Entering Link 1 = C:\G09W\l1.exe PID= 2624. 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 27-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_mod ified.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.24607 -2.07933 -1.73466 C 0.36248 -1.12226 -1.5461 C 0.53508 0.03379 -0.59192 C -0.59937 -0.28067 0.42068 C -1.15484 -1.5429 -0.19181 C -1.11033 -2.73278 0.36895 H 1.06797 -2.88863 -2.4169 H -0.56998 -1.14391 -2.08448 H -1.59876 -1.429 -1.16635 H -0.67541 -2.88583 1.33967 H -1.50875 -3.6033 -0.11644 H 2.18711 -2.09205 -1.21585 H 0.38063 0.9973 -1.06762 H 1.51298 0.05033 -0.12275 H -0.22319 -0.43107 1.42692 H -1.32731 0.52383 0.45693 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.587 -0.2971 0.45363 C -1.13574 -1.57292 -0.13634 C -1.04241 -2.76049 0.42333 C 1.21693 -2.05615 -1.7685 C 0.3191 -1.11952 -1.54744 C 0.50073 0.04187 -0.60143 H -1.33156 0.49036 0.51673 H -1.61872 -1.47103 -1.09348 H -0.6323 -1.16372 -2.05012 H 1.49502 0.08189 -0.16962 H 0.30604 1.00071 -1.07175 H -0.16965 -0.437 1.44504 H -1.43855 -3.64085 -0.04591 H -0.56765 -2.90174 1.37702 H 2.17696 -2.04615 -1.28566 H 1.03203 -2.87053 -2.44283 Iteration 1 RMS(Cart)= 0.08760782 RMS(Int)= 0.90677316 Iteration 2 RMS(Cart)= 0.05082940 RMS(Int)= 0.90288172 Iteration 3 RMS(Cart)= 0.04704694 RMS(Int)= 0.90235100 Iteration 4 RMS(Cart)= 0.04141619 RMS(Int)= 0.90426126 Iteration 5 RMS(Cart)= 0.03698793 RMS(Int)= 0.90782758 Iteration 6 RMS(Cart)= 0.03383593 RMS(Int)= 0.91183545 Iteration 7 RMS(Cart)= 0.03206671 RMS(Int)= 0.91482493 Iteration 8 RMS(Cart)= 0.00246647 RMS(Int)= 0.91616761 Iteration 9 RMS(Cart)= 0.00131738 RMS(Int)= 0.91668203 Iteration 10 RMS(Cart)= 0.00062067 RMS(Int)= 0.91688499 Iteration 11 RMS(Cart)= 0.00033383 RMS(Int)= 0.91696989 Iteration 12 RMS(Cart)= 0.00019685 RMS(Int)= 0.91700823 Iteration 13 RMS(Cart)= 0.00012143 RMS(Int)= 0.91702706 Iteration 14 RMS(Cart)= 0.00007629 RMS(Int)= 0.91703708 Iteration 15 RMS(Cart)= 0.00004827 RMS(Int)= 0.91704275 Iteration 16 RMS(Cart)= 0.00003063 RMS(Int)= 0.91704611 Iteration 17 RMS(Cart)= 0.00001945 RMS(Int)= 0.91704816 Iteration 18 RMS(Cart)= 0.00001236 RMS(Int)= 0.91704943 Iteration 19 RMS(Cart)= 0.00000786 RMS(Int)= 0.91705022 Iteration 20 RMS(Cart)= 0.00000499 RMS(Int)= 0.91705073 Iteration 21 RMS(Cart)= 0.00000317 RMS(Int)= 0.91705105 Iteration 22 RMS(Cart)= 0.00000202 RMS(Int)= 0.91705125 Iteration 23 RMS(Cart)= 0.00000128 RMS(Int)= 0.91705137 Iteration 24 RMS(Cart)= 0.00000082 RMS(Int)= 0.91705146 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.91705151 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.91705154 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.91705156 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.91705157 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91705158 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91705159 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91705159 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91705159 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91705160 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6641 0.1822 0.1770 0.9715 2 6.0956 4.5509 -1.5806 -1.5447 0.9773 3 2.0284 2.0399 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8514 2.6740 -0.1821 -0.1774 0.9743 6 2.0351 2.0351 0.0000 0.0000 7 2.9344 4.4791 1.5806 1.5447 0.9773 8 2.0515 2.0399 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8515 2.6740 -0.1822 -0.1775 0.9743 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0514 2.0399 -0.0115 -0.0115 1.0000 13 2.4872 2.6641 0.1821 0.1769 0.9715 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0399 0.0115 0.0115 1.0000 17 1.1190 1.4258 0.3131 0.3068 0.9796 18 2.1270 2.1147 -0.0796 -0.0122 0.1539 19 2.1262 2.0971 -0.0784 -0.0292 0.3722 20 1.7118 1.7304 0.1145 0.0186 0.1621 21 1.8991 1.8332 0.0305 -0.0659 -2.1575 22 2.0300 2.0291 -0.0750 -0.0008 0.0110 23 2.1784 2.1794 0.0000 0.0010 24 2.0887 2.0532 -0.0364 -0.0355 0.9765 25 2.0159 2.0505 0.0364 0.0346 0.9506 26 1.7453 1.4400 -0.3130 -0.3053 0.9754 27 1.9678 2.0859 0.0796 0.1182 1.4842 28 1.9696 2.0684 0.0783 0.0988 1.2616 29 1.9407 1.8994 -0.1145 -0.0413 0.3609 30 1.9602 2.0116 -0.0306 0.0513 -1.6756 31 1.8800 1.9089 0.0750 0.0290 0.3861 32 1.7453 1.4399 -0.3131 -0.3054 0.9754 33 1.9602 2.0116 -0.0305 0.0514 -1.6839 34 1.9408 1.8994 -0.1145 -0.0413 0.3611 35 1.9695 2.0683 0.0784 0.0989 1.2614 36 1.9678 2.0860 0.0796 0.1182 1.4849 37 1.8800 1.9090 0.0750 0.0289 0.3859 38 2.1783 2.1794 0.0000 0.0011 39 2.0159 2.0505 0.0364 0.0346 0.9505 40 2.0888 2.0532 -0.0364 -0.0356 0.9764 41 1.1193 1.4259 0.3130 0.3066 0.9796 42 1.8989 1.8332 0.0306 -0.0658 -2.1470 43 1.7118 1.7303 0.1145 0.0185 0.1619 44 2.1262 2.0971 -0.0783 -0.0291 0.3715 45 2.1270 2.1147 -0.0796 -0.0123 0.1545 46 2.0300 2.0291 -0.0750 -0.0009 0.0115 47 1.6733 1.8363 0.1637 0.1629 0.9951 48 -1.4497 -1.2971 0.1635 0.1526 0.9330 49 3.1262 -2.7766 -2.6731 -5.9028 2.2082 50 0.0032 0.3732 0.4683 0.3700 0.7902 51 -0.0184 0.0453 -0.0333 0.0638 -1.9151 52 -3.1414 -3.0880 3.1081 0.0534 0.0172 53 0.0001 0.0000 -0.0001 -0.0001 54 -2.0419 -2.0788 -0.0254 -0.0369 1.4516 55 2.1222 2.1016 -0.0200 -0.0206 1.0304 56 -2.1220 -2.1015 0.0199 0.0205 1.0302 57 2.1192 2.1028 -0.0055 -0.0164 58 0.0001 0.0001 -0.0001 -0.0001 59 2.0421 2.0788 0.0253 0.0368 1.4543 60 0.0000 0.0000 -0.0001 -0.0001 61 -2.1190 -2.1028 0.0053 0.0162 62 -2.0014 -1.8435 0.1642 0.1579 0.9617 63 2.2194 2.5646 -2.6727 0.3452 -0.1292 64 0.0845 0.1588 -0.0329 0.0743 -2.2565 65 1.1223 1.2899 0.1637 0.1676 1.0237 66 -0.9401 -0.5852 0.4684 0.3549 0.7577 67 -3.0750 -2.9910 3.1082 0.0840 0.0270 68 0.0000 0.0000 0.0001 0.0000 69 2.0926 2.0603 -0.0253 -0.0323 1.2774 70 -2.0823 -2.0716 -0.0199 0.0107 -0.5404 71 2.0823 2.0717 0.0200 -0.0106 -0.5293 72 -2.1083 -2.1512 -0.0053 -0.0429 73 0.0000 0.0001 0.0001 0.0001 74 -2.0928 -2.0603 0.0254 0.0324 1.2751 75 -0.0001 -0.0001 0.0001 0.0001 76 2.1081 2.1513 0.0055 0.0431 77 2.0008 1.8434 -0.1637 -0.1575 0.9616 78 -1.1226 -1.2900 -0.1635 -0.1674 1.0237 79 -0.0850 -0.1589 0.0333 -0.0739 -2.2200 80 3.0747 2.9909 -3.1081 -0.0838 0.0270 81 -2.2199 -2.5648 2.6731 -0.3449 -0.1290 82 0.9398 0.5850 -0.4683 -0.3548 0.7576 83 -1.6730 -1.8364 -0.1642 -0.1634 0.9951 84 0.0187 -0.0455 0.0329 -0.0642 -1.9487 85 -3.1260 2.7764 2.6727 5.9024 2.2084 86 1.4497 1.2970 -0.1637 -0.1528 0.9331 87 3.1414 3.0879 -3.1082 -0.0535 0.0172 88 -0.0033 -0.3734 -0.4684 -0.3701 0.7902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 2.4082 3.2256 1.5528 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R4 R(1,12) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.415 1.5089 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 2.3702 1.5528 3.2256 estimate D2E/DX2 ! ! R8 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R9 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.415 1.5089 1.3161 estimate D2E/DX2 ! ! R11 R(4,15) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4098 1.3162 1.5089 estimate D2E/DX2 ! ! R14 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R16 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,6) 81.6919 64.1161 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.1647 121.8664 112.7449 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1529 121.8244 112.8433 estimate D2E/DX2 ! ! A4 A(6,1,7) 99.1436 98.0802 111.1988 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.036 108.8113 112.311 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.2615 116.3089 107.7175 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8731 124.8156 124.8101 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.6377 119.6725 115.5049 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4876 115.5041 119.677 estimate D2E/DX2 ! ! A10 A(2,3,4) 82.5071 100.0 64.1321 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.5161 112.7449 121.8691 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.51 112.8499 121.823 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.8283 111.1953 98.0794 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.2542 112.3125 108.8012 estimate D2E/DX2 ! ! A15 A(13,3,14) 109.3726 107.7133 116.3077 estimate D2E/DX2 ! ! A16 A(3,4,5) 82.4992 100.0 64.1161 estimate D2E/DX2 ! ! A17 A(3,4,15) 115.2576 112.311 108.8113 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.8299 111.1988 98.0802 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.5077 112.8433 121.8244 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.517 112.7449 121.8664 estimate D2E/DX2 ! ! A21 A(15,4,16) 109.3754 107.7175 116.3089 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.873 124.8101 124.8156 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4856 115.5049 119.6725 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6398 119.677 115.5041 estimate D2E/DX2 ! ! A25 A(1,6,5) 81.6999 64.1321 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.0318 108.8012 112.3125 estimate D2E/DX2 ! ! A27 A(1,6,11) 99.1414 98.0794 111.1953 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.156 121.823 112.8499 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.1644 121.8691 112.7449 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.2583 116.3077 107.7133 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 105.2108 95.8753 114.6383 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -74.3181 -83.0595 -64.322 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -159.0865 179.1174 -127.1932 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 21.3845 0.1827 53.8465 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.5973 -1.0562 -4.8717 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.9317 -179.991 176.168 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0028 0.0067 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.107 -116.9917 -119.9063 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.4155 121.5959 119.3047 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.4093 -121.5812 -119.3062 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 120.4809 121.4204 120.7876 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0034 0.008 -0.0015 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.1074 117.0009 119.8979 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0024 0.0025 -0.0083 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.4799 -121.4099 -120.7974 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -105.6249 -114.6716 -95.8579 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 146.9417 127.164 -179.1083 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 9.0993 4.843 1.0706 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 73.9047 64.3029 83.0621 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -33.5287 -53.8615 -0.1883 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.3711 -176.1825 179.9905 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0027 0.0 0.0067 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 118.0476 119.8979 117.0009 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.6915 -119.3062 -121.5812 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.6983 119.3047 121.5959 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -123.2568 -120.7974 -121.4099 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0042 -0.0015 0.008 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.0481 -119.9063 -116.9917 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.0032 -0.0083 0.0025 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.2578 120.7876 121.4204 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 105.6166 114.6383 95.8753 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -73.9123 -64.322 -83.0595 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -9.1069 -4.8717 -1.0562 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 171.3641 176.168 -179.991 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -146.9525 -127.1932 179.1174 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 33.5185 53.8465 0.1827 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -105.2183 -95.8579 -114.6716 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.6051 1.0706 4.843 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 159.0769 -179.1083 127.164 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 74.31 83.0621 64.3029 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.9232 179.9905 -176.1825 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -21.3948 -0.1883 -53.8615 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998607 -2.272927 -1.445266 2 6 0 0.335126 -1.029813 -1.489993 3 6 0 0.802063 0.158847 -0.880674 4 6 0 -0.929507 -0.321231 0.665033 5 6 0 -1.126657 -1.435142 -0.185043 6 6 0 -0.760615 -2.760721 0.125315 7 1 0 0.794772 -3.041514 -2.175316 8 1 0 -0.600492 -0.981733 -2.021111 9 1 0 -1.583946 -1.254409 -1.143167 10 1 0 -0.254472 -2.980521 1.053358 11 1 0 -1.215008 -3.598848 -0.380998 12 1 0 1.913908 -2.379226 -0.882531 13 1 0 0.598674 1.110903 -1.347047 14 1 0 1.799288 0.168492 -0.466902 15 1 0 -0.605377 -0.498247 1.679602 16 1 0 -1.641963 0.489638 0.653013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409802 0.000000 3 C 2.504181 1.414995 0.000000 4 C 3.461229 2.597214 2.370236 0.000000 5 C 2.608983 2.000999 2.597049 1.415025 0.000000 6 C 2.408221 2.608814 3.460904 2.504183 1.409776 7 H 1.079466 2.174370 3.452313 4.294259 3.198986 8 H 2.134455 1.076931 2.137447 2.785656 1.963052 9 H 2.792530 1.963051 2.785540 2.137451 1.076931 10 H 2.883404 3.259067 3.835672 2.770973 2.163918 11 H 2.791205 3.198863 4.294010 3.452313 2.174357 12 H 1.079697 2.163903 2.770923 3.836053 3.259266 13 H 3.408798 2.161610 1.079482 2.904274 3.287760 14 H 2.749330 2.150911 1.079703 2.994566 3.348468 15 H 3.935360 3.348647 2.994608 1.079697 2.150908 16 H 4.359720 3.287870 2.904287 1.079466 2.161633 6 7 8 9 10 6 C 0.000000 7 H 2.791232 0.000000 8 H 2.792415 2.492638 0.000000 9 H 2.134455 3.149187 1.346224 0.000000 10 H 1.079703 3.395434 3.683374 3.093814 0.000000 11 H 1.079482 2.751257 3.149110 2.492671 1.833667 12 H 2.883464 1.833681 3.093793 3.683493 2.968349 13 H 4.359472 4.238756 2.504294 3.224918 4.819705 14 H 3.934986 3.772515 3.081805 3.732057 4.055293 15 H 2.749308 4.825870 3.732165 3.081785 2.583989 16 H 3.408824 5.138693 3.224986 2.504262 3.758645 11 12 13 14 15 11 H 0.000000 12 H 3.395457 0.000000 13 H 5.138526 3.758539 0.000000 14 H 4.825578 2.583941 1.761893 0.000000 15 H 3.772458 4.055787 3.633140 3.291570 0.000000 16 H 4.238772 4.820010 3.067029 3.633119 1.761906 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 1.206115 1.246167 -0.193696 2 6 0 1.000493 -0.003034 0.426592 3 6 0 1.183098 -1.257897 -0.201251 4 6 0 -1.187135 -1.254313 -0.201186 5 6 0 -1.000504 0.000024 0.426589 6 6 0 -1.202103 1.249814 -0.193774 7 1 0 1.378984 2.137822 0.389669 8 1 0 0.673104 -0.003498 1.452553 9 1 0 -0.673119 -0.001461 1.452550 10 1 0 -1.482021 1.299465 -1.235377 11 1 0 -1.372270 2.142042 0.389539 12 1 0 1.486324 1.294926 -1.235258 13 1 0 1.530229 -2.098225 0.380667 14 1 0 1.643672 -1.283572 -1.177453 15 1 0 -1.647894 -1.278541 -1.177332 16 1 0 -1.536796 -2.093526 0.380798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3198348 3.9220507 2.3846759 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 228.6486489962 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.439079798 A.U. after 13 cycles Convg = 0.3505D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17384 -11.17330 -11.17289 -11.17242 -11.17023 Alpha occ. eigenvalues -- -11.16934 -1.11067 -1.01813 -0.92968 -0.88077 Alpha occ. eigenvalues -- -0.81970 -0.71576 -0.66681 -0.61326 -0.60608 Alpha occ. eigenvalues -- -0.56926 -0.54335 -0.53271 -0.51106 -0.49263 Alpha occ. eigenvalues -- -0.45351 -0.27321 -0.24913 Alpha virt. eigenvalues -- 0.10657 0.11262 0.24261 0.29355 0.31177 Alpha virt. eigenvalues -- 0.32007 0.34957 0.35157 0.36108 0.36222 Alpha virt. eigenvalues -- 0.37418 0.39920 0.48430 0.50167 0.54265 Alpha virt. eigenvalues -- 0.57994 0.62550 0.82430 0.86017 0.95147 Alpha virt. eigenvalues -- 0.96846 0.97991 1.02006 1.03207 1.04141 Alpha virt. eigenvalues -- 1.04780 1.07715 1.11264 1.16950 1.21527 Alpha virt. eigenvalues -- 1.23144 1.26349 1.28307 1.31825 1.32274 Alpha virt. eigenvalues -- 1.35954 1.35994 