Entering Link 1 = C:\G09W\l1.exe PID= 3580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G.chk ---------------------------------------------------------------- # opt=(tight,qst2) freq hf/3-21g geom=connectivity int=grid=fine ---------------------------------------------------------------- 1/5=1,7=10,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-4/1,2,3; 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=1,7=10,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-4/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ BOAT_TS_321G ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.21688 2.05505 1.76988 C 0.31904 1.11855 1.54842 C 0.5008 -0.04224 0.60166 C -0.58695 0.29726 -0.45314 C -1.13581 1.57262 0.13764 C -1.04307 2.7604 -0.42161 H 1.03202 2.86914 2.44458 H -0.63241 1.16247 2.05099 H -1.6183 1.47018 1.09497 H -0.56909 2.9021 -1.37562 H -1.43927 3.64046 0.04816 H 2.17703 2.04501 1.28732 H 0.30623 -1.00132 1.07148 H 1.49519 -0.08183 0.16998 H -0.16981 0.43783 -1.44458 H -1.3315 -0.49017 -0.51664 --------- TS_BOAT_2 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54387 0.16975 -0.5274 C -1.1866 1.44975 -0.05272 C -1.12295 2.60199 -0.68557 C 1.38567 1.93309 1.86309 C 0.42922 1.0595 1.63019 C 0.5008 -0.04224 0.60166 H -1.24383 -0.65863 -0.57515 H -1.71444 1.38412 0.88368 H -0.49187 1.11661 2.18524 H 1.49519 -0.08183 0.16998 H 0.30623 -1.00132 1.07148 H -0.08126 0.26768 -1.50368 H -1.58723 3.48834 -0.29702 H -0.60572 2.70649 -1.62174 H 2.31827 1.90796 1.3297 H 1.27879 2.7079 2.59821 Iteration 1 RMS(Cart)= 0.07998643 RMS(Int)= 0.63527547 Iteration 2 RMS(Cart)= 0.05190746 RMS(Int)= 0.62940740 Iteration 3 RMS(Cart)= 0.04888299 RMS(Int)= 0.62699607 Iteration 4 RMS(Cart)= 0.04567553 RMS(Int)= 0.62783523 Iteration 5 RMS(Cart)= 0.04060420 RMS(Int)= 0.63148026 Iteration 6 RMS(Cart)= 0.03631287 RMS(Int)= 0.63713644 Iteration 7 RMS(Cart)= 0.02766681 RMS(Int)= 0.64186459 Iteration 8 RMS(Cart)= 0.02523534 RMS(Int)= 0.64443720 Iteration 9 RMS(Cart)= 0.01683984 RMS(Int)= 0.64614110 Iteration 10 RMS(Cart)= 0.00123013 RMS(Int)= 0.64683036 Iteration 11 RMS(Cart)= 0.00044201 RMS(Int)= 0.64708715 Iteration 12 RMS(Cart)= 0.00017390 RMS(Int)= 0.64718265 Iteration 13 RMS(Cart)= 0.00007052 RMS(Int)= 0.64721829 Iteration 14 RMS(Cart)= 0.00002983 RMS(Int)= 0.64723167 Iteration 15 RMS(Cart)= 0.00001318 RMS(Int)= 0.64723672 Iteration 16 RMS(Cart)= 0.00000605 RMS(Int)= 0.64723865 Iteration 17 RMS(Cart)= 0.00000286 RMS(Int)= 0.64723939 Iteration 18 RMS(Cart)= 0.00000138 RMS(Int)= 0.64723968 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.64723980 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.64723985 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.64723987 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.64723987 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.64723988 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.64723988 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64723988 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.64723988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64723988 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.64723988 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4871 2.6713 0.1822 0.1841 1.0109 2 6.0964 4.5457 -1.5811 -1.5507 0.9808 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0404 0.0096 0.0096 5 2.8514 2.6774 -0.1822 -0.1740 0.9551 6 2.0351 2.0351 0.0000 0.0000 7 2.9343 4.8743 1.9704 1.9401 0.9846 8 2.0514 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0404 -0.0096 -0.0096 10 2.8514 2.6707 -0.1822 -0.1807 0.9921 11 2.0499 2.0404 -0.0096 -0.0096 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4871 2.6615 0.1822 0.1743 0.9571 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 1.4360 0.3132 0.3170 1.0123 18 2.1270 2.1068 -0.0797 -0.0202 0.2538 19 2.1262 2.0906 -0.0784 -0.0356 0.4548 20 1.7118 1.7272 0.1145 0.0155 0.1350 21 1.8996 1.9196 0.0304 0.0201 0.6595 22 2.0300 2.0100 -0.0750 -0.0199 0.2659 23 2.1783 2.1841 0.0000 0.0059 24 2.0888 2.0500 -0.0364 -0.0388 1.0649 25 2.0160 2.0490 0.0364 0.0330 0.9072 26 1.7453 1.4313 -0.3288 -0.3140 0.9552 27 1.9676 2.0892 0.0797 0.1216 1.5258 28 1.9695 2.0785 0.0784 0.1090 1.3907 29 1.9408 1.9323 -0.0861 -0.0085 0.0986 30 1.9604 1.9053 -0.0444 -0.0551 1.2405 31 1.8800 1.9459 0.0750 0.0659 0.8792 32 1.7453 1.3954 -0.3508 -0.3499 0.9974 33 1.9604 1.8806 -0.0659 -0.0798 1.2113 34 1.9408 1.9814 -0.0439 0.0406 -0.9248 35 1.9695 2.0898 0.0784 0.1203 1.5355 36 1.9676 2.0856 0.0797 0.1180 1.4810 37 1.8800 1.9448 0.0750 0.0648 0.8642 38 2.1783 2.1768 0.0000 -0.0015 39 2.0160 2.0522 0.0364 0.0362 0.9944 40 2.0888 2.0541 -0.0364 -0.0347 0.9527 41 1.1190 1.5143 0.4122 0.3953 0.9590 42 1.8996 1.8958 0.0050 -0.0038 43 1.7118 1.7031 0.0896 -0.0087 -0.0971 44 2.1262 2.0777 -0.1035 -0.0485 0.4687 45 2.1270 2.1044 -0.1038 -0.0226 0.2173 46 2.0300 2.0121 -0.0750 -0.0179 0.2386 47 1.6733 1.8361 0.1640 0.1628 0.9926 48 -1.4494 -1.2978 0.1637 0.1516 0.9263 49 3.1260 -2.7738 -2.6727 -5.8998 2.2074 50 0.0033 0.3755 0.4685 0.3722 0.7944 51 -0.0191 -0.0602 -0.0328 -0.0412 1.2542 52 3.1414 3.0890 -0.0332 -0.0524 1.5786 53 0.0000 0.0001 0.0000 0.0001 54 -2.0417 -2.0874 -0.0417 -0.0457 1.0966 55 2.1222 2.1019 -0.0046 -0.0202 56 -2.1222 -2.0947 0.0200 0.0275 1.3720 57 2.1193 2.1010 -0.0217 -0.0184 0.8461 58 0.0000 0.0071 0.0154 0.0071 0.4639 59 2.0417 2.0761 0.0255 0.0344 1.3504 60 0.0000 -0.0114 -0.0162 -0.0114 0.7027 61 -2.1193 -2.1052 0.0209 0.0141 0.6755 62 -2.0013 -1.8275 0.1906 0.1739 0.9120 63 2.2195 2.5475 -2.6727 0.3280 -0.1227 64 0.0847 0.0493 -0.0328 -0.0354 1.0781 65 1.1221 1.3064 0.1903 0.1844 0.9689 66 -0.9403 -0.6018 0.4685 0.3385 0.7225 67 -3.0750 -3.0999 -0.0332 -0.0249 0.7500 68 0.0000 -0.0157 -0.0199 -0.0157 0.7861 69 2.0927 2.0469 -0.0320 -0.0457 1.4308 70 -2.0821 -2.0738 -0.0074 0.0084 71 2.0821 2.0579 -0.0121 -0.0243 2.0025 72 -2.1084 -2.1627 -0.0242 -0.0543 2.2492 73 0.0000 -0.0002 0.0004 -0.0002 74 -2.0927 -2.0768 0.0016 0.0159 75 0.0000 -0.0142 -0.0104 -0.0142 1.3598 76 2.1084 2.1483 0.0142 0.0399 2.8179 77 2.0013 1.7758 -0.2318 -0.2256 0.9731 78 -1.1221 -1.3506 -0.2314 -0.2285 0.9874 79 -0.0847 -0.0532 0.0328 0.0315 0.9597 80 3.0750 3.1036 0.0332 0.0285 0.8598 81 -2.2195 -2.5624 2.6727 -0.3429 -0.1283 82 0.9403 0.5944 -0.4685 -0.3459 0.7383 83 -1.6733 -1.8301 -0.1640 -0.1568 0.9560 84 0.0191 0.0816 0.0496 0.0626 1.2620 85 -3.1260 2.7620 2.6558 5.8880 2.2170 86 1.4494 1.2963 -0.1637 -0.1532 0.9357 87 -3.1414 -3.0752 0.0499 0.0662 1.3265 88 -0.0033 -0.3948 -0.4854 -0.3915 0.8066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4136 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4055 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) 1.4168 1.5089 1.3161 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.5794 1.5528 3.6382 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) 1.4133 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) 1.4084 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) 82.2773 64.1121 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7088 121.8675 112.7375 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7805 121.8227 112.8417 estimate D2E/DX2 ! ! A4 A(6,1,7) 98.9638 98.0785 111.1992 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.9872 108.8384 112.3225 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.1669 116.3095 107.715 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1415 124.8058 124.8058 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4577 119.6797 115.5065 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3995 115.5065 119.6797 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.0067 100.0 62.3252 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.7026 112.7375 121.8675 estimate D2E/DX2 ! ! A12 A(2,3,14) 119.0868 112.8417 121.8227 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.7127 111.1992 101.3315 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.1664 112.3225 107.234 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.4932 107.715 116.3095 estimate D2E/DX2 ! ! A16 A(3,4,5) 79.9528 100.0 59.7999 estimate D2E/DX2 ! ! A17 A(3,4,15) 107.7496 112.3225 104.7724 estimate D2E/DX2 ! ! A18 A(3,4,16) 113.5274 111.1992 106.1643 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.7369 112.8417 121.8227 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.4984 112.7375 121.8675 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.4288 107.715 116.3095 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.7213 124.8058 124.8058 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.5815 115.5065 119.6797 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6917 119.6797 115.5065 estimate D2E/DX2 ! ! A25 A(1,6,5) 86.7615 64.1121 111.3488 estimate D2E/DX2 ! ! A26 A(1,6,10) 108.6185 108.8384 109.4122 estimate D2E/DX2 ! ! A27 A(1,6,11) 97.5803 98.0785 108.3445 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.0431 121.8227 109.9612 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.575 121.8675 109.9726 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.284 116.3095 107.715 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2011 95.8716 114.6688 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.3592 -83.0466 -64.2899 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.9253 179.1081 -127.1654 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.5144 0.1899 53.876 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -3.4511 -1.0921 -4.854 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 176.9885 179.9897 176.1873 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0043 0.0 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.6018 -116.9816 -121.7602 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.4313 121.5904 121.0626 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.0176 -121.5904 -119.2978 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.3762 121.4279 118.942 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.4094 0.0 1.7648 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.9529 116.9816 119.9012 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.6532 0.0 -1.8591 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.6201 -121.4279 -119.0362 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -104.7074 -114.6688 -92.8226 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 145.9586 127.1654 -179.1081 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.8262 4.854 1.0921 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 74.8531 64.2899 86.0956 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -34.4808 -53.876 -0.1899 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.6133 -176.1873 -179.9897 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.8973 0.0 -2.283 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.2804 119.9012 116.2379 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.8193 -119.2978 -120.143 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.9083 119.2978 117.91 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.914 -120.801 -123.5691 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.0137 0.0 0.05 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.9903 -119.9012 -119.7161 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.8126 0.0 -1.1952 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.0877 120.801 122.424 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 101.7454 114.6688 88.1074 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -77.3837 -64.2899 -90.8108 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -3.0489 -4.854 -1.0921 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 177.822 176.1873 179.9897 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.8132 -127.1654 179.1081 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 34.0577 53.876 0.1899 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -104.8567 -95.8716 -114.6688 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 4.6763 1.0921 6.7722 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 158.2492 -179.1081 125.2258 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.2715 83.0466 64.2899 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -176.1955 -179.9897 -174.2691 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -22.6225 -0.1899 -55.8156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012690 2.272191 1.479046 2 6 0 0.338278 1.031184 1.536097 3 6 0 0.809330 -0.179715 0.971044 4 6 0 -1.002095 0.355051 -0.785656 5 6 0 -1.173502 1.453132 0.087392 6 6 0 -0.687441 2.752876 -0.153350 7 1 0 0.789733 3.053918 2.189291 8 1 0 -0.611500 1.005026 2.043050 9 1 0 -1.702537 1.279418 1.009189 10 1 0 -0.208528 2.966959 -1.097056 11 1 0 -1.126291 3.604200 0.344559 12 1 0 1.989524 2.331207 1.022888 13 1 0 0.598902 -1.117106 1.463256 14 1 0 1.776085 -0.193530 0.490457 15 1 0 -0.508004 0.497700 -1.735021 16 1 0 -1.773668 -0.396992 -0.851691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413572 0.000000 3 C 2.512223 1.416845 0.000000 4 C 3.586594 2.764831 2.579385 0.000000 5 C 2.717902 2.135946 2.716367 1.413285 0.000000 6 C 2.405457 2.621174 3.479177 2.499676 1.408384 7 H 1.079470 2.173000 3.455559 4.398276 3.291624 8 H 2.135837 1.076924 2.138122 2.928585 2.083565 9 H 2.928962 2.122304 2.905167 2.136946 1.076924 10 H 2.934344 3.313565 3.900593 2.747505 2.150758 11 H 2.763430 3.191416 4.296175 3.442350 2.166900 12 H 1.079708 2.163344 2.774937 4.015695 3.413342 13 H 3.414499 2.165266 1.079470 3.128585 3.411823 14 H 2.764029 2.158836 1.079708 3.106073 3.402061 15 H 3.973859 3.420674 3.084971 1.079708 2.162620 16 H 4.507845 3.493069 3.168825 1.079470 2.159869 6 7 8 9 10 6 C 0.000000 7 H 2.785792 0.000000 8 H 2.808010 2.486524 0.000000 9 H 2.133775 3.279161 1.527914 0.000000 10 H 1.079708 3.435718 3.724491 3.084821 0.000000 11 H 1.079470 2.716062 3.147314 2.485639 1.823902 12 H 2.954232 1.822720 3.092704 3.838979 3.119259 13 H 4.386896 4.238040 2.510911 3.353524 4.887405 14 H 3.894195 3.795371 3.089926 3.813065 4.055561 15 H 2.760380 4.859897 3.813386 3.093328 2.567864 16 H 3.404297 5.265679 3.419914 2.505650 3.718338 11 12 13 14 15 11 H 0.000000 12 H 3.433503 0.000000 13 H 5.149611 3.744144 0.000000 14 H 4.782031 2.589080 1.784682 0.000000 15 H 3.789099 4.147946 3.749909 3.263068 0.000000 16 H 4.226067 5.011859 3.392143 3.800461 1.783999 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 1.447832 1.012395 -0.197038 2 6 0 1.042545 -0.187858 0.430113 3 6 0 1.012466 -1.461803 -0.189249 4 6 0 -1.524294 -0.995103 -0.205480 5 6 0 -1.061686 0.178851 0.431070 6 6 0 -0.920980 1.430664 -0.198782 7 1 0 1.767879 1.860112 0.389649 8 1 0 0.725227 -0.128687 1.457524 9 1 0 -0.784362 0.106953 1.469187 10 1 0 -1.250408 1.543169 -1.220833 11 1 0 -0.905518 2.339590 0.383344 12 1 0 1.819207 0.988970 -1.210597 13 1 0 1.234608 -2.344243 0.391448 14 1 0 1.361471 -1.559322 -1.206330 15 1 0 -1.844989 -0.954867 -1.235677 16 1 0 -2.098413 -1.714547 0.358473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3331101 3.5927923 2.2675313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9658517441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.478647929 A.U. after 16 cycles Convg = 0.3963D-08 -V/T = 2.0026 ********************************************************************** 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 -- -11.18069 -11.17701 -11.17480 -11.17231 -11.17054 Alpha occ. eigenvalues -- -11.16354 -1.09300 -1.02362 -0.92285 -0.88376 Alpha occ. eigenvalues -- -0.80067 -0.72340 -0.65925 -0.61782 -0.60029 Alpha occ. eigenvalues -- -0.57288 -0.53769 -0.52911 -0.51373 -0.48053 Alpha occ. eigenvalues -- -0.46535 -0.26978 -0.26025 Alpha virt. eigenvalues -- 0.09213 0.12789 0.25034 0.29527 0.30445 Alpha virt. eigenvalues -- 0.32459 0.34578 0.34922 0.35548 0.36327 Alpha virt. eigenvalues -- 0.36690 0.39694 0.47148 0.50531 0.55204 Alpha virt. eigenvalues -- 0.57268 0.61934 0.82900 0.85953 0.95489 Alpha virt. eigenvalues -- 0.97519 0.98650 1.01669 1.02570 1.03750 Alpha virt. eigenvalues -- 1.06065 1.06163 1.11423 1.14675 1.23039 Alpha virt. eigenvalues -- 1.23331 1.25274 1.26269 1.30963 1.32219 Alpha virt. eigenvalues -- 1.35972 1.36306 1.36742 1.37955 1.38454 Alpha virt. eigenvalues -- 1.44363 1.45093 1.56098 1.62357 1.66796 Alpha virt. eigenvalues -- 1.77540 1.84237 2.01141 2.08476 2.34124 Alpha virt. eigenvalues -- 2.95049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272812 0.440720 -0.076378 -0.002989 -0.042923 0.052855 2 C 0.440720 5.626793 0.478488 -0.035449 -0.340732 -0.049792 3 C -0.076378 0.478488 5.242368 0.042362 -0.042014 -0.005501 4 C -0.002989 -0.035449 0.042362 5.216808 0.479494 -0.079496 5 C -0.042923 -0.340732 -0.042014 0.479494 5.643217 0.435744 6 C 0.052855 -0.049792 -0.005501 -0.079496 0.435744 5.294763 7 H 0.389512 -0.047753 0.001902 -0.000012 0.000662 -0.001966 8 H -0.046269 0.407750 -0.041166 0.000488 -0.019735 0.000434 9 H 0.001827 -0.020660 0.000426 -0.040130 0.408626 -0.046448 10 H -0.001083 0.000814 0.000098 0.000229 -0.051626 0.394843 11 H -0.002409 0.000454 -0.000007 0.001971 -0.048451 0.390811 12 H 0.393133 -0.049691 0.000450 0.000045 0.000778 -0.001333 13 H 0.002230 -0.047581 0.389436 -0.000500 0.000111 -0.000013 14 H -0.000086 -0.054095 0.393703 -0.000527 0.000932 0.000161 15 H 0.000120 0.000758 -0.000797 0.392822 -0.052531 0.000087 16 H -0.000019 0.000252 -0.000331 0.388153 -0.047855 0.002348 7 8 9 10 11 12 1 C 0.389512 -0.046269 0.001827 -0.001083 -0.002409 0.393133 2 C -0.047753 0.407750 -0.020660 0.000814 0.000454 -0.049691 3 C 0.001902 -0.041166 0.000426 0.000098 -0.000007 0.000450 4 C -0.000012 0.000488 -0.040130 0.000229 0.001971 0.000045 5 C 0.000662 -0.019735 0.408626 -0.051626 -0.048451 0.000778 6 C -0.001966 0.000434 -0.046448 0.394843 0.390811 -0.001333 7 H 0.461891 -0.000870 0.000021 -0.000012 -0.000080 -0.023346 8 H -0.000870 0.472975 -0.008142 -0.000023 0.000118 0.001937 9 H 0.000021 -0.008142 0.470003 0.001994 -0.001032 -0.000030 10 H -0.000012 -0.000023 0.001994 0.462370 -0.023057 -0.000083 11 H -0.000080 0.000118 -0.001032 -0.023057 0.462050 0.000008 12 H -0.023346 0.001937 -0.000030 -0.000083 0.000008 0.461349 13 H -0.000053 -0.001934 0.000068 0.000001 -0.000001 -0.000001 14 H 0.000021 0.002190 -0.000037 -0.000008 0.000001 0.001602 15 H 0.000001 -0.000027 0.002116 0.001625 0.000018 -0.000007 16 H 0.000000 0.000014 -0.001949 0.000004 -0.000055 0.000000 13 14 15 16 1 C 0.002230 -0.000086 0.000120 -0.000019 2 C -0.047581 -0.054095 0.000758 0.000252 3 C 0.389436 0.393703 -0.000797 -0.000331 4 C -0.000500 -0.000527 0.392822 0.388153 5 C 0.000111 0.000932 -0.052531 -0.047855 6 C -0.000013 0.000161 0.000087 0.002348 7 H -0.000053 0.000021 0.000001 0.000000 8 H -0.001934 0.002190 -0.000027 0.000014 9 H 0.000068 -0.000037 0.002116 -0.001949 10 H 0.000001 -0.000008 0.001625 0.000004 11 H -0.000001 0.000001 0.000018 -0.000055 12 H -0.000001 0.001602 -0.000007 0.000000 13 H 0.482054 -0.030629 -0.000002 -0.000028 14 H -0.030629 0.489807 -0.000055 -0.000006 15 H -0.000002 -0.000055 0.484954 -0.030528 16 H -0.000028 -0.000006 -0.030528 0.480944 Mulliken atomic charges: 1 1 C -0.381054 2 C -0.310277 3 C -0.383040 4 C -0.363269 5 C -0.323694 6 C -0.387497 7 H 0.220082 8 H 0.232262 9 H 0.233346 10 H 0.213916 11 H 0.219661 12 H 0.215191 13 H 0.206844 14 H 0.197027 15 H 0.201448 16 H 0.209056 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054219 2 C -0.078016 3 C 0.020830 4 C 0.047234 5 C -0.090348 6 C 0.046080 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 614.2521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0545 Y= 0.5773 Z= 0.3011 Tot= 0.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8962 YY= -37.5272 ZZ= -36.6222 XY= 1.3324 XZ= -0.0501 YZ= -0.0710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2143 YY= 1.1546 ZZ= 2.0596 XY= 1.3324 XZ= -0.0501 YZ= -0.0710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3214 YYY= 3.5697 ZZZ= -0.3015 XYY= 1.4415 XXY= -1.7522 XXZ= -5.2189 XZZ= -0.0532 YZZ= 0.4391 YYZ= 2.4532 XYZ= 1.3750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.3507 YYYY= -329.2390 ZZZZ= -91.7618 XXXY= 18.7164 XXXZ= -1.3422 YYYX= -3.6438 YYYZ= 0.7608 ZZZX= -0.1631 ZZZY= -0.5381 XXYY= -112.7746 XXZZ= -79.7850 YYZZ= -71.5185 XXYZ= -1.1483 YYXZ= 0.7597 ZZXY= 0.2270 N-N= 2.249658517441D+02 E-N=-9.877929340313D+02 KE= 2.308896926615D+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 -0.022243249 -0.031203977 -0.009696385 2 6 0.103614860 -0.036244262 0.055499436 3 6 0.002327879 0.044419151 0.033475996 4 6 -0.017570751 0.050374457 0.016074667 5 6 -0.061166888 0.012484015 -0.102799350 6 6 -0.002601596 -0.028908195 0.006031252 7 1 -0.006816465 -0.002725265 -0.007487231 8 1 0.027428785 -0.005561421 0.018798642 9 1 -0.019039727 0.006854962 -0.025899958 10 1 0.001825474 -0.002670410 0.005744176 11 1 0.005988514 -0.006715647 0.004864597 12 1 -0.006364563 -0.001176682 -0.002330261 13 1 -0.018992133 0.002016939 -0.012371911 14 1 -0.005191951 0.005717696 -0.004775039 15 1 0.006404785 0.002587862 0.007131745 16 1 0.012397024 -0.009249223 0.017739623 ------------------------------------------------------------------- Cartesian Forces: Max 0.103614860 RMS 0.029585704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068251790 RMS 0.022067510 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 --- 0.00715 0.01797 0.01888 0.01946 0.03294 Eigenvalues --- 0.03388 0.03750 0.04001 0.04884 0.05096 Eigenvalues --- 0.05117 0.05280 0.05744 0.06046 0.07312 Eigenvalues --- 0.07568 0.07787 0.07868 0.08195 0.08531 Eigenvalues --- 0.08816 0.10306 0.10491 0.12286 0.15992 Eigenvalues --- 0.15999 0.17440 0.21952 0.36028 0.36030 Eigenvalues --- 0.36030 0.36030 0.36057 0.36058 0.36058 Eigenvalues --- 0.36058 0.36369 0.36369 0.39061 0.41361 Eigenvalues --- 0.42706 0.437081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D14 D15 D11 D12 D29 1 0.23156 0.22977 0.22960 0.22781 0.22132 D26 D30 D13 D10 D27 1 0.21459 0.21319 0.20872 0.20676 0.20647 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06068 0.06068 0.02365 0.05096 2 R2 -0.52577 -0.52577 0.00052 0.01797 3 R3 0.00382 0.00382 0.01101 0.01888 4 R4 0.00317 0.00317 -0.01072 0.01946 5 R5 -0.06070 -0.06070 -0.02054 0.03294 6 R6 0.00000 0.00000 -0.03793 0.03388 7 R7 0.65496 0.65496 0.03723 0.03750 8 R8 -0.00382 -0.00382 0.00563 0.04001 9 R9 -0.00317 -0.00317 0.00851 0.04884 10 R10 -0.06054 -0.06054 -0.00018 0.00715 11 R11 -0.00317 -0.00317 -0.00700 0.05117 12 R12 -0.00382 -0.00382 0.00290 0.05280 13 R13 0.06042 0.06042 0.00319 0.05744 14 R14 0.00000 0.00000 -0.00759 0.06046 15 R15 0.00317 0.00317 0.00214 0.07312 16 R16 0.00382 0.00382 0.00259 0.07568 17 A1 0.10223 0.10223 -0.00315 0.07787 18 A2 -0.01765 -0.01765 0.00090 0.07868 19 A3 -0.02283 -0.02283 0.00172 0.08195 20 A4 0.03511 0.03511 -0.00002 0.08531 21 A5 0.00639 0.00639 -0.00303 0.08816 22 A6 -0.01935 -0.01935 -0.02303 0.10306 23 A7 -0.00012 -0.00012 -0.04334 0.10491 24 A8 -0.01198 -0.01198 -0.00273 0.12286 25 A9 0.01210 0.01210 0.00121 0.15992 26 A10 -0.10712 -0.10712 0.00134 0.15999 27 A11 0.03512 0.03512 0.00452 0.17440 28 A12 0.02762 0.02762 0.02991 0.21952 29 A13 -0.02741 -0.02741 -0.00107 0.36028 30 A14 -0.01214 -0.01214 -0.00280 0.36030 31 A15 0.02647 0.02647 -0.00064 0.36030 32 A16 -0.11400 -0.11400 -0.00248 0.36030 33 A17 -0.01919 -0.01919 -0.00091 0.36057 34 A18 -0.01343 -0.01343 -0.00128 0.36058 35 A19 0.02695 0.02695 -0.00378 0.36058 36 A20 0.03423 0.03423 -0.00217 0.36058 37 A21 0.02610 0.02610 -0.00760 0.36369 38 A22 -0.00023 -0.00023 -0.00696 0.36369 39 A23 0.01211 0.01211 -0.00580 0.39061 40 A24 -0.01188 -0.01188 -0.00187 0.41361 41 A25 0.13441 0.13441 -0.03194 0.42706 42 A26 -0.00273 -0.00273 -0.04787 0.43708 43 A27 0.02544 0.02544 0.000001000.00000 44 A28 -0.02953 -0.02953 0.000001000.00000 45 A29 -0.02233 -0.02233 0.000001000.00000 46 A30 -0.01890 -0.01890 0.000001000.00000 47 D1 0.05001 0.05001 0.000001000.00000 48 D2 0.04963 0.04963 0.000001000.00000 49 D3 0.15187 0.15187 0.000001000.00000 50 D4 0.15149 0.15149 0.000001000.00000 51 D5 -0.01328 -0.01328 0.000001000.00000 52 D6 -0.01366 -0.01366 0.000001000.00000 53 D7 0.00041 0.00041 0.000001000.00000 54 D8 -0.01563 -0.01563 0.000001000.00000 55 D9 -0.00553 -0.00553 0.000001000.00000 56 D10 0.01000 0.01000 0.000001000.00000 57 D11 -0.00604 -0.00604 0.000001000.00000 58 D12 0.00407 0.00407 0.000001000.00000 59 D13 0.01121 0.01121 0.000001000.00000 60 D14 -0.00483 -0.00483 0.000001000.00000 61 D15 0.00527 0.00527 0.000001000.00000 62 D16 0.05901 0.05901 0.000001000.00000 63 D17 0.14828 0.14828 0.000001000.00000 64 D18 -0.01183 -0.01183 0.000001000.00000 65 D19 0.05929 0.05929 0.000001000.00000 66 D20 0.14856 0.14856 0.000001000.00000 67 D21 -0.01156 -0.01156 0.000001000.00000 68 D22 -0.00685 -0.00685 0.000001000.00000 69 D23 -0.00855 -0.00855 0.000001000.00000 70 D24 0.00167 0.00167 0.000001000.00000 71 D25 -0.00852 -0.00852 0.000001000.00000 72 D26 -0.01022 -0.01022 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.00161 -0.00161 0.000001000.00000 75 D29 -0.00331 -0.00331 0.000001000.00000 76 D30 0.00692 0.00692 0.000001000.00000 77 D31 -0.07313 -0.07313 0.000001000.00000 78 D32 -0.07322 -0.07322 0.000001000.00000 79 D33 0.01186 0.01186 0.000001000.00000 80 D34 0.01178 0.01178 0.000001000.00000 81 D35 -0.14884 -0.14884 0.000001000.00000 82 D36 -0.14892 -0.14892 0.000001000.00000 83 D37 -0.04993 -0.04993 0.000001000.00000 84 D38 0.01938 0.01938 0.000001000.00000 85 D39 -0.15823 -0.15823 0.000001000.00000 86 D40 -0.04966 -0.04966 0.000001000.00000 87 D41 0.01965 0.01965 0.000001000.00000 88 D42 -0.15796 -0.15796 0.000001000.00000 RFO step: Lambda0=6.024060516D-02 Lambda=-6.29594246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.03610006 RMS(Int)= 0.00129460 Iteration 2 RMS(Cart)= 0.00187607 RMS(Int)= 0.00020963 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00020963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67126 -0.05155 0.00000 -0.02688 -0.02697 2.64429 R2 4.54565 0.04918 0.00000 0.21108 0.21114 4.75679 R3 2.03990 -0.00549 0.00000 -0.00211 -0.00211 2.03779 R4 2.04035 -0.00484 0.00000 -0.00180 -0.00180 2.03855 R5 2.67745 -0.06684 0.00000 0.01135 0.01128 2.68873 R6 2.03509 -0.01521 0.00000 -0.00231 -0.00231 2.03278 R7 4.87433 0.05618 0.00000 -0.18799 -0.18804 4.68629 R8 2.03990 -0.00369 0.00000 0.00071 0.00071 2.04061 R9 2.04035 -0.00260 0.00000 0.00066 0.00066 2.04101 R10 2.67072 -0.06825 0.00000 0.01131 0.01139 2.68211 R11 2.04035 -0.00300 0.00000 0.00060 0.00060 2.04095 R12 2.03990 -0.00350 0.00000 0.00074 0.00074 2.04064 R13 2.66146 -0.04117 0.00000 -0.02537 -0.02529 2.63617 R14 2.03509 -0.01392 0.00000 -0.00211 -0.00211 2.03298 R15 2.04035 -0.00474 0.00000 -0.00178 -0.00178 2.03857 R16 2.03990 -0.00549 0.00000 -0.00211 -0.00211 2.03779 A1 1.43601 0.03020 0.00000 -0.02179 -0.02194 1.41406 A2 2.10677 -0.00241 0.00000 0.00497 0.00458 2.11134 A3 2.09056 -0.00589 0.00000 0.00603 0.00559 2.09615 A4 1.72724 0.00472 0.00000 -0.01081 -0.01071 1.71654 A5 1.91964 -0.03219 0.00000 -0.01351 -0.01338 1.90626 A6 2.01004 0.00669 0.00000 0.00807 0.00772 2.01776 A7 2.18413 0.02803 0.00000 0.00474 0.00466 2.18879 A8 2.05002 -0.01470 0.00000 0.00147 0.00148 2.05151 A9 2.04901 -0.01344 0.00000 -0.00628 -0.00626 2.04274 A10 1.43129 0.02271 0.00000 0.04755 0.04736 1.47865 A11 2.08921 -0.00349 0.00000 -0.01263 -0.01337 2.07583 A12 2.07846 -0.00540 0.00000 -0.01127 -0.01156 2.06690 A13 1.93230 0.00294 0.00000 0.00891 0.00924 1.94154 A14 1.90531 -0.03195 0.00000 -0.00753 -0.00738 1.89793 A15 1.94592 0.01160 0.00000 -0.00602 -0.00637 1.93955 A16 1.39544 0.02478 0.00000 0.05071 0.05075 1.44619 A17 1.88059 -0.03173 0.00000 -0.00506 -0.00492 1.87567 A18 1.98143 0.00097 0.00000 0.00342 0.00359 1.98501 A19 2.08980 -0.00627 0.00000 -0.01113 -0.01156 2.07825 A20 2.08564 -0.00397 0.00000 -0.01237 -0.01305 2.07259 A21 1.94480 0.01264 0.00000 -0.00581 -0.00613 1.93867 A22 2.17680 0.02663 0.00000 0.00445 0.00452 2.18131 A23 2.05218 -0.01583 0.00000 -0.00703 -0.00708 2.04510 A24 2.05411 -0.01105 0.00000 0.00244 0.00238 2.05649 A25 1.51427 0.02421 0.00000 -0.03413 -0.03401 1.48026 A26 1.89575 -0.03144 0.00000 -0.01043 -0.01032 1.88543 A27 1.70310 0.00797 0.00000 -0.00691 -0.00688 1.69622 A28 2.07769 -0.00273 0.00000 0.00867 0.00803 2.08572 A29 2.10443 -0.00312 0.00000 0.00659 0.00601 2.11044 A30 2.01209 0.00505 0.00000 0.00778 0.00746 2.01955 D1 1.83611 -0.04132 0.00000 -0.03905 -0.03904 1.79706 D2 -1.29781 -0.02170 0.00000 -0.02812 -0.02805 -1.32586 D3 -2.77377 -0.01802 0.00000 -0.06473 -0.06485 -2.83862 D4 0.37550 0.00159 0.00000 -0.05380 -0.05386 0.32164 D5 -0.06023 -0.02076 0.00000 -0.01161 -0.01153 -0.07176 D6 3.08903 -0.00114 0.00000 -0.00068 -0.00054 3.08849 D7 0.00007 0.00026 0.00000 -0.00034 -0.00030 -0.00022 D8 -2.08745 -0.00147 0.00000 0.00389 0.00379 -2.08366 D9 2.10192 0.00015 0.00000 0.00209 0.00219 2.10411 D10 -2.09470 -0.00012 0.00000 -0.00383 -0.00382 -2.09852 D11 2.10096 -0.00185 0.00000 0.00040 0.00026 2.10123 D12 0.00714 -0.00023 0.00000 -0.00140 -0.00134 0.00581 D13 2.07612 0.00279 0.00000 -0.00196 -0.00190 2.07422 D14 -0.01140 0.00106 0.00000 0.00227 0.00219 -0.00921 D15 -2.10522 0.00268 0.00000 0.00047 0.00059 -2.10463 D16 -1.82749 0.04411 0.00000 0.00311 0.00320 -1.82429 D17 2.54746 0.02829 0.00000 -0.03291 -0.03264 2.51482 D18 0.04933 0.01962 0.00000 0.01980 0.01966 0.06898 D19 1.30643 0.02450 0.00000 -0.00778 -0.00772 1.29872 D20 -0.60180 0.00868 0.00000 -0.04380 -0.04355 -0.64535 D21 -3.09994 0.00001 0.00000 0.00891 0.00874 -3.09119 D22 -0.01566 0.00027 0.00000 0.00251 0.00243 -0.01323 D23 2.04693 0.00127 0.00000 0.00457 0.00447 2.05140 D24 -2.07379 -0.00531 0.00000 -0.00432 -0.00460 -2.07839 D25 2.05789 0.00471 0.00000 0.00626 0.00649 2.06438 D26 -2.16271 0.00571 0.00000 0.00832 0.00854 -2.15417 D27 -0.00024 -0.00086 0.00000 -0.00056 -0.00054 -0.00078 D28 -2.07677 -0.00042 0.00000 -0.00052 -0.00045 -2.07723 D29 -0.01418 0.00058 0.00000 0.00154 0.00159 -0.01259 D30 2.14829 -0.00600 0.00000 -0.00735 -0.00748 2.14080 D31 1.77579 -0.04253 0.00000 0.00262 0.00262 1.77841 D32 -1.35060 -0.02253 0.00000 0.01354 0.01349 -1.33711 D33 -0.05321 -0.01966 0.00000 -0.01949 -0.01932 -0.07253 D34 3.10358 0.00034 0.00000 -0.00857 -0.00844 3.09514 D35 -2.56237 -0.02820 0.00000 0.03345 0.03330 -2.52907 D36 0.59442 -0.00820 0.00000 0.04437 0.04417 0.63859 D37 -1.83009 0.04324 0.00000 0.03963 0.03954 -1.79055 D38 0.08162 0.02043 0.00000 0.00937 0.00927 0.09088 D39 2.76197 0.01979 0.00000 0.06764 0.06770 2.82967 D40 1.29628 0.02318 0.00000 0.02861 0.02853 1.32481 D41 -3.07519 0.00037 0.00000 -0.00164 -0.00175 -3.07694 D42 -0.39484 -0.00027 0.00000 0.05662 0.05668 -0.33815 Item Value Threshold Converged? Maximum Force 0.068252 0.000015 NO RMS Force 0.022068 0.000010 NO Maximum Displacement 0.087028 0.000060 NO RMS Displacement 0.037148 0.000040 NO Predicted change in Energy=-5.433413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043013 2.251518 1.518729 2 6 0 0.351127 1.035701 1.552126 3 6 0 0.778156 -0.173058 0.934915 4 6 0 -0.963088 0.342703 -0.753827 5 6 0 -1.184815 1.470852 0.078373 6 6 0 -0.733495 2.763350 -0.189565 7 1 0 0.816664 3.038277 2.220598 8 1 0 -0.589861 1.013016 2.072861 9 1 0 -1.722726 1.306762 0.995480 10 1 0 -0.244065 2.971271 -1.128160 11 1 0 -1.162558 3.615419 0.313154 12 1 0 2.013126 2.309260 1.050474 13 1 0 0.577437 -1.111630 1.429749 14 1 0 1.741406 -0.188582 0.446618 15 1 0 -0.464553 0.479859 -1.702040 16 1 0 -1.734796 -0.409200 -0.825989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399297 0.000000 3 C 2.507899 1.422815 0.000000 4 C 3.582252 2.743142 2.479877 0.000000 5 C 2.765372 2.172653 2.699881 1.419310 0.000000 6 C 2.517185 2.682287 3.488844 2.496124 1.395002 7 H 1.078352 2.161918 3.459354 4.390995 3.324435 8 H 2.123024 1.075703 2.138495 2.928957 2.131096 9 H 2.969119 2.164300 2.906535 2.136945 1.075806 10 H 3.029956 3.359258 3.897180 2.750724 2.142892 11 H 2.859752 3.237474 4.301804 3.448030 2.157495 12 H 1.078756 2.153102 2.774961 3.997586 3.445973 13 H 3.396387 2.162689 1.079845 3.042418 3.406018 14 H 2.755225 2.157288 1.080058 3.006263 3.384094 15 H 3.973019 3.400572 2.987332 1.080025 2.161183 16 H 4.504813 3.477677 3.077575 1.079860 2.157532 6 7 8 9 10 6 C 0.000000 7 H 2.878795 0.000000 8 H 2.864066 2.470187 0.000000 9 H 2.122395 3.308710 1.590730 0.000000 10 H 1.078764 3.513377 3.768405 3.076829 0.000000 11 H 1.078353 2.808693 3.193283 2.471691 1.826457 12 H 3.047592 1.825425 3.082380 3.868413 3.206184 13 H 4.399567 4.231359 2.508046 3.365703 4.887519 14 H 3.904327 3.796679 3.085986 3.812809 4.050517 15 H 2.752134 4.855317 3.814425 3.089236 2.566142 16 H 3.387139 5.260868 3.425917 2.502482 3.706908 11 12 13 14 15 11 H 0.000000 12 H 3.512074 0.000000 13 H 5.159395 3.729281 0.000000 14 H 4.787614 2.584123 1.781399 0.000000 15 H 3.792092 4.130610 3.664243 3.151158 0.000000 16 H 4.221689 4.995803 3.305780 3.708393 1.780844 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 1.464748 1.039062 -0.201024 2 6 0 1.069071 -0.145430 0.430205 3 6 0 1.010814 -1.427357 -0.184346 4 6 0 -1.441045 -1.055905 -0.198425 5 6 0 -1.081384 0.164342 0.430924 6 6 0 -1.025635 1.405404 -0.203653 7 1 0 1.749915 1.905706 0.373825 8 1 0 0.767766 -0.083095 1.460966 9 1 0 -0.809986 0.119439 1.470966 10 1 0 -1.349133 1.492789 -1.229054 11 1 0 -1.028012 2.320237 0.367241 12 1 0 1.821479 1.016625 -1.218843 13 1 0 1.271215 -2.298416 0.398332 14 1 0 1.352954 -1.524627 -1.204151 15 1 0 -1.760631 -1.040145 -1.229963 16 1 0 -1.994978 -1.789220 0.368590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3335928 3.5651945 2.2568497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6546964998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.492124666 A.U. after 15 cycles Convg = 0.5508D-08 -V/T = 2.0026 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 -0.014204645 -0.050656698 0.008156461 2 6 0.095605356 -0.000850861 0.055075160 3 6 -0.007258259 0.028381598 0.006127158 4 6 0.003960370 0.025481750 0.018072566 5 6 -0.050874609 0.043034283 -0.085798908 6 6 -0.026201824 -0.041343083 -0.005037345 7 1 -0.007875661 -0.000403975 -0.009222046 8 1 0.022297514 -0.005002041 0.015555959 9 1 -0.015802547 0.005497199 -0.021166808 10 1 0.003210545 -0.002083277 0.005564183 11 1 0.008749831 -0.005558778 0.006845308 12 1 -0.005822228 -0.000124031 -0.003208568 13 1 -0.016596233 0.002734592 -0.009725251 14 1 -0.005483646 0.005475454 -0.004597777 15 1 0.005724599 0.002657960 0.007071115 16 1 0.010571437 -0.007240095 0.016288794 ------------------------------------------------------------------- Cartesian Forces: Max 0.095605356 RMS 0.026606892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065743264 RMS 0.019384696 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 --- -0.12145 0.00705 0.01802 0.01908 0.01998 Eigenvalues --- 0.03288 0.03547 0.04049 0.04660 0.05168 Eigenvalues --- 0.05206 0.05384 0.05570 0.05985 0.07244 Eigenvalues --- 0.07482 0.07738 0.07912 0.08177 0.08552 Eigenvalues --- 0.08812 0.10356 0.10869 0.12262 0.15983 Eigenvalues --- 0.15996 0.17481 0.21965 0.36026 0.36030 Eigenvalues --- 0.36030 0.36030 0.36056 0.36058 0.36058 Eigenvalues --- 0.36059 0.36263 0.36369 0.37043 0.39060 Eigenvalues --- 0.41494 0.436401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D39 D3 1 0.66476 -0.52632 -0.15234 -0.15164 0.14587 D4 D35 D36 D17 D20 1 0.14587 -0.14348 -0.14246 0.14178 0.14156 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06095 0.06095 -0.01023 -0.12145 2 R2 -0.52632 -0.52632 -0.00022 0.00705 3 R3 0.00377 0.00377 -0.00032 0.01802 4 R4 0.00313 0.00313 -0.00154 0.01908 5 R5 -0.06173 -0.06173 -0.00471 0.01998 6 R6 -0.00026 -0.00026 0.00023 0.03288 7 R7 0.66476 0.66476 -0.01008 0.03547 8 R8 -0.00393 -0.00393 -0.00213 0.04049 9 R9 -0.00326 -0.00326 0.04226 0.04660 10 R10 -0.06218 -0.06218 -0.01375 0.05168 11 R11 -0.00327 -0.00327 0.00755 0.05206 12 R12 -0.00393 -0.00393 0.00905 0.05384 13 R13 0.06009 0.06009 -0.00605 0.05570 14 R14 -0.00024 -0.00024 0.00473 0.05985 15 R15 0.00313 0.00313 0.00154 0.07244 16 R16 0.00377 0.00377 0.00621 0.07482 17 A1 0.10531 0.10531 -0.00279 0.07738 18 A2 -0.01482 -0.01482 0.00117 0.07912 19 A3 -0.02018 -0.02018 0.00786 0.08177 20 A4 0.02894 0.02894 -0.00077 0.08552 21 A5 0.00463 0.00463 0.00139 0.08812 22 A6 -0.01584 -0.01584 -0.00213 0.10356 23 A7 0.00132 0.00132 -0.04786 0.10869 24 A8 -0.01280 -0.01280 -0.00355 0.12262 25 A9 0.01148 0.01148 -0.00056 0.15983 26 A10 -0.10591 -0.10591 0.00114 0.15996 27 A11 0.03831 0.03831 0.00357 0.17481 28 A12 0.02946 0.02946 0.02542 0.21965 29 A13 -0.02255 -0.02255 -0.00008 0.36026 30 A14 -0.01476 -0.01476 -0.00009 0.36030 31 A15 0.02633 0.02633 0.00000 0.36030 32 A16 -0.11406 -0.11406 -0.00342 0.36030 33 A17 -0.02207 -0.02207 -0.00098 0.36056 34 A18 -0.00781 -0.00781 -0.00309 0.36058 35 A19 0.02965 0.02965 -0.00001 0.36058 36 A20 0.03722 0.03722 -0.00261 0.36059 37 A21 0.02592 0.02592 -0.00614 0.36263 38 A22 0.00048 0.00048 -0.00034 0.36369 39 A23 0.01171 0.01171 0.00747 0.37043 40 A24 -0.01221 -0.01221 -0.00485 0.39060 41 A25 0.13618 0.13618 -0.00578 0.41494 42 A26 -0.00442 -0.00442 -0.05172 0.43640 43 A27 0.01943 0.01943 0.000001000.00000 44 A28 -0.02599 -0.02599 0.000001000.00000 45 A29 -0.01824 -0.01824 0.000001000.00000 46 A30 -0.01543 -0.01543 0.000001000.00000 47 D1 0.04819 0.04819 0.000001000.00000 48 D2 0.04819 0.04819 0.000001000.00000 49 D3 0.14587 0.14587 0.000001000.00000 50 D4 0.14587 0.14587 0.000001000.00000 51 D5 -0.01565 -0.01565 0.000001000.00000 52 D6 -0.01566 -0.01566 0.000001000.00000 53 D7 0.00027 0.00027 0.000001000.00000 54 D8 -0.01586 -0.01586 0.000001000.00000 55 D9 -0.00609 -0.00609 0.000001000.00000 56 D10 0.00995 0.00995 0.000001000.00000 57 D11 -0.00619 -0.00619 0.000001000.00000 58 D12 0.00359 0.00359 0.000001000.00000 59 D13 0.01170 0.01170 0.000001000.00000 60 D14 -0.00443 -0.00443 0.000001000.00000 61 D15 0.00534 0.00534 0.000001000.00000 62 D16 0.06132 0.06132 0.000001000.00000 63 D17 0.14178 0.14178 0.000001000.00000 64 D18 -0.01021 -0.01021 0.000001000.00000 65 D19 0.06110 0.06110 0.000001000.00000 66 D20 0.14156 0.14156 0.000001000.00000 67 D21 -0.01044 -0.01044 0.000001000.00000 68 D22 -0.00650 -0.00650 0.000001000.00000 69 D23 -0.00907 -0.00907 0.000001000.00000 70 D24 0.00269 0.00269 0.000001000.00000 71 D25 -0.00932 -0.00932 0.000001000.00000 72 D26 -0.01190 -0.01190 0.000001000.00000 73 D27 -0.00013 -0.00013 0.000001000.00000 74 D28 -0.00101 -0.00101 0.000001000.00000 75 D29 -0.00359 -0.00359 0.000001000.00000 76 D30 0.00818 0.00818 0.000001000.00000 77 D31 -0.07625 -0.07625 0.000001000.00000 78 D32 -0.07524 -0.07524 0.000001000.00000 79 D33 0.01001 0.01001 0.000001000.00000 80 D34 0.01103 0.01103 0.000001000.00000 81 D35 -0.14348 -0.14348 0.000001000.00000 82 D36 -0.14246 -0.14246 0.000001000.00000 83 D37 -0.04756 -0.04756 0.000001000.00000 84 D38 0.02207 0.02207 0.000001000.00000 85 D39 -0.15164 -0.15164 0.000001000.00000 86 D40 -0.04826 -0.04826 0.000001000.00000 87 D41 0.02137 0.02137 0.000001000.00000 88 D42 -0.15234 -0.15234 0.000001000.00000 RFO step: Lambda0=8.552670770D-04 Lambda=-4.82812913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.07337213 RMS(Int)= 0.00220990 Iteration 2 RMS(Cart)= 0.00312930 RMS(Int)= 0.00049323 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00049319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64429 -0.06574 0.00000 -0.05303 -0.05304 2.59125 R2 4.75679 0.05761 0.00000 0.15471 0.15490 4.91169 R3 2.03779 -0.00464 0.00000 -0.00374 -0.00374 2.03405 R4 2.03855 -0.00385 0.00000 -0.00300 -0.00300 2.03555 R5 2.68873 -0.03976 0.00000 -0.02508 -0.02510 2.66363 R6 2.03278 -0.01187 0.00000 -0.00947 -0.00947 2.02332 R7 4.68629 0.02884 0.00000 0.16632 0.16613 4.85242 R8 2.04061 -0.00375 0.00000 -0.00358 -0.00358 2.03703 R9 2.04101 -0.00289 0.00000 -0.00286 -0.00286 2.03815 R10 2.68211 -0.04057 0.00000 -0.02464 -0.02461 2.65750 R11 2.04095 -0.00323 0.00000 -0.00314 -0.00314 2.03781 R12 2.04064 -0.00360 0.00000 -0.00346 -0.00346 2.03718 R13 2.63617 -0.05805 0.00000 -0.04678 -0.04680 2.58937 R14 2.03298 -0.01098 0.00000 -0.00881 -0.00881 2.02417 R15 2.03857 -0.00379 0.00000 -0.00295 -0.00295 2.03561 R16 2.03779 -0.00468 0.00000 -0.00379 -0.00379 2.03400 A1 1.41406 0.02096 0.00000 0.06133 0.06138 1.47545 A2 2.11134 -0.00112 0.00000 -0.00480 -0.00585 2.10549 A3 2.09615 -0.00360 0.00000 -0.00564 -0.00451 2.09164 A4 1.71654 0.00496 0.00000 0.01109 0.01130 1.72783 A5 1.90626 -0.02819 0.00000 -0.05744 -0.05766 1.84861 A6 2.01776 0.00522 0.00000 0.00453 0.00429 2.02205 A7 2.18879 0.02170 0.00000 0.01762 0.01736 2.20615 A8 2.05151 -0.01215 0.00000 -0.01248 -0.01299 2.03851 A9 2.04274 -0.00982 0.00000 -0.00601 -0.00654 2.03621 A10 1.47865 0.02387 0.00000 0.05542 0.05490 1.53354 A11 2.07583 -0.00431 0.00000 -0.00170 -0.00144 2.07439 A12 2.06690 -0.00535 0.00000 -0.00836 -0.00718 2.05972 A13 1.94154 0.00026 0.00000 -0.01594 -0.01611 1.92543 A14 1.89793 -0.02813 0.00000 -0.05880 -0.05892 1.83901 A15 1.93955 0.01117 0.00000 0.02148 0.02039 1.95994 A16 1.44619 0.02598 0.00000 0.06003 0.05963 1.50582 A17 1.87567 -0.02790 0.00000 -0.05849 -0.05873 1.81694 A18 1.98501 -0.00183 0.00000 -0.02003 -0.02032 1.96470 A19 2.07825 -0.00633 0.00000 -0.01011 -0.00891 2.06934 A20 2.07259 -0.00461 0.00000 -0.00135 -0.00093 2.07166 A21 1.93867 0.01216 0.00000 0.02227 0.02103 1.95970 A22 2.18131 0.02092 0.00000 0.01700 0.01647 2.19778 A23 2.04510 -0.01161 0.00000 -0.00889 -0.00936 2.03574 A24 2.05649 -0.00971 0.00000 -0.00940 -0.00986 2.04663 A25 1.48026 0.01627 0.00000 0.05804 0.05801 1.53827 A26 1.88543 -0.02796 0.00000 -0.05943 -0.05956 1.82587 A27 1.69622 0.00745 0.00000 0.01267 0.01278 1.70900 A28 2.08572 -0.00121 0.00000 -0.00412 -0.00311 2.08261 A29 2.11044 -0.00149 0.00000 -0.00431 -0.00524 2.10520 A30 2.01955 0.00405 0.00000 0.00349 0.00331 2.02286 D1 1.79706 -0.03815 0.00000 -0.10962 -0.10961 1.68745 D2 -1.32586 -0.02028 0.00000 -0.05243 -0.05242 -1.37828 D3 -2.83862 -0.01985 0.00000 -0.05991 -0.06003 -2.89865 D4 0.32164 -0.00198 0.00000 -0.00272 -0.00284 0.31880 D5 -0.07176 -0.01721 0.00000 -0.07737 -0.07745 -0.14922 D6 3.08849 0.00066 0.00000 -0.02018 -0.02026 3.06824 D7 -0.00022 0.00013 0.00000 -0.00104 -0.00110 -0.00132 D8 -2.08366 -0.00163 0.00000 -0.01071 -0.00966 -2.09332 D9 2.10411 -0.00010 0.00000 -0.00039 0.00052 2.10463 D10 -2.09852 0.00012 0.00000 0.00014 -0.00083 -2.09935 D11 2.10123 -0.00164 0.00000 -0.00953 -0.00939 2.09184 D12 0.00581 -0.00011 0.00000 0.00078 0.00079 0.00660 D13 2.07422 0.00251 0.00000 0.01139 0.01026 2.08448 D14 -0.00921 0.00075 0.00000 0.00172 0.00170 -0.00752 D15 -2.10463 0.00228 0.00000 0.01203 0.01188 -2.09275 D16 -1.82429 0.03660 0.00000 0.11358 0.11383 -1.71046 D17 2.51482 0.02350 0.00000 0.10119 0.10141 2.61623 D18 0.06898 0.01697 0.00000 0.07577 0.07573 0.14471 D19 1.29872 0.01879 0.00000 0.05659 0.05664 1.35536 D20 -0.64535 0.00569 0.00000 0.04419 0.04422 -0.60114 D21 -3.09119 -0.00085 0.00000 0.01877 0.01854 -3.07266 D22 -0.01323 0.00040 0.00000 0.00049 0.00050 -0.01273 D23 2.05140 0.00054 0.00000 0.00570 0.00470 2.05610 D24 -2.07839 -0.00560 0.00000 -0.02207 -0.02189 -2.10028 D25 2.06438 0.00516 0.00000 0.01870 0.01862 2.08300 D26 -2.15417 0.00530 0.00000 0.02392 0.02282 -2.13136 D27 -0.00078 -0.00084 0.00000 -0.00385 -0.00378 -0.00455 D28 -2.07723 0.00023 0.00000 -0.00470 -0.00375 -2.08097 D29 -0.01259 0.00038 0.00000 0.00051 0.00045 -0.01214 D30 2.14080 -0.00576 0.00000 -0.02726 -0.02614 2.11466 D31 1.77841 -0.03566 0.00000 -0.11314 -0.11346 1.66495 D32 -1.33711 -0.01707 0.00000 -0.05300 -0.05321 -1.39032 D33 -0.07253 -0.01763 0.00000 -0.07846 -0.07836 -0.15089 D34 3.09514 0.00096 0.00000 -0.01832 -0.01811 3.07702 D35 -2.52907 -0.02409 0.00000 -0.10360 -0.10375 -2.63282 D36 0.63859 -0.00550 0.00000 -0.04346 -0.04350 0.59509 D37 -1.79055 0.04024 0.00000 0.11526 0.11526 -1.67529 D38 0.09088 0.01711 0.00000 0.07922 0.07935 0.17023 D39 2.82967 0.02185 0.00000 0.06591 0.06605 2.89572 D40 1.32481 0.02152 0.00000 0.05477 0.05468 1.37950 D41 -3.07694 -0.00162 0.00000 0.01873 0.01877 -3.05817 D42 -0.33815 0.00313 0.00000 0.00542 0.00547 -0.33268 Item Value Threshold Converged? Maximum