1.37230 1.37383 1.38489 Alpha virt. eigenvalues -- 1.44854 1.45909 1.60688 1.62991 1.69751 Alpha virt. eigenvalues -- 1.78065 1.84331 2.06995 2.13438 2.38583 Alpha virt. eigenvalues -- 3.02457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286190 0.501348 -0.074758 -0.004553 -0.063424 -0.013349 2 C 0.501348 5.853570 0.434255 -0.061032 -0.499570 -0.063434 3 C -0.074758 0.434255 5.256320 0.076441 -0.061056 -0.004560 4 C -0.004553 -0.061032 0.076441 5.256252 0.434265 -0.074760 5 C -0.063424 -0.499570 -0.061056 0.434265 5.853577 0.501348 6 C -0.013349 -0.063434 -0.004560 -0.074760 0.501348 5.286227 7 H 0.391768 -0.048406 0.001933 -0.000030 0.000773 -0.001228 8 H -0.044333 0.419265 -0.044259 0.002319 -0.039118 0.001033 9 H 0.001035 -0.039116 0.002319 -0.044259 0.419263 -0.044335 10 H -0.001501 0.001137 0.000176 0.000607 -0.052076 0.395589 11 H -0.001230 0.000772 -0.000030 0.001933 -0.048408 0.391770 12 H 0.395589 -0.052078 0.000608 0.000176 0.001136 -0.001501 13 H 0.002249 -0.049238 0.390445 -0.002250 0.000513 -0.000014 14 H -0.000334 -0.053512 0.394031 -0.000471 0.001291 0.000129 15 H 0.000129 0.001290 -0.000471 0.394027 -0.053511 -0.000333 16 H -0.000014 0.000513 -0.002249 0.390443 -0.049235 0.002249 7 8 9 10 11 12 1 C 0.391768 -0.044333 0.001035 -0.001501 -0.001230 0.395589 2 C -0.048406 0.419265 -0.039116 0.001137 0.000772 -0.052078 3 C 0.001933 -0.044259 0.002319 0.000176 -0.000030 0.000608 4 C -0.000030 0.002319 -0.044259 0.000607 0.001933 0.000176 5 C 0.000773 -0.039118 0.419263 -0.052076 -0.048408 0.001136 6 C -0.001228 0.001033 -0.044335 0.395589 0.391770 -0.001501 7 H 0.460690 -0.000722 0.000098 0.000005 -0.000120 -0.022212 8 H -0.000722 0.481984 -0.020004 -0.000059 0.000098 0.001958 9 H 0.000098 -0.020004 0.481989 0.001958 -0.000723 -0.000059 10 H 0.000005 -0.000059 0.001958 0.462546 -0.022214 -0.000148 11 H -0.000120 0.000098 -0.000723 -0.022214 0.460701 0.000005 12 H -0.022212 0.001958 -0.000059 -0.000148 0.000005 0.462540 13 H -0.000052 -0.002161 0.000111 0.000001 0.000000 -0.000010 14 H 0.000031 0.002257 -0.000078 -0.000015 0.000001 0.001564 15 H 0.000001 -0.000078 0.002257 0.001564 0.000031 -0.000015 16 H 0.000000 0.000111 -0.002160 -0.000010 -0.000052 0.000001 13 14 15 16 1 C 0.002249 -0.000334 0.000129 -0.000014 2 C -0.049238 -0.053512 0.001290 0.000513 3 C 0.390445 0.394031 -0.000471 -0.002249 4 C -0.002250 -0.000471 0.394027 0.390443 5 C 0.000513 0.001291 -0.053511 -0.049235 6 C -0.000014 0.000129 -0.000333 0.002249 7 H -0.000052 0.000031 0.000001 0.000000 8 H -0.002161 0.002257 -0.000078 0.000111 9 H 0.000111 -0.000078 0.002257 -0.002160 10 H 0.000001 -0.000015 0.001564 -0.000010 11 H 0.000000 0.000001 0.000031 -0.000052 12 H -0.000010 0.001564 -0.000015 0.000001 13 H 0.479952 -0.031997 0.000007 -0.000122 14 H -0.031997 0.481720 -0.000144 0.000007 15 H 0.000007 -0.000144 0.481712 -0.031994 16 H -0.000122 0.000007 -0.031994 0.479941 Mulliken atomic charges: 1 1 C -0.374811 2 C -0.345762 3 C -0.369145 4 C -0.369107 5 C -0.345769 6 C -0.374831 7 H 0.217471 8 H 0.241710 9 H 0.241706 10 H 0.212441 11 H 0.217466 12 H 0.212446 13 H 0.212567 14 H 0.205519 15 H 0.205527 16 H 0.212572 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055106 2 C -0.104052 3 C 0.048941 4 C 0.048991 5 C -0.104062 6 C 0.055076 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 591.9586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.3303 Z= 0.3269 Tot= 0.4647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1236 YY= -36.9498 ZZ= -36.6955 XY= 0.0104 XZ= -0.0006 YZ= -0.3532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2006 YY= 1.9731 ZZ= 2.2275 XY= 0.0104 XZ= -0.0006 YZ= -0.3532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0146 YYY= 3.3634 ZZZ= -0.0870 XYY= 0.0146 XXY= -3.0759 XXZ= -5.8716 XZZ= 0.0015 YZZ= 0.8884 YYZ= 2.8349 XYZ= 0.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -412.3931 YYYY= -330.6183 ZZZZ= -91.0340 XXXY= 0.1439 XXXZ= 0.0002 YYYX= -0.0360 YYYZ= -0.0469 ZZZX= -0.0025 ZZZY= -1.4564 XXYY= -104.6960 XXZZ= -75.0097 YYZZ= -71.6836 XXYZ= 0.1221 YYXZ= -0.0007 ZZXY= 0.0016 N-N= 2.286486489962D+02 E-N=-9.952351655323D+02 KE= 2.310951619460D+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 -0.009554787 0.057870516 -0.012170899 2 6 0.139654017 0.002552937 -0.091760279 3 6 -0.000934677 -0.024619652 -0.013926206 4 6 -0.005902962 -0.026041964 -0.009509759 5 6 -0.097591534 -0.063196922 0.120042171 6 6 -0.028094175 0.052689052 0.004376409 7 1 -0.008951149 0.001033978 0.009779653 8 1 0.043814586 0.009393691 -0.028841797 9 1 -0.033212709 -0.011968822 0.039919974 10 1 -0.001230288 0.003238578 -0.004362626 11 1 0.009621545 0.006192204 -0.006796349 12 1 -0.005032370 0.002175352 -0.000963229 13 1 -0.018207735 -0.003117908 0.008383026 14 1 -0.006281784 -0.007980278 0.009427377 15 1 0.011773478 -0.002968524 -0.006681742 16 1 0.010130543 0.004747762 -0.016915723 ------------------------------------------------------------------- Cartesian Forces: Max 0.139654017 RMS 0.038713107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105576185 RMS 0.031589757 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00753 0.01808 0.01925 0.01925 0.03296 Eigenvalues --- 0.03338 0.03847 0.04298 0.05077 0.05090 Eigenvalues --- 0.05241 0.05399 0.05662 0.06060 0.07408 Eigenvalues --- 0.07562 0.07829 0.08176 0.08282 0.08699 Eigenvalues --- 0.08733 0.10241 0.10368 0.12379 0.15991 Eigenvalues --- 0.15999 0.17503 0.21965 0.36029 0.36030 Eigenvalues --- 0.36031 0.36031 0.36055 0.36057 0.36058 Eigenvalues --- 0.36059 0.36368 0.36368 0.38780 0.41480 Eigenvalues --- 0.42593 0.437781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D26 D30 D15 1 0.23011 0.22332 0.22228 0.22227 0.22138 D11 D12 D27 D23 D28 1 0.22138 0.21943 0.21445 0.20146 0.20145 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06670 -0.06670 0.02101 0.05662 2 R2 -0.57886 0.57886 0.00000 0.01808 3 R3 0.00422 -0.00422 -0.02382 0.01925 4 R4 0.00349 -0.00349 0.00735 0.01925 5 R5 -0.06668 0.06668 0.00003 0.03296 6 R6 -0.00001 0.00001 -0.06418 0.03338 7 R7 0.57886 -0.57886 0.00003 0.03847 8 R8 -0.00423 0.00423 0.06489 0.04298 9 R9 -0.00350 0.00350 -0.00435 0.05077 10 R10 -0.06670 0.06670 0.00018 0.05090 11 R11 -0.00349 0.00349 0.00001 0.05241 12 R12 -0.00422 0.00422 -0.00668 0.05399 13 R13 0.06668 -0.06668 0.00000 0.00753 14 R14 0.00001 -0.00001 -0.00384 0.06060 15 R15 0.00350 -0.00350 0.00000 0.07408 16 R16 0.00423 -0.00423 -0.01286 0.07562 17 A1 0.11302 -0.11302 0.00494 0.07829 18 A2 -0.01611 0.01611 0.00000 0.08176 19 A3 -0.01597 0.01597 0.00241 0.08282 20 A4 0.03624 -0.03624 -0.00002 0.08699 21 A5 0.00197 -0.00197 -0.00259 0.08733 22 A6 -0.01533 0.01533 -0.00006 0.10241 23 A7 0.00024 -0.00024 -0.07454 0.10368 24 A8 -0.01337 0.01337 0.00000 0.12379 25 A9 0.01312 -0.01312 0.00100 0.15991 26 A10 -0.11287 0.11287 0.00000 0.15999 27 A11 0.03934 -0.03934 0.00001 0.17503 28 A12 0.03802 -0.03802 0.04956 0.21965 29 A13 -0.03912 0.03912 -0.00144 0.36029 30 A14 -0.00462 0.00462 -0.00256 0.36030 31 A15 0.03066 -0.03066 0.00025 0.36031 32 A16 -0.11292 0.11292 -0.00256 0.36031 33 A17 -0.00459 0.00459 0.00118 0.36055 34 A18 -0.03913 0.03913 -0.00304 0.36057 35 A19 0.03805 -0.03805 -0.00043 0.36058 36 A20 0.03933 -0.03933 -0.00304 0.36059 37 A21 0.03065 -0.03065 -0.01164 0.36368 38 A22 0.00028 -0.00028 -0.01178 0.36368 39 A23 0.01311 -0.01311 -0.00001 0.38780 40 A24 -0.01338 0.01338 -0.00007 0.41480 41 A25 0.11298 -0.11298 -0.00814 0.42593 42 A26 0.00200 -0.00200 -0.06499 0.43778 43 A27 0.03623 -0.03623 0.000001000.00000 44 A28 -0.01594 0.01594 0.000001000.00000 45 A29 -0.01613 0.01613 0.000001000.00000 46 A30 -0.01533 0.01533 0.000001000.00000 47 D1 0.05680 -0.05680 0.000001000.00000 48 D2 0.05632 -0.05632 0.000001000.00000 49 D3 0.16770 -0.16770 0.000001000.00000 50 D4 0.16722 -0.16722 0.000001000.00000 51 D5 -0.00938 0.00938 0.000001000.00000 52 D6 -0.00986 0.00986 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 -0.00902 0.00902 0.000001000.00000 55 D9 -0.00770 0.00770 0.000001000.00000 56 D10 0.00765 -0.00765 0.000001000.00000 57 D11 -0.00135 0.00135 0.000001000.00000 58 D12 -0.00003 0.00003 0.000001000.00000 59 D13 0.00897 -0.00897 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.00129 -0.00129 0.000001000.00000 62 D16 0.05688 -0.05688 0.000001000.00000 63 D17 0.16261 -0.16261 0.000001000.00000 64 D18 -0.00506 0.00506 0.000001000.00000 65 D19 0.05725 -0.05725 0.000001000.00000 66 D20 0.16298 -0.16298 0.000001000.00000 67 D21 -0.00469 0.00469 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.01064 0.01064 0.000001000.00000 70 D24 -0.00437 0.00437 0.000001000.00000 71 D25 0.00442 -0.00442 0.000001000.00000 72 D26 -0.00624 0.00624 0.000001000.00000 73 D27 0.00003 -0.00003 0.000001000.00000 74 D28 0.01070 -0.01070 0.000001000.00000 75 D29 0.00003 -0.00003 0.000001000.00000 76 D30 0.00630 -0.00630 0.000001000.00000 77 D31 -0.05672 0.05672 0.000001000.00000 78 D32 -0.05718 0.05718 0.000001000.00000 79 D33 0.00520 -0.00520 0.000001000.00000 80 D34 0.00474 -0.00474 0.000001000.00000 81 D35 -0.16249 0.16249 0.000001000.00000 82 D36 -0.16295 0.16295 0.000001000.00000 83 D37 -0.05696 0.05696 0.000001000.00000 84 D38 0.00924 -0.00924 0.000001000.00000 85 D39 -0.16783 0.16783 0.000001000.00000 86 D40 -0.05639 0.05639 0.000001000.00000 87 D41 0.00981 -0.00981 0.000001000.00000 88 D42 -0.16725 0.16725 0.000001000.00000 RFO step: Lambda0=6.356295957D-02 Lambda=-1.06596268D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.112 Iteration 1 RMS(Cart)= 0.03394060 RMS(Int)= 0.00313945 Iteration 2 RMS(Cart)= 0.00441134 RMS(Int)= 0.00026753 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00026752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66414 -0.08029 0.00000 0.01454 0.01454 2.67868 R2 4.55088 0.10558 0.00000 -0.16075 -0.16083 4.39005 R3 2.03990 -0.00566 0.00000 0.00076 0.00076 2.04066 R4 2.04033 -0.00498 0.00000 0.00059 0.00059 2.04093 R5 2.67395 -0.04697 0.00000 -0.02766 -0.02767 2.64628 R6 2.03510 -0.02342 0.00000 -0.00280 -0.00280 2.03231 R7 4.47910 0.07855 0.00000 0.22983 0.22991 4.70900 R8 2.03993 -0.00294 0.00000 -0.00180 -0.00180 2.03813 R9 2.04034 -0.00226 0.00000 -0.00147 -0.00147 2.03888 R10 2.67401 -0.04701 0.00000 -0.02767 -0.02768 2.64633 R11 2.04033 -0.00226 0.00000 -0.00146 -0.00146 2.03887 R12 2.03990 -0.00293 0.00000 -0.00179 -0.00179 2.03810 R13 2.66409 -0.08026 0.00000 0.01453 0.01454 2.67863 R14 2.03510 -0.02342 0.00000 -0.00279 -0.00279 2.03231 R15 2.04034 -0.00499 0.00000 0.00060 0.00060 2.04094 R16 2.03993 -0.00567 0.00000 0.00076 0.00076 2.04069 A1 1.42579 0.03547 0.00000 0.04953 0.04942 1.47522 A2 2.11472 -0.00277 0.00000 -0.00641 -0.00756 2.10716 A3 2.09706 -0.00495 0.00000 -0.00653 -0.00687 2.09020 A4 1.73038 0.01332 0.00000 0.01574 0.01607 1.74645 A5 1.83322 -0.04553 0.00000 -0.01050 -0.01045 1.82277 A6 2.02915 0.00626 0.00000 -0.00431 -0.00463 2.02452 A7 2.17945 0.04554 0.00000 0.00648 0.00648 2.18593 A8 2.05317 -0.02367 0.00000 -0.00799 -0.00800 2.04516 A9 2.05054 -0.02205 0.00000 0.00145 0.00143 2.05197 A10 1.44002 0.04242 0.00000 -0.02657 -0.02660 1.41342 A11 2.08595 -0.00830 0.00000 0.01186 0.01134 2.09729 A12 2.06839 -0.01096 0.00000 0.01040 0.00984 2.07823 A13 1.89941 0.00791 0.00000 -0.01206 -0.01193 1.88748 A14 2.01157 -0.04939 0.00000 -0.01413 -0.01396 1.99760 A15 1.90891 0.01650 0.00000 0.01380 0.01337 1.92228 A16 1.43988 0.04243 0.00000 -0.02659 -0.02662 1.41327 A17 2.01162 -0.04939 0.00000 -0.01411 -0.01395 1.99768 A18 1.89944 0.00790 0.00000 -0.01206 -0.01194 1.88750 A19 2.06835 -0.01096 0.00000 0.01040 0.00985 2.07820 A20 2.08597 -0.00830 0.00000 0.01186 0.01134 2.09731 A21 1.90896 0.01651 0.00000 0.01380 0.01337 1.92233 A22 2.17945 0.04554 0.00000 0.00649 0.00649 2.18594 A23 2.05051 -0.02205 0.00000 0.00144 0.00142 2.05193 A24 2.05320 -0.02366 0.00000 -0.00799 -0.00801 2.04520 A25 1.42593 0.03547 0.00000 0.04951 0.04941 1.47534 A26 1.83315 -0.04553 0.00000 -0.01049 -0.01044 1.82271 A27 1.73034 0.01332 0.00000 0.01574 0.01607 1.74641 A28 2.09712 -0.00495 0.00000 -0.00653 -0.00686 2.09026 A29 2.11472 -0.00277 0.00000 -0.00642 -0.00757 2.10715 A30 2.02909 0.00626 0.00000 -0.00431 -0.00463 2.02446 D1 1.83628 -0.06520 0.00000 -0.00191 -0.00195 1.83432 D2 -1.29710 -0.03876 0.00000 0.00698 0.00693 -1.29017 D3 -2.77658 -0.02831 0.00000 0.04648 0.04629 -2.73029 D4 0.37323 -0.00187 0.00000 0.05536 0.05517 0.42840 D5 0.04533 -0.03260 0.00000 -0.01775 -0.01768 0.02765 D6 -3.08804 -0.00615 0.00000 -0.00887 -0.00880 -3.09684 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 -2.07881 -0.00369 0.00000 -0.00463 -0.00437 -2.08318 D9 2.10165 -0.00023 0.00000 -0.00270 -0.00215 2.09949 D10 -2.10154 0.00023 0.00000 0.00268 0.00214 -2.09940 D11 2.10279 -0.00346 0.00000 -0.00194 -0.00223 2.10056 D12 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D13 2.07882 0.00369 0.00000 0.00461 0.00436 2.08317 D14 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00005 D15 -2.10277 0.00346 0.00000 0.00192 0.00221 -2.10056 D16 -1.84350 0.06198 0.00000 0.04022 0.04015 -1.80335 D17 2.56462 0.02979 0.00000 0.06828 0.06846 2.63307 D18 0.15881 0.02718 0.00000 0.01089 0.01072 0.16953 D19 1.28988 0.03557 0.00000 0.03131 0.03120 1.32108 D20 -0.58519 0.00338 0.00000 0.05937 0.05951 -0.52568 D21 -2.99099 0.00077 0.00000 0.00198 0.00177 -2.98922 D22 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D23 2.06032 0.00249 0.00000 -0.00223 -0.00215 2.05817 D24 -2.07156 -0.00496 0.00000 -0.00367 -0.00371 -2.07527 D25 2.07168 0.00495 0.00000 0.00369 0.00373 2.07540 D26 -2.15124 0.00744 0.00000 0.00145 0.00157 -2.14967 D27 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D28 -2.06033 -0.00248 0.00000 0.00225 0.00217 -2.05815 D29 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00004 D30 2.15125 -0.00744 0.00000 -0.00143 -0.00154 2.14971 D31 1.84336 -0.06197 0.00000 -0.04016 -0.04009 1.80327 D32 -1.29001 -0.03555 0.00000 -0.03128 -0.03117 -1.32118 D33 -0.15895 -0.02718 0.00000 -0.01084 -0.01067 -0.16962 D34 2.99087 -0.00076 0.00000 -0.00196 -0.00176 2.98911 D35 -2.56481 -0.02979 0.00000 -0.06823 -0.06841 -2.63322 D36 0.58501 -0.00337 0.00000 -0.05935 -0.05950 0.52551 D37 -1.83641 0.06521 0.00000 0.00186 0.00190 -1.83450 D38 -0.04547 0.03260 0.00000 0.01771 0.01763 -0.02783 D39 2.77642 0.02832 0.00000 -0.04651 -0.04633 2.73009 D40 1.29695 0.03877 0.00000 -0.00700 -0.00695 1.29001 D41 3.08789 0.00616 0.00000 0.00885 0.00879 3.09668 D42 -0.37341 0.00188 0.00000 -0.05537 -0.05518 -0.42859 Item Value Threshold Converged? Maximum Force 0.105576 0.000450 NO RMS Force 0.031590 0.000300 NO Maximum Displacement 0.093239 0.001800 NO RMS Displacement 0.037100 0.001200 NO Predicted change in Energy=-1.332288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971887 -2.285537 -1.413857 2 6 0 0.353219 -1.013386 -1.504305 3 6 0 0.841593 0.165543 -0.927589 4 6 0 -0.978847 -0.339190 0.697463 5 6 0 -1.146343 -1.429198 -0.165600 6 6 0 -0.725160 -2.756086 0.101226 7 1 0 0.779393 -3.046738 -2.155232 8 1 0 -0.573131 -0.955141 -2.047516 9 1 0 -1.618769 -1.245067 -1.114024 10 1 0 -0.208718 -2.979518 1.023074 11 1 0 -1.193306 -3.593776 -0.394020 12 1 0 1.881664 -2.399847 -0.843186 13 1 0 0.629963 1.119893 -1.383283 14 1 0 1.832656 0.169140 -0.501135 15 1 0 -0.640433 -0.516577 1.706464 16 1 0 -1.681266 0.479037 0.679793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417498 0.000000 3 C 2.502245 1.400352 0.000000 4 C 3.471499 2.660211 2.491897 0.000000 5 C 2.603529 2.052734 2.660022 1.400375 0.000000 6 C 2.323115 2.603389 3.471180 2.502247 1.417471 7 H 1.079869 2.177119 3.439437 4.308142 3.206794 8 H 2.135078 1.075451 2.124056 2.842342 2.023588 9 H 2.807842 2.023544 2.842175 2.124053 1.075453 10 H 2.795367 3.251015 3.847031 2.769558 2.166929 11 H 2.727566 3.206693 4.307898 3.439427 2.177103 12 H 1.080012 2.166910 2.769494 3.847392 3.251170 13 H 3.422689 2.154557 1.078531 3.007773 3.337047 14 H 2.756705 2.143234 1.078927 3.098320 3.397308 15 H 3.932582 3.397529 3.098374 1.078922 2.143232 16 H 4.366401 3.337175 3.007784 1.078518 2.154575 6 7 8 9 10 6 C 0.000000 7 H 2.727593 0.000000 8 H 2.807777 2.493131 0.000000 9 H 2.135076 3.175108 1.431370 0.000000 10 H 1.080018 3.329041 3.695866 3.092532 0.000000 11 H 1.079886 2.700492 3.175068 2.493162 1.831634 12 H 2.795416 1.831647 3.092508 3.695930 2.861580 13 H 4.366159 4.240171 2.488856 3.274497 4.826916 14 H 3.932202 3.766599 3.072965 3.779940 4.050244 15 H 2.756695 4.830146 3.780110 3.072945 2.592195 16 H 3.422703 5.150077 3.274605 2.488819 3.774631 11 12 13 14 15 11 H 0.000000 12 H 3.329062 0.000000 13 H 5.149915 3.774524 0.000000 14 H 4.829850 2.592122 1.768782 0.000000 15 H 3.766544 4.050727 3.720011 3.385243 0.000000 16 H 4.240163 4.827204 3.163662 3.719983 1.768794 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 1.162905 1.252427 -0.188117 2 6 0 1.026359 -0.017828 0.425975 3 6 0 1.244596 -1.248423 -0.205685 4 6 0 -1.247300 -1.245955 -0.205612 5 6 0 -1.026374 -0.015771 0.425964 6 6 0 -1.160209 1.254716 -0.188183 7 1 0 1.352466 2.134628 0.405097 8 1 0 0.715677 -0.034935 1.455430 9 1 0 -0.715693 -0.033521 1.455411 10 1 0 -1.429317 1.319906 -1.232103 11 1 0 -1.348025 2.137338 0.404991 12 1 0 1.432262 1.317031 -1.232004 13 1 0 1.579643 -2.099273 0.366176 14 1 0 1.691193 -1.261746 -1.187753 15 1 0 -1.694049 -1.258353 -1.187618 16 1 0 -1.584017 -2.096076 0.366328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3262742 3.8413255 2.3572000 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 227.8601155727 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.461828707 A.U. after 13 cycles Convg = 0.4425D-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 -0.022018801 0.024488246 0.014099630 2 6 0.121454217 0.040233361 -0.071054762 3 6 0.013136497 -0.038395132 -0.044479126 4 6 -0.031881803 -0.050915602 -0.004302879 5 6 -0.087794388 -0.017753448 0.115746520 6 6 0.007661915 0.032672454 -0.012397295 7 1 -0.006014835 0.003539764 0.006619709 8 1 0.034403621 0.006994370 -0.022960507 9 1 -0.026263022 -0.009832766 0.031199849 10 1 -0.003072208 0.003132303 -0.003739314 11 1 0.005670180 0.006788481 -0.003806543 12 1 -0.004283332 0.002787202 -0.002652864 13 1 -0.020021133 -0.001825172 0.011482703 14 1 -0.005969140 -0.007118496 0.010133297 15 1 0.012168960 -0.002084006 -0.006050769 16 1 0.012823273 0.007288440 -0.017837648 ------------------------------------------------------------------- Cartesian Forces: Max 0.121454217 RMS 0.034723801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086347039 RMS 0.026594146 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 --- -0.15966 0.00739 0.01816 0.01925 0.02010 Eigenvalues --- 0.03288 0.03684 0.03969 0.04977 0.04985 Eigenvalues --- 0.05323 0.05440 0.05768 0.06042 0.07458 Eigenvalues --- 0.07557 0.07892 0.08042 0.08121 0.08536 Eigenvalues --- 0.08602 0.10239 0.11100 0.12297 0.15980 Eigenvalues --- 0.15998 0.17559 0.21829 0.36019 0.36030 Eigenvalues --- 0.36031 0.36031 0.36049 0.36055 0.36058 Eigenvalues --- 0.36058 0.36162 0.36368 0.37338 0.38886 Eigenvalues --- 0.41463 0.436951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D42 D4 1 0.57193 -0.56991 0.17281 0.17278 -0.17275 D3 D17 D35 D20 D36 1 -0.17269 -0.16976 0.16964 -0.16946 0.16943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06603 -0.06603 -0.02389 -0.15966 2 R2 -0.57193 0.57193 0.00000 0.00739 3 R3 0.00416 -0.00416 0.00000 0.01816 4 R4 0.00344 -0.00344 0.00000 0.01925 5 R5 -0.06571 0.06571 0.00606 0.02010 6 R6 0.00008 -0.00008 0.00001 0.03288 7 R7 0.56991 -0.56991 -0.01873 0.03684 8 R8 -0.00414 0.00414 0.00001 0.03969 9 R9 -0.00342 0.00342 0.00909 0.04977 10 R10 -0.06573 0.06573 -0.00071 0.04985 11 R11 -0.00342 0.00342 0.04417 0.05323 12 R12 -0.00413 0.00413 0.00014 0.05440 13 R13 0.06601 -0.06601 0.04216 0.05768 14 R14 0.00009 -0.00009 0.00154 0.06042 15 R15 0.00345 -0.00345 -0.00001 0.07458 16 R16 0.00417 -0.00417 -0.00664 0.07557 17 A1 0.11091 -0.11091 0.00012 0.07892 18 A2 -0.02233 0.02233 -0.00001 0.08042 19 A3 -0.01923 0.01923 -0.00351 0.08121 20 A4 0.04394 -0.04394 0.00316 0.08536 21 A5 0.01037 -0.01037 -0.00001 0.08602 22 A6 -0.02034 0.02034 -0.00001 0.10239 23 A7 -0.00037 0.00037 -0.07591 0.11100 24 A8 -0.01289 0.01289 -0.00001 0.12297 25 A9 0.01326 -0.01326 0.00035 0.15980 26 A10 -0.11164 0.11164 0.00000 0.15998 27 A11 0.03648 -0.03648 0.00001 0.17559 28 A12 0.03568 -0.03568 0.04084 0.21829 29 A13 -0.04476 0.04476 -0.00332 0.36019 30 A14 -0.01098 0.01098 -0.00185 0.36030 31 A15 0.03437 -0.03437 -0.00010 0.36031 32 A16 -0.11169 0.11169 -0.00155 0.36031 33 A17 -0.01095 0.01095 -0.00191 0.36049 34 A18 -0.04477 0.04477 -0.00163 0.36055 35 A19 0.03571 -0.03571 -0.00019 0.36058 36 A20 0.03647 -0.03647 -0.00060 0.36058 37 A21 0.03436 -0.03436 -0.00818 0.36162 38 A22 -0.00033 0.00033 -0.00001 0.36368 39 A23 0.01324 -0.01324 -0.01704 0.37338 40 A24 -0.01291 0.01291 -0.00001 0.38886 41 A25 0.11086 -0.11086 -0.00006 0.41463 42 A26 0.01041 -0.01041 -0.05778 0.43695 43 A27 0.04393 -0.04393 0.000001000.00000 44 A28 -0.01921 0.01921 0.000001000.00000 45 A29 -0.02234 0.02234 0.000001000.00000 46 A30 -0.02035 0.02035 0.000001000.00000 47 D1 0.05630 -0.05630 0.000001000.00000 48 D2 0.05637 -0.05637 0.000001000.00000 49 D3 0.17269 -0.17269 0.000001000.00000 50 D4 0.17275 -0.17275 0.000001000.00000 51 D5 -0.01757 0.01757 0.000001000.00000 52 D6 -0.01750 0.01750 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 -0.00731 0.00731 0.000001000.00000 55 D9 -0.00645 0.00645 0.000001000.00000 56 D10 0.00640 -0.00640 0.000001000.00000 57 D11 -0.00089 0.00089 0.000001000.00000 58 D12 -0.00003 0.00003 0.000001000.00000 59 D13 0.00725 -0.00725 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.00082 -0.00082 0.000001000.00000 62 D16 0.05555 -0.05555 0.000001000.00000 63 D17 0.16976 -0.16976 0.000001000.00000 64 D18 -0.01467 0.01467 0.000001000.00000 65 D19 0.05525 -0.05525 0.000001000.00000 66 D20 0.16946 -0.16946 0.000001000.00000 67 D21 -0.01497 0.01497 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.00945 0.00945 0.000001000.00000 70 D24 -0.00636 0.00636 0.000001000.00000 71 D25 0.00641 -0.00641 0.000001000.00000 72 D26 -0.00306 0.00306 0.000001000.00000 73 D27 0.00003 -0.00003 0.000001000.00000 74 D28 0.00951 -0.00951 0.000001000.00000 75 D29 0.00003 -0.00003 0.000001000.00000 76 D30 0.00312 -0.00312 0.000001000.00000 77 D31 -0.05539 0.05539 0.000001000.00000 78 D32 -0.05518 0.05518 0.000001000.00000 79 D33 0.01481 -0.01481 0.000001000.00000 80 D34 0.01501 -0.01501 0.000001000.00000 81 D35 -0.16964 0.16964 0.000001000.00000 82 D36 -0.16943 0.16943 0.000001000.00000 83 D37 -0.05646 0.05646 0.000001000.00000 84 D38 0.01743 -0.01743 0.000001000.00000 85 D39 -0.17281 0.17281 0.000001000.00000 86 D40 -0.05644 0.05644 0.000001000.00000 87 D41 0.01746 -0.01746 0.000001000.00000 88 D42 -0.17278 0.17278 0.000001000.00000 RFO step: Lambda0=3.497659927D-03 Lambda=-7.65753888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.06943034 RMS(Int)= 0.00282241 Iteration 2 RMS(Cart)= 0.00380051 RMS(Int)= 0.00044424 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00044421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67868 -0.04682 0.00000 -0.03194 -0.03194 2.64674 R2 4.39005 0.06517 0.00000 0.21540 0.21544 4.60549 R3 2.04066 -0.00597 0.00000 -0.00446 -0.00446 2.03620 R4 2.04093 -0.00530 0.00000 -0.00394 -0.00394 2.03698 R5 2.64628 -0.06729 0.00000 -0.03333 -0.03332 2.61296 R6 2.03231 -0.01766 0.00000 -0.01144 -0.01144 2.02087 R7 4.70900 0.08635 0.00000 0.10168 0.10164 4.81064 R8 2.03813 -0.00254 0.00000 -0.00124 -0.00124 2.03689 R9 2.03888 -0.00150 0.00000 -0.00060 -0.00060 2.03827 R10 2.64633 -0.06732 0.00000 -0.03335 -0.03334 2.61298 R11 2.03887 -0.00150 0.00000 -0.00060 -0.00060 2.03827 R12 2.03810 -0.00253 0.00000 -0.00124 -0.00124 2.03687 R13 2.67863 -0.04679 0.00000 -0.03192 -0.03192 2.64671 R14 2.03231 -0.01766 0.00000 -0.01144 -0.01144 2.02087 R15 2.04094 -0.00531 0.00000 -0.00395 -0.00395 2.03699 R16 2.04069 -0.00598 0.00000 -0.00447 -0.00447 2.03622 A1 1.47522 0.03486 0.00000 0.04285 0.04215 1.51736 A2 2.10716 -0.00403 0.00000 -0.00290 -0.00328 2.10388 A3 2.09020 -0.00508 0.00000 -0.00538 -0.00467 2.08552 A4 1.74645 0.00972 0.00000 0.00708 0.00741 1.75386 A5 1.82277 -0.03749 0.00000 -0.04904 -0.04891 1.77386 A6 2.02452 0.00599 0.00000 0.00746 0.00723 2.03175 A7 2.18593 0.03442 0.00000 0.02551 0.02534 2.21127 A8 2.04516 -0.01679 0.00000 -0.01059 -0.01096 2.03420 A9 2.05197 -0.01795 0.00000 -0.01558 -0.01595 2.03602 A10 1.41342 0.02918 0.00000 0.06462 0.06401 1.47743 A11 2.09729 -0.00448 0.00000 -0.00902 -0.00989 2.08741 A12 2.07823 -0.00706 0.00000 -0.01324 -0.01183 2.06640 A13 1.88748 0.00647 0.00000 0.00964 0.00998 1.89746 A14 1.99760 -0.04218 0.00000 -0.06168 -0.06169 1.93592 A15 1.92228 0.01411 0.00000 0.01286 0.01239 1.93468 A16 1.41327 0.02918 0.00000 0.06464 0.06403 1.47730 A17 1.99768 -0.04218 0.00000 -0.06168 -0.06169 1.93599 A18 1.88750 0.00647 0.00000 0.00964 0.00997 1.89748 A19 2.07820 -0.00707 0.00000 -0.01324 -0.01183 2.06637 A20 2.09731 -0.00448 0.00000 -0.00902 -0.00989 2.08742 A21 1.92233 0.01411 0.00000 0.01286 0.01239 1.93472 A22 2.18594 0.03442 0.00000 0.02551 0.02534 2.21128 A23 2.05193 -0.01796 0.00000 -0.01558 -0.01595 2.03598 A24 2.04520 -0.01679 0.00000 -0.01058 -0.01096 2.03423 A25 1.47534 0.03485 0.00000 0.04284 0.04214 1.51748 A26 1.82271 -0.03749 0.00000 -0.04905 -0.04892 1.77379 A27 1.74641 0.00973 0.00000 0.00709 0.00742 1.75383 A28 2.09026 -0.00508 0.00000 -0.00539 -0.00468 2.08558 A29 2.10715 -0.00403 0.00000 -0.00290 -0.00328 2.10387 A30 2.02446 0.00599 0.00000 0.00746 0.00723 2.03170 D1 1.83432 -0.05314 0.00000 -0.10638 -0.10661 1.72771 D2 -1.29017 -0.02927 0.00000 -0.05881 -0.05881 -1.34898 D3 -2.73029 -0.02135 0.00000 -0.07298 -0.07328 -2.80357 D4 0.42840 0.00253 0.00000 -0.02541 -0.02547 0.40293 D5 0.02765 -0.02944 0.00000 -0.07385 -0.07390 -0.04625 D6 -3.09684 -0.00556 0.00000 -0.02629 -0.02610 -3.12294 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D8 -2.08318 -0.00186 0.00000 -0.00307 -0.00241 -2.08560 D9 2.09949 0.00104 0.00000 0.00341 0.00383 2.10332 D10 -2.09940 -0.00105 0.00000 -0.00341 -0.00382 -2.10323 D11 2.10056 -0.00290 0.00000 -0.00647 -0.00623 2.09432 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D13 2.08317 0.00186 0.00000 0.00308 0.00243 2.08560 D14 -0.00005 0.00001 0.00000 0.00002 0.00002 -0.00003 D15 -2.10056 0.00291 0.00000 0.00649 0.00626 -2.09431 D16 -1.80335 0.05512 0.00000 0.09527 0.09542 -1.70793 D17 2.63307 0.03132 0.00000 0.04798 0.04832 2.68140 D18 0.16953 0.02199 0.00000 0.05842 0.05844 0.22797 D19 1.32108 0.03118 0.00000 0.04758 0.04762 1.36869 D20 -0.52568 0.00738 0.00000 0.00029 0.00052 -0.52516 D21 -2.98922 -0.00196 0.00000 0.01074 0.01063 -2.97858 D22 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00005 D23 2.05817 0.00221 0.00000 0.00948 0.00820 2.06636 D24 -2.07527 -0.00365 0.00000 -0.00904 -0.00992 -2.08519 D25 2.07540 0.00365 0.00000 0.00902 0.00991 2.08531 D26 -2.14967 0.00586 0.00000 0.01851 0.01811 -2.13156 D27 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00008 D28 -2.05815 -0.00220 0.00000 -0.00948 -0.00820 -2.06635 D29 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 D30 2.14971 -0.00585 0.00000 -0.01851 -0.01811 2.13160 D31 1.80327 -0.05511 0.00000 -0.09527 -0.09542 1.70785 D32 -1.32118 -0.03117 0.00000 -0.04758 -0.04761 -1.36879 D33 -0.16962 -0.02198 0.00000 -0.05843 -0.05845 -0.22807 D34 2.98911 0.00196 0.00000 -0.01074 -0.01063 2.97848 D35 -2.63322 -0.03131 0.00000 -0.04798 -0.04832 -2.68154 D36 0.52551 -0.00737 0.00000 -0.00028 -0.00051 0.52501 D37 -1.83450 0.05315 0.00000 0.10642 0.10665 -1.72785 D38 -0.02783 0.02944 0.00000 0.07389 0.07394 0.04610 D39 2.73009 0.02135 0.00000 0.07301 0.07331 2.80340 D40 1.29001 0.02928 0.00000 0.05884 0.05884 1.34885 D41 3.09668 0.00557 0.00000 0.02631 0.02612 3.12280 D42 -0.42859 -0.00252 0.00000 0.02543 0.02550 -0.40309 Item Value Threshold Converged? Maximum Force 0.086347 0.000450 NO RMS Force 0.026594 0.000300 NO Maximum Displacement 0.280459 0.001800 NO RMS Displacement 0.071189 0.001200 NO Predicted change in Energy=-8.832226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009278 -2.266656 -1.453508 2 6 0 0.440156 -0.993249 -1.580790 3 6 0 0.857436 0.164977 -0.951267 4 6 0 -1.002289 -0.350662 0.708865 5 6 0 -1.231044 -1.456660 -0.088874 6 6 0 -0.771062 -2.760312 0.135911 7 1 0 0.825228 -3.025409 -2.196101 8 1 0 -0.440384 -0.921255 -2.183350 9 1 0 -1.767181 -1.289149 -0.998880 10 1 0 -0.209858 -2.978293 1.030040 11 1 0 -1.241650 -3.598573 -0.350830 12 1 0 1.888017 -2.396549 -0.842879 13 1 0 0.658097 1.120687 -1.408098 14 1 0 1.819589 0.165739 -0.463765 15 1 0 -0.602910 -0.505965 1.698696 16 1 0 -1.707022 0.464879 0.703103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400595 0.000000 3 C 2.487597 1.382718 0.000000 4 C 3.520410 2.781381 2.545682 0.000000 5 C 2.745426 2.287678 2.781218 1.382732 0.000000 6 C 2.437121 2.745291 3.520124 2.487600 1.400579 7 H 1.077509 2.157907 3.424793 4.351197 3.336111 8 H 2.108149 1.069398 2.093386 3.001037 2.301875 9 H 2.978411 2.301850 3.000894 2.093372 1.069398 10 H 2.856700 3.343554 3.865856 2.763249 2.147128 11 H 2.838412 3.336014 4.350976 3.424788 2.157899 12 H 1.077925 2.147107 2.763197 3.866190 3.343719 13 H 3.405801 2.132145 1.077874 3.066477 3.457155 14 H 2.748225 2.119866 1.078609 3.099148 3.475497 15 H 3.954184 3.475696 3.099206 1.078605 2.119854 16 H 4.414809 3.457264 3.066484 1.077863 2.132157 6 7 8 9 10 6 C 0.000000 7 H 2.838433 0.000000 8 H 2.978330 2.455483 0.000000 9 H 2.108157 3.341934 1.816234 0.000000 10 H 1.077929 3.388453 3.822358 3.065123 0.000000 11 H 1.077521 2.829404 3.341884 2.455523 1.831978 12 H 2.856756 1.831993 3.065095 3.822453 2.871817 13 H 4.414590 4.223623 2.444832 3.443362 4.847628 14 H 3.953840 3.764727 3.040725 3.907424 4.029273 15 H 2.748209 4.853516 3.907578 3.040694 2.591138 16 H 3.405816 5.196132 3.443451 2.444786 3.768796 11 12 13 14 15 11 H 0.000000 12 H 3.388479 0.000000 13 H 5.195986 3.768703 0.000000 14 H 4.853244 2.591086 1.775600 0.000000 15 H 3.764674 4.029718 3.726701 3.316010 0.000000 16 H 4.223623 4.847900 3.237443 3.726667 1.775614 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 1.219098 1.245092 -0.187184 2 6 0 1.143839 -0.013611 0.422464 3 6 0 1.272299 -1.241906 -0.199386 4 6 0 -1.273383 -1.241006 -0.199327 5 6 0 -1.143839 -0.012775 0.422457 6 6 0 -1.218023 1.245949 -0.187241 7 1 0 1.415550 2.127003 0.399898 8 1 0 0.908122 -0.026237 1.465484 9 1 0 -0.908112 -0.025593 1.465473 10 1 0 -1.435289 1.313297 -1.240897 11 1 0 -1.413854 2.128044 0.399794 12 1 0 1.436528 1.312250 -1.240814 13 1 0 1.617886 -2.091639 0.366597 14 1 0 1.657394 -1.269178 -1.206537 15 1 0 -1.658615 -1.267969 -1.206430 16 1 0 -1.619558 -2.090437 0.366728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3598620 3.5185785 2.2413808 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 224.6587292906 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.524460994 A.U. after 13 cycles Convg = 0.2591D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018148878 0.023214487 0.013093339 2 6 0.065039456 0.009063657 -0.037160896 3 6 0.012562263 -0.020750789 -0.020518505 4 6 -0.014241548 -0.028214244 0.003400045 5 6 -0.042472542 -0.020723033 0.058819582 6 6 0.006820002 0.030104399 -0.009199432 7 1 -0.006192231 0.001256652 0.006718295 8 1 0.008051208 0.002247332 -0.011679790 9 1 -0.012335567 -0.003411536 0.006519058 10 1 -0.001651645 0.000730637 -0.002644350 11 1 0.006450456 0.004769209 -0.004565236 12 1 -0.002625305 0.000452586 -0.001771553 13 1 -0.017763969 -0.001470602 0.010281264 14 1 -0.006176341 -0.004368637 0.010020690 15 1 0.011261426 0.000472150 -0.005539052 16 1 0.011423215 0.006627731 -0.015773460 ------------------------------------------------------------------- Cartesian Forces: Max 0.065039456 RMS 0.018956449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033043197 RMS 0.012136626 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.17734 0.00678 0.01822 0.01931 0.02048 Eigenvalues --- 0.02816 0.03268 0.04367 0.05060 0.05419 Eigenvalues --- 0.05627 0.05742 0.06019 0.07081 0.07350 Eigenvalues --- 0.07877 0.07879 0.08002 0.08199 0.08210 Eigenvalues --- 0.08459 0.10202 0.12239 0.15925 0.15968 Eigenvalues --- 0.16139 0.17765 0.32160 0.36019 0.36030 Eigenvalues --- 0.36031 0.36031 0.36051 0.36055 0.36058 Eigenvalues --- 0.36058 0.36368 0.36687 0.39215 0.39631 Eigenvalues --- 0.41626 