Force 0.065743 0.000015 NO RMS Force 0.019385 0.000010 NO Maximum Displacement 0.290700 0.000060 NO RMS Displacement 0.073598 0.000040 NO Predicted change in Energy=-6.388354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065883 2.229062 1.545018 2 6 0 0.437975 1.013684 1.639160 3 6 0 0.806895 -0.172310 0.972751 4 6 0 -0.995669 0.363173 -0.775838 5 6 0 -1.274382 1.505594 -0.004583 6 6 0 -0.769418 2.761606 -0.216706 7 1 0 0.853186 3.012530 2.251781 8 1 0 -0.457631 0.977124 2.224770 9 1 0 -1.876558 1.359976 0.869219 10 1 0 -0.224812 2.965052 -1.123556 11 1 0 -1.202123 3.616459 0.273712 12 1 0 2.006050 2.307828 1.025233 13 1 0 0.601217 -1.119539 1.444381 14 1 0 1.738734 -0.179361 0.429720 15 1 0 -0.443411 0.483218 -1.694241 16 1 0 -1.744962 -0.408576 -0.847328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371231 0.000000 3 C 2.482167 1.409533 0.000000 4 C 3.621866 2.882830 2.567789 0.000000 5 C 2.898536 2.424052 2.846446 1.406286 0.000000 6 C 2.599155 2.820863 3.536585 2.473115 1.370238 7 H 1.076371 2.131452 3.432384 4.427621 3.447982 8 H 2.085788 1.070695 2.118437 3.109673 2.432360 9 H 3.141652 2.463694 3.091850 2.115606 1.071144 10 H 3.054319 3.446697 3.911773 2.735855 2.117479 11 H 2.947023 3.365830 4.345064 3.424624 2.130357 12 H 1.077169 2.123811 2.755324 4.004479 3.530627 13 H 3.382185 2.148308 1.077952 3.110924 3.536763 14 H 2.738086 2.139643 1.078543 3.037214 3.479448 15 H 3.977278 3.488523 3.017587 1.078361 2.142594 16 H 4.536663 3.601480 3.143324 1.078030 2.143762 6 7 8 9 10 6 C 0.000000 7 H 2.964664 0.000000 8 H 3.040131 2.421126 0.000000 9 H 2.090349 3.477631 1.999362 0.000000 10 H 1.077201 3.543618 3.900942 3.045601 0.000000 11 H 1.076345 2.915782 3.365559 2.429240 1.825329 12 H 3.074337 1.824861 3.046209 3.999675 3.166383 13 H 4.438597 4.217745 2.475108 3.552207 4.894948 14 H 3.918925 3.780511 3.063279 3.953865 4.019392 15 H 2.735040 4.863093 3.950037 3.064953 2.555968 16 H 3.376304 5.297058 3.607655 2.468122 3.710597 11 12 13 14 15 11 H 0.000000 12 H 3.545374 0.000000 13 H 5.201172 3.727745 0.000000 14 H 4.804293 2.571420 1.790926 0.000000 15 H 3.776994 4.089572 3.675735 3.116404 0.000000 16 H 4.213350 4.995541 3.355884 3.717463 1.790696 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 1.423786 1.122741 -0.201025 2 6 0 1.201767 -0.074402 0.429714 3 6 0 1.157563 -1.345009 -0.178882 4 6 0 -1.402190 -1.142590 -0.194057 5 6 0 -1.215698 0.104178 0.429185 6 6 0 -1.167919 1.319392 -0.202103 7 1 0 1.659416 2.006383 0.366628 8 1 0 0.975733 -0.034402 1.475513 9 1 0 -1.019730 0.090219 1.482158 10 1 0 -1.435186 1.383712 -1.243637 11 1 0 -1.247525 2.233207 0.361033 12 1 0 1.721493 1.136115 -1.236150 13 1 0 1.461528 -2.206634 0.393122 14 1 0 1.444482 -1.420260 -1.215835 15 1 0 -1.661125 -1.162248 -1.240685 16 1 0 -1.882941 -1.931954 0.360858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3832230 3.2646255 2.1466113 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8519169019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.539012118 A.U. after 15 cycles Convg = 0.1925D-08 -V/T = 2.0026 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 -0.004438625 -0.024007603 0.001356576 2 6 0.043655704 -0.007244844 0.021313894 3 6 -0.005995131 0.022071503 0.000804666 4 6 0.007126559 0.018115340 0.013373126 5 6 -0.020576776 0.014176302 -0.040610623 6 6 -0.011055370 -0.018441838 -0.005269919 7 1 -0.006603520 0.000851941 -0.007864059 8 1 0.004059824 -0.003178574 0.008382203 9 1 -0.008717465 0.001062631 -0.004373915 10 1 0.004179216 -0.000157250 0.005005218 11 1 0.007587493 -0.003644326 0.005945265 12 1 -0.004591000 0.001949141 -0.003534199 13 1 -0.014476603 0.001888199 -0.009131558 14 1 -0.004742517 0.002894867 -0.004762459 15 1 0.004963417 0.000442806 0.005314385 16 1 0.009624794 -0.006778295 0.014051400 ------------------------------------------------------------------- Cartesian Forces: Max 0.043655704 RMS 0.012974556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025565369 RMS 0.008579152 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.10461 0.00643 0.01808 0.01918 0.01994 Eigenvalues --- 0.03096 0.03301 0.04463 0.05273 0.05517 Eigenvalues --- 0.05624 0.05789 0.06074 0.07012 0.07092 Eigenvalues --- 0.07730 0.07909 0.08057 0.08191 0.08408 Eigenvalues --- 0.08461 0.10233 0.12288 0.15350 0.15937 Eigenvalues --- 0.16014 0.17671 0.27254 0.36026 0.36030 Eigenvalues --- 0.36030 0.36031 0.36056 0.36057 0.36058 Eigenvalues --- 0.36058 0.36368 0.36662 0.37600 0.39410 Eigenvalues --- 0.41661 0.467201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D42 1 0.67517 -0.50755 -0.15397 0.15194 -0.15129 D36 D20 D4 D39 A25 1 -0.14664 0.14579 0.14517 -0.14495 0.14016 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05527 0.05527 -0.00815 -0.10461 2 R2 -0.50755 -0.50755 -0.00019 0.00643 3 R3 0.00338 0.00338 -0.00025 0.01808 4 R4 0.00282 0.00282 -0.00088 0.01918 5 R5 -0.06319 -0.06319 -0.00304 0.01994 6 R6 -0.00116 -0.00116 -0.01553 0.03096 7 R7 0.67517 0.67517 -0.00077 0.03301 8 R8 -0.00424 -0.00424 0.00029 0.04463 9 R9 -0.00350 -0.00350 0.01231 0.05273 10 R10 -0.06404 -0.06404 -0.00119 0.05517 11 R11 -0.00354 -0.00354 -0.00388 0.05624 12 R12 -0.00422 -0.00422 -0.00007 0.05789 13 R13 0.05481 0.05481 0.00006 0.06074 14 R14 -0.00107 -0.00107 -0.00040 0.07012 15 R15 0.00282 0.00282 0.00025 0.07092 16 R16 0.00337 0.00337 0.00227 0.07730 17 A1 0.11005 0.11005 -0.00222 0.07909 18 A2 -0.01957 -0.01957 -0.00757 0.08057 19 A3 -0.01921 -0.01921 0.00104 0.08191 20 A4 0.03256 0.03256 -0.00076 0.08408 21 A5 -0.00114 -0.00114 -0.00673 0.08461 22 A6 -0.01552 -0.01552 -0.00008 0.10233 23 A7 0.00320 0.00320 -0.00085 0.12288 24 A8 -0.01388 -0.01388 0.01469 0.15350 25 A9 0.01034 0.01034 0.00111 0.15937 26 A10 -0.09929 -0.09929 0.00402 0.16014 27 A11 0.03878 0.03878 0.00238 0.17671 28 A12 0.02675 0.02675 0.00757 0.27254 29 A13 -0.02591 -0.02591 -0.00084 0.36026 30 A14 -0.02061 -0.02061 -0.00002 0.36030 31 A15 0.02741 0.02741 -0.00005 0.36030 32 A16 -0.10767 -0.10767 -0.00192 0.36031 33 A17 -0.02764 -0.02764 -0.00214 0.36056 34 A18 -0.01124 -0.01124 -0.00182 0.36057 35 A19 0.02684 0.02684 -0.00020 0.36058 36 A20 0.03761 0.03761 0.00000 0.36058 37 A21 0.02728 0.02728 0.00005 0.36368 38 A22 0.00160 0.00160 -0.00091 0.36662 39 A23 0.01059 0.01059 -0.00459 0.37600 40 A24 -0.01267 -0.01267 -0.00210 0.39410 41 A25 0.14016 0.14016 0.00010 0.41661 42 A26 -0.01049 -0.01049 -0.02707 0.46720 43 A27 0.02333 0.02333 0.000001000.00000 44 A28 -0.02384 -0.02384 0.000001000.00000 45 A29 -0.02319 -0.02319 0.000001000.00000 46 A30 -0.01551 -0.01551 0.000001000.00000 47 D1 0.03732 0.03732 0.000001000.00000 48 D2 0.04254 0.04254 0.000001000.00000 49 D3 0.13994 0.13994 0.000001000.00000 50 D4 0.14517 0.14517 0.000001000.00000 51 D5 -0.02284 -0.02284 0.000001000.00000 52 D6 -0.01762 -0.01762 0.000001000.00000 53 D7 -0.00028 -0.00028 0.000001000.00000 54 D8 -0.01385 -0.01385 0.000001000.00000 55 D9 -0.00272 -0.00272 0.000001000.00000 56 D10 0.00610 0.00610 0.000001000.00000 57 D11 -0.00746 -0.00746 0.000001000.00000 58 D12 0.00366 0.00366 0.000001000.00000 59 D13 0.00977 0.00977 0.000001000.00000 60 D14 -0.00380 -0.00380 0.000001000.00000 61 D15 0.00733 0.00733 0.000001000.00000 62 D16 0.07155 0.07155 0.000001000.00000 63 D17 0.15194 0.15194 0.000001000.00000 64 D18 -0.00275 -0.00275 0.000001000.00000 65 D19 0.06541 0.06541 0.000001000.00000 66 D20 0.14579 0.14579 0.000001000.00000 67 D21 -0.00889 -0.00889 0.000001000.00000 68 D22 -0.00592 -0.00592 0.000001000.00000 69 D23 -0.00691 -0.00691 0.000001000.00000 70 D24 0.00221 0.00221 0.000001000.00000 71 D25 -0.00882 -0.00882 0.000001000.00000 72 D26 -0.00981 -0.00981 0.000001000.00000 73 D27 -0.00070 -0.00070 0.000001000.00000 74 D28 -0.00256 -0.00256 0.000001000.00000 75 D29 -0.00355 -0.00355 0.000001000.00000 76 D30 0.00556 0.00556 0.000001000.00000 77 D31 -0.08609 -0.08609 0.000001000.00000 78 D32 -0.07876 -0.07876 0.000001000.00000 79 D33 0.00225 0.00225 0.000001000.00000 80 D34 0.00958 0.00958 0.000001000.00000 81 D35 -0.15397 -0.15397 0.000001000.00000 82 D36 -0.14664 -0.14664 0.000001000.00000 83 D37 -0.03587 -0.03587 0.000001000.00000 84 D38 0.02958 0.02958 0.000001000.00000 85 D39 -0.14495 -0.14495 0.000001000.00000 86 D40 -0.04221 -0.04221 0.000001000.00000 87 D41 0.02324 0.02324 0.000001000.00000 88 D42 -0.15129 -0.15129 0.000001000.00000 RFO step: Lambda0=6.312571109D-04 Lambda=-1.28492444D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05697051 RMS(Int)= 0.00244553 Iteration 2 RMS(Cart)= 0.00256719 RMS(Int)= 0.00105608 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00105607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59125 -0.02557 0.00000 -0.02260 -0.02262 2.56863 R2 4.91169 0.01650 0.00000 -0.09479 -0.09453 4.81716 R3 2.03405 -0.00324 0.00000 -0.00410 -0.00410 2.02994 R4 2.03555 -0.00216 0.00000 -0.00211 -0.00211 2.03344 R5 2.66363 -0.02368 0.00000 -0.01976 -0.01969 2.64394 R6 2.02332 0.00130 0.00000 0.01004 0.01004 2.03336 R7 4.85242 -0.00621 0.00000 -0.06807 -0.06834 4.78408 R8 2.03703 -0.00289 0.00000 -0.00481 -0.00481 2.03223 R9 2.03815 -0.00172 0.00000 -0.00275 -0.00275 2.03540 R10 2.65750 -0.02193 0.00000 -0.01510 -0.01516 2.64233 R11 2.03781 -0.00193 0.00000 -0.00303 -0.00303 2.03478 R12 2.03718 -0.00277 0.00000 -0.00463 -0.00463 2.03255 R13 2.58937 -0.02282 0.00000 -0.02159 -0.02157 2.56780 R14 2.02417 0.00119 0.00000 0.00918 0.00918 2.03335 R15 2.03561 -0.00213 0.00000 -0.00210 -0.00210 2.03352 R16 2.03400 -0.00324 0.00000 -0.00410 -0.00410 2.02990 A1 1.47545 0.00860 0.00000 0.05261 0.05431 1.52976 A2 2.10549 -0.00031 0.00000 0.00044 0.00041 2.10590 A3 2.09164 -0.00024 0.00000 0.00790 0.00857 2.10021 A4 1.72783 -0.00043 0.00000 -0.01858 -0.01976 1.70807 A5 1.84861 -0.01386 0.00000 -0.05170 -0.05244 1.79616 A6 2.02205 0.00260 0.00000 -0.00138 -0.00236 2.01970 A7 2.20615 0.00001 0.00000 -0.02944 -0.02995 2.17620 A8 2.03851 0.00039 0.00000 0.01528 0.01456 2.05307 A9 2.03621 -0.00098 0.00000 0.01002 0.00935 2.04555 A10 1.53354 0.00925 0.00000 0.03648 0.03817 1.57171 A11 2.07439 -0.00054 0.00000 0.01572 0.01556 2.08995 A12 2.05972 -0.00071 0.00000 0.01471 0.01458 2.07430 A13 1.92543 -0.00470 0.00000 -0.08210 -0.08329 1.84214 A14 1.83901 -0.01356 0.00000 -0.05091 -0.05208 1.78693 A15 1.95994 0.00655 0.00000 0.03116 0.02678 1.98671 A16 1.50582 0.01199 0.00000 0.04730 0.04891 1.55473 A17 1.81694 -0.01334 0.00000 -0.04979 -0.05108 1.76586 A18 1.96470 -0.00711 0.00000 -0.09037 -0.09178 1.87291 A19 2.06934 -0.00214 0.00000 0.00835 0.00833 2.07767 A20 2.07166 -0.00037 0.00000 0.01940 0.02005 2.09170 A21 1.95970 0.00727 0.00000 0.03069 0.02584 1.98554 A22 2.19778 -0.00004 0.00000 -0.02783 -0.02867 2.16911 A23 2.03574 -0.00110 0.00000 0.01167 0.01111 2.04685 A24 2.04663 0.00045 0.00000 0.01135 0.01079 2.05741 A25 1.53827 0.00411 0.00000 0.04340 0.04513 1.58340 A26 1.82587 -0.01341 0.00000 -0.05403 -0.05475 1.77112 A27 1.70900 0.00186 0.00000 -0.01567 -0.01674 1.69226 A28 2.08261 0.00155 0.00000 0.01078 0.01126 2.09387 A29 2.10520 -0.00033 0.00000 0.00188 0.00178 2.10698 A30 2.02286 0.00169 0.00000 -0.00209 -0.00304 2.01982 D1 1.68745 -0.01730 0.00000 -0.08895 -0.08830 1.59915 D2 -1.37828 -0.00767 0.00000 -0.02175 -0.02135 -1.39963 D3 -2.89865 -0.01276 0.00000 -0.07979 -0.07930 -2.97795 D4 0.31880 -0.00313 0.00000 -0.01259 -0.01234 0.30646 D5 -0.14922 -0.00618 0.00000 -0.05964 -0.05975 -0.20897 D6 3.06824 0.00345 0.00000 0.00756 0.00720 3.07544 D7 -0.00132 0.00027 0.00000 -0.00133 -0.00130 -0.00262 D8 -2.09332 -0.00099 0.00000 -0.01871 -0.01801 -2.11133 D9 2.10463 0.00060 0.00000 0.00606 0.00599 2.11062 D10 -2.09935 -0.00053 0.00000 -0.00883 -0.00872 -2.10807 D11 2.09184 -0.00179 0.00000 -0.02622 -0.02543 2.06641 D12 0.00660 -0.00020 0.00000 -0.00145 -0.00143 0.00517 D13 2.08448 0.00165 0.00000 0.01863 0.01789 2.10237 D14 -0.00752 0.00039 0.00000 0.00124 0.00119 -0.00633 D15 -2.09275 0.00198 0.00000 0.02601 0.02518 -2.06757 D16 -1.71046 0.01642 0.00000 0.09656 0.09614 -1.61432 D17 2.61623 0.01660 0.00000 0.16748 0.16746 2.78368 D18 0.14471 0.00592 0.00000 0.06012 0.05964 0.20435 D19 1.35536 0.00686 0.00000 0.02964 0.02966 1.38501 D20 -0.60114 0.00704 0.00000 0.10056 0.10097 -0.50016 D21 -3.07266 -0.00364 0.00000 -0.00680 -0.00684 -3.07950 D22 -0.01273 0.00074 0.00000 0.00242 0.00243 -0.01030 D23 2.05610 0.00070 0.00000 0.01978 0.01846 2.07456 D24 -2.10028 -0.00300 0.00000 -0.02510 -0.02338 -2.12366 D25 2.08300 0.00311 0.00000 0.02015 0.01879 2.10179 D26 -2.13136 0.00307 0.00000 0.03751 0.03482 -2.09654 D27 -0.00455 -0.00063 0.00000 -0.00737 -0.00702 -0.01157 D28 -2.08097 0.00023 0.00000 -0.01814 -0.01702 -2.09800 D29 -0.01214 0.00019 0.00000 -0.00078 -0.00100 -0.01314 D30 2.11466 -0.00351 0.00000 -0.04566 -0.04284 2.07183 D31 1.66495 -0.01517 0.00000 -0.09309 -0.09274 1.57221 D32 -1.39032 -0.00540 0.00000 -0.02551 -0.02547 -1.41580 D33 -0.15089 -0.00635 0.00000 -0.06264 -0.06215 -0.21305 D34 3.07702 0.00342 0.00000 0.00494 0.00511 3.08214 D35 -2.63282 -0.01660 0.00000 -0.16702 -0.16696 -2.79978 D36 0.59509 -0.00683 0.00000 -0.09944 -0.09969 0.49540 D37 -1.67529 0.01865 0.00000 0.09526 0.09476 -1.58053 D38 0.17023 0.00573 0.00000 0.05921 0.05930 0.22953 D39 2.89572 0.01407 0.00000 0.08765 0.08715 2.98287 D40 1.37950 0.00875 0.00000 0.02731 0.02712 1.40662 D41 -3.05817 -0.00417 0.00000 -0.00874 -0.00834 -3.06651 D42 -0.33268 0.00417 0.00000 0.01969 0.01951 -0.31317 Item Value Threshold Converged? Maximum Force 0.025565 0.000015 NO RMS Force 0.008579 0.000010 NO Maximum Displacement 0.170755 0.000060 NO RMS Displacement 0.057712 0.000040 NO Predicted change in Energy=-1.958472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042721 2.216989 1.521898 2 6 0 0.453066 1.002827 1.682245 3 6 0 0.797653 -0.150162 0.968529 4 6 0 -0.979279 0.382393 -0.754271 5 6 0 -1.318347 1.522449 -0.019124 6 6 0 -0.757817 2.746519 -0.203137 7 1 0 0.834765 3.021171 2.203038 8 1 0 -0.420571 0.951092 2.308240 9 1 0 -1.962561 1.386821 0.831979 10 1 0 -0.164323 2.939704 -1.079728 11 1 0 -1.158613 3.613183 0.288908 12 1 0 1.952919 2.308505 0.955286 13 1 0 0.538539 -1.117570 1.360302 14 1 0 1.699204 -0.146542 0.379200 15 1 0 -0.381780 0.492267 -1.643277 16 1 0 -1.654602 -0.454126 -0.786594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359262 0.000000 3 C 2.443293 1.399112 0.000000 4 C 3.554598 2.893641 2.531628 0.000000 5 C 2.903752 2.510491 2.872375 1.398262 0.000000 6 C 2.549134 2.839254 3.490422 2.437599 1.358823 7 H 1.074201 2.119111 3.403343 4.358851 3.438032 8 H 2.088553 1.076006 2.119353 3.164576 2.559115 9 H 3.193257 2.589529 3.162237 2.119412 1.076004 10 H 2.957656 3.429454 3.829886 2.703686 2.113117 11 H 2.883660 3.369400 4.295536 3.399763 2.119331 12 H 1.076051 2.117268 2.716590 3.902599 3.502647 13 H 3.376329 2.146401 1.075409 3.004176 3.510063 14 H 2.706106 2.138185 1.077087 2.956146 3.471283 15 H 3.875849 3.466516 2.936887 1.076759 2.139230 16 H 4.442921 3.558110 3.030908 1.075579 2.146842 6 7 8 9 10 6 C 0.000000 7 H 2.898522 0.000000 8 H 3.105528 2.423255 0.000000 9 H 2.090849 3.517945 2.178747 0.000000 10 H 1.076090 3.432400 3.936822 3.049546 0.000000 11 H 1.074174 2.826293 3.421861 2.428569 1.820810 12 H 2.980250 1.820727 3.050658 4.024387 3.003732 13 H 4.365325 4.234044 2.469381 3.578631 4.786359 14 H 3.840036 3.756068 3.069111 3.995589 3.889232 15 H 2.701308 4.761248 3.978255 3.070177 2.520878 16 H 3.374726 5.216564 3.616001 2.470567 3.718191 11 12 13 14 15 11 H 0.000000 12 H 3.439168 0.000000 13 H 5.138894 3.728606 0.000000 14 H 4.723432 2.534464 1.803497 0.000000 15 H 3.751923 3.937267 3.529880 2.971361 0.000000 16 H 4.236238 4.866261 3.139935 3.563945 1.802676 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 1.370718 1.131617 -0.203728 2 6 0 1.244995 -0.055706 0.445928 3 6 0 1.171770 -1.303473 -0.182745 4 6 0 -1.355139 -1.149797 -0.198608 5 6 0 -1.261306 0.089248 0.442563 6 6 0 -1.174031 1.281058 -0.204254 7 1 0 1.570942 2.035556 0.340983 8 1 0 1.063393 -0.027692 1.506128 9 1 0 -1.112538 0.083009 1.508214 10 1 0 -1.384992 1.337536 -1.257950 11 1 0 -1.250209 2.205908 0.336764 12 1 0 1.613157 1.154582 -1.251860 13 1 0 1.402842 -2.195033 0.372440 14 1 0 1.405651 -1.371294 -1.231943 15 1 0 -1.559278 -1.177309 -1.255481 16 1 0 -1.731020 -2.002955 0.337772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400111 3.2878071 2.1820041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8700225749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.560848927 A.U. after 13 cycles Convg = 0.4248D-08 -V/T = 2.0023 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 -0.002627293 -0.004787749 0.000276396 2 6 0.028067520 -0.015313713 0.012651388 3 6 -0.011389157 0.014215229 -0.002423869 4 6 0.007466857 0.009385439 0.015702660 5 6 -0.014996066 -0.001067391 -0.029136241 6 6 -0.003095027 -0.001615583 -0.000986279 7 1 -0.004953567 0.001261035 -0.005188923 8 1 0.005538990 -0.002268354 0.004657720 9 1 -0.004993451 0.001009137 -0.005549856 10 1 0.003486973 -0.000826561 0.004014750 11 1 0.004975751 -0.002009384 0.004531550 12 1 -0.003889263 0.001050257 -0.003236491 13 1 -0.009816109 0.001912706 -0.006352371 14 1 -0.003632449 0.002243174 -0.002812964 15 1 0.003064047 0.000474300 0.003865102 16 1 0.006792243 -0.003662541 0.009987427 ------------------------------------------------------------------- Cartesian Forces: Max 0.029136241 RMS 0.008721515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016125355 RMS 0.005795716 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.10318 0.00623 0.01232 0.01802 0.01948 Eigenvalues --- 0.02143 0.03439 0.04623 0.05202 0.05744 Eigenvalues --- 0.05748 0.06027 0.06330 0.07023 0.07195 Eigenvalues --- 0.07668 0.07767 0.07958 0.08089 0.08190 Eigenvalues --- 0.08533 0.09908 0.12661 0.15073 0.15816 Eigenvalues --- 0.15882 0.17685 0.27136 0.36023 0.36029 Eigenvalues --- 0.36030 0.36030 0.36055 0.36058 0.36058 Eigenvalues --- 0.36060 0.36368 0.36613 0.37708 0.39454 Eigenvalues --- 0.41568 0.468041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 D17 D36 1 0.66022 -0.51376 -0.16855 0.16645 -0.15664 D20 D42 D4 A25 D39 1 0.15583 -0.15094 0.14531 0.14084 -0.14083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05402 0.05402 -0.00559 -0.10318 2 R2 -0.51376 -0.51376 -0.00040 0.00623 3 R3 0.00310 0.00310 -0.01670 0.01232 4 R4 0.00269 0.00269 0.00019 0.01802 5 R5 -0.06341 -0.06341 0.00075 0.01948 6 R6 -0.00014 -0.00014 -0.00488 0.02143 7 R7 0.66022 0.66022 0.00000 0.03439 8 R8 -0.00451 -0.00451 0.00030 0.04623 9 R9 -0.00364 -0.00364 0.00725 0.05202 10 R10 -0.06426 -0.06426 0.00285 0.05744 11 R11 -0.00369 -0.00369 -0.00202 0.05748 12 R12 -0.00449 -0.00449 0.00038 0.06027 13 R13 0.05329 0.05329 0.00086 0.06330 14 R14 -0.00014 -0.00014 -0.00097 0.07023 15 R15 0.00269 0.00269 0.00025 0.07195 16 R16 0.00310 0.00310 0.00227 0.07668 17 A1 0.11229 0.11229 0.00311 0.07767 18 A2 -0.02025 -0.02025 0.00127 0.07958 19 A3 -0.01625 -0.01625 -0.00101 0.08089 20 A4 0.03064 0.03064 -0.00077 0.08190 21 A5 -0.00370 -0.00370 -0.00103 0.08533 22 A6 -0.01437 -0.01437 0.00004 0.09908 23 A7 0.00058 0.00058 -0.00057 0.12661 24 A8 -0.01250 -0.01250 0.00853 0.15073 25 A9 0.01078 0.01078 0.00126 0.15816 26 A10 -0.09557 -0.09557 0.00170 0.15882 27 A11 0.03379 0.03379 -0.00144 0.17685 28 A12 0.02402 0.02402 0.00618 0.27136 29 A13 -0.03186 -0.03186 -0.00110 0.36023 30 A14 -0.02383 -0.02383 -0.00090 0.36029 31 A15 0.02410 0.02410 0.00001 0.36030 32 A16 -0.10375 -0.10375 0.00042 0.36030 33 A17 -0.03081 -0.03081 -0.00080 0.36055 34 A18 -0.01717 -0.01717 -0.00017 0.36058 35 A19 0.02394 0.02394 -0.00003 0.36058 36 A20 0.03292 0.03292 -0.00099 0.36060 37 A21 0.02412 0.02412 0.00020 0.36368 38 A22 -0.00184 -0.00184 -0.00566 0.36613 39 A23 0.01168 0.01168 -0.00535 0.37708 40 A24 -0.01125 -0.01125 0.00093 0.39454 41 A25 0.14084 0.14084 0.00067 0.41568 42 A26 -0.01343 -0.01343 -0.01258 0.46804 43 A27 0.02167 0.02167 0.000001000.00000 44 A28 -0.01944 -0.01944 0.000001000.00000 45 A29 -0.02297 -0.02297 0.000001000.00000 46 A30 -0.01471 -0.01471 0.000001000.00000 47 D1 0.03499 0.03499 0.000001000.00000 48 D2 0.04392 0.04392 0.000001000.00000 49 D3 0.13638 0.13638 0.000001000.00000 50 D4 0.14531 0.14531 0.000001000.00000 51 D5 -0.02558 -0.02558 0.000001000.00000 52 D6 -0.01665 -0.01665 0.000001000.00000 53 D7 -0.00075 -0.00075 0.000001000.00000 54 D8 -0.01328 -0.01328 0.000001000.00000 55 D9 -0.00092 -0.00092 0.000001000.00000 56 D10 0.00336 0.00336 0.000001000.00000 57 D11 -0.00916 -0.00916 0.000001000.00000 58 D12 0.00319 0.00319 0.000001000.00000 59 D13 0.00937 0.00937 0.000001000.00000 60 D14 -0.00316 -0.00316 0.000001000.00000 61 D15 0.00920 0.00920 0.000001000.00000 62 D16 0.07814 0.07814 0.000001000.00000 63 D17 0.16645 0.16645 0.000001000.00000 64 D18 -0.00023 -0.00023 0.000001000.00000 65 D19 0.06751 0.06751 0.000001000.00000 66 D20 0.15583 0.15583 0.000001000.00000 67 D21 -0.01085 -0.01085 0.000001000.00000 68 D22 -0.00516 -0.00516 0.000001000.00000 69 D23 -0.00612 -0.00612 0.000001000.00000 70 D24 -0.00044 -0.00044 0.000001000.00000 71 D25 -0.00608 -0.00608 0.000001000.00000 72 D26 -0.00704 -0.00704 0.000001000.00000 73 D27 -0.00135 -0.00135 0.000001000.00000 74 D28 -0.00276 -0.00276 0.000001000.00000 75 D29 -0.00372 -0.00372 0.000001000.00000 76 D30 0.00196 0.00196 0.000001000.00000 77 D31 -0.09206 -0.09206 0.000001000.00000 78 D32 -0.08016 -0.08016 0.000001000.00000 79 D33 -0.00058 -0.00058 0.000001000.00000 80 D34 0.01132 0.01132 0.000001000.00000 81 D35 -0.16855 -0.16855 0.000001000.00000 82 D36 -0.15664 -0.15664 0.000001000.00000 83 D37 -0.03297 -0.03297 0.000001000.00000 84 D38 0.03243 0.03243 0.000001000.00000 85 D39 -0.14083 -0.14083 0.000001000.00000 86 D40 -0.04308 -0.04308 0.000001000.00000 87 D41 0.02232 0.02232 0.000001000.00000 88 D42 -0.15094 -0.15094 0.000001000.00000 RFO step: Lambda0=3.022273259D-04 Lambda=-1.37303178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.06710631 RMS(Int)= 0.00238851 Iteration 2 RMS(Cart)= 0.00297274 RMS(Int)= 0.00090561 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00090558 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56863 -0.00545 0.00000 0.00342 0.00344 2.57207 R2 4.81716 0.00757 0.00000 -0.13883 -0.13875 4.67842 R3 2.02994 -0.00139 0.00000 -0.00013 -0.00013 2.02982 R4 2.03344 -0.00150 0.00000 -0.00159 -0.00159 2.03185 R5 2.64394 -0.01613 0.00000 -0.00361 -0.00362 2.64032 R6 2.03336 -0.00168 0.00000 -0.00171 -0.00171 2.03164 R7 4.78408 -0.01077 0.00000 -0.17096 -0.17104 4.61304 R8 2.03223 -0.00167 0.00000 -0.00309 -0.00309 2.02914 R9 2.03540 -0.00149 0.00000 -0.00393 -0.00393 2.03147 R10 2.64233 -0.01546 0.00000 -0.00193 -0.00193 2.64041 R11 2.03478 -0.00144 0.00000 -0.00340 -0.00340 2.03138 R12 2.03255 -0.00172 0.00000 -0.00345 -0.00345 2.02910 R13 2.56780 -0.00381 0.00000 0.00200 0.00199 2.56979 R14 2.03335 -0.00153 0.00000 -0.00164 -0.00164 2.03171 R15 2.03352 -0.00150 0.00000 -0.00167 -0.00167 2.03185 R16 2.02990 -0.00140 0.00000 -0.00023 -0.00023 2.02967 A1 1.52976 0.00699 0.00000 0.05830 0.05911 1.58887 A2 2.10590 0.00021 0.00000 0.00598 0.00561 2.11152 A3 2.10021 -0.00045 0.00000 0.00043 0.00148 2.10169 A4 1.70807 -0.00030 0.00000 -0.00747 -0.00829 1.69978 A5 1.79616 -0.01123 0.00000 -0.06517 -0.06567 1.73050 A6 2.01970 0.00178 0.00000 -0.00146 -0.00235 2.01735 A7 2.17620 0.00166 0.00000 -0.01416 -0.01466 2.16154 A8 2.05307 -0.00074 0.00000 0.00381 0.00314 2.05622 A9 2.04555 -0.00175 0.00000 0.00255 0.00187 2.04742 A10 1.57171 0.00717 0.00000 0.05117 0.05204 1.62375 A11 2.08995 -0.00035 0.00000 0.01004 0.01065 2.10060 A12 2.07430 -0.00043 0.00000 0.00547 0.00593 2.08022 A13 1.84214 -0.00301 0.00000 -0.06965 -0.07057 1.77157 A14 1.78693 -0.01052 0.00000 -0.05599 -0.05667 1.73026 A15 1.98671 0.00394 0.00000 0.02351 0.01987 2.00658 A16 1.55473 0.00972 0.00000 0.06313 0.06409 1.61883 A17 1.76586 -0.01031 0.00000 -0.05325 -0.05409 1.71177 A18 1.87291 -0.00522 0.00000 -0.07926 -0.08033 1.79259 A19 2.07767 -0.00141 0.00000 0.00124 0.00189 2.07956 A20 2.09170 -0.00031 0.00000 0.01040 0.01155 2.10326 A21 1.98554 0.00446 0.00000 0.02396 0.02003 2.00558 A22 2.16911 0.00139 0.00000 -0.01460 -0.01518 2.15393 A23 2.04685 -0.00190 0.00000 0.00356 0.00294 2.04979 A24 2.05741 -0.00039 0.00000 0.00275 0.00215 2.05957 A25 1.58340 0.00327 0.00000 0.04691 0.04763 1.63103 A26 1.77112 -0.01070 0.00000 -0.06620 -0.06656 1.70456 A27 1.69226 0.00173 0.00000 -0.00153 -0.00228 1.68999 A28 2.09387 0.00092 0.00000 0.00341 0.00414 2.09801 A29 2.10698 0.00001 0.00000 0.00655 0.00617 2.11315 A30 2.01982 0.00113 0.00000 -0.00258 -0.00326 2.01656 D1 1.59915 -0.01325 0.00000 -0.10314 -0.10304 1.49611 D2 -1.39963 -0.00607 0.00000 -0.03720 -0.03726 -1.43689 D3 -2.97795 -0.00946 0.00000 -0.07704 -0.07672 -3.05467 D4 0.30646 -0.00228 0.00000 -0.01110 -0.01093 0.29552 D5 -0.20897 -0.00429 0.00000 -0.06192 -0.06203 -0.27099 D6 3.07544 0.00289 0.00000 0.00402 0.00376 3.07920 D7 -0.00262 0.00032 0.00000 -0.00119 -0.00116 -0.00379 D8 -2.11133 0.00003 0.00000 -0.00715 -0.00625 -2.11758 D9 2.11062 0.00097 0.00000 0.01234 0.01265 2.12327 D10 -2.10807 -0.00083 0.00000 -0.01491 -0.01512 -2.12319 D11 2.06641 -0.00112 0.00000 -0.02088 -0.02021 2.04621 D12 0.00517 -0.00018 0.00000 -0.00138 -0.00130 0.00387 D13 2.10237 0.00056 0.00000 0.00763 0.00660 2.10898 D14 -0.00633 0.00027 0.00000 0.00167 0.00152 -0.00482 D15 -2.06757 0.00121 0.00000 0.02117 0.02042 -2.04715 D16 -1.61432 0.01269 0.00000 0.10741 0.10712 -1.50720 D17 2.78368 0.01196 0.00000 0.15604 0.15592 2.93960 D18 0.20435 0.00460 0.00000 0.07286 0.07261 0.27696 D19 1.38501 0.00561 0.00000 0.04182 0.04175 1.42676 D20 -0.50016 0.00489 0.00000 0.09045 0.09054 -0.40962 D21 -3.07950 -0.00247 0.00000 0.00728 0.00723 -3.07226 D22 -0.01030 0.00050 0.00000 0.00172 0.00161 -0.00869 D23 2.07456 0.00021 0.00000 0.01177 0.01042 2.08498 D24 -2.12366 -0.00172 0.00000 -0.01828 -0.01659 -2.14025 D25 2.10179 0.00195 0.00000 0.01718 0.01566 2.11745 D26 -2.09654 0.00166 0.00000 0.02724 0.02447 -2.07207 D27 -0.01157 -0.00027 0.00000 -0.00281 -0.00254 -0.01412 D28 -2.09800 0.00045 0.00000 -0.00984 -0.00874 -2.10673 D29 -0.01314 0.00016 0.00000 0.00022 0.00007 -0.01307 D30 2.07183 -0.00177 0.00000 -0.02983 -0.02694 2.04488 D31 1.57221 -0.01128 0.00000 -0.09946 -0.09932 1.47289 D32 -1.41580 -0.00428 0.00000 -0.03524 -0.03527 -1.45107 D33 -0.21305 -0.00478 0.00000 -0.07407 -0.07386 -0.28691 D34 3.08214 0.00222 0.00000 -0.00986 -0.00982 3.07232 D35 -2.79978 -0.01158 0.00000 -0.15201 -0.15182 -2.95160 D36 0.49540 -0.00458 0.00000 -0.08780 -0.08777 0.40763 D37 -1.58053 0.01420 0.00000 0.10875 0.10860 -1.47192 D38 0.22953 0.00384 0.00000 0.06017 0.06022 0.28975 D39 2.98287 0.01021 0.00000 0.08159 0.08126 3.06413 D40 1.40662 0.00704 0.00000 0.04423 0.04428 1.45090 D41 -3.06651 -0.00332 0.00000 -0.00435 -0.00411 -3.07062 D42 -0.31317 0.00305 0.00000 0.01708 0.01694 -0.29624 Item Value Threshold Converged? Maximum Force 0.016125 0.000015 NO RMS Force 0.005796 0.000010 NO Maximum Displacement 0.181620 0.000060 NO RMS Displacement 0.067454 0.000040 NO Predicted change in Energy=-1.754248D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010605 2.219922 1.495190 2 6 0 0.470147 0.989906 1.713157 3 6 0 0.767140 -0.138034 0.943937 4 6 0 -0.945289 0.382999 -0.715928 5 6 0 -1.349393 1.534880 -0.036107 6 6 0 -0.738121 2.741320 -0.177906 7 1 0 0.811387 3.037570 2.162668 8 1 0 -0.363486 0.920806 2.388524 9 1 0 -2.044377 1.413340 0.775153 10 1 0 -0.087005 2.922912 -1.014055 11 1 0 -1.122797 3.618278 0.308472 12 1 0 1.880643 2.329777 0.873066 13 1 0 0.459390 -1.113686 1.270105 14 1 0 1.632545 -0.124746 0.306337 15 1 0 -0.301923 0.478667 -1.571768 16 1 0 -1.558493 -0.498393 -0.707350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361082 0.000000 3 C 2.433745 1.397195 0.000000 4 C 3.476903 2.876152 2.441115 0.000000 5 C 2.895470 2.582179 2.870338 1.397243 0.000000 6 C 2.475712 2.846661 3.437299 2.427770 1.359874 7 H 1.074134 2.124014 3.401724 4.291734 3.429528 8 H 2.091380 1.075100 2.118087 3.203959 2.688482 9 H 3.240670 2.716980 3.215568 2.119651 1.075136 10 H 2.827588 3.388896 3.732651 2.697534 2.115806 11 H 2.813380 3.379194 4.252712 3.398226 2.123824 12 H 1.075208 2.119081 2.708322 3.781633 3.448419 13 H 3.386361 2.149770 1.073775 2.856137 3.463061 14 H 2.701417 2.138402 1.075005 2.819231 3.429808 15 H 3.763101 3.412944 2.802139 1.074958 2.137998 16 H 4.340586 3.491314 2.874922 1.073752 2.151393 6 7 8 9 10 6 C 0.000000 7 H 2.822592 0.000000 8 H 3.168782 2.431466 0.000000 9 H 2.092405 3.566330 2.381375 0.000000 10 H 1.075208 3.303305 3.957576 3.051455 0.000000 11 H 1.074055 2.741594 3.489918 2.434924 1.818098 12 H 2.851637 1.818613 3.052528 4.031777 2.790103 13 H 4.288571 4.260692 2.463157 3.591613 4.670124 14 H 3.750851 3.757727 3.068033 4.013135 3.740121 15 H 2.693088 4.661916 3.985372 3.068843 2.516260 16 H 3.383646 5.133846 3.609239 2.467513 3.736933 11 12 13 14 15 11 H 0.000000 12 H 3.316573 0.000000 13 H 5.081293 3.746337 0.000000 14 H 4.647811 2.531288 1.811945 0.000000 15 H 3.750506 3.763963 3.345359 2.762888 0.000000 16 H 4.262477 4.724820 2.891500 3.368961 1.811307 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 1.309403 1.150123 -0.202658 2 6 0 1.281168 -0.042066 0.453416 3 6 0 1.153643 -1.278565 -0.184519 4 6 0 -1.284770 -1.164854 -0.200470 5 6 0 -1.298441 0.072990 0.447483 6 6 0 -1.163873 1.259903 -0.202430 7 1 0 1.488492 2.067950 0.325815 8 1 0 1.164083 -0.023940 1.521967 9 1 0 -1.215352 0.072134 1.519403 10 1 0 -1.305164 1.312803 -1.267002 11 1 0 -1.250264 2.192621 0.323088 12 1 0 1.481953 1.183801 -1.263396 13 1 0 1.321995 -2.189360 0.358713 14 1 0 1.328462 -1.342749 -1.243271 15 1 0 -1.430668 -1.200325 -1.264890 16 1 0 -1.566324 -2.058122 0.324643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400151 3.3814144 2.2284046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9691376597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.578206052 A.U. after 13 cycles Convg = 0.3693D-08 -V/T = 2.0023 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 -0.003994680 -0.001852015 -0.000099271 2 6 0.023067541 -0.013126677 0.005153231 3 6 -0.016294698 0.013614661 -0.005074022 4 6 0.009316460 0.006631148 0.019255740 5 6 -0.007561799 -0.004106553 -0.024015876 6 6 -0.000738476 0.000745008 0.001463571 7 1 -0.003632481 -0.000047362 -0.003211380 8 1 0.003662527 -0.001699543 0.003853687 9 1 -0.004056521 0.000633621 -0.003724884 10 1 0.002608115 -0.001106410 0.002891880 11 1 0.002654449 -0.002088344 0.002989934 12 1 -0.002996138 0.000417456 -0.002637000 13 1 -0.005307155 0.001745217 -0.002885529 14 1 -0.001801013 0.001255962 -0.001699583 15 1 0.001719699 0.000177129 0.001913258 16 1 0.003354169 -0.001193299 0.005826245 ------------------------------------------------------------------- Cartesian Forces: Max 0.024015876 RMS 0.007389957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014245962 RMS 0.004494693 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 --- -0.13604 0.00614 0.01160 0.01748 0.01975 Eigenvalues --- 0.02173 0.03605 0.04817 0.05410 0.05808 Eigenvalues --- 0.05955 0.06198 0.06578 0.07018 0.07374 Eigenvalues --- 0.07682 0.07772 0.07818 0.07899 0.08449 Eigenvalues --- 0.08893 0.09474 0.13253 0.15069 0.15651 Eigenvalues --- 0.15728 0.17957 0.27230 0.36027 0.36030 Eigenvalues --- 0.36030 0.36031 0.36055 0.36058 0.36058 Eigenvalues --- 0.36060 0.36369 0.37050 0.39407 0.39994 Eigenvalues --- 0.41540 0.469581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62267 -0.54323 -0.17370 -0.17316 0.17095 R1 D39 D3 D42 D4 1 0.16637 -0.13793 0.12662 -0.12589 0.12245 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05489 0.16637 -0.00624 -0.13604 2 R2 -0.52353 -0.54323 0.00011 0.00614 3 R3 0.00316 0.00026 -0.02640 0.01160 4 R4 0.00262 -0.00115 -0.00012 0.01748 5 R5 -0.06262 -0.17316 0.00102 0.01975 6 R6 -0.00024 -0.00625 -0.00629 0.02173 7 R7 0.64556 0.62267 -0.00009 0.03605 8 R8 -0.00464 -0.00171 0.00055 0.04817 9 R9 -0.00385 0.00024 0.00712 0.05410 10 R10 -0.06396 -0.17370 -0.00019 0.05808 11 R11 -0.00386 0.00009 -0.01099 0.05955 12 R12 -0.00464 -0.00155 -0.00118 0.06198 13 R13 0.05366 0.17095 0.00019 0.06578 14 R14 -0.00024 -0.00494 -0.00152 0.07018 15 R15 0.00262 -0.00100 0.00023 0.07374 16 R16 0.00315 0.00055 0.00150 0.07682 17 A1 0.11443 0.10850 0.00300 0.07772 18 A2 -0.02186 -0.01588 0.00043 0.07818 19 A3 -0.01339 -0.02456 0.00016 0.07899 20 A4 0.03026 0.01354 0.00132 0.08449 21 A5 -0.00714 -0.00014 -0.00105 0.08893 22 A6 -0.01319 -0.00271 0.00011 0.09474 23 A7 0.00008 0.02036 -0.00117 0.13253 24 A8 -0.01251 -0.00977 0.01193 0.15069 25 A9 0.01015 -0.00962 0.00239 0.15651 26 A10 -0.09088 -0.10245 0.00333 0.15728 27 A11 0.03015 0.02399 -0.00170 0.17957 28 A12 0.02113 0.02134 0.00735 0.27230 29 A13 -0.03646 0.01218 -0.00112 0.36027 30 A14 -0.02689 -0.01701 -0.00001 0.36030 31 A15 0.02041 0.00524 0.00000 0.36030 32 A16 -0.09928 -0.10854 -0.00085 0.36031 33 A17 -0.03354 -0.02283 -0.00109 0.36055 34 A18 -0.02193 0.02515 -0.00023 0.36058 35 A19 0.02148 0.02524 -0.00003 0.36058 36 A20 0.02938 0.02031 -0.00161 0.36060 37 A21 0.02075 0.00440 0.00004 0.36369 38 A22 -0.00368 0.01498 -0.00217 0.37050 39 A23 0.01170 -0.01086 -0.00264 0.39407 40 A24 -0.01070 -0.00163 -0.01677 0.39994 41 A25 0.14142 0.11684 0.00342 0.41540 42 A26 -0.01701 0.00019 -0.01684 0.46958 43 A27 0.02182 0.01296 0.000001000.00000 44 A28 -0.01504 -0.02351 0.000001000.00000 45 A29 -0.02427 -0.02109 0.000001000.00000 46 A30 -0.01394 -0.00264 0.000001000.00000 47 D1 0.03028 0.04627 0.000001000.00000 48 D2 0.04219 0.04210 0.000001000.00000 49 D3 0.13316 0.12662 0.000001000.00000 50 D4 0.14507 0.12245 0.000001000.00000 51 D5 -0.02848 -0.01558 0.000001000.00000 52 D6 -0.01657 -0.01976 0.000001000.00000 53 D7 -0.00128 0.00251 0.000001000.00000 54 D8 -0.01073 0.00385 0.000001000.00000 55 D9 0.00245 0.00378 0.000001000.00000 56 D10 -0.00082 -0.00045 0.000001000.00000 57 D11 -0.01027 0.00090 0.000001000.00000 58 D12 0.00291 0.00083 0.000001000.00000 59 D13 0.00699 -0.00097 0.000001000.00000 60 D14 -0.00246 0.00037 0.000001000.00000 61 D15 0.01071 0.00031 0.000001000.00000 62 D16 0.08359 0.06796 0.000001000.00000 63 D17 0.17657 0.11212 0.000001000.00000 64 D18 0.00314 -0.00775 0.000001000.00000 65 D19 0.06924 0.07207 0.000001000.00000 66 D20 0.16223 0.11623 0.000001000.00000 67 D21 -0.01120 -0.00363 0.000001000.00000 68 D22 -0.00440 -0.00413 0.000001000.00000 69 D23 -0.00612 -0.00232 0.000001000.00000 70 D24 -0.00129 0.00185 0.000001000.00000 71 D25 -0.00475 -0.00485 0.000001000.00000 72 D26 -0.00647 -0.00304 0.000001000.00000 73 D27 -0.00164 0.00114 0.000001000.00000 74 D28 -0.00217 -0.00113 0.000001000.00000 75 D29 -0.00389 0.00068 0.000001000.00000 76 D30 0.00094 0.00486 0.000001000.00000 77 D31 -0.09677 -0.06568 0.000001000.00000 78 D32 -0.08113 -0.07872 0.000001000.00000 79 D33 -0.00407 0.01940 0.000001000.00000 80 D34 0.01158 0.00637 0.000001000.00000 81 D35 -0.17852 -0.09964 0.000001000.00000 82 D36 -0.16288 -0.11267 0.000001000.00000 83 D37 -0.02758 -0.05342 0.000001000.00000 84 D38 0.03541 0.01335 0.000001000.00000 85 D39 -0.13731 -0.13793 0.000001000.00000 86 D40 -0.04069 -0.04138 0.000001000.00000 87 D41 0.02230 0.02540 0.000001000.00000 88 D42 -0.15042 -0.12589 0.000001000.00000 RFO step: Lambda0=2.852800215D-04 Lambda=-2.47285159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.06291682 RMS(Int)= 0.00193110 Iteration 2 RMS(Cart)= 0.00268354 RMS(Int)= 0.00055502 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00055500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57207 -0.00364 0.00000 0.00665 0.00671 2.57878 R2 4.67842 0.00315 0.00000 -0.16650 -0.16667 4.51175 R3 2.02982 -0.00136 0.00000 -0.00204 -0.00204 2.02778 R4 2.03185 -0.00086 0.00000 -0.00117 -0.00117 2.03068 R5 2.64032 -0.01425 0.00000 -0.02345 -0.02344 2.61688 R6 2.03164 -0.00031 0.00000 0.00058 0.00058 2.03223 R7 4.61304 -0.01283 0.00000 -0.16872 -0.16856 4.44448 R8 2.02914 -0.00094 0.00000 -0.00234 -0.00234 2.02680 R9 2.03147 -0.00043 0.00000 -0.00144 -0.00144 2.03003 R10 2.64041 -0.01373 0.00000 -0.02192 -0.02189 2.61852 R11 2.03138 -0.00048 0.00000 -0.00133 -0.00133 2.03005 R12 2.02910 -0.00089 0.00000 -0.00233 -0.00233 2.02677 R13 2.56979 -0.00163 0.00000 0.00869 0.00861 2.57840 R14 2.03171 -0.00026 0.00000 0.00056 0.00056 2.03228 R15 2.03185 -0.00086 0.00000 -0.00123 -0.00123 2.03062 R16 2.02967 -0.00130 0.00000 -0.00187 -0.00187 2.02780 A1 1.58887 0.00518 0.00000 0.06098 0.06115 1.65002 A2 2.11152 -0.00022 0.00000 -0.00059 -0.00143 2.11009 A3 2.10169 -0.00016 0.00000 -0.00299 -0.00180 2.09989 A4 1.69978 0.00055 0.00000 0.00633 0.00606 1.70584 A5 1.73050 -0.00893 0.00000 -0.06956 -0.06972 1.66078 A6 2.01735 0.00138 0.00000 0.00345 0.00308 2.02042 A7 2.16154 0.00038 0.00000 -0.01285 -0.01333 2.14822 A8 2.05622 -0.00025 0.00000 0.00214 0.00170 2.05791 A9 2.04742 -0.00102 0.00000 0.00067 0.00014 2.04757 A10 1.62375 0.00601 0.00000 0.04973 0.05033 1.67408 A11 2.10060 -0.00086 0.00000 0.00038 0.00075 2.10135 A12 2.08022 -0.00008 0.00000 0.00317 0.00379 2.08402 A13 1.77157 -0.00103 0.00000 -0.03559 -0.03620 1.73537 A14 1.73026 -0.00789 0.00000 -0.05646 -0.05671 1.67355 A15 2.00658 0.00211 0.00000 0.01474 0.01298 2.01956 A16 1.61883 0.00766 0.00000 0.05812 0.05876 1.67758 A17 1.71177 -0.00766 0.00000 -0.05379 -0.05419 1.65758 A18 1.79259 -0.00261 0.00000 -0.04422 -0.04479 1.74779 A19 2.07956 -0.00061 0.00000 0.00115 0.00201 2.08157 A20 2.10326 -0.00076 0.00000 0.00074 0.00124 2.10449 A21 2.00558 0.00236 0.00000 0.01506 0.01307 2.01865 A22 2.15393 0.00024 0.00000 -0.01327 -0.01357 2.14036 A23 2.04979 -0.00121 0.00000 0.00067 0.00017 2.04996 A24 2.05957 0.00006 0.00000 0.00276 0.00229 2.06185 A25 1.63103 0.00215 0.00000 0.04772 0.04762 1.67866 A26 1.70456 -0.00820 0.00000 -0.06744 -0.06742 1.63715 A27 1.68999 0.00215 0.00000 0.01351 0.01333 1.70331 A28 2.09801 0.00064 0.00000 -0.00050 0.00034 2.09836 A29 2.11315 -0.00031 0.00000 -0.00045 -0.00122 2.11193 A30 2.01656 0.00097 0.00000 0.00225 0.00215 2.01872 D1 1.49611 -0.01051 0.00000 -0.10006 -0.10013 1.39598 D2 -1.43689 -0.00528 0.00000 -0.04279 -0.04294 -1.47982 D3 -3.05467 -0.00673 0.00000 -0.05543 -0.05536 -3.11003 D4 0.29552 -0.00150 0.00000 0.00184 0.00182 0.29735 D5 -0.27099 -0.00317 0.00000 -0.05516 -0.05523 -0.32623 D6 3.07920 0.00205 0.00000 0.00211 0.00195 3.08115 D7 -0.00379 0.00018 0.00000 -0.00040 -0.00028 -0.00406 D8 -2.11758 0.00035 0.00000 0.00111 0.00209 -2.11549 D9 2.12327 0.00056 0.00000 0.00963 0.01051 2.13377 D10 -2.12319 -0.00050 0.00000 -0.01038 -0.01106 -2.13425 D11 2.04621 -0.00032 0.00000 -0.00887 -0.00870 2.03751 D12 0.00387 -0.00011 0.00000 -0.00035 -0.00028 0.00359 D13 2.10898 -0.00001 0.00000 0.00047 -0.00059 2.10839 D14 -0.00482 0.00016 0.00000 0.00198 0.00177 -0.00304 D15 -2.04715 0.00037 0.00000 0.01050 0.01019 -2.03696 D16 -1.50720 0.00959 0.00000 0.10524 0.10491 -1.40229 D17 2.93960 0.00725 0.00000 0.11620 0.11598 3.05558 D18 0.27696 0.00393 0.00000 0.06937 0.06927 0.34623 D19 1.42676 0.00447 0.00000 0.04841 0.04822 1.47498 D20 -0.40962 0.00214 0.00000 0.05937 0.05929 -0.35033 D21 -3.07226 -0.00118 0.00000 0.01253 0.01258 -3.05968 D22 -0.00869 0.00032 0.00000 0.00195 0.00181 -0.00687 D23 2.08498 0.00012 0.00000 0.00688 0.00582 2.09080 D24 -2.14025 -0.00064 0.00000 -0.00728 -0.00658 -2.14683 D25 2.11745 0.00087 0.00000 0.00919 0.00850 2.12595 D26 -2.07207 0.00067 0.00000 0.01411 0.01251 -2.05956 D27 -0.01412 -0.00009 0.00000 -0.00004 0.00011 -0.01401 D28 -2.10673 0.00032 0.00000 -0.00334 -0.00255 -2.10928 D29 -0.01307 0.00012 0.00000 0.00159 0.00146 -0.01161 D30 2.04488 -0.00064 0.00000 -0.01257 -0.01094 2.03395 D31 1.47289 -0.00848 0.00000 -0.09548 -0.09533 1.37756 D32 -1.45107 -0.00355 0.00000 -0.04281 -0.04277 -1.49384 D33 -0.28691 -0.00396 0.00000 -0.06704 -0.06701 -0.35392 D34 3.07232 0.00098 0.00000 -0.01436 -0.01446 3.05786 D35 -2.95160 -0.00693 0.00000 -0.11105 -0.11085 -3.06245 D36 0.40763 -0.00199 0.00000 -0.05838 -0.05829 0.34934 D37 -1.47192 0.01094 0.00000 0.10036 0.10036 -1.37157 D38 0.28975 0.00275 0.00000 0.05020 0.05022 0.33996 D39 3.06413 0.00711 0.00000 0.05478 0.05475 3.11888 D40 1.45090 0.00584 0.00000 0.04715 0.04720 1.49809 D41 -3.07062 -0.00235 0.00000 -0.00301 -0.00294 -3.07356 D42 -0.29624 0.00201 0.00000 0.00157 0.00159 -0.29465 Item Value Threshold Converged? Maximum Force 0.014246 0.000015 NO RMS Force 0.004495 0.000010 NO Maximum Displacement 0.164131 0.000060 NO RMS Displacement 0.063053 0.000040 NO Predicted change in Energy=-1.237857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973595 2.222174 1.463483 2 6 0 0.491037 0.974369 1.732446 3 6 0 0.735090 -0.121445 0.921718 4 6 0 -0.914343 0.386800 -0.675960 5 6 0 -1.368505 1.540595 -0.057458 6 6 0 -0.710892 2.732529 -0.149669 7 1 0 0.786836 3.041003 2.131378 8 1 0 -0.297034 0.885181 2.458732 9 1 0 -2.115435 1.431429 0.708530 10 1 0 -0.003379 2.900219 -0.940859 11 1 0 -1.097216 3.614987 0.323080 12 1 0 1.797948 2.350569 0.786212 13 1 0 0.401498 -1.097935 1.214156 14 1 0 1.562673 -0.097247 0.237232 15 1 0 -0.226710 0.467118 -1.497383 16 1 0 -1.494191 -0.514827 -0.642143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364633 0.000000 3 C 2.417218 1.384792 0.000000 4 C 3.392657 2.849693 2.351918 0.000000 5 C 2.874586 2.642397 2.854168 1.385659 0.000000 6 C 2.387513 2.842203 3.374004 2.412637 1.364428 7 H 1.073054 2.125470 3.386301 4.221369 3.418731 8 H 2.095846 1.075407 2.107364 3.233535 2.812264 9 H 3.276788 2.837428 3.253054 2.109664 1.075435 10 H 2.682365 3.331652 3.625601 2.686504 2.119562 11 H 2.743849 3.388469 4.204359 3.384186 2.126384 12 H 1.074588 2.120685 2.694231 3.653882 3.375538 13 H 3.378252 2.138010 1.072538 2.740149 3.422244 14 H 2.688944 2.128951 1.074244 2.683995 3.370634 15 H 3.645228 3.347276 2.668992 1.074255 2.128246 16 H 4.244386 3.434750 2.751383 1.072520 2.140658 6 7 8 9 10 6 C 0.000000 7 H 2.746184 0.000000 8 H 3.223000 2.435058 0.000000 9 H 2.098120 3.610873 2.582281 0.000000 10 H 1.074558 3.175359 3.962806 3.055913 0.000000 11 H 1.073066 2.673771 3.557126 2.439932 1.817942 12 H 2.704818 1.818933 3.055100 4.020624 2.555321 13 H 4.215435 4.256830 2.443290 3.603927 4.559962 14 H 3.650538 3.746776 3.059205 4.010916 3.581232 15 H 2.680085 4.562902 3.978764 3.059939 2.505909 16 H 3.376598 5.053656 3.606748 2.449117 3.738221 11 12 13 14 15 11 H 0.000000 12 H 3.192995 0.000000 13 H 5.025117 3.745049 0.000000 14 H 4.567610 2.519631 1.817714 0.000000 15 H 3.739111 3.586284 3.193193 2.555247 0.000000 16 H 4.259649 4.592263 2.716523 3.208129 1.817184 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 1.235849 1.171596 -0.196954 2 6 0 1.312775 -0.026730 0.451366 3 6 0 1.139775 -1.243689 -0.186388 4 6 0 -1.211195 -1.178317 -0.199916 5 6 0 -1.328703 0.042623 0.444714 6 6 0 -1.150860 1.233564 -0.196922 7 1 0 1.404303 2.093089 0.326417 8 1 0 1.266679 -0.021648 1.525773 9 1 0 -1.314885 0.038909 1.520053 10 1 0 -1.220761 1.286770 -1.267883 11 1 0 -1.268508 2.164685 0.323311 12 1 0 1.333610 1.217102 -1.266118 13 1 0 1.286957 -2.162069 0.347702 14 1 0 1.254545 -1.301253 -1.252932 15 1 0 -1.299287 -1.217908 -1.269821 16 1 0 -1.428501 -2.091955 0.318104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803268 3.4912961 2.2850657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6967219032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590312211 A.U. after 13 cycles Convg = 0.3220D-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 -0.006280222 0.001288609 -0.001963247 2 6 0.015909248 -0.006325394 0.004231860 3 6 -0.014611665 0.006568582 -0.008147935 4 6 0.009754142 -0.000081545 0.015011414 5 6 -0.004405756 -0.000443886 -0.015856888 6 6 0.002186759 0.000848244 0.005106756 7 1 -0.001945382 0.000090550 -0.001447019 8 1 0.003255497 -0.000832223 0.003371735 9 1 -0.003246897 0.001268516 -0.003099319 10 1 0.000800518 -0.000707231 0.001303581 11 1 0.001112467 -0.000975279 0.001646669 12 1 -0.001539337 0.000036543 -0.001045008 13 1 -0.002081505 0.000399980 -0.001254035 14 1 -0.000706457 0.000025971 -0.000735335 15 1 0.000462515 -0.000441456 0.000510446 16 1 0.001336074 -0.000719981 0.002366326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015909248 RMS 0.005360585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010386414 RMS 0.002840611 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 --- -0.13495 0.00606 0.01205 0.01669 0.02001 Eigenvalues --- 0.02242 0.03760 0.05032 0.05414 0.05825 Eigenvalues --- 0.06071 0.06263 0.06564 0.06887 0.07244 Eigenvalues --- 0.07786 0.07846 0.07884 0.07950 0.08737 Eigenvalues --- 0.09080 0.09124 0.13940 0.15038 0.15461 Eigenvalues --- 0.15559 0.18273 0.27258 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.37057 0.39365 0.40061 Eigenvalues --- 0.41491 0.470521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.64248 -0.53007 -0.17229 -0.17135 0.17031 R1 D39 D3 D42 D4 1 0.16611 -0.14120 0.13051 -0.12521 0.12150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05599 0.16611 -0.00623 -0.13495 2 R2 -0.53256 -0.53007 0.00031 0.00606 3 R3 0.00312 0.00037 -0.01972 0.01205 4 R4 0.00262 -0.00117 0.00009 0.01669 5 R5 -0.06288 -0.17135 0.00094 0.02001 6 R6 -0.00017 -0.00619 -0.00558 0.02242 7 R7 0.63500 0.64248 -0.00001 0.03760 8 R8 -0.00464 -0.00145 0.00030 0.05032 9 R9 -0.00382 0.00039 0.00218 0.05414 10 R10 -0.06469 -0.17229 0.00008 0.05825 11 R11 -0.00382 0.00021 -0.00780 0.06071 12 R12 -0.00464 -0.00129 -0.00111 0.06263 13 R13 0.05451 0.17031 -0.00036 0.06564 14 R14 -0.00017 -0.00490 -0.00069 0.06887 15 R15 0.00262 -0.00102 0.00017 0.07244 16 R16 0.00312 0.00064 0.00007 0.07786 17 A1 0.11565 0.10085 0.00049 0.07846 18 A2 -0.02564 -0.01735 0.00018 0.07884 19 A3 -0.01110 -0.02300 -0.00025 0.07950 20 A4 0.03172 0.01497 -0.00052 0.08737 21 A5 -0.00911 0.00558 -0.00045 0.09080 22 A6 -0.01208 -0.00258 0.00057 0.09124 23 A7 -0.00009 0.02105 -0.00134 0.13940 24 A8 -0.01246 -0.00958 0.00699 0.15038 25 A9 0.00935 -0.00906 0.00082 0.15461 26 A10 -0.08857 -0.10487 0.00347 0.15559 27 A11 0.02881 0.02246 -0.00077 0.18273 28 A12 0.01888 0.01850 0.00602 0.27258 29 A13 -0.03807 0.01585 -0.00037 0.36028 30 A14 -0.02812 -0.01306 0.00001 0.36030 31 A15 0.01754 0.00274 0.00001 0.36030 32 A16 -0.09749 -0.11236 -0.00060 0.36031 33 A17 -0.03435 -0.01898 0.00021 0.36057 34 A18 -0.02350 0.02981 -0.00003 0.36058 35 A19 0.01969 0.02309 0.00000 0.36058 36 A20 0.02783 0.01844 -0.00051 0.36062 37 A21 0.01814 0.00214 -0.00002 0.36369 38 A22 -0.00487 0.01541 -0.00182 0.37057 39 A23 0.01135 -0.00989 -0.00087 0.39365 40 A24 -0.01012 -0.00141 -0.00624 0.40061 41 A25 0.14131 0.10936 0.00168 0.41491 42 A26 -0.01872 0.00608 -0.00592 0.47052 43 A27 0.02387 0.01397 0.000001000.00000 44 A28 -0.01149 -0.02141 0.000001000.00000 45 A29 -0.02814 -0.02268 0.000001000.00000 46 A30 -0.01320 -0.00229 0.000001000.00000 47 D1 0.02783 0.05303 0.000001000.00000 48 D2 0.04069 0.04403 0.000001000.00000 49 D3 0.13272 0.13051 0.000001000.00000 50 D4 0.14558 0.12150 0.000001000.00000 51 D5 -0.02943 -0.01047 0.000001000.00000 52 D6 -0.01657 -0.01948 0.000001000.00000 53 D7 -0.00164 0.00250 0.000001000.00000 54 D8 -0.00700 0.00765 0.000001000.00000 55 D9 0.00650 0.00691 0.000001000.00000 56 D10 -0.00532 -0.00357 0.000001000.00000 57 D11 -0.01067 0.00158 0.000001000.00000 58 D12 0.00283 0.00085 0.000001000.00000 59 D13 0.00345 -0.00458 0.000001000.00000 60 D14 -0.00190 0.00057 0.000001000.00000 61 D15 0.01160 -0.00017 0.000001000.00000 62 D16 0.08596 0.05865 0.000001000.00000 63 D17 0.17978 0.10038 0.000001000.00000 64 D18 0.00469 -0.01477 0.000001000.00000 65 D19 0.07008 0.06750 0.000001000.00000 66 D20 0.16390 0.10923 0.000001000.00000 67 D21 -0.01119 -0.00592 0.000001000.00000 68 D22 -0.00385 -0.00393 0.000001000.00000 69 D23 -0.00569 -0.00204 0.000001000.00000 70 D24 0.00016 0.00117 0.000001000.00000 71 D25 -0.00573 -0.00443 0.000001000.00000 72 D26 -0.00757 -0.00253 0.000001000.00000 73 D27 -0.00172 0.00068 0.000001000.00000 74 D28 -0.00205 -0.00153 0.000001000.00000 75 D29 -0.00389 0.00037 0.000001000.00000 76 D30 0.00196 0.00358 0.000001000.00000 77 D31 -0.09846 -0.05737 0.000001000.00000 78 D32 -0.08150 -0.07447 0.000001000.00000 79 D33 -0.00538 0.02584 0.000001000.00000 80 D34 0.01159 0.00874 0.000001000.00000 81 D35 -0.18156 -0.08898 0.000001000.00000 82 D36 -0.16460 -0.10607 0.000001000.00000 83 D37 -0.02498 -0.06008 0.000001000.00000 84 D38 0.03618 0.00897 0.000001000.00000 85 D39 -0.13701 -0.14120 0.000001000.00000 86 D40 -0.03891 -0.04409 0.000001000.00000 87 D41 0.02225 0.02496 0.000001000.00000 88 D42 -0.15094 -0.12521 0.000001000.00000 RFO step: Lambda0=2.869227082D-04 Lambda=-1.61872931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.05907084 RMS(Int)= 0.00177478 Iteration 2 RMS(Cart)= 0.00256050 RMS(Int)= 0.00042561 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00042559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57878 -0.00072 0.00000 0.01428 0.01437 2.59315 R2 4.51175 -0.00024 0.00000 -0.19436 -0.19452 4.31722 R3 2.02778 -0.00049 0.00000 -0.00049 -0.00049 2.02729 R4 2.03068 -0.00052 0.00000 -0.00105 -0.00105 2.02962 R5 2.61688 -0.00398 0.00000 -0.00830 -0.00826 2.60862 R6 2.03223 -0.00004 0.00000 0.00098 0.00098 2.03320 R7 4.44448 -0.01039 0.00000 -0.16188 -0.16172 4.28276 R8 2.02680 -0.00006 0.00000 0.00000 0.00000 2.02680 R9 2.03003 -0.00008 0.00000 -0.00047 -0.00047 2.02956 R10 2.61852 -0.00403 0.00000 -0.00901 -0.00901 2.60951 R11 2.03005 -0.00013 0.00000 -0.00047 -0.00047 2.02958 R12 2.02677 -0.00004 0.00000 -0.00004 -0.00004 2.02673 R13 2.57840 0.00010 0.00000 0.01423 0.01410 2.59249 R14 2.03228 -0.00008 0.00000 0.00070 0.00070 2.03298 R15 2.03062 -0.00054 0.00000 -0.00120 -0.00120 2.02942 R16 2.02780 -0.00048 0.00000 -0.00040 -0.00040 2.02740 A1 1.65002 0.00359 0.00000 0.06196 0.06161 1.71163 A2 2.11009 -0.00022 0.00000 -0.00104 -0.00234 2.10775 A3 2.09989 -0.00013 0.00000 -0.00687 -0.00586 2.09402 A4 1.70584 0.00113 0.00000 0.01703 0.01689 1.72274 A5 1.66078 -0.00604 0.00000 -0.06058 -0.06044 1.60034 A6 2.02042 0.00073 0.00000 0.00049 0.00051 2.02093 A7 2.14822 0.00062 0.00000 -0.00809 -0.00860 2.13962 A8 2.05791 -0.00091 0.00000 -0.00460 -0.00470 2.05321 A9 2.04757 -0.00045 0.00000 0.00287 0.00262 2.05018 A10 1.67408 0.00432 0.00000 0.04779 0.04769 1.72178 A11 2.10135 -0.00061 0.00000 0.00159 0.00158 2.10293 A12 2.08402 0.00019 0.00000 0.00246 0.00309 2.08710 A13 1.73537 0.00036 0.00000 -0.00987 -0.01024 1.72513 A14 1.67355 -0.00544 0.00000 -0.05281 -0.05272 1.62083 A15 2.01956 0.00065 0.00000 0.00114 0.00045 2.02001 A16 1.67758 0.00516 0.00000 0.05162 0.05146 1.72905 A17 1.65758 -0.00509 0.00000 -0.04872 -0.04877 1.60881 A18 1.74779 -0.00065 0.00000 -0.01685 -0.01706 1.73073 A19 2.08157 -0.00013 0.00000 0.00181 0.00265 2.08421 A20 2.10449 -0.00049 0.00000 0.00143 0.00138 2.10587 A21 2.01865 0.00075 0.00000 0.00146 0.00063 2.01928 A22 2.14036 0.00073 0.00000 -0.00658 -0.00672 2.13364 A23 2.04996 -0.00054 0.00000 0.00297 0.00265 2.05262 A24 2.06185 -0.00090 0.00000 -0.00530 -0.00553 2.05632 A25 1.67866 0.00177 0.00000 0.04973 0.04905 1.72771 A26 1.63715 -0.00528 0.00000 -0.05441 -0.05412 1.58303 A27 1.70331 0.00196 0.00000 0.02268 0.02271 1.72602 A28 2.09836 0.00009 0.00000 -0.00631 -0.00553 2.09282 A29 2.11193 -0.00020 0.00000 -0.00138 -0.00257 2.10937 A30 2.01872 0.00060 0.00000 0.00038 0.00056 2.01927 D1 1.39598 -0.00773 0.00000 -0.09860 -0.09882 1.29717 D2 -1.47982 -0.00437 0.00000 -0.05568 -0.05598 -1.53580 D3 -3.11003 -0.00419 0.00000 -0.03974 -0.03978 3.13338 D4 0.29735 -0.00083 0.00000 0.00319 0.00306 0.30041 D5 -0.32623 -0.00281 0.00000 -0.06391 -0.06389 -0.39011 D6 3.08115 0.00056 0.00000 -0.02099 -0.02105 3.06010 D7 -0.00406 0.00003 0.00000 -0.00045 -0.00024 -0.00431 D8 -2.11549 0.00057 0.00000 0.00792 0.00891 -2.10659 D9 2.13377 0.00065 0.00000 0.01425 0.01552 2.14929 D10 -2.13425 -0.00070 0.00000 -0.01544 -0.01649 -2.15074 D11 2.03751 -0.00016 0.00000 -0.00707 -0.00734 2.03016 D12 0.00359 -0.00008 0.00000 -0.00074 -0.00073 0.00286 D13 2.10839 -0.00044 0.00000 -0.00684 -0.00778 2.10061 D14 -0.00304 0.00010 0.00000 0.00153 0.00137 -0.00167 D15 -2.03696 0.00018 0.00000 0.00786 0.00798 -2.02898 D16 -1.40229 0.00705 0.00000 0.10512 0.10497 -1.29732 D17 3.05558 0.00404 0.00000 0.08617 0.08607 -3.14153 D18 0.34623 0.00330 0.00000 0.07229 0.07229 0.41851 D19 1.47498 0.00363 0.00000 0.06138 0.06117 1.53615 D20 -0.35033 0.00062 0.00000 0.04243 0.04227 -0.30806 D21 -3.05968 -0.00012 0.00000 0.02855 0.02848 -3.03120 D22 -0.00687 0.00024 0.00000 0.00221 0.00198 -0.00490 D23 2.09080 0.00006 0.00000 0.00396 0.00310 2.09389 D24 -2.14683 -0.00054 0.00000 -0.00971 -0.00976 -2.15659 D25 2.12595 0.00082 0.00000 0.01412 0.01402 2.13997 D26 -2.05956 0.00064 0.00000 0.01587 0.01514 -2.04442 D27 -0.01401 0.00003 0.00000 0.00220 0.00229 -0.01172 D28 -2.10928 0.00026 0.00000 0.00062 0.00119 -2.10809 D29 -0.01161 0.00007 0.00000 0.00237 0.00231 -0.00930 D30 2.03395 -0.00053 0.00000 -0.01130 -0.01054 2.02340 D31 1.37756 -0.00616 0.00000 -0.09414 -0.09423 1.28332 D32 -1.49384 -0.00298 0.00000 -0.05540 -0.05534 -1.54919 D33 -0.35392 -0.00323 0.00000 -0.06801 -0.06811 -0.42204 D34 3.05786 -0.00005 0.00000 -0.02927 -0.02922 3.02864 D35 -3.06245 -0.00375 0.00000 -0.08064 -0.08067 3.14007 D36 0.34934 -0.00056 0.00000 -0.04190 -0.04178 0.30756 D37 -1.37157 0.00766 0.00000 0.09399 0.09416 -1.27740 D38 0.33996 0.00255 0.00000 0.05898 0.05892 0.39888 D39 3.11888 0.00424 0.00000 0.03543 0.03558 -3.12873 D40 1.49809 0.00451 0.00000 0.05621 0.05639 1.55448 D41 -3.07356 -0.00060 0.00000 0.02119 0.02115 -3.05241 D42 -0.29465 0.00109 0.00000 -0.00235 -0.00219 -0.29684 Item Value Threshold Converged? Maximum Force 0.010386 0.000015 NO RMS Force 0.002841 0.000010 NO Maximum Displacement 0.161164 0.000060 NO RMS Displacement 0.059026 0.000040 NO Predicted change in Energy=-8.077369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930380 2.232023 1.431521 2 6 0 0.513686 0.962611 1.744552 3 6 0 0.702467 -0.111753 0.898577 4 6 0 -0.886080 0.382882 -0.640300 5 6 0 -1.377128 1.545624 -0.080153 6 6 0 -0.678654 2.725926 -0.113263 7 1 0 0.761754 3.047401 2.107992 8 1 0 -0.217387 0.855895 2.526700 9 1 0 -2.178228 1.456137 0.632300 10 1 0 0.072331 2.882852 -0.864734 11 1 0 -1.076336 3.613563 0.339464 12 1 0 1.712663 2.377479 0.710121 13 1 0 0.362927 -1.090173 1.177403 14 1 0 1.492552 -0.081818 0.171711 15 1 0 -0.160588 0.443198 -1.429928 16 1 0 -1.453386 -0.526329 -0.598469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372236 0.000000 3 C 2.414385 1.380423 0.000000 4 C 3.318326 2.825411 2.266339 0.000000 5 C 2.842691 2.691585 2.833642 1.380892 0.000000 6 C 2.284576 2.825320 3.314172 2.410529 1.371887 7 H 1.072795 2.130723 3.383261 4.167509 3.408538 8 H 2.100123 1.075924 2.105531 3.271205 2.935372 9 H 3.302150 2.954162 3.290530 2.107376 1.075806 10 H 2.536259 3.269632 3.531854 2.686777 2.122422 11 H 2.669860 3.395585 4.165901 3.381336 2.131414 12 H 1.074031 2.123546 2.693007 3.543377 3.295956 13 H 3.379876 2.135019 1.072538 2.652160 3.399510 14 H 2.693885 2.126697 1.073995 2.556012 3.308636 15 H 3.546547 3.286603 2.544557 1.074005 2.125372 16 H 4.172733 3.402361 2.657203 1.072498 2.137161 6 7 8 9 10 6 C 0.000000 7 H 2.666851 0.000000 8 H 3.267903 2.436542 0.000000 9 H 2.101654 3.654214 2.791763 0.000000 10 H 1.073924 3.056056 3.961605 3.056410 0.000000 11 H 1.072853 2.612816 3.623055 2.440165 1.817545 12 H 2.552993 1.818534 3.056186 3.999245 2.329433 13 H 4.160928 4.259646 2.438145 3.638448 4.476572 14 H 3.560727 3.751701 3.057642 4.006504 3.446812 15 H 2.685675 4.488816 3.978498 3.057728 2.515076 16 H 3.378283 5.000332 3.633857 2.443431 3.744493 11 12 13 14 15 11 H 0.000000 12 H 3.073078 0.000000 13 H 4.989865 3.750300 0.000000 14 H 4.503685 2.527148 1.817759 0.000000 15 H 3.744404 3.439524 3.069767 2.360882 0.000000 16 H 4.261525 4.490922 2.602044 3.077226 1.817315 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 1.157504 1.194996 -0.191030 2 6 0 1.340154 -0.008665 0.442113 3 6 0 1.122871 -1.219133 -0.184883 4 6 0 -1.143331 -1.196120 -0.194442 5 6 0 -1.351324 0.014626 0.436189 6 6 0 -1.126990 1.214349 -0.190239 7 1 0 1.327891 2.118905 0.326898 8 1 0 1.377593 -0.006421 1.517382 9 1 0 -1.414092 0.013033 1.510161 10 1 0 -1.140031 1.269162 -1.262684 11 1 0 -1.284821 2.142094 0.324922 12 1 0 1.189302 1.247625 -1.263299 13 1 0 1.276177 -2.140398 0.342475 14 1 0 1.180487 -1.279497 -1.255631 15 1 0 -1.180126 -1.245591 -1.266676 16 1 0 -1.325686 -2.119232 0.320207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973733 3.6160418 2.3347098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1968324939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597909057 A.U. after 12 cycles Convg = 0.7023D-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 -0.007520258 -0.000046583 -0.003173003 2 6 0.011802781 -0.002127565 0.002946242 3 6 -0.011387369 0.004419829 -0.006564337 4 6 0.007597478 -0.001224214 0.011044198 5 6 -0.002591461 0.001726680 -0.010980005 6 6 0.003388204 -0.001794331 0.006059865 7 1 -0.000594207 -0.000129854 -0.000299720 8 1 0.002674487 -0.000674779 0.002212706 9 1 -0.002171545 0.000837727 -0.002474668 10 1 -0.001121840 0.000224906 -0.000693958 11 1 0.000156878 -0.000460785 0.000553700 12 1 0.000477177 -0.000289899 0.000922750 13 1 -0.000108182 0.000021269 0.000142113 14 1 0.000358779 -0.000362395 0.000537864 15 1 -0.000807120 -0.000146687 -0.000584118 16 1 -0.000153801 0.000026680 0.000350371 ------------------------------------------------------------------- Cartesian Forces: Max 0.011802781 RMS 0.004092814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005182908 RMS 0.001699650 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 --- -0.13440 0.00603 0.01508 0.01581 0.02020 Eigenvalues --- 0.02257 0.03879 0.05173 0.05306 0.05917 Eigenvalues --- 0.06279 0.06324 0.06500 0.06760 0.06958 Eigenvalues --- 0.07921 0.07991 0.08012 0.08096 0.08793 Eigenvalues --- 0.09104 0.09338 0.14666 0.15060 0.15293 Eigenvalues --- 0.15493 0.18653 0.27202 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36062 0.36369 0.37059 0.39307 0.40064 Eigenvalues --- 0.41472 0.471181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65290 -0.52538 -0.17182 -0.17081 0.16907 R1 D39 D3 D42 D4 1 0.16481 -0.14029 0.13018 -0.12403 0.12038 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05727 0.16481 -0.00377 -0.13440 2 R2 -0.54002 -0.52538 0.00018 0.00603 3 R3 0.00322 0.00037 -0.01211 0.01508 4 R4 0.00267 -0.00118 0.00173 0.01581 5 R5 -0.06184 -0.17081 0.00082 0.02020 6 R6 -0.00009 -0.00620 -0.00357 0.02257 7 R7 0.62994 0.65290 -0.00002 0.03879 8 R8 -0.00447 -0.00143 0.00013 0.05173 9 R9 -0.00371 0.00037 -0.00008 0.05306 10 R10 -0.06413 -0.17182 0.00004 0.05917 11 R11 -0.00371 0.00020 0.00028 0.06279 12 R12 -0.00447 -0.00126 0.00012 0.06324 13 R13 0.05549 0.16907 -0.00270 0.06500 14 R14 -0.00010 -0.00488 -0.00127 0.06760 15 R15 0.00266 -0.00101 0.00008 0.06958 16 R16 0.00323 0.00064 -0.00011 0.07921 17 A1 0.11500 0.09635 -0.00015 0.07991 18 A2 -0.03092 -0.02009 -0.00007 0.08012 19 A3 -0.01029 -0.02253 -0.00007 0.08096 20 A4 0.03419 0.01636 0.00019 0.08793 21 A5 -0.00867 0.00869 0.00005 0.09104 22 A6 -0.01184 -0.00322 0.00011 0.09338 23 A7 0.00019 0.01998 -0.00170 0.14666 24 A8 -0.01235 -0.00822 0.00375 0.15060 25 A9 0.00862 -0.00867 -0.00042 0.15293 26 A10 -0.08824 -0.10440 0.00394 0.15493 27 A11 0.02986 0.02235 0.00001 0.18653 28 A12 0.01736 0.01658 0.00294 0.27202 29 A13 -0.03759 0.01585 -0.00024 0.36028 30 A14 -0.02715 -0.01077 0.00000 0.36030 31 A15 0.01526 0.00234 -0.00004 0.36030 32 A16 -0.09791 -0.11275 -0.00031 0.36031 33 A17 -0.03288 -0.01654 0.00020 0.36057 34 A18 -0.02285 0.03033 0.00001 0.36058 35 A19 0.01859 0.02163 0.00001 0.36058 36 A20 0.02843 0.01799 -0.00014 0.36062 37 A21 0.01618 0.00189 0.00003 0.36369 38 A22 -0.00521 0.01412 -0.00081 0.37059 39 A23 0.01096 -0.00924 -0.00076 0.39307 40 A24 -0.00968 -0.00002 -0.00203 0.40064 41 A25 0.14007 0.10498 0.00084 0.41472 42 A26 -0.01776 0.00932 -0.00451 0.47118 43 A27 0.02664 0.01504 0.000001000.00000 44 A28 -0.01012 -0.02074 0.000001000.00000 45 A29 -0.03384 -0.02557 0.000001000.00000 46 A30 -0.01332 -0.00299 0.000001000.00000 47 D1 0.02700 0.05354 0.000001000.00000 48 D2 0.03881 0.04374 0.000001000.00000 49 D3 0.13400 0.13018 0.000001000.00000 50 D4 0.14580 0.12038 0.000001000.00000 51 D5 -0.02937 -0.00948 0.000001000.00000 52 D6 -0.01756 -0.01928 0.000001000.00000 53 D7 -0.00181 0.00254 0.000001000.00000 54 D8 -0.00314 0.01063 0.000001000.00000 55 D9 0.01119 0.01063 0.000001000.00000 56 D10 -0.01020 -0.00727 0.000001000.00000 57 D11 -0.01153 0.00081 0.000001000.00000 58 D12 0.00280 0.00081 0.000001000.00000 59 D13 -0.00027 -0.00739 0.000001000.00000 60 D14 -0.00159 0.00069 0.000001000.00000 61 D15 0.01273 0.00069 0.000001000.00000 62 D16 0.08482 0.05383 0.000001000.00000 63 D17 0.17818 0.09581 0.000001000.00000 64 D18 0.00447 -0.01710 0.000001000.00000 65 D19 0.06955 0.06367 0.000001000.00000 66 D20 0.16291 0.10566 0.000001000.00000 67 D21 -0.01080 -0.00726 0.000001000.00000 68 D22 -0.00344 -0.00374 0.000001000.00000 69 D23 -0.00467 -0.00052 0.000001000.00000 70 D24 0.00249 0.00184 0.000001000.00000 71 D25 -0.00769 -0.00541 0.000001000.00000 72 D26 -0.00892 -0.00219 0.000001000.00000 73 D27 -0.00176 0.00017 0.000001000.00000 74 D28 -0.00255 -0.00304 0.000001000.00000 75 D29 -0.00378 0.00018 0.000001000.00000 76 D30 0.00337 0.00254 0.000001000.00000 77 D31 -0.09676 -0.05303 0.000001000.00000 78 D32 -0.08064 -0.07080 0.000001000.00000 79 D33 -0.00481 0.02782 0.000001000.00000 80 D34 0.01132 0.01006 0.000001000.00000 81 D35 -0.17985 -0.08512 0.000001000.00000 82 D36 -0.16372 -0.10288 0.000001000.00000 83 D37 -0.02433 -0.06061 0.000001000.00000 84 D38 0.03596 0.00825 0.000001000.00000 85 D39 -0.13872 -0.14029 0.000001000.00000 86 D40 -0.03702 -0.04435 0.000001000.00000 87 D41 0.02327 0.02451 0.000001000.00000 88 D42 -0.15141 -0.12403 0.000001000.00000 RFO step: Lambda0=1.054581718D-04 Lambda=-7.49078123D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.05329084 RMS(Int)= 0.00207839 Iteration 2 RMS(Cart)= 0.00296662 RMS(Int)= 0.00049318 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00049315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59315 -0.00187 0.00000 0.00926 0.00938 2.60253 R2 4.31722 -0.00023 0.00000 -0.20556 -0.20568 4.11155 R3 2.02729 -0.00019 0.00000 -0.00012 -0.00012 2.02717 R4 2.02962 -0.00031 0.00000 -0.00108 -0.00108 2.02854 R5 2.60862 -0.00183 0.00000 -0.00576 -0.00565 2.60297 R6 2.03320 -0.00014 0.00000 0.00155 0.00155 2.03475 R7 4.28276 -0.00518 0.00000 -0.16132 -0.16120 4.12156 R8 2.02680 0.00005 0.00000 0.00039 0.00039 2.02720 R9 2.02956 -0.00011 0.00000 -0.00073 -0.00073 2.02882 R10 2.60951 -0.00175 0.00000 -0.00624 -0.00629 2.60321 R11 2.02958 -0.00012 0.00000 -0.00067 -0.00067 2.02891 R12 2.02673 0.00007 0.00000 0.00042 0.00042 2.02714 R13 2.59249 -0.00102 0.00000 0.01040 0.01023 2.60272 R14 2.03298 -0.00009 0.00000 0.00154 0.00154 2.03452 R15 2.02942 -0.00027 0.00000 -0.00093 -0.00093 2.02849 R16 2.02740 -0.00021 0.00000 -0.00013 -0.00013 2.02727 A1 1.71163 0.00238 0.00000 0.06696 0.06669 1.77832 A2 2.10775 -0.00041 0.00000 -0.00654 -0.00878 2.09898 A3 2.09402 -0.00023 0.00000 -0.01136 -0.01127 2.08276 A4 1.72274 0.00114 0.00000 0.02710 0.02687 1.74960 A5 1.60034 -0.00267 0.00000 -0.03469 -0.03423 1.56610 A6 2.02093 0.00028 0.00000 -0.00528 -0.00542 2.01551 A7 2.13962 -0.00036 0.00000 -0.01775 -0.01839 2.12123 A8 2.05321 -0.00009 0.00000 0.00059 0.00045 2.05366 A9 2.05018 -0.00012 0.00000 0.00476 0.00450 2.05468 A10 1.72178 0.00288 0.00000 0.05367 0.05356 1.77533 A11 2.10293 -0.00068 0.00000 -0.00333 -0.00414 2.09880 A12 2.08710 -0.00004 0.00000 -0.00293 -0.00256 2.08454 A13 1.72513 0.00103 0.00000 0.01099 0.01058 1.73572 A14 1.62083 -0.00278 0.00000 -0.03895 -0.03870 1.58212 A15 2.02001 0.00020 0.00000 -0.00533 -0.00538 2.01463 A16 1.72905 0.00284 0.00000 0.05198 0.05164 1.78069 A17 1.60881 -0.00235 0.00000 -0.03248 -0.03233 1.57648 A18 1.73073 0.00068 0.00000 0.00530 0.00522 1.73595 A19 2.08421 -0.00014 0.00000 -0.00236 -0.00184 2.08237 A20 2.10587 -0.00059 0.00000 -0.00391 -0.00470 2.10117 A21 2.01928 0.00020 0.00000 -0.00500 -0.00513 2.01414 A22 2.13364 -0.00019 0.00000 -0.01433 -0.01445 2.11919 A23 2.05262 -0.00020 0.00000 0.00440 0.00399 2.05661 A24 2.05632 -0.00014 0.00000 -0.00131 -0.00164 2.05468 A25 1.72771 0.00139 0.00000 0.05463 0.05400 1.78171 A26 1.58303 -0.00197 0.00000 -0.02466 -0.02418 1.55885 A27 1.72602 0.00135 0.00000 0.02917 0.02928 1.75530 A28 2.09282 -0.00025 0.00000 -0.01059 -0.01056 2.08226 A29 2.10937 -0.00032 0.00000 -0.00754 -0.00952 2.09985 A30 2.01927 0.00024 0.00000 -0.00501 -0.00523 2.01404 D1 1.29717 -0.00493 0.00000 -0.10751 -0.10758 1.18959 D2 -1.53580 -0.00279 0.00000 -0.06216 -0.06234 -1.59815 D3 3.13338 -0.00212 0.00000 -0.03301 -0.03321 3.10017 D4 0.30041 0.00001 0.00000 0.01235 0.01203 0.31244 D5 -0.39011 -0.00317 0.00000 -0.10442 -0.10415 -0.49427 D6 3.06010 -0.00103 0.00000 -0.05906 -0.05892 3.00119 D7 -0.00431 -0.00001 0.00000 0.00064 0.00102 -0.00329 D8 -2.10659 0.00047 0.00000 0.01027 0.01118 -2.09541 D9 2.14929 0.00045 0.00000 0.01717 0.01867 2.16796 D10 -2.15074 -0.00054 0.00000 -0.01817 -0.01944 -2.17018 D11 2.03016 -0.00006 0.00000 -0.00855 -0.00927 2.02089 D12 0.00286 -0.00007 0.00000 -0.00165 -0.00178 0.00107 D13 2.10061 -0.00045 0.00000 -0.00932 -0.00992 2.09069 D14 -0.00167 0.00003 0.00000 0.00031 0.00025 -0.00142 D15 -2.02898 0.00001 0.00000 0.00720 0.00774 -2.02124 D16 -1.29732 0.00450 0.00000 0.11224 0.11204 -1.18528 D17 -3.14153 0.00159 0.00000 0.06497 0.06490 -3.07663 D18 0.41851 0.00294 0.00000 0.09779 0.09771 0.51622 D19 1.53615 0.00237 0.00000 0.06627 0.06610 1.60225 D20 -0.30806 -0.00054 0.00000 0.01901 0.01896 -0.28910 D21 -3.03120 0.00082 0.00000 0.05183 0.05177 -2.97943 D22 -0.00490 0.00011 0.00000 0.00287 0.00250 -0.00240 D23 2.09389 -0.00014 0.00000 0.00087 0.00014 2.09403 D24 -2.15659 -0.00032 0.00000 -0.01005 -0.01080 -2.16739 D25 2.13997 0.00050 0.00000 0.01769 0.01815 2.15813 D26 -2.04442 0.00025 0.00000 0.01569 0.01579 -2.02863 D27 -0.01172 0.00007 0.00000 0.00477 0.00485 -0.00687 D28 -2.10809 0.00029 0.00000 0.00597 0.00634 -2.10175 D29 -0.00930 0.00005 0.00000 0.00396 0.00397 -0.00532 D30 2.02340 -0.00013 0.00000 -0.00695 -0.00696 2.01644 D31 1.28332 -0.00400 0.00000 -0.10131 -0.10139 1.18193 D32 -1.54919 -0.00202 0.00000 -0.05963 -0.05956 -1.60875 D33 -0.42204 -0.00288 0.00000 -0.09338 -0.09343 -0.51546 D34 3.02864 -0.00091 0.00000 -0.05169 -0.05159 2.97704 D35 3.14007 -0.00148 0.00000 -0.06167 -0.06183 3.07823 D36 0.30756 0.00049 0.00000 -0.01998 -0.02000 0.28756 D37 -1.27740 0.00459 0.00000 0.09755 0.09770 -1.17970 D38 0.39888 0.00304 0.00000 0.09878 0.09856 0.49745 D39 -3.12873 0.00213 0.00000 0.02826 0.02866 -3.10007 D40 1.55448 0.00260 0.00000 0.05673 0.05686 1.61134 D41 -3.05241 0.00105 0.00000 0.05796 0.05772 -2.99469 D42 -0.29684 0.00014 0.00000 -0.01256 -0.01218 -0.30902 Item Value Threshold Converged? Maximum Force 0.005183 0.000015 NO RMS Force 0.001700 0.000010 NO Maximum Displacement 0.178197 0.000060 NO RMS Displacement 0.053379 0.000040 NO Predicted change in Energy=-4.362932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882650 2.238431 1.399917 2 6 0 0.541576 0.953050 1.757880 3 6 0 0.668155 -0.097920 0.876541 4 6 0 -0.859466 0.379901 -0.605002 5 6 0 -1.384875 1.552211 -0.107699 6 6 0 -0.645060 2.713476 -0.074621 7 1 0 0.740207 3.047556 2.089689 8 1 0 -0.123090 0.827040 2.595564 9 1 0 -2.238774 1.483589 0.544424 10 1 0 0.126132 2.866124 -0.805519 11 1 0 -1.058633 3.607002 0.351328 12 1 0 1.641283 2.393520 0.656458 13 1 0 0.340826 -1.080412 1.156450 14 1 0 1.429555 -0.063643 0.120415 15 1 0 -0.110039 0.423755 -1.372571 16 1 0 -1.429472 -0.528161 -0.569760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377198 0.000000 3 C 2.403844 1.377432 0.000000 4 C 3.241729 2.806177 2.181034 0.000000 5 C 2.808109 2.747834 2.811866 1.377561 0.000000 6 C 2.175736 2.804508 3.245488 2.402675 1.377301 7 H 1.072734 2.129908 3.372083 4.115423 3.403020 8 H 2.105494 1.076741 2.106338 3.314485 3.070115 9 H 3.323393 3.079657 3.325915 2.107557 1.076623 10 H 2.414594 3.225439 3.450894 2.681961 2.120487 11 H 2.596364 3.403310 4.121176 3.371708 2.130565 12 H 1.073457 2.120718 2.683783 3.449593 3.232549 13 H 3.371582 2.130020 1.072746 2.583782 3.392170 14 H 2.689940 2.122136 1.073606 2.441839 3.253311 15 H 3.459071 3.241061 2.436439 1.073650 2.120971 16 H 4.108476 3.390712 2.583977 1.072719 2.131534 6 7 8 9 10 6 C 0.000000 7 H 2.591296 0.000000 8 H 3.310737 2.435545 0.000000 9 H 2.106125 3.702454 3.018998 0.000000 10 H 1.073429 2.965170 3.973328 3.053937 0.000000 11 H 1.072784 2.563338 3.693240 2.436986 1.814074 12 H 2.421614 1.814898 3.054014 3.986900 2.157872 13 H 4.108660 4.250948 2.434059 3.688226 4.412546 14 H 3.471952 3.746038 3.054568 4.003791 3.337633 15 H 2.685841 4.426567 3.988596 3.054444 2.518430 16 H 3.371747 4.956403 3.682728 2.437932 3.741211 11 12 13 14 15 11 H 0.000000 12 H 2.975767 0.000000 13 H 4.957676 3.742911 0.000000 14 H 4.440499 2.523851 1.814529 0.000000 15 H 3.742288 3.326268 2.976868 2.199298 0.000000 16 H 4.252705 4.412411 2.533523 2.977609 1.814264 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 1.079605 1.209092 -0.183693 2 6 0 1.371868 0.010341 0.428070 3 6 0 1.100798 -1.194658 -0.181696 4 6 0 -1.080189 -1.208364 -0.185774 5 6 0 -1.375892 -0.009628 0.425183 6 6 0 -1.096080 1.194256 -0.182538 7 1 0 1.264359 2.135057 0.325436 8 1 0 1.500948 0.012973 1.497043 9 1 0 -1.517952 -0.010899 1.492391 10 1 0 -1.084213 1.251514 -1.254373 11 1 0 -1.298918 2.117201 0.325295 12 1 0 1.073618 1.264708 -1.255692 13 1 0 1.281737 -2.115839 0.337410 14 1 0 1.115364 -1.258796 -1.253286 15 1 0 -1.083914 -1.266914 -1.257821 16 1 0 -1.251687 -2.135241 0.326292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447598 3.7314152 2.3827088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8423578299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601819379 A.U. after 12 cycles Convg = 0.8239D-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 -0.004631304 0.002307189 -0.002180765 2 6 0.004663717 -0.001220937 0.001319883 3 6 -0.005413496 0.000133802 -0.002578730 4 6 0.002654093 -0.002348636 0.004529176 5 6 -0.001472092 0.000546275 -0.004590390 6 6 0.003113795 0.000115244 0.004420893 7 1 0.000327574 0.000328815 0.000261329 8 1 0.001856845 -0.000347657 0.000627550 9 1 -0.000603066 0.000330146 -0.001664313 10 1 -0.002515479 0.001096524 -0.002319821 11 1 -0.000119054 0.000359900 0.000018841 12 1 0.002372094 -0.000393880 0.002471430 13 1 0.000945163 -0.000526713 0.000608067 14 1 0.001275972 -0.000625247 0.001406340 15 1 -0.001621468 0.000168704 -0.001408746 16 1 -0.000833294 0.000076471 -0.000920743 ------------------------------------------------------------------- Cartesian Forces: Max 0.005413496 RMS 0.002153054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002800880 RMS 0.000924941 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 --- -0.13439 0.00599 0.01473 0.01579 0.02046 Eigenvalues --- 0.02318 0.04026 0.05052 0.05207 0.06011 Eigenvalues --- 0.06217 0.06347 0.06535 0.06645 0.07077 Eigenvalues --- 0.07915 0.08161 0.08173 0.08266 0.08722 Eigenvalues --- 0.09488 0.09765 0.14951 0.15066 0.15441 Eigenvalues --- 0.15601 0.19032 0.27164 0.36028 0.36030 Eigenvalues --- 0.36030 0.36031 0.36057 0.36058 0.36058 Eigenvalues --- 0.36065 0.36369 0.37081 0.39286 0.40034 Eigenvalues --- 0.41471 0.471751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.65260 -0.53187 -0.17090 -0.16983 0.16881 R1 D39 D3 D42 D4 1 0.16459 -0.13656 0.12656 -0.12188 0.11817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05788 0.16459 0.00011 -0.13439 2 R2 -0.54471 -0.53187 0.00013 0.00599 3 R3 0.00333 0.00045 -0.00062 0.01473 4 R4 0.00272 -0.00120 -0.00446 0.01579 5 R5 -0.06073 -0.16983 0.00033 0.02046 6 R6 -0.00001 -0.00626 -0.00133 0.02318 7 R7 0.62862 0.65260 -0.00006 0.04026 8 R8 -0.00430 -0.00135 -0.00075 0.05052 9 R9 -0.00361 0.00035 0.00008 0.05207 10 R10 -0.06325 -0.17090 0.00009 0.06011 11 R11 -0.00361 0.00017 -0.00002 0.06217 12 R12 -0.00430 -0.00119 0.00005 0.06347 13 R13 0.05593 0.16881 0.00042 0.06535 14 R14 -0.00002 -0.00493 -0.00007 0.06645 15 R15 0.00272 -0.00102 0.00317 0.07077 16 R16 0.00334 0.00071 -0.00021 0.07915 17 A1 0.11391 0.09495 0.00029 0.08161 18 A2 -0.03864 -0.02452 -0.00177 0.08173 19 A3 -0.01270 -0.02478 0.00003 0.08266 20 A4 0.03677 0.01833 0.00014 0.08722 21 A5 -0.00574 0.00965 0.00065 0.09488 22 A6 -0.01353 -0.00579 0.00244 0.09765 23 A7 0.00000 0.01883 0.00056 0.14951 24 A8 -0.01159 -0.00724 -0.00051 0.15066 25 A9 0.00785 -0.00836 -0.00114 0.15441 26 A10 -0.08914 -0.10170 -0.00059 0.15601 27 A11 0.03358 0.02453 0.00034 0.19032 28 A12 0.01778 0.01641 0.00473 0.27164 29 A13 -0.03634 0.01470 -0.00013 0.36028 30 A14 -0.02529 -0.01090 -0.00002 0.36030 31 A15 0.01505 0.00287 -0.00002 0.36030 32 A16 -0.09944 -0.11031 -0.00005 0.36031 33 A17 -0.03056 -0.01644 0.00010 0.36057 34 A18 -0.02144 0.02923 0.00003 0.36058 35 A19 0.01951 0.02196 -0.00002 0.36058 36 A20 0.03133 0.01955 0.00068 0.36065 37 A21 0.01623 0.00249 0.00002 0.36369 38 A22 -0.00568 0.01310 -0.00226 0.37081 39 A23 0.01040 -0.00872 -0.00012 0.39286 40 A24 -0.00883 0.00077 0.00045 0.40034 41 A25 0.13898 0.10344 0.00035 0.41471 42 A26 -0.01433 0.01059 0.00141 0.47175 43 A27 0.02925 0.01700 0.000001000.00000 44 A28 -0.01270 -0.02317 0.000001000.00000 45 A29 -0.04187 -0.03011 0.000001000.00000 46 A30 -0.01528 -0.00570 0.000001000.00000 47 D1 0.02733 0.04863 0.000001000.00000 48 D2 0.03773 0.04024 0.000001000.00000 49 D3 0.13510 0.12656 0.000001000.00000 50 D4 0.14551 0.11817 0.000001000.00000 51 D5 -0.02955 -0.01189 0.000001000.00000 52 D6 -0.01914 -0.02028 0.000001000.00000 53 D7 -0.00171 0.00284 0.000001000.00000 54 D8 -0.00038 0.01284 0.000001000.00000 55 D9 0.01585 0.01521 0.000001000.00000 56 D10 -0.01484 -0.01179 0.000001000.00000 57 D11 -0.01351 -0.00180 0.000001000.00000 58 D12 0.00272 0.00058 0.000001000.00000 59 D13 -0.00294 -0.00931 0.000001000.00000 60 D14 -0.00161 0.00068 0.000001000.00000 61 D15 0.01462 0.00306 0.000001000.00000 62 D16 0.08246 0.05439 0.000001000.00000 63 D17 0.17419 0.09571 0.000001000.00000 64 D18 0.00443 -0.01451 0.000001000.00000 65 D19 0.06828 0.06301 0.000001000.00000 66 D20 0.16001 0.10434 0.000001000.00000 67 D21 -0.00976 -0.00589 0.000001000.00000 68 D22 -0.00309 -0.00351 0.000001000.00000 69 D23 -0.00355 0.00066 0.000001000.00000 70 D24 0.00535 0.00265 0.000001000.00000 71 D25 -0.01029 -0.00630 0.000001000.00000 72 D26 -0.01076 -0.00212 0.000001000.00000 73 D27 -0.00186 -0.00013 0.000001000.00000 74 D28 -0.00319 -0.00407 0.000001000.00000 75 D29 -0.00366 0.00010 0.000001000.00000 76 D30 0.00524 0.00209 0.000001000.00000 77 D31 -0.09406 -0.05355 0.000001000.00000 78 D32 -0.07918 -0.07009 0.000001000.00000 79 D33 -0.00454 0.02502 0.000001000.00000 80 D34 0.01034 0.00848 0.000001000.00000 81 D35 -0.17596 -0.08542 0.000001000.00000 82 D36 -0.16108 -0.10196 0.000001000.00000 83 D37 -0.02519 -0.05634 0.000001000.00000 84 D38 0.03604 0.01053 0.000001000.00000 85 D39 -0.14031 -0.13656 0.000001000.00000 86 D40 -0.03635 -0.04165 0.000001000.00000 87 D41 0.02488 0.02521 0.000001000.00000 88 D42 -0.15147 -0.12188 0.000001000.00000 RFO step: Lambda0=8.928431758D-08 Lambda=-1.61656655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01902193 RMS(Int)= 0.00048011 Iteration 2 RMS(Cart)= 0.00058330 RMS(Int)= 0.00028659 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60253 0.00175 0.00000 0.01039 0.01041 2.61294 R2 4.11155 0.00137 0.00000 -0.07879 -0.07881 4.03274 R3 2.02717 0.00037 0.00000 0.00168 0.00168 2.02885 R4 2.02854 -0.00009 0.00000 -0.00030 -0.00030 2.02824 R5 2.60297 0.00120 0.00000 0.00764 0.00767 2.61063 R6 2.03475 -0.00062 0.00000 0.00001 0.00001 2.03476 R7 4.12156 0.00100 0.00000 -0.07260 -0.07258 4.04897 R8 2.02720 0.00035 0.00000 0.00154 0.00154 2.02873 R9 2.02882 -0.00011 0.00000 -0.00050 -0.00050 2.02832 R10 2.60321 0.00113 0.00000 0.00700 0.00698 2.61020 R11 2.02891 -0.00012 0.00000 -0.00052 -0.00052 2.02839 R12 2.02714 0.00035 0.00000 0.00151 0.00151 2.02866 R13 2.60272 0.00193 0.00000 0.00980 0.00978 2.61250 R14 2.03452 -0.00055 0.00000 0.00007 0.00007 2.03459 R15 2.02849 -0.00007 0.00000 -0.00021 -0.00021 2.02828 R16 2.02727 0.00035 0.00000 0.00161 0.00161 2.02888 A1 1.77832 0.00014 0.00000 0.02530 0.02511 1.80343 A2 2.09898 -0.00005 0.00000 -0.00549 -0.00627 2.09271 A3 2.08276 -0.00056 0.00000 -0.01193 -0.01289 2.06986 A4 1.74960 0.00071 0.00000 0.01681 0.01692 1.76653 A5 1.56610 0.00126 0.00000 0.02599 0.02621 1.59231 A6 2.01551 -0.00031 0.00000 -0.01274 -0.01358 2.00193 A7 2.12123 0.00153 0.00000 -0.00227 -0.00248 2.11875 A8 2.05366 -0.00065 0.00000 -0.00029 -0.00024 2.05342 A9 2.05468 -0.00102 0.00000 -0.00150 -0.00144 2.05324 A10 1.77533 0.00047 0.00000 0.02429 0.02411 1.79945 A11 2.09880 -0.00028 0.00000 -0.00390 -0.00455 2.09425 A12 2.08454 -0.00037 0.00000 -0.00877 -0.00920 2.07535 A13 1.73572 0.00103 0.00000 0.01940 0.01944 1.75516 A14 1.58212 0.00040 0.00000 0.00713 0.00727 1.58940 A15 2.01463 -0.00017 0.00000 -0.01002 -0.01042 2.00421 A16 1.78069 0.00009 0.00000 0.02024 0.02003 1.80071 A17 1.57648 0.00069 0.00000 0.01170 0.01180 1.58827 A18 1.73595 0.00114 0.00000 0.01804 0.01819 1.75414 A19 2.08237 -0.00033 0.00000 -0.00683 -0.00723 2.07515 A20 2.10117 -0.00031 0.00000 -0.00598 -0.00654 2.09462 A21 2.01414 -0.00018 0.00000 -0.00931 -0.00975 2.00440 A22 2.11919 0.00159 0.00000 0.00004 -0.00005 2.11915 A23 2.05661 -0.00109 0.00000 -0.00235 -0.00236 2.05424 A24 2.05468 -0.00063 0.00000 -0.00212 -0.00214 2.05254 A25 1.78171 0.00017 0.00000 0.02122 0.02100 1.80270 A26 1.55885 0.00153 0.00000 0.03204 0.03221 1.59105 A27 1.75530 0.00041 0.00000 0.01381 0.01402 1.76932 A28 2.08226 -0.00064 0.00000 -0.01082 -0.01176 2.07051 A29 2.09985 -0.00002 0.00000 -0.00720 -0.00785 2.09200 A30 2.01404 -0.00026 0.00000 -0.01158 -0.01244 2.00160 D1 1.18959 -0.00137 0.00000 -0.04945 -0.04956 1.14003 D2 -1.59815 -0.00072 0.00000 -0.03626 -0.03633 -1.63448 D3 3.10017 -0.00042 0.00000 -0.01350 -0.01376 3.08641 D4 0.31244 0.00023 0.00000 -0.00031 -0.00053 0.31191 D5 -0.49427 -0.00279 0.00000 -0.09174 -0.09145 -0.58572 D6 3.00119 -0.00214 0.00000 -0.07855 -0.07822 2.92297 D7 -0.00329 -0.00001 0.00000 0.00280 0.00290 -0.00039 D8 -2.09541 0.00027 0.00000 0.00392 0.00381 -2.09160 D9 2.16796 0.00020 0.00000 0.00822 0.00819 2.17615 D10 -2.17018 -0.00027 0.00000 -0.00673 -0.00664 -2.17682 D11 2.02089 0.00000 0.00000 -0.00561 -0.00573 2.01516 D12 0.00107 -0.00007 0.00000 -0.00130 -0.00136 -0.00028 D13 2.09069 -0.00026 0.00000 -0.00029 -0.00007 2.09063 D14 -0.00142 0.00001 0.00000 0.00084 0.00084 -0.00058 D15 -2.02124 -0.00006 0.00000 0.00514 0.00522 -2.01602 D16 -1.18528 0.00121 0.00000 0.04714 0.04724 -1.13804 D17 -3.07663 -0.00026 0.00000 0.00831 0.00848 -3.06815 D18 0.51622 0.00186 0.00000 0.06757 0.06743 0.58365 D19 1.60225 0.00064 0.00000 0.03418 0.03425 1.63649 D20 -0.28910 -0.00083 0.00000 -0.00465 -0.00452 -0.29361 D21 -2.97943 0.00129 0.00000 0.05461 0.05444 -2.92499 D22 -0.00240 -0.00003 0.00000 0.00274 0.00265 0.00025 D23 2.09403 -0.00019 0.00000 0.00125 0.00116 2.09519 D24 -2.16739 -0.00015 0.00000 -0.00446 -0.00464 -2.17204 D25 2.15813 0.00019 0.00000 0.01378 0.01393 2.17205 D26 -2.02863 0.00003 0.00000 0.01230 0.01244 -2.01620 D27 -0.00687 0.00008 0.00000 0.00659 0.00664 -0.00023 D28 -2.10175 0.00019 0.00000 0.00675 0.00674 -2.09501 D29 -0.00532 0.00003 0.00000 0.00526 0.00525 -0.00007 D30 2.01644 0.00007 0.00000 -0.00045 -0.00055 2.01589 D31 1.18193 -0.00109 0.00000 -0.04395 -0.04406 1.13787 D32 -1.60875 -0.00053 0.00000 -0.02926 -0.02931 -1.63805 D33 -0.51546 -0.00186 0.00000 -0.06782 -0.06772 -0.58318 D34 2.97704 -0.00130 0.00000 -0.05314 -0.05297 2.92408 D35 3.07823 0.00024 0.00000 -0.01023 -0.01045 3.06778 D36 0.28756 0.00081 0.00000 0.00445 0.00430 0.29186 D37 -1.17970 0.00107 0.00000 0.04063 0.04077 -1.13893 D38 0.49745 0.00280 0.00000 0.08790 0.08765 0.58510 D39 -3.10007 0.00045 0.00000 0.01183 0.01213 -3.08795 D40 1.61134 0.00042 0.00000 0.02592 0.02599 1.63733 D41 -2.99469 0.00215 0.00000 0.07319 0.07287 -2.92182 D42 -0.30902 -0.00020 0.00000 -0.00289 -0.00265 -0.31168 Item Value Threshold Converged? Maximum Force 0.002801 0.000015 NO RMS Force 0.000925 0.000010 NO Maximum Displacement 0.090045 0.000060 NO RMS Displacement 0.019066 0.000040 NO Predicted change in Energy=-8.582871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863812 2.246270 1.390596 2 6 0 0.555003 0.950497 1.761389 3 6 0 0.650706 -0.096663 0.865394 4 6 0 -0.849755 0.371429 -0.590747 5 6 0 -1.384811 1.555425 -0.121986 6 6 0 -0.630582 2.712366 -0.059796 7 1 0 0.732497 3.049179 2.091137 8 1 0 -0.075440 0.814208 2.623567 9 1 0 -2.260417 1.496632 0.501756 10 1 0 0.118575 2.878873 -0.810163 11 1 0 -1.056437 3.606501 0.354766 12 1 0 1.644304 2.402377 0.670571 13 1 0 0.341228 -1.082423 1.156990 14 1 0 1.416928 -0.068480 0.114283 15 1 0 -0.110598 0.408148 -1.368200 16 1 0 -1.434039 -0.528819 -0.566064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382707 0.000000 3 C 2.410515 1.381488 0.000000 4 C 3.221344 2.800216 2.142625 0.000000 5 C 2.796690 2.770545 2.801365 1.381256 0.000000 6 C 2.134033 2.797591 3.223092 2.410380 1.382477 7 H 1.073622 2.131831 3.377196 4.106868 3.407669 8 H 2.110263 1.076746 2.109062 3.335780 3.130802 9 H 3.333586 3.132336 3.338481 2.109410 1.076659 10 H 2.408091 3.243761 3.456077 2.696866 2.117846 11 H 2.571095 3.410233 4.109562 3.376744 2.131205 12 H 1.073300 2.117644 2.696366 3.454852 3.243611 13 H 3.377553 2.131610 1.073558 2.566459 3.401946 14 H 2.700552 2.119950 1.073340 2.414217 3.246943 15 H 3.455303 3.245226 2.413164 1.073376 2.119650 16 H 4.099970 3.400250 2.565540 1.073519 2.131596 6 7 8 9 10 6 C 0.000000 7 H 2.568646 0.000000 8 H 3.333411 2.435434 0.000000 9 H 2.109434 3.727474 3.121203 0.000000 10 H 1.073318 2.970428 4.011357 3.048167 0.000000 11 H 1.073634 2.554579 3.729171 2.433664 1.807527 12 H 2.409281 1.807693 3.048605 4.011946 2.178868 13 H 4.101879 4.253923 2.433448 3.721480 4.428445 14 H 3.457703 3.754491 3.050050 4.015293 3.350703 15 H 2.700319 4.433155 4.012521 3.050123 2.543306 16 H 3.377444 4.955468 3.717965 2.434254 3.752674 11 12 13 14 15 11 H 0.000000 12 H 2.973827 0.000000 13 H 4.958129 3.752125 0.000000 14 H 4.436311 2.542890 1.808991 0.000000 15 H 3.754022 3.348613 2.966906 2.181345 0.000000 16 H 4.253396 4.426891 2.535147 2.966951 1.809095 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 1.060662 1.210590 -0.179113 2 6 0 1.385194 0.006740 0.418634 3 6 0 1.077795 -1.199864 -0.179798 4 6 0 -1.064806 -1.210039 -0.179830 5 6 0 -1.385318 -0.006825 0.418014 6 6 0 -1.073347 1.200326 -0.179232 7 1 0 1.264999 2.133344 0.330237 8 1 0 1.559400 0.007323 1.481195 9 1 0 -1.561770 -0.007035 1.480115 10 1 0 -1.095340 1.265055 -1.250371 11 1 0 -1.289548 2.120410 0.330074 12 1 0 1.083506 1.274911 -1.250240 13 1 0 1.278963 -2.120554 0.334390 14 1 0 1.098095 -1.267937 -1.250786 15 1 0 -1.083225 -1.278222 -1.250879 16 1 0 -1.256154 -2.132853 0.334216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372409 3.7697859 2.3880613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0002501132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602741112 A.U. after 11 cycles Convg = 0.8715D-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 -0.001419431 -0.000117180 -0.000466916 2 6 0.001708807 -0.001576306 -0.000316569 3 6 -0.000790463 0.001355751 0.001825235 4 6 -0.001174971 0.001275074 0.001216487 5 6 -0.000356751 -0.000957961 -0.002168717 6 6 0.000595840 -0.000610013 0.001151028 7 1 -0.000245062 -0.000073757 0.000283010 8 1 0.000287736 0.000048067 -0.000334531 9 1 0.000298878 -0.000109284 -0.000234507 10 1 -0.000059462 0.000516727 -0.000955491 11 1 -0.000185063 -0.000053872 0.000360224 12 1 0.001041167 0.000221544 0.000103631 13 1 0.000299551 -0.000056016 0.000571316 14 1 0.000709225 -0.000152253 0.000010679 15 1 -0.000096787 0.000068176 -0.000729790 16 1 -0.000613214 0.000221303 -0.000315091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168717 RMS 0.000801587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002113948 RMS 0.000466640 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 --- -0.13468 0.00601 0.01427 0.01650 0.02052 Eigenvalues --- 0.02297 0.04120 0.04884 0.05277 0.05884 Eigenvalues --- 0.06297 0.06451 0.06611 0.06631 0.06987 Eigenvalues --- 0.07877 0.08133 0.08191 0.08290 0.08707 Eigenvalues --- 0.09662 0.09958 0.14918 0.14994 0.15545 Eigenvalues --- 0.15894 0.19211 0.27025 0.36029 0.36030 Eigenvalues --- 0.36030 0.36033 0.36058 0.36058 0.36058 Eigenvalues --- 0.36064 0.36369 0.37068 0.39263 0.40029 Eigenvalues --- 0.41505 0.471951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R13 R5 1 0.64158 -0.54697 -0.17007 0.16944 -0.16903 R1 D39 D3 D42 D4 1 0.16519 -0.13171 0.12140 -0.11979 0.11542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05809 0.16519 0.00187 -0.13468 2 R2 -0.54741 -0.54697 0.00002 0.00601 3 R3 0.00341 0.00067 -0.00007 0.01427 4 R4 0.00273 -0.00094 -0.00074 0.01650 5 R5 -0.06001 -0.16903 -0.00006 0.02052 6 R6 -0.00001 -0.00626 -0.00045 0.02297 7 R7 0.62792 0.64158 -0.00004 0.04120 8 R8 -0.00422 -0.00116 0.00073 0.04884 9 R9 -0.00361 0.00049 0.00004 0.05277 10 R10 -0.06253 -0.17007 -0.00092 0.05884 11 R11 -0.00361 0.00030 0.00001 0.06297 12 R12 -0.00422 -0.00098 0.00014 0.06451 13 R13 0.05602 0.16944 0.00066 0.06611 14 R14 -0.00002 -0.00492 0.00019 0.06631 15 R15 0.00273 -0.00076 0.00104 0.06987 16 R16 0.00342 0.00093 -0.00005 0.07877 17 A1 0.11360 0.09787 0.00065 0.08133 18 A2 -0.04335 -0.02900 0.00012 0.08191 19 A3 -0.01760 -0.02987 0.00004 0.08290 20 A4 0.03867 0.02162 0.00010 0.08707 21 A5 -0.00361 0.01373 0.00001 0.09662 22 A6 -0.01679 -0.01082 0.00052 0.09958 23 A7 -0.00028 0.01739 0.00019 0.14918 24 A8 -0.01099 -0.00658 -0.00020 0.14994 25 A9 0.00740 -0.00823 0.00087 0.15545 26 A10 -0.08900 -0.09706 -0.00011 0.15894 27 A11 0.03733 0.02614 0.00025 0.19211 28 A12 0.02021 0.01688 0.00137 0.27025 29 A13 -0.03618 0.01673 0.00046 0.36029 30 A14 -0.02457 -0.00977 -0.00005 0.36030 31 A15 0.01687 0.00248 -0.00009 0.36030 32 A16 -0.09945 -0.10606 0.00116 0.36033 33 A17 -0.02959 -0.01461 -0.00015 0.36058 34 A18 -0.02143 0.03093 0.00001 0.36058 35 A19 0.02245 0.02313 -0.00001 0.36058 36 A20 0.03444 0.02039 0.00013 0.36064 37 A21 0.01803 0.00210 0.00003 0.36369 38 A22 -0.00569 0.01245 -0.00078 0.37068 39 A23 0.00982 -0.00886 -0.00033 0.39263 40 A24 -0.00844 0.00093 -0.00144 0.40029 41 A25 0.13897 0.10590 0.00031 0.41505 42 A26 -0.01203 0.01558 -0.00199 0.47195 43 A27 0.03111 0.01995 0.000001000.00000 44 A28 -0.01839 -0.02847 0.000001000.00000 45 A29 -0.04657 -0.03476 0.000001000.00000 46 A30 -0.01842 -0.01064 0.000001000.00000 47 D1 0.02542 0.03869 0.000001000.00000 48 D2 0.03581 0.03271 0.000001000.00000 49 D3 0.13372 0.12140 0.000001000.00000 50 D4 0.14411 0.11542 0.000001000.00000 51 D5 -0.03145 -0.02548 0.000001000.00000 52 D6 -0.02106 -0.03145 0.000001000.00000 53 D7 -0.00125 0.00372 0.000001000.00000 54 D8 -0.00078 0.01209 0.000001000.00000 55 D9 0.01726 0.01703 0.000001000.00000 56 D10 -0.01585 -0.01310 0.000001000.00000 57 D11 -0.01537 -0.00473 0.000001000.00000 58 D12 0.00267 0.00021 0.000001000.00000 59 D13 -0.00236 -0.00772 0.000001000.00000 60 D14 -0.00188 0.00065 0.000001000.00000 61 D15 0.01615 0.00559 0.000001000.00000 62 D16 0.08195 0.06078 0.000001000.00000 63 D17 0.17227 0.09612 0.000001000.00000 64 D18 0.00640 -0.00306 0.000001000.00000 65 D19 0.06786 0.06709 0.000001000.00000 66 D20 0.15818 0.10242 0.000001000.00000 67 D21 -0.00769 0.00324 0.000001000.00000 68 D22 -0.00292 -0.00301 0.000001000.00000 69 D23 -0.00335 0.00043 0.000001000.00000 70 D24 0.00645 0.00280 0.000001000.00000 71 D25 -0.01114 -0.00491 0.000001000.00000 72 D26 -0.01157 -0.00148 0.000001000.00000 73 D27 -0.00176 0.00089 0.000001000.00000 74 D28 -0.00314 -0.00265 0.000001000.00000 75 D29 -0.00357 0.00079 0.000001000.00000 76 D30 0.00623 0.00315 0.000001000.00000 77 D31 -0.09352 -0.05960 0.000001000.00000 78 D32 -0.07865 -0.07350 0.000001000.00000 79 D33 -0.00657 0.01328 0.000001000.00000 80 D34 0.00830 -0.00062 0.000001000.00000 81 D35 -0.17423 -0.08632 0.000001000.00000 82 D36 -0.15936 -0.10022 0.000001000.00000 83 D37 -0.02378 -0.04818 0.000001000.00000 84 D38 0.03786 0.02343 0.000001000.00000 85 D39 -0.13910 -0.13171 0.000001000.00000 86 D40 -0.03497 -0.03626 0.000001000.00000 87 D41 0.02667 0.03536 0.000001000.00000 88 D42 -0.15029 -0.11979 0.000001000.00000 RFO step: Lambda0=2.605007678D-05 Lambda=-1.31380144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00474276 RMS(Int)= 0.00003247 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61294 -0.00008 0.00000 -0.00189 -0.00189 2.61105 R2 4.03274 0.00022 0.00000 -0.00044 -0.00043 4.03230 R3 2.02885 0.00016 0.00000 0.00060 0.00060 2.02945 R4 2.02824 0.00072 0.00000 0.00239 0.00239 2.03063 R5 2.61063 -0.00185 0.00000 -0.00073 -0.00073 2.60990 R6 2.03476 -0.00044 0.00000 -0.00053 -0.00053 2.03423 R7 4.04897 0.00211 0.00000 -0.01254 -0.01255 4.03643 R8 2.02873 0.00012 0.00000 0.00046 0.00046 2.02919 R9 2.02832 0.00049 0.00000 0.00157 0.00157 2.02989 R10 2.61020 -0.00174 0.00000 -0.00024 -0.00024 2.60996 R11 2.02839 0.00046 0.00000 0.00148 0.00148 2.02987 R12 2.02866 0.00014 0.00000 0.00052 0.00052 2.02918 R13 2.61250 0.00018 0.00000 -0.00143 -0.00143 2.61108 R14 2.03459 -0.00037 0.00000 -0.00040 -0.00040 2.03419 R15 2.02828 0.00071 0.00000 0.00234 0.00234 2.03062 R16 2.02888 0.00017 0.00000 0.00062 0.00062 2.02950 A1 1.80343 0.00010 0.00000 0.00281 0.00280 1.80623 A2 2.09271 -0.00031 0.00000 -0.00550 -0.00551 2.08720 A3 2.06986 0.00010 0.00000 0.00250 0.00246 2.07233 A4 1.76653 0.00011 0.00000 -0.00161 -0.00161 1.76492 A5 1.59231 0.00027 0.00000 0.00815 0.00813 1.60044 A6 2.00193 -0.00001 0.00000 -0.00139 -0.00139 2.00054 A7 2.11875 0.00054 0.00000 -0.00057 -0.00059 2.11816 A8 2.05342 -0.00027 0.00000 -0.00133 -0.00135 2.05208 A9 2.05324 -0.00036 0.00000 -0.00148 -0.00150 2.05174 A10 1.79945 0.00005 0.00000 0.00557 0.00557 1.80502 A11 2.09425 -0.00034 0.00000 -0.00504 -0.00510 2.08915 A12 2.07535 -0.00003 0.00000 -0.00174 -0.00180 2.07355 A13 1.75516 0.00050 0.00000 0.00655 0.00657 1.76173 A14 1.58940 0.00015 0.00000 0.00533 0.00534 1.59473 A15 2.00421 0.00004 0.00000 -0.00168 -0.00174 2.00247 A16 1.80071 -0.00018 0.00000 0.00466 0.00465 1.80537 A17 1.58827 0.00023 0.00000 0.00643 0.00643 1.59471 A18 1.75414 0.00066 0.00000 0.00680 0.00682 1.76096 A19 2.07515 0.00002 0.00000 -0.00147 -0.00153 2.07362 A20 2.09462 -0.00037 0.00000 -0.00544 -0.00549 2.08914 A21 2.00440 0.00002 0.00000 -0.00169 -0.00176 2.00264 A22 2.11915 0.00051 0.00000 -0.00021 -0.00024 2.11891 A23 2.05424 -0.00047 0.00000 -0.00247 -0.00249 2.05176 A24 2.05254 -0.00014 0.00000 -0.00125 -0.00127 2.05127 A25 1.80270 0.00019 0.00000 0.00287 0.00287 1.80557 A26 1.59105 0.00033 0.00000 0.00913 0.00911 1.60017 A27 1.76932 -0.00008 0.00000 -0.00367 -0.00367 1.76565 A28 2.07051 0.00004 0.00000 0.00228 0.00225 2.07275 A29 2.09200 -0.00025 0.00000 -0.00500 -0.00501 2.08699 A30 2.00160 0.00000 0.00000 -0.00116 -0.00115 2.00045 D1 1.14003 -0.00033 0.00000 -0.00895 -0.00895 1.13108 D2 -1.63448 0.00002 0.00000 0.00170 0.00171 -1.63276 D3 3.08641 -0.00028 0.00000 -0.01162 -0.01162 3.07479 D4 0.31191 0.00007 0.00000 -0.00096 -0.00096 0.31094 D5 -0.58572 -0.00074 0.00000 -0.02106 -0.02106 -0.60678 D6 2.92297 -0.00039 0.00000 -0.01041 -0.01041 2.91256 D7 -0.00039 -0.00002 0.00000 0.00038 0.00038 -0.00001 D8 -2.09160 -0.00018 0.00000 -0.00504 -0.00506 -2.09666 D9 2.17615 -0.00025 0.00000 -0.00554 -0.00555 2.17060 D10 -2.17682 0.00024 0.00000 0.00601 0.00602 -2.17081 D11 2.01516 0.00008 0.00000 0.00059 0.00057 2.01573 D12 -0.00028 0.00001 0.00000 0.00009 0.00009 -0.00019 D13 2.09063 0.00018 0.00000 0.00575 0.00577 2.09639 D14 -0.00058 0.00001 0.00000 0.00033 0.00033 -0.00026 D15 -2.01602 -0.00006 0.00000 -0.00017 -0.00016 -2.01618 D16 -1.13804 0.00039 0.00000 0.00705 0.00705 -1.13100 D17 -3.06815 -0.00011 0.00000 -0.00268 -0.00266 -3.07081 D18 0.58365 0.00059 0.00000 0.01612 0.01611 0.59976 D19 1.63649 0.00006 0.00000 -0.00358 -0.00358 1.63292 D20 -0.29361 -0.00044 0.00000 -0.01331 -0.01328 -0.30689 D21 -2.92499 0.00025 0.00000 0.00550 0.00548 -2.91951 D22 0.00025 -0.00004 0.00000 0.00072 0.00071 0.00097 D23 2.09519 0.00002 0.00000 0.00171 0.00171 2.09689 D24 -2.17204 0.00015 0.00000 0.00209 0.00209 -2.16995 D25 2.17205 -0.00019 0.00000 0.00002 0.00002 2.17208 D26 -2.01620 -0.00013 0.00000 0.00102 0.00102 -2.01518 D27 -0.00023 0.00001 0.00000 0.00139 0.00140 0.00116 D28 -2.09501 -0.00006 0.00000 0.00017 0.00017 -2.09484 D29 -0.00007 0.00000 0.00000 0.00116 0.00116 0.00109 D30 2.01589 0.00014 0.00000 0.00154 0.00154 2.01743 D31 1.13787 -0.00044 0.00000 -0.00784 -0.00783 1.13004 D32 -1.63805 -0.00008 0.00000 0.00450 0.00450 -1.63355 D33 -0.58318 -0.00060 0.00000 -0.01776 -0.01774 -0.60092 D34 2.92408 -0.00025 0.00000 -0.00541 -0.00540 2.91868 D35 3.06778 0.00009 0.00000 0.00138 0.00136 3.06914 D36 0.29186 0.00045 0.00000 0.01372 0.01369 0.30555 D37 -1.13893 0.00028 0.00000 0.00826 0.00826 -1.13068 D38 0.58510 0.00080 0.00000 0.02150 0.02151 0.60661 D39 -3.08795 0.00037 0.00000 0.01321 0.01321 -3.07473 D40 1.63733 -0.00014 0.00000 -0.00431 -0.00432 1.63301 D41 -2.92182 0.00037 0.00000 0.00893 0.00893 -2.91289 D42 -0.31168 -0.00005 0.00000 0.00064 0.00064 -0.31104 Item Value Threshold Converged? Maximum Force 0.002114 0.000015 NO RMS Force 0.000467 0.000010 NO Maximum Displacement 0.015087 0.000060 NO RMS Displacement 0.004746 0.000040 NO Predicted change in Energy=-5.283601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864274 2.245309 1.389656 2 6 0 0.559269 0.950057 1.761689 3 6 0 0.647695 -0.095466 0.863635 4 6 0 -0.848133 0.370289 -0.588260 5 6 0 -1.384935 1.556296 -0.127014 6 6 0 -0.629275 2.711207 -0.061332 7 1 0 0.726706 3.045323 2.092793 8 1 0 -0.071792 0.814532 2.623184 9 1 0 -2.258935 1.497336 0.498599 10 1 0 0.114369 2.886164 -0.817015 11 1 0 -1.057499 3.601640 0.359561 12 1 0 1.652287 2.406157 0.677020 13 1 0 0.342087 -1.080593 1.162262 14 1 0 1.418095 -0.071378 0.115471 15 1 0 -0.113888 0.404442 -1.371545 16 1 0 -1.439351 -0.525794 -0.565211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381707 0.000000 3 C 2.408906 1.381100 0.000000 4 C 3.218724 2.799852 2.135984 0.000000 5 C 2.798923 2.777527 2.800230 1.381129 0.000000 6 C 2.133803 2.799588 3.219259 2.409450 1.381722 7 H 1.073941 2.127864 3.373667 4.101703 3.406431 8 H 2.108300 1.076466 2.107551 3.333681 3.136582 9 H 3.332848 3.136429 3.334482 2.107572 1.076449 10 H 2.417117 3.255175 3.463977 2.703399 2.119567 11 H 2.567867 3.407462 4.102483 3.373993 2.127769 12 H 1.074564 2.119298 2.702248 3.463783 3.254759 13 H 3.374316 2.128384 1.073802 2.566322 3.405587 14 H 2.701352 2.119184 1.074171 2.413730 3.250400 15 H 3.459743 3.250845 2.413700 1.074159 2.119242 16 H 4.099659 3.403980 2.565647 1.073795 2.128397 6 7 8 9 10 6 C 0.000000 7 H 2.567211 0.000000 8 H 3.333885 2.428032 0.000000 9 H 2.107794 3.721796 3.124688 0.000000 10 H 1.074557 2.977797 4.020110 3.048320 0.000000 11 H 1.073964 2.548915 3.723382 2.427112 1.808180 12 H 2.417384 1.808217 3.048487 4.019384 2.197212 13 H 4.101034 4.247000 2.428392 3.721758 4.438981 14 H 3.459156 3.755216 3.048478 4.015993 3.363969 15 H 2.702489 4.436495 4.015944 3.048456 2.553145 16 H 3.374654 4.950724 3.719214 2.428263 3.757513 11 12 13 14 15 11 H 0.000000 12 H 2.978742 0.000000 13 H 4.952422 3.756263 0.000000 14 H 4.436125 2.551149 1.808889 0.000000 15 H 3.756222 3.364945 2.972107 2.187372 0.000000 16 H 4.246966 4.438209 2.542732 2.972342 1.808968 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 1.064470 1.206493 -0.178686 2 6 0 1.388734 0.002308 0.416211 3 6 0 1.070406 -1.202405 -0.179416 4 6 0 -1.065574 -1.206617 -0.178806 5 6 0 -1.388788 -0.002670 0.415803 6 6 0 -1.069330 1.202830 -0.179070 7 1 0 1.269966 2.125406 0.337764 8 1 0 1.562243 0.002105 1.478601 9 1 0 -1.562442 -0.002678 1.478153 10 1 0 -1.100816 1.274929 -1.250743 11 1 0 -1.278944 2.120816 0.337419 12 1 0 1.096393 1.278429 -1.250365 13 1 0 1.276144 -2.121589 0.336166 14 1 0 1.095947 -1.272720 -1.250979 15 1 0 -1.091418 -1.278198 -1.250265 16 1 0 -1.266584 -2.126132 0.338032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428725 3.7677867 2.3875911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0161123830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602788708 A.U. after 11 cycles Convg = 0.5582D-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 0.000094370 0.000902673 0.000255071 2 6 0.000084217 -0.000547480 -0.000647855 3 6 0.000189749 -0.000373510 0.000819514 4 6 -0.000858630 -0.000017653 -0.000202304 5 6 0.000390211 -0.000648489 -0.000254132 6 6 0.000099287 0.000815419 0.000146000 7 1 -0.000043871 0.000115810 -0.000023444 8 1 0.000202361 0.000011103 -0.000041828 9 1 0.000024457 0.000003980 -0.000181201 10 1 -0.000010161 -0.000042827 0.000195374 11 1 0.000082882 0.000065698 0.000095407 12 1 -0.000222817 0.000042642 0.000003192 13 1 0.000076124 -0.000122912 0.000056889 14 1 0.000103539 -0.000106096 0.000069617 15 1 -0.000081495 -0.000054685 -0.000121864 16 1 -0.000130222 -0.000043675 -0.000168437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902673 RMS 0.000319541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000914271 RMS 0.000244383 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 --- -0.12975 0.00599 0.01422 0.01452 0.02062 Eigenvalues --- 0.02365 0.04149 0.04791 0.05312 0.05768 Eigenvalues --- 0.06281 0.06458 0.06520 0.06653 0.07088 Eigenvalues --- 0.07877 0.08093 0.08266 0.08285 0.08693 Eigenvalues --- 0.09727 0.09956 0.14883 0.14938 0.15650 Eigenvalues --- 0.15951 0.19241 0.26952 0.36023 0.36030 Eigenvalues --- 0.36030 0.36048 0.36058 0.36058 0.36059 Eigenvalues --- 0.36081 0.36369 0.37043 0.39274 0.40016 Eigenvalues --- 0.41514 0.473211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 0.62021 -0.56910 -0.17006 -0.16954 0.16781 R1 D42 D4 D39 A25 1 0.16332 -0.12338 0.11777 -0.11577 0.11423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05789 0.16332 0.00095 -0.12975 2 R2 -0.54887 -0.56910 0.00001 0.00599 3 R3 0.00342 0.00094 0.00001 0.01422 4 R4 0.00280 0.00124 -0.00012 0.01452 5 R5 -0.06013 -0.16954 0.00000 0.02062 6 R6 -0.00003 -0.00584 -0.00003 0.02365 7 R7 0.62645 0.62021 -0.00001 0.04149 8 R8 -0.00423 -0.00114 -0.00014 0.04791 9 R9 -0.00357 0.00139 0.00002 0.05312 10 R10 -0.06259 -0.17006 -0.00020 0.05768 11 R11 -0.00357 0.00111 0.00000 0.06281 12 R12 -0.00423 -0.00092 -0.00019 0.06458 13 R13 0.05584 0.16781 0.00038 0.06520 14 R14 -0.00003 -0.00452 0.00001 0.06653 15 R15 0.00280 0.00137 0.00018 0.07088 16 R16 0.00342 0.00128 -0.00004 0.07877 17 A1 0.11443 0.10726 0.00009 0.08093 18 A2 -0.04373 -0.03837 -0.00026 0.08266 19 A3 -0.01841 -0.02942 0.00005 0.08285 20 A4 0.03920 0.02170 0.00000 0.08693 21 A5 -0.00430 0.02720 -0.00023 0.09727 22 A6 -0.01729 -0.01461 0.00006 0.09956 23 A7 -0.00057 0.01025 -0.00011 0.14883 24 A8 -0.01091 -0.00562 0.00001 0.14938 25 A9 0.00711 -0.00770 -0.00024 0.15650 26 A10 -0.08834 -0.08791 0.00003 0.15951 27 A11 0.03826 0.02076 0.00007 0.19241 28 A12 0.02125 0.01484 0.00174 0.26952 29 A13 -0.03652 0.02435 0.00010 0.36023 30 A14 -0.02498 -0.00339 0.00000 0.36030 31 A15 0.01763 -0.00021 0.00000 0.36030 32 A16 -0.09871 -0.09758 -0.00002 0.36048 33 A17 -0.02992 -0.00674 -0.00001 0.36058 34 A18 -0.02191 0.03804 0.00000 0.36058 35 A19 0.02362 0.02153 -0.00001 0.36059 36 A20 0.03532 0.01443 -0.00026 0.36081 37 A21 0.01878 -0.00045 0.00001 0.36369 38 A22 -0.00593 0.00641 -0.00066 0.37043 39 A23 0.00946 -0.00929 0.00003 0.39274 40 A24 -0.00838 0.00100 -0.00005 0.40016 41 A25 0.13977 0.11423 0.00010 0.41514 42 A26 -0.01270 0.03070 0.00055 0.47321 43 A27 0.03161 0.01807 0.000001000.00000 44 A28 -0.01941 -0.02792 0.000001000.00000 45 A29 -0.04671 -0.04373 0.000001000.00000 46 A30 -0.01886 -0.01407 0.000001000.00000 47 D1 0.02365 0.02280 0.000001000.00000 48 D2 0.03512 0.03367 0.000001000.00000 49 D3 0.13203 0.10690 0.000001000.00000 50 D4 0.14349 0.11777 0.000001000.00000 51 D5 -0.03331 -0.06364 0.000001000.00000 52 D6 -0.02184 -0.05277 0.000001000.00000 53 D7 -0.00112 0.00482 0.000001000.00000 54 D8 -0.00131 0.00519 0.000001000.00000 55 D9 0.01701 0.01021 0.000001000.00000 56 D10 -0.01553 -0.00519 0.000001000.00000 57 D11 -0.01572 -0.00483 0.000001000.00000 58 D12 0.00260 0.00019 0.000001000.00000 59 D13 -0.00174 0.00075 0.000001000.00000 60 D14 -0.00193 0.00112 0.000001000.00000 61 D15 0.01639 0.00614 0.000001000.00000 62 D16 0.08341 0.07511 0.000001000.00000 63 D17 0.17286 0.09675 0.000001000.00000 64 D18 0.00815 0.02363 0.000001000.00000 65 D19 0.06822 0.06467 0.000001000.00000 66 D20 0.15767 0.08631 0.000001000.00000 67 D21 -0.00704 0.01319 0.000001000.00000 68 D22 -0.00284 -0.00125 0.000001000.00000 69 D23 -0.00331 0.00301 0.000001000.00000 70 D24 0.00663 0.00554 0.000001000.00000 71 D25 -0.01118 -0.00305 0.000001000.00000 72 D26 -0.01165 0.00121 0.000001000.00000 73 D27 -0.00171 0.00374 0.000001000.00000 74 D28 -0.00308 -0.00114 0.000001000.00000 75 D29 -0.00355 0.00312 0.000001000.00000 76 D30 0.00639 0.00565 0.000001000.00000 77 D31 -0.09493 -0.07487 0.000001000.00000 78 D32 -0.07891 -0.06939 0.000001000.00000 79 D33 -0.00840 -0.01586 0.000001000.00000 80 D34 0.00763 -0.01037 0.000001000.00000 81 D35 -0.17486 -0.08926 0.000001000.00000 82 D36 -0.15883 -0.08378 0.000001000.00000 83 D37 -0.02208 -0.03389 0.000001000.00000 84 D38 0.03973 0.06141 0.000001000.00000 85 D39 -0.13737 -0.11577 0.000001000.00000 86 D40 -0.03441 -0.04150 0.000001000.00000 87 D41 0.02740 0.05380 0.000001000.00000 88 D42 -0.14969 -0.12338 0.000001000.00000 RFO step: Lambda0=6.909666220D-06 Lambda=-2.07111035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241157 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 0.00081 0.00000 0.00071 0.00071 2.61176 R2 4.03230 -0.00020 0.00000 0.00214 0.00214 4.03445 R3 2.02945 0.00008 0.00000 0.00025 0.00025 2.02971 R4 2.03063 -0.00016 0.00000 -0.00040 -0.00040 2.03023 R5 2.60990 0.00009 0.00000 0.00204 0.00204 2.61194 R6 2.03423 -0.00015 0.00000 -0.00021 -0.00021 2.03401 R7 4.03643 0.00089 0.00000 -0.00436 -0.00436 4.03206 R8 2.02919 0.00011 0.00000 0.00035 0.00035 2.02955 R9 2.02989 0.00002 0.00000 0.00012 0.00012 2.03000 R10 2.60996 0.00004 0.00000 0.00191 0.00191 2.61186 R11 2.02987 0.00003 0.00000 0.00014 0.00014 2.03001 R12 2.02918 0.00010 0.00000 0.00035 0.00035 2.02953 R13 2.61108 0.00080 0.00000 0.00056 0.00056 2.61164 R14 2.03419 -0.00013 0.00000 -0.00015 -0.00015 2.03404 R15 2.03062 -0.00015 0.00000 -0.00038 -0.00038 2.03024 R16 2.02950 0.00006 0.00000 0.00020 0.00020 2.02970 A1 1.80623 -0.00015 0.00000 -0.00145 -0.00145 1.80478 A2 2.08720 0.00008 0.00000 0.00074 0.00073 2.08794 A3 2.07233 0.00005 0.00000 0.00125 0.00125 2.07357 A4 1.76492 0.00006 0.00000 -0.00148 -0.00148 1.76344 A5 1.60044 -0.00011 0.00000 -0.00109 -0.00108 1.59936 A6 2.00054 -0.00003 0.00000 0.00010 0.00010 2.00064 A7 2.11816 0.00091 0.00000 0.00407 0.00407 2.12223 A8 2.05208 -0.00047 0.00000 -0.00211 -0.00211 2.04996 A9 2.05174 -0.00041 0.00000 -0.00160 -0.00160 2.05014 A10 1.80502 -0.00023 0.00000 0.00002 0.00002 1.80504 A11 2.08915 0.00003 0.00000 -0.00037 -0.00038 2.08877 A12 2.07355 0.00000 0.00000 -0.00059 -0.00059 2.07296 A13 1.76173 0.00024 0.00000 0.00257 0.00257 1.76430 A14 1.59473 0.00006 0.00000 0.00187 0.00187 1.59660 A15 2.00247 -0.00006 0.00000 -0.00131 -0.00132 2.00115 A16 1.80537 -0.00027 0.00000 -0.00018 -0.00018 1.80519 A17 1.59471 0.00006 0.00000 0.00200 0.00200 1.59671 A18 1.76096 0.00031 0.00000 0.00309 0.00309 1.76405 A19 2.07362 0.00004 0.00000 -0.00040 -0.00041 2.07321 A20 2.08914 -0.00002 0.00000 -0.00067 -0.00068 2.08846 A21 2.00264 -0.00007 0.00000 -0.00140 -0.00141 2.00123 A22 2.11891 0.00088 0.00000 0.00374 0.00374 2.12265 A23 2.05176 -0.00044 0.00000 -0.00177 -0.00177 2.04999 A24 2.05127 -0.00040 0.00000 -0.00172 -0.00172 2.04955 A25 1.80557 -0.00005 0.00000 -0.00102 -0.00102 1.80455 A26 1.60017 -0.00011 0.00000 -0.00072 -0.00072 1.59945 A27 1.76565 -0.00002 0.00000 -0.00215 -0.00215 1.76350 A28 2.07275 0.00003 0.00000 0.00106 0.00106 2.07381 A29 2.08699 0.00007 0.00000 0.00077 0.00077 2.08776 A30 2.00045 -0.00001 0.00000 0.00019 0.00019 2.00064 D1 1.13108 -0.00011 0.00000 -0.00135 -0.00134 1.12974 D2 -1.63276 -0.00012 0.00000 -0.00201 -0.00201 -1.63478 D3 3.07479 -0.00010 0.00000 -0.00385 -0.00385 3.07093 D4 0.31094 -0.00011 0.00000 -0.00452 -0.00452 0.30642 D5 -0.60678 0.00010 0.00000 0.00039 0.00040 -0.60639 D6 2.91256 0.00009 0.00000 -0.00027 -0.00027 2.91228 D7 -0.00001 0.00000 0.00000 0.00030 0.00030 0.00029 D8 -2.09666 0.00001 0.00000 -0.00041 -0.00041 -2.09707 D9 2.17060 0.00005 0.00000 -0.00017 -0.00017 2.17043 D10 -2.17081 -0.00005 0.00000 0.00070 0.00070 -2.17011 D11 2.01573 -0.00004 0.00000 -0.00002 -0.00002 2.01571 D12 -0.00019 0.00000 0.00000 0.00023 0.00023 0.00003 D13 2.09639 0.00000 0.00000 0.00103 0.00103 2.09743 D14 -0.00026 0.00001 0.00000 0.00032 0.00032 0.00006 D15 -2.01618 0.00005 0.00000 0.00056 0.00056 -2.01562 D16 -1.13100 0.00016 0.00000 0.00055 0.00055 -1.13044 D17 -3.07081 0.00002 0.00000 -0.00249 -0.00249 -3.07329 D18 0.59976 0.00010 0.00000 0.00260 0.00260 0.60236 D19 1.63292 0.00016 0.00000 0.00112 0.00112 1.63403 D20 -0.30689 0.00001 0.00000 -0.00192 -0.00192 -0.30882 D21 -2.91951 0.00009 0.00000 0.00316 0.00316 -2.91635 D22 0.00097 -0.00003 0.00000 -0.00014 -0.00014 0.00082 D23 2.09689 -0.00002 0.00000 -0.00001 -0.00001 2.09688 D24 -2.16995 -0.00004 0.00000 -0.00063 -0.00063 -2.17058 D25 2.17208 0.00001 0.00000 0.00054 0.00054 2.17261 D26 -2.01518 0.00002 0.00000 0.00067 0.00067 -2.01451 D27 0.00116 0.00000 0.00000 0.00005 0.00005 0.00121 D28 -2.09484 -0.00001 0.00000 -0.00008 -0.00008 -2.09492 D29 0.00109 0.00000 0.00000 0.00005 0.00005 0.00114 D30 2.01743 -0.00002 0.00000 -0.00057 -0.00057 2.01686 D31 1.13004 -0.00017 0.00000 -0.00043 -0.00043 1.12961 D32 -1.63355 -0.00018 0.00000 -0.00076 -0.00076 -1.63431 D33 -0.60092 -0.00009 0.00000 -0.00257 -0.00257 -0.60349 D34 2.91868 -0.00010 0.00000 -0.00290 -0.00290 2.91578 D35 3.06914 0.00002 0.00000 0.00297 0.00297 3.07211 D36 0.30555 0.00001 0.00000 0.00264 0.00264 0.30819 D37 -1.13068 0.00007 0.00000 0.00082 0.00081 -1.12986 D38 0.60661 -0.00007 0.00000 -0.00030 -0.00030 0.60631 D39 -3.07473 0.00010 0.00000 0.00384 0.00384 -3.07089 D40 1.63301 0.00008 0.00000 0.00114 0.00114 1.63415 D41 -2.91289 -0.00007 0.00000 0.00002 0.00002 -2.91287 D42 -0.31104 0.00010 0.00000 0.00416 0.00416 -0.30688 Item Value Threshold Converged? Maximum Force 0.000914 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.008760 0.000060 NO RMS Displacement 0.002410 0.000040 NO Predicted change in Energy=-6.902255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864969 2.247056 1.390470 2 6 0 0.559939 0.950607 1.759693 3 6 0 0.646492 -0.097241 0.862511 4 6 0 -0.847667 0.367943 -0.587891 5 6 0 -1.382899 1.556213 -0.127623 6 6 0 -0.629299 2.712800 -0.061497 7 1 0 0.724483 3.046525 2.093857 8 1 0 -0.070449 0.815369 2.621587 9 1 0 -2.257006 1.497506 0.497725 10 1 0 0.114912 2.889878 -0.815841 11 1 0 -1.057659 3.602007 0.362109 12 1 0 1.652198 2.410792 0.677943 13 1 0 0.342054 -1.082033 1.164100 14 1 0 1.418028 -0.075811 0.115350 15 1 0 -0.115205 0.400291 -1.373020 16 1 0 -1.441917 -0.526383 -0.565979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382082 0.000000 3 C 2.412924 1.382177 0.000000 4 C 3.221506 2.798571 2.133675 0.000000 5 C 2.799068 2.775489 2.798697 1.382139 0.000000 6 C 2.134938 2.799347 3.221454 2.413117 1.382020 7 H 1.074076 2.128758 3.377212 4.103440 3.405445 8 H 2.107222 1.076354 2.107418 3.332417 3.135208 9 H 3.332499 3.134779 3.332655 2.107300 1.076369 10 H 2.417357 3.254566 3.467322 2.709000 2.120317 11 H 2.567083 3.405846 4.103531 3.377243 2.128589 12 H 1.074352 2.120225 2.708457 3.467693 3.254390 13 H 3.377502 2.129279 1.073990 2.566580 3.406517 14 H 2.706939 2.119839 1.074232 2.413470 3.250805 15 H 3.465280 3.251547 2.413570 1.074232 2.119957 16 H 4.103825 3.405536 2.566358 1.073979 2.129048 6 7 8 9 10 6 C 0.000000 7 H 2.567031 0.000000 8 H 3.333391 2.426617 0.000000 9 H 2.106918 3.719728 3.123641 0.000000 10 H 1.074356 2.976988 4.019187 3.047975 0.000000 11 H 1.074069 2.546279 3.720910 2.426057 1.808208 12 H 2.417273 1.808209 3.048055 4.018513 2.196398 13 H 4.104433 4.249199 2.427872 3.721988 4.443854 14 H 3.463983 3.760914 3.048112 4.015895 3.370541 15 H 2.707783 4.441494 4.016364 3.048095 2.561533 16 H 3.377448 4.953148 3.720456 2.427337 3.762577 11 12 13 14 15 11 H 0.000000 12 H 2.976922 0.000000 13 H 4.954051 3.762001 0.000000 14 H 4.440300 2.560185 1.808335 0.000000 15 H 3.761633 3.372281 2.973777 2.189229 0.000000 16 H 4.248836 4.443859 2.546462 2.974307 1.808370 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 1.067013 1.206824 -0.178412 2 6 0 1.387740 0.000346 0.414629 3 6 0 1.067273 -1.206100 -0.178835 4 6 0 -1.066402 -1.207019 -0.178207 5 6 0 -1.387749 -0.000437 0.414415 6 6 0 -1.067925 1.206097 -0.178854 7 1 0 1.272231 2.124669 0.340321 8 1 0 1.561979 0.000296 1.476787 9 1 0 -1.561662 0.000004 1.476642 10 1 0 -1.098505 1.280653 -1.250184 11 1 0 -1.274048 2.123802 0.339754 12 1 0 1.097892 1.281469 -1.249723 13 1 0 1.274345 -2.124528 0.337949 14 1 0 1.094708 -1.278714 -1.250260 15 1 0 -1.094519 -1.280876 -1.249529 16 1 0 -1.272117 -2.125034 0.339830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332046 3.7718263 2.3854668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9472909652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602794063 A.U. after 10 cycles Convg = 0.8346D-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 0.000156075 -0.000426627 0.000439054 2 6 0.000378975 -0.000015499 -0.000308719 3 6 0.000184046 0.000373473 0.000524380 4 6 -0.000375976 0.000503944 -0.000038414 5 6 0.000242535 0.000005787 -0.000319930 6 6 -0.000507871 -0.000185886 -0.000264160 7 1 -0.000000681 -0.000111556 0.000010958 8 1 0.000053504 -0.000034078 0.000030980 9 1 -0.000045852 -0.000018947 -0.000069905 10 1 0.000112493 -0.000082944 0.000118580 11 1 -0.000032836 -0.000086927 -0.000025646 12 1 -0.000140159 0.000005523 -0.000126836 13 1 -0.000029380 0.000071620 0.000082465 14 1 0.000098767 -0.000058316 0.000026232 15 1 -0.000030119 -0.000010701 -0.000094560 16 1 -0.000063520 0.000071133 0.000015523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524380 RMS 0.000211955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000572915 RMS 0.000146174 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 --- -0.12089 0.00500 0.00708 0.01437 0.02061 Eigenvalues --- 0.02388 0.04139 0.04266 0.05297 0.05336 Eigenvalues --- 0.06233 0.06281 0.06472 0.06653 0.07061 Eigenvalues --- 0.07871 0.08033 0.08183 0.08281 0.08692 Eigenvalues --- 0.09851 0.09944 0.14937 0.14949 0.15925 Eigenvalues --- 0.17007 0.19247 0.26253 0.36010 0.36030 Eigenvalues --- 0.36030 0.36053 0.36058 0.36058 0.36067 Eigenvalues --- 0.36112 0.36369 0.37051 0.39277 0.40044 Eigenvalues --- 0.41520 0.497431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.60447 -0.58832 -0.18251 -0.17966 0.15137 R5 D42 D4 D39 D3 1 0.14870 0.12642 -0.11994 0.11436 -0.10669 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05784 -0.17966 -0.00005 -0.12089 2 R2 -0.54968 0.60447 -0.00014 0.00500 3 R3 0.00342 -0.00471 0.00013 0.00708 4 R4 0.00278 -0.00329 0.00000 0.01437 5 R5 -0.06012 0.14870 -0.00001 0.02061 6 R6 -0.00004 0.00825 -0.00001 0.02388 7 R7 0.62574 -0.58832 -0.00004 0.04139 8 R8 -0.00423 -0.00036 0.00031 0.04266 9 R9 -0.00358 0.00112 0.00015 0.05297 10 R10 -0.06256 0.15137 -0.00016 0.05336 11 R11 -0.00358 0.00130 -0.00002 0.06233 12 R12 -0.00423 -0.00004 0.00000 0.06281 13 R13 0.05581 -0.18251 0.00001 0.06472 14 R14 -0.00004 0.00676 0.00000 0.06653 15 R15 0.00278 -0.00345 -0.00004 0.07061 16 R16 0.00342 -0.00475 -0.00002 0.07871 17 A1 0.11472 -0.09876 -0.00006 0.08033 18 A2 -0.04343 0.03693 0.00009 0.08183 19 A3 -0.01812 0.02950 0.00000 0.08281 20 A4 0.03927 -0.01328 0.00000 0.08692 21 A5 -0.00495 -0.04976 0.00004 0.09851 22 A6 -0.01713 0.01765 0.00007 0.09944 23 A7 -0.00054 -0.01781 0.00003 0.14937 24 A8 -0.01093 0.01020 0.00000 0.14949 25 A9 0.00700 0.01118 -0.00002 0.15925 26 A10 -0.08801 0.09882 0.00060 0.17007 27 A11 0.03854 -0.02934 0.00008 0.19247 28 A12 0.02149 -0.01417 0.00013 0.26253 29 A13 -0.03668 -0.02033 0.00005 0.36010 30 A14 -0.02514 0.00409 0.00000 0.36030 31 A15 0.01780 -0.00014 0.00000 0.36030 32 A16 -0.09834 0.10575 -0.00002 0.36053 33 A17 -0.03005 0.00695 0.00000 0.36058 34 A18 -0.02213 -0.03125 0.00000 0.36058 35 A19 0.02389 -0.01962 -0.00007 0.36067 36 A20 0.03563 -0.02335 -0.00006 0.36112 37 A21 0.01896 -0.00054 0.00000 0.36369 38 A22 -0.00587 -0.01505 0.00000 0.37051 39 A23 0.00931 0.01274 -0.00006 0.39277 40 A24 -0.00841 0.00539 -0.00018 0.40044 41 A25 0.14001 -0.10570 0.00002 0.41520 42 A26 -0.01332 -0.05195 -0.00111 0.49743 43 A27 0.03167 -0.01066 0.000001000.00000 44 A28 -0.01914 0.02800 0.000001000.00000 45 A29 -0.04634 0.04212 0.000001000.00000 46 A30 -0.01870 0.01718 0.000001000.00000 47 D1 0.02252 -0.03835 0.000001000.00000 48 D2 0.03440 -0.05160 0.000001000.00000 49 D3 0.13134 -0.10669 0.000001000.00000 50 D4 0.14321 -0.11994 0.000001000.00000 51 D5 -0.03407 0.06996 0.000001000.00000 52 D6 -0.02219 0.05671 0.000001000.00000 53 D7 -0.00107 -0.00396 0.000001000.00000 54 D8 -0.00126 0.00017 0.000001000.00000 55 D9 0.01705 -0.00419 0.000001000.00000 56 D10 -0.01555 0.00034 0.000001000.00000 57 D11 -0.01574 0.00447 0.000001000.00000 58 D12 0.00257 0.00011 0.000001000.00000 59 D13 -0.00173 -0.00470 0.000001000.00000 60 D14 -0.00191 -0.00057 0.000001000.00000 61 D15 0.01639 -0.00493 0.000001000.00000 62 D16 0.08397 -0.05994 0.000001000.00000 63 D17 0.17328 -0.09022 0.000001000.00000 64 D18 0.00882 -0.00095 0.000001000.00000 65 D19 0.06840 -0.04689 0.000001000.00000 66 D20 0.15772 -0.07717 0.000001000.00000 67 D21 -0.00675 0.01210 0.000001000.00000 68 D22 -0.00284 0.00017 0.000001000.00000 69 D23 -0.00325 -0.00044 0.000001000.00000 70 D24 0.00662 -0.00322 0.000001000.00000 71 D25 -0.01116 -0.00117 0.000001000.00000 72 D26 -0.01157 -0.00179 0.000001000.00000 73 D27 -0.00169 -0.00456 0.000001000.00000 74 D28 -0.00313 -0.00286 0.000001000.00000 75 D29 -0.00354 -0.00347 0.000001000.00000 76 D30 0.00633 -0.00625 0.000001000.00000 77 D31 -0.09544 0.06152 0.000001000.00000 78 D32 -0.07905 0.05098 0.000001000.00000 79 D33 -0.00907 -0.00323 0.000001000.00000 80 D34 0.00733 -0.01378 0.000001000.00000 81 D35 -0.17524 0.08590 0.000001000.00000 82 D36 -0.15884 0.07535 0.000001000.00000 83 D37 -0.02098 0.04690 0.000001000.00000 84 D38 0.04047 -0.06870 0.000001000.00000 85 D39 -0.13667 0.11436 0.000001000.00000 86 D40 -0.03372 0.05896 0.000001000.00000 87 D41 0.02772 -0.05665 0.000001000.00000 88 D42 -0.14941 0.12642 0.000001000.00000 RFO step: Lambda0=2.183797771D-08 Lambda=-1.48420030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417284 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 -0.00049 0.00000 -0.00092 -0.00092 2.61083 R2 4.03445 0.00042 0.00000 -0.00156 -0.00156 4.03289 R3 2.02971 -0.00008 0.00000 -0.00027 -0.00027 2.02944 R4 2.03023 -0.00002 0.00000 -0.00007 -0.00007 2.03016 R5 2.61194 -0.00054 0.00000 -0.00180 -0.00180 2.61013 R6 2.03401 0.00000 0.00000 0.00047 0.00047 2.03449 R7 4.03206 0.00057 0.00000 0.00171 0.00171 4.03378 R8 2.02955 -0.00003 0.00000 -0.00002 -0.00002 2.02953 R9 2.03000 0.00005 0.00000 0.00050 0.00050 2.03050 R10 2.61186 -0.00051 0.00000 -0.00150 -0.00150 2.61037 R11 2.03001 0.00005 0.00000 0.00048 0.00048 2.03049 R12 2.02953 -0.00002 0.00000 0.00005 0.00005 2.02958 R13 2.61164 -0.00044 0.00000 -0.00095 -0.00095 2.61069 R14 2.03404 0.00000 0.00000 0.00046 0.00046 2.03451 R15 2.03024 -0.00002 0.00000 -0.00007 -0.00007 2.03017 R16 2.02970 -0.00007 0.00000 -0.00025 -0.00025 2.02945 A1 1.80478 0.00009 0.00000 0.00277 0.00277 1.80755 A2 2.08794 -0.00007 0.00000 -0.00185 -0.00185 2.08609 A3 2.07357 0.00004 0.00000 0.00224 0.00224 2.07581 A4 1.76344 0.00006 0.00000 -0.00134 -0.00134 1.76210 A5 1.59936 -0.00020 0.00000 -0.00370 -0.00370 1.59566 A6 2.00064 0.00005 0.00000 0.00077 0.00077 2.00140 A7 2.12223 -0.00006 0.00000 -0.00001 -0.00001 2.12222 A8 2.04996 0.00002 0.00000 0.00011 0.00011 2.05008 A9 2.05014 0.00002 0.00000 -0.00007 -0.00007 2.05007 A10 1.80504 0.00009 0.00000 0.00230 0.00230 1.80734 A11 2.08877 -0.00009 0.00000 -0.00323 -0.00324 2.08553 A12 2.07296 0.00001 0.00000 -0.00016 -0.00018 2.07278 A13 1.76430 0.00006 0.00000 0.00405 0.00405 1.76835 A14 1.59660 -0.00005 0.00000 0.00514 0.00514 1.60174 A15 2.00115 0.00003 0.00000 -0.00240 -0.00243 1.99872 A16 1.80519 0.00005 0.00000 0.00185 0.00185 1.80704 A17 1.59671 -0.00005 0.00000 0.00501 0.00501 1.60172 A18 1.76405 0.00010 0.00000 0.00531 0.00532 1.76937 A19 2.07321 0.00003 0.00000 -0.00012 -0.00014 2.07307 A20 2.08846 -0.00010 0.00000 -0.00334 -0.00335 2.08511 A21 2.00123 0.00002 0.00000 -0.00268 -0.00272 1.99851 A22 2.12265 -0.00008 0.00000 -0.00105 -0.00105 2.12160 A23 2.04999 0.00001 0.00000 0.00016 0.00016 2.05014 A24 2.04955 0.00005 0.00000 0.00073 0.00073 2.05028 A25 1.80455 0.00010 0.00000 0.00254 0.00254 1.80708 A26 1.59945 -0.00020 0.00000 -0.00247 -0.00247 1.59697 A27 1.76350 0.00005 0.00000 -0.00249 -0.00249 1.76102 A28 2.07381 0.00003 0.00000 0.00150 0.00150 2.07531 A29 2.08776 -0.00006 0.00000 -0.00115 -0.00115 2.08661 A30 2.00064 0.00005 0.00000 0.00088 0.00088 2.00152 D1 1.12974 -0.00013 0.00000 -0.00638 -0.00638 1.12336 D2 -1.63478 -0.00008 0.00000 -0.00646 -0.00646 -1.64124 D3 3.07093 -0.00002 0.00000 -0.00698 -0.00698 3.06396 D4 0.30642 0.00003 0.00000 -0.00706 -0.00706 0.29936 D5 -0.60639 0.00004 0.00000 -0.00438 -0.00438 -0.61076 D6 2.91228 0.00010 0.00000 -0.00446 -0.00446 2.90783 D7 0.00029 0.00000 0.00000 0.00271 0.00271 0.00301 D8 -2.09707 0.00001 0.00000 0.00143 0.00144 -2.09563 D9 2.17043 0.00000 0.00000 0.00140 0.00140 2.17184 D10 -2.17011 0.00001 0.00000 0.00421 0.00421 -2.16590 D11 2.01571 0.00002 0.00000 0.00293 0.00293 2.01865 D12 0.00003 0.00000 0.00000 0.00290 0.00290 0.00293 D13 2.09743 0.00000 0.00000 0.00443 0.00443 2.10186 D14 0.00006 0.00000 0.00000 0.00315 0.00315 0.00322 D15 -2.01562 -0.00001 0.00000 0.00313 0.00312 -2.01250 D16 -1.13044 0.00014 0.00000 0.00486 0.00486 -1.12558 D17 -3.07329 0.00005 0.00000 -0.00026 -0.00025 -3.07354 D18 0.60236 0.00014 0.00000 0.01229 0.01228 0.61464 D19 1.63403 0.00009 0.00000 0.00498 0.00498 1.63902 D20 -0.30882 -0.00001 0.00000 -0.00014 -0.00013 -0.30895 D21 -2.91635 0.00009 0.00000 0.01241 0.01240 -2.90395 D22 0.00082 -0.00001 0.00000 0.00090 0.00090 0.00173 D23 2.09688 0.00001 0.00000 0.00255 0.00255 2.09942 D24 -2.17058 0.00003 0.00000 0.00159 0.00159 -2.16899 D25 2.17261 -0.00005 0.00000 -0.00002 -0.00002 2.17259 D26 -2.01451 -0.00003 0.00000 0.00162 0.00162 -2.01290 D27 0.00121 -0.00001 0.00000 0.00067 0.00067 0.00188 D28 -2.09492 -0.00003 0.00000 -0.00081 -0.00081 -2.09573 D29 0.00114 0.00000 0.00000 0.00083 0.00083 0.00197 D30 2.01686 0.00002 0.00000 -0.00012 -0.00012 2.01674 D31 1.12961 -0.00015 0.00000 -0.00475 -0.00475 1.12486 D32 -1.63431 -0.00010 0.00000 -0.00445 -0.00444 -1.63875 D33 -0.60349 -0.00013 0.00000 -0.01177 -0.01176 -0.61525 D34 2.91578 -0.00008 0.00000 -0.01146 -0.01146 2.90432 D35 3.07211 -0.00003 0.00000 0.00158 0.00157 3.07368 D36 0.30819 0.00001 0.00000 0.00189 0.00188 0.31006 D37 -1.12986 0.00013 0.00000 0.00265 0.00265 -1.12721 D38 0.60631 -0.00004 0.00000 0.00173 0.00173 0.60804 D39 -3.07089 0.00002 0.00000 0.00451 0.00452 -3.06638 D40 1.63415 0.00008 0.00000 0.00223 0.00223 1.63638 D41 -2.91287 -0.00009 0.00000 0.00130 0.00130 -2.91156 D42 -0.30688 -0.00003 0.00000 0.00409 0.00409 -0.30279 Item Value Threshold Converged? Maximum Force 0.000573 0.000015 NO RMS Force 0.000146 0.000010 NO Maximum Displacement 0.016035 0.000060 NO RMS Displacement 0.004174 0.000040 NO Predicted change in Energy=-7.404554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864004 2.246733 1.390800 2 6 0 0.563503 0.949884 1.760503 3 6 0 0.647004 -0.096346 0.862614 4 6 0 -0.848667 0.368534 -0.587661 5 6 0 -1.383983 1.557033 -0.130471 6 6 0 -0.628301 2.711541 -0.062269 7 1 0 0.719182 3.044767 2.094716 8 1 0 -0.061964 0.812631 2.625970 9 1 0 -2.260817 1.499893 0.491620 10 1 0 0.118548 2.888515 -0.813972 11 1 0 -1.055920 3.600184 0.362929 12 1 0 1.649347 2.415099 0.677327 13 1 0 0.345469 -1.080761 1.168291 14 1 0 1.421758 -0.078304 0.118321 15 1 0 -0.120783 0.398988 -1.377461 16 1 0 -1.447407 -0.522873 -0.567763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381593 0.000000 3 C 2.411656 1.381222 0.000000 4 C 3.221053 2.801083 2.134582 0.000000 5 C 2.800607 2.781567 2.800855 1.381346 0.000000 6 C 2.134111 2.801131 3.219633 2.411281 1.381519 7 H 1.073932 2.127080 3.374889 4.100673 3.404132 8 H 2.107062 1.076606 2.106727 3.338195 3.146400 9 H 3.336286 3.144735 3.337819 2.106890 1.076614 10 H 2.414250 3.253336 3.464044 2.708695 2.120759 11 H 2.564071 3.405854 4.100484 3.374928 2.127331 12 H 1.074316 2.121128 2.710421 3.468242 3.254214 13 H 3.374997 2.126446 1.073981 2.570951 3.411121 14 H 2.708521 2.119088 1.074496 2.419278 3.257055 15 H 3.470912 3.258612 2.419253 1.074489 2.119370 16 H 4.104790 3.410805 2.571859 1.074007 2.126324 6 7 8 9 10 6 C 0.000000 7 H 2.565022 0.000000 8 H 3.339644 2.423809 0.000000 9 H 2.107129 3.719805 3.140499 0.000000 10 H 1.074319 2.974162 4.021825 3.048642 0.000000 11 H 1.073936 2.541370 3.725554 2.424781 1.808575 12 H 2.412999 1.808502 3.048557 4.020134 2.188936 13 H 4.104152 4.244751 2.423998 3.729663 4.442524 14 H 3.466783 3.762090 3.046884 4.023856 3.371875 15 H 2.708358 4.445414 4.025173 3.047163 2.563698 16 H 3.374594 4.950854 3.728666 2.423944 3.761702 11 12 13 14 15 11 H 0.000000 12 H 2.970143 0.000000 13 H 4.952146 3.763268 0.000000 14 H 4.441846 2.565413 1.807141 0.000000 15 H 3.761794 3.379381 2.981259 2.201046 0.000000 16 H 4.244885 4.446551 2.557250 2.983364 1.807033 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 1.069357 1.204093 -0.177298 2 6 0 1.391017 -0.003011 0.412815 3 6 0 1.064727 -1.207558 -0.179109 4 6 0 -1.069852 -1.204011 -0.176924 5 6 0 -1.390544 0.002830 0.413676 6 6 0 -1.064751 1.207263 -0.179446 7 1 0 1.274392 2.119787 0.345000 8 1 0 1.571751 -0.004235 1.474141 9 1 0 -1.568736 0.004208 1.475441 10 1 0 -1.091679 1.282630 -1.250779 11 1 0 -1.266967 2.125285 0.339866 12 1 0 1.097255 1.282828 -1.248362 13 1 0 1.274525 -2.124959 0.338381 14 1 0 1.096748 -1.282584 -1.250504 15 1 0 -1.104295 -1.281035 -1.248095 16 1 0 -1.282716 -2.119570 0.342627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392893 3.7650804 2.3834888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9330673811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602781351 A.U. after 11 cycles Convg = 0.3574D-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 0.000250104 0.000030035 0.000645322 2 6 -0.000433824 0.000871537 0.000150496 3 6 0.000728127 -0.001089463 -0.000137889 4 6 -0.000292870 -0.000761783 -0.000977964 5 6 0.000266623 0.000617900 0.000634544 6 6 -0.000693206 0.000358223 -0.000092194 7 1 0.000271009 0.000077132 0.000073941 8 1 -0.000041588 0.000102156 -0.000221304 9 1 0.000202380 0.000044509 -0.000032758 10 1 -0.000035809 -0.000130234 0.000042014 11 1 -0.000042994 0.000152694 -0.000207968 12 1 -0.000087092 -0.000143629 -0.000011831 13 1 -0.000264863 -0.000085369 -0.000172596 14 1 -0.000406331 0.000202676 -0.000369540 15 1 0.000396751 -0.000011091 0.000417648 16 1 0.000183583 -0.000235292 0.000260080 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089463 RMS 0.000396002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001044136 RMS 0.000227283 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 --- -0.12720 0.00369 0.00886 0.01405 0.02054 Eigenvalues --- 0.02251 0.04149 0.05088 0.05320 0.05597 Eigenvalues --- 0.06276 0.06387 0.06481 0.06672 0.07057 Eigenvalues --- 0.07866 0.08079 0.08261 0.08294 0.08696 Eigenvalues --- 0.09874 0.09974 0.14934 0.14951 0.15959 Eigenvalues --- 0.16918 0.19258 0.26097 0.36005 0.36030 Eigenvalues --- 0.36030 0.36052 0.36058 0.36058 0.36066 Eigenvalues --- 0.36122 0.36369 0.37041 0.39290 0.40418 Eigenvalues --- 0.41527 0.498281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60095 -0.57438 0.18019 0.17719 -0.15704 R5 D4 D42 D3 D39 1 -0.15443 0.14162 -0.13749 0.13035 -0.13000 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05779 0.17719 -0.00068 -0.12720 2 R2 -0.54986 -0.57438 0.00017 0.00369 3 R3 0.00341 0.00404 -0.00025 0.00886 4 R4 0.00277 0.00474 0.00000 0.01405 5 R5 -0.06020 -0.15443 -0.00002 0.02054 6 R6 -0.00002 -0.00696 0.00001 0.02251 7 R7 0.62581 0.60095 0.00001 0.04149 8 R8 -0.00423 -0.00184 0.00031 0.05088 9 R9 -0.00356 -0.00290 -0.00007 0.05320 10 R10 -0.06258 -0.15704 0.00076 0.05597 11 R11 -0.00356 -0.00294 -0.00001 0.06276 12 R12 -0.00423 -0.00234 0.00048 0.06387 13 R13 0.05573 0.18019 -0.00014 0.06481 14 R14 -0.00002 -0.00526 0.00012 0.06672 15 R15 0.00277 0.00484 -0.00030 0.07057 16 R16 0.00341 0.00419 0.00001 0.07866 17 A1 0.11490 0.08446 -0.00016 0.08079 18 A2 -0.04343 -0.03001 -0.00045 0.08261 19 A3 -0.01787 -0.03108 -0.00027 0.08294 20 A4 0.03937 0.00905 0.00001 0.08696 21 A5 -0.00535 0.05393 -0.00002 0.09874 22 A6 -0.01694 -0.01507 0.00003 0.09974 23 A7 -0.00068 0.00647 0.00001 0.14934 24 A8 -0.01081 -0.00336 0.00005 0.14951 25 A9 0.00701 -0.00640 -0.00003 0.15959 26 A10 -0.08803 -0.10959 -0.00011 0.16918 27 A11 0.03909 0.03873 -0.00003 0.19258 28 A12 0.02218 0.01516 0.00070 0.26097 29 A13 -0.03678 0.00322 0.00004 0.36005 30 A14 -0.02487 -0.01557 0.00000 0.36030 31 A15 0.01826 0.01145 0.00001 0.36030 32 A16 -0.09829 -0.11415 0.00004 0.36052 33 A17 -0.02986 -0.01900 0.00000 0.36058 34 A18 -0.02217 0.01035 0.00001 0.36058 35 A19 0.02471 0.02031 -0.00003 0.36066 36 A20 0.03616 0.03349 0.00013 0.36122 37 A21 0.01942 0.01243 -0.00002 0.36369 38 A22 -0.00582 0.00639 -0.00022 0.37041 39 A23 0.00923 -0.00777 -0.00003 0.39290 40 A24 -0.00839 -0.00056 0.00116 0.40418 41 A25 0.14021 0.09320 -0.00009 0.41527 42 A26 -0.01364 0.05032 0.00085 0.49828 43 A27 0.03168 0.01167 0.000001000.00000 44 A28 -0.01893 -0.02688 0.000001000.00000 45 A29 -0.04622 -0.03771 0.000001000.00000 46 A30 -0.01855 -0.01541 0.000001000.00000 47 D1 0.02214 0.07424 0.000001000.00000 48 D2 0.03407 0.08551 0.000001000.00000 49 D3 0.13092 0.13035 0.000001000.00000 50 D4 0.14285 0.14162 0.000001000.00000 51 D5 -0.03443 -0.03023 0.000001000.00000 52 D6 -0.02251 -0.01896 0.000001000.00000 53 D7 -0.00088 -0.00602 0.000001000.00000 54 D8 -0.00106 -0.00870 0.000001000.00000 55 D9 0.01722 -0.00567 0.000001000.00000 56 D10 -0.01548 -0.01042 0.000001000.00000 57 D11 -0.01566 -0.01310 0.000001000.00000 58 D12 0.00262 -0.01007 0.000001000.00000 59 D13 -0.00161 -0.00826 0.000001000.00000 60 D14 -0.00179 -0.01094 0.000001000.00000 61 D15 0.01649 -0.00791 0.000001000.00000 62 D16 0.08415 0.02905 0.000001000.00000 63 D17 0.17306 0.08345 0.000001000.00000 64 D18 0.00941 -0.04989 0.000001000.00000 65 D19 0.06856 0.01841 0.000001000.00000 66 D20 0.15747 0.07280 0.000001000.00000 67 D21 -0.00618 -0.06053 0.000001000.00000 68 D22 -0.00290 -0.00461 0.000001000.00000 69 D23 -0.00325 -0.00912 0.000001000.00000 70 D24 0.00675 0.00050 0.000001000.00000 71 D25 -0.01130 -0.00503 0.000001000.00000 72 D26 -0.01165 -0.00954 0.000001000.00000 73 D27 -0.00165 0.00008 0.000001000.00000 74 D28 -0.00317 0.00347 0.000001000.00000 75 D29 -0.00352 -0.00103 0.000001000.00000 76 D30 0.00648 0.00859 0.000001000.00000 77 D31 -0.09568 -0.03107 0.000001000.00000 78 D32 -0.07924 -0.02507 0.000001000.00000 79 D33 -0.00970 0.05297 0.000001000.00000 80 D34 0.00675 0.05897 0.000001000.00000 81 D35 -0.17498 -0.08229 0.000001000.00000 82 D36 -0.15853 -0.07629 0.000001000.00000 83 D37 -0.02077 -0.06816 0.000001000.00000 84 D38 0.04071 0.03863 0.000001000.00000 85 D39 -0.13641 -0.13000 0.000001000.00000 86 D40 -0.03358 -0.07565 0.000001000.00000 87 D41 0.02790 0.03113 0.000001000.00000 88 D42 -0.14922 -0.13749 0.000001000.00000 RFO step: Lambda0=3.590880375D-06 Lambda=-4.32671294D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543134 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00002818 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 0.00000 0.00000 -0.00071 -0.00072 2.61012 R2 4.03289 0.00049 0.00000 0.01354 0.01354 4.04643 R3 2.02944 0.00007 0.00000 -0.00014 -0.00014 2.02930 R4 2.03016 -0.00008 0.00000 -0.00008 -0.00008 2.03008 R5 2.61013 0.00104 0.00000 -0.00017 -0.00017 2.60996 R6 2.03449 -0.00017 0.00000 -0.00005 -0.00005 2.03444 R7 4.03378 -0.00050 0.00000 0.01083 0.01083 4.04461 R8 2.02953 0.00010 0.00000 -0.00032 -0.00032 2.02921 R9 2.03050 -0.00003 0.00000 -0.00045 -0.00045 2.03005 R10 2.61037 0.00098 0.00000 -0.00033 -0.00033 2.61003 R11 2.03049 -0.00004 0.00000 -0.00043 -0.00043 2.03006 R12 2.02958 0.00010 0.00000 -0.00036 -0.00036 2.02922 R13 2.61069 -0.00001 0.00000 -0.00057 -0.00057 2.61013 R14 2.03451 -0.00019 0.00000 -0.00005 -0.00005 2.03446 R15 2.03017 -0.00008 0.00000 -0.00008 -0.00008 2.03008 R16 2.02945 0.00006 0.00000 -0.00013 -0.00013 2.02931 A1 1.80755 -0.00016 0.00000 -0.00514 -0.00516 1.80238 A2 2.08609 0.00010 0.00000 0.00268 0.00268 2.08877 A3 2.07581 -0.00010 0.00000 -0.00039 -0.00040 2.07541 A4 1.76210 0.00017 0.00000 -0.00153 -0.00151 1.76059 A5 1.59566 0.00006 0.00000 -0.00022 -0.00022 1.59544 A6 2.00140 -0.00002 0.00000 0.00128 0.00128 2.00268 A7 2.12222 0.00037 0.00000 -0.00066 -0.00068 2.12154 A8 2.05008 -0.00020 0.00000 0.00063 0.00064 2.05072 A9 2.05007 -0.00012 0.00000 0.00049 0.00050 2.05057 A10 1.80734 -0.00010 0.00000 -0.00439 -0.00441 1.80293 A11 2.08553 0.00015 0.00000 0.00270 0.00267 2.08820 A12 2.07278 0.00009 0.00000 0.00088 0.00085 2.07364 A13 1.76835 -0.00019 0.00000 -0.00457 -0.00455 1.76380 A14 1.60174 -0.00027 0.00000 -0.00338 -0.00337 1.59836 A15 1.99872 0.00004 0.00000 0.00293 0.00290 2.00163 A16 1.80704 -0.00005 0.00000 -0.00398 -0.00399 1.80305 A17 1.60172 -0.00028 0.00000 -0.00334 -0.00333 1.59839 A18 1.76937 -0.00024 0.00000 -0.00555 -0.00554 1.76384 A19 2.07307 0.00006 0.00000 0.00053 0.00051 2.07358 A20 2.08511 0.00017 0.00000 0.00316 0.00313 2.08824 A21 1.99851 0.00006 0.00000 0.00307 0.00304 2.00155 A22 2.12160 0.00040 0.00000 -0.00012 -0.00012 2.12148 A23 2.05014 -0.00013 0.00000 0.00043 0.00043 2.05057 A24 2.05028 -0.00022 0.00000 0.00048 0.00048 2.05076 A25 1.80708 -0.00019 0.00000 -0.00421 -0.00423 1.80285 A26 1.59697 0.00004 0.00000 -0.00211 -0.00211 1.59486 A27 1.76102 0.00019 0.00000 -0.00002 -0.00001 1.76101 A28 2.07531 -0.00011 0.00000 0.00050 0.00049 2.07580 A29 2.08661 0.00012 0.00000 0.00176 0.00175 2.08836 A30 2.00152 -0.00002 0.00000 0.00102 0.00101 2.00253 D1 1.12336 0.00005 0.00000 0.01262 0.01262 1.13598 D2 -1.64124 -0.00004 0.00000 0.01112 0.01112 -1.63011 D3 3.06396 0.00018 0.00000 0.00840 0.00839 3.07235 D4 0.29936 0.00010 0.00000 0.00690 0.00689 0.30625 D5 -0.61076 0.00011 0.00000 0.01610 0.01611 -0.59466 D6 2.90783 0.00003 0.00000 0.01460 0.01461 2.92243 D7 0.00301 -0.00003 0.00000 -0.00523 -0.00522 -0.00221 D8 -2.09563 0.00011 0.00000 -0.00440 -0.00440 -2.10004 D9 2.17184 0.00011 0.00000 -0.00497 -0.00497 2.16687 D10 -2.16590 -0.00014 0.00000 -0.00549 -0.00549 -2.17139 D11 2.01865 0.00000 0.00000 -0.00467 -0.00467 2.01398 D12 0.00293 0.00000 0.00000 -0.00523 -0.00523 -0.00230 D13 2.10186 -0.00015 0.00000 -0.00657 -0.00657 2.09529 D14 0.00322 -0.00001 0.00000 -0.00575 -0.00575 -0.00253 D15 -2.01250 -0.00001 0.00000 -0.00631 -0.00631 -2.01881 D16 -1.12558 -0.00008 0.00000 -0.00855 -0.00855 -1.13413 D17 -3.07354 0.00015 0.00000 -0.00107 -0.00106 -3.07460 D18 0.61464 -0.00043 0.00000 -0.01490 -0.01491 0.59973 D19 1.63902 -0.00002 0.00000 -0.00702 -0.00702 1.63199 D20 -0.30895 0.00021 0.00000 0.00046 0.00047 -0.30848 D21 -2.90395 -0.00037 0.00000 -0.01337 -0.01338 -2.91733 D22 0.00173 0.00001 0.00000 -0.00374 -0.00374 -0.00201 D23 2.09942 -0.00001 0.00000 -0.00487 -0.00487 2.09455 D24 -2.16899 -0.00005 0.00000 -0.00323 -0.00323 -2.17222 D25 2.17259 0.00006 0.00000 -0.00450 -0.00450 2.16810 D26 -2.01290 0.00003 0.00000 -0.00563 -0.00563 -2.01853 D27 0.00188 -0.00001 0.00000 -0.00399 -0.00399 -0.00211 D28 -2.09573 0.00001 0.00000 -0.00288 -0.00288 -2.09861 D29 0.00197 -0.00001 0.00000 -0.00401 -0.00401 -0.00204 D30 2.01674 -0.00005 0.00000 -0.00237 -0.00237 2.01437 D31 1.12486 0.00007 