0.494831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 D3 D42 1 0.57558 -0.57308 0.17110 -0.17098 0.17041 D4 D17 D35 D20 D36 1 -0.17038 -0.16679 0.16667 -0.16655 0.16652 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06625 -0.06625 -0.01013 -0.17734 2 R2 -0.57558 0.57558 0.00000 0.00678 3 R3 0.00419 -0.00419 0.00000 0.01822 4 R4 0.00347 -0.00347 0.00000 0.01931 5 R5 -0.06582 0.06582 -0.00056 0.02048 6 R6 0.00009 -0.00009 -0.01869 0.02816 7 R7 0.57308 -0.57308 -0.00001 0.03268 8 R8 -0.00416 0.00416 0.00001 0.04367 9 R9 -0.00344 0.00344 -0.01080 0.05060 10 R10 -0.06585 0.06585 -0.00002 0.05419 11 R11 -0.00344 0.00344 0.00001 0.05627 12 R12 -0.00415 0.00415 -0.00273 0.05742 13 R13 0.06622 -0.06622 0.00242 0.06019 14 R14 0.00010 -0.00010 0.00175 0.07081 15 R15 0.00348 -0.00348 0.00000 0.07350 16 R16 0.00420 -0.00420 0.00062 0.07877 17 A1 0.11100 -0.11100 0.00556 0.07879 18 A2 -0.02523 0.02523 0.00196 0.08002 19 A3 -0.01739 0.01739 -0.00333 0.08199 20 A4 0.04386 -0.04386 0.00001 0.08210 21 A5 0.00805 -0.00805 -0.00956 0.08459 22 A6 -0.01870 0.01870 0.00000 0.10202 23 A7 -0.00041 0.00041 0.00000 0.12239 24 A8 -0.01272 0.01272 0.00811 0.15925 25 A9 0.01314 -0.01314 -0.00002 0.15968 26 A10 -0.11172 0.11172 -0.01895 0.16139 27 A11 0.04121 -0.04121 0.00000 0.17765 28 A12 0.03400 -0.03400 0.01489 0.32160 29 A13 -0.04538 0.04538 -0.00263 0.36019 30 A14 -0.00888 0.00888 -0.00109 0.36030 31 A15 0.03269 -0.03269 -0.00008 0.36031 32 A16 -0.11177 0.11177 -0.00052 0.36031 33 A17 -0.00884 0.00884 -0.00236 0.36051 34 A18 -0.04539 0.04539 0.00018 0.36055 35 A19 0.03403 -0.03403 -0.00032 0.36058 36 A20 0.04120 -0.04120 0.00007 0.36058 37 A21 0.03268 -0.03268 0.00000 0.36368 38 A22 -0.00037 0.00037 0.00341 0.36687 39 A23 0.01312 -0.01312 0.00000 0.39215 40 A24 -0.01274 0.01274 -0.00472 0.39631 41 A25 0.11095 -0.11095 0.00001 0.41626 42 A26 0.00809 -0.00809 -0.04359 0.49483 43 A27 0.04385 -0.04385 0.000001000.00000 44 A28 -0.01737 0.01737 0.000001000.00000 45 A29 -0.02524 0.02524 0.000001000.00000 46 A30 -0.01871 0.01871 0.000001000.00000 47 D1 0.05586 -0.05586 0.000001000.00000 48 D2 0.05526 -0.05526 0.000001000.00000 49 D3 0.17098 -0.17098 0.000001000.00000 50 D4 0.17038 -0.17038 0.000001000.00000 51 D5 -0.01520 0.01520 0.000001000.00000 52 D6 -0.01581 0.01581 0.000001000.00000 53 D7 -0.00002 0.00002 0.000001000.00000 54 D8 -0.00560 0.00560 0.000001000.00000 55 D9 -0.00330 0.00330 0.000001000.00000 56 D10 0.00325 -0.00325 0.000001000.00000 57 D11 -0.00232 0.00232 0.000001000.00000 58 D12 -0.00003 0.00003 0.000001000.00000 59 D13 0.00554 -0.00554 0.000001000.00000 60 D14 -0.00003 0.00003 0.000001000.00000 61 D15 0.00226 -0.00226 0.000001000.00000 62 D16 0.05477 -0.05477 0.000001000.00000 63 D17 0.16679 -0.16679 0.000001000.00000 64 D18 -0.01241 0.01241 0.000001000.00000 65 D19 0.05453 -0.05453 0.000001000.00000 66 D20 0.16655 -0.16655 0.000001000.00000 67 D21 -0.01265 0.01265 0.000001000.00000 68 D22 0.00002 -0.00002 0.000001000.00000 69 D23 -0.00718 0.00718 0.000001000.00000 70 D24 -0.00224 0.00224 0.000001000.00000 71 D25 0.00229 -0.00229 0.000001000.00000 72 D26 -0.00491 0.00491 0.000001000.00000 73 D27 0.00003 -0.00003 0.000001000.00000 74 D28 0.00724 -0.00724 0.000001000.00000 75 D29 0.00003 -0.00003 0.000001000.00000 76 D30 0.00498 -0.00498 0.000001000.00000 77 D31 -0.05461 0.05461 0.000001000.00000 78 D32 -0.05446 0.05446 0.000001000.00000 79 D33 0.01255 -0.01255 0.000001000.00000 80 D34 0.01269 -0.01269 0.000001000.00000 81 D35 -0.16667 0.16667 0.000001000.00000 82 D36 -0.16652 0.16652 0.000001000.00000 83 D37 -0.05602 0.05602 0.000001000.00000 84 D38 0.01507 -0.01507 0.000001000.00000 85 D39 -0.17110 0.17110 0.000001000.00000 86 D40 -0.05532 0.05532 0.000001000.00000 87 D41 0.01576 -0.01576 0.000001000.00000 88 D42 -0.17041 0.17041 0.000001000.00000 RFO step: Lambda0=5.767276020D-04 Lambda=-1.77566862D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06018036 RMS(Int)= 0.00338003 Iteration 2 RMS(Cart)= 0.00348706 RMS(Int)= 0.00139670 Iteration 3 RMS(Cart)= 0.00001743 RMS(Int)= 0.00139664 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00139664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64674 -0.03304 0.00000 -0.03080 -0.03080 2.61594 R2 4.60549 0.02001 0.00000 0.00816 0.00815 4.61364 R3 2.03620 -0.00446 0.00000 -0.00704 -0.00704 2.02916 R4 2.03698 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R5 2.61296 -0.02838 0.00000 -0.01691 -0.01691 2.59605 R6 2.02087 0.00010 0.00000 0.01796 0.01796 2.03883 R7 4.81064 0.02756 0.00000 -0.09163 -0.09162 4.71903 R8 2.03689 -0.00238 0.00000 -0.00360 -0.00360 2.03329 R9 2.03827 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R10 2.61298 -0.02839 0.00000 -0.01691 -0.01691 2.59607 R11 2.03827 -0.00098 0.00000 -0.00071 -0.00071 2.03756 R12 2.03687 -0.00237 0.00000 -0.00359 -0.00359 2.03328 R13 2.64671 -0.03303 0.00000 -0.03078 -0.03078 2.61593 R14 2.02087 0.00010 0.00000 0.01796 0.01796 2.03883 R15 2.03699 -0.00320 0.00000 -0.00425 -0.00425 2.03274 R16 2.03622 -0.00447 0.00000 -0.00705 -0.00705 2.02917 A1 1.51736 0.01390 0.00000 0.03742 0.04075 1.55811 A2 2.10388 -0.00178 0.00000 0.00207 0.00223 2.10610 A3 2.08552 -0.00109 0.00000 0.00420 0.00399 2.08951 A4 1.75386 0.00236 0.00000 -0.04695 -0.04849 1.70537 A5 1.77386 -0.01640 0.00000 -0.02202 -0.02328 1.75057 A6 2.03175 0.00274 0.00000 0.00554 0.00474 2.03649 A7 2.21127 0.00301 0.00000 -0.05260 -0.05418 2.15709 A8 2.03420 -0.00256 0.00000 0.02137 0.02008 2.05428 A9 2.03602 -0.00119 0.00000 0.02594 0.02450 2.06053 A10 1.47743 0.01232 0.00000 0.05717 0.06036 1.53779 A11 2.08741 -0.00126 0.00000 0.01119 0.01164 2.09905 A12 2.06640 -0.00116 0.00000 0.01509 0.01572 2.08212 A13 1.89746 -0.00219 0.00000 -0.06604 -0.06893 1.82853 A14 1.93592 -0.02206 0.00000 -0.07375 -0.07526 1.86065 A15 1.93468 0.00937 0.00000 0.02786 0.02320 1.95787 A16 1.47730 0.01233 0.00000 0.05723 0.06042 1.53772 A17 1.93599 -0.02206 0.00000 -0.07377 -0.07529 1.86070 A18 1.89748 -0.00220 0.00000 -0.06604 -0.06894 1.82854 A19 2.06637 -0.00116 0.00000 0.01511 0.01574 2.08211 A20 2.08742 -0.00126 0.00000 0.01118 0.01163 2.09905 A21 1.93472 0.00937 0.00000 0.02784 0.02318 1.95789 A22 2.21128 0.00301 0.00000 -0.05261 -0.05419 2.15709 A23 2.03598 -0.00119 0.00000 0.02597 0.02453 2.06051 A24 2.03423 -0.00256 0.00000 0.02135 0.02006 2.05430 A25 1.51748 0.01389 0.00000 0.03739 0.04072 1.55819 A26 1.77379 -0.01639 0.00000 -0.02201 -0.02326 1.75053 A27 1.75383 0.00237 0.00000 -0.04694 -0.04848 1.70535 A28 2.08558 -0.00109 0.00000 0.00416 0.00395 2.08953 A29 2.10387 -0.00178 0.00000 0.00208 0.00224 2.10611 A30 2.03170 0.00274 0.00000 0.00556 0.00476 2.03646 D1 1.72771 -0.02560 0.00000 -0.10957 -0.10886 1.61885 D2 -1.34898 -0.01145 0.00000 -0.00931 -0.00949 -1.35847 D3 -2.80357 -0.01474 0.00000 -0.14195 -0.14094 -2.94451 D4 0.40293 -0.00060 0.00000 -0.04170 -0.04156 0.36136 D5 -0.04625 -0.01454 0.00000 -0.10568 -0.10570 -0.15195 D6 -3.12294 -0.00040 0.00000 -0.00543 -0.00632 -3.12926 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 -2.08560 -0.00085 0.00000 -0.01076 -0.01067 -2.09626 D9 2.10332 0.00085 0.00000 0.00676 0.00630 2.10962 D10 -2.10323 -0.00085 0.00000 -0.00677 -0.00631 -2.10954 D11 2.09432 -0.00170 0.00000 -0.01752 -0.01697 2.07735 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D13 2.08560 0.00085 0.00000 0.01079 0.01070 2.09630 D14 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D15 -2.09431 0.00170 0.00000 0.01756 0.01701 -2.07730 D16 -1.70793 0.02638 0.00000 0.10139 0.09995 -1.60799 D17 2.68140 0.02204 0.00000 0.14410 0.14337 2.82476 D18 0.22797 0.00776 0.00000 0.04984 0.04938 0.27736 D19 1.36869 0.01218 0.00000 0.00090 0.00008 1.36878 D20 -0.52516 0.00784 0.00000 0.04360 0.04350 -0.48166 D21 -2.97858 -0.00644 0.00000 -0.05066 -0.05048 -3.02907 D22 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00002 D23 2.06636 0.00128 0.00000 0.03081 0.02926 2.09562 D24 -2.08519 -0.00262 0.00000 -0.02557 -0.02404 -2.10922 D25 2.08531 0.00262 0.00000 0.02551 0.02398 2.10929 D26 -2.13156 0.00390 0.00000 0.05634 0.05326 -2.07830 D27 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D28 -2.06635 -0.00128 0.00000 -0.03081 -0.02925 -2.09560 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D30 2.13160 -0.00390 0.00000 -0.05635 -0.05327 2.07833 D31 1.70785 -0.02638 0.00000 -0.10138 -0.09994 1.60791 D32 -1.36879 -0.01218 0.00000 -0.00087 -0.00006 -1.36885 D33 -0.22807 -0.00776 0.00000 -0.04983 -0.04938 -0.27745 D34 2.97848 0.00644 0.00000 0.05068 0.05050 3.02898 D35 -2.68154 -0.02203 0.00000 -0.14407 -0.14334 -2.82488 D36 0.52501 -0.00783 0.00000 -0.04356 -0.04346 0.48155 D37 -1.72785 0.02560 0.00000 0.10965 0.10894 -1.61891 D38 0.04610 0.01454 0.00000 0.10577 0.10578 0.15189 D39 2.80340 0.01475 0.00000 0.14204 0.14102 2.94442 D40 1.34885 0.01146 0.00000 0.00937 0.00955 1.35839 D41 3.12280 0.00040 0.00000 0.00550 0.00639 3.12919 D42 -0.40309 0.00061 0.00000 0.04177 0.04163 -0.36146 Item Value Threshold Converged? Maximum Force 0.033043 0.000450 NO RMS Force 0.012137 0.000300 NO Maximum Displacement 0.185947 0.001800 NO RMS Displacement 0.061591 0.001200 NO Predicted change in Energy=-2.755859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007319 -2.241647 -1.451217 2 6 0 0.459198 -0.985844 -1.648198 3 6 0 0.841461 0.129459 -0.943059 4 6 0 -0.982831 -0.376398 0.685462 5 6 0 -1.298765 -1.473339 -0.078858 6 6 0 -0.776193 -2.736212 0.140983 7 1 0 0.809635 -3.040001 -2.141552 8 1 0 -0.411025 -0.912174 -2.281691 9 1 0 -1.865580 -1.315531 -0.983206 10 1 0 -0.196041 -2.926555 1.026579 11 1 0 -1.184322 -3.592970 -0.361430 12 1 0 1.868449 -2.354076 -0.816473 13 1 0 0.611410 1.112135 -1.316068 14 1 0 1.764948 0.111144 -0.386805 15 1 0 -0.509655 -0.519585 1.643678 16 1 0 -1.613609 0.495142 0.670127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384298 0.000000 3 C 2.430613 1.373771 0.000000 4 C 3.464859 2.810131 2.497201 0.000000 5 C 2.791360 2.406431 2.810048 1.373782 0.000000 6 C 2.441436 2.791262 3.464681 2.430612 1.384291 7 H 1.073783 2.141440 3.388639 4.277817 3.339834 8 H 2.113974 1.078901 2.108473 3.068878 2.440381 9 H 3.054550 2.440389 3.068824 2.108475 1.078901 10 H 2.838423 3.368995 3.780886 2.690483 2.133033 11 H 2.795890 3.339766 4.277682 3.388645 2.141444 12 H 1.075678 2.133029 2.690478 3.781113 3.369127 13 H 3.379773 2.129553 1.075970 2.960314 3.444435 14 H 2.691208 2.121198 1.078231 2.989606 3.462911 15 H 3.852932 3.463022 2.989646 1.078229 2.121196 16 H 4.342739 3.444485 2.960315 1.075964 2.129559 6 7 8 9 10 6 C 0.000000 7 H 2.795908 0.000000 8 H 3.054473 2.457091 0.000000 9 H 2.113977 3.387084 1.991103 0.000000 10 H 1.075680 3.325855 3.879252 3.069526 0.000000 11 H 1.073789 2.729555 3.387043 2.457122 1.829584 12 H 2.838464 1.829594 3.069519 3.879349 2.826073 13 H 4.342604 4.238036 2.464879 3.484228 4.738247 14 H 3.852712 3.731150 3.061475 3.946116 3.882106 15 H 2.691203 4.735081 3.946185 3.061467 2.504530 16 H 3.379779 5.125904 3.484247 2.464861 3.720829 11 12 13 14 15 11 H 0.000000 12 H 3.325858 0.000000 13 H 5.125817 3.720801 0.000000 14 H 4.734902 2.504524 1.787781 0.000000 15 H 3.731130 3.882407 3.560814 3.113599 0.000000 16 H 4.238049 4.738434 3.045712 3.560788 1.787788 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 1.221010 1.216168 -0.198834 2 6 0 1.203211 -0.006192 0.450626 3 6 0 1.248311 -1.214289 -0.201843 4 6 0 -1.248890 -1.213817 -0.201815 5 6 0 -1.203220 -0.005715 0.450626 6 6 0 -1.220425 1.216627 -0.198870 7 1 0 1.365245 2.126810 0.351565 8 1 0 0.995543 -0.008641 1.509349 9 1 0 -0.995561 -0.008247 1.509351 10 1 0 -1.412697 1.255901 -1.256498 11 1 0 -1.364311 2.127358 0.351482 12 1 0 1.413376 1.255375 -1.256446 13 1 0 1.522401 -2.108259 0.330514 14 1 0 1.556468 -1.244963 -1.234645 15 1 0 -1.557131 -1.244365 -1.234594 16 1 0 -1.523311 -2.107656 0.330580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4576015 3.4764236 2.2711158 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 225.3029090687 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.554300997 A.U. after 12 cycles Convg = 0.7215D-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 -0.017421467 0.011437847 0.006030429 2 6 0.041975338 -0.000405977 -0.022669104 3 6 0.002720351 -0.002075592 -0.007101623 4 6 -0.006331870 -0.004604081 0.000968344 5 6 -0.024304384 -0.018772958 0.036503963 6 6 0.003529963 0.017229517 -0.012672030 7 1 -0.003554517 -0.000446692 0.003816192 8 1 0.010756438 0.001855772 -0.005220821 9 1 -0.006247573 -0.002861488 0.009958591 10 1 -0.000515695 0.000060154 -0.001741328 11 1 0.004008972 0.001654945 -0.002935498 12 1 -0.001643078 -0.000255385 -0.000733589 13 1 -0.012658337 -0.001783251 0.006961962 14 1 -0.005864006 -0.004351580 0.006142436 15 1 0.007539141 -0.000632683 -0.005818810 16 1 0.008010723 0.003951452 -0.011489114 ------------------------------------------------------------------- Cartesian Forces: Max 0.041975338 RMS 0.011705284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018938411 RMS 0.007807436 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22428 0.00645 0.01244 0.01815 0.01968 Eigenvalues --- 0.02233 0.03483 0.04493 0.05430 0.05758 Eigenvalues --- 0.05760 0.05898 0.06381 0.07312 0.07384 Eigenvalues --- 0.07787 0.07826 0.07950 0.08059 0.08324 Eigenvalues --- 0.08544 0.09942 0.12616 0.15767 0.15805 Eigenvalues --- 0.16212 0.17606 0.32169 0.36024 0.36031 Eigenvalues --- 0.36031 0.36033 0.36055 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38660 0.39313 0.41078 Eigenvalues --- 0.41504 0.492821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.57598 -0.54806 0.18026 0.18024 -0.17720 R5 D17 D35 D20 D36 1 -0.17719 0.14701 -0.14692 0.13564 -0.13562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06557 0.18026 -0.00168 -0.22428 2 R2 -0.57256 -0.54806 0.00000 0.00645 3 R3 0.00409 -0.00142 -0.03442 0.01244 4 R4 0.00339 -0.00147 0.00000 0.01815 5 R5 -0.06650 -0.17719 0.00001 0.01968 6 R6 0.00002 0.01951 0.01222 0.02233 7 R7 0.57480 0.57598 0.00000 0.03483 8 R8 -0.00422 -0.00244 0.00001 0.04493 9 R9 -0.00348 0.00082 0.01727 0.05430 10 R10 -0.06653 -0.17720 0.00009 0.05758 11 R11 -0.00347 0.00082 -0.00278 0.05760 12 R12 -0.00421 -0.00244 0.00001 0.05898 13 R13 0.06554 0.18024 0.00090 0.06381 14 R14 0.00003 0.01950 0.00000 0.07312 15 R15 0.00340 -0.00147 0.00401 0.07384 16 R16 0.00410 -0.00142 0.00987 0.07787 17 A1 0.11168 0.10724 -0.00001 0.07826 18 A2 -0.02278 -0.01655 0.00000 0.07950 19 A3 -0.01631 -0.02444 -0.00148 0.08059 20 A4 0.04051 -0.00277 -0.00361 0.08324 21 A5 0.00783 0.02933 -0.00485 0.08544 22 A6 -0.01583 -0.00512 0.00000 0.09942 23 A7 -0.00022 -0.04536 0.00000 0.12616 24 A8 -0.01290 0.02350 0.00004 0.15767 25 A9 0.01295 0.01994 0.00453 0.15805 26 A10 -0.10968 -0.11163 -0.02282 0.16212 27 A11 0.03700 0.03432 0.00000 0.17606 28 A12 0.02888 0.03423 0.02100 0.32169 29 A13 -0.04200 -0.02375 -0.00308 0.36024 30 A14 -0.01059 -0.00029 -0.00007 0.36031 31 A15 0.02639 0.00984 -0.00016 0.36031 32 A16 -0.10974 -0.11168 -0.00057 0.36033 33 A17 -0.01055 -0.00024 -0.00084 0.36055 34 A18 -0.04200 -0.02375 -0.00046 0.36058 35 A19 0.02891 0.03423 -0.00028 0.36058 36 A20 0.03699 0.03433 -0.00232 0.36063 37 A21 0.02638 0.00983 0.00000 0.36368 38 A22 -0.00017 -0.04531 -0.01425 0.38660 39 A23 0.01293 0.01993 0.00002 0.39313 40 A24 -0.01291 0.02347 -0.00789 0.41078 41 A25 0.11162 0.10718 0.00000 0.41504 42 A26 0.00788 0.02939 -0.04800 0.49282 43 A27 0.04051 -0.00276 0.000001000.00000 44 A28 -0.01629 -0.02445 0.000001000.00000 45 A29 -0.02279 -0.01654 0.000001000.00000 46 A30 -0.01584 -0.00512 0.000001000.00000 47 D1 0.05740 0.06070 0.000001000.00000 48 D2 0.05746 0.07231 0.000001000.00000 49 D3 0.16962 0.12033 0.000001000.00000 50 D4 0.16968 0.13194 0.000001000.00000 51 D5 -0.01475 -0.03289 0.000001000.00000 52 D6 -0.01469 -0.02128 0.000001000.00000 53 D7 -0.00002 -0.00002 0.000001000.00000 54 D8 -0.00674 0.00053 0.000001000.00000 55 D9 -0.00361 -0.00083 0.000001000.00000 56 D10 0.00357 0.00080 0.000001000.00000 57 D11 -0.00316 0.00135 0.000001000.00000 58 D12 -0.00003 -0.00002 0.000001000.00000 59 D13 0.00669 -0.00056 0.000001000.00000 60 D14 -0.00003 -0.00001 0.000001000.00000 61 D15 0.00309 -0.00137 0.000001000.00000 62 D16 0.06123 0.05718 0.000001000.00000 63 D17 0.17080 0.14701 0.000001000.00000 64 D18 -0.01028 -0.00276 0.000001000.00000 65 D19 0.05889 0.04582 0.000001000.00000 66 D20 0.16847 0.13564 0.000001000.00000 67 D21 -0.01262 -0.01413 0.000001000.00000 68 D22 0.00002 0.00002 0.000001000.00000 69 D23 -0.00671 -0.00035 0.000001000.00000 70 D24 -0.00197 -0.00081 0.000001000.00000 71 D25 0.00202 0.00085 0.000001000.00000 72 D26 -0.00470 0.00048 0.000001000.00000 73 D27 0.00003 0.00002 0.000001000.00000 74 D28 0.00676 0.00038 0.000001000.00000 75 D29 0.00003 0.00001 0.000001000.00000 76 D30 0.00477 -0.00045 0.000001000.00000 77 D31 -0.06107 -0.05707 0.000001000.00000 78 D32 -0.05882 -0.04577 0.000001000.00000 79 D33 0.01042 0.00284 0.000001000.00000 80 D34 0.01266 0.01414 0.000001000.00000 81 D35 -0.17069 -0.14692 0.000001000.00000 82 D36 -0.16844 -0.13562 0.000001000.00000 83 D37 -0.05755 -0.06081 0.000001000.00000 84 D38 0.01461 0.03281 0.000001000.00000 85 D39 -0.16974 -0.12040 0.000001000.00000 86 D40 -0.05752 -0.07235 0.000001000.00000 87 D41 0.01464 0.02127 0.000001000.00000 88 D42 -0.16971 -0.13195 0.000001000.00000 RFO step: Lambda0=1.251469409D-05 Lambda=-3.89658719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.07377699 RMS(Int)= 0.00367482 Iteration 2 RMS(Cart)= 0.00429268 RMS(Int)= 0.00143167 Iteration 3 RMS(Cart)= 0.00001916 RMS(Int)= 0.00143159 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61594 -0.01752 0.00000 -0.00860 -0.00859 2.60736 R2 4.61364 0.01016 0.00000 -0.10331 -0.10302 4.51062 R3 2.02916 -0.00147 0.00000 -0.00164 -0.00164 2.02752 R4 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R5 2.59605 -0.00830 0.00000 0.00242 0.00241 2.59846 R6 2.03883 -0.00548 0.00000 -0.00589 -0.00589 2.03294 R7 4.71903 0.00943 0.00000 -0.14415 -0.14444 4.57459 R8 2.03329 -0.00134 0.00000 -0.00319 -0.00319 2.03010 R9 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R10 2.59607 -0.00831 0.00000 0.00241 0.00240 2.59847 R11 2.03756 -0.00178 0.00000 -0.00583 -0.00583 2.03173 R12 2.03328 -0.00133 0.00000 -0.00318 -0.00318 2.03009 R13 2.61593 -0.01752 0.00000 -0.00859 -0.00858 2.60735 R14 2.03883 -0.00548 0.00000 -0.00589 -0.00589 2.03294 R15 2.03274 -0.00172 0.00000 -0.00342 -0.00342 2.02932 R16 2.02917 -0.00147 0.00000 -0.00164 -0.00164 2.02752 A1 1.55811 0.01015 0.00000 0.06139 0.06335 1.62146 A2 2.10610 -0.00052 0.00000 0.00818 0.00820 2.11431 A3 2.08951 -0.00073 0.00000 -0.00460 -0.00392 2.08559 A4 1.70537 0.00236 0.00000 -0.02302 -0.02449 1.68089 A5 1.75057 -0.01269 0.00000 -0.04845 -0.04907 1.70151 A6 2.03649 0.00120 0.00000 -0.00040 -0.00133 2.03515 A7 2.15709 0.00569 0.00000 -0.02579 -0.02676 2.13033 A8 2.05428 -0.00352 0.00000 0.00902 0.00779 2.06207 A9 2.06053 -0.00346 0.00000 0.00458 0.00340 2.06393 A10 1.53779 0.01035 0.00000 0.06978 0.07155 1.60934 A11 2.09905 -0.00065 0.00000 0.01355 0.01426 2.11331 A12 2.08212 -0.00122 0.00000 0.00175 0.00300 2.08513 A13 1.82853 -0.00232 0.00000 -0.06534 -0.06732 1.76121 A14 1.86065 -0.01676 0.00000 -0.10015 -0.10133 1.75932 A15 1.95787 0.00623 0.00000 0.03606 0.03006 1.98794 A16 1.53772 0.01036 0.00000 0.06984 0.07161 1.60933 A17 1.86070 -0.01676 0.00000 -0.10018 -0.10136 1.75934 A18 1.82854 -0.00233 0.00000 -0.06535 -0.06734 1.76120 A19 2.08211 -0.00123 0.00000 0.00175 0.00301 2.08511 A20 2.09905 -0.00065 0.00000 0.01355 0.01426 2.11331 A21 1.95789 0.00623 0.00000 0.03605 0.03005 1.98795 A22 2.15709 0.00569 0.00000 -0.02580 -0.02677 2.13032 A23 2.06051 -0.00346 0.00000 0.00459 0.00341 2.06392 A24 2.05430 -0.00352 0.00000 0.00901 0.00779 2.06208 A25 1.55819 0.01015 0.00000 0.06135 0.06331 1.62151 A26 1.75053 -0.01269 0.00000 -0.04843 -0.04905 1.70148 A27 1.70535 0.00236 0.00000 -0.02301 -0.02447 1.68088 A28 2.08953 -0.00073 0.00000 -0.00460 -0.00393 2.08560 A29 2.10611 -0.00052 0.00000 0.00818 0.00820 2.11431 A30 2.03646 0.00120 0.00000 -0.00039 -0.00132 2.03514 D1 1.61885 -0.01893 0.00000 -0.12584 -0.12543 1.49341 D2 -1.35847 -0.00919 0.00000 -0.03840 -0.03834 -1.39680 D3 -2.94451 -0.01016 0.00000 -0.11535 -0.11462 -3.05913 D4 0.36136 -0.00042 0.00000 -0.02790 -0.02753 0.33384 D5 -0.15195 -0.01008 0.00000 -0.10496 -0.10502 -0.25697 D6 -3.12926 -0.00034 0.00000 -0.01752 -0.01792 3.13600 D7 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D8 -2.09626 -0.00016 0.00000 -0.00334 -0.00261 -2.09887 D9 2.10962 0.00115 0.00000 0.01596 0.01578 2.12540 D10 -2.10954 -0.00115 0.00000 -0.01596 -0.01578 -2.12532 D11 2.07735 -0.00132 0.00000 -0.01930 -0.01839 2.05896 D12 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00005 D13 2.09630 0.00017 0.00000 0.00336 0.00263 2.09893 D14 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D15 -2.07730 0.00132 0.00000 0.01932 0.01841 -2.05889 D16 -1.60799 0.01876 0.00000 0.12174 0.12123 -1.48676 D17 2.82476 0.01538 0.00000 0.15438 0.15396 2.97872 D18 0.27736 0.00521 0.00000 0.04663 0.04618 0.32353 D19 1.36878 0.00899 0.00000 0.03438 0.03443 1.40321 D20 -0.48166 0.00560 0.00000 0.06703 0.06716 -0.41450 D21 -3.02907 -0.00457 0.00000 -0.04073 -0.04062 -3.06969 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.09562 -0.00017 0.00000 0.01110 0.00869 2.10431 D24 -2.10922 -0.00202 0.00000 -0.02640 -0.02442 -2.13364 D25 2.10929 0.00202 0.00000 0.02638 0.02440 2.13369 D26 -2.07830 0.00185 0.00000 0.03748 0.03310 -2.04521 D27 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 -2.09560 0.00017 0.00000 -0.01108 -0.00868 -2.10428 D29 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D30 2.07833 -0.00185 0.00000 -0.03748 -0.03310 2.04524 D31 1.60791 -0.01876 0.00000 -0.12173 -0.12122 1.48669 D32 -1.36885 -0.00899 0.00000 -0.03436 -0.03441 -1.40326 D33 -0.27745 -0.00520 0.00000 -0.04662 -0.04616 -0.32361 D34 3.02898 0.00457 0.00000 0.04075 0.04064 3.06962 D35 -2.82488 -0.01537 0.00000 -0.15435 -0.15393 -2.97881 D36 0.48155 -0.00560 0.00000 -0.06699 -0.06712 0.41443 D37 -1.61891 0.01894 0.00000 0.12588 0.12547 -1.49344 D38 0.15189 0.01008 0.00000 0.10499 0.10505 0.25694 D39 2.94442 0.01016 0.00000 0.11539 0.11466 3.05908 D40 1.35839 0.00920 0.00000 0.03843 0.03837 1.39677 D41 3.12919 0.00034 0.00000 0.01755 0.01796 -3.13604 D42 -0.36146 0.00042 0.00000 0.02794 0.02756 -0.33390 Item Value Threshold Converged? Maximum Force 0.018938 0.000450 NO RMS Force 0.007807 0.000300 NO Maximum Displacement 0.224087 0.001800 NO RMS Displacement 0.074412 0.001200 NO Predicted change in Energy=-2.313495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982961 -2.238383 -1.435666 2 6 0 0.490699 -0.977351 -1.702499 3 6 0 0.810605 0.110645 -0.924894 4 6 0 -0.957850 -0.379764 0.653770 5 6 0 -1.355145 -1.489250 -0.054722 6 6 0 -0.760724 -2.721933 0.120970 7 1 0 0.784978 -3.062076 -2.094062 8 1 0 -0.334352 -0.889021 -2.387190 9 1 0 -1.978128 -1.344898 -0.919805 10 1 0 -0.138642 -2.891365 0.979748 11 1 0 -1.130895 -3.593415 -0.383658 12 1 0 1.809515 -2.351137 -0.759436 13 1 0 0.543094 1.106240 -1.227066 14 1 0 1.671794 0.066928 -0.282725 15 1 0 -0.391074 -0.505114 1.558749 16 1 0 -1.522436 0.533444 0.616759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379754 0.000000 3 C 2.410088 1.375044 0.000000 4 C 3.403961 2.829736 2.420767 0.000000 5 C 2.816904 2.526727 2.829724 1.375050 0.000000 6 C 2.386918 2.816854 3.403881 2.410081 1.379751 7 H 1.072918 2.141494 3.381385 4.216968 3.348554 8 H 2.112224 1.075785 2.109163 3.145716 2.615855 9 H 3.135678 2.615877 3.145738 2.109168 1.075785 10 H 2.742007 3.354693 3.679782 2.661861 2.125074 11 H 2.722356 3.348537 4.216921 3.381384 2.141495 12 H 1.073867 2.125072 2.661873 3.679915 3.354780 13 H 3.379867 2.137788 1.074281 2.828176 3.422611 14 H 2.667999 2.121618 1.075145 2.826938 3.411163 15 H 3.722729 3.411198 2.826955 1.075144 2.121614 16 H 4.262921 3.422598 2.828169 1.074280 2.137794 6 7 8 9 10 6 C 0.000000 7 H 2.722362 0.000000 8 H 3.135638 2.461908 0.000000 9 H 2.112228 3.458661 2.250121 0.000000 10 H 1.073869 3.214113 3.922238 3.063261 0.000000 11 H 1.072919 2.622665 3.458666 2.461928 1.826558 12 H 2.742031 1.826564 3.063255 3.922305 2.666819 13 H 4.262869 4.264393 2.469183 3.529738 4.616886 14 H 3.722615 3.722640 3.060593 3.964978 3.690937 15 H 2.667984 4.611310 3.964976 3.060589 2.468433 16 H 3.379866 5.059691 3.529683 2.469181 3.711599 11 12 13 14 15 11 H 0.000000 12 H 3.214105 0.000000 13 H 5.059677 3.711598 0.000000 14 H 4.611221 2.468453 1.801642 0.000000 15 H 3.722618 3.691121 3.351103 2.823771 0.000000 16 H 4.264400 4.616993 2.827402 3.351092 1.801646 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 1.193592 1.205446 -0.202132 2 6 0 1.263356 -0.001365 0.463046 3 6 0 1.210257 -1.204584 -0.200422 4 6 0 -1.210510 -1.204376 -0.200398 5 6 0 -1.263371 -0.001127 0.463047 6 6 0 -1.193326 1.205643 -0.202170 7 1 0 1.311538 2.134855 0.320783 8 1 0 1.125042 -0.001553 1.529902 9 1 0 -1.125079 -0.001322 1.529905 10 1 0 -1.333243 1.231546 -1.266570 11 1 0 -1.311127 2.135098 0.320698 12 1 0 1.333576 1.231353 -1.266521 13 1 0 1.413504 -2.128302 0.309005 14 1 0 1.411736 -1.235840 -1.256057 15 1 0 -1.412035 -1.235606 -1.256025 16 1 0 -1.413898 -2.128047 0.309055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4816887 3.5116746 2.3029486 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 225.9739674290 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.577110229 A.U. after 12 cycles Convg = 0.9858D-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 -0.016627450 0.005122105 0.004196636 2 6 0.029382536 -0.000709987 -0.007335724 3 6 -0.005827267 -0.000412683 -0.000931207 4 6 -0.000372933 0.001092839 -0.005806226 5 6 -0.008754918 -0.011279145 0.026714225 6 6 0.003599675 0.010722309 -0.013860248 7 1 -0.001292010 0.000323453 0.001322228 8 1 0.006224624 0.001399844 -0.004727127 9 1 -0.005337023 -0.001807644 0.005594013 10 1 0.000128971 -0.000760964 -0.000552016 11 1 0.001251497 0.001029907 -0.000949031 12 1 -0.000309583 -0.000884122 -0.000159435 13 1 -0.007194984 -0.001942239 0.002877328 14 1 -0.003020268 -0.002522897 0.003565427 15 1 0.004349617 -0.000477753 -0.003011968 16 1 0.003799513 0.001106977 -0.006936875 ------------------------------------------------------------------- Cartesian Forces: Max 0.029382536 RMS 0.007725133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012706149 RMS 0.004902174 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 --- -0.22364 0.00623 0.01567 0.01748 0.02011 Eigenvalues --- 0.02400 0.03709 0.04718 0.05621 0.05843 Eigenvalues --- 0.05868 0.06158 0.06663 0.07261 0.07475 Eigenvalues --- 0.07647 0.07797 0.07850 0.07914 0.08589 Eigenvalues --- 0.08972 0.09459 0.13333 0.15462 0.15512 Eigenvalues --- 0.16138 0.17843 0.31999 0.36029 0.36031 Eigenvalues --- 0.36031 0.36033 0.36055 0.36058 0.36058 Eigenvalues --- 0.36062 0.36368 0.38626 0.39346 0.41098 Eigenvalues --- 0.41455 0.489961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58372 -0.54679 0.17971 0.17969 -0.17722 R5 D17 D35 D20 D36 1 -0.17721 0.14196 -0.14188 0.13444 -0.13442 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06559 0.17971 -0.00306 -0.22364 2 R2 -0.57349 -0.54679 0.00000 0.00623 3 R3 0.00410 -0.00143 -0.02456 0.01567 4 R4 0.00339 -0.00142 0.00000 0.01748 5 R5 -0.06624 -0.17721 0.00000 0.02011 6 R6 -0.00002 0.01961 0.01446 0.02400 7 R7 0.57377 0.58372 0.00000 0.03709 8 R8 -0.00423 -0.00239 0.00000 0.04718 9 R9 -0.00350 0.00095 0.00515 0.05621 10 R10 -0.06628 -0.17722 0.00008 0.05843 11 R11 -0.00349 0.00096 -0.01271 0.05868 12 R12 -0.00422 -0.00239 0.00000 0.06158 13 R13 0.06555 0.17969 0.00148 0.06663 14 R14 -0.00001 0.01960 0.00224 0.07261 15 R15 0.00340 -0.00142 0.00000 0.07475 16 R16 0.00411 -0.00143 0.00000 0.07647 17 A1 0.11030 0.10437 -0.00337 0.07797 18 A2 -0.02419 -0.01753 0.00000 0.07850 19 A3 -0.01505 -0.02308 -0.00052 0.07914 20 A4 0.04001 -0.00209 -0.00132 0.08589 21 A5 0.00913 0.03117 -0.00107 0.08972 22 A6 -0.01407 -0.00404 0.00000 0.09459 23 A7 -0.00034 -0.04371 0.00000 0.13333 24 A8 -0.01274 0.02191 0.00001 0.15462 25 A9 0.01280 0.01941 0.00185 0.15512 26 A10 -0.10804 -0.10689 -0.01179 0.16138 27 A11 0.03346 0.02921 0.00000 0.17843 28 A12 0.02214 0.02745 0.01438 0.31999 29 A13 -0.04126 -0.02372 -0.00044 0.36029 30 A14 -0.01163 0.00086 -0.00003 0.36031 31 A15 0.02031 0.00531 -0.00009 0.36031 32 A16 -0.10811 -0.10695 -0.00021 0.36033 33 A17 -0.01159 0.00091 -0.00071 0.36055 34 A18 -0.04126 -0.02372 -0.00031 0.36058 35 A19 0.02217 0.02745 -0.00022 0.36058 36 A20 0.03345 0.02921 -0.00123 0.36062 37 A21 0.02030 0.00530 0.00000 0.36368 38 A22 -0.00029 -0.04366 -0.00712 0.38626 39 A23 0.01278 0.01940 0.00001 0.39346 40 A24 -0.01275 0.02188 -0.00378 0.41098 41 A25 0.11023 0.10430 0.00000 0.41455 42 A26 0.00918 0.03123 -0.02582 0.48996 43 A27 0.04002 -0.00209 0.000001000.00000 44 A28 -0.01502 -0.02308 0.000001000.00000 45 A29 -0.02420 -0.01752 0.000001000.00000 46 A30 -0.01409 -0.00404 0.000001000.00000 47 D1 0.05823 0.06495 0.000001000.00000 48 D2 0.05775 0.07279 0.000001000.00000 49 D3 0.17017 0.12460 0.000001000.00000 50 D4 0.16969 0.13244 0.000001000.00000 51 D5 -0.01446 -0.02859 0.000001000.00000 52 D6 -0.01495 -0.02075 0.000001000.00000 53 D7 -0.00001 -0.00002 0.000001000.00000 54 D8 -0.00600 0.00029 0.000001000.00000 55 D9 -0.00163 -0.00122 0.000001000.00000 56 D10 0.00158 0.00118 0.000001000.00000 57 D11 -0.00441 0.00149 0.000001000.00000 58 D12 -0.00003 -0.00002 0.000001000.00000 59 D13 0.00596 -0.00031 0.000001000.00000 60 D14 -0.00003 -0.00001 0.000001000.00000 61 D15 0.00434 -0.00151 0.000001000.00000 62 D16 0.06226 0.05199 0.000001000.00000 63 D17 0.17290 0.14196 0.000001000.00000 64 D18 -0.01118 -0.00531 0.000001000.00000 65 D19 0.05923 0.04448 0.000001000.00000 66 D20 0.16986 0.13444 0.000001000.00000 67 D21 -0.01422 -0.01283 0.000001000.00000 68 D22 0.00001 0.00002 0.000001000.00000 69 D23 -0.00539 0.00231 0.000001000.00000 70 D24 -0.00035 0.00081 0.000001000.00000 71 D25 0.00039 -0.00077 0.000001000.00000 72 D26 -0.00502 0.00152 0.000001000.00000 73 D27 0.00003 0.00002 0.000001000.00000 74 D28 0.00544 -0.00227 0.000001000.00000 75 D29 0.00003 0.00001 0.000001000.00000 76 D30 0.00508 -0.00148 0.000001000.00000 77 D31 -0.06212 -0.05188 0.000001000.00000 78 D32 -0.05916 -0.04443 0.000001000.00000 79 D33 0.01132 0.00539 0.000001000.00000 80 D34 0.01427 0.01285 0.000001000.00000 81 D35 -0.17279 -0.14188 0.000001000.00000 82 D36 -0.16983 -0.13442 0.000001000.00000 83 D37 -0.05838 -0.06505 0.000001000.00000 84 D38 0.01433 0.02852 0.000001000.00000 85 D39 -0.17028 -0.12467 0.000001000.00000 86 D40 -0.05781 -0.07282 0.000001000.00000 87 D41 0.01489 0.02074 0.000001000.00000 88 D42 -0.16971 -0.13245 0.000001000.00000 RFO step: Lambda0=4.178239745D-05 Lambda=-2.45928509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06659189 RMS(Int)= 0.00236436 Iteration 2 RMS(Cart)= 0.00328503 RMS(Int)= 0.00071079 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00071077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00952 0.00000 -0.00291 -0.00290 2.60446 R2 4.51062 0.00225 0.00000 -0.15156 -0.15146 4.35916 R3 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 R4 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R5 2.59846 -0.00449 0.00000 -0.00280 -0.00281 2.59565 R6 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R7 4.57459 -0.00042 0.00000 -0.16701 -0.16711 4.40748 R8 2.03010 -0.00082 0.00000 -0.00277 -0.00277 2.02733 R9 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R10 2.59847 -0.00450 0.00000 -0.00280 -0.00281 2.59566 R11 2.03173 -0.00019 0.00000 -0.00129 -0.00129 2.03044 R12 2.03009 -0.00082 0.00000 -0.00276 -0.00276 2.02733 R13 2.60735 -0.00952 0.00000 -0.00291 -0.00290 2.60445 R14 2.03294 -0.00165 0.00000 0.00082 0.00082 2.03376 R15 2.02932 -0.00025 0.00000 0.00002 0.00002 2.02933 R16 2.02752 -0.00082 0.00000 -0.00140 -0.00140 2.02612 A1 1.62146 0.00645 0.00000 0.05900 0.05891 1.68037 A2 2.11431 -0.00080 0.00000 -0.00071 -0.00144 2.11287 A3 2.08559 0.00015 0.00000 -0.00078 0.00004 2.08563 A4 1.68089 0.00276 0.00000 0.00448 0.00429 1.68518 A5 1.70151 -0.00862 0.00000 -0.04963 -0.04968 1.65182 A6 2.03515 0.00036 0.00000 -0.00375 -0.00399 2.03116 A7 2.13033 0.00512 0.00000 -0.00651 -0.00705 2.12328 A8 2.06207 -0.00324 0.00000 -0.00181 -0.00230 2.05977 A9 2.06393 -0.00304 0.00000 -0.00413 -0.00460 2.05932 A10 1.60934 0.00686 0.00000 0.06211 0.06205 1.67139 A11 2.11331 -0.00098 