0.00000 0.01074 0.01074 1.13560 D32 -1.63875 0.00000 0.00000 0.00830 0.00830 -1.63045 D33 -0.61525 0.00042 0.00000 0.01691 0.01691 -0.59834 D34 2.90432 0.00034 0.00000 0.01446 0.01447 2.91880 D35 3.07368 -0.00018 0.00000 0.00256 0.00254 3.07622 D36 0.31006 -0.00026 0.00000 0.00011 0.00010 0.31017 D37 -1.12721 -0.00001 0.00000 -0.00617 -0.00616 -1.13337 D38 0.60804 -0.00011 0.00000 -0.01104 -0.01105 0.59699 D39 -3.06638 -0.00017 0.00000 -0.00403 -0.00402 -3.07039 D40 1.63638 0.00009 0.00000 -0.00374 -0.00374 1.63264 D41 -2.91156 -0.00002 0.00000 -0.00861 -0.00862 -2.92018 D42 -0.30279 -0.00007 0.00000 -0.00159 -0.00159 -0.30438 Item Value Threshold Converged? Maximum Force 0.001044 0.000015 NO RMS Force 0.000227 0.000010 NO Maximum Displacement 0.023199 0.000060 NO RMS Displacement 0.005434 0.000040 NO Predicted change in Energy=-1.987187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868348 2.245261 1.390990 2 6 0 0.559395 0.950781 1.760613 3 6 0 0.648580 -0.097286 0.865556 4 6 0 -0.848559 0.370188 -0.590803 5 6 0 -1.384195 1.555704 -0.126826 6 6 0 -0.632282 2.712576 -0.063242 7 1 0 0.727488 3.046380 2.092088 8 1 0 -0.074241 0.817216 2.620665 9 1 0 -2.256660 1.494749 0.500975 10 1 0 0.114432 2.889104 -0.815120 11 1 0 -1.058990 3.600804 0.363560 12 1 0 1.651604 2.407751 0.673932 13 1 0 0.342109 -1.081145 1.167495 14 1 0 1.422074 -0.077273 0.120346 15 1 0 -0.116204 0.405281 -1.375953 16 1 0 -1.441925 -0.524573 -0.570782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381214 0.000000 3 C 2.410790 1.381132 0.000000 4 C 3.223534 2.801532 2.140313 0.000000 5 C 2.802356 2.775950 2.801674 1.381170 0.000000 6 C 2.141276 2.801868 3.224686 2.410784 1.381220 7 H 1.073858 2.128301 3.375388 4.104124 3.406597 8 H 2.107104 1.076580 2.106939 3.333606 3.132100 9 H 3.334826 3.132532 3.332854 2.106980 1.076589 10 H 2.418644 3.254149 3.468215 2.706033 2.120752 11 H 2.570552 3.404930 4.104104 3.375199 2.128067 12 H 1.074274 2.120509 2.705178 3.464395 3.253194 13 H 3.375183 2.127846 1.073811 2.572094 3.407105 14 H 2.704683 2.119336 1.074258 2.421101 3.256202 15 H 3.465666 3.254543 2.421122 1.074261 2.119338 16 H 4.105836 3.408424 2.572130 1.073816 2.127906 6 7 8 9 10 6 C 0.000000 7 H 2.570185 0.000000 8 H 3.332740 2.427207 0.000000 9 H 2.107141 3.720798 3.116904 0.000000 10 H 1.074274 2.975304 4.016583 3.049329 0.000000 11 H 1.073866 2.546900 3.716533 2.426677 1.809066 12 H 2.419190 1.809144 3.049280 4.017214 2.193598 13 H 4.105663 4.247335 2.426690 3.719285 4.443589 14 H 3.469487 3.758646 3.048058 4.018608 3.374080 15 H 2.704285 4.440105 4.018010 3.048171 2.556776 16 H 3.375241 4.954689 3.722404 2.426957 3.759673 11 12 13 14 15 11 H 0.000000 12 H 2.977755 0.000000 13 H 4.952781 3.759093 0.000000 14 H 4.443318 2.556264 1.808481 0.000000 15 H 3.758472 3.367055 2.981382 2.199561 0.000000 16 H 4.247160 4.440468 2.552285 2.979971 1.808442 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 1.069109 1.206411 -0.180113 2 6 0 1.387832 0.001837 0.415848 3 6 0 1.071838 -1.204376 -0.178056 4 6 0 -1.068473 -1.206453 -0.180119 5 6 0 -1.388115 -0.002051 0.415595 6 6 0 -1.072165 1.204327 -0.178201 7 1 0 1.271270 2.125488 0.337188 8 1 0 1.557969 0.002839 1.478898 9 1 0 -1.558929 -0.003271 1.478546 10 1 0 -1.099046 1.279113 -1.249532 11 1 0 -1.275624 2.121749 0.341539 12 1 0 1.094550 1.278534 -1.251661 13 1 0 1.278193 -2.121840 0.340352 14 1 0 1.102554 -1.277716 -1.249368 15 1 0 -1.097006 -1.277662 -1.251638 16 1 0 -1.274085 -2.125407 0.335950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379772 3.7603253 2.3832926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8939780878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602792976 A.U. after 11 cycles Convg = 0.5036D-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 -0.000316396 0.000027560 0.000371757 2 6 0.000289512 0.000551663 0.000002607 3 6 -0.000226479 -0.000466637 -0.000293138 4 6 0.000057241 -0.000543650 0.000023524 5 6 0.000222286 0.000511860 -0.000117130 6 6 -0.000320476 0.000105072 0.000337205 7 1 0.000105553 0.000024142 0.000046714 8 1 0.000310837 0.000023957 -0.000015292 9 1 0.000038723 0.000102087 -0.000290945 10 1 -0.000145107 -0.000042478 -0.000051132 11 1 -0.000033552 0.000086444 -0.000113716 12 1 0.000053883 -0.000070401 0.000136964 13 1 -0.000081498 -0.000096777 -0.000028847 14 1 -0.000061332 -0.000019443 -0.000118558 15 1 0.000089728 -0.000059647 0.000026254 16 1 0.000017077 -0.000133751 0.000083731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551663 RMS 0.000213513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000656375 RMS 0.000159868 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12099 0.00420 0.01388 0.01709 0.02052 Eigenvalues --- 0.02123 0.04136 0.05058 0.05313 0.05503 Eigenvalues --- 0.06280 0.06315 0.06467 0.06636 0.06972 Eigenvalues --- 0.07872 0.08041 0.08145 0.08277 0.08689 Eigenvalues --- 0.09819 0.09981 0.14944 0.14955 0.15895 Eigenvalues --- 0.17026 0.19218 0.26194 0.36002 0.36030 Eigenvalues --- 0.36030 0.36046 0.36058 0.36058 0.36059 Eigenvalues --- 0.36128 0.36369 0.37050 0.39290 0.40560 Eigenvalues --- 0.41514 0.503041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58786 -0.58494 -0.17868 -0.17604 0.15548 R5 D4 D42 D3 D39 1 0.15356 -0.14949 0.13948 -0.12393 0.11517 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05779 -0.17604 0.00051 -0.12099 2 R2 -0.54928 0.58786 0.00009 0.00420 3 R3 0.00340 -0.00447 -0.00006 0.01388 4 R4 0.00277 -0.00474 -0.00032 0.01709 5 R5 -0.06030 0.15356 -0.00006 0.02052 6 R6 -0.00003 0.00643 0.00006 0.02123 7 R7 0.62589 -0.58494 0.00001 0.04136 8 R8 -0.00424 0.00155 0.00007 0.05058 9 R9 -0.00358 0.00283 -0.00004 0.05313 10 R10 -0.06266 0.15548 -0.00025 0.05503 11 R11 -0.00358 0.00317 0.00002 0.06280 12 R12 -0.00424 0.00196 -0.00009 0.06315 13 R13 0.05578 -0.17868 -0.00001 0.06467 14 R14 -0.00003 0.00488 -0.00001 0.06636 15 R15 0.00277 -0.00517 -0.00010 0.06972 16 R16 0.00340 -0.00431 -0.00001 0.07872 17 A1 0.11486 -0.09205 -0.00006 0.08041 18 A2 -0.04287 0.03610 -0.00016 0.08145 19 A3 -0.01741 0.03123 0.00000 0.08277 20 A4 0.03898 -0.01206 0.00001 0.08689 21 A5 -0.00530 -0.06778 0.00008 0.09819 22 A6 -0.01666 0.01988 0.00000 0.09981 23 A7 -0.00040 -0.00529 0.00003 0.14944 24 A8 -0.01106 0.00563 0.00004 0.14955 25 A9 0.00699 0.00764 -0.00005 0.15895 26 A10 -0.08800 0.10175 0.00019 0.17026 27 A11 0.03830 -0.03552 0.00003 0.19218 28 A12 0.02156 -0.01133 0.00084 0.26194 29 A13 -0.03669 -0.00951 0.00012 0.36002 30 A14 -0.02521 0.01250 0.00000 0.36030 31 A15 0.01782 -0.00788 -0.00001 0.36030 32 A16 -0.09827 0.10705 0.00000 0.36046 33 A17 -0.03016 0.01502 -0.00003 0.36058 34 A18 -0.02213 -0.01666 0.00001 0.36058 35 A19 0.02386 -0.01790 -0.00005 0.36059 36 A20 0.03552 -0.02851 0.00007 0.36128 37 A21 0.01898 -0.00919 -0.00002 0.36369 38 A22 -0.00605 -0.00602 -0.00029 0.37050 39 A23 0.00949 0.01104 0.00000 0.39290 40 A24 -0.00837 0.00231 0.00088 0.40560 41 A25 0.14009 -0.10077 -0.00001 0.41514 42 A26 -0.01364 -0.06560 0.00034 0.50304 43 A27 0.03136 -0.01167 0.000001000.00000 44 A28 -0.01845 0.02659 0.000001000.00000 45 A29 -0.04567 0.04393 0.000001000.00000 46 A30 -0.01827 0.01971 0.000001000.00000 47 D1 0.02272 -0.06144 0.000001000.00000 48 D2 0.03464 -0.08700 0.000001000.00000 49 D3 0.13146 -0.12393 0.000001000.00000 50 D4 0.14339 -0.14949 0.000001000.00000 51 D5 -0.03390 0.06387 0.000001000.00000 52 D6 -0.02198 0.03831 0.000001000.00000 53 D7 -0.00132 0.01029 0.000001000.00000 54 D8 -0.00137 0.01814 0.000001000.00000 55 D9 0.01671 0.01406 0.000001000.00000 56 D10 -0.01556 0.01180 0.000001000.00000 57 D11 -0.01561 0.01965 0.000001000.00000 58 D12 0.00247 0.01557 0.000001000.00000 59 D13 -0.00193 0.00809 0.000001000.00000 60 D14 -0.00198 0.01593 0.000001000.00000 61 D15 0.01609 0.01186 0.000001000.00000 62 D16 0.08424 -0.04579 0.000001000.00000 63 D17 0.17351 -0.08854 0.000001000.00000 64 D18 0.00892 0.02599 0.000001000.00000 65 D19 0.06861 -0.02065 0.000001000.00000 66 D20 0.15788 -0.06340 0.000001000.00000 67 D21 -0.00671 0.05114 0.000001000.00000 68 D22 -0.00288 0.00684 0.000001000.00000 69 D23 -0.00339 0.01066 0.000001000.00000 70 D24 0.00642 0.00262 0.000001000.00000 71 D25 -0.01111 0.00422 0.000001000.00000 72 D26 -0.01161 0.00804 0.000001000.00000 73 D27 -0.00181 -0.00001 0.000001000.00000 74 D28 -0.00316 -0.00218 0.000001000.00000 75 D29 -0.00366 0.00164 0.000001000.00000 76 D30 0.00614 -0.00640 0.000001000.00000 77 D31 -0.09561 0.04562 0.000001000.00000 78 D32 -0.07920 0.02311 0.000001000.00000 79 D33 -0.00906 -0.03014 0.000001000.00000 80 D34 0.00735 -0.05265 0.000001000.00000 81 D35 -0.17531 0.08653 0.000001000.00000 82 D36 -0.15890 0.06401 0.000001000.00000 83 D37 -0.02116 0.05080 0.000001000.00000 84 D38 0.04034 -0.07872 0.000001000.00000 85 D39 -0.13675 0.11517 0.000001000.00000 86 D40 -0.03391 0.07511 0.000001000.00000 87 D41 0.02759 -0.05441 0.000001000.00000 88 D42 -0.14949 0.13948 0.000001000.00000 RFO step: Lambda0=2.129763127D-06 Lambda=-1.60249836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340990 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61012 -0.00011 0.00000 0.00122 0.00122 2.61134 R2 4.04643 0.00035 0.00000 -0.00796 -0.00797 4.03846 R3 2.02930 0.00003 0.00000 0.00020 0.00020 2.02950 R4 2.03008 -0.00006 0.00000 -0.00005 -0.00005 2.03004 R5 2.60996 0.00066 0.00000 0.00078 0.00078 2.61074 R6 2.03444 -0.00020 0.00000 -0.00035 -0.00035 2.03410 R7 4.04461 -0.00023 0.00000 -0.00376 -0.00376 4.04085 R8 2.02921 0.00010 0.00000 0.00031 0.00031 2.02952 R9 2.03005 0.00004 0.00000 0.00011 0.00011 2.03016 R10 2.61003 0.00060 0.00000 0.00079 0.00079 2.61082 R11 2.03006 0.00004 0.00000 0.00009 0.00009 2.03014 R12 2.02922 0.00010 0.00000 0.00032 0.00032 2.02953 R13 2.61013 -0.00006 0.00000 0.00113 0.00113 2.61126 R14 2.03446 -0.00021 0.00000 -0.00038 -0.00038 2.03408 R15 2.03008 -0.00007 0.00000 -0.00004 -0.00004 2.03004 R16 2.02931 0.00004 0.00000 0.00019 0.00019 2.02950 A1 1.80238 -0.00003 0.00000 0.00253 0.00253 1.80491 A2 2.08877 0.00002 0.00000 -0.00091 -0.00092 2.08785 A3 2.07541 -0.00008 0.00000 -0.00127 -0.00128 2.07413 A4 1.76059 0.00019 0.00000 0.00299 0.00299 1.76358 A5 1.59544 -0.00003 0.00000 0.00102 0.00103 1.59646 A6 2.00268 -0.00001 0.00000 -0.00119 -0.00119 2.00148 A7 2.12154 0.00042 0.00000 0.00102 0.00101 2.12256 A8 2.05072 -0.00024 0.00000 -0.00058 -0.00058 2.05014 A9 2.05057 -0.00017 0.00000 -0.00033 -0.00033 2.05024 A10 1.80293 0.00001 0.00000 0.00130 0.00130 1.80423 A11 2.08820 0.00001 0.00000 0.00006 0.00006 2.08826 A12 2.07364 0.00006 0.00000 0.00043 0.00043 2.07407 A13 1.76380 0.00005 0.00000 -0.00008 -0.00008 1.76372 A14 1.59836 -0.00018 0.00000 -0.00146 -0.00146 1.59691 A15 2.00163 -0.00001 0.00000 -0.00044 -0.00044 2.00119 A16 1.80305 0.00000 0.00000 0.00140 0.00140 1.80444 A17 1.59839 -0.00016 0.00000 -0.00183 -0.00183 1.59656 A18 1.76384 0.00003 0.00000 0.00025 0.00025 1.76409 A19 2.07358 0.00004 0.00000 0.00050 0.00050 2.07408 A20 2.08824 0.00003 0.00000 -0.00007 -0.00007 2.08816 A21 2.00155 -0.00001 0.00000 -0.00041 -0.00041 2.00114 A22 2.12148 0.00044 0.00000 0.00087 0.00086 2.12234 A23 2.05057 -0.00018 0.00000 -0.00016 -0.00016 2.05041 A24 2.05076 -0.00026 0.00000 -0.00063 -0.00063 2.05012 A25 1.80285 -0.00005 0.00000 0.00176 0.00175 1.80460 A26 1.59486 -0.00001 0.00000 0.00199 0.00199 1.59686 A27 1.76101 0.00019 0.00000 0.00230 0.00230 1.76331 A28 2.07580 -0.00009 0.00000 -0.00202 -0.00202 2.07378 A29 2.08836 0.00003 0.00000 -0.00007 -0.00008 2.08828 A30 2.00253 -0.00001 0.00000 -0.00103 -0.00104 2.00149 D1 1.13598 -0.00022 0.00000 -0.00630 -0.00631 1.12967 D2 -1.63011 -0.00020 0.00000 -0.00653 -0.00653 -1.63665 D3 3.07235 0.00000 0.00000 -0.00124 -0.00125 3.07110 D4 0.30625 0.00002 0.00000 -0.00147 -0.00147 0.30478 D5 -0.59466 -0.00015 0.00000 -0.00861 -0.00861 -0.60327 D6 2.92243 -0.00013 0.00000 -0.00884 -0.00884 2.91360 D7 -0.00221 0.00000 0.00000 0.00426 0.00426 0.00204 D8 -2.10004 0.00010 0.00000 0.00549 0.00549 -2.09454 D9 2.16687 0.00010 0.00000 0.00583 0.00583 2.17270 D10 -2.17139 -0.00009 0.00000 0.00301 0.00301 -2.16837 D11 2.01398 0.00001 0.00000 0.00425 0.00425 2.01822 D12 -0.00230 0.00000 0.00000 0.00459 0.00458 0.00228 D13 2.09529 -0.00009 0.00000 0.00364 0.00364 2.09894 D14 -0.00253 0.00001 0.00000 0.00488 0.00488 0.00235 D15 -2.01881 0.00000 0.00000 0.00522 0.00522 -2.01359 D16 -1.13413 0.00018 0.00000 0.00293 0.00293 -1.13120 D17 -3.07460 0.00011 0.00000 0.00209 0.00209 -3.07251 D18 0.59973 -0.00001 0.00000 0.00212 0.00212 0.60185 D19 1.63199 0.00015 0.00000 0.00311 0.00311 1.63510 D20 -0.30848 0.00008 0.00000 0.00227 0.00227 -0.30621 D21 -2.91733 -0.00004 0.00000 0.00230 0.00229 -2.91504 D22 -0.00201 0.00001 0.00000 0.00369 0.00369 0.00168 D23 2.09455 0.00001 0.00000 0.00392 0.00392 2.09847 D24 -2.17222 -0.00003 0.00000 0.00311 0.00311 -2.16911 D25 2.16810 0.00005 0.00000 0.00424 0.00424 2.17234 D26 -2.01853 0.00004 0.00000 0.00447 0.00447 -2.01406 D27 -0.00211 0.00000 0.00000 0.00366 0.00366 0.00155 D28 -2.09861 0.00000 0.00000 0.00345 0.00345 -2.09516 D29 -0.00204 0.00000 0.00000 0.00367 0.00367 0.00163 D30 2.01437 -0.00004 0.00000 0.00286 0.00286 2.01723 D31 1.13560 -0.00018 0.00000 -0.00577 -0.00577 1.12983 D32 -1.63045 -0.00015 0.00000 -0.00585 -0.00585 -1.63630 D33 -0.59834 0.00000 0.00000 -0.00460 -0.00460 -0.60293 D34 2.91880 0.00002 0.00000 -0.00467 -0.00467 2.91412 D35 3.07622 -0.00014 0.00000 -0.00450 -0.00451 3.07171 D36 0.31017 -0.00011 0.00000 -0.00458 -0.00458 0.30558 D37 -1.13337 0.00019 0.00000 0.00159 0.00159 -1.13178 D38 0.59699 0.00012 0.00000 0.00434 0.00434 0.60133 D39 -3.07039 -0.00002 0.00000 -0.00247 -0.00246 -3.07286 D40 1.63264 0.00018 0.00000 0.00176 0.00177 1.63441 D41 -2.92018 0.00011 0.00000 0.00452 0.00452 -2.91566 D42 -0.30438 -0.00003 0.00000 -0.00229 -0.00229 -0.30667 Item Value Threshold Converged? Maximum Force 0.000656 0.000015 NO RMS Force 0.000160 0.000010 NO Maximum Displacement 0.010830 0.000060 NO RMS Displacement 0.003409 0.000040 NO Predicted change in Energy=-6.953830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865192 2.246839 1.391822 2 6 0 0.560961 0.950232 1.760324 3 6 0 0.648738 -0.097037 0.863556 4 6 0 -0.849568 0.368846 -0.589187 5 6 0 -1.383865 1.556566 -0.128066 6 6 0 -0.629771 2.712626 -0.062536 7 1 0 0.723759 3.045785 2.095440 8 1 0 -0.068510 0.813969 2.622779 9 1 0 -2.258525 1.498344 0.496585 10 1 0 0.116709 2.887310 -0.815046 11 1 0 -1.057311 3.602592 0.360040 12 1 0 1.650650 2.411842 0.677789 13 1 0 0.343981 -1.081705 1.165179 14 1 0 1.420096 -0.075853 0.116086 15 1 0 -0.117498 0.400462 -1.374812 16 1 0 -1.444063 -0.525300 -0.566459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381862 0.000000 3 C 2.412400 1.381546 0.000000 4 C 3.223609 2.801393 2.138323 0.000000 5 C 2.800856 2.777770 2.801641 1.381588 0.000000 6 C 2.137061 2.801195 3.222800 2.412255 1.381819 7 H 1.073963 2.128415 3.376463 4.104702 3.406440 8 H 2.107172 1.076397 2.106951 3.335403 3.138273 9 H 3.334563 3.137988 3.336478 2.107090 1.076387 10 H 2.416753 3.253023 3.465124 2.706910 2.120033 11 H 2.568785 3.408022 4.105044 3.376581 2.128640 12 H 1.074250 2.120285 2.707917 3.468451 3.254102 13 H 3.376720 2.128391 1.073976 2.570303 3.408579 14 H 2.707456 2.120019 1.074315 2.417962 3.253706 15 H 3.468292 3.254479 2.417626 1.074306 2.120057 16 H 4.105153 3.407526 2.570636 1.073983 2.128375 6 7 8 9 10 6 C 0.000000 7 H 2.569027 0.000000 8 H 3.336290 2.426269 0.000000 9 H 2.107115 3.720878 3.128137 0.000000 10 H 1.074253 2.977340 4.018916 3.048170 0.000000 11 H 1.073965 2.548304 3.724800 2.426813 1.808529 12 H 2.416376 1.808520 3.048228 4.018578 2.192624 13 H 4.105170 4.248034 2.426588 3.725146 4.441399 14 H 3.465469 3.761297 3.048153 4.019344 3.368406 15 H 2.707507 4.443883 4.019220 3.048191 2.559805 16 H 3.376562 4.953566 3.722503 2.426632 3.760812 11 12 13 14 15 11 H 0.000000 12 H 2.975214 0.000000 13 H 4.955251 3.761623 0.000000 14 H 4.441623 2.560721 1.808413 0.000000 15 H 3.761196 3.374192 2.976800 2.194048 0.000000 16 H 4.248232 4.444346 2.550541 2.978469 1.808383 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 1.069311 1.205774 -0.177751 2 6 0 1.388928 -0.001153 0.414461 3 6 0 1.068330 -1.206626 -0.179444 4 6 0 -1.069993 -1.205664 -0.177705 5 6 0 -1.388841 0.001069 0.414677 6 6 0 -1.067749 1.206588 -0.179501 7 1 0 1.275002 2.122966 0.341717 8 1 0 1.564353 -0.001981 1.476466 9 1 0 -1.563781 0.002132 1.476752 10 1 0 -1.094838 1.279268 -1.250950 11 1 0 -1.273298 2.125171 0.337565 12 1 0 1.097785 1.280948 -1.248989 13 1 0 1.274248 -2.125067 0.337750 14 1 0 1.095476 -1.279772 -1.250921 15 1 0 -1.098572 -1.280534 -1.249018 16 1 0 -1.276290 -2.123058 0.341207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352118 3.7638735 2.3828703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8874595518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800592 A.U. after 10 cycles Convg = 0.7941D-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 -0.000110795 -0.000096228 0.000148507 2 6 0.000193736 0.000029278 -0.000233097 3 6 0.000155074 -0.000040120 0.000345618 4 6 -0.000333545 0.000114333 -0.000132229 5 6 0.000253484 0.000005762 -0.000194259 6 6 -0.000177555 -0.000076241 0.000086849 7 1 0.000053498 -0.000022190 0.000026104 8 1 0.000053015 -0.000005324 -0.000010721 9 1 -0.000009327 0.000004951 -0.000071591 10 1 -0.000006344 0.000019044 -0.000026552 11 1 -0.000031955 -0.000020465 -0.000024597 12 1 0.000013877 -0.000010031 -0.000004186 13 1 -0.000030302 0.000030433 0.000012540 14 1 -0.000068977 0.000037323 -0.000034335 15 1 0.000046496 0.000005718 0.000074517 16 1 -0.000000382 0.000023758 0.000037432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345618 RMS 0.000112257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225080 RMS 0.000061578 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 --- -0.12147 0.00592 0.01289 0.01674 0.01827 Eigenvalues --- 0.02071 0.04136 0.05036 0.05304 0.05662 Eigenvalues --- 0.06288 0.06452 0.06528 0.06676 0.06982 Eigenvalues --- 0.07859 0.07977 0.08271 0.08294 0.08696 Eigenvalues --- 0.09837 0.10007 0.14945 0.14960 0.15921 Eigenvalues --- 0.16585 0.19221 0.25012 0.36021 0.36030 Eigenvalues --- 0.36030 0.36046 0.36057 0.36058 0.36059 Eigenvalues --- 0.36134 0.36369 0.36981 0.39290 0.40632 Eigenvalues --- 0.41522 0.508071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 D4 1 0.60379 -0.55504 -0.18184 -0.17895 -0.15638 R10 R5 D42 D3 D39 1 0.15112 0.14864 0.14596 -0.12163 0.11152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05786 -0.17895 -0.00008 -0.12147 2 R2 -0.54913 0.60379 -0.00010 0.00592 3 R3 0.00342 -0.00544 0.00008 0.01289 4 R4 0.00277 -0.00600 0.00007 0.01674 5 R5 -0.06014 0.14864 0.00003 0.01827 6 R6 -0.00004 0.00748 0.00000 0.02071 7 R7 0.62639 -0.55504 0.00000 0.04136 8 R8 -0.00422 0.00098 0.00000 0.05036 9 R9 -0.00357 0.00263 0.00002 0.05304 10 R10 -0.06257 0.15112 0.00006 0.05662 11 R11 -0.00357 0.00286 -0.00001 0.06288 12 R12 -0.00422 0.00150 -0.00002 0.06452 13 R13 0.05581 -0.18184 -0.00005 0.06528 14 R14 -0.00004 0.00573 -0.00001 0.06676 15 R15 0.00278 -0.00625 -0.00002 0.06982 16 R16 0.00342 -0.00539 -0.00002 0.07859 17 A1 0.11455 -0.09173 -0.00004 0.07977 18 A2 -0.04335 0.03735 0.00001 0.08271 19 A3 -0.01788 0.03433 0.00001 0.08294 20 A4 0.03925 -0.01297 0.00000 0.08696 21 A5 -0.00491 -0.08138 0.00002 0.09837 22 A6 -0.01695 0.02380 -0.00001 0.10007 23 A7 -0.00055 -0.00490 0.00000 0.14945 24 A8 -0.01088 0.00720 -0.00001 0.14960 25 A9 0.00708 0.00867 -0.00001 0.15921 26 A10 -0.08825 0.09940 0.00022 0.16585 27 A11 0.03843 -0.03713 0.00003 0.19221 28 A12 0.02146 -0.00854 0.00032 0.25012 29 A13 -0.03669 -0.01064 -0.00004 0.36021 30 A14 -0.02486 0.01584 0.00000 0.36030 31 A15 0.01775 -0.00878 0.00001 0.36030 32 A16 -0.09856 0.10463 0.00000 0.36046 33 A17 -0.02985 0.01695 0.00000 0.36057 34 A18 -0.02205 -0.01561 0.00000 0.36058 35 A19 0.02389 -0.01554 0.00001 0.36059 36 A20 0.03552 -0.02966 0.00000 0.36134 37 A21 0.01892 -0.01056 0.00000 0.36369 38 A22 -0.00574 -0.00836 -0.00009 0.36981 39 A23 0.00934 0.01302 0.00000 0.39290 40 A24 -0.00843 0.00589 0.00004 0.40632 41 A25 0.13988 -0.10023 0.00000 0.41522 42 A26 -0.01324 -0.07853 -0.00037 0.50807 43 A27 0.03158 -0.01332 0.000001000.00000 44 A28 -0.01885 0.02833 0.000001000.00000 45 A29 -0.04625 0.04643 0.000001000.00000 46 A30 -0.01854 0.02354 0.000001000.00000 47 D1 0.02293 -0.05882 0.000001000.00000 48 D2 0.03454 -0.09358 0.000001000.00000 49 D3 0.13164 -0.12163 0.000001000.00000 50 D4 0.14325 -0.15638 0.000001000.00000 51 D5 -0.03369 0.08129 0.000001000.00000 52 D6 -0.02208 0.04653 0.000001000.00000 53 D7 -0.00097 0.01089 0.000001000.00000 54 D8 -0.00103 0.02107 0.000001000.00000 55 D9 0.01717 0.01647 0.000001000.00000 56 D10 -0.01550 0.01182 0.000001000.00000 57 D11 -0.01556 0.02200 0.000001000.00000 58 D12 0.00264 0.01740 0.000001000.00000 59 D13 -0.00175 0.00757 0.000001000.00000 60 D14 -0.00182 0.01775 0.000001000.00000 61 D15 0.01639 0.01315 0.000001000.00000 62 D16 0.08357 -0.04573 0.000001000.00000 63 D17 0.17300 -0.08468 0.000001000.00000 64 D18 0.00845 0.02959 0.000001000.00000 65 D19 0.06828 -0.01128 0.000001000.00000 66 D20 0.15771 -0.05023 0.000001000.00000 67 D21 -0.00683 0.06404 0.000001000.00000 68 D22 -0.00289 0.00458 0.000001000.00000 69 D23 -0.00323 0.01089 0.000001000.00000 70 D24 0.00666 0.00204 0.000001000.00000 71 D25 -0.01123 -0.00116 0.000001000.00000 72 D26 -0.01157 0.00515 0.000001000.00000 73 D27 -0.00167 -0.00371 0.000001000.00000 74 D28 -0.00318 -0.00784 0.000001000.00000 75 D29 -0.00352 -0.00153 0.000001000.00000 76 D30 0.00637 -0.01039 0.000001000.00000 77 D31 -0.09513 0.04904 0.000001000.00000 78 D32 -0.07901 0.01606 0.000001000.00000 79 D33 -0.00873 -0.02841 0.000001000.00000 80 D34 0.00738 -0.06139 0.000001000.00000 81 D35 -0.17496 0.08904 0.000001000.00000 82 D36 -0.15885 0.05606 0.000001000.00000 83 D37 -0.02144 0.04658 0.000001000.00000 84 D38 0.04002 -0.09715 0.000001000.00000 85 D39 -0.13707 0.11152 0.000001000.00000 86 D40 -0.03391 0.08102 0.000001000.00000 87 D41 0.02755 -0.06271 0.000001000.00000 88 D42 -0.14954 0.14596 0.000001000.00000 RFO step: Lambda0=4.652656357D-08 Lambda=-3.54493658D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212082 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 -0.00015 0.00000 -0.00053 -0.00053 2.61081 R2 4.03846 0.00014 0.00000 0.00361 0.00361 4.04207 R3 2.02950 -0.00001 0.00000 -0.00007 -0.00007 2.02943 R4 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R5 2.61074 -0.00017 0.00000 -0.00081 -0.00081 2.60993 R6 2.03410 -0.00004 0.00000 0.00000 0.00000 2.03409 R7 4.04085 0.00023 0.00000 0.00456 0.00456 4.04540 R8 2.02952 -0.00002 0.00000 -0.00009 -0.00009 2.02943 R9 2.03016 -0.00002 0.00000 -0.00016 -0.00016 2.03000 R10 2.61082 -0.00018 0.00000 -0.00066 -0.00066 2.61016 R11 2.03014 -0.00002 0.00000 -0.00016 -0.00016 2.02998 R12 2.02953 -0.00002 0.00000 -0.00011 -0.00011 2.02943 R13 2.61126 -0.00014 0.00000 -0.00068 -0.00068 2.61058 R14 2.03408 -0.00003 0.00000 -0.00002 -0.00002 2.03405 R15 2.03004 0.00002 0.00000 0.00005 0.00005 2.03009 R16 2.02950 -0.00001 0.00000 -0.00013 -0.00013 2.02937 A1 1.80491 0.00001 0.00000 -0.00005 -0.00005 1.80485 A2 2.08785 -0.00003 0.00000 -0.00043 -0.00043 2.08742 A3 2.07413 0.00000 0.00000 0.00044 0.00044 2.07457 A4 1.76358 0.00008 0.00000 0.00121 0.00121 1.76479 A5 1.59646 -0.00004 0.00000 -0.00157 -0.00157 1.59490 A6 2.00148 0.00000 0.00000 0.00020 0.00020 2.00168 A7 2.12256 0.00013 0.00000 0.00127 0.00127 2.12383 A8 2.05014 -0.00007 0.00000 -0.00006 -0.00006 2.05008 A9 2.05024 -0.00007 0.00000 -0.00022 -0.00022 2.05001 A10 1.80423 0.00000 0.00000 -0.00050 -0.00050 1.80373 A11 2.08826 -0.00001 0.00000 0.00023 0.00023 2.08849 A12 2.07407 0.00001 0.00000 0.00067 0.00067 2.07474 A13 1.76372 0.00004 0.00000 -0.00067 -0.00067 1.76305 A14 1.59691 -0.00009 0.00000 -0.00191 -0.00191 1.59500 A15 2.00119 0.00002 0.00000 0.00066 0.00066 2.00185 A16 1.80444 0.00000 0.00000 -0.00019 -0.00019 1.80425 A17 1.59656 -0.00009 0.00000 -0.00247 -0.00247 1.59409 A18 1.76409 0.00004 0.00000 -0.00014 -0.00014 1.76395 A19 2.07408 0.00002 0.00000 0.00078 0.00078 2.07486 A20 2.08816 -0.00002 0.00000 0.00002 0.00002 2.08819 A21 2.00114 0.00002 0.00000 0.00061 0.00061 2.00174 A22 2.12234 0.00013 0.00000 0.00082 0.00082 2.12316 A23 2.05041 -0.00008 0.00000 0.00002 0.00002 2.05043 A24 2.05012 -0.00005 0.00000 0.00023 0.00023 2.05035 A25 1.80460 0.00002 0.00000 -0.00028 -0.00028 1.80432 A26 1.59686 -0.00004 0.00000 -0.00090 -0.00090 1.59595 A27 1.76331 0.00006 0.00000 0.00042 0.00042 1.76373 A28 2.07378 -0.00001 0.00000 -0.00040 -0.00040 2.07338 A29 2.08828 -0.00002 0.00000 0.00044 0.00044 2.08872 A30 2.00149 0.00000 0.00000 0.00032 0.00032 2.00181 D1 1.12967 -0.00008 0.00000 -0.00146 -0.00146 1.12821 D2 -1.63665 -0.00006 0.00000 -0.00438 -0.00438 -1.64103 D3 3.07110 0.00001 0.00000 -0.00021 -0.00021 3.07090 D4 0.30478 0.00003 0.00000 -0.00312 -0.00312 0.30166 D5 -0.60327 -0.00004 0.00000 0.00028 0.00028 -0.60299 D6 2.91360 -0.00001 0.00000 -0.00263 -0.00263 2.91097 D7 0.00204 -0.00001 0.00000 0.00288 0.00288 0.00492 D8 -2.09454 0.00000 0.00000 0.00360 0.00360 -2.09094 D9 2.17270 0.00000 0.00000 0.00343 0.00343 2.17613 D10 -2.16837 -0.00002 0.00000 0.00286 0.00286 -2.16551 D11 2.01822 0.00000 0.00000 0.00359 0.00359 2.02181 D12 0.00228 -0.00001 0.00000 0.00342 0.00342 0.00570 D13 2.09894 -0.00002 0.00000 0.00287 0.00287 2.10181 D14 0.00235 -0.00001 0.00000 0.00360 0.00360 0.00595 D15 -2.01359 -0.00001 0.00000 0.00342 0.00342 -2.01017 D16 -1.13120 0.00009 0.00000 -0.00086 -0.00086 -1.13206 D17 -3.07251 0.00005 0.00000 0.00021 0.00021 -3.07230 D18 0.60185 -0.00002 0.00000 -0.00321 -0.00321 0.59864 D19 1.63510 0.00007 0.00000 0.00209 0.00209 1.63719 D20 -0.30621 0.00002 0.00000 0.00316 0.00316 -0.30305 D21 -2.91504 -0.00004 0.00000 -0.00026 -0.00026 -2.91529 D22 0.00168 -0.00001 0.00000 0.00225 0.00225 0.00393 D23 2.09847 -0.00002 0.00000 0.00231 0.00231 2.10079 D24 -2.16911 -0.00001 0.00000 0.00235 0.00235 -2.16676 D25 2.17234 0.00000 0.00000 0.00202 0.00202 2.17436 D26 -2.01406 -0.00001 0.00000 0.00209 0.00209 -2.01197 D27 0.00155 0.00000 0.00000 0.00213 0.00213 0.00367 D28 -2.09516 0.00001 0.00000 0.00218 0.00218 -2.09298 D29 0.00163 0.00000 0.00000 0.00225 0.00225 0.00388 D30 2.01723 0.00001 0.00000 0.00229 0.00229 2.01952 D31 1.12983 -0.00009 0.00000 -0.00105 -0.00105 1.12878 D32 -1.63630 -0.00007 0.00000 -0.00430 -0.00430 -1.64060 D33 -0.60293 0.00002 0.00000 0.00174 0.00174 -0.60119 D34 2.91412 0.00004 0.00000 -0.00151 -0.00151 2.91262 D35 3.07171 -0.00005 0.00000 -0.00134 -0.00134 3.07037 D36 0.30558 -0.00003 0.00000 -0.00459 -0.00459 0.30099 D37 -1.13178 0.00009 0.00000 -0.00145 -0.00145 -1.13323 D38 0.60133 0.00005 0.00000 -0.00282 -0.00282 0.59851 D39 -3.07286 0.00001 0.00000 -0.00199 -0.00199 -3.07485 D40 1.63441 0.00006 0.00000 0.00176 0.00176 1.63616 D41 -2.91566 0.00003 0.00000 0.00038 0.00038 -2.91528 D42 -0.30667 -0.00002 0.00000 0.00122 0.00122 -0.30545 Item Value Threshold Converged? Maximum Force 0.000225 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.006127 0.000060 NO RMS Displacement 0.002121 0.000040 NO Predicted change in Energy=-1.749761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864962 2.246974 1.393651 2 6 0 0.561938 0.949833 1.760221 3 6 0 0.650323 -0.096898 0.863548 4 6 0 -0.851395 0.368833 -0.589272 5 6 0 -1.384007 1.557099 -0.128653 6 6 0 -0.629717 2.712637 -0.063844 7 1 0 0.722316 3.044503 2.098576 8 1 0 -0.065319 0.811778 2.624002 9 1 0 -2.260164 1.500376 0.494014 10 1 0 0.118242 2.885188 -0.815414 11 1 0 -1.056995 3.603565 0.356798 12 1 0 1.650152 2.414156 0.679833 13 1 0 0.346044 -1.081805 1.164695 14 1 0 1.419514 -0.074302 0.114014 15 1 0 -0.118557 0.398461 -1.374139 16 1 0 -1.446365 -0.524878 -0.564537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381583 0.000000 3 C 2.412637 1.381115 0.000000 4 C 3.225722 2.802711 2.140736 0.000000 5 C 2.802000 2.779087 2.803331 1.381239 0.000000 6 C 2.138971 2.802629 3.223669 2.412185 1.381457 7 H 1.073927 2.127874 3.376222 4.106130 3.407274 8 H 2.106887 1.076396 2.106426 3.337550 3.141902 9 H 3.336640 3.141757 3.340475 2.106781 1.076375 10 H 2.417618 3.252132 3.463359 2.706175 2.119485 11 H 2.570860 3.410694 4.106720 3.376508 2.128526 12 H 1.074249 2.120304 2.709022 3.471558 3.254892 13 H 3.376754 2.128101 1.073926 2.571888 3.410226 14 H 2.708011 2.119973 1.074228 2.418265 3.252704 15 H 3.470587 3.254428 2.417395 1.074219 2.120151 16 H 4.106080 3.407720 2.572682 1.073927 2.128030 6 7 8 9 10 6 C 0.000000 7 H 2.571806 0.000000 8 H 3.340108 2.425180 0.000000 9 H 2.106927 3.722114 3.135021 0.000000 10 H 1.074279 2.980205 4.020236 3.047806 0.000000 11 H 1.073898 2.551918 3.730644 2.426901 1.808681 12 H 2.416598 1.808605 3.047991 4.019962 2.191890 13 H 4.105996 4.247368 2.425789 3.729583 4.439567 14 H 3.463814 3.761850 3.047934 4.020452 3.363885 15 H 2.708057 4.446162 4.019800 3.048064 2.559699 16 H 3.376257 4.953365 3.722998 2.425789 3.760251 11 12 13 14 15 11 H 0.000000 12 H 2.974507 0.000000 13 H 4.957207 3.762649 0.000000 14 H 4.440579 2.562376 1.808682 0.000000 15 H 3.761582 3.377893 2.975352 2.191749 0.000000 16 H 4.247882 4.446886 2.552085 2.979380 1.808614 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 1.071828 1.204936 -0.176290 2 6 0 1.389615 -0.003184 0.413820 3 6 0 1.067941 -1.207694 -0.180455 4 6 0 -1.072788 -1.204608 -0.176386 5 6 0 -1.389465 0.003107 0.414343 6 6 0 -1.067137 1.207566 -0.180473 7 1 0 1.278966 2.120698 0.345048 8 1 0 1.567854 -0.005438 1.475353 9 1 0 -1.567149 0.005320 1.475948 10 1 0 -1.091978 1.278497 -1.252120 11 1 0 -1.272924 2.126956 0.334922 12 1 0 1.099904 1.282171 -1.247391 13 1 0 1.272796 -2.126656 0.336131 14 1 0 1.091794 -1.280188 -1.251969 15 1 0 -1.099951 -1.281186 -1.247528 16 1 0 -1.279270 -2.120912 0.344260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358236 3.7592949 2.3807706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8493048788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801838 A.U. after 10 cycles Convg = 0.6187D-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 -0.000134184 0.000185985 -0.000162088 2 6 0.000112033 -0.000187827 0.000082354 3 6 0.000070304 -0.000079575 0.000179559 4 6 -0.000188468 0.000017646 -0.000061500 5 6 -0.000112925 -0.000164288 -0.000187888 6 6 0.000230307 0.000084547 0.000154338 7 1 0.000052428 0.000032662 0.000000122 8 1 -0.000037198 0.000019725 -0.000055182 9 1 0.000039031 -0.000009574 0.000018875 10 1 -0.000033308 0.000077247 -0.000007199 11 1 -0.000025656 0.000001898 0.000016113 12 1 0.000013805 -0.000014443 0.000022181 13 1 0.000015940 0.000001167 0.000013602 14 1 0.000000182 0.000011032 -0.000002466 15 1 0.000008378 0.000022851 0.000014541 16 1 -0.000010670 0.000000946 -0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230307 RMS 0.000090983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217117 RMS 0.000045309 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 --- -0.11583 0.00825 0.01408 0.01682 0.01820 Eigenvalues --- 0.02066 0.04128 0.04942 0.05272 0.05458 Eigenvalues --- 0.06293 0.06410 0.06483 0.06652 0.06933 Eigenvalues --- 0.07855 0.07976 0.08217 0.08287 0.08701 Eigenvalues --- 0.09827 0.10016 0.14960 0.14976 0.15914 Eigenvalues --- 0.16355 0.19219 0.24858 0.36021 0.36030 Eigenvalues --- 0.36030 0.36044 0.36058 0.36059 0.36061 Eigenvalues --- 0.36136 0.36369 0.36957 0.39295 0.40642 Eigenvalues --- 0.41526 0.509191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60553 -0.55977 0.17609 0.17401 -0.15278 R5 D42 D4 D39 D3 1 -0.15146 -0.13679 0.13439 -0.12084 0.11635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05787 0.17401 0.00030 -0.11583 2 R2 -0.54881 -0.55977 -0.00005 0.00825 3 R3 0.00342 0.00512 -0.00005 0.01408 4 R4 0.00278 0.00572 -0.00003 0.01682 5 R5 -0.06014 -0.15146 -0.00002 0.01820 6 R6 -0.00004 -0.00845 0.00000 0.02066 7 R7 0.62677 0.60553 0.00000 0.04128 8 R8 -0.00422 -0.00084 -0.00006 0.04942 9 R9 -0.00357 -0.00298 0.00003 0.05272 10 R10 -0.06258 -0.15278 0.00006 0.05458 11 R11 -0.00357 -0.00321 0.00000 0.06293 12 R12 -0.00422 -0.00142 -0.00004 0.06410 13 R13 0.05578 0.17609 0.00002 0.06483 14 R14 -0.00004 -0.00693 -0.00001 0.06652 15 R15 0.00278 0.00627 0.00002 0.06933 16 R16 0.00341 0.00468 -0.00001 0.07855 17 A1 0.11444 0.08686 -0.00003 0.07976 18 A2 -0.04339 -0.04121 0.00005 0.08217 19 A3 -0.01780 -0.02750 0.00001 0.08287 20 A4 0.03933 0.01707 0.00000 0.08701 21 A5 -0.00490 0.06997 0.00001 0.09827 22 A6 -0.01690 -0.02022 0.00003 0.10016 23 A7 -0.00063 0.02050 0.00000 0.14960 24 A8 -0.01080 -0.01201 0.00001 0.14976 25 A9 0.00718 -0.01343 -0.00001 0.15914 26 A10 -0.08841 -0.10725 0.00011 0.16355 27 A11 0.03834 0.03731 0.00002 0.19219 28 A12 0.02122 0.01555 0.00013 0.24858 29 A13 -0.03669 0.00724 0.00000 0.36021 30 A14 -0.02474 -0.02765 0.00000 0.36030 31 A15 0.01762 0.01316 0.00000 0.36030 32 A16 -0.09872 -0.11009 0.00001 0.36044 33 A17 -0.02978 -0.03283 0.00001 0.36058 34 A18 -0.02199 0.01692 -0.00001 0.36059 35 A19 0.02371 0.02248 0.00001 0.36061 36 A20 0.03539 0.02886 0.00001 0.36136 37 A21 0.01881 0.01435 0.00000 0.36369 38 A22 -0.00552 0.02014 -0.00009 0.36957 39 A23 0.00930 -0.01636 -0.00001 0.39295 40 A24 -0.00849 -0.00782 -0.00008 0.40642 41 A25 0.13980 0.09503 0.00004 0.41526 42 A26 -0.01320 0.07177 0.00016 0.50919 43 A27 0.03159 0.01039 0.000001000.00000 44 A28 -0.01872 -0.02833 0.000001000.00000 45 A29 -0.04629 -0.04318 0.000001000.00000 46 A30 -0.01849 -0.01904 0.000001000.00000 47 D1 0.02307 0.05372 0.000001000.00000 48 D2 0.03446 0.07176 0.000001000.00000 49 D3 0.13175 0.11635 0.000001000.00000 50 D4 0.14315 0.13439 0.000001000.00000 51 D5 -0.03354 -0.07222 0.000001000.00000 52 D6 -0.02214 -0.05418 0.000001000.00000 53 D7 -0.00075 0.00960 0.000001000.00000 54 D8 -0.00076 0.00247 0.000001000.00000 55 D9 0.01741 0.00434 0.000001000.00000 56 D10 -0.01540 0.01302 0.000001000.00000 57 D11 -0.01541 0.00589 0.000001000.00000 58 D12 0.00275 0.00776 0.000001000.00000 59 D13 -0.00167 0.01568 0.000001000.00000 60 D14 -0.00168 0.00854 0.000001000.00000 61 D15 0.01648 0.01042 0.000001000.00000 62 D16 0.08326 0.03441 0.000001000.00000 63 D17 0.17284 0.08302 0.000001000.00000 64 D18 0.00808 -0.05734 0.000001000.00000 65 D19 0.06822 0.01665 0.000001000.00000 66 D20 0.15780 0.06527 0.000001000.00000 67 D21 -0.00697 -0.07510 0.000001000.00000 68 D22 -0.00293 0.01069 0.000001000.00000 69 D23 -0.00312 0.00646 0.000001000.00000 70 D24 0.00677 0.01572 0.000001000.00000 71 D25 -0.01128 0.01218 0.000001000.00000 72 D26 -0.01148 0.00794 0.000001000.00000 73 D27 -0.00158 0.01720 0.000001000.00000 74 D28 -0.00323 0.02026 0.000001000.00000 75 D29 -0.00342 0.01603 0.000001000.00000 76 D30 0.00647 0.02528 0.000001000.00000 77 D31 -0.09495 -0.05185 0.000001000.00000 78 D32 -0.07906 -0.03764 0.000001000.00000 79 D33 -0.00844 0.04546 0.000001000.00000 80 D34 0.00744 0.05968 0.000001000.00000 81 D35 -0.17487 -0.09443 0.000001000.00000 82 D36 -0.15899 -0.08022 0.000001000.00000 83 D37 -0.02159 -0.06159 0.000001000.00000 84 D38 0.03979 0.07090 0.000001000.00000 85 D39 -0.13728 -0.12084 0.000001000.00000 86 D40 -0.03386 -0.07754 0.000001000.00000 87 D41 0.02752 0.05496 0.000001000.00000 88 D42 -0.14955 -0.13679 0.000001000.00000 RFO step: Lambda0=7.541313771D-07 Lambda=-9.74730457D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086308 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.00019 0.00000 0.00001 0.00001 2.61082 R2 4.04207 -0.00009 0.00000 0.00092 0.00092 4.04299 R3 2.02943 0.00002 0.00000 0.00003 0.00003 2.02946 R4 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R5 2.60993 -0.00002 0.00000 0.00049 0.00049 2.61042 R6 2.03409 -0.00003 0.00000 0.00000 0.00000 2.03409 R7 4.04540 0.00022 0.00000 -0.00134 -0.00134 4.04406 R8 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R9 2.03000 0.00000 0.00000 0.00006 0.00006 2.03006 R10 2.61016 -0.00004 0.00000 0.00041 0.00041 2.61057 R11 2.02998 0.00000 0.00000 0.00005 0.00005 2.03003 R12 2.02943 0.00000 0.00000 0.00003 0.00003 2.02946 R13 2.61058 0.00022 0.00000 0.00009 0.00009 2.61066 R14 2.03405 -0.00002 0.00000 0.00001 0.00001 2.03406 R15 2.03009 -0.00001 0.00000 -0.00004 -0.00004 2.03005 R16 2.02937 0.00002 0.00000 0.00004 0.00004 2.02942 A1 1.80485 0.00001 0.00000 -0.00027 -0.00027 1.80459 A2 2.08742 -0.00001 0.00000 0.00026 0.00026 2.08768 A3 2.07457 0.00000 0.00000 0.00013 0.00013 2.07470 A4 1.76479 0.00001 0.00000 -0.00064 -0.00064 1.76415 A5 1.59490 0.00002 0.00000 0.00010 0.00010 1.59499 A6 2.00168 -0.00001 0.00000 0.00003 0.00003 2.00171 A7 2.12383 0.00006 0.00000 -0.00012 -0.00012 2.12371 A8 2.05008 -0.00004 0.00000 -0.00016 -0.00016 2.04992 A9 2.05001 -0.00003 0.00000 -0.00003 -0.00003 2.04999 A10 1.80373 -0.00002 0.00000 0.00029 0.00029 1.80402 A11 2.08849 0.00001 0.00000 -0.00018 -0.00018 2.08831 A12 2.07474 -0.00001 0.00000 -0.00028 -0.00028 2.07446 A13 1.76305 0.00003 0.00000 0.00045 0.00045 1.76350 A14 1.59500 0.00000 0.00000 0.00060 0.00060 1.59559 A15 2.00185 0.00000 0.00000 -0.00022 -0.00022 2.00163 A16 1.80425 -0.00003 0.00000 0.00014 0.00014 1.80439 A17 1.59409 -0.00001 0.00000 0.00082 0.00082 1.59490 A18 1.76395 0.00004 0.00000 0.00028 0.00028 1.76423 A19 2.07486 -0.00001 0.00000 -0.00031 -0.00031 2.07455 A20 2.08819 0.00000 0.00000 -0.00011 -0.00011 2.08808 A21 2.00174 0.00000 0.00000 -0.00020 -0.00021 2.00154 A22 2.12316 0.00007 0.00000 0.00006 0.00006 2.12322 A23 2.05043 -0.00004 0.00000 -0.00019 -0.00019 2.05025 A24 2.05035 -0.00003 0.00000 -0.00020 -0.00020 2.05016 A25 1.80432 0.00002 0.00000 -0.00012 -0.00012 1.80420 A26 1.59595 0.00001 0.00000 -0.00015 -0.00015 1.59580 A27 1.76373 0.00000 0.00000 -0.00045 -0.00045 1.76328 A28 2.07338 0.00001 0.00000 0.00049 0.00049 2.07386 A29 2.08872 -0.00001 0.00000 -0.00009 -0.00009 2.08864 A30 2.00181 -0.00002 0.00000 -0.00002 -0.00002 2.00180 D1 1.12821 -0.00001 0.00000 0.00058 0.00058 1.12879 D2 -1.64103 0.00003 0.00000 0.00151 0.00151 -1.63952 D3 3.07090 0.00001 0.00000 -0.00028 -0.00028 3.07061 D4 0.30166 0.00004 0.00000 0.00065 0.00065 0.30231 D5 -0.60299 -0.00003 0.00000 0.00058 0.00058 -0.60241 D6 2.91097 0.00000 0.00000 0.00151 0.00151 2.91247 D7 0.00492 -0.00002 0.00000 -0.00135 -0.00135 0.00358 D8 -2.09094 -0.00004 0.00000 -0.00179 -0.00179 -2.09273 D9 2.17613 -0.00002 0.00000 -0.00168 -0.00168 2.17445 D10 -2.16551 -0.00002 0.00000 -0.00125 -0.00125 -2.16677 D11 2.02181 -0.00004 0.00000 -0.00170 -0.00170 2.02012 D12 0.00570 -0.00002 0.00000 -0.00159 -0.00159 0.00411 D13 2.10181 -0.00001 0.00000 -0.00123 -0.00123 2.10058 D14 0.00595 -0.00003 0.00000 -0.00167 -0.00167 0.00428 D15 -2.01017 -0.00001 0.00000 -0.00156 -0.00156 -2.01173 D16 -1.13206 0.00003 0.00000 0.00035 0.00035 -1.13171 D17 -3.07230 0.00001 0.00000 -0.00033 -0.00033 -3.07262 D18 0.59864 0.00001 0.00000 0.00114 0.00114 0.59978 D19 1.63719 0.00000 0.00000 -0.00061 -0.00061 1.63658 D20 -0.30305 -0.00002 0.00000 -0.00129 -0.00129 -0.30433 D21 -2.91529 -0.00002 0.00000 0.00018 0.00018 -2.91511 D22 0.00393 -0.00001 0.00000 -0.00108 -0.00108 0.00285 D23 2.10079 -0.00002 0.00000 -0.00115 -0.00115 2.09964 D24 -2.16676 -0.00002 0.00000 -0.00114 -0.00114 -2.16789 D25 2.17436 0.00000 0.00000 -0.00097 -0.00097 2.17338 D26 -2.01197 -0.00001 0.00000 -0.00104 -0.00104 -2.01301 D27 0.00367 0.00000 0.00000 -0.00103 -0.00103 0.00264 D28 -2.09298 0.00001 0.00000 -0.00101 -0.00101 -2.09399 D29 0.00388 -0.00001 0.00000 -0.00108 -0.00108 0.00280 D30 2.01952 0.00000 0.00000 -0.00107 -0.00107 2.01845 D31 1.12878 -0.00003 0.00000 0.00055 0.00055 1.12933 D32 -1.64060 0.00000 0.00000 0.00158 0.00158 -1.63902 D33 -0.60119 -0.00001 0.00000 -0.00040 -0.00040 -0.60159 D34 2.91262 0.00002 0.00000 0.00063 0.00063 2.91325 D35 3.07037 -0.00001 0.00000 0.00095 0.00095 3.07131 D36 0.30099 0.00002 0.00000 0.00198 0.00198 0.30297 D37 -1.13323 0.00002 0.00000 0.00079 0.00079 -1.13244 D38 0.59851 0.00005 0.00000 0.00070 0.00070 0.59921 D39 -3.07485 0.00002 0.00000 0.00148 0.00148 -3.07337 D40 1.63616 -0.00001 0.00000 -0.00024 -0.00024 1.63592 D41 -2.91528 0.00002 0.00000 -0.00033 -0.00033 -2.91561 D42 -0.30545 -0.00002 0.00000 0.00045 0.00045 -0.30500 Item Value Threshold Converged? Maximum Force 0.000217 0.000015 NO RMS Force 0.000045 0.000010 NO Maximum Displacement 0.002665 0.000060 NO RMS Displacement 0.000863 0.000040 NO Predicted change in Energy=-1.103262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865573 2.246867 1.393279 2 6 0 0.561864 0.950010 1.760299 3 6 0 0.649692 -0.097159 0.863685 4 6 0 -0.850715 0.368727 -0.589395 5 6 0 -1.383989 1.556935 -0.128743 6 6 0 -0.630220 2.712856 -0.063680 7 1 0 0.723243 3.044936 2.097679 8 1 0 -0.066146 0.812776 2.623660 9 1 0 -2.259677 1.499564 0.494529 10 1 0 0.117488 2.886569 -0.815203 11 1 0 -1.057630 3.603160 0.358208 12 1 0 1.650420 2.413490 0.678972 13 1 0 0.345157 -1.081844 1.165333 14 1 0 1.419645 -0.075374 0.114865 15 1 0 -0.118005 0.399009 -1.374395 16 1 0 -1.445726 -0.525004 -0.565599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381587 0.000000 3 C 2.412785 1.381373 0.000000 4 C 3.225531 2.802558 2.140027 0.000000 5 C 2.802336 2.779061 2.802998 1.381456 0.000000 6 C 2.139456 2.802783 3.224029 2.412454 1.381504 7 H 1.073942 2.128047 3.376523 4.106069 3.407569 8 H 2.106788 1.076393 2.106636 3.337132 3.141051 9 H 3.336675 3.140904 3.339195 2.106859 1.076378 10 H 2.417900 3.252835 3.464756 2.707015 2.119808 11 H 2.570917 3.409960 4.106436 3.376732 2.128536 12 H 1.074235 2.120377 2.709047 3.470661 3.254800 13 H 3.376849 2.128233 1.073936 2.571641 3.409947 14 H 2.708162 2.120060 1.074260 2.418211 3.253328 15 H 3.470162 3.254555 2.417550 1.074247 2.120179 16 H 4.106406 3.408207 2.572290 1.073945 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.571695 0.000000 8 H 3.339203 2.425351 0.000000 9 H 2.106847 3.722375 3.133122 0.000000 10 H 1.074258 2.979413 4.019964 3.047966 0.000000 11 H 1.073922 2.551252 3.728479 2.426647 1.808673 12 H 2.417120 1.808621 3.048064 4.019718 2.192313 13 H 4.106286 4.247650 2.426000 3.728110 4.441020 14 H 3.465264 3.762029 3.048022 4.020197 3.366563 15 H 2.708178 4.445664 4.019744 3.048091 2.560489 16 H 3.376493 4.953982 3.723474 2.425956 3.760953 11 12 13 14 15 11 H 0.000000 12 H 2.975187 0.000000 13 H 4.956665 3.762662 0.000000 14 H 4.441590 2.562405 1.808588 0.000000 15 H 3.761833 3.376651 2.976183 2.192556 0.000000 16 H 4.248031 4.446326 2.552147 2.979185 1.808534 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 1.071530 1.205281 -0.176930 2 6 0 1.389582 -0.002410 0.413924 3 6 0 1.068148 -1.207500 -0.179902 4 6 0 -1.071875 -1.205085 -0.176947 5 6 0 -1.389475 0.002377 0.414311 6 6 0 -1.067923 1.207364 -0.179966 7 1 0 1.278042 2.121554 0.343789 8 1 0 1.566838 -0.003977 1.475621 9 1 0 -1.566274 0.004034 1.476068 10 1 0 -1.093193 1.279427 -1.251507 11 1 0 -1.273195 2.126309 0.336476 12 1 0 1.099116 1.281873 -1.248076 13 1 0 1.273497 -2.126089 0.337172 14 1 0 1.093220 -1.280523 -1.251384 15 1 0 -1.099334 -1.281053 -1.248153 16 1 0 -1.278639 -2.121714 0.343052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350547 3.7595346 2.3807155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8418063296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801993 A.U. after 10 cycles Convg = 0.1794D-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 -0.000089943 -0.000007753 -0.000006733 2 6 0.000102837 -0.000002038 -0.000020253 3 6 0.000014566 -0.000023873 0.000097756 4 6 -0.000097851 0.000016734 -0.000009746 5 6 0.000042121 -0.000007062 -0.000120322 6 6 0.000011470 -0.000032043 0.000082625 7 1 0.000048714 0.000006405 0.000003085 8 1 -0.000002544 0.000001100 -0.000030174 9 1 0.000014477 -0.000001349 -0.000013197 10 1 -0.000015278 0.000039071 -0.000006016 11 1 -0.000031081 -0.000010531 -0.000008657 12 1 0.000008131 -0.000020115 0.000002816 13 1 -0.000002346 0.000006704 0.000011216 14 1 -0.000010265 0.000011957 -0.000000215 15 1 0.000007396 0.000018041 0.000016170 16 1 -0.000000404 0.000004752 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120322 RMS 0.000038731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078115 RMS 0.000019642 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 --- -0.10692 0.00433 0.01295 0.01689 0.01851 Eigenvalues --- 0.02067 0.04129 0.04830 0.05288 0.05518 Eigenvalues --- 0.06292 0.06414 0.06484 0.06651 0.06963 Eigenvalues --- 0.07841 0.07945 0.08187 0.08286 0.08699 Eigenvalues --- 0.09826 0.10007 0.14954 0.14971 0.15548 Eigenvalues --- 0.15922 0.19210 0.24207 0.36018 0.36029 Eigenvalues --- 0.36030 0.36047 0.36058 0.36059 0.36062 Eigenvalues --- 0.36139 0.36369 0.36869 0.39295 0.40683 Eigenvalues --- 0.41524 0.512391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60545 -0.55916 0.17880 0.17645 -0.14817 R5 D4 D42 D3 A16 1 -0.14675 0.14079 -0.13213 0.11815 -0.11212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05785 0.17645 0.00007 -0.10692 2 R2 -0.54900 -0.55916 -0.00003 0.00433 3 R3 0.00341 0.00532 0.00001 0.01295 4 R4 0.00277 0.00602 0.00000 0.01689 5 R5 -0.06015 -0.14675 0.00001 0.01851 6 R6 -0.00004 -0.00693 0.00000 0.02067 7 R7 0.62652 0.60545 0.00000 0.04129 8 R8 -0.00422 -0.00055 -0.00001 0.04830 9 R9 -0.00357 -0.00215 0.00000 0.05288 10 R10 -0.06258 -0.14817 0.00001 0.05518 11 R11 -0.00357 -0.00247 0.00000 0.06292 12 R12 -0.00422 -0.00097 -0.00001 0.06414 13 R13 0.05578 0.17880 0.00001 0.06484 14 R14 -0.00004 -0.00570 0.00000 0.06651 15 R15 0.00278 0.00664 0.00000 0.06963 16 R16 0.00341 0.00494 -0.00001 0.07841 17 A1 0.11455 0.08463 -0.00001 0.07945 18 A2 -0.04332 -0.04010 0.00002 0.08187 19 A3 -0.01774 -0.02709 0.00000 0.08286 20 A4 0.03929 0.00964 0.00000 0.08699 21 A5 -0.00503 0.07695 -0.00001 0.09826 22 A6 -0.01687 -0.02005 0.00001 0.10007 23 A7 -0.00058 0.01511 0.00000 0.14954 24 A8 -0.01085 -0.01154 -0.00001 0.14971 25 A9 0.00712 -0.01028 0.00009 0.15548 26 A10 -0.08828 -0.10904 -0.00001 0.15922 27 A11 0.03839 0.03844 -0.00001 0.19210 28 A12 0.02132 0.01651 0.00010 0.24207 29 A13 -0.03671 0.00602 -0.00001 0.36018 30 A14 -0.02485 -0.02845 0.00000 0.36029 31 A15 0.01767 0.01319 0.00000 0.36030 32 A16 -0.09858 -0.11212 0.00000 0.36047 33 A17 -0.02987 -0.03191 0.00000 0.36058 34 A18 -0.02205 0.01428 0.00000 0.36059 35 A19 0.02378 0.02250 -0.00001 0.36062 36 A20 0.03546 0.03065 0.00000 0.36139 37 A21 0.01886 0.01463 0.00000 0.36369 38 A22 -0.00562 0.01603 -0.00004 0.36869 39 A23 0.00931 -0.01447 0.00000 0.39295 40 A24 -0.00846 -0.00737 0.00001 0.40683 41 A25 0.13988 0.09352 0.00001 0.41524 42 A26 -0.01334 0.07752 -0.00008 0.51239 43 A27 0.03158 0.00285 0.000001000.00000 44 A28 -0.01869 -0.02585 0.000001000.00000 45 A29 -0.04620 -0.04359 0.000001000.00000 46 A30 -0.01847 -0.01906 0.000001000.00000 47 D1 0.02284 0.06580 0.000001000.00000 48 D2 0.03439 0.08844 0.000001000.00000 49 D3 0.13159 0.11815 0.000001000.00000 50 D4 0.14315 0.14079 0.000001000.00000 51 D5 -0.03372 -0.06726 0.000001000.00000 52 D6 -0.02217 -0.04462 0.000001000.00000 53 D7 -0.00085 -0.00035 0.000001000.00000 54 D8 -0.00086 -0.01145 0.000001000.00000 55 D9 0.01731 -0.00990 0.000001000.00000 56 D10 -0.01547 0.00597 0.000001000.00000 57 D11 -0.01548 -0.00514 0.000001000.00000 58 D12 0.00269 -0.00359 0.000001000.00000 59 D13 -0.00173 0.00780 0.000001000.00000 60 D14 -0.00174 -0.00331 0.000001000.00000 61 D15 0.01643 -0.00176 0.000001000.00000 62 D16 0.08352 0.03080 0.000001000.00000 63 D17 0.17301 0.08166 0.000001000.00000 64 D18 0.00833 -0.06264 0.000001000.00000 65 D19 0.06831 0.00790 0.000001000.00000 66 D20 0.15780 0.05876 0.000001000.00000 67 D21 -0.00688 -0.08554 0.000001000.00000 68 D22 -0.00291 0.00324 0.000001000.00000 69 D23 -0.00315 -0.00117 0.000001000.00000 70 D24 0.00673 0.00826 0.000001000.00000 71 D25 -0.01126 0.00467 0.000001000.00000 72 D26 -0.01150 0.00026 0.000001000.00000 73 D27 -0.00162 0.00969 0.000001000.00000 74 D28 -0.00322 0.01244 0.000001000.00000 75 D29 -0.00346 0.00802 0.000001000.00000 76 D30 0.00642 0.01745 0.000001000.00000 77 D31 -0.09514 -0.04225 0.000001000.00000 78 D32 -0.07910 -0.02292 0.000001000.00000 79 D33 -0.00865 0.05516 0.000001000.00000 80 D34 0.00739 0.07449 0.000001000.00000 81 D35 -0.17500 -0.08868 0.000001000.00000 82 D36 -0.15897 -0.06935 0.000001000.00000 83 D37 -0.02135 -0.06277 0.000001000.00000 84 D38 0.04000 0.07654 0.000001000.00000 85 D39 -0.13707 -0.11135 0.000001000.00000 86 D40 -0.03377 -0.08355 0.000001000.00000 87 D41 0.02758 0.05577 0.000001000.00000 88 D42 -0.14949 -0.13213 0.000001000.00000 RFO step: Lambda0=4.249343195D-08 Lambda=-3.82838660D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095053 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00002 0.00000 -0.00016 -0.00016 2.61067 R2 4.04299 0.00002 0.00000 0.00044 0.00044 4.04343 R3 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R4 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R5 2.61042 -0.00005 0.00000 0.00002 0.00002 2.61044 R6 2.03409 -0.00002 0.00000 -0.00005 -0.00005 2.03404 R7 4.04406 0.00008 0.00000 -0.00019 -0.00019 4.04387 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R9 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R10 2.61057 -0.00005 0.00000 -0.00004 -0.00004 2.61053 R11 2.03003 -0.00001 0.00000 0.00002 0.00002 2.03005 R12 2.02946 0.00000 0.00000 -0.00001 -0.00001 2.02945 R13 2.61066 -0.00002 0.00000 -0.00009 -0.00009 2.61058 R14 2.03406 -0.00002 0.00000 -0.00003 -0.00003 2.03403 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R16 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 A1 1.80459 0.00000 0.00000 -0.00023 -0.00023 1.80435 A2 2.08768 -0.00001 0.00000 0.00027 0.00027 2.08795 A3 2.07470 0.00000 0.00000 -0.00012 -0.00012 2.07458 A4 1.76415 0.00003 0.00000 -0.00017 -0.00017 1.76398 A5 1.59499 0.00000 0.00000 0.00001 0.00001 1.59500 A6 2.00171 0.00000 0.00000 0.00004 0.00004 2.00175 A7 2.12371 0.00004 0.00000 -0.00005 -0.00005 2.12366 A8 2.04992 -0.00002 0.00000 0.00002 0.00002 2.04994 A9 2.04999 -0.00003 0.00000 -0.00004 -0.00004 2.04994 A10 1.80402 0.00000 0.00000 0.00006 0.00006 1.80408 A11 2.08831 0.00000 0.00000 -0.00007 -0.00007 2.08824 A12 2.07446 -0.00001 0.00000 -0.00021 -0.00021 2.07425 A13 1.76350 0.00002 0.00000 0.00035 0.00035 1.76385 A14 1.59559 -0.00002 0.00000 0.00017 0.00017 1.59576 A15 2.00163 0.00001 0.00000 -0.00001 -0.00001 2.00161 A16 1.80439 0.00000 0.00000 -0.00012 -0.00012 1.80428 A17 1.59490 -0.00002 0.00000 0.00044 0.00044 1.59534 A18 1.76423 0.00002 0.00000 0.00009 0.00009 1.76432 A19 2.07455 0.00000 0.00000 -0.00022 -0.00022 2.07433 A20 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A21 2.00154 0.00001 0.00000 0.00002 0.00002 2.00156 A22 2.12322 0.00005 0.00000 0.00018 0.00018 2.12340 A23 2.05025 -0.00003 0.00000 -0.00016 -0.00016 2.05008 A24 2.05016 -0.00002 0.00000 -0.00008 -0.00008 2.05008 A25 1.80420 0.00001 0.00000 -0.00005 -0.00005 1.80416 A26 1.59580 -0.00001 0.00000 -0.00029 -0.00029 1.59551 A27 1.76328 0.00003 0.00000 0.00013 0.00013 1.76341 A28 2.07386 0.00000 0.00000 0.00027 0.00027 2.07413 A29 2.08864 -0.00001 0.00000 -0.00016 -0.00016 2.08847 A30 2.00180 0.00000 0.00000 0.00001 0.00001 2.00181 D1 1.12879 -0.00002 0.00000 0.00095 0.00095 1.12974 D2 -1.63952 0.00000 0.00000 0.00118 0.00118 -1.63834 D3 3.07061 0.00001 0.00000 0.00070 0.00070 3.07131 D4 0.30231 0.00003 0.00000 0.00093 0.00093 0.30324 D5 -0.60241 -0.00002 0.00000 0.00112 0.00112 -0.60129 D6 2.91247 0.00000 0.00000 0.00135 0.00135 2.91382 D7 0.00358 -0.00001 0.00000 -0.00163 -0.00163 0.00194 D8 -2.09273 -0.00002 0.00000 -0.00182 -0.00182 -2.09455 D9 2.17445 -0.00001 0.00000 -0.00178 -0.00178 2.17267 D10 -2.16677 -0.00002 0.00000 -0.00177 -0.00177 -2.16853 D11 2.02012 -0.00002 0.00000 -0.00195 -0.00195 2.01816 D12 0.00411 -0.00002 0.00000 -0.00191 -0.00191 0.00220 D13 2.10058 -0.00002 0.00000 -0.00179 -0.00179 2.09879 D14 0.00428 -0.00002 0.00000 -0.00198 -0.00198 0.00230 D15 -2.01173 -0.00001 0.00000 -0.00193 -0.00193 -2.01366 D16 -1.13171 0.00003 0.00000 0.00036 0.00036 -1.13134 D17 -3.07262 0.00001 0.00000 -0.00008 -0.00008 -3.07270 D18 0.59978 0.00001 0.00000 0.00053 0.00053 0.60031 D19 1.63658 0.00002 0.00000 0.00014 0.00014 1.63673 D20 -0.30433 -0.00001 0.00000 -0.00030 -0.00030 -0.30463 D21 -2.91511 -0.00001 0.00000 0.00031 0.00031 -2.91480 D22 0.00285 -0.00001 0.00000 -0.00129 -0.00129 0.00156 D23 2.09964 -0.00002 0.00000 -0.00141 -0.00141 2.09823 D24 -2.16789 -0.00001 0.00000 -0.00128 -0.00128 -2.16917 D25 2.17338 0.00000 0.00000 -0.00120 -0.00120 2.17219 D26 -2.01301 -0.00001 0.00000 -0.00132 -0.00132 -2.01433 D27 0.00264 0.00000 0.00000 -0.00119 -0.00119 0.00146 D28 -2.09399 0.00001 0.00000 -0.00113 -0.00113 -2.09512 D29 0.00280 0.00000 0.00000 -0.00125 -0.00125 0.00155 D30 2.01845 0.00000 0.00000 -0.00112 -0.00112 2.01733 D31 1.12933 -0.00003 0.00000 0.00070 0.00070 1.13004 D32 -1.63902 -0.00001 0.00000 0.00090 0.00090 -1.63811 D33 -0.60159 -0.00001 0.00000 0.00033 0.00033 -0.60127 D34 2.91325 0.00001 0.00000 0.00052 0.00052 2.91377 D35 3.07131 -0.00001 0.00000 0.00073 0.00073 3.07204 D36 0.30297 0.00000 0.00000 0.00093 0.00093 0.30390 D37 -1.13244 0.00003 0.00000 0.00072 0.00072 -1.13172 D38 0.59921 0.00003 0.00000 0.00044 0.00044 0.59965 D39 -3.07337 0.00000 0.00000 0.00067 0.00067 -3.07269 D40 1.63592 0.00002 0.00000 0.00050 0.00050 1.63643 D41 -2.91561 0.00001 0.00000 0.00022 0.00022 -2.91539 D42 -0.30500 -0.00002 0.00000 0.00045 0.00045 -0.30455 Item Value Threshold Converged? Maximum Force 0.000078 0.000015 NO RMS Force 0.000020 0.000010 NO Maximum Displacement 0.002891 0.000060 NO RMS Displacement 0.000951 0.000040 NO Predicted change in Energy=-1.701646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866109 2.246685 1.392782 2 6 0 0.561740 0.950220 1.760334 3 6 0 0.649207 -0.097371 0.864161 4 6 0 -0.850156 0.368869 -0.589737 5 6 0 -1.383901 1.556730 -0.128799 6 6 0 -0.630795 2.713002 -0.063275 7 1 0 0.724773 3.045252 2.096809 8 1 0 -0.066622 0.813677 2.623519 9 1 0 -2.259484 1.498671 0.494528 10 1 0 0.116692 2.887811 -0.814762 11 1 0 -1.058680 3.602681 0.359454 12 1 0 1.650462 2.412421 0.677714 13 1 0 0.344216 -1.081775 1.166265 14 1 0 1.419662 -0.076303 0.115833 15 1 0 -0.117189 0.399899 -1.374480 16 1 0 -1.445061 -0.524950 -0.566853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381505 0.000000 3 C 2.412692 1.381384 0.000000 4 C 3.225234 2.802543 2.139926 0.000000 5 C 2.802461 2.778884 2.802775 1.381435 0.000000 6 C 2.139690 2.802693 3.224397 2.412517 1.381458 7 H 1.073937 2.128135 3.376568 4.106210 3.408157 8 H 2.106706 1.076369 2.106600 3.337183 3.140479 9 H 3.337022 3.140440 3.338332 2.106725 1.076362 10 H 2.417833 3.253221 3.466074 2.707490 2.119929 11 H 2.571245 3.409365 4.106335 3.376682 2.128397 12 H 1.074245 2.120240 2.708566 3.469240 3.254232 13 H 3.376734 2.128201 1.073936 2.571854 3.409588 14 H 2.708005 2.119944 1.074262 2.418280 3.253707 15 H 3.469183 3.254359 2.417882 1.074256 2.120033 16 H 4.106535 3.408690 2.572272 1.073940 2.128150 6 7 8 9 10 6 C 0.000000 7 H 2.571754 0.000000 8 H 3.338351 2.425625 0.000000 9 H 2.106745 3.723575 3.132166 0.000000 10 H 1.074257 2.978556 4.019628 3.047977 0.000000 11 H 1.073925 2.551438 3.726756 2.426321 1.808679 12 H 2.417342 1.808648 3.048035 4.019474 2.192243 13 H 4.106428 4.247717 2.425926 3.726820 4.442280 14 H 3.466508 3.761814 3.047883 4.019959 3.368934 15 H 2.708043 4.444845 4.019672 3.047937 2.560800 16 H 3.376529 4.954757 3.724311 2.425872 3.761312 11 12 13 14 15 11 H 0.000000 12 H 2.976148 0.000000 13 H 4.956126 3.762230 0.000000 14 H 4.442573 2.561782 1.808581 0.000000 15 H 3.761748 3.374364 2.977186 2.193106 0.000000 16 H 4.247902 4.445150 2.552501 2.978923 1.808549 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 1.070909 1.205674 -0.177615 2 6 0 1.389469 -0.001407 0.414018 3 6 0 1.068869 -1.207017 -0.179230 4 6 0 -1.071056 -1.205575 -0.177625 5 6 0 -1.389413 0.001376 0.414221 6 6 0 -1.068780 1.206941 -0.179270 7 1 0 1.277226 2.122548 0.342110 8 1 0 1.566208 -0.002291 1.475778 9 1 0 -1.565955 0.002262 1.476006 10 1 0 -1.094458 1.280065 -1.250728 11 1 0 -1.274207 2.125291 0.338172 12 1 0 1.097784 1.281232 -1.248862 13 1 0 1.274676 -2.125166 0.338443 14 1 0 1.094829 -1.280548 -1.250658 15 1 0 -1.098276 -1.280731 -1.248903 16 1 0 -1.277822 -2.122608 0.341650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351214 3.7596110 2.3807690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8443014014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802220 A.U. after 9 cycles Convg = 0.9702D-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 -0.000051562 -0.000022957 0.000014431 2 6 0.000084369 0.000044996 0.000010806 3 6 0.000012504 -0.000043130 0.000021537 4 6 -0.000034886 -0.000019398 -0.000021670 5 6 0.000018221 0.000050192 -0.000083032 6 6 -0.000020483 -0.000025356 0.000051051 7 1 0.000027731 0.000000931 0.000002473 8 1 0.000008666 0.000001283 0.000002794 9 1 -0.000007122 0.000007990 -0.000012725 10 1 -0.000017564 0.000024136 -0.000005273 11 1 -0.000022377 -0.000005026 -0.000012566 12 1 0.000011095 -0.000013170 0.000015482 13 1 -0.000013794 0.000006322 0.000001024 14 1 -0.000018071 -0.000000445 -0.000016545 15 1 0.000014869 -0.000002231 0.000016723 16 1 0.000008404 -0.000004138 0.000015490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084369 RMS 0.000027215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056525 RMS 0.000016477 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 --- -0.10278 0.00336 0.01316 0.01707 0.02004 Eigenvalues --- 0.02058 0.04128 0.04708 0.05295 0.05514 Eigenvalues --- 0.06292 0.06447 0.06511 0.06653 0.07021 Eigenvalues --- 0.07689 0.07894 0.08245 0.08285 0.08698 Eigenvalues --- 0.09819 0.09980 0.13199 0.14955 0.14977 Eigenvalues --- 0.15916 0.19197 0.22729 0.36016 0.36029 Eigenvalues --- 0.36030 0.36046 0.36058 0.36059 0.36063 Eigenvalues --- 0.36140 0.36369 0.36746 0.39295 0.40566 Eigenvalues --- 0.41524 0.511861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.63303 -0.53413 0.17877 0.17662 -0.14901 R5 D3 D4 A16 D39 1 -0.14819 0.12210 0.11955 -0.11538 -0.11342 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05783 0.17662 -0.00001 -0.10278 2 R2 -0.54904 -0.53413 -0.00002 0.00336 3 R3 0.00341 0.00534 0.00001 0.01316 4 R4 0.00277 0.00623 0.00003 0.01707 5 R5 -0.06016 -0.14819 0.00002 0.02004 6 R6 -0.00004 -0.00697 0.00000 0.02058 7 R7 0.62645 0.63303 0.00000 0.04128 8 R8 -0.00423 -0.00036 0.00000 0.04708 9 R9 -0.00358 -0.00207 0.00000 0.05295 10 R10 -0.06259 -0.14901 0.00002 0.05514 11 R11 -0.00358 -0.00242 0.00000 0.06292 12 R12 -0.00423 -0.00074 0.00000 0.06447 13 R13 0.05578 0.17877 0.00000 0.06511 14 R14 -0.00004 -0.00604 0.00000 0.06653 15 R15 0.00277 0.00702 -0.00001 0.07021 16 R16 0.00341 0.00474 -0.00004 0.07689 17 A1 0.11459 0.08201 -0.00001 0.07894 18 A2 -0.04331 -0.03898 0.00002 0.08245 19 A3 -0.01770 -0.02498 0.00000 0.08285 20 A4 0.03927 0.01297 0.00000 0.08698 21 A5 -0.00507 0.06759 0.00001 0.09819 22 A6 -0.01686 -0.01892 0.00002 0.09980 23 A7 -0.00051 0.02123 0.00011 0.13199 24 A8 -0.01089 -0.01040 0.00001 0.14955 25 A9 0.00707 -0.00923 0.00001 0.14977 26 A10 -0.08825 -0.11205 0.00000 0.15916 27 A11 0.03840 0.03950 0.00000 0.19197 28 A12 0.02137 0.01884 0.00005 0.22729 29 A13 -0.03670 0.00604 0.00000 0.36016 30 A14 -0.02490 -0.03706 0.00000 0.36029 31 A15 0.01770 0.01575 0.00000 0.36030 32 A16 -0.09856 -0.11538 -0.00001 0.36046 33 A17 -0.02989 -0.04148 0.00000 0.36058 34 A18 -0.02207 0.01632 0.00000 0.36059 35 A19 0.02378 0.02490 0.00000 0.36063 36 A20 0.03550 0.03115 0.00000 0.36140 37 A21 0.01888 0.01727 0.00000 0.36369 38 A22 -0.00571 0.02113 0.00000 0.36746 39 A23 0.00934 -0.01336 0.00000 0.39295 40 A24 -0.00843 -0.00428 0.00006 0.40566 41 A25 0.13991 0.09068 0.00000 0.41524 42 A26 -0.01339 0.07180 -0.00001 0.51186 43 A27 0.03159 0.00064 0.000001000.00000 44 A28 -0.01867 -0.02584 0.000001000.00000 45 A29 -0.04618 -0.04010 0.000001000.00000 46 A30 -0.01845 -0.01717 0.000001000.00000 47 D1 0.02278 0.06687 0.000001000.00000 48 D2 0.03439 0.06433 0.000001000.00000 49 D3 0.13158 0.12210 0.000001000.00000 50 D4 0.14318 0.11955 0.000001000.00000 51 D5 -0.03374 -0.05417 0.000001000.00000 52 D6 -0.02214 -0.05672 0.000001000.00000 53 D7 -0.00098 0.00315 0.000001000.00000 54 D8 -0.00095 -0.00580 0.000001000.00000 55 D9 0.01723 -0.00462 0.000001000.00000 56 D10 -0.01557 0.00789 0.000001000.00000 57 D11 -0.01555 -0.00106 0.000001000.00000 58 D12 0.00263 0.00012 0.000001000.00000 59 D13 -0.00183 0.01031 0.000001000.00000 60 D14 -0.00181 0.00136 0.000001000.00000 61 D15 0.01637 0.00254 0.000001000.00000 62 D16 0.08361 0.02721 0.000001000.00000 63 D17 0.17307 0.07965 0.000001000.00000 64 D18 0.00843 -0.07746 0.000001000.00000 65 D19 0.06835 0.02951 0.000001000.00000 66 D20 0.15781 0.08195 0.000001000.00000 67 D21 -0.00684 -0.07515 0.000001000.00000 68 D22 -0.00290 0.00545 0.000001000.00000 69 D23 -0.00318 0.00018 0.000001000.00000 70 D24 0.00670 0.01037 0.000001000.00000 71 D25 -0.01127 0.00681 0.000001000.00000 72 D26 -0.01155 0.00154 0.000001000.00000 73 D27 -0.00168 0.01173 0.000001000.00000 74 D28 -0.00323 0.01524 0.000001000.00000 75 D29 -0.00351 0.00997 0.000001000.00000 76 D30 0.00636 0.02016 0.000001000.00000 77 D31 -0.09516 -0.03998 0.000001000.00000 78 D32 -0.07908 -0.04925 0.000001000.00000 79 D33 -0.00869 0.06993 0.000001000.00000 80 D34 0.00738 0.06067 0.000001000.00000 81 D35 -0.17502 -0.08594 0.000001000.00000 82 D36 -0.15894 -0.09520 0.000001000.00000 83 D37 -0.02128 -0.06796 0.000001000.00000 84 D38 0.04007 0.06290 0.000001000.00000 85 D39 -0.13701 -0.11342 0.000001000.00000 86 D40 -0.03373 -0.06055 0.000001000.00000 87 D41 0.02762 0.07032 0.000001000.00000 88 D42 -0.14946 -0.10601 0.000001000.00000 RFO step: Lambda0=1.951495715D-09 Lambda=-3.79925121D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093971 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00003 0.00000 0.00000 0.00000 2.61067 R2 4.04343 0.00006 0.00000 0.00069 0.00069 4.04412 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61044 0.00003 0.00000 0.00010 0.00010 2.61054 R6 2.03404 0.00000 0.00000 0.00002 0.00002 2.03407 R7 4.04387 0.00003 0.00000 0.00080 0.00080 4.04468 R8 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03006 0.00000 0.00000 0.00000 0.00000 2.03006 R10 2.61053 0.00002 0.00000 0.00002 0.00002 2.61056 R11 2.03005 0.00000 0.00000 0.00000 0.00000 2.03005 R12 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R13 2.61058 -0.00003 0.00000 0.00006 0.00006 2.61064 R14 2.03403 0.00000 0.00000 0.00003 0.00003 2.03406 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R16 2.02942 0.00000 0.00000 0.00001 0.00001 2.02943 A1 1.80435 0.00001 0.00000 0.00000 0.00000 1.80435 A2 2.08795 -0.00001 0.00000 0.00014 0.00014 2.08810 A3 2.07458 0.00000 0.00000 -0.00013 -0.00013 2.07445 A4 1.76398 0.00002 0.00000 0.00010 0.00010 1.76408 A5 1.59500 0.00000 0.00000 -0.00008 -0.00008 1.59493 A6 2.00175 0.00000 0.00000 -0.00003 -0.00003 2.00172 A7 2.12366 0.00003 0.00000 0.00005 0.00005 2.12372 A8 2.04994 -0.00002 0.00000 0.00002 0.00002 2.04996 A9 2.04994 -0.00001 0.00000 0.00005 0.00005 2.05000 A10 1.80408 0.00001 0.00000 0.00012 0.00012 1.80421 A11 2.08824 0.00000 0.00000 -0.00010 -0.00010 2.08814 A12 2.07425 0.00001 0.00000 0.00017 0.00017 2.07442 A13 1.76385 0.00001 0.00000 0.00015 0.00015 1.76399 A14 1.59576 -0.00003 0.00000 -0.00051 -0.00051 1.59525 A15 2.00161 0.00000 0.00000 0.00005 0.00005 2.00166 A16 1.80428 0.00001 0.00000 -0.00005 -0.00005 1.80423 A17 1.59534 -0.00003 0.00000 -0.00022 -0.00022 1.59512 A18 1.76432 0.00000 0.00000 -0.00015 -0.00015 1.76417 A19 2.07433 0.00001 0.00000 0.00008 0.00008 2.07441 A20 2.08808 0.00000 0.00000 0.00004 0.00004 2.08812 A21 2.00156 0.00000 0.00000 0.00009 0.00009 2.00165 A22 2.12340 0.00003 0.00000 0.00024 0.00024 2.12364 A23 2.05008 -0.00001 0.00000 -0.00005 -0.00005 2.05003 A24 2.05008 -0.00002 0.00000 -0.00005 -0.00005 2.05003 A25 1.80416 0.00001 0.00000 0.00013 0.00013 1.80429 A26 1.59551 -0.00001 0.00000 -0.00041 -0.00041 1.59511 A27 1.76341 0.00003 0.00000 0.00045 0.00045 1.76386 A28 2.07413 0.00000 0.00000 0.00021 0.00021 2.07434 A29 2.08847 -0.00001 0.00000 -0.00023 -0.00023 2.08824 A30 2.00181 0.00000 0.00000 -0.00007 -0.00007 2.00174 D1 1.12974 -0.00003 0.00000 0.00057 0.00057 1.13031 D2 -1.63834 -0.00001 0.00000 0.00019 0.00019 -1.63815 D3 3.07131 0.00000 0.00000 0.00076 0.00076 3.07207 D4 0.30324 0.00002 0.00000 0.00038 0.00038 0.30362 D5 -0.60129 -0.00003 0.00000 0.00071 0.00071 -0.60058 D6 2.91382 -0.00001 0.00000 0.00033 0.00033 2.91415 D7 0.00194 -0.00001 0.00000 -0.00152 -0.00152 0.00043 D8 -2.09455 -0.00001 0.00000 -0.00164 -0.00164 -2.09619 D9 2.17267 0.00000 0.00000 -0.00153 -0.00153 2.17114 D10 -2.16853 -0.00001 0.00000 -0.00172 -0.00172 -2.17025 D11 2.01816 -0.00001 0.00000 -0.00184 -0.00184 2.01632 D12 0.00220 -0.00001 0.00000 -0.00173 -0.00173 0.00047 D13 2.09879 -0.00001 0.00000 -0.00168 -0.00168 2.09711 D14 0.00230 -0.00001 0.00000 -0.00180 -0.00180 0.00050 D15 -2.01366 -0.00001 0.00000 -0.00169 -0.00169 -2.01536 D16 -1.13134 0.00003 0.00000 0.00075 0.00075 -1.13060 D17 -3.07270 0.00002 0.00000 0.00052 0.00052 -3.07218 D18 0.60031 0.00000 0.00000 0.00027 0.00027 0.60058 D19 1.63673 0.00002 0.00000 0.00113 0.00113 1.63785 D20 -0.30463 0.00001 0.00000 0.00090 0.00090 -0.30373 D21 -2.91480 -0.00001 0.00000 0.00064 0.00064 -2.91416 D22 0.00156 0.00000 0.00000 -0.00126 -0.00126 0.00029 D23 2.09823 0.00000 0.00000 -0.00125 -0.00125 2.09698 D24 -2.16917 0.00000 0.00000 -0.00123 -0.00123 -2.17040 D25 2.17219 0.00000 0.00000 -0.00126 -0.00126 2.17093 D26 -2.01433 0.00000 0.00000 -0.00125 -0.00125 -2.01557 D27 0.00146 0.00000 0.00000 -0.00123 -0.00123 0.00023 D28 -2.09512 0.00000 0.00000 -0.00131 -0.00131 -2.09643 D29 0.00155 0.00000 0.00000 -0.00130 -0.00130 0.00025 D30 2.01733 -0.00001 0.00000 -0.00127 -0.00127 2.01606 D31 1.13004 -0.00003 0.00000 0.00037 0.00037 1.13040 D32 -1.63811 -0.00002 0.00000 -0.00004 -0.00004 -1.63815 D33 -0.60127 0.00000 0.00000 0.00063 0.00063 -0.60064 D34 2.91377 0.00001 0.00000 0.00022 0.00022 2.91399 D35 3.07204 -0.00003 0.00000 0.00017 0.00017 3.07221 D36 0.30390 -0.00001 0.00000 -0.00024 -0.00024 0.30366 D37 -1.13172 0.00004 0.00000 0.00093 0.00093 -1.13079 D38 0.59965 0.00003 0.00000 0.00060 0.00060 0.60024 D39 -3.07269 0.00000 0.00000 0.00039 0.00039 -3.07231 D40 1.63643 0.00002 0.00000 0.00134 0.00134 1.63776 D41 -2.91539 0.00002 0.00000 0.00100 0.00100 -2.91439 D42 -0.30455 -0.00001 0.00000 0.00079 0.00079 -0.30375 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.003020 0.000060 NO RMS Displacement 0.000940 0.000040 NO Predicted change in Energy=-1.889851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866616 2.246590 1.392422 2 6 0 0.561962 0.950351 1.760535 3 6 0 0.648929 -0.097694 0.864760 4 6 0 -0.849798 0.369028 -0.590262 5 6 0 -1.383997 1.556629 -0.129141 6 6 0 -0.631435 2.713252 -0.062878 7 1 0 0.726371 3.045475 2.096300 8 1 0 -0.065965 0.814286 2.624127 9 1 0 -2.260021 1.498135 0.493554 10 1 0 0.115944 2.889148 -0.814211 11 1 0 -1.059999 3.602357 0.360382 12 1 0 1.650442 2.411658 0.676617 13 1 0 0.343237 -1.081743 1.167297 14 1 0 1.419324 -0.077454 0.116348 15 1 0 -0.116129 0.400429 -1.374337 16 1 0 -1.444509 -0.524929 -0.568021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381505 0.000000 3 C 2.412775 1.381440 0.000000 4 C 3.225268 2.803079 2.140351 0.000000 5 C 2.802938 2.779426 2.803108 1.381447 0.000000 6 C 2.140054 2.803007 3.225099 2.412717 1.381491 7 H 1.073933 2.128218 3.376715 4.106738 3.409238 8 H 2.106727 1.076382 2.106692 3.338405 3.141460 9 H 3.338265 3.141480 3.338631 2.106720 1.076378 10 H 2.417772 3.253795 3.467599 2.708101 2.120082 11 H 2.571976 3.409446 4.106728 3.376733 2.128288 12 H 1.074248 2.120162 2.708371 3.468216 3.253942 13 H 3.376745 2.128187 1.073931 2.572369 3.409560 14 H 2.708326 2.120095 1.074262 2.418173 3.254090 15 H 3.468293 3.254174 2.418057 1.074258 2.120094 16 H 4.106818 3.409480 2.572523 1.073934 2.128183 6 7 8 9 10 6 C 0.000000 7 H 2.572170 0.000000 8 H 3.338537 2.425821 0.000000 9 H 2.106756 3.725801 3.133828 0.000000 10 H 1.074251 2.977941 4.019989 3.048012 0.000000 11 H 1.073929 2.552381 3.726391 2.426014 1.808639 12 H 2.417597 1.808627 3.048024 4.019921 2.192088 13 H 4.106738 4.247796 2.425845 3.726480 4.443648 14 H 3.467820 3.762058 3.047989 4.020242 3.371271 15 H 2.708249 4.444254 4.020138 3.047991 2.561507 16 H 3.376696 4.955715 3.726083 2.425859 3.761853 11 12 13 14 15 11 H 0.000000 12 H 2.977291 0.000000 13 H 4.955903 3.762100 0.000000 14 H 4.443828 2.561834 1.808605 0.000000 15 H 3.761978 3.372273 2.977877 2.192746 0.000000 16 H 4.247855 4.444253 2.552921 2.978277 1.808598 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 1.070269 1.206226 -0.178229 2 6 0 1.389732 -0.000326 0.413996 3 6 0 1.069919 -1.206549 -0.178560 4 6 0 -1.070432 -1.206190 -0.178233 5 6 0 -1.389694 0.000312 0.414069 6 6 0 -1.069785 1.206527 -0.178570 7 1 0 1.276594 2.123614 0.340577 8 1 0 1.566949 -0.000491 1.475688 9 1 0 -1.566878 0.000501 1.475764 10 1 0 -1.095719 1.280698 -1.249943 11 1 0 -1.275786 2.124251 0.339765 12 1 0 1.096369 1.280928 -1.249558 13 1 0 1.276037 -2.124181 0.339891 14 1 0 1.096004 -1.280906 -1.249928 15 1 0 -1.096741 -1.280809 -1.249573 16 1 0 -1.276883 -2.123604 0.340480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348458 3.7584241 2.3801376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8272828573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802440 A.U. after 9 cycles Convg = 0.6330D-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 -0.000054309 -0.000027641 -0.000012719 2 6 0.000063619 0.000008785 -0.000030209 3 6 -0.000007931 0.000015021 0.000034882 4 6 -0.000028598 0.000025690 0.000012193 5 6 0.000030297 0.000014830 -0.000071749 6 6 0.000002445 -0.000041137 0.000056073 7 1 0.000004710 0.000000812 0.000000004 8 1 0.000005216 0.000001687 -0.000013579 9 1 0.000013726 0.000001196 -0.000003839 10 1 -0.000016833 0.000007680 -0.000006511 11 1 -0.000008898 -0.000000852 -0.000006797 12 1 0.000011939 -0.000008204 0.000018928 13 1 -0.000006580 -0.000000656 -0.000001565 14 1 -0.000017648 0.000006398 -0.000001270 15 1 0.000002089 0.000000802 0.000014676 16 1 0.000006755 -0.000004411 0.000011480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071749 RMS 0.000023054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042448 RMS 0.000011818 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 --- -0.10672 0.00286 0.01312 0.01657 0.02050 Eigenvalues --- 0.02321 0.04126 0.04607 0.05303 0.05571 Eigenvalues --- 0.06293 0.06458 0.06621 0.06675 0.07018 Eigenvalues --- 0.07469 0.07883 0.08282 0.08327 0.08700 Eigenvalues --- 0.09791 0.09899 0.11760 0.14956 0.14980 Eigenvalues --- 0.15917 0.19198 0.22363 0.36014 0.36029 Eigenvalues --- 0.36030 0.36043 0.36058 0.36059 0.36063 Eigenvalues --- 0.36141 0.36369 0.36723 0.39297 0.40364 Eigenvalues --- 0.41525 0.511991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.61319 -0.53630 0.17749 0.17519 -0.14832 R5 D4 D3 D39 D42 1 -0.14696 0.13101 0.12645 -0.11441 -0.11426 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05783 0.17519 0.00001 -0.10672 2 R2 -0.54899 -0.53630 -0.00001 0.00286 3 R3 0.00341 0.00561 0.00000 0.01312 4 R4 0.00277 0.00708 -0.00002 0.01657 5 R5 -0.06016 -0.14696 0.00000 0.02050 6 R6 -0.00004 -0.00778 0.00000 0.02321 7 R7 0.62653 0.61319 0.00000 0.04126 8 R8 -0.00423 -0.00072 -0.00001 0.04607 9 R9 -0.00357 -0.00270 0.00000 0.05303 10 R10 -0.06257 -0.14832 0.00000 0.05571 11 R11 -0.00357 -0.00306 0.00000 0.06293 12 R12 -0.00423 -0.00121 0.00000 0.06458 13 R13 0.05579 0.17749 0.00001 0.06621 14 R14 -0.00004 -0.00659 0.00000 0.06675 15 R15 0.00277 0.00781 -0.00002 0.07018 16 R16 0.00341 0.00502 -0.00001 0.07469 17 A1 0.11456 0.08604 0.00000 0.07883 18 A2 -0.04334 -0.04144 -0.00001 0.08282 19 A3 -0.01768 -0.02943 0.00001 0.08327 20 A4 0.03929 0.02365 0.00000 0.08700 21 A5 -0.00506 0.07600 0.00001 0.09791 22 A6 -0.01686 -0.02386 0.00001 0.09899 23 A7 -0.00042 0.02068 0.00003 0.11760 24 A8 -0.01092 -0.01079 0.00000 0.14956 25 A9 0.00703 -0.01056 0.00000 0.14980 26 A10 -0.08827 -0.10487 0.00000 0.15917 27 A11 0.03838 0.04038 0.00000 0.19198 28 A12 0.02137 0.01622 0.00005 0.22363 29 A13 -0.03669 0.00580 0.00000 0.36014 30 A14 -0.02489 -0.04758 0.00000 0.36029 31 A15 0.01769 0.01891 0.00000 0.36030 32 A16 -0.09860 -0.10866 -0.00001 0.36043 33 A17 -0.02985 -0.05093 0.00000 0.36058 34 A18 -0.02208 0.01337 0.00000 0.36059 35 A19 0.02373 0.02362 -0.00001 0.36063 36 A20 0.03551 0.03117 0.00001 0.36141 37 A21 0.01887 0.02109 0.00000 0.36369 38 A22 -0.00578 0.02362 -0.00002 0.36723 39 A23 0.00938 -0.01577 0.00000 0.39297 40 A24 -0.00838 -0.00659 0.00001 0.40364 41 A25 0.13988 0.09400 0.00000 0.41525 42 A26 -0.01340 0.07923 -0.00008 0.51199 43 A27 0.03163 0.01272 0.000001000.00000 44 A28 -0.01867 -0.02848 0.000001000.00000 45 A29 -0.04621 -0.04432 0.000001000.00000 46 A30 -0.01846 -0.02195 0.000001000.00000 47 D1 0.02281 0.05626 0.000001000.00000 48 D2 0.03439 0.06081 0.000001000.00000 49 D3 0.13163 0.12645 0.000001000.00000 50 D4 0.14320 0.13101 0.000001000.00000 51 D5 -0.03369 -0.07569 0.000001000.00000 52 D6 -0.02212 -0.07113 0.000001000.00000 53 D7 -0.00110 0.00004 0.000001000.00000 54 D8 -0.00103 -0.00883 0.000001000.00000 55 D9 0.01717 -0.00592 0.000001000.00000 56 D10 -0.01569 0.00136 0.000001000.00000 57 D11 -0.01561 -0.00751 0.000001000.00000 58 D12 0.00258 -0.00460 0.000001000.00000 59 D13 -0.00195 0.00564 0.000001000.00000 60 D14 -0.00188 -0.00322 0.000001000.00000 61 D15 0.01631 -0.00031 0.000001000.00000 62 D16 0.08359 0.03717 0.000001000.00000 63 D17 0.17306 0.08444 0.000001000.00000 64 D18 0.00840 -0.07659 0.000001000.00000 65 D19 0.06836 0.03256 0.000001000.00000 66 D20 0.15783 0.07983 0.000001000.00000 67 D21 -0.00683 -0.08120 0.000001000.00000 68 D22 -0.00289 0.00653 0.000001000.00000 69 D23 -0.00319 -0.00165 0.000001000.00000 70 D24 0.00669 0.00996 0.000001000.00000 71 D25 -0.01131 0.01160 0.000001000.00000 72 D26 -0.01161 0.00342 0.000001000.00000 73 D27 -0.00173 0.01503 0.000001000.00000 74 D28 -0.00327 0.02083 0.000001000.00000 75 D29 -0.00356 0.01265 0.000001000.00000 76 D30 0.00631 0.02426 0.000001000.00000 77 D31 -0.09507 -0.05164 0.000001000.00000 78 D32 -0.07905 -0.05366 0.000001000.00000 79 D33 -0.00861 0.06592 0.000001000.00000 80 D34 0.00742 0.06390 0.000001000.00000 81 D35 -0.17497 -0.09653 0.000001000.00000 82 D36 -0.15894 -0.09855 0.000001000.00000 83 D37 -0.02129 -0.05360 0.000001000.00000 84 D38 0.04006 0.08724 0.000001000.00000 85 D39 -0.13701 -0.11441 0.000001000.00000 86 D40 -0.03370 -0.05345 0.000001000.00000 87 D41 0.02765 0.08739 0.000001000.00000 88 D42 -0.14942 -0.11426 0.000001000.00000 RFO step: Lambda0=1.581641068D-09 Lambda=-9.17474549D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030585 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00004 0.00000 -0.00009 -0.00009 2.61057 R2 4.04412 0.00000 0.00000 -0.00029 -0.00029 4.04382 R3 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.61054 -0.00004 0.00000 -0.00004 -0.00004 2.61050 R6 2.03407 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R7 4.04468 0.00000 0.00000 -0.00054 -0.00054 4.04413 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R10 2.61056 -0.00004 0.00000 -0.00006 -0.00006 2.61050 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61064 -0.00004 0.00000 -0.00007 -0.00007 2.61057 R14 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80435 0.00000 0.00000 0.00009 0.00009 1.80443 A2 2.08810 0.00000 0.00000 0.00001 0.00001 2.08811 A3 2.07445 -0.00001 0.00000 -0.00011 -0.00011 2.07434 A4 1.76408 0.00000 0.00000 0.00002 0.00002 1.76410 A5 1.59493 0.00001 0.00000 0.00016 0.00016 1.59509 A6 2.00172 0.00000 0.00000 -0.00005 -0.00005 2.00167 A7 2.12372 0.00002 0.00000 0.00005 0.00005 2.12376 A8 2.04996 -0.00001 0.00000 -0.00002 -0.00002 2.04994 A9 2.05000 -0.00001 0.00000 -0.00004 -0.00004 2.04995 A10 1.80421 0.00000 0.00000 0.00018 0.00018 1.80439 A11 2.08814 0.00000 0.00000 -0.00005 -0.00005 2.08810 A12 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A13 1.76399 0.00000 0.00000 0.00011 0.00011 1.76410 A14 1.59525 -0.00001 0.00000 -0.00020 -0.00020 1.59505 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80423 0.00000 0.00000 0.00012 0.00012 1.80435 A17 1.59512 -0.00001 0.00000 -0.00006 -0.00006 1.59507 A18 1.76417 0.00000 0.00000 -0.00005 -0.00005 1.76412 A19 2.07441 0.00000 0.00000 -0.00004 -0.00004 2.07438 A20 2.08812 0.00000 0.00000 0.00002 0.00002 2.08814 A21 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A22 2.12364 0.00002 0.00000 0.00009 0.00009 2.12373 A23 2.05003 -0.00001 0.00000 -0.00006 -0.00006 2.04998 A24 2.05003 -0.00001 0.00000 -0.00007 -0.00007 2.04996 A25 1.80429 0.00000 0.00000 0.00013 0.00013 1.80442 A26 1.59511 0.00000 0.00000 0.00002 0.00002 1.59513 A27 1.76386 0.00001 0.00000 0.00020 0.00020 1.76406 A28 2.07434 0.00000 0.00000 -0.00001 -0.00001 2.07433 A29 2.08824 0.00000 0.00000 -0.00011 -0.00011 2.08813 A30 2.00174 0.00000 0.00000 -0.00006 -0.00006 2.00167 D1 1.13031 -0.00001 0.00000 -0.00010 -0.00010 1.13021 D2 -1.63815 0.00000 0.00000 -0.00003 -0.00003 -1.63818 D3 3.07207 -0.00001 0.00000 0.00000 0.00000 3.07207 D4 0.30362 0.00001 0.00000 0.00006 0.00006 0.30368 D5 -0.60058 -0.00002 0.00000 -0.00031 -0.00031 -0.60089 D6 2.91415 -0.00001 0.00000 -0.00025 -0.00025 2.91390 D7 0.00043 0.00000 0.00000 -0.00046 -0.00046 -0.00003 D8 -2.09619 0.00000 0.00000 -0.00048 -0.00048 -2.09667 D9 2.17114 0.00000 0.00000 -0.00044 -0.00044 2.17070 D10 -2.17025 0.00000 0.00000 -0.00052 -0.00052 -2.17077 D11 2.01632 0.00000 0.00000 -0.00054 -0.00054 2.01578 D12 0.00047 0.00000 0.00000 -0.00050 -0.00050 -0.00004 D13 2.09711 0.00000 0.00000 -0.00051 -0.00051 2.09661 D14 0.00050 0.00000 0.00000 -0.00053 -0.00053 -0.00003 D15 -2.01536 0.00000 0.00000 -0.00049 -0.00049 -2.01585 D16 -1.13060 0.00001 0.00000 0.00048 0.00048 -1.13012 D17 -3.07218 0.00001 0.00000 0.00024 0.00024 -3.07194 D18 0.60058 0.00000 0.00000 0.00035 0.00035 0.60093 D19 1.63785 0.00000 0.00000 0.00042 0.00042 1.63827 D20 -0.30373 0.00000 0.00000 0.00018 0.00018 -0.30355 D21 -2.91416 -0.00001 0.00000 0.00029 0.00029 -2.91387 D22 0.00029 0.00000 0.00000 -0.00039 -0.00039 -0.00010 D23 2.09698 0.00000 0.00000 -0.00043 -0.00043 2.09655 D24 -2.17040 0.00000 0.00000 -0.00044 -0.00044 -2.17084 D25 2.17093 0.00000 0.00000 -0.00033 -0.00033 2.17060 D26 -2.01557 0.00000 0.00000 -0.00036 -0.00036 -2.01594 D27 0.00023 0.00000 0.00000 -0.00037 -0.00037 -0.00014 D28 -2.09643 0.00000 0.00000 -0.00037 -0.00037 -2.09680 D29 0.00025 0.00000 0.00000 -0.00040 -0.00040 -0.00015 D30 2.01606 0.00000 0.00000 -0.00041 -0.00041 2.01565 D31 1.13040 -0.00002 0.00000 -0.00012 -0.00012 1.13028 D32 -1.63815 0.00000 0.00000 0.00000 0.00000 -1.63815 D33 -0.60064 0.00000 0.00000 -0.00011 -0.00011 -0.60075 D34 2.91399 0.00001 0.00000 0.00001 0.00001 2.91400 D35 3.07221 -0.00002 0.00000 -0.00009 -0.00009 3.07212 D36 0.30366 0.00000 0.00000 0.00003 0.00003 0.30369 D37 -1.13079 0.00002 0.00000 0.00055 0.00055 -1.13024 D38 0.60024 0.00002 0.00000 0.00065 0.00065 0.60089 D39 -3.07231 0.00000 0.00000 0.00025 0.00025 -3.07205 D40 1.63776 0.00000 0.00000 0.00043 0.00043 1.63819 D41 -2.91439 0.00001 0.00000 0.00053 0.00053 -2.91386 D42 -0.30375 -0.00001 0.00000 0.00014 0.00014 -0.30362 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000833 0.000060 NO RMS Displacement 0.000306 0.000040 NO Predicted change in Energy=-4.508345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866666 2.246557 1.392226 2 6 0 0.562076 0.950404 1.760507 3 6 0 0.648668 -0.097724 0.864828 4 6 0 -0.849565 0.369062 -0.590261 5 6 0 -1.383940 1.556608 -0.129297 6 6 0 -0.631545 2.713273 -0.062664 7 1 0 0.726700 3.045506 2.096092 8 1 0 -0.065610 0.814452 2.624272 9 1 0 -2.260114 1.498007 0.493157 10 1 0 0.115688 2.889579 -0.814035 11 1 0 -1.060390 3.602187 0.360726 12 1 0 1.650470 2.411440 0.676359 13 1 0 0.342796 -1.081666 1.167548 14 1 0 1.419000 -0.077771 0.116369 15 1 0 -0.115698 0.400539 -1.374130 16 1 0 -1.444226 -0.524935 -0.568204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381454 0.000000 3 C 2.412742 1.381417 0.000000 4 C 3.225010 2.802998 2.140064 0.000000 5 C 2.802907 2.779536 2.802962 1.381417 0.000000 6 C 2.139899 2.802926 3.225042 2.412720 1.381453 7 H 1.073935 2.128184 3.376684 4.106635 3.409395 8 H 2.106656 1.076366 2.106634 3.338589 3.141804 9 H 3.338473 3.141783 3.338489 2.106646 1.076366 10 H 2.417650 3.253909 3.467943 2.708283 2.120038 11 H 2.572017 3.409360 4.106622 3.376674 2.128192 12 H 1.074244 2.120048 2.708327 3.467826 3.253839 13 H 3.376683 2.128143 1.073937 2.572204 3.409387 14 H 2.708391 2.120059 1.074244 2.417721 3.253924 15 H 3.467786 3.253871 2.417737 1.074245 2.120034 16 H 4.106662 3.409512 2.572216 1.073936 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572049 0.000000 8 H 3.338477 2.425764 0.000000 9 H 2.106667 3.726286 3.134445 0.000000 10 H 1.074243 2.977664 4.020072 3.047894 0.000000 11 H 1.073935 2.552465 3.726217 2.425788 1.808600 12 H 2.417613 1.808599 3.047896 4.020024 2.192133 13 H 4.106621 4.247720 2.425718 3.726213 4.443989 14 H 3.467956 3.762106 3.047903 4.020065 3.371860 15 H 2.708280 4.443863 4.020081 3.047903 2.561750 16 H 3.376687 4.955748 3.726452 2.425790 3.762004 11 12 13 14 15 11 H 0.000000 12 H 2.977628 0.000000 13 H 4.955641 3.762057 0.000000 14 H 4.444005 2.561902 1.808591 0.000000 15 H 3.762010 3.371584 2.977798 2.192183 0.000000 16 H 4.247750 4.443916 2.552692 2.977694 1.808593 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 1.069914 1.206389 -0.178386 2 6 0 1.389785 0.000031 0.413897 3 6 0 1.070053 -1.206353 -0.178320 4 6 0 -1.070011 -1.206371 -0.178384 5 6 0 -1.389751 -0.000044 0.413943 6 6 0 -1.069985 1.206349 -0.178321 7 1 0 1.276215 2.123905 0.340209 8 1 0 1.567268 0.000072 1.475530 9 1 0 -1.567176 -0.000066 1.475585 10 1 0 -1.096157 1.280895 -1.249655 11 1 0 -1.276251 2.123844 0.340325 12 1 0 1.095976 1.280905 -1.249726 13 1 0 1.276351 -2.123815 0.340375 14 1 0 1.096136 -1.280997 -1.249650 15 1 0 -1.096047 -1.280855 -1.249728 16 1 0 -1.276341 -2.123906 0.340167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350568 3.7587483 2.3802278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8333363363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802485 A.U. after 8 cycles Convg = 0.2577D-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 -0.000015267 0.000011698 -0.000012779 2 6 0.000024621 -0.000009075 0.000010783 3 6 0.000006270 -0.000013403 0.000016975 4 6 -0.000019089 -0.000000031 -0.000008042 5 6 -0.000014285 0.000001322 -0.000031891 6 6 0.000015002 0.000002708 0.000024489 7 1 0.000001655 -0.000000716 -0.000000114 8 1 -0.000009408 0.000001380 -0.000005556 9 1 0.000005243 -0.000003638 0.000008243 10 1 -0.000000783 0.000005573 -0.000003243 11 1 -0.000002145 -0.000000081 -0.000003559 12 1 0.000006087 0.000002512 0.000003894 13 1 -0.000000871 0.000000685 -0.000002602 14 1 -0.000001221 0.000002437 -0.000002373 15 1 0.000001041 -0.000001027 0.000000211 16 1 0.000003148 -0.000000346 0.000005564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031891 RMS 0.000009942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017633 RMS 0.000004066 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 --- -0.10637 0.00221 0.01287 0.01667 0.02043 Eigenvalues --- 0.02331 0.04127 0.04504 0.05295 0.05600 Eigenvalues --- 0.06293 0.06454 0.06564 0.06666 0.06960 Eigenvalues --- 0.07415 0.07879 0.08276 0.08322 0.08701 Eigenvalues --- 0.09778 0.09859 0.11433 0.14953 0.14980 Eigenvalues --- 0.15919 0.19200 0.22363 0.36010 0.36029 Eigenvalues --- 0.36030 0.36044 0.36058 0.36059 0.36065 Eigenvalues --- 0.36149 0.36369 0.36719 0.39297 0.40300 Eigenvalues --- 0.41524 0.513911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.60073 -0.53545 0.17392 0.17098 -0.14950 R5 D4 D3 D42 D38 1 -0.14756 0.13774 0.12622 -0.11347 0.11193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05782 0.17098 0.00002 -0.10637 2 R2 -0.54900 -0.53545 0.00000 0.00221 3 R3 0.00341 0.00586 0.00000 0.01287 4 R4 0.00277 0.00727 0.00000 0.01667 5 R5 -0.06016 -0.14756 0.00000 0.02043 6 R6 -0.00004 -0.00908 -0.00001 0.02331 7 R7 0.62651 0.60073 0.00000 0.04127 8 R8 -0.00423 -0.00055 0.00000 0.04504 9 R9 -0.00358 -0.00390 0.00000 0.05295 10 R10 -0.06257 -0.14950 -0.00001 0.05600 11 R11 -0.00358 -0.00396 0.00000 0.06293 12 R12 -0.00423 -0.00131 0.00000 0.06454 13 R13 0.05579 0.17392 -0.00001 0.06564 14 R14 -0.00004 -0.00763 0.00000 0.06666 15 R15 0.00277 0.00778 0.00000 0.06960 16 R16 0.00341 0.00537 0.00001 0.07415 17 A1 0.11457 0.08769 0.00000 0.07879 18 A2 -0.04336 -0.04331 0.00000 0.08276 19 A3 -0.01769 -0.03151 0.00000 0.08322 20 A4 0.03930 0.02602 0.00000 0.08701 21 A5 -0.00506 0.08407 0.00000 0.09778 22 A6 -0.01687 -0.02603 0.00001 0.09859 23 A7 -0.00039 0.02435 0.00001 0.11433 24 A8 -0.01093 -0.01331 0.00000 0.14953 25 A9 0.00702 -0.01378 0.00000 0.14980 26 A10 -0.08827 -0.09946 0.00000 0.15919 27 A11 0.03839 0.03919 0.00000 0.19200 28 A12 0.02138 0.01579 0.00001 0.22363 29 A13 -0.03669 0.00913 0.00000 0.36010 30 A14 -0.02489 -0.05721 0.00000 0.36029 31 A15 0.01769 0.02076 0.00000 0.36030 32 A16 -0.09860 -0.10458 0.00000 0.36044 33 A17 -0.02984 -0.05666 0.00000 0.36058 34 A18 -0.02208 0.01169 0.00000 0.36059 35 A19 0.02373 0.02287 0.00000 0.36065 36 A20 0.03552 0.03109 0.00000 0.36149 37 A21 0.01886 0.02347 0.00000 0.36369 38 A22 -0.00580 0.02966 0.00000 0.36719 39 A23 0.00939 -0.02000 0.00000 0.39297 40 A24 -0.00837 -0.01099 0.00000 0.40300 41 A25 0.13988 0.09714 0.00000 0.41524 42 A26 -0.01340 0.08291 0.00001 0.51391 43 A27 0.03165 0.01993 0.000001000.00000 44 A28 -0.01869 -0.02740 0.000001000.00000 45 A29 -0.04624 -0.04998 0.000001000.00000 46 A30 -0.01847 -0.02443 0.000001000.00000 47 D1 0.02279 0.05281 0.000001000.00000 48 D2 0.03437 0.06432 0.000001000.00000 49 D3 0.13161 0.12622 0.000001000.00000 50 D4 0.14320 0.13774 0.000001000.00000 51 D5 -0.03371 -0.08901 0.000001000.00000 52 D6 -0.02212 -0.07750 0.000001000.00000 53 D7 -0.00114 -0.01386 0.000001000.00000 54 D8 -0.00105 -0.02546 0.000001000.00000 55 D9 0.01715 -0.02173 0.000001000.00000 56 D10 -0.01573 -0.01214 0.000001000.00000 57 D11 -0.01564 -0.02375 0.000001000.00000 58 D12 0.00256 -0.02002 0.000001000.00000 59 D13 -0.00199 -0.00777 0.000001000.00000 60 D14 -0.00190 -0.01938 0.000001000.00000 61 D15 0.01631 -0.01564 0.000001000.00000 62 D16 0.08361 0.05074 0.000001000.00000 63 D17 0.17307 0.09062 0.000001000.00000 64 D18 0.00841 -0.07139 0.000001000.00000 65 D19 0.06837 0.03932 0.000001000.00000 66 D20 0.15783 0.07920 0.000001000.00000 67 D21 -0.00682 -0.08281 0.000001000.00000 68 D22 -0.00288 -0.00368 0.000001000.00000 69 D23 -0.00319 -0.01363 0.000001000.00000 70 D24 0.00669 -0.00109 0.000001000.00000 71 D25 -0.01133 0.00362 0.000001000.00000 72 D26 -0.01163 -0.00633 0.000001000.00000 73 D27 -0.00175 0.00622 0.000001000.00000 74 D28 -0.00328 0.01295 0.000001000.00000 75 D29 -0.00358 0.00300 0.000001000.00000 76 D30 0.00630 0.01554 0.000001000.00000 77 D31 -0.09506 -0.05719 0.000001000.00000 78 D32 -0.07903 -0.05036 0.000001000.00000 79 D33 -0.00861 0.06499 0.000001000.00000 80 D34 0.00742 0.07182 0.000001000.00000 81 D35 -0.17497 -0.10134 0.000001000.00000 82 D36 -0.15894 -0.09451 0.000001000.00000 83 D37 -0.02126 -0.03551 0.000001000.00000 84 D38 0.04009 0.11193 0.000001000.00000 85 D39 -0.13699 -0.10480 0.000001000.00000 86 D40 -0.03368 -0.04417 0.000001000.00000 87 D41 0.02767 0.10326 0.000001000.00000 88 D42 -0.14940 -0.11347 0.000001000.00000 RFO step: Lambda0=4.881557825D-09 Lambda=-1.08129548D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00001 0.00000 0.00000 0.00000 2.61057 R2 4.04382 0.00000 0.00000 0.00016 0.00016 4.04399 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61050 0.00000 0.00000 0.00006 0.00006 2.61056 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R7 4.04413 0.00002 0.00000 -0.00013 -0.00013 4.04401 R8 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61050 0.00000 0.00000 0.00005 0.00005 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61057 0.00001 0.00000 0.00001 0.00001 2.61057 R14 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A2 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08811 A3 2.07434 0.00000 0.00000 0.00004 0.00004 2.07438 A4 1.76410 0.00000 0.00000 -0.00006 -0.00006 1.76404 A5 