0.00000 -0.00015 0.00017 2.11348 A12 2.08513 -0.00024 0.00000 0.00226 0.00355 2.08868 A13 1.76121 -0.00057 0.00000 -0.03449 -0.03479 1.72642 A14 1.75932 -0.01103 0.00000 -0.08565 -0.08589 1.67343 A15 1.98794 0.00313 0.00000 0.02253 0.01967 2.00760 A16 1.60933 0.00686 0.00000 0.06213 0.06207 1.67140 A17 1.75934 -0.01103 0.00000 -0.08567 -0.08591 1.67343 A18 1.76120 -0.00057 0.00000 -0.03449 -0.03479 1.72641 A19 2.08511 -0.00024 0.00000 0.00226 0.00356 2.08867 A20 2.11331 -0.00098 0.00000 -0.00015 0.00017 2.11349 A21 1.98795 0.00313 0.00000 0.02252 0.01966 2.00760 A22 2.13032 0.00512 0.00000 -0.00651 -0.00705 2.12327 A23 2.06392 -0.00304 0.00000 -0.00412 -0.00460 2.05932 A24 2.06208 -0.00324 0.00000 -0.00182 -0.00231 2.05978 A25 1.62151 0.00644 0.00000 0.05897 0.05889 1.68039 A26 1.70148 -0.00862 0.00000 -0.04961 -0.04967 1.65181 A27 1.68088 0.00276 0.00000 0.00449 0.00430 1.68518 A28 2.08560 0.00015 0.00000 -0.00078 0.00003 2.08563 A29 2.11431 -0.00080 0.00000 -0.00071 -0.00143 2.11288 A30 2.03514 0.00036 0.00000 -0.00374 -0.00398 2.03115 D1 1.49341 -0.01270 0.00000 -0.11019 -0.11025 1.38317 D2 -1.39680 -0.00687 0.00000 -0.05240 -0.05242 -1.44922 D3 -3.05913 -0.00557 0.00000 -0.06842 -0.06843 -3.12756 D4 0.33384 0.00026 0.00000 -0.01063 -0.01060 0.32323 D5 -0.25697 -0.00650 0.00000 -0.08700 -0.08709 -0.34406 D6 3.13600 -0.00066 0.00000 -0.02921 -0.02926 3.10674 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.09887 -0.00015 0.00000 -0.00321 -0.00234 -2.10121 D9 2.12540 0.00058 0.00000 0.00938 0.01004 2.13544 D10 -2.12532 -0.00058 0.00000 -0.00938 -0.01005 -2.13537 D11 2.05896 -0.00073 0.00000 -0.01259 -0.01239 2.04657 D12 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D13 2.09893 0.00015 0.00000 0.00321 0.00235 2.10128 D14 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D15 -2.05889 0.00073 0.00000 0.01259 0.01239 -2.04649 D16 -1.48676 0.01243 0.00000 0.10847 0.10849 -1.37827 D17 2.97872 0.00897 0.00000 0.11009 0.11015 3.08888 D18 0.32353 0.00362 0.00000 0.04602 0.04594 0.36947 D19 1.40321 0.00656 0.00000 0.05094 0.05099 1.45419 D20 -0.41450 0.00310 0.00000 0.05256 0.05265 -0.36185 D21 -3.06969 -0.00225 0.00000 -0.01151 -0.01156 -3.08125 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.10431 -0.00031 0.00000 0.00402 0.00237 2.10668 D24 -2.13364 -0.00062 0.00000 -0.00975 -0.00905 -2.14270 D25 2.13369 0.00062 0.00000 0.00975 0.00905 2.14274 D26 -2.04521 0.00031 0.00000 0.01377 0.01141 -2.03379 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D28 -2.10428 0.00031 0.00000 -0.00401 -0.00236 -2.10664 D29 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D30 2.04524 -0.00031 0.00000 -0.01377 -0.01141 2.03383 D31 1.48669 -0.01243 0.00000 -0.10845 -0.10847 1.37822 D32 -1.40326 -0.00656 0.00000 -0.05092 -0.05097 -1.45423 D33 -0.32361 -0.00362 0.00000 -0.04600 -0.04591 -0.36952 D34 3.06962 0.00225 0.00000 0.01153 0.01159 3.08121 D35 -2.97881 -0.00896 0.00000 -0.11006 -0.11012 -3.08893 D36 0.41443 -0.00310 0.00000 -0.05254 -0.05263 0.36180 D37 -1.49344 0.01271 0.00000 0.11020 0.11026 -1.38318 D38 0.25694 0.00650 0.00000 0.08702 0.08711 0.34404 D39 3.05908 0.00557 0.00000 0.06844 0.06845 3.12754 D40 1.39677 0.00687 0.00000 0.05242 0.05244 1.44920 D41 -3.13604 0.00067 0.00000 0.02923 0.02928 -3.10676 D42 -0.33390 -0.00026 0.00000 0.01065 0.01063 -0.32327 Item Value Threshold Converged? Maximum Force 0.012706 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.196839 0.001800 NO RMS Displacement 0.066645 0.001200 NO Predicted change in Energy=-1.332655D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950421 -2.243061 -1.412104 2 6 0 0.523841 -0.970609 -1.725765 3 6 0 0.775538 0.098009 -0.900316 4 6 0 -0.928316 -0.374503 0.620676 5 6 0 -1.381538 -1.499035 -0.024842 6 6 0 -0.734713 -2.710393 0.092253 7 1 0 0.759759 -3.068195 -2.069649 8 1 0 -0.248748 -0.864912 -2.467505 9 1 0 -2.067551 -1.369352 -0.843874 10 1 0 -0.069630 -2.876962 0.918771 11 1 0 -1.104136 -3.585137 -0.405658 12 1 0 1.742485 -2.374451 -0.698953 13 1 0 0.481462 1.092260 -1.175857 14 1 0 1.577781 0.042309 -0.187731 15 1 0 -0.286911 -0.474789 1.476839 16 1 0 -1.465345 0.552369 0.561990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378219 0.000000 3 C 2.402732 1.373558 0.000000 4 C 3.339664 2.823099 2.332339 0.000000 5 C 2.813558 2.608226 2.823116 1.373563 0.000000 6 C 2.306766 2.813538 3.339637 2.402726 1.378217 7 H 1.072177 2.138639 3.375268 4.164543 3.350918 8 H 2.109780 1.076218 2.105341 3.199871 2.766212 9 H 3.192868 2.766232 3.199920 2.105347 1.076217 10 H 2.622082 3.313602 3.588014 2.662424 2.123722 11 H 2.652415 3.350932 4.164543 3.375269 2.138643 12 H 1.073877 2.123724 2.662441 3.588090 3.313654 13 H 3.376404 2.135328 1.072818 2.714111 3.392700 14 H 2.667505 2.121871 1.074464 2.666041 3.340635 15 H 3.606074 3.340633 2.666039 1.074464 2.121870 16 H 4.188962 3.392661 2.714100 1.072817 2.135334 6 7 8 9 10 6 C 0.000000 7 H 2.652412 0.000000 8 H 3.192855 2.455571 0.000000 9 H 2.109782 3.518846 2.489715 0.000000 10 H 1.073878 3.107267 3.943005 3.061289 0.000000 11 H 1.072178 2.551509 3.518880 2.455586 1.823685 12 H 2.622094 1.823688 3.061289 3.943044 2.480586 13 H 4.188956 4.264469 2.456030 3.559103 4.521714 14 H 3.606021 3.726393 3.058860 3.963805 3.529936 15 H 2.667495 4.516508 3.963773 3.058860 2.475700 16 H 3.376402 4.998509 3.559021 2.456036 3.719627 11 12 13 14 15 11 H 0.000000 12 H 3.107255 0.000000 13 H 4.998536 3.719637 0.000000 14 H 4.516473 2.475722 1.811272 0.000000 15 H 3.726381 3.530047 3.175348 2.552501 0.000000 16 H 4.264477 4.521772 2.664892 3.175352 1.811273 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 1.153421 1.202007 -0.198506 2 6 0 1.304105 -0.000790 0.457283 3 6 0 1.166138 -1.200690 -0.196833 4 6 0 -1.166200 -1.200639 -0.196811 5 6 0 -1.304121 -0.000715 0.457280 6 6 0 -1.153345 1.202052 -0.198540 7 1 0 1.275801 2.133168 0.318723 8 1 0 1.244838 -0.001581 1.531867 9 1 0 -1.244877 -0.001484 1.531865 10 1 0 -1.240232 1.235500 -1.268374 11 1 0 -1.275708 2.133240 0.318645 12 1 0 1.240354 1.235488 -1.268335 13 1 0 1.332406 -2.130919 0.311074 14 1 0 1.276209 -1.239972 -1.264922 15 1 0 -1.276291 -1.239934 -1.264897 16 1 0 -1.332487 -2.130852 0.311116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018296 3.6038156 2.3448697 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 227.2138522719 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.590428122 A.U. after 13 cycles Convg = 0.2765D-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 -0.014318464 0.000721320 0.005006054 2 6 0.019058791 0.000101498 -0.002944072 3 6 -0.007768474 -0.000120431 0.002188766 4 6 0.002643583 0.002763913 -0.007108547 5 6 -0.004116076 -0.006320852 0.017746990 6 6 0.005519310 0.006218585 -0.012702842 7 1 0.000309959 0.000259811 -0.000299936 8 1 0.005058501 0.000970193 -0.003581953 9 1 -0.004040510 -0.001553398 0.004540534 10 1 -0.000639827 -0.000941386 0.000127035 11 1 -0.000383321 0.000068413 0.000318470 12 1 0.000442388 -0.000641481 -0.000839058 13 1 -0.003104998 -0.000763449 0.000667735 14 1 -0.001164839 -0.000939172 0.001129788 15 1 0.001433971 -0.000217876 -0.001189669 16 1 0.001070004 0.000394312 -0.003059297 ------------------------------------------------------------------- Cartesian Forces: Max 0.019058791 RMS 0.005487455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008561028 RMS 0.003109585 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 --- -0.22322 0.00613 0.01542 0.01660 0.02039 Eigenvalues --- 0.02429 0.03864 0.04971 0.05486 0.05856 Eigenvalues --- 0.06155 0.06232 0.06683 0.07029 0.07249 Eigenvalues --- 0.07816 0.07946 0.07951 0.07956 0.08893 Eigenvalues --- 0.09023 0.09248 0.14088 0.15230 0.15266 Eigenvalues --- 0.16113 0.18236 0.31805 0.36029 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36063 0.36368 0.38588 0.39322 0.41084 Eigenvalues --- 0.41442 0.488961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58795 -0.54965 0.17925 0.17923 -0.17676 R5 D17 D35 D20 D36 1 -0.17674 0.13942 -0.13934 0.13318 -0.13316 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06574 0.17925 -0.00136 -0.22322 2 R2 -0.57472 -0.54965 0.00000 0.00613 3 R3 0.00417 -0.00142 -0.01829 0.01542 4 R4 0.00345 -0.00143 0.00000 0.01660 5 R5 -0.06569 -0.17674 0.00000 0.02039 6 R6 -0.00001 0.01961 0.00948 0.02429 7 R7 0.57476 0.58795 0.00000 0.03864 8 R8 -0.00417 -0.00236 0.00000 0.04971 9 R9 -0.00345 0.00096 -0.00173 0.05486 10 R10 -0.06573 -0.17676 0.00000 0.05856 11 R11 -0.00345 0.00096 -0.00786 0.06155 12 R12 -0.00416 -0.00236 0.00001 0.06232 13 R13 0.06569 0.17923 -0.00069 0.06683 14 R14 0.00001 0.01960 0.00134 0.07029 15 R15 0.00346 -0.00143 0.00000 0.07249 16 R16 0.00418 -0.00142 0.00000 0.07816 17 A1 0.10858 0.10373 0.00028 0.07946 18 A2 -0.02843 -0.02032 0.00022 0.07951 19 A3 -0.01456 -0.02259 0.00000 0.07956 20 A4 0.04174 -0.00086 0.00054 0.08893 21 A5 0.01006 0.03067 0.00000 0.09023 22 A6 -0.01354 -0.00416 -0.00084 0.09248 23 A7 -0.00007 -0.04237 0.00000 0.14088 24 A8 -0.01219 0.02106 0.00001 0.15230 25 A9 0.01226 0.01849 0.00108 0.15266 26 A10 -0.10837 -0.10181 -0.00718 0.16113 27 A11 0.03268 0.02717 0.00000 0.18236 28 A12 0.01722 0.02304 0.00997 0.31805 29 A13 -0.04164 -0.02665 -0.00006 0.36029 30 A14 -0.01009 0.00077 -0.00002 0.36031 31 A15 0.01616 0.00288 -0.00001 0.36031 32 A16 -0.10845 -0.10187 -0.00020 0.36033 33 A17 -0.01005 0.00082 0.00009 0.36056 34 A18 -0.04163 -0.02664 -0.00003 0.36058 35 A19 0.01725 0.02305 0.00004 0.36058 36 A20 0.03267 0.02717 -0.00018 0.36063 37 A21 0.01615 0.00287 0.00000 0.36368 38 A22 -0.00002 -0.04231 -0.00572 0.38588 39 A23 0.01224 0.01848 0.00001 0.39322 40 A24 -0.01221 0.02103 -0.00075 0.41084 41 A25 0.10850 0.10366 0.00001 0.41442 42 A26 0.01011 0.03073 -0.01308 0.48896 43 A27 0.04175 -0.00085 0.000001000.00000 44 A28 -0.01453 -0.02260 0.000001000.00000 45 A29 -0.02845 -0.02031 0.000001000.00000 46 A30 -0.01355 -0.00416 0.000001000.00000 47 D1 0.05931 0.06430 0.000001000.00000 48 D2 0.05726 0.07098 0.000001000.00000 49 D3 0.17151 0.12459 0.000001000.00000 50 D4 0.16946 0.13127 0.000001000.00000 51 D5 -0.01358 -0.02815 0.000001000.00000 52 D6 -0.01562 -0.02147 0.000001000.00000 53 D7 -0.00001 -0.00001 0.000001000.00000 54 D8 -0.00420 0.00117 0.000001000.00000 55 D9 0.00158 0.00028 0.000001000.00000 56 D10 -0.00162 -0.00031 0.000001000.00000 57 D11 -0.00581 0.00087 0.000001000.00000 58 D12 -0.00003 -0.00002 0.000001000.00000 59 D13 0.00415 -0.00119 0.000001000.00000 60 D14 -0.00004 -0.00001 0.000001000.00000 61 D15 0.00574 -0.00090 0.000001000.00000 62 D16 0.05962 0.04863 0.000001000.00000 63 D17 0.17118 0.13942 0.000001000.00000 64 D18 -0.01333 -0.00652 0.000001000.00000 65 D19 0.05752 0.04239 0.000001000.00000 66 D20 0.16907 0.13318 0.000001000.00000 67 D21 -0.01544 -0.01276 0.000001000.00000 68 D22 0.00001 0.00001 0.000001000.00000 69 D23 -0.00367 0.00538 0.000001000.00000 70 D24 0.00264 0.00337 0.000001000.00000 71 D25 -0.00260 -0.00334 0.000001000.00000 72 D26 -0.00628 0.00203 0.000001000.00000 73 D27 0.00003 0.00002 0.000001000.00000 74 D28 0.00371 -0.00536 0.000001000.00000 75 D29 0.00003 0.00002 0.000001000.00000 76 D30 0.00634 -0.00200 0.000001000.00000 77 D31 -0.05948 -0.04852 0.000001000.00000 78 D32 -0.05745 -0.04234 0.000001000.00000 79 D33 0.01347 0.00660 0.000001000.00000 80 D34 0.01549 0.01279 0.000001000.00000 81 D35 -0.17107 -0.13934 0.000001000.00000 82 D36 -0.16904 -0.13316 0.000001000.00000 83 D37 -0.05945 -0.06440 0.000001000.00000 84 D38 0.01344 0.02807 0.000001000.00000 85 D39 -0.17162 -0.12466 0.000001000.00000 86 D40 -0.05733 -0.07102 0.000001000.00000 87 D41 0.01557 0.02146 0.000001000.00000 88 D42 -0.16949 -0.13127 0.000001000.00000 RFO step: Lambda0=8.346476977D-06 Lambda=-1.51340860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06230546 RMS(Int)= 0.00213333 Iteration 2 RMS(Cart)= 0.00311068 RMS(Int)= 0.00050754 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00050752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 -0.00370 0.00000 0.00290 0.00291 2.60736 R2 4.35916 -0.00060 0.00000 -0.16901 -0.16899 4.19017 R3 2.02612 -0.00007 0.00000 0.00040 0.00040 2.02652 R4 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R5 2.59565 -0.00137 0.00000 0.00242 0.00241 2.59806 R6 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R7 4.40748 -0.00143 0.00000 -0.17775 -0.17777 4.22971 R8 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R9 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R10 2.59566 -0.00138 0.00000 0.00241 0.00241 2.59806 R11 2.03044 -0.00007 0.00000 -0.00087 -0.00087 2.02957 R12 2.02733 -0.00003 0.00000 -0.00053 -0.00053 2.02680 R13 2.60445 -0.00370 0.00000 0.00290 0.00291 2.60736 R14 2.03376 -0.00107 0.00000 0.00109 0.00109 2.03485 R15 2.02933 -0.00015 0.00000 -0.00003 -0.00003 2.02931 R16 2.02612 -0.00007 0.00000 0.00039 0.00039 2.02652 A1 1.68037 0.00417 0.00000 0.05777 0.05705 1.73742 A2 2.11287 -0.00085 0.00000 -0.00440 -0.00593 2.10694 A3 2.08563 0.00017 0.00000 -0.00244 -0.00191 2.08372 A4 1.68518 0.00293 0.00000 0.02364 0.02375 1.70893 A5 1.65182 -0.00539 0.00000 -0.04198 -0.04174 1.61009 A6 2.03116 0.00002 0.00000 -0.00773 -0.00768 2.02348 A7 2.12328 0.00345 0.00000 -0.00362 -0.00410 2.11918 A8 2.05977 -0.00235 0.00000 -0.00447 -0.00463 2.05515 A9 2.05932 -0.00192 0.00000 -0.00294 -0.00313 2.05619 A10 1.67139 0.00423 0.00000 0.05962 0.05891 1.73030 A11 2.11348 -0.00081 0.00000 -0.00319 -0.00345 2.11003 A12 2.08868 -0.00004 0.00000 -0.00051 0.00070 2.08938 A13 1.72642 0.00104 0.00000 -0.00673 -0.00664 1.71978 A14 1.67343 -0.00668 0.00000 -0.06973 -0.06953 1.60390 A15 2.00760 0.00129 0.00000 0.00890 0.00799 2.01559 A16 1.67140 0.00424 0.00000 0.05963 0.05892 1.73032 A17 1.67343 -0.00668 0.00000 -0.06974 -0.06954 1.60389 A18 1.72641 0.00104 0.00000 -0.00672 -0.00663 1.71978 A19 2.08867 -0.00004 0.00000 -0.00051 0.00070 2.08937 A20 2.11349 -0.00081 0.00000 -0.00319 -0.00345 2.11004 A21 2.00760 0.00129 0.00000 0.00889 0.00799 2.01559 A22 2.12327 0.00345 0.00000 -0.00361 -0.00410 2.11917 A23 2.05932 -0.00192 0.00000 -0.00294 -0.00313 2.05620 A24 2.05978 -0.00235 0.00000 -0.00448 -0.00463 2.05515 A25 1.68039 0.00417 0.00000 0.05776 0.05704 1.73743 A26 1.65181 -0.00539 0.00000 -0.04197 -0.04173 1.61008 A27 1.68518 0.00293 0.00000 0.02365 0.02376 1.70894 A28 2.08563 0.00017 0.00000 -0.00244 -0.00191 2.08371 A29 2.11288 -0.00085 0.00000 -0.00440 -0.00593 2.10695 A30 2.03115 0.00002 0.00000 -0.00773 -0.00768 2.02348 D1 1.38317 -0.00856 0.00000 -0.10799 -0.10816 1.27501 D2 -1.44922 -0.00516 0.00000 -0.06681 -0.06686 -1.51608 D3 -3.12756 -0.00262 0.00000 -0.04406 -0.04435 3.11127 D4 0.32323 0.00078 0.00000 -0.00288 -0.00306 0.32018 D5 -0.34406 -0.00477 0.00000 -0.09263 -0.09263 -0.43669 D6 3.10674 -0.00137 0.00000 -0.05145 -0.05134 3.05540 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -2.10121 0.00011 0.00000 0.00067 0.00152 -2.09970 D9 2.13544 0.00058 0.00000 0.01215 0.01340 2.14885 D10 -2.13537 -0.00058 0.00000 -0.01216 -0.01342 -2.14878 D11 2.04657 -0.00047 0.00000 -0.01149 -0.01189 2.03468 D12 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D13 2.10128 -0.00011 0.00000 -0.00067 -0.00152 2.09976 D14 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D15 -2.04649 0.00047 0.00000 0.01148 0.01189 -2.03461 D16 -1.37827 0.00850 0.00000 0.10689 0.10705 -1.27122 D17 3.08888 0.00472 0.00000 0.07718 0.07737 -3.11694 D18 0.36947 0.00321 0.00000 0.06087 0.06089 0.43036 D19 1.45419 0.00503 0.00000 0.06547 0.06548 1.51967 D20 -0.36185 0.00126 0.00000 0.03575 0.03580 -0.32605 D21 -3.08125 -0.00026 0.00000 0.01944 0.01931 -3.06194 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.10668 -0.00047 0.00000 -0.00226 -0.00344 2.10324 D24 -2.14270 -0.00046 0.00000 -0.01021 -0.01052 -2.15321 D25 2.14274 0.00046 0.00000 0.01021 0.01051 2.15325 D26 -2.03379 -0.00001 0.00000 0.00795 0.00708 -2.02672 D27 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D28 -2.10664 0.00047 0.00000 0.00226 0.00344 -2.10320 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.03383 0.00001 0.00000 -0.00795 -0.00708 2.02675 D31 1.37822 -0.00850 0.00000 -0.10688 -0.10704 1.27118 D32 -1.45423 -0.00503 0.00000 -0.06546 -0.06547 -1.51971 D33 -0.36952 -0.00321 0.00000 -0.06085 -0.06087 -0.43039 D34 3.08121 