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A6 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A7 2.12376 0.00001 0.00000 0.00001 0.00001 2.12378 A8 2.04994 0.00000 0.00000 -0.00003 -0.00003 2.04991 A9 2.04995 -0.00001 0.00000 -0.00004 -0.00004 2.04992 A10 1.80439 0.00000 0.00000 0.00004 0.00004 1.80443 A11 2.08810 0.00000 0.00000 -0.00002 -0.00002 2.08808 A12 2.07442 0.00000 0.00000 0.00000 0.00000 2.07441 A13 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A14 1.59505 0.00000 0.00000 0.00003 0.00003 1.59508 A15 2.00165 0.00000 0.00000 -0.00001 -0.00001 2.00164 A16 1.80435 0.00000 0.00000 0.00005 0.00005 1.80440 A17 1.59507 0.00000 0.00000 0.00005 0.00005 1.59512 A18 1.76412 0.00000 0.00000 -0.00004 -0.00004 1.76407 A19 2.07438 0.00000 0.00000 0.00000 0.00000 2.07437 A20 2.08814 0.00000 0.00000 -0.00002 -0.00002 2.08812 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00164 A22 2.12373 0.00001 0.00000 0.00003 0.00003 2.12376 A23 2.04998 -0.00001 0.00000 -0.00005 -0.00005 2.04993 A24 2.04996 0.00000 0.00000 -0.00004 -0.00004 2.04992 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A27 1.76406 0.00000 0.00000 -0.00002 -0.00002 1.76404 A28 2.07433 0.00000 0.00000 0.00005 0.00005 2.07439 A29 2.08813 0.00000 0.00000 -0.00003 -0.00003 2.08810 A30 2.00167 0.00000 0.00000 -0.00002 -0.00002 2.00166 D1 1.13021 0.00000 0.00000 -0.00002 -0.00002 1.13019 D2 -1.63818 0.00000 0.00000 0.00013 0.00013 -1.63805 D3 3.07207 0.00000 0.00000 -0.00011 -0.00011 3.07196 D4 0.30368 0.00000 0.00000 0.00005 0.00005 0.30372 D5 -0.60089 -0.00001 0.00000 -0.00007 -0.00007 -0.60095 D6 2.91390 0.00000 0.00000 0.00009 0.00009 2.91399 D7 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D8 -2.09667 0.00000 0.00000 -0.00012 -0.00012 -2.09679 D9 2.17070 0.00000 0.00000 -0.00010 -0.00010 2.17060 D10 -2.17077 0.00000 0.00000 -0.00003 -0.00003 -2.17080 D11 2.01578 0.00000 0.00000 -0.00008 -0.00008 2.01570 D12 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D13 2.09661 0.00000 0.00000 -0.00002 -0.00002 2.09659 D14 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00010 D15 -2.01585 0.00000 0.00000 -0.00005 -0.00005 -2.01590 D16 -1.13012 0.00000 0.00000 0.00004 0.00004 -1.13008 D17 -3.07194 0.00001 0.00000 0.00003 0.00003 -3.07192 D18 0.60093 0.00000 0.00000 0.00010 0.00010 0.60103 D19 1.63827 0.00000 0.00000 -0.00011 -0.00011 1.63816 D20 -0.30355 0.00000 0.00000 -0.00013 -0.00013 -0.30368 D21 -2.91387 -0.00001 0.00000 -0.00005 -0.00005 -2.91392 D22 -0.00010 0.00000 0.00000 -0.00004 -0.00004 -0.00014 D23 2.09655 0.00000 0.00000 -0.00002 -0.00002 2.09653 D24 -2.17084 0.00000 0.00000 -0.00002 -0.00002 -2.17086 D25 2.17060 0.00000 0.00000 -0.00004 -0.00004 2.17056 D26 -2.01594 0.00000 0.00000 -0.00002 -0.00002 -2.01595 D27 -0.00014 0.00000 0.00000 -0.00002 -0.00002 -0.00016 D28 -2.09680 0.00000 0.00000 -0.00005 -0.00005 -2.09685 D29 -0.00015 0.00000 0.00000 -0.00003 -0.00003 -0.00017 D30 2.01565 0.00000 0.00000 -0.00003 -0.00003 2.01562 D31 1.13028 -0.00001 0.00000 -0.00004 -0.00004 1.13024 D32 -1.63815 0.00000 0.00000 0.00015 0.00015 -1.63800 D33 -0.60075 0.00000 0.00000 -0.00013 -0.00013 -0.60088 D34 2.91400 0.00000 0.00000 0.00006 0.00006 2.91406 D35 3.07212 -0.00001 0.00000 -0.00006 -0.00006 3.07205 D36 0.30369 0.00000 0.00000 0.00012 0.00012 0.30381 D37 -1.13024 0.00000 0.00000 0.00011 0.00011 -1.13013 D38 0.60089 0.00001 0.00000 0.00012 0.00012 0.60101 D39 -3.07205 0.00000 0.00000 0.00015 0.00015 -3.07190 D40 1.63819 0.00000 0.00000 -0.00008 -0.00008 1.63811 D41 -2.91386 0.00000 0.00000 -0.00007 -0.00007 -2.91393 D42 -0.30362 -0.00001 0.00000 -0.00004 -0.00004 -0.30366 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000273 0.000060 NO RMS Displacement 0.000060 0.000040 NO Predicted change in Energy=-2.965719D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866725 2.246557 1.392230 2 6 0 0.562114 0.950409 1.760511 3 6 0 0.648631 -0.097750 0.864811 4 6 0 -0.849525 0.369038 -0.590258 5 6 0 -1.383946 1.556621 -0.129353 6 6 0 -0.631581 2.713307 -0.062679 7 1 0 0.726718 3.045512 2.096079 8 1 0 -0.065663 0.814498 2.624225 9 1 0 -2.260065 1.497974 0.493182 10 1 0 0.115646 2.889723 -0.814035 11 1 0 -1.060458 3.602167 0.360790 12 1 0 1.650539 2.411470 0.676376 13 1 0 0.342714 -1.081670 1.167557 14 1 0 1.418990 -0.077867 0.116375 15 1 0 -0.115685 0.400491 -1.374156 16 1 0 -1.444180 -0.524961 -0.568162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412781 1.381449 0.000000 4 C 3.225035 2.803004 2.139997 0.000000 5 C 2.802989 2.779610 2.802976 1.381446 0.000000 6 C 2.139985 2.802988 3.225093 2.412766 1.381456 7 H 1.073934 2.128182 3.376717 4.106636 3.409435 8 H 2.106645 1.076372 2.106644 3.338528 3.141784 9 H 3.338484 3.141758 3.338406 2.106647 1.076371 10 H 2.417723 3.254007 3.468082 2.708411 2.120077 11 H 2.572077 3.409367 4.106630 3.376701 2.128179 12 H 1.074247 2.120075 2.708415 3.467883 3.253931 13 H 3.376708 2.128162 1.073936 2.572139 3.409385 14 H 2.708459 2.120087 1.074246 2.417688 3.253979 15 H 3.467850 3.253915 2.417726 1.074248 2.120061 16 H 4.106669 3.409494 2.572116 1.073935 2.128183 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338441 2.425743 0.000000 9 H 2.106650 3.726261 3.134307 0.000000 10 H 1.074247 2.977657 4.020082 3.047915 0.000000 11 H 1.073934 2.552468 3.726104 2.425740 1.808594 12 H 2.417723 1.808594 3.047915 4.020057 2.192247 13 H 4.106651 4.247733 2.425717 3.726097 4.444123 14 H 3.468076 3.762175 3.047921 4.020038 3.372085 15 H 2.708365 4.443907 4.020069 3.047916 2.561938 16 H 3.376716 4.955729 3.726364 2.425775 3.762124 11 12 13 14 15 11 H 0.000000 12 H 2.977728 0.000000 13 H 4.955612 3.762139 0.000000 14 H 4.444103 2.562033 1.808584 0.000000 15 H 3.762096 3.371686 2.977791 2.192199 0.000000 16 H 4.247750 4.443961 2.552574 2.977621 1.808587 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 1.069917 1.206435 -0.178409 2 6 0 1.389814 0.000089 0.413886 3 6 0 1.070066 -1.206346 -0.178295 4 6 0 -1.069932 -1.206426 -0.178404 5 6 0 -1.389796 -0.000094 0.413914 6 6 0 -1.070069 1.206340 -0.178297 7 1 0 1.276143 2.123955 0.340207 8 1 0 1.567187 0.000153 1.475543 9 1 0 -1.567119 -0.000148 1.475579 10 1 0 -1.096260 1.280998 -1.249626 11 1 0 -1.276324 2.123787 0.340435 12 1 0 1.095988 1.280988 -1.249749 13 1 0 1.276376 -2.123779 0.340445 14 1 0 1.096203 -1.281045 -1.249622 15 1 0 -1.095996 -1.280940 -1.249748 16 1 0 -1.276199 -2.123963 0.340167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349345 3.7586871 2.3801624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8310551738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802488 A.U. after 8 cycles Convg = 0.2152D-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 -0.000007293 -0.000007388 0.000001070 2 6 0.000010636 0.000004315 -0.000005213 3 6 -0.000001694 -0.000000175 0.000006832 4 6 -0.000006177 0.000002876 0.000001755 5 6 0.000005835 0.000005613 -0.000010974 6 6 -0.000003012 -0.000007777 0.000008200 7 1 0.000001353 -0.000000480 0.000001051 8 1 -0.000002406 0.000000916 -0.000005039 9 1 0.000003994 -0.000001570 0.000001561 10 1 0.000000337 -0.000000268 0.000000294 11 1 -0.000001669 0.000000803 -0.000002541 12 1 0.000000381 -0.000000109 0.000000487 13 1 -0.000000220 0.000000040 -0.000000850 14 1 0.000000638 0.000002724 0.000000905 15 1 -0.000000820 0.000000355 -0.000000406 16 1 0.000000117 0.000000124 0.000002869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010974 RMS 0.000004018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009702 RMS 0.000002131 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 --- -0.10537 0.00329 0.01179 0.01633 0.01900 Eigenvalues --- 0.02084 0.04122 0.04535 0.05276 0.05530 Eigenvalues --- 0.06293 0.06440 0.06484 0.06666 0.06999 Eigenvalues --- 0.07467 0.07870 0.08276 0.08353 0.08701 Eigenvalues --- 0.09751 0.09802 0.11221 0.14951 0.14978 Eigenvalues --- 0.15913 0.19200 0.22200 0.36008 0.36029 Eigenvalues --- 0.36030 0.36048 0.36058 0.36059 0.36070 Eigenvalues --- 0.36160 0.36369 0.36719 0.39298 0.40320 Eigenvalues --- 0.41525 0.518741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58708 -0.54257 0.18190 0.18057 -0.14245 R5 D4 D38 D3 D42 1 -0.14029 0.13741 0.12745 0.11799 -0.11548 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05782 0.18057 0.00000 -0.10537 2 R2 -0.54902 -0.54257 0.00000 0.00329 3 R3 0.00341 0.00582 0.00000 0.01179 4 R4 0.00277 0.00808 0.00000 0.01633 5 R5 -0.06016 -0.14029 0.00000 0.01900 6 R6 -0.00004 -0.00630 0.00000 0.02084 7 R7 0.62649 0.58708 0.00000 0.04122 8 R8 -0.00423 -0.00034 0.00000 0.04535 9 R9 -0.00358 -0.00383 0.00000 0.05276 10 R10 -0.06257 -0.14245 0.00000 0.05530 11 R11 -0.00358 -0.00372 0.00000 0.06293 12 R12 -0.00423 -0.00133 0.00000 0.06440 13 R13 0.05579 0.18190 0.00000 0.06484 14 R14 -0.00004 -0.00536 0.00000 0.06666 15 R15 0.00277 0.00858 0.00000 0.06999 16 R16 0.00341 0.00511 0.00000 0.07467 17 A1 0.11458 0.09152 0.00000 0.07870 18 A2 -0.04336 -0.04682 0.00000 0.08276 19 A3 -0.01769 -0.03021 0.00000 0.08353 20 A4 0.03930 0.02320 0.00000 0.08701 21 A5 -0.00507 0.09075 0.00000 0.09751 22 A6 -0.01687 -0.02756 0.00000 0.09802 23 A7 -0.00039 0.01593 0.00000 0.11221 24 A8 -0.01093 -0.01103 0.00000 0.14951 25 A9 0.00701 -0.01053 0.00000 0.14978 26 A10 -0.08826 -0.09433 0.00000 0.15913 27 A11 0.03839 0.03722 0.00000 0.19200 28 A12 0.02138 0.01818 0.00001 0.22200 29 A13 -0.03670 0.00994 0.00000 0.36008 30 A14 -0.02490 -0.06170 0.00000 0.36029 31 A15 0.01769 0.01946 0.00000 0.36030 32 A16 -0.09859 -0.09997 0.00000 0.36048 33 A17 -0.02985 -0.05902 0.00000 0.36058 34 A18 -0.02209 0.01162 0.00000 0.36059 35 A19 0.02373 0.02383 0.00000 0.36070 36 A20 0.03552 0.02987 0.00000 0.36160 37 A21 0.01886 0.02250 0.00000 0.36369 38 A22 -0.00581 0.02200 0.00000 0.36719 39 A23 0.00938 -0.01700 0.00000 0.39298 40 A24 -0.00837 -0.00984 0.00001 0.40320 41 A25 0.13989 0.10017 0.00000 0.41525 42 A26 -0.01341 0.09139 -0.00001 0.51874 43 A27 0.03165 0.01571 0.000001000.00000 44 A28 -0.01869 -0.02692 0.000001000.00000 45 A29 -0.04624 -0.05248 0.000001000.00000 46 A30 -0.01847 -0.02595 0.000001000.00000 47 D1 0.02276 0.04706 0.000001000.00000 48 D2 0.03436 0.06649 0.000001000.00000 49 D3 0.13160 0.11799 0.000001000.00000 50 D4 0.14320 0.13741 0.000001000.00000 51 D5 -0.03373 -0.10542 0.000001000.00000 52 D6 -0.02213 -0.08600 0.000001000.00000 53 D7 -0.00115 -0.01274 0.000001000.00000 54 D8 -0.00106 -0.02780 0.000001000.00000 55 D9 0.01715 -0.02393 0.000001000.00000 56 D10 -0.01573 -0.00748 0.000001000.00000 57 D11 -0.01564 -0.02255 0.000001000.00000 58 D12 0.00256 -0.01868 0.000001000.00000 59 D13 -0.00199 -0.00272 0.000001000.00000 60 D14 -0.00190 -0.01779 0.000001000.00000 61 D15 0.01631 -0.01392 0.000001000.00000 62 D16 0.08363 0.05479 0.000001000.00000 63 D17 0.17308 0.09099 0.000001000.00000 64 D18 0.00843 -0.06883 0.000001000.00000 65 D19 0.06837 0.03526 0.000001000.00000 66 D20 0.15783 0.07146 0.000001000.00000 67 D21 -0.00682 -0.08835 0.000001000.00000 68 D22 -0.00288 -0.00248 0.000001000.00000 69 D23 -0.00319 -0.01136 0.000001000.00000 70 D24 0.00669 -0.00036 0.000001000.00000 71 D25 -0.01133 0.00504 0.000001000.00000 72 D26 -0.01163 -0.00383 0.000001000.00000 73 D27 -0.00175 0.00717 0.000001000.00000 74 D28 -0.00328 0.01211 0.000001000.00000 75 D29 -0.00358 0.00324 0.000001000.00000 76 D30 0.00630 0.01424 0.000001000.00000 77 D31 -0.09508 -0.06090 0.000001000.00000 78 D32 -0.07903 -0.04390 0.000001000.00000 79 D33 -0.00863 0.06103 0.000001000.00000 80 D34 0.00742 0.07802 0.000001000.00000 81 D35 -0.17498 -0.10247 0.000001000.00000 82 D36 -0.15894 -0.08548 0.000001000.00000 83 D37 -0.02124 -0.03204 0.000001000.00000 84 D38 0.04011 0.12745 0.000001000.00000 85 D39 -0.13696 -0.09702 0.000001000.00000 86 D40 -0.03367 -0.05049 0.000001000.00000 87 D41 0.02768 0.10900 0.000001000.00000 88 D42 -0.14940 -0.11548 0.000001000.00000 RFO step: Lambda0=3.379280189D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 -0.00001 0.00000 -0.00003 -0.00003 2.61055 R2 4.04399 0.00000 0.00000 -0.00001 -0.00001 4.04397 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 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R6 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R7 4.04401 0.00000 0.00000 -0.00006 -0.00006 4.04395 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 -0.00001 0.00000 -0.00001 -0.00001 2.61054 R11 2.03003 0.00000 0.00000 0.00000 0.00000 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 2.61056 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 A2 2.08811 0.00000 0.00000 0.00001 0.00001 2.08811 A3 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07438 A4 1.76404 0.00000 0.00000 -0.00001 -0.00001 1.76403 A5 1.59512 0.00000 0.00000 0.00002 0.00002 1.59515 A6 2.00166 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12378 0.00000 0.00000 0.00001 0.00001 2.12379 A8 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A9 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04989 A10 1.80443 0.00000 0.00000 0.00000 0.00000 1.80443 A11 2.08808 0.00000 0.00000 0.00000 0.00000 2.08809 A12 2.07441 0.00000 0.00000 -0.00003 -0.00003 2.07439 A13 1.76410 0.00000 0.00000 0.00000 0.00000 1.76410 A14 1.59508 0.00000 0.00000 0.00004 0.00004 1.59511 A15 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A16 1.80440 0.00000 0.00000 0.00001 0.00001 1.80441 A17 1.59512 0.00000 0.00000 0.00004 0.00004 1.59516 A18 1.76407 0.00000 0.00000 -0.00002 -0.00002 1.76405 A19 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07437 A20 2.08812 0.00000 0.00000 -0.00001 -0.00001 2.08811 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.12376 0.00000 0.00000 0.00004 0.00004 2.12379 A23 2.04993 0.00000 0.00000 -0.00004 -0.00004 2.04989 A24 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76404 0.00000 0.00000 0.00001 0.00001 1.76405 A28 2.07439 0.00000 0.00000 0.00001 0.00001 2.07440 A29 2.08810 0.00000 0.00000 -0.00002 -0.00002 2.08809 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13019 0.00000 0.00000 0.00002 0.00002 1.13021 D2 -1.63805 0.00000 0.00000 0.00011 0.00011 -1.63793 D3 3.07196 0.00000 0.00000 0.00001 0.00001 3.07197 D4 0.30372 0.00000 0.00000 0.00010 0.00010 0.30382 D5 -0.60095 0.00000 0.00000 0.00000 0.00000 -0.60095 D6 2.91399 0.00000 0.00000 0.00010 0.00010 2.91409 D7 -0.00010 0.00000 0.00000 -0.00005 -0.00005 -0.00014 D8 -2.09679 0.00000 0.00000 -0.00006 -0.00006 -2.09685 D9 2.17060 0.00000 0.00000 -0.00006 -0.00006 2.17054 D10 -2.17080 0.00000 0.00000 -0.00005 -0.00005 -2.17084 D11 2.01570 0.00000 0.00000 -0.00006 -0.00006 2.01564 D12 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D13 2.09659 0.00000 0.00000 -0.00005 -0.00005 2.09654 D14 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00016 D15 -2.01590 0.00000 0.00000 -0.00006 -0.00006 -2.01596 D16 -1.13008 0.00000 0.00000 -0.00001 -0.00001 -1.13008 D17 -3.07192 0.00000 0.00000 -0.00001 -0.00001 -3.07192 D18 0.60103 0.00000 0.00000 0.00003 0.00003 0.60106 D19 1.63816 0.00000 0.00000 -0.00010 -0.00010 1.63806 D20 -0.30368 0.00000 0.00000 -0.00010 -0.00010 -0.30378 D21 -2.91392 0.00000 0.00000 -0.00006 -0.00006 -2.91398 D22 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D23 2.09653 0.00000 0.00000 0.00000 0.00000 2.09654 D24 -2.17086 0.00000 0.00000 0.00002 0.00002 -2.17085 D25 2.17056 0.00000 0.00000 0.00000 0.00000 2.17057 D26 -2.01595 0.00000 0.00000 0.00001 0.00001 -2.01594 D27 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D28 -2.09685 0.00000 0.00000 0.00002 0.00002 -2.09683 D29 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D30 2.01562 0.00000 0.00000 0.00004 0.00004 2.01565 D31 1.13024 0.00000 0.00000 -0.00003 -0.00003 1.13021 D32 -1.63800 0.00000 0.00000 0.00008 0.00008 -1.63792 D33 -0.60088 0.00000 0.00000 -0.00008 -0.00008 -0.60096 D34 2.91406 0.00000 0.00000 0.00003 0.00003 2.91409 D35 3.07205 0.00000 0.00000 -0.00005 -0.00005 3.07200 D36 0.30381 0.00000 0.00000 0.00005 0.00005 0.30386 D37 -1.13013 0.00000 0.00000 0.00005 0.00005 -1.13008 D38 0.60101 0.00000 0.00000 0.00006 0.00006 0.60107 D39 -3.07190 0.00000 0.00000 0.00004 0.00004 -3.07186 D40 1.63811 0.00000 0.00000 -0.00005 -0.00005 1.63806 D41 -2.91393 0.00000 0.00000 -0.00005 -0.00005 -2.91398 D42 -0.30366 0.00000 0.00000 -0.00007 -0.00007 -0.30372 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000159 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.399910D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866736 2.246550 1.392217 2 6 0 0.562110 0.950418 1.760490 3 6 0 0.648616 -0.097749 0.864806 4 6 0 -0.849507 0.369030 -0.590252 5 6 0 -1.383921 1.556621 -0.129372 6 6 0 -0.631584 2.713312 -0.062664 7 1 0 0.726741 3.045511 2.096063 8 1 0 -0.065747 0.814534 2.624145 9 1 0 -2.259999 1.497944 0.493213 10 1 0 0.115636 2.889784 -0.814013 11 1 0 -1.060495 3.602145 0.360831 12 1 0 1.650558 2.411448 0.676368 13 1 0 0.342689 -1.081663 1.167558 14 1 0 1.419008 -0.077873 0.116402 15 1 0 -0.115696 0.400470 -1.374179 16 1 0 -1.444169 -0.524962 -0.568119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381442 0.000000 3 C 2.412773 1.381443 0.000000 4 C 3.225020 2.802973 2.139965 0.000000 5 C 2.802979 2.779585 2.802951 1.381441 0.000000 6 C 2.139979 2.802961 3.225086 2.412777 1.381446 7 H 1.073935 2.128175 3.376711 4.106627 3.409435 8 H 2.106618 1.076368 2.106620 3.338427 3.141676 9 H 3.338426 3.141667 3.338317 2.106616 1.076368 10 H 2.417716 3.254004 3.468120 2.708463 2.120077 11 H 2.572084 3.409333 4.106613 3.376700 2.128162 12 H 1.074247 2.120059 2.708406 3.467869 3.253922 13 H 3.376700 2.128160 1.073936 2.572108 3.409362 14 H 2.708440 2.120066 1.074247 2.417693 3.253979 15 H 3.467871 3.253922 2.417737 1.074248 2.120052 16 H 4.106638 3.409445 2.572068 1.073935 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.572062 0.000000 8 H 3.338333 2.425730 0.000000 9 H 2.106621 3.726218 3.134112 0.000000 10 H 1.074247 2.977623 4.020011 3.047901 0.000000 11 H 1.073935 2.552466 3.725975 2.425695 1.808591 12 H 2.417740 1.808593 3.047896 4.020011 2.192265 13 H 4.106640 4.247727 2.425702 3.726003 4.444162 14 H 3.468098 3.762155 3.047894 4.019984 3.372156 15 H 2.708403 4.443930 4.020017 3.047890 2.562027 16 H 3.376714 4.955703 3.726237 2.425727 3.762173 11 12 13 14 15 11 H 0.000000 12 H 2.977773 0.000000 13 H 4.955582 3.762129 0.000000 14 H 4.444121 2.562009 1.808587 0.000000 15 H 3.762131 3.371710 2.977796 2.192251 0.000000 16 H 4.247725 4.443938 2.552519 2.977623 1.808590 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 1.069910 1.206435 -0.178415 2 6 0 1.389793 0.000102 0.413883 3 6 0 1.070060 -1.206339 -0.178281 4 6 0 -1.069904 -1.206436 -0.178412 5 6 0 -1.389792 -0.000105 0.413884 6 6 0 -1.070069 1.206341 -0.178281 7 1 0 1.276133 2.123961 0.340192 8 1 0 1.567062 0.000172 1.475554 9 1 0 -1.567050 -0.000176 1.475556 10 1 0 -1.096269 1.281056 -1.249606 11 1 0 -1.276333 2.123763 0.340496 12 1 0 1.095996 1.280976 -1.249756 13 1 0 1.276371 -2.123766 0.340469 14 1 0 1.096248 -1.281034 -1.249608 15 1 0 -1.096002 -1.280971 -1.249754 16 1 0 -1.276148 -2.123962 0.340188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349455 3.7587668 2.3801879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8322474055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 7 cycles Convg = 0.7468D-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 0.000000265 -0.000000198 0.000001045 2 6 -0.000000062 0.000003249 0.000002812 3 6 0.000001875 -0.000003472 -0.000002833 4 6 0.000001168 -0.000002811 -0.000002745 5 6 -0.000000805 0.000005262 0.000001853 6 6 -0.000002117 -0.000000761 0.000000280 7 1 0.000000165 -0.000001090 0.000000413 8 1 -0.000000630 -0.000000042 0.000001426 9 1 -0.000001360 0.000000030 0.000000818 10 1 0.000000988 -0.000000986 0.000000186 11 1 -0.000000220 0.000000355 -0.000001929 12 1 0.000000202 0.000000880 -0.000000344 13 1 -0.000000588 0.000000413 -0.000001040 14 1 0.000000490 0.000000220 -0.000000752 15 1 0.000000678 -0.000001416 -0.000000245 16 1 -0.000000050 0.000000367 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005262 RMS 0.000001557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005093 RMS 0.000000948 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 --- -0.10603 0.00322 0.01134 0.01772 0.01844 Eigenvalues --- 0.02073 0.04120 0.04378 0.05241 0.05408 Eigenvalues --- 0.06292 0.06397 0.06474 0.06668 0.07044 Eigenvalues --- 0.07439 0.07862 0.08276 0.08400 0.08701 Eigenvalues --- 0.09699 0.09794 0.11069 0.14953 0.14983 Eigenvalues --- 0.15901 0.19201 0.22103 0.36008 0.36029 Eigenvalues --- 0.36030 0.36051 0.36058 0.36059 0.36077 Eigenvalues --- 0.36169 0.36369 0.36782 0.39300 0.40241 Eigenvalues --- 0.41530 0.522761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59576 -0.53710 0.18102 0.17943 -0.14670 R5 D4 D38 D3 D41 1 -0.14532 0.11712 0.11431 0.11303 0.11243 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05781 0.17943 0.00000 -0.10603 2 R2 -0.54902 -0.53710 0.00000 0.00322 3 R3 0.00341 0.00630 0.00000 0.01134 4 R4 0.00277 0.00722 0.00000 0.01772 5 R5 -0.06016 -0.14532 0.00000 0.01844 6 R6 -0.00004 -0.00805 0.00000 0.02073 7 R7 0.62649 0.59576 0.00000 0.04120 8 R8 -0.00423 0.00034 0.00000 0.04378 9 R9 -0.00358 -0.00506 0.00000 0.05241 10 R10 -0.06257 -0.14670 0.00000 0.05408 11 R11 -0.00358 -0.00460 0.00000 0.06292 12 R12 -0.00423 -0.00093 0.00000 0.06397 13 R13 0.05579 0.18102 0.00000 0.06474 14 R14 -0.00004 -0.00736 0.00000 0.06668 15 R15 0.00277 0.00788 0.00000 0.07044 16 R16 0.00341 0.00523 0.00000 0.07439 17 A1 0.11458 0.09056 0.00000 0.07862 18 A2 -0.04335 -0.04846 0.00000 0.08276 19 A3 -0.01769 -0.02800 0.00000 0.08400 20 A4 0.03930 0.02359 0.00000 0.08701 21 A5 -0.00507 0.08669 0.00000 0.09699 22 A6 -0.01687 -0.02567 0.00000 0.09794 23 A7 -0.00039 0.01952 0.00000 0.11069 24 A8 -0.01094 -0.01038 0.00000 0.14953 25 A9 0.00701 -0.00972 0.00000 0.14983 26 A10 -0.08826 -0.09612 0.00000 0.15901 27 A11 0.03839 0.03664 0.00000 0.19201 28 A12 0.02139 0.02137 0.00000 0.22103 29 A13 -0.03670 0.01120 0.00000 0.36008 30 A14 -0.02490 -0.06788 0.00000 0.36029 31 A15 0.01769 0.02030 0.00000 0.36030 32 A16 -0.09859 -0.10269 0.00000 0.36051 33 A17 -0.02984 -0.06549 0.00000 0.36058 34 A18 -0.02210 0.01515 0.00000 0.36059 35 A19 0.02374 0.02380 0.00000 0.36077 36 A20 0.03552 0.03190 0.00000 0.36169 37 A21 0.01887 0.02325 0.00000 0.36369 38 A22 -0.00581 0.02121 0.00000 0.36782 39 A23 0.00938 -0.01381 0.00000 0.39300 40 A24 -0.00836 -0.00697 0.00000 0.40241 41 A25 0.13989 0.09722 0.00000 0.41530 42 A26 -0.01342 0.09204 0.00000 0.52276 43 A27 0.03165 0.01085 0.000001000.00000 44 A28 -0.01869 -0.02926 0.000001000.00000 45 A29 -0.04624 -0.04895 0.000001000.00000 46 A30 -0.01847 -0.02351 0.000001000.00000 47 D1 0.02276 0.04308 0.000001000.00000 48 D2 0.03437 0.04717 0.000001000.00000 49 D3 0.13159 0.11303 0.000001000.00000 50 D4 0.14320 0.11712 0.000001000.00000 51 D5 -0.03373 -0.10474 0.000001000.00000 52 D6 -0.02213 -0.10066 0.000001000.00000 53 D7 -0.00115 -0.00141 0.000001000.00000 54 D8 -0.00106 -0.01373 0.000001000.00000 55 D9 0.01715 -0.01194 0.000001000.00000 56 D10 -0.01573 0.00587 0.000001000.00000 57 D11 -0.01565 -0.00645 0.000001000.00000 58 D12 0.00256 -0.00466 0.000001000.00000 59 D13 -0.00199 0.00957 0.000001000.00000 60 D14 -0.00190 -0.00275 0.000001000.00000 61 D15 0.01631 -0.00096 0.000001000.00000 62 D16 0.08363 0.05172 0.000001000.00000 63 D17 0.17309 0.08789 0.000001000.00000 64 D18 0.00844 -0.07925 0.000001000.00000 65 D19 0.06837 0.04749 0.000001000.00000 66 D20 0.15783 0.08366 0.000001000.00000 67 D21 -0.00682 -0.08348 0.000001000.00000 68 D22 -0.00288 0.00121 0.000001000.00000 69 D23 -0.00319 -0.01003 0.000001000.00000 70 D24 0.00669 0.00070 0.000001000.00000 71 D25 -0.01132 0.00791 0.000001000.00000 72 D26 -0.01163 -0.00333 0.000001000.00000 73 D27 -0.00175 0.00739 0.000001000.00000 74 D28 -0.00327 0.01457 0.000001000.00000 75 D29 -0.00358 0.00333 0.000001000.00000 76 D30 0.00630 0.01406 0.000001000.00000 77 D31 -0.09508 -0.05686 0.000001000.00000 78 D32 -0.07903 -0.05637 0.000001000.00000 79 D33 -0.00863 0.07438 0.000001000.00000 80 D34 0.00742 0.07487 0.000001000.00000 81 D35 -0.17499 -0.09498 0.000001000.00000 82 D36 -0.15893 -0.09449 0.000001000.00000 83 D37 -0.02123 -0.04343 0.000001000.00000 84 D38 0.04012 0.11431 0.000001000.00000 85 D39 -0.13696 -0.10196 0.000001000.00000 86 D40 -0.03367 -0.04531 0.000001000.00000 87 D41 0.02768 0.11243 0.000001000.00000 88 D42 -0.14940 -0.10385 0.000001000.00000 RFO step: Lambda0=6.405621866D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00001 0.00001 2.61055 R2 4.04397 0.00000 0.00000 -0.00002 -0.00002 4.04396 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 0.00001 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04395 0.00000 0.00000 0.00001 0.00001 4.04395 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61054 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00000 0.00000 0.00000 0.00000 2.61056 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A3 2.07438 0.00000 0.00000 0.00001 0.00001 2.07438 A4 1.76403 0.00000 0.00000 0.00002 0.00002 1.76405 A5 1.59515 0.00000 0.00000 -0.00001 -0.00001 1.59513 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04990 A10 1.80443 0.00000 0.00000 0.00000 0.00000 1.80443 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08809 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76410 0.00000 0.00000 -0.00002 -0.00002 1.76408 A14 1.59511 0.00000 0.00000 0.00000 0.00000 1.59511 A15 2.00164 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A17 1.59516 0.00000 0.00000 -0.00002 -0.00002 1.59514 A18 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A19 2.07437 0.00000 0.00000 0.00001 0.00001 2.07438 A20 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 -0.00001 -0.00001 2.12379 A23 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59512 0.00000 0.00000 0.00001 0.00001 1.59514 A27 1.76405 0.00000 0.00000 -0.00001 -0.00001 1.76405 A28 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A29 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13021 0.00000 0.00000 -0.00006 -0.00006 1.13016 D2 -1.63793 0.00000 0.00000 -0.00006 -0.00006 -1.63800 D3 3.07197 0.00000 0.00000 -0.00003 -0.00003 3.07194 D4 0.30382 0.00000 0.00000 -0.00004 -0.00004 0.30378 D5 -0.60095 0.00000 0.00000 -0.00005 -0.00005 -0.60100 D6 2.91409 0.00000 0.00000 -0.00006 -0.00006 2.91403 D7 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00004 D8 -2.09685 0.00000 0.00000 0.00012 0.00012 -2.09673 D9 2.17054 0.00000 0.00000 0.00011 0.00011 2.17065 D10 -2.17084 0.00000 0.00000 0.00011 0.00011 -2.17074 D11 2.01564 0.00000 0.00000 0.00012 0.00012 2.01576 D12 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D13 2.09654 0.00000 0.00000 0.00011 0.00011 2.09665 D14 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00004 D15 -2.01596 0.00000 0.00000 0.00012 0.00012 -2.01584 D16 -1.13008 0.00000 0.00000 -0.00004 -0.00004 -1.13012 D17 -3.07192 0.00000 0.00000 -0.00002 -0.00002 -3.07194 D18 0.60106 0.00000 0.00000 -0.00004 -0.00004 0.60102 D19 1.63806 0.00000 0.00000 -0.00003 -0.00003 1.63803 D20 -0.30378 0.00000 0.00000 -0.00001 -0.00001 -0.30379 D21 -2.91398 0.00000 0.00000 -0.00003 -0.00003 -2.91401 D22 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D23 2.09654 0.00000 0.00000 0.00010 0.00010 2.09664 D24 -2.17085 0.00000 0.00000 0.00010 0.00010 -2.17075 D25 2.17057 0.00000 0.00000 0.00010 0.00010 2.17066 D26 -2.01594 0.00000 0.00000 0.00010 0.00010 -2.01584 D27 -0.00014 0.00000 0.00000 0.00010 0.00010 -0.00004 D28 -2.09683 0.00000 0.00000 0.00010 0.00010 -2.09673 D29 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D30 2.01565 0.00000 0.00000 0.00010 0.00010 2.01575 D31 1.13021 0.00000 0.00000 -0.00005 -0.00005 1.13017 D32 -1.63792 0.00000 0.00000 -0.00006 -0.00006 -1.63798 D33 -0.60096 0.00000 0.00000 -0.00003 -0.00003 -0.60099 D34 2.91409 0.00000 0.00000 -0.00004 -0.00004 2.91405 D35 3.07200 0.00000 0.00000 -0.00004 -0.00004 3.07196 D36 0.30386 0.00000 0.00000 -0.00004 -0.00004 0.30382 D37 -1.13008 0.00000 0.00000 -0.00005 -0.00005 -1.13013 D38 0.60107 0.00000 0.00000 -0.00004 -0.00004 0.60103 D39 -3.07186 0.00000 0.00000 -0.00004 -0.00004 -3.07191 D40 1.63806 0.00000 0.00000 -0.00004 -0.00004 1.63802 D41 -2.91398 0.00000 0.00000 -0.00003 -0.00003 -2.91401 D42 -0.30372 0.00000 0.00000 -0.00003 -0.00003 -0.30376 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000166 0.000060 NO RMS Displacement 0.000064 0.000040 NO Predicted change in Energy=-5.569546D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866702 2.246559 1.392254 2 6 0 0.562111 0.950403 1.760490 3 6 0 0.648649 -0.097732 0.864773 4 6 0 -0.849545 0.369018 -0.590226 5 6 0 -1.383924 1.556634 -0.129368 6 6 0 -0.631547 2.713301 -0.062694 7 1 0 0.726653 3.045490 2.096123 8 1 0 -0.065736 0.814474 2.624146 9 1 0 -2.260006 1.498002 0.493219 10 1 0 0.115695 2.889700 -0.814040 11 1 0 -1.060427 3.602176 0.360744 12 1 0 1.650549 2.411509 0.676445 13 1 0 0.342769 -1.081671 1.167492 14 1 0 1.419018 -0.077792 0.116348 15 1 0 -0.115760 0.400407 -1.374178 16 1 0 -1.444226 -0.524961 -0.568036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412775 1.381443 0.000000 4 C 3.225041 2.802971 2.139968 0.000000 5 C 2.802972 2.779593 2.802962 1.381442 0.000000 6 C 2.139971 2.802969 3.225059 2.412774 1.381447 7 H 1.073935 2.128172 3.376707 4.106626 3.409405 8 H 2.106624 1.076369 2.106623 3.338409 3.141698 9 H 3.338398 3.141685 3.338366 2.106622 1.076369 10 H 2.417721 3.253977 3.468026 2.708435 2.120070 11 H 2.572069 3.409373 4.106617 3.376704 2.128169 12 H 1.074247 2.120066 2.708424 3.467953 3.253947 13 H 3.376705 2.128164 1.073935 2.572097 3.409394 14 H 2.708431 2.120065 1.074247 2.417699 3.253954 15 H 3.467947 3.253944 2.417719 1.074247 2.120060 16 H 4.106635 3.409417 2.572079 1.073935 2.128169 6 7 8 9 10 6 C 0.000000 7 H 2.572071 0.000000 8 H 3.338383 2.425721 0.000000 9 H 2.106625 3.726144 3.134148 0.000000 10 H 1.074247 2.977682 4.020026 3.047901 0.000000 11 H 1.073935 2.552468 3.726081 2.425713 1.808591 12 H 2.417719 1.808591 3.047900 4.020013 2.192256 13 H 4.106637 4.247726 2.425713 3.726096 4.444077 14 H 3.468008 3.762150 3.047899 4.019997 3.371986 15 H 2.708414 4.443998 4.020019 3.047897 2.562012 16 H 3.376708 4.955661 3.726171 2.425724 3.762151 11 12 13 14 15 11 H 0.000000 12 H 2.977708 0.000000 13 H 4.955625 3.762143 0.000000 14 H 4.444046 2.562018 1.808587 0.000000 15 H 3.762137 3.371859 2.977733 2.192234 0.000000 16 H 4.247728 4.444010 2.552516 2.977669 1.808589 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 1.069965 1.206399 -0.178367 2 6 0 1.389798 0.000024 0.413882 3 6 0 1.070002 -1.206376 -0.178329 4 6 0 -1.069966 -1.206398 -0.178365 5 6 0 -1.389795 -0.000028 0.413888 6 6 0 -1.070006 1.206376 -0.178329 7 1 0 1.276214 2.123888 0.340296 8 1 0 1.567085 0.000045 1.475551 9 1 0 -1.567063 -0.000047 1.475560 10 1 0 -1.096170 1.281023 -1.249660 11 1 0 -1.276254 2.123838 0.340382 12 1 0 1.096086 1.281000 -1.249703 13 1 0 1.276287 -2.123838 0.340367 14 1 0 1.096143 -1.281018 -1.249661 15 1 0 -1.096091 -1.280990 -1.249701 16 1 0 -1.276228 -2.123890 0.340287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349469 3.7587604 2.3801866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8321504175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 6 cycles Convg = 0.6497D-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 -0.000000813 -0.000000684 0.000000653 2 6 0.000000648 0.000002996 0.000001196 3 6 0.000001810 -0.000002913 -0.000000178 4 6 -0.000001079 -0.000001538 -0.000002143 5 6 0.000000363 0.000003289 0.000000536 6 6 -0.000001434 -0.000000787 0.000001224 7 1 0.000000566 -0.000000643 0.000000264 8 1 -0.000000563 0.000000027 0.000000091 9 1 -0.000000317 -0.000000211 0.000000515 10 1 0.000000811 -0.000000241 0.000000151 11 1 -0.000000685 0.000000187 -0.000001404 12 1 0.000000259 0.000000227 -0.000000387 13 1 -0.000000631 0.000000369 -0.000000607 14 1 0.000000633 0.000000263 -0.000000339 15 1 0.000000449 -0.000000449 -0.000000154 16 1 -0.000000016 0.000000109 0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002686 RMS 0.000000542 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10396 0.00291 0.01154 0.01701 0.01827 Eigenvalues --- 0.02074 0.04031 0.04131 0.05204 0.05378 Eigenvalues --- 0.06293 0.06412 0.06473 0.06680 0.07118 Eigenvalues --- 0.07435 0.07854 0.08276 0.08451 0.08696 Eigenvalues --- 0.09668 0.09786 0.10946 0.14953 0.14981 Eigenvalues --- 0.15888 0.19203 0.22024 0.36001 0.36029 Eigenvalues --- 0.36030 0.36053 0.36058 0.36059 0.36084 Eigenvalues --- 0.36182 0.36369 0.36803 0.39300 0.40082 Eigenvalues --- 0.41526 0.525751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.58992 -0.53597 0.18102 0.17997 -0.14489 R5 D4 D38 D3 D42 1 -0.14355 0.12450 0.12310 0.11077 -0.11003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05781 0.17997 0.00000 -0.10396 2 R2 -0.54902 -0.53597 0.00000 0.00291 3 R3 0.00341 0.00631 0.00000 0.01154 4 R4 0.00277 0.00771 0.00000 0.01701 5 R5 -0.06016 -0.14355 0.00000 0.01827 6 R6 -0.00004 -0.00727 0.00000 0.02074 7 R7 0.62649 0.58992 0.00000 0.04031 8 R8 -0.00423 0.00014 0.00000 0.04131 9 R9 -0.00358 -0.00516 0.00000 0.05204 10 R10 -0.06257 -0.14489 0.00000 0.05378 11 R11 -0.00358 -0.00462 0.00000 0.06293 12 R12 -0.00423 -0.00122 0.00000 0.06412 13 R13 0.05579 0.18102 0.00000 0.06473 14 R14 -0.00004 -0.00659 0.00000 0.06680 15 R15 0.00277 0.00832 0.00000 0.07118 16 R16 0.00341 0.00517 0.00000 0.07435 17 A1 0.11458 0.09011 0.00000 0.07854 18 A2 -0.04335 -0.05018 0.00000 0.08276 19 A3 -0.01770 -0.02695 0.00000 0.08451 20 A4 0.03930 0.02103 0.00000 0.08696 21 A5 -0.00507 0.09223 0.00000 0.09668 22 A6 -0.01687 -0.02608 0.00000 0.09786 23 A7 -0.00040 0.01669 0.00000 0.10946 24 A8 -0.01093 -0.01063 0.00000 0.14953 25 A9 0.00701 -0.00985 0.00000 0.14981 26 A10 -0.08826 -0.09522 0.00000 0.15888 27 A11 0.03839 0.03688 0.00000 0.19203 28 A12 0.02138 0.02130 0.00000 0.22024 29 A13 -0.03670 0.00947 0.00000 0.36001 30 A14 -0.02490 -0.07080 0.00000 0.36029 31 A15 0.01769 0.02200 0.00000 0.36030 32 A16 -0.09859 -0.10106 0.00000 0.36053 33 A17 -0.02984 -0.06756 0.00000 0.36058 34 A18 -0.02210 0.01154 0.00000 0.36059 35 A19 0.02374 0.02453 0.00000 0.36084 36 A20 0.03552 0.03140 0.00000 0.36182 37 A21 0.01887 0.02510 0.00000 0.36369 38 A22 -0.00580 0.02010 0.00000 0.36803 39 A23 0.00938 -0.01483 0.00000 0.39300 40 A24 -0.00837 -0.00866 0.00000 0.40082 41 A25 0.13989 0.09775 0.00000 0.41526 42 A26 -0.01342 0.09589 0.00000 0.52575 43 A27 0.03165 0.00980 0.000001000.00000 44 A28 -0.01869 -0.02722 0.000001000.00000 45 A29 -0.04624 -0.05184 0.000001000.00000 46 A30 -0.01847 -0.02416 0.000001000.00000 47 D1 0.02276 0.04515 0.000001000.00000 48 D2 0.03437 0.05888 0.000001000.00000 49 D3 0.13159 0.11077 0.000001000.00000 50 D4 0.14320 0.12450 0.000001000.00000 51 D5 -0.03373 -0.10933 0.000001000.00000 52 D6 -0.02213 -0.09560 0.000001000.00000 53 D7 -0.00114 -0.00460 0.000001000.00000 54 D8 -0.00106 -0.02025 0.000001000.00000 55 D9 0.01715 -0.01855 0.000001000.00000 56 D10 -0.01573 0.00584 0.000001000.00000 57 D11 -0.01564 -0.00981 0.000001000.00000 58 D12 0.00257 -0.00811 0.000001000.00000 59 D13 -0.00198 0.00900 0.000001000.00000 60 D14 -0.00190 -0.00665 0.000001000.00000 61 D15 0.01631 -0.00495 0.000001000.00000 62 D16 0.08363 0.05059 0.000001000.00000 63 D17 0.17308 0.08817 0.000001000.00000 64 D18 0.00843 -0.08333 0.000001000.00000 65 D19 0.06837 0.03671 0.000001000.00000 66 D20 0.15783 0.07429 0.000001000.00000 67 D21 -0.00682 -0.09721 0.000001000.00000 68 D22 -0.00288 0.00124 0.000001000.00000 69 D23 -0.00319 -0.00956 0.000001000.00000 70 D24 0.00670 0.00215 0.000001000.00000 71 D25 -0.01132 0.00783 0.000001000.00000 72 D26 -0.01163 -0.00297 0.000001000.00000 73 D27 -0.00175 0.00874 0.000001000.00000 74 D28 -0.00327 0.01537 0.000001000.00000 75 D29 -0.00358 0.00457 0.000001000.00000 76 D30 0.00630 0.01628 0.000001000.00000 77 D31 -0.09508 -0.05789 0.000001000.00000 78 D32 -0.07903 -0.04554 0.000001000.00000 79 D33 -0.00863 0.07460 0.000001000.00000 80 D34 0.00742 0.08695 0.000001000.00000 81 D35 -0.17499 -0.09961 0.000001000.00000 82 D36 -0.15893 -0.08726 0.000001000.00000 83 D37 -0.02123 -0.04020 0.000001000.00000 84 D38 0.04011 0.12310 0.000001000.00000 85 D39 -0.13696 -0.09642 0.000001000.00000 86 D40 -0.03367 -0.05381 0.000001000.00000 87 D41 0.02767 0.10949 0.000001000.00000 88 D42 -0.14940 -0.11003 0.000001000.00000 RFO step: Lambda0=2.486406914D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04396 0.00000 0.00000 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04395 0.00000 0.00000 0.00003 0.00003 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61056 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07438 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A5 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A11 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A14 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A27 1.76405 0.00000 0.00000 0.00001 0.00001 1.76405 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13016 0.00000 0.00000 -0.00001 -0.00001 1.13014 D2 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30378 0.00000 0.00000 0.00000 0.00000 0.30378 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91403 0.00000 0.00000 0.00000 0.00000 2.91403 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D9 2.17065 0.00000 0.00000 0.00004 0.00004 2.17070 D10 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D11 2.01576 0.00000 0.00000 0.00004 0.00004 2.01580 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D14 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D15 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D16 -1.13012 0.00000 0.00000 -0.00003 -0.00003 -1.13014 D17 -3.07194 0.00000 0.00000 0.00000 0.00000 -3.07195 D18 0.60102 0.00000 0.00000 -0.00002 -0.00002 0.60100 D19 1.63803 0.00000 0.00000 -0.00003 -0.00003 1.63801 D20 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D21 -2.91401 0.00000 0.00000 -0.00002 -0.00002 -2.91404 D22 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D23 2.09664 0.00000 0.00000 0.00005 0.00005 2.09669 D24 -2.17075 0.00000 0.00000 0.00005 0.00005 -2.17070 D25 2.17066 0.00000 0.00000 0.00004 0.00004 2.17070 D26 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01579 D27 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D28 -2.09673 0.00000 0.00000 0.00004 0.00004 -2.09669 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 2.01575 0.00000 0.00000 0.00005 0.00005 2.01580 D31 1.13017 0.00000 0.00000 -0.00002 -0.00002 1.13015 D32 -1.63798 0.00000 0.00000 -0.00002 -0.00002 -1.63800 D33 -0.60099 0.00000 0.00000 -0.00001 -0.00001 -0.60100 D34 2.91405 0.00000 0.00000 -0.00001 -0.00001 2.91404 D35 3.07196 0.00000 0.00000 -0.00002 -0.00002 3.07194 D36 0.30382 0.00000 0.00000 -0.00002 -0.00002 0.30379 D37 -1.13013 0.00000 0.00000 -0.00002 -0.00002 -1.13015 D38 0.60103 0.00000 0.00000 -0.00003 -0.00003 0.60100 D39 -3.07191 0.00000 0.00000 -0.00003 -0.00003 -3.07193 D40 1.63802 0.00000 0.00000 -0.00002 -0.00002 1.63800 D41 -2.91401 0.00000 0.00000 -0.00003 -0.00003 -2.91403 D42 -0.30376 0.00000 0.00000 -0.00003 -0.00003 -0.30378 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-1.515961D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866695 2.246561 1.392274 2 6 0 0.562113 0.950399 1.760490 3 6 0 0.648669 -0.097727 0.864762 4 6 0 -0.849564 0.369012 -0.590220 5 6 0 -1.383925 1.556641 -0.129368 6 6 0 -0.631539 2.713301 -0.062708 7 1 0 0.726629 3.045480 2.096154 8 1 0 -0.065742 0.814454 2.624139 9 1 0 -2.260004 1.498024 0.493224 10 1 0 0.115720 2.889673 -0.814044 11 1 0 -1.060415 3.602191 0.360702 12 1 0 1.650547 2.411532 0.676475 13 1 0 0.342799 -1.081674 1.167464 14 1 0 1.419033 -0.077763 0.116331 15 1 0 -0.115789 0.400375 -1.374184 16 1 0 -1.444253 -0.524960 -0.567998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139981 0.000000 5 C 2.802976 2.779597 2.802975 1.381445 0.000000 6 C 2.139983 2.802978 3.225061 2.412777 1.381445 7 H 1.073935 2.128169 3.376708 4.106637 3.409403 8 H 2.106624 1.076370 2.106624 3.338398 3.141695 9 H 3.338390 3.141688 3.338389 2.106623 1.076370 10 H 2.417726 3.253964 3.467995 2.708431 2.120068 11 H 2.572086 3.409400 4.106634 3.376708 2.128168 12 H 1.074248 2.120068 2.708430 3.467990 3.253958 13 H 3.376708 2.128168 1.073935 2.572095 3.409407 14 H 2.708429 2.120067 1.074248 2.417717 3.253954 15 H 3.467992 3.253961 2.417722 1.074248 2.120068 16 H 4.106638 3.409405 2.572090 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572090 0.000000 8 H 3.338397 2.425716 0.000000 9 H 2.106623 3.726122 3.134143 0.000000 10 H 1.074248 2.977707 4.020021 3.047902 0.000000 11 H 1.073935 2.552498 3.726124 2.425716 1.808591 12 H 2.417721 1.808591 3.047901 4.020012 2.192251 13 H 4.106641 4.247728 2.425718 3.726128 4.444045 14 H 3.467988 3.762149 3.047902 4.020008 3.371928 15 H 2.708430 4.444040 4.020019 3.047902 2.562022 16 H 3.376708 4.955650 3.726131 2.425718 3.762150 11 12 13 14 15 11 H 0.000000 12 H 2.977700 0.000000 13 H 4.955650 3.762149 0.000000 14 H 4.444034 2.562020 1.808590 0.000000 15 H 3.762150 3.371928 2.977708 2.192243 0.000000 16 H 4.247727 4.444039 2.552511 2.977700 1.808590 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 1.069992 1.206388 -0.178349 2 6 0 1.389800 -0.000001 0.413884 3 6 0 1.069989 -1.206389 -0.178348 4 6 0 -1.069992 -1.206388 -0.178347 5 6 0 -1.389798 0.000001 0.413886 6 6 0 -1.069991 1.206389 -0.178347 7 1 0 1.276253 2.123863 0.340334 8 1 0 1.567077 0.000000 1.475555 9 1 0 -1.567066 0.000002 1.475559 10 1 0 -1.096128 1.281013 -1.249681 11 1 0 -1.276245 2.123864 0.340338 12 1 0 1.096122 1.281009 -1.249683 13 1 0 1.276256 -2.123865 0.340332 14 1 0 1.096117 -1.281011 -1.249682 15 1 0 -1.096127 -1.281010 -1.249681 16 1 0 -1.276255 -2.123863 0.340335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349377 3.7587359 2.3801746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317850773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 5 cycles Convg = 0.7217D-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 -0.000000259 -0.000000634 -0.000000158 2 6 0.000000013 0.000000848 -0.000000113 3 6 0.000000436 -0.000000271 -0.000000098 4 6 -0.000000255 -0.000000326 -0.000000164 5 6 0.000000497 0.000000734 0.000000370 6 6 -0.000000296 -0.000000534 0.000000358 7 1 0.000000220 -0.000000038 0.000000126 8 1 -0.000000032 -0.000000112 -0.000000053 9 1 -0.000000068 -0.000000094 -0.000000084 10 1 0.000000101 -0.000000043 0.000000121 11 1 -0.000000266 0.000000134 -0.000000419 12 1 0.000000017 0.000000033 0.000000005 13 1 -0.000000277 0.000000109 -0.000000075 14 1 0.000000198 0.000000070 0.000000133 15 1 0.000000046 0.000000104 0.000000015 16 1 -0.000000075 0.000000020 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000848 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000599 RMS 0.000000132 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10198 0.00307 0.01151 0.01656 0.01824 Eigenvalues --- 0.02078 0.03812 0.04124 0.05173 0.05358 Eigenvalues --- 0.06291 0.06394 0.06477 0.06673 0.07204 Eigenvalues --- 0.07436 0.07847 0.08276 0.08465 0.08691 Eigenvalues --- 0.09648 0.09781 0.10880 0.14953 0.14982 Eigenvalues --- 0.15879 0.19203 0.21979 0.35998 0.36029 Eigenvalues --- 0.36030 0.36054 0.36058 0.36059 0.36091 Eigenvalues --- 0.36195 0.36369 0.36818 0.39301 0.39996 Eigenvalues --- 0.41525 0.528541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R10 1 0.59130 -0.53237 0.17952 0.17895 -0.14508 R5 D38 D4 D41 D5 1 -0.14385 0.12572 0.12239 0.11126 -0.10965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05781 0.17895 0.00000 -0.10198 2 R2 -0.54902 -0.53237 0.00000 0.00307 3 R3 0.00341 0.00631 0.00000 0.01151 4 R4 0.00277 0.00767 0.00000 0.01656 5 R5 -0.06016 -0.14385 0.00000 0.01824 6 R6 -0.00004 -0.00703 0.00000 0.02078 7 R7 0.62649 0.59130 0.00000 0.03812 8 R8 -0.00423 0.00010 0.00000 0.04124 9 R9 -0.00358 -0.00552 0.00000 0.05173 10 R10 -0.06257 -0.14508 0.00000 0.05358 11 R11 -0.00358 -0.00480 0.00000 0.06291 12 R12 -0.00423 -0.00145 0.00000 0.06394 13 R13 0.05579 0.17952 0.00000 0.06477 14 R14 -0.00004 -0.00642 0.00000 0.06673 15 R15 0.00277 0.00827 0.00000 0.07204 16 R16 0.00341 0.00501 0.00000 0.07436 17 A1 0.11458 0.08977 0.00000 0.07847 18 A2 -0.04335 -0.05119 0.00000 0.08276 19 A3 -0.01770 -0.02581 0.00000 0.08465 20 A4 0.03930 0.01999 0.00000 0.08691 21 A5 -0.00507 0.09245 0.00000 0.09648 22 A6 -0.01687 -0.02552 0.00000 0.09781 23 A7 -0.00040 0.01764 0.00000 0.10880 24 A8 -0.01093 -0.01125 0.00000 0.14953 25 A9 0.00701 -0.01008 0.00000 0.14982 26 A10 -0.08826 -0.09489 0.00000 0.15879 27 A11 0.03839 0.03638 0.00000 0.19203 28 A12 0.02138 0.02239 0.00000 0.21979 29 A13 -0.03670 0.01027 0.00000 0.35998 30 A14 -0.02490 -0.07507 0.00000 0.36029 31 A15 0.01769 0.02297 0.00000 0.36030 32 A16 -0.09859 -0.10075 0.00000 0.36054 33 A17 -0.02984 -0.07067 0.00000 0.36058 34 A18 -0.02210 0.01089 0.00000 0.36059 35 A19 0.02374 0.02552 0.00000 0.36091 36 A20 0.03552 0.03112 0.00000 0.36195 37 A21 0.01887 0.02613 0.00000 0.36369 38 A22 -0.00580 0.02105 0.00000 0.36818 39 A23 0.00938 -0.01507 0.00000 0.39301 40 A24 -0.00837 -0.00963 0.00000 0.39996 41 A25 0.13989 0.09803 0.00000 0.41525 42 A26 -0.01342 0.09598 0.00000 0.52854 43 A27 0.03165 0.00866 0.000001000.00000 44 A28 -0.01869 -0.02605 0.000001000.00000 45 A29 -0.04625 -0.05310 0.000001000.00000 46 A30 -0.01847 -0.02359 0.000001000.00000 47 D1 0.02276 0.04526 0.000001000.00000 48 D2 0.03437 0.05878 0.000001000.00000 49 D3 0.13160 0.10887 0.000001000.00000 50 D4 0.14320 0.12239 0.000001000.00000 51 D5 -0.03373 -0.10965 0.000001000.00000 52 D6 -0.02213 -0.09613 0.000001000.00000 53 D7 -0.00114 -0.00639 0.000001000.00000 54 D8 -0.00105 -0.02333 0.000001000.00000 55 D9 0.01716 -0.02210 0.000001000.00000 56 D10 -0.01573 0.00574 0.000001000.00000 57 D11 -0.01564 -0.01120 0.000001000.00000 58 D12 0.00257 -0.00997 0.000001000.00000 59 D13 -0.00198 0.00839 0.000001000.00000 60 D14 -0.00190 -0.00855 0.000001000.00000 61 D15 0.01631 -0.00731 0.000001000.00000 62 D16 0.08362 0.05192 0.000001000.00000 63 D17 0.17308 0.08850 0.000001000.00000 64 D18 0.00843 -0.08653 0.000001000.00000 65 D19 0.06837 0.03816 0.000001000.00000 66 D20 0.15783 0.07474 0.000001000.00000 67 D21 -0.00682 -0.10029 0.000001000.00000 68 D22 -0.00288 -0.00034 0.000001000.00000 69 D23 -0.00319 -0.01097 0.000001000.00000 70 D24 0.00670 0.00102 0.000001000.00000 71 D25 -0.01132 0.00618 0.000001000.00000 72 D26 -0.01163 -0.00444 0.000001000.00000 73 D27 -0.00174 0.00754 0.000001000.00000 74 D28 -0.00327 0.01384 0.000001000.00000 75 D29 -0.00358 0.00321 0.000001000.00000 76 D30 0.00631 0.01520 0.000001000.00000 77 D31 -0.09508 -0.05807 0.000001000.00000 78 D32 -0.07903 -0.04471 0.000001000.00000 79 D33 -0.00863 0.07761 0.000001000.00000 80 D34 0.00742 0.09096 0.000001000.00000 81 D35 -0.17499 -0.10050 0.000001000.00000 82 D36 -0.15894 -0.08715 0.000001000.00000 83 D37 -0.02123 -0.03825 0.000001000.00000 84 D38 0.04011 0.12572 0.000001000.00000 85 D39 -0.13696 -0.09265 0.000001000.00000 86 D40 -0.03367 -0.05271 0.000001000.00000 87 D41 0.02767 0.11126 0.000001000.00000 88 D42 -0.14940 -0.10711 0.000001000.00000 RFO step: Lambda0=2.719560688D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59513 0.00000 0.00000 0.00000 0.00000 1.59513 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59513 A27 1.76405 0.00000 0.00000 0.00000 0.00000 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13014 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63801 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D4 0.30378 0.00000 0.00000 0.00000 0.00000 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91403 0.00000 0.00000 0.00000 0.00000 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00001 0.00001 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13014 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07194 D18 0.60100 0.00000 0.00000 0.00000 0.00000 0.60099 D19 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D21 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D26 -2.01579 0.00000 0.00000 0.00000 0.00000 -2.01579 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 0.00000 0.00000 -1.63800 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 -0.00001 -0.00001 0.60100 D39 -3.07193 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D40 1.63800 0.00000 0.00000 0.00000 0.00000 1.63800 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D42 -0.30378 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-7.490236D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 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) 2.14 1.5528 3.6382 -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) 1.3814 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) 1.3814 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) 103.3856 64.1121 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 121.8675 112.7375 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8535 121.8227 112.8417 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.073 98.0785 111.1992 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 108.8384 112.3225 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 116.3095 107.715 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 124.8058 124.8058 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4502 119.6797 115.5065 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 115.5065 119.6797 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3856 100.0 62.3252 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 112.7375 121.8675 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8536 112.8417 121.8227 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0735 111.1992 101.3315 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3937 112.3225 107.234 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 107.715 116.3095 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 100.0 59.7999 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 112.3225 104.7724 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0731 111.1992 106.1643 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8536 112.8417 121.8227 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 112.7375 121.8675 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6861 107.715 116.3095 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 124.8058 124.8058 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 115.5065 119.6797 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4502 119.6797 115.5065 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 64.1121 111.3488 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3942 108.8384 109.4122 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0728 98.0785 108.3445 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8536 121.8227 109.9612 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 121.8675 109.9726 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 116.3095 107.715 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7525 95.8716 114.6688 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.851 -83.0466 -64.2899 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.009 179.1081 -127.1654 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4055 0.1899 53.876 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4348 -1.0921 -4.854 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9617 179.9897 176.1873 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1315 -116.9816 -121.7602 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3717 121.5904 121.0626 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3718 -121.5904 -119.2978 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 121.4279 118.942 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 0.0 1.7648 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1314 116.9816 119.9012 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0001 0.0 -1.8591 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -121.4279 -119.0362 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7525 -114.6688 -92.8226 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0096 127.1654 -179.1081 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 4.854 1.0921 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.851 64.2899 86.0956 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4061 -53.876 -0.1899 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9619 -176.1873 -179.9897 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 0.0 -2.283 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1314 119.9012 116.2379 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.372 -119.2978 -120.143 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.372 119.2978 117.91 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4965 -120.801 -123.5691 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 0.0 0.05 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1314 -119.9012 -119.7161 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 0.0 -1.1952 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4967 120.801 122.424 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7528 114.6688 88.1074 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8505 -64.2899 -90.8108 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4347 -4.854 -1.0921 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9621 176.1873 179.9897 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0093 -127.1654 179.1081 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4061 53.876 0.1899 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7527 -95.8716 -114.6688 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4348 1.0921 6.7722 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0088 -179.1081 125.2258 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8505 83.0466 64.2899 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9619 -179.9897 -174.2691 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4056 -0.1899 -55.8156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866695 2.246561 1.392274 2 6 0 0.562113 0.950399 1.760490 3 6 0 0.648669 -0.097727 0.864762 4 6 0 -0.849564 0.369012 -0.590220 5 6 0 -1.383925 1.556641 -0.129368 6 6 0 -0.631539 2.713301 -0.062708 7 1 0 0.726629 3.045480 2.096154 8 1 0 -0.065742 0.814454 2.624139 9 1 0 -2.260004 1.498024 0.493224 10 1 0 0.115720 2.889673 -0.814044 11 1 0 -1.060415 3.602191 0.360702 12 1 0 1.650547 2.411532 0.676475 13 1 0 0.342799 -1.081674 1.167464 14 1 0 1.419033 -0.077763 0.116331 15 1 0 -0.115789 0.400375 -1.374184 16 1 0 -1.444253 -0.524960 -0.567998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139981 0.000000 5 C 2.802976 2.779597 2.802975 1.381445 0.000000 6 C 2.139983 2.802978 3.225061 2.412777 1.381445 7 H 1.073935 2.128169 3.376708 4.106637 3.409403 8 H 2.106624 1.076370 2.106624 3.338398 3.141695 9 H 3.338390 3.141688 3.338389 2.106623 1.076370 10 H 2.417726 3.253964 3.467995 2.708431 2.120068 11 H 2.572086 3.409400 4.106634 3.376708 2.128168 12 H 1.074248 2.120068 2.708430 3.467990 3.253958 13 H 3.376708 2.128168 1.073935 2.572095 3.409407 14 H 2.708429 2.120067 1.074248 2.417717 3.253954 15 H 3.467992 3.253961 2.417722 1.074248 2.120068 16 H 4.106638 3.409405 2.572090 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572090 0.000000 8 H 3.338397 2.425716 0.000000 9 H 2.106623 3.726122 3.134143 0.000000 10 H 1.074248 2.977707 4.020021 3.047902 0.000000 11 H 1.073935 2.552498 3.726124 2.425716 1.808591 12 H 2.417721 1.808591 3.047901 4.020012 2.192251 13 H 4.106641 4.247728 2.425718 3.726128 4.444045 14 H 3.467988 3.762149 3.047902 4.020008 3.371928 15 H 2.708430 4.444040 4.020019 3.047902 2.562022 16 H 3.376708 4.955650 3.726131 2.425718 3.762150 11 12 13 14 15 11 H 0.000000 12 H 2.977700 0.000000 13 H 4.955650 3.762149 0.000000 14 H 4.444034 2.562020 1.808590 0.000000 15 H 3.762150 3.371928 2.977708 2.192243 0.000000 16 H 4.247727 4.444039 2.552511 2.977700 1.808590 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 1.069992 1.206388 -0.178349 2 6 0 1.389800 -0.000001 0.413884 3 6 0 1.069989 -1.206389 -0.178348 4 6 0 -1.069992 -1.206388 -0.178347 5 6 0 -1.389798 0.000001 0.413886 6 6 0 -1.069991 1.206389 -0.178347 7 1 0 1.276253 2.123863 0.340334 8 1 0 1.567077 0.000000 1.475555 9 1 0 -1.567066 0.000002 1.475559 10 1 0 -1.096128 1.281013 -1.249681 11 1 0 -1.276245 2.123864 0.340338 12 1 0 1.096122 1.281009 -1.249683 13 1 0 1.276256 -2.123865 0.340332 14 1 0 1.096117 -1.281011 -1.249682 15 1 0 -1.096127 -1.281010 -1.249681 16 1 0 -1.276255 -2.123863 0.340335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349377 3.7587359 2.3801746 ********************************************************************** 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 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281976 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342118 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281976 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342118 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016283 -0.000075 0.000332 0.000909 -0.054304 0.395187 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392458 12 H 0.395187 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044227 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395187 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392458 -0.044227 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016283 -0.009492 0.395187 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395187 0.392458 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395187 0.392458 5 C 0.000417 -0.000075 -0.054304 -0.044227 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427200 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214949 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214949 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010747 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -1.4130 XYY= 0.0000 XXY= -0.0001 XXZ= 2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1819 YYYY= -307.7764 ZZZZ= -89.1393 XXXY= 0.0001 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -116.4724 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317850773D+02 E-N=-9.960091605264D+02 KE= 2.312135924595D+02 1|1|UNPC-CHWS-264|FTS|RHF|3-21G|C6H10|FC1510|31-Jan-2013|0||# opt=(tig ht,qst2) freq hf/3-21g geom=connectivity int=grid=fine||BOAT_TS_321G|| 0,1|C,0.8666949509,2.2465613573,1.3922742534|C,0.5621132668,0.95039851 86,1.7604904391|C,0.6486688467,-0.0977274529,0.8647620772|C,-0.8495636 508,0.3690123395,-0.5902202009|C,-1.3839251441,1.5566412003,-0.1293683 071|C,-0.6315389969,2.7133013488,-0.0627083774|H,0.7266288681,3.045479 9633,2.0961535518|H,-0.0657423635,0.8144535778,2.6241389634|H,-2.26000 44616,1.4980237812,0.4932242495|H,0.1157197227,2.8896732071,-0.8140441 457|H,-1.0604149275,3.6021908598,0.3607019202|H,1.6505472583,2.4115318 463,0.6764752108|H,0.3427993188,-1.0816742801,1.1674637832|H,1.4190329 911,-0.0777625651,0.116331437|H,-0.1157889775,0.4003752141,-1.37418392 18|H,-1.4442528215,-0.524960016,-0.5679975228||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6028025|RMSD=7.217e-009|RMSF=2.773e-007|Dipole=0.0 441341,0.0057107,-0.0436139|Quadrupole=-1.115603,2.0385518,-0.9229488, 1.0133444,-3.0654947,1.0245883|PG=C01 [X(C6H10)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 16:38:49 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,7=10,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-4,116=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=1,7=10,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G.chk ------------ BOAT_TS_321G ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8666949509,2.2465613573,1.3922742534 C,0,0.5621132668,0.9503985186,1.7604904391 C,0,0.6486688467,-0.0977274529,0.8647620772 C,0,-0.8495636508,0.3690123395,-0.5902202009 C,0,-1.3839251441,1.5566412003,-0.1293683071 C,0,-0.6315389969,2.7133013488,-0.0627083774 H,0,0.7266288681,3.0454799633,2.0961535518 H,0,-0.0657423635,0.8144535778,2.6241389634 H,0,-2.2600044616,1.4980237812,0.4932242495 H,0,0.1157197227,2.8896732071,-0.8140441457 H,0,-1.0604149275,3.6021908598,0.3607019202 H,0,1.6505472583,2.4115318463,0.6764752108 H,0,0.3427993188,-1.0816742801,1.1674637832 H,0,1.4190329911,-0.0777625651,0.116331437 H,0,-0.1157889775,0.4003752141,-1.3741839218 H,0,-1.4442528215,-0.524960016,-0.5679975228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 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) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3856 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6393 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8535 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.073 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3939 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6842 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4502 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4503 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3856 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6393 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8536 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0735 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3937 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6861 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3855 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.394 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0731 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8536 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6861 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6842 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4503 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4502 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3855 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3942 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0728 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8536 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6393 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6862 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.851 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.009 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4055 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4348 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9617 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1315 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3717 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3718 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4966 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1314 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4968 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7525 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0096 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4346 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.851 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4061 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9619 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1314 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.372 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.372 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4965 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1314 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4967 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7528 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8505 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4347 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9621 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0093 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7527 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4348 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0088 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8505 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9619 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4056 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 0.866695 2.246561 1.392274 2 6 0 0.562113 0.950399 1.760490 3 6 0 0.648669 -0.097727 0.864762 4 6 0 -0.849564 0.369012 -0.590220 5 6 0 -1.383925 1.556641 -0.129368 6 6 0 -0.631539 2.713301 -0.062708 7 1 0 0.726629 3.045480 2.096154 8 1 0 -0.065742 0.814454 2.624139 9 1 0 -2.260004 1.498024 0.493224 10 1 0 0.115720 2.889673 -0.814044 11 1 0 -1.060415 3.602191 0.360702 12 1 0 1.650547 2.411532 0.676475 13 1 0 0.342799 -1.081674 1.167464 14 1 0 1.419033 -0.077763 0.116331 15 1 0 -0.115789 0.400375 -1.374184 16 1 0 -1.444253 -0.524960 -0.567998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381445 0.000000 3 C 2.412777 1.381445 0.000000 4 C 3.225061 2.802977 2.139981 0.000000 5 C 2.802976 2.779597 2.802975 1.381445 0.000000 6 C 2.139983 2.802978 3.225061 2.412777 1.381445 7 H 1.073935 2.128169 3.376708 4.106637 3.409403 8 H 2.106624 1.076370 2.106624 3.338398 3.141695 9 H 3.338390 3.141688 3.338389 2.106623 1.076370 10 H 2.417726 3.253964 3.467995 2.708431 2.120068 11 H 2.572086 3.409400 4.106634 3.376708 2.128168 12 H 1.074248 2.120068 2.708430 3.467990 3.253958 13 H 3.376708 2.128168 1.073935 2.572095 3.409407 14 H 2.708429 2.120067 1.074248 2.417717 3.253954 15 H 3.467992 3.253961 2.417722 1.074248 2.120068 16 H 4.106638 3.409405 2.572090 1.073935 2.128168 6 7 8 9 10 6 C 0.000000 7 H 2.572090 0.000000 8 H 3.338397 2.425716 0.000000 9 H 2.106623 3.726122 3.134143 0.000000 10 H 1.074248 2.977707 4.020021 3.047902 0.000000 11 H 1.073935 2.552498 3.726124 2.425716 1.808591 12 H 2.417721 1.808591 3.047901 4.020012 2.192251 13 H 4.106641 4.247728 2.425718 3.726128 4.444045 14 H 3.467988 3.762149 3.047902 4.020008 3.371928 15 H 2.708430 4.444040 4.020019 3.047902 2.562022 16 H 3.376708 4.955650 3.726131 2.425718 3.762150 11 12 13 14 15 11 H 0.000000 12 H 2.977700 0.000000 13 H 4.955650 3.762149 0.000000 14 H 4.444034 2.562020 1.808590 0.000000 15 H 3.762150 3.371928 2.977708 2.192243 0.000000 16 H 4.247727 4.444039 2.552511 2.977700 1.808590 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 1.069992 1.206388 -0.178349 2 6 0 1.389800 -0.000001 0.413884 3 6 0 1.069989 -1.206389 -0.178348 4 6 0 -1.069992 -1.206388 -0.178347 5 6 0 -1.389798 0.000001 0.413886 6 6 0 -1.069991 1.206389 -0.178347 7 1 0 1.276253 2.123863 0.340334 8 1 0 1.567077 0.000000 1.475555 9 1 0 -1.567066 0.000002 1.475559 10 1 0 -1.096128 1.281013 -1.249681 11 1 0 -1.276245 2.123864 0.340338 12 1 0 1.096122 1.281009 -1.249683 13 1 0 1.276256 -2.123865 0.340332 14 1 0 1.096117 -1.281011 -1.249682 15 1 0 -1.096127 -1.281010 -1.249681 16 1 0 -1.276255 -2.123863 0.340335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349377 3.7587359 2.3801746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8317850773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\BOAT5_TS_321G.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802490 A.U. after 1 cycles Convg = 0.2093D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03909 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31348 -0.29214 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26438 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63306 0.84104 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12985 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31745 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61230 1.78588 Alpha virt. eigenvalues -- 1.84859 1.86657 1.97391 2.11065 2.63466 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342117 0.439227 -0.105803 -0.020010 -0.032993 0.081179 2 C 0.439227 5.281976 0.439227 -0.032993 -0.086029 -0.032993 3 C -0.105803 0.439227 5.342117 0.081180 -0.032993 -0.020010 4 C -0.020010 -0.032993 0.081180 5.342118 0.439227 -0.105803 5 C -0.032993 -0.086029 -0.032993 0.439227 5.281976 0.439227 6 C 0.081179 -0.032993 -0.020010 -0.105803 0.439227 5.342118 7 H 0.392459 -0.044228 0.003247 0.000120 0.000417 -0.009492 8 H -0.043470 0.407757 -0.043470 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043470 0.407757 -0.043470 10 H -0.016283 -0.000075 0.000332 0.000909 -0.054304 0.395187 11 H -0.009492 0.000417 0.000120 0.003247 -0.044228 0.392458 12 H 0.395187 -0.054304 0.000909 0.000332 -0.000075 -0.016284 13 H 0.003247 -0.044227 0.392459 -0.009492 0.000417 0.000120 14 H 0.000909 -0.054304 0.395188 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395187 -0.054304 0.000909 16 H 0.000120 0.000417 -0.009492 0.392458 -0.044227 0.003247 7 8 9 10 11 12 1 C 0.392459 -0.043470 0.000474 -0.016283 -0.009492 0.395187 2 C -0.044228 0.407757 -0.000293 -0.000075 0.000417 -0.054304 3 C 0.003247 -0.043470 0.000474 0.000332 0.000120 0.000909 4 C 0.000120 0.000474 -0.043470 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407757 -0.054304 -0.044228 -0.000075 6 C -0.009492 0.000474 -0.043470 0.395187 0.392458 -0.016284 7 H 0.468337 -0.002370 -0.000007 0.000226 -0.000081 -0.023485 8 H -0.002370 0.469750 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469750 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477432 -0.023485 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023485 0.468337 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001575 0.000226 0.477432 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044227 -0.054304 -0.000075 0.000417 3 C 0.392459 0.395188 -0.016284 -0.009492 4 C -0.009492 -0.016284 0.395187 0.392458 5 C 0.000417 -0.000075 -0.054304 -0.044227 6 C 0.000120 0.000332 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468337 -0.023485 0.000226 -0.000081 14 H -0.023485 0.477432 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477432 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468337 Mulliken atomic charges: 1 1 C -0.427201 2 C -0.219501 3 C -0.427201 4 C -0.427201 5 C -0.219501 6 C -0.427201 7 H 0.214948 8 H 0.208755 9 H 0.208755 10 H 0.217625 11 H 0.214949 12 H 0.217625 13 H 0.214948 14 H 0.217625 15 H 0.217625 16 H 0.214949 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010747 3 C 0.005373 4 C 0.005373 5 C -0.010746 6 C 0.005373 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064397 2 C -0.168905 3 C 0.064397 4 C 0.064398 5 C -0.168906 6 C 0.064397 7 H 0.004927 8 H 0.022892 9 H 0.022892 10 H 0.003683 11 H 0.004927 12 H 0.003683 13 H 0.004926 14 H 0.003683 15 H 0.003683 16 H 0.004926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073006 2 C -0.146013 3 C 0.073006 4 C 0.073007 5 C -0.146013 6 C 0.073007 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8230 YY= -35.7149 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1788 ZZ= 2.7505 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= -1.4130 XYY= 0.0000 XXY= -0.0001 XXZ= 2.2483 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1819 YYYY= -307.7764 ZZZZ= -89.1393 XXXY= 0.0001 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -116.4724 XXZZ= -75.9979 YYZZ= -68.2309 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288317850773D+02 E-N=-9.960091604387D+02 KE= 2.312135924278D+02 Exact polarizability: 63.747 0.000 74.237 0.000 0.000 50.334 Approx polarizability: 59.558 0.000 74.157 0.000 0.000 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9772 -0.0922 -0.0004 0.0005 0.0008 0.1902 Low frequencies --- 0.4318 155.2763 381.9886 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -839.9772 155.2763 381.9886 Red. masses -- 8.4532 2.2249 5.3916 Frc consts -- 3.5141 0.0316 0.4635 IR Inten -- 1.6193 0.0000 0.0608 Raman Activ -- 27.0067 0.1941 42.0845 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 9 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2221 441.8602 459.2526 Red. masses -- 4.5464 2.1411 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2189 0.0034 Raman Activ -- 21.0826 18.1776 1.7881 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 4 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 7 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 12 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 13 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 14 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7764 494.2070 858.4667 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7655 0.0414 0.1264 Raman Activ -- 0.6453 8.2019 5.1426 Depolar (P) -- 0.7500 0.1990 0.7301 Depolar (U) -- 0.8571 0.3319 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 4 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 13 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 14 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4353 872.0670 886.0752 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.8891 71.8217 7.4152 Raman Activ -- 1.1333 6.2472 0.6270 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 -0.02 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 0.02 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 -- 981.2519 1085.2485 1105.8379 Red. masses -- 1.2295 1.0423 1.8281 Frc consts -- 0.6975 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6492 Raman Activ -- 0.7789 3.8296 7.1461 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0913 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 -- 1119.3070 1131.1390 1160.7076 Red. masses -- 1.0766 1.9131 1.2594 Frc consts -- 0.7947 1.4422 0.9997 IR Inten -- 0.2040 26.4740 0.1531 Raman Activ -- 0.0001 0.1135 19.2995 Depolar (P) -- 0.7500 0.7500 0.3201 Depolar (U) -- 0.8571 0.8571 0.4849 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 -- 1162.5786 1188.2196 1198.1740 Red. masses -- 1.2211 1.2189 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5116 0.0000 0.0000 Raman Activ -- 2.9768 5.4190 6.9397 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 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 0.05 -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 -- 1218.4933 1396.5617 1403.1182 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1115 1.6648 2.4275 IR Inten -- 20.3651 3.5400 2.1048 Raman Activ -- 3.2419 7.0421 2.6145 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 -0.20 0.05 0.06 0.41 -0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6732 1423.6107 1583.0290 Red. masses -- 1.8757 1.3468 1.3352 Frc consts -- 2.2211 1.6081 1.9713 IR Inten -- 0.1061 0.0000 10.4166 Raman Activ -- 9.9354 8.8623 0.0175 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 4 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 7 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 13 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 14 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7699 1671.4532 1687.0934 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0889 2.5269 IR Inten -- 0.0000 0.5774 0.0564 Raman Activ -- 9.3342 3.5412 23.4316 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 0.08 -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 0.07 0.02 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.07 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 0.08 -0.02 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.06 -0.08 0.27 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 -0.34 -0.05 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.06 -0.08 0.27 12 1 -0.05 -0.26 -0.04 0.04 0.32 0.06 -0.09 -0.34 -0.05 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 -0.08 -0.27 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.09 -0.34 0.05 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.09 -0.34 0.05 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 -0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1692 1747.5868 3302.0159 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1369 6.8794 IR Inten -- 8.4660 0.0000 0.3765 Raman Activ -- 10.5322 22.2295 20.5973 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 -0.33 -0.01 0.00 0.20 0.05 0.22 0.13 8 1 0.00 0.00 -0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.00 -0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 -0.06 0.32 0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 11 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 0.05 -0.22 -0.13 12 1 0.06 0.32 0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.01 -0.16 -0.33 0.01 0.00 -0.20 0.05 -0.22 0.13 14 1 0.07 -0.32 0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 15 1 -0.07 -0.32 0.06 0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.01 -0.16 -0.33 0.01 0.00 0.20 0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8394 3307.3164 3308.9549 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8062 6.9703 6.9378 IR Inten -- 0.0000 27.4528 31.1090 Raman Activ -- 26.9746 77.5848 2.1964 Depolar (P) -- 0.7500 0.7015 0.7500 Depolar (U) -- 0.8571 0.8246 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 -- 3317.4750 3324.6105 3379.7698 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9336 1.1084 0.0000 Raman Activ -- 0.2698 361.9232 23.5088 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 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 -- 3383.8709 3396.8096 3403.6351 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5813 12.5586 40.1075 Raman Activ -- 36.0688 92.0751 97.7708 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 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 -- 397.96383 480.14578 758.23900 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53494 3.75874 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.9 (Joules/Mol) 95.30233 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.41 549.60 568.64 635.74 660.76 (Kelvin) 661.51 711.05 1235.14 1245.17 1254.71 1274.86 1411.80 1561.43 1591.05 1610.43 1627.45 1670.00 1672.69 1709.58 1723.90 1753.14 2009.34 2018.77 2039.71 2048.26 2277.62 2301.71 2404.85 2427.35 2427.46 2514.38 4750.86 4752.04 4758.48 4760.84 4773.10 4783.37 4862.73 4868.63 4887.25 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.607 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 0.257589D-56 -56.589072 -130.301154 Total V=0 0.185325D+14 13.267935 30.550550 Vib (Bot) 0.646804D-69 -69.189227 -159.314083 Vib (Bot) 1 0.130384D+01 0.115224 0.265312 Vib (Bot) 2 0.472668D+00 -0.325444 -0.749362 Vib (Bot) 3 0.452549D+00 -0.344334 -0.792859 Vib (Bot) 4 0.390655D+00 -0.408207 -0.939930 Vib (Bot) 5 0.370587D+00 -0.431109 -0.992666 Vib (Bot) 6 0.370005D+00 -0.431792 -0.994239 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095821 Vib (V=0) 0.465350D+01 0.667780 1.537620 Vib (V=0) 1 0.189642D+01 0.277935 0.639969 Vib (V=0) 2 0.118805D+01 0.074835 0.172315 Vib (V=0) 3 0.117439D+01 0.069812 0.160748 Vib (V=0) 4 0.113452D+01 0.054811 0.126207 Vib (V=0) 5 0.112236D+01 0.050133 0.115436 Vib (V=0) 6 0.112202D+01 0.049999 0.115127 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 0.136257D+06 5.134358 11.822296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000246 -0.000000630 -0.000000153 2 6 0.000000018 0.000000876 -0.000000108 3 6 0.000000426 -0.000000266 -0.000000107 4 6 -0.000000250 -0.000000329 -0.000000164 5 6 0.000000500 0.000000748 0.000000371 6 6 -0.000000296 -0.000000530 0.000000356 7 1 0.000000222 -0.000000049 0.000000117 8 1 -0.000000035 -0.000000118 -0.000000052 9 1 -0.000000070 -0.000000097 -0.000000084 10 1 0.000000096 -0.000000045 0.000000126 11 1 -0.000000264 0.000000127 -0.000000421 12 1 0.000000008 0.000000030 0.000000011 13 1 -0.000000281 0.000000097 -0.000000071 14 1 0.000000203 0.000000069 0.000000131 15 1 0.000000046 0.000000104 0.000000013 16 1 -0.000000079 0.000000014 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000603 RMS 0.000000133 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07537 Eigenvalues --- 0.08519 0.08741 0.10154 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22101 0.38563 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48020 Eigenvalues --- 0.48505 0.57777 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 -0.55521 0.55521 -0.14997 -0.14997 0.14997 R10 D6 D21 D41 D34 1 0.14997 0.11744 0.11744 -0.11744 -0.11744 Angle between quadratic step and forces= 47.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04398 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 2.61055 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04398 0.00000 0.00000 0.00000 0.00000 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A2 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A3 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A4 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A5 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A10 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A11 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A14 1.59512 0.00000 0.00000 0.00000 0.00000 1.59512 A15 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A16 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A17 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A18 1.76406 0.00000 0.00000 0.00000 0.00000 1.76406 A19 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A20 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A21 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A22 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A23 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A24 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A27 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A28 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A29 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A30 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 D1 1.13014 0.00000 0.00000 0.00000 0.00000 1.13015 D2 -1.63801 0.00000 0.00000 0.00000 0.00000 -1.63801 D3 3.07194 0.00000 0.00000 0.00001 0.00001 3.07194 D4 0.30378 0.00000 0.00000 0.00001 0.00001 0.30379 D5 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D6 2.91403 0.00000 0.00000 0.00000 0.00000 2.91404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D9 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D10 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D11 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D16 -1.13014 0.00000 0.00000 0.00000 0.00000 -1.13015 D17 -3.07195 0.00000 0.00000 0.00000 0.00000 -3.07194 D18 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D19 1.63801 0.00000 0.00000 0.00000 0.00000 1.63801 D20 -0.30379 0.00000 0.00000 0.00000 0.00000 -0.30379 D21 -2.91404 0.00000 0.00000 0.00000 0.00000 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17070 0.00000 0.00000 0.00000 0.00000 -2.17070 D25 2.17070 0.00000 0.00000 0.00000 0.00000 2.17070 D26 -2.01579 0.00000 0.00000 0.00000 0.00000 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D31 1.13015 0.00000 0.00000 0.00000 0.00000 1.13015 D32 -1.63800 0.00000 0.00000 -0.00001 -0.00001 -1.63801 D33 -0.60100 0.00000 0.00000 0.00000 0.00000 -0.60100 D34 2.91404 0.00000 0.00000 0.00000 0.00000 2.91404 D35 3.07194 0.00000 0.00000 0.00000 0.00000 3.07194 D36 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D37 -1.13015 0.00000 0.00000 0.00000 0.00000 -1.13015 D38 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D39 -3.07193 0.00000 0.00000 -0.00001 -0.00001 -3.07194 D40 1.63800 0.00000 0.00000 0.00000 0.00000 1.63801 D41 -2.91403 0.00000 0.00000 0.00000 0.00000 -2.91404 D42 -0.30378 0.00000 0.00000 0.00000 0.00000 -0.30379 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.031127D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -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) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3856 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6393 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8535 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.073 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3939 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6842 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4502 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4503 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3856 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6393 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8536 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0735 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3937 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6861 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3855 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0731 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8536 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6393 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6861 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6842 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4503 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4502 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3855 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3942 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0728 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8536 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6393 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6862 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7525 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.009 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4055 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4348 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9617 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1315 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3717 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3718 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4966 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0001 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1314 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0001 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4968 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7525 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0096 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.851 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4061 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9619 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1314 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.372 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.372 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4965 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1314 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4967 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7528 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8505 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4347 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9621 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0093 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7527 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4348 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0088 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8505 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9619 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.4056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-264|Freq|RHF|3-21G|C6H10|FC1510|31-Jan-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||BOAT_TS_321G||0 ,1|C,0.8666949509,2.2465613573,1.3922742534|C,0.5621132668,0.950398518 6,1.7604904391|C,0.6486688467,-0.0977274529,0.8647620772|C,-0.84956365 08,0.3690123395,-0.5902202009|C,-1.3839251441,1.5566412003,-0.12936830 71|C,-0.6315389969,2.7133013488,-0.0627083774|H,0.7266288681,3.0454799 633,2.0961535518|H,-0.0657423635,0.8144535778,2.6241389634|H,-2.260004 4616,1.4980237812,0.4932242495|H,0.1157197227,2.8896732071,-0.81404414 57|H,-1.0604149275,3.6021908598,0.3607019202|H,1.6505472583,2.41153184 63,0.6764752108|H,0.3427993188,-1.0816742801,1.1674637832|H,1.41903299 11,-0.0777625651,0.116331437|H,-0.1157889775,0.4003752141,-1.374183921 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00037,0.00000030,0.00000053,-0.00000036,-0.00000022,0.00000005,-0.0000 0012,0.00000003,0.00000012,0.00000005,0.00000007,0.00000010,0.00000008 ,-0.00000010,0.00000005,-0.00000013,0.00000026,-0.00000013,0.00000042, 0.,-0.00000003,-0.00000001,0.00000028,-0.00000010,0.00000007,-0.000000 20,-0.00000007,-0.00000013,-0.00000005,-0.00000010,-0.00000001,0.00000 008,-0.00000001,-0.00000004|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 16:39:01 2013.