0.00026 0.00000 -0.01942 -0.01930 3.06191 D35 -3.08893 -0.00472 0.00000 -0.07716 -0.07735 3.11691 D36 0.36180 -0.00125 0.00000 -0.03574 -0.03578 0.32602 D37 -1.38318 0.00856 0.00000 0.10799 0.10816 -1.27502 D38 0.34404 0.00477 0.00000 0.09263 0.09264 0.43668 D39 3.12754 0.00262 0.00000 0.04407 0.04436 -3.11129 D40 1.44920 0.00517 0.00000 0.06682 0.06687 1.51607 D41 -3.10676 0.00137 0.00000 0.05146 0.05135 -3.05541 D42 -0.32327 -0.00078 0.00000 0.00290 0.00307 -0.32020 Item Value Threshold Converged? Maximum Force 0.008561 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.187415 0.001800 NO RMS Displacement 0.062159 0.001200 NO Predicted change in Energy=-8.348223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913796 -2.251219 -1.387098 2 6 0 0.557637 -0.965077 -1.737408 3 6 0 0.737731 0.089021 -0.873341 4 6 0 -0.897400 -0.364441 0.586304 5 6 0 -1.396541 -1.507040 0.007080 6 6 0 -0.706013 -2.700442 0.058937 7 1 0 0.742879 -3.069261 -2.059114 8 1 0 -0.149572 -0.841628 -2.539967 9 1 0 -2.150159 -1.396486 -0.754053 10 1 0 -0.005820 -2.869946 0.855291 11 1 0 -1.092651 -3.578339 -0.420457 12 1 0 1.675615 -2.403667 -0.645769 13 1 0 0.437191 1.081917 -1.145683 14 1 0 1.487660 0.027029 -0.107021 15 1 0 -0.199400 -0.440814 1.398982 16 1 0 -1.430553 0.563942 0.521590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379756 0.000000 3 C 2.402430 1.374835 0.000000 4 C 3.276382 2.806695 2.238268 0.000000 5 C 2.799141 2.675028 2.806719 1.374836 0.000000 6 C 2.217341 2.799135 3.276376 2.402424 1.379756 7 H 1.072386 2.136680 3.373549 4.123689 3.359585 8 H 2.108745 1.076794 2.105008 3.249696 2.912929 9 H 3.243322 2.912948 3.249749 2.105013 1.076794 10 H 2.501365 3.266205 3.506640 2.672980 2.123930 11 H 2.592581 3.359606 4.123704 3.373549 2.136684 12 H 1.073862 2.123934 2.672997 3.506687 3.266236 13 H 3.375681 2.134204 1.072537 2.621615 3.375520 14 H 2.675506 2.123059 1.074003 2.514450 3.268792 15 H 3.504142 3.268776 2.514436 1.074003 2.123058 16 H 4.130883 3.375481 2.621610 1.072537 2.134208 6 7 8 9 10 6 C 0.000000 7 H 2.592577 0.000000 8 H 3.243319 2.447456 0.000000 9 H 2.108747 3.587623 2.738559 0.000000 10 H 1.073862 3.015632 3.957589 3.059291 0.000000 11 H 1.072386 2.512674 3.587661 2.447467 1.819492 12 H 2.501367 1.819494 3.059292 3.957612 2.301699 13 H 4.130891 4.261464 2.447109 3.604197 4.451671 14 H 3.504117 3.735288 3.058483 3.959643 3.398380 15 H 2.675498 4.444666 3.959603 3.058485 2.496748 16 H 3.375678 4.958226 3.604118 2.447115 3.732667 11 12 13 14 15 11 H 0.000000 12 H 3.015612 0.000000 13 H 4.958261 3.732681 0.000000 14 H 4.444651 2.496770 1.815239 0.000000 15 H 3.735280 3.398452 3.033031 2.309349 0.000000 16 H 4.261469 4.451709 2.556672 3.033051 1.815238 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 1.108662 1.201900 -0.191969 2 6 0 1.337508 -0.000941 0.444057 3 6 0 1.119148 -1.200507 -0.191184 4 6 0 -1.119120 -1.200529 -0.191163 5 6 0 -1.337520 -0.000955 0.444053 6 6 0 -1.108679 1.201873 -0.191999 7 1 0 1.256308 2.130773 0.323209 8 1 0 1.369261 -0.000906 1.520383 9 1 0 -1.369298 -0.000897 1.520378 10 1 0 -1.150843 1.247470 -1.264064 11 1 0 -1.256366 2.130761 0.323140 12 1 0 1.150857 1.247535 -1.264031 13 1 0 1.278367 -2.130632 0.318572 14 1 0 1.154687 -1.249232 -1.263493 15 1 0 -1.154662 -1.249275 -1.263471 16 1 0 -1.278305 -2.130650 0.318611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5186301 3.7131438 2.3844508 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 228.5008687503 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.598447930 A.U. after 12 cycles Convg = 0.5332D-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 -0.010920266 -0.001021675 0.004596689 2 6 0.011712272 0.001363784 -0.000746670 3 6 -0.006660213 -0.000986828 0.001298349 4 6 0.001977682 0.001408484 -0.006412014 5 6 -0.001902420 -0.002410391 0.011407817 6 6 0.005416887 0.003508057 -0.009986934 7 1 0.001164685 0.000283954 -0.000903021 8 1 0.004001480 0.000752588 -0.002093064 9 1 -0.002486198 -0.001046576 0.003698574 10 1 -0.001707674 -0.001036690 0.001110660 11 1 -0.001022852 -0.000322306 0.001049238 12 1 0.001480105 -0.000152401 -0.001735002 13 1 -0.000313414 -0.000048505 -0.000555314 14 1 0.000910839 0.000190204 -0.001090475 15 1 -0.001156422 -0.000382931 0.000754997 16 1 -0.000494494 -0.000098766 -0.000393830 ------------------------------------------------------------------- Cartesian Forces: Max 0.011712272 RMS 0.003867054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004978010 RMS 0.001814759 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 --- -0.22287 0.00608 0.01561 0.01665 0.02059 Eigenvalues --- 0.02451 0.03985 0.05164 0.05307 0.05967 Eigenvalues --- 0.06279 0.06469 0.06687 0.06748 0.06903 Eigenvalues --- 0.07989 0.08073 0.08114 0.08147 0.08709 Eigenvalues --- 0.09264 0.09543 0.14893 0.15052 0.15068 Eigenvalues --- 0.16190 0.18673 0.31618 0.36029 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38555 0.39287 0.41049 Eigenvalues --- 0.41455 0.488641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.58404 -0.56022 0.17878 0.17876 -0.17596 R5 D17 D35 D20 D36 1 -0.17594 0.13995 -0.13988 0.13309 -0.13307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06562 0.17878 0.00159 -0.22287 2 R2 -0.57528 -0.56022 0.00000 0.00608 3 R3 0.00422 -0.00142 0.00000 0.01561 4 R4 0.00349 -0.00143 -0.01046 0.01665 5 R5 -0.06510 -0.17594 0.00000 0.02059 6 R6 0.00000 0.01970 0.00537 0.02451 7 R7 0.57757 0.58404 0.00000 0.03985 8 R8 -0.00413 -0.00239 0.00000 0.05164 9 R9 -0.00342 0.00093 -0.00045 0.05307 10 R10 -0.06515 -0.17596 0.00000 0.05967 11 R11 -0.00341 0.00094 0.00000 0.06279 12 R12 -0.00412 -0.00239 -0.00162 0.06469 13 R13 0.06558 0.17876 0.00020 0.06687 14 R14 0.00001 0.01969 0.00108 0.06748 15 R15 0.00350 -0.00143 0.00000 0.06903 16 R16 0.00423 -0.00142 0.00000 0.07989 17 A1 0.10707 0.10536 -0.00009 0.08073 18 A2 -0.03480 -0.02490 0.00000 0.08114 19 A3 -0.01545 -0.02334 -0.00009 0.08147 20 A4 0.04358 0.00126 0.00000 0.08709 21 A5 0.01088 0.02845 0.00023 0.09264 22 A6 -0.01422 -0.00573 0.00008 0.09543 23 A7 0.00016 -0.04101 0.00000 0.14893 24 A8 -0.01130 0.02038 0.00000 0.15052 25 A9 0.01150 0.01710 0.00045 0.15068 26 A10 -0.10912 -0.09498 -0.00492 0.16190 27 A11 0.03510 0.02765 0.00000 0.18673 28 A12 0.01445 0.02096 0.00643 0.31618 29 A13 -0.04235 -0.03043 -0.00011 0.36029 30 A14 -0.00821 -0.00206 -0.00001 0.36031 31 A15 0.01399 0.00228 -0.00003 0.36031 32 A16 -0.10920 -0.09505 -0.00009 0.36033 33 A17 -0.00817 -0.00201 0.00020 0.36056 34 A18 -0.04233 -0.03042 0.00004 0.36058 35 A19 0.01449 0.02097 0.00009 0.36058 36 A20 0.03509 0.02765 0.00025 0.36064 37 A21 0.01398 0.00227 0.00000 0.36368 38 A22 0.00022 -0.04096 -0.00410 0.38555 39 A23 0.01148 0.01709 0.00001 0.39287 40 A24 -0.01132 0.02035 0.00121 0.41049 41 A25 0.10699 0.10528 0.00001 0.41455 42 A26 0.01093 0.02851 -0.00778 0.48864 43 A27 0.04359 0.00127 0.000001000.00000 44 A28 -0.01542 -0.02334 0.000001000.00000 45 A29 -0.03481 -0.02489 0.000001000.00000 46 A30 -0.01423 -0.00573 0.000001000.00000 47 D1 0.05991 0.05866 0.000001000.00000 48 D2 0.05655 0.06615 0.000001000.00000 49 D3 0.17181 0.12152 0.000001000.00000 50 D4 0.16845 0.12900 0.000001000.00000 51 D5 -0.01247 -0.03137 0.000001000.00000 52 D6 -0.01584 -0.02389 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00198 0.00254 0.000001000.00000 55 D9 0.00562 0.00323 0.000001000.00000 56 D10 -0.00566 -0.00325 0.000001000.00000 57 D11 -0.00763 -0.00070 0.000001000.00000 58 D12 -0.00003 -0.00002 0.000001000.00000 59 D13 0.00194 -0.00256 0.000001000.00000 60 D14 -0.00004 -0.00001 0.000001000.00000 61 D15 0.00756 0.00068 0.000001000.00000 62 D16 0.05603 0.04897 0.000001000.00000 63 D17 0.16840 0.13995 0.000001000.00000 64 D18 -0.01531 -0.00516 0.000001000.00000 65 D19 0.05500 0.04210 0.000001000.00000 66 D20 0.16737 0.13309 0.000001000.00000 67 D21 -0.01634 -0.01203 0.000001000.00000 68 D22 0.00000 0.00001 0.000001000.00000 69 D23 -0.00143 0.00835 0.000001000.00000 70 D24 0.00661 0.00693 0.000001000.00000 71 D25 -0.00658 -0.00690 0.000001000.00000 72 D26 -0.00801 0.00144 0.000001000.00000 73 D27 0.00003 0.00002 0.000001000.00000 74 D28 0.00147 -0.00833 0.000001000.00000 75 D29 0.00004 0.00002 0.000001000.00000 76 D30 0.00808 -0.00140 0.000001000.00000 77 D31 -0.05589 -0.04886 0.000001000.00000 78 D32 -0.05494 -0.04206 0.000001000.00000 79 D33 0.01544 0.00524 0.000001000.00000 80 D34 0.01639 0.01205 0.000001000.00000 81 D35 -0.16830 -0.13988 0.000001000.00000 82 D36 -0.16735 -0.13307 0.000001000.00000 83 D37 -0.06005 -0.05876 0.000001000.00000 84 D38 0.01234 0.03130 0.000001000.00000 85 D39 -0.17191 -0.12159 0.000001000.00000 86 D40 -0.05661 -0.06618 0.000001000.00000 87 D41 0.01578 0.02388 0.000001000.00000 88 D42 -0.16847 -0.12901 0.000001000.00000 RFO step: Lambda0=1.138049312D-05 Lambda=-6.22593112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05497861 RMS(Int)= 0.00231537 Iteration 2 RMS(Cart)= 0.00324592 RMS(Int)= 0.00066329 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00066327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00082 0.00000 0.00291 0.00292 2.61028 R2 4.19017 -0.00008 0.00000 -0.16002 -0.15999 4.03017 R3 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 R4 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R5 2.59806 -0.00135 0.00000 0.00652 0.00651 2.60457 R6 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R7 4.22971 0.00196 0.00000 -0.18234 -0.18236 4.04735 R8 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R9 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R10 2.59806 -0.00135 0.00000 0.00652 0.00651 2.60458 R11 2.02957 -0.00015 0.00000 -0.00137 -0.00137 2.02820 R12 2.02680 0.00018 0.00000 0.00060 0.00060 2.02740 R13 2.60736 -0.00082 0.00000 0.00291 0.00292 2.61028 R14 2.03485 -0.00098 0.00000 0.00086 0.00086 2.03570 R15 2.02931 -0.00013 0.00000 -0.00016 -0.00016 2.02914 R16 2.02652 0.00016 0.00000 0.00143 0.00143 2.02794 A1 1.73742 0.00239 0.00000 0.05741 0.05652 1.79394 A2 2.10694 -0.00081 0.00000 -0.00999 -0.01256 2.09438 A3 2.08372 -0.00016 0.00000 -0.00786 -0.00839 2.07533 A4 1.70893 0.00233 0.00000 0.03818 0.03839 1.74732 A5 1.61009 -0.00206 0.00000 -0.01608 -0.01558 1.59451 A6 2.02348 -0.00012 0.00000 -0.01445 -0.01503 2.00845 A7 2.11918 0.00185 0.00000 -0.00910 -0.00964 2.10954 A8 2.05515 -0.00123 0.00000 -0.00142 -0.00144 2.05370 A9 2.05619 -0.00109 0.00000 0.00036 0.00032 2.05651 A10 1.73030 0.00202 0.00000 0.06168 0.06075 1.79105 A11 2.11003 -0.00066 0.00000 -0.00817 -0.00979 2.10024 A12 2.08938 -0.00030 0.00000 -0.00916 -0.00883 2.08054 A13 1.71978 0.00180 0.00000 0.02127 0.02146 1.74125 A14 1.60390 -0.00244 0.00000 -0.03495 -0.03437 1.56953 A15 2.01559 0.00037 0.00000 -0.00277 -0.00291 2.01268 A16 1.73032 0.00202 0.00000 0.06168 0.06075 1.79107 A17 1.60389 -0.00244 0.00000 -0.03495 -0.03437 1.56951 A18 1.71978 0.00180 0.00000 0.02128 0.02147 1.74125 A19 2.08937 -0.00030 0.00000 -0.00916 -0.00883 2.08054 A20 2.11004 -0.00066 0.00000 -0.00817 -0.00979 2.10025 A21 2.01559 0.00037 0.00000 -0.00277 -0.00291 2.01268 A22 2.11917 0.00185 0.00000 -0.00910 -0.00963 2.10953 A23 2.05620 -0.00109 0.00000 0.00036 0.00032 2.05652 A24 2.05515 -0.00123 0.00000 -0.00142 -0.00144 2.05370 A25 1.73743 0.00239 0.00000 0.05741 0.05652 1.79395 A26 1.61008 -0.00206 0.00000 -0.01608 -0.01558 1.59451 A27 1.70894 0.00233 0.00000 0.03817 0.03839 1.74732 A28 2.08371 -0.00016 0.00000 -0.00786 -0.00839 2.07532 A29 2.10695 -0.00081 0.00000 -0.00999 -0.01256 2.09439 A30 2.02348 -0.00012 0.00000 -0.01445 -0.01503 2.00845 D1 1.27501 -0.00480 0.00000 -0.11196 -0.11208 1.16293 D2 -1.51608 -0.00304 0.00000 -0.07948 -0.07946 -1.59554 D3 3.11127 -0.00067 0.00000 -0.03112 -0.03175 3.07952 D4 0.32018 0.00108 0.00000 0.00136 0.00087 0.32105 D5 -0.43669 -0.00375 0.00000 -0.12514 -0.12486 -0.56155 D6 3.05540 -0.00200 0.00000 -0.09266 -0.09224 2.96317 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.09970 0.00027 0.00000 0.00328 0.00393 -2.09577 D9 2.14885 0.00049 0.00000 0.01645 0.01790 2.16674 D10 -2.14878 -0.00049 0.00000 -0.01647 -0.01792 -2.16670 D11 2.03468 -0.00022 0.00000 -0.01317 -0.01398 2.02070 D12 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D13 2.09976 -0.00027 0.00000 -0.00330 -0.00395 2.09581 D14 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D15 -2.03461 0.00022 0.00000 0.01315 0.01396 -2.02065 D16 -1.27122 0.00498 0.00000 0.10958 0.10978 -1.16144 D17 -3.11694 0.00167 0.00000 0.04539 0.04584 -3.07110 D18 0.43036 0.00325 0.00000 0.10314 0.10299 0.53335 D19 1.51967 0.00320 0.00000 0.07674 0.07676 1.59643 D20 -0.32605 -0.00011 0.00000 0.01254 0.01282 -0.31323 D21 -3.06194 0.00147 0.00000 0.07030 0.06997 -2.99197 D22 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D23 2.10324 -0.00054 0.00000 -0.00835 -0.00911 2.09413 D24 -2.15321 -0.00041 0.00000 -0.01523 -0.01644 -2.16965 D25 2.15325 0.00041 0.00000 0.01522 0.01643 2.16968 D26 -2.02672 -0.00013 0.00000 0.00687 0.00732 -2.01940 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -2.10320 0.00054 0.00000 0.00834 0.00911 -2.09409 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.02675 0.00013 0.00000 -0.00688 -0.00733 2.01942 D31 1.27118 -0.00498 0.00000 -0.10958 -0.10977 1.16141 D32 -1.51971 -0.00320 0.00000 -0.07674 -0.07675 -1.59646 D33 -0.43039 -0.00325 0.00000 -0.10312 -0.10298 -0.53337 D34 3.06191 -0.00147 0.00000 -0.07028 -0.06996 2.99195 D35 3.11691 -0.00167 0.00000 -0.04537 -0.04582 3.07109 D36 0.32602 0.00011 0.00000 -0.01253 -0.01280 0.31322 D37 -1.27502 0.00480 0.00000 0.11196 0.11209 -1.16293 D38 0.43668 0.00375 0.00000 0.12514 0.12487 0.56155 D39 -3.11129 0.00067 0.00000 0.03113 0.03176 -3.07952 D40 1.51607 0.00304 0.00000 0.07949 0.07946 1.59554 D41 -3.05541 0.00200 0.00000 0.09267 0.09225 -2.96317 D42 -0.32020 -0.00108 0.00000 -0.00135 -0.00086 -0.32105 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.221310 0.001800 NO RMS Displacement 0.054723 0.001200 NO Predicted change in Energy=-3.852753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877149 -2.257044 -1.365046 2 6 0 0.595143 -0.959807 -1.746672 3 6 0 0.697221 0.079845 -0.847583 4 6 0 -0.867408 -0.354068 0.549134 5 6 0 -1.409450 -1.515748 0.042825 6 6 0 -0.680815 -2.689115 0.025771 7 1 0 0.738316 -3.062971 -2.059912 8 1 0 -0.032460 -0.817758 -2.610616 9 1 0 -2.232422 -1.427901 -0.646713 10 1 0 0.032481 -2.868582 0.808072 11 1 0 -1.094972 -3.571418 -0.423281 12 1 0 1.627639 -2.426222 -0.615955 13 1 0 0.414383 1.074152 -1.134583 14 1 0 1.419186 0.018516 -0.055796 15 1 0 -0.143448 -0.414826 1.339142 16 1 0 -1.416143 0.566497 0.499485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381299 0.000000 3 C 2.400248 1.378281 0.000000 4 C 3.213858 2.788674 2.141766 0.000000 5 C 2.785706 2.744042 2.788693 1.378282 0.000000 6 C 2.132676 2.785700 3.213855 2.400244 1.381300 7 H 1.073141 2.131177 3.368786 4.089454 3.380577 8 H 2.109591 1.077248 2.108652 3.300935 3.069860 9 H 3.297409 3.069877 3.300977 2.108657 1.077248 10 H 2.410371 3.238322 3.446200 2.683213 2.120124 11 H 2.550248 3.380586 4.089463 3.368786 2.131180 12 H 1.073776 2.120128 2.683225 3.446232 3.238343 13 H 3.371072 2.131741 1.072853 2.552980 3.379385 14 H 2.680692 2.120195 1.073276 2.394425 3.219453 15 H 3.427538 3.219436 2.394407 1.073276 2.120195 16 H 4.087547 3.379363 2.552984 1.072853 2.131743 6 7 8 9 10 6 C 0.000000 7 H 2.550250 0.000000 8 H 3.297404 2.436873 0.000000 9 H 2.109592 3.673672 3.011481 0.000000 10 H 1.073776 2.959953 3.987170 3.053154 0.000000 11 H 1.073141 2.509587 3.673691 2.436879 1.811452 12 H 2.410370 1.811452 3.053155 3.987187 2.183590 13 H 4.087549 4.251700 2.440833 3.674760 4.411906 14 H 3.427525 3.738399 3.055116 3.971844 3.317312 15 H 2.680690 4.398153 3.971808 3.055119 2.516725 16 H 3.371071 4.936116 3.674706 2.440841 3.740789 11 12 13 14 15 11 H 0.000000 12 H 2.959934 0.000000 13 H 4.936135 3.740800 0.000000 14 H 4.398143 2.516739 1.813223 0.000000 15 H 3.738396 3.317358 2.940671 2.139033 0.000000 16 H 4.251704 4.411936 2.505737 2.940699 1.813221 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 1.066330 1.200441 -0.183061 2 6 0 1.372016 -0.000864 0.426374 3 6 0 1.070896 -1.199803 -0.183159 4 6 0 -1.070870 -1.199822 -0.183144 5 6 0 -1.372026 -0.000881 0.426369 6 6 0 -1.066347 1.200418 -0.183082 7 1 0 1.254771 2.124830 0.328434 8 1 0 1.505724 0.000256 1.495291 9 1 0 -1.505756 0.000256 1.495283 10 1 0 -1.091794 1.259959 -1.254904 11 1 0 -1.254816 2.124816 0.328385 12 1 0 1.091796 1.260009 -1.254880 13 1 0 1.252891 -2.126868 0.325212 14 1 0 1.069533 -1.256631 -1.254929 15 1 0 -1.069501 -1.256667 -1.254913 16 1 0 -1.252846 -2.126886 0.325238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534816 3.8038661 2.4141233 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 229.6670865530 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602072001 A.U. after 13 cycles Convg = 0.5729D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003822581 -0.002406353 0.001142361 2 6 0.003623486 0.001912341 0.000540723 3 6 -0.002125272 0.000158708 -0.001599761 4 6 -0.001428039 0.000352185 -0.002220805 5 6 -0.000293647 0.000826052 0.004037766 6 6 0.002057623 -0.000775282 -0.004106627 7 1 0.000847804 -0.000073605 -0.000667013 8 1 0.002125097 0.000452076 -0.000219168 9 1 -0.000485363 -0.000271531 0.002111554 10 1 -0.001429496 -0.000767080 0.001298931 11 1 -0.000670977 -0.000494674 0.000688638 12 1 0.001561134 0.000062707 -0.001370741 13 1 0.000896892 0.000487796 -0.000723073 14 1 0.002472395 0.000953359 -0.002084472 15 1 -0.002435047 -0.000407778 0.002296350 16 1 -0.000894009 -0.000008923 0.000875335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106627 RMS 0.001696410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005886745 RMS 0.001168013 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 --- -0.22243 0.00603 0.01452 0.01630 0.02076 Eigenvalues --- 0.02514 0.04119 0.05035 0.05247 0.06235 Eigenvalues --- 0.06268 0.06391 0.06540 0.06602 0.07011 Eigenvalues --- 0.07923 0.08193 0.08284 0.08321 0.08692 Eigenvalues --- 0.09744 0.09944 0.14887 0.14893 0.15760 Eigenvalues --- 0.16309 0.19103 0.31352 0.36030 0.36031 Eigenvalues --- 0.36031 0.36033 0.36056 0.36058 0.36058 Eigenvalues --- 0.36064 0.36368 0.38500 0.39289 0.40994 Eigenvalues --- 0.41499 0.487581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R10 1 0.57697 -0.57371 0.17818 0.17816 -0.17479 R5 D17 D35 D20 D36 1 -0.17477 0.13961 -0.13953 0.13179 -0.13177 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06507 0.17818 0.00321 -0.22243 2 R2 -0.57688 -0.57371 0.00000 0.00603 3 R3 0.00421 -0.00138 0.00000 0.01452 4 R4 0.00349 -0.00144 0.00293 0.01630 5 R5 -0.06467 -0.17477 0.00000 0.02076 6 R6 -0.00001 0.01982 0.00100 0.02514 7 R7 0.57967 0.57697 0.00000 0.04119 8 R8 -0.00414 -0.00239 0.00033 0.05035 9 R9 -0.00342 0.00086 0.00000 0.05247 10 R10 -0.06472 -0.17479 0.00093 0.06235 11 R11 -0.00342 0.00086 -0.00001 0.06268 12 R12 -0.00413 -0.00239 0.00000 0.06391 13 R13 0.06502 0.17816 -0.00069 0.06540 14 R14 0.00000 0.01981 0.00000 0.06602 15 R15 0.00349 -0.00144 0.00403 0.07011 16 R16 0.00422 -0.00138 0.00000 0.07923 17 A1 0.10710 0.10796 0.00060 0.08193 18 A2 -0.04335 -0.03194 0.00000 0.08284 19 A3 -0.01922 -0.02688 0.00239 0.08321 20 A4 0.04505 0.00474 0.00000 0.08692 21 A5 0.01080 0.02698 0.00086 0.09744 22 A6 -0.01713 -0.00961 0.00205 0.09944 23 A7 0.00015 -0.03978 -0.00011 0.14887 24 A8 -0.01026 0.01985 0.00000 0.14893 25 A9 0.01045 0.01561 0.00000 0.15760 26 A10 -0.10903 -0.08771 -0.00089 0.16309 27 A11 0.04185 0.03101 0.00000 0.19103 28 A12 0.01623 0.02209 0.00574 0.31352 29 A13 -0.04391 -0.03281 0.00029 0.36030 30 A14 -0.00849 -0.00493 0.00001 0.36031 31 A15 0.01524 0.00394 0.00011 0.36031 32 A16 -0.10912 -0.08777 0.00011 0.36033 33 A17 -0.00845 -0.00488 0.00028 0.36056 34 A18 -0.04389 -0.03280 0.00009 0.36058 35 A19 0.01626 0.02210 0.00013 0.36058 36 A20 0.04185 0.03101 0.00062 0.36064 37 A21 0.01523 0.00393 0.00000 0.36368 38 A22 0.00022 -0.03972 -0.00427 0.38500 39 A23 0.01043 0.01560 0.00001 0.39289 40 A24 -0.01028 0.01982 0.00334 0.40994 41 A25 0.10701 0.10788 0.00001 0.41499 42 A26 0.01084 0.02704 -0.00279 0.48758 43 A27 0.04507 0.00476 0.000001000.00000 44 A28 -0.01918 -0.02688 0.000001000.00000 45 A29 -0.04336 -0.03193 0.000001000.00000 46 A30 -0.01714 -0.00962 0.000001000.00000 47 D1 0.05815 0.05062 0.000001000.00000 48 D2 0.05495 0.05930 0.000001000.00000 49 D3 0.16897 0.11722 0.000001000.00000 50 D4 0.16577 0.12590 0.000001000.00000 51 D5 -0.01219 -0.03700 0.000001000.00000 52 D6 -0.01540 -0.02832 0.000001000.00000 53 D7 0.00000 -0.00001 0.000001000.00000 54 D8 -0.00009 0.00329 0.000001000.00000 55 D9 0.01009 0.00692 0.000001000.00000 56 D10 -0.01012 -0.00695 0.000001000.00000 57 D11 -0.01021 -0.00365 0.000001000.00000 58 D12 -0.00003 -0.00002 0.000001000.00000 59 D13 0.00005 -0.00331 0.000001000.00000 60 D14 -0.00004 -0.00001 0.000001000.00000 61 D15 0.01014 0.00362 0.000001000.00000 62 D16 0.05436 0.05131 0.000001000.00000 63 D17 0.16653 0.13961 0.000001000.00000 64 D18 -0.01536 0.00015 0.000001000.00000 65 D19 0.05317 0.04350 0.000001000.00000 66 D20 0.16534 0.13179 0.000001000.00000 67 D21 -0.01655 -0.00767 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00068 0.01035 0.000001000.00000 70 D24 0.01100 0.01075 0.000001000.00000 71 D25 -0.01097 -0.01073 0.000001000.00000 72 D26 -0.01029 -0.00038 0.000001000.00000 73 D27 0.00003 0.00002 0.000001000.00000 74 D28 -0.00064 -0.01034 0.000001000.00000 75 D29 0.00004 0.00002 0.000001000.00000 76 D30 0.01036 0.00041 0.000001000.00000 77 D31 -0.05422 -0.05121 0.000001000.00000 78 D32 -0.05311 -0.04345 0.000001000.00000 79 D33 0.01549 -0.00007 0.000001000.00000 80 D34 0.01660 0.00770 0.000001000.00000 81 D35 -0.16643 -0.13953 0.000001000.00000 82 D36 -0.16532 -0.13177 0.000001000.00000 83 D37 -0.05829 -0.05071 0.000001000.00000 84 D38 0.01206 0.03693 0.000001000.00000 85 D39 -0.16907 -0.11728 0.000001000.00000 86 D40 -0.05501 -0.05933 0.000001000.00000 87 D41 0.01534 0.02831 0.000001000.00000 88 D42 -0.16579 -0.12590 0.000001000.00000 RFO step: Lambda0=4.618726196D-05 Lambda=-1.10465287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01500024 RMS(Int)= 0.00028378 Iteration 2 RMS(Cart)= 0.00024421 RMS(Int)= 0.00019820 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61028 0.00212 0.00000 0.00351 0.00351 2.61379 R2 4.03017 0.00175 0.00000 -0.01712 -0.01710 4.01307 R3 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 R4 2.02914 0.00012 0.00000 0.00064 0.00064 2.02978 R5 2.60457 -0.00029 0.00000 0.00806 0.00805 2.61262 R6 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R7 4.04735 0.00589 0.00000 -0.03324 -0.03326 4.01409 R8 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R9 2.02820 0.00007 0.00000 0.00015 0.00015 2.02835 R10 2.60458 -0.00029 0.00000 0.00806 0.00805 2.61263 R11 2.02820 0.00007 0.00000 0.00015 0.00015 2.02835 R12 2.02740 0.00041 0.00000 0.00150 0.00150 2.02889 R13 2.61028 0.00212 0.00000 0.00351 0.00351 2.61379 R14 2.03570 -0.00100 0.00000 -0.00052 -0.00052 2.03518 R15 2.02914 0.00012 0.00000 0.00064 0.00064 2.02978 R16 2.02794 0.00038 0.00000 0.00153 0.00153 2.02947 A1 1.79394 0.00024 0.00000 0.00882 0.00875 1.80269 A2 2.09438 -0.00030 0.00000 -0.00471 -0.00490 2.08948 A3 2.07533 -0.00033 0.00000 -0.00437 -0.00462 2.07071 A4 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A5 1.59451 0.00063 0.00000 0.01720 0.01723 1.61173 A6 2.00845 -0.00023 0.00000 -0.00877 -0.00905 1.99940 A7 2.10954 0.00238 0.00000 0.00352 0.00346 2.11300 A8 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A9 2.05651 -0.00130 0.00000 -0.00166 -0.00163 2.05488 A10 1.79105 -0.00036 0.00000 0.01162 0.01154 1.80259 A11 2.10024 -0.00027 0.00000 -0.00689 -0.00739 2.09285 A12 2.08054 -0.00059 0.00000 -0.00980 -0.01042 2.07013 A13 1.74125 0.00147 0.00000 0.01920 0.01932 1.76056 A14 1.56953 0.00140 0.00000 0.02906 0.02915 1.59869 A15 2.01268 -0.00024 0.00000 -0.00994 -0.01075 2.00193 A16 1.79107 -0.00036 0.00000 0.01162 0.01154 1.80260 A17 1.56951 0.00140 0.00000 0.02906 0.02916 1.59867 A18 1.74125 0.00147 0.00000 0.01920 0.01932 1.76057 A19 2.08054 -0.00059 0.00000 -0.00980 -0.01042 2.07013 A20 2.10025 -0.00027 0.00000 -0.00689 -0.00739 2.09285 A21 2.01268 -0.00024 0.00000 -0.00994 -0.01075 2.00193 A22 2.10953 0.00238 0.00000 0.00353 0.00346 2.11299 A23 2.05652 -0.00130 0.00000 -0.00166 -0.00164 2.05488 A24 2.05370 -0.00110 0.00000 -0.00086 -0.00083 2.05287 A25 1.79395 0.00024 0.00000 0.00882 0.00875 1.80270 A26 1.59451 0.00063 0.00000 0.01720 0.01722 1.61173 A27 1.74732 0.00093 0.00000 0.01107 0.01114 1.75846 A28 2.07532 -0.00033 0.00000 -0.00437 -0.00461 2.07071 A29 2.09439 -0.00030 0.00000 -0.00472 -0.00491 2.08948 A30 2.00845 -0.00023 0.00000 -0.00877 -0.00905 1.99940 D1 1.16293 -0.00092 0.00000 -0.02314 -0.02319 1.13974 D2 -1.59554 -0.00057 0.00000 -0.02566 -0.02568 -1.62122 D3 3.07952 0.00026 0.00000 -0.00541 -0.00551 3.07401 D4 0.32105 0.00061 0.00000 -0.00793 -0.00800 0.31305 D5 -0.56155 -0.00171 0.00000 -0.04739 -0.04733 -0.60888 D6 2.96317 -0.00136 0.00000 -0.04991 -0.04982 2.91334 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.09577 0.00013 0.00000 -0.00163 -0.00165 -2.09741 D9 2.16674 0.00013 0.00000 0.00248 0.00246 2.16920 D10 -2.16670 -0.00013 0.00000 -0.00251 -0.00248 -2.16918 D11 2.02070 0.00000 0.00000 -0.00413 -0.00412 2.01658 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 2.09581 -0.00013 0.00000 0.00160 0.00162 2.09743 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D15 -2.02065 0.00000 0.00000 0.00410 0.00409 -2.01656 D16 -1.16144 0.00123 0.00000 0.02167 0.02174 -1.13970 D17 -3.07110 -0.00022 0.00000 -0.00721 -0.00701 -3.07811 D18 0.53335 0.00250 0.00000 0.06003 0.05984 0.59319 D19 1.59643 0.00093 0.00000 0.02437 0.02441 1.62084 D20 -0.31323 -0.00052 0.00000 -0.00452 -0.00434 -0.31757 D21 -2.99197 0.00220 0.00000 0.06273 0.06251 -2.92946 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 2.09413 -0.00029 0.00000 -0.00115 -0.00114 2.09298 D24 -2.16965 -0.00015 0.00000 -0.00418 -0.00408 -2.17374 D25 2.16968 0.00015 0.00000 0.00416 0.00407 2.17375 D26 -2.01940 -0.00014 0.00000 0.00301 0.00293 -2.01646 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09409 0.00029 0.00000 0.00113 0.00112 -2.09297 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.01942 0.00014 0.00000 -0.00303 -0.00295 2.01647 D31 1.16141 -0.00123 0.00000 -0.02166 -0.02173 1.13968 D32 -1.59646 -0.00093 0.00000 -0.02436 -0.02440 -1.62086 D33 -0.53337 -0.00250 0.00000 -0.06002 -0.05983 -0.59320 D34 2.99195 -0.00220 0.00000 -0.06272 -0.06250 2.92945 D35 3.07109 0.00022 0.00000 0.00722 0.00701 3.07810 D36 0.31322 0.00052 0.00000 0.00452 0.00435 0.31756 D37 -1.16293 0.00092 0.00000 0.02315 0.02320 -1.13973 D38 0.56155 0.00171 0.00000 0.04739 0.04734 0.60889 D39 -3.07952 -0.00026 0.00000 0.00542 0.00552 -3.07401 D40 1.59554 0.00057 0.00000 0.02567 0.02569 1.62123 D41 -2.96317 0.00136 0.00000 0.04992 0.04983 -2.91334 D42 -0.32105 -0.00061 0.00000 0.00794 0.00801 -0.31305 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.062304 0.001800 NO RMS Displacement 0.015035 0.001200 NO Predicted change in Energy=-5.433602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873041 -2.260927 -1.363915 2 6 0 0.604962 -0.959276 -1.747278 3 6 0 0.689015 0.082633 -0.842412 4 6 0 -0.862747 -0.347714 0.542834 5 6 0 -1.410845 -1.518322 0.052233 6 6 0 -0.678318 -2.691164 0.020993 7 1 0 0.740878 -3.061193 -2.067816 8 1 0 0.000510 -0.812111 -2.626396 9 1 0 -2.251347 -1.436630 -0.616161 10 1 0 0.021584 -2.882325 0.813028 11 1 0 -1.103215 -3.572622 -0.421571 12 1 0 1.637164 -2.434288 -0.629213 13 1 0 0.420547 1.077246 -1.144708 14 1 0 1.432883 0.033935 -0.070152 15 1 0 -0.162601 -0.408531 1.354125 16 1 0 -1.427112 0.564837 0.504682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383159 0.000000 3 C 2.407925 1.382541 0.000000 4 C 3.210769 2.787972 2.124164 0.000000 5 C 2.788023 2.759393 2.787985 1.382542 0.000000 6 C 2.123626 2.788015 3.210766 2.407922 1.383159 7 H 1.073950 2.130557 3.374603 4.092685 3.391897 8 H 2.110506 1.076971 2.111209 3.317362 3.108972 9 H 3.316685 3.108986 3.317390 2.111212 1.076972 10 H 2.418717 3.254783 3.460769 2.698018 2.119237 11 H 2.552282 3.391894 4.092687 3.374601 2.130558 12 H 1.074116 2.119238 2.698023 3.460786 3.254800 13 H 3.375825 2.131788 1.073644 2.554438 3.394648 14 H 2.693258 2.117705 1.073358 2.406517 3.242108 15 H 3.448430 3.242095 2.406506 1.073358 2.117704 16 H 4.094789 3.394638 2.554443 1.073644 2.131789 6 7 8 9 10 6 C 0.000000 7 H 2.552285 0.000000 8 H 3.316672 2.432802 0.000000 9 H 2.110507 3.701339 3.082519 0.000000 10 H 1.074116 2.974665 4.014457 3.049398 0.000000 11 H 1.073950 2.524353 3.701335 2.432804 1.807185 12 H 2.418721 1.807185 3.049399 4.014475 2.211537 13 H 4.094786 4.252224 2.437519 3.706474 4.435099 14 H 3.448426 3.748246 3.049896 4.004277 3.358027 15 H 2.693254 4.422959 4.004252 3.049898 2.538970 16 H 3.375824 4.946313 3.706445 2.437523 3.751896 11 12 13 14 15 11 H 0.000000 12 H 2.974659 0.000000 13 H 4.946317 3.751900 0.000000 14 H 4.422956 2.538977 1.807759 0.000000 15 H 3.748243 3.358047 2.965091 2.184013 0.000000 16 H 4.252225 4.435116 2.529209 2.965107 1.807757 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 1.061817 1.203849 -0.180915 2 6 0 1.379692 -0.000343 0.420753 3 6 0 1.062082 -1.204076 -0.180556 4 6 0 -1.062082 -1.204073 -0.180551 5 6 0 -1.379701 -0.000336 0.420748 6 6 0 -1.061809 1.203849 -0.180926 7 1 0 1.262180 2.125171 0.333274 8 1 0 1.541246 0.000804 1.485538 9 1 0 -1.541274 0.000820 1.485530 10 1 0 -1.105757 1.271690 -1.251996 11 1 0 -1.262173 2.125177 0.333252 12 1 0 1.105780 1.271699 -1.251984 13 1 0 1.264601 -2.127051 0.329164 14 1 0 1.092010 -1.267240 -1.251636 15 1 0 -1.092003 -1.267243 -1.251630 16 1 0 -1.264607 -2.127045 0.329172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400828 3.8019626 2.4042279 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 229.3625491784 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602656838 A.U. after 11 cycles Convg = 0.4692D-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 -0.000541126 0.000376484 -0.001286061 2 6 0.002195677 0.000592880 0.000770790 3 6 -0.000047284 -0.000641993 -0.002543593 4 6 -0.002230531 -0.001247671 -0.000593612 5 6 0.000412139 0.000098591 0.002363188 6 6 -0.001300558 0.000165213 -0.000607934 7 1 0.000115539 0.000183312 -0.000323533 8 1 0.000557374 0.000121852 0.000418167 9 1 0.000325125 0.000057595 0.000625703 10 1 0.000558175 0.000044022 -0.000079115 11 1 -0.000370453 0.000048490 0.000110386 12 1 -0.000125893 -0.000145608 0.000531673 13 1 -0.000042450 0.000068530 -0.000415296 14 1 0.000764510 0.000242480 0.000279420 15 1 0.000142924 0.000070044 0.000834390 16 1 -0.000413166 -0.000034221 -0.000084573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543593 RMS 0.000831927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002654487 RMS 0.000561909 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 --- -0.22174 0.00603 0.01428 0.01616 0.02070 Eigenvalues --- 0.02475 0.04176 0.04928 0.05333 0.06104 Eigenvalues --- 0.06257 0.06479 0.06610 0.06663 0.07128 Eigenvalues --- 0.07899 0.08177 0.08260 0.08296 0.08659 Eigenvalues --- 0.09892 0.10055 0.14909 0.14918 0.15910 Eigenvalues --- 0.16346 0.19193 0.31074 0.36029 0.36031 Eigenvalues --- 0.36031 0.36034 0.36056 0.36058 0.36058 Eigenvalues --- 0.36065 0.36368 0.38410 0.39282 0.40955 Eigenvalues --- 0.41531 0.486451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.57967 -0.57290 -0.17858 -0.17856 0.17367 R5 D17 D35 D20 D36 1 0.17365 -0.13774 0.13766 -0.13068 0.13066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 -0.17858 -0.00100 -0.22174 2 R2 -0.57904 0.57967 0.00000 0.00603 3 R3 0.00417 0.00129 0.00000 0.01428 4 R4 0.00345 0.00153 -0.00064 0.01616 5 R5 -0.06467 0.17365 0.00000 0.02070 6 R6 -0.00001 -0.02010 0.00041 0.02475 7 R7 0.57892 -0.57290 0.00000 0.04176 8 R8 -0.00418 0.00238 -0.00059 0.04928 9 R9 -0.00346 -0.00055 0.00000 0.05333 10 R10 -0.06472 0.17367 0.00041 0.06104 11 R11 -0.00346 -0.00055 0.00000 0.06257 12 R12 -0.00417 0.00237 0.00000 0.06479 13 R13 0.06466 -0.17856 -0.00038 0.06610 14 R14 0.00001 -0.02009 0.00000 0.06663 15 R15 0.00346 0.00153 0.00009 0.07128 16 R16 0.00418 0.00129 0.00000 0.07899 17 A1 0.10808 -0.10897 -0.00019 0.08177 18 A2 -0.04578 0.03437 0.00000 0.08260 19 A3 -0.02173 0.02971 0.00019 0.08296 20 A4 0.04572 -0.00639 0.00000 0.08659 21 A5 0.00970 -0.02892 0.00006 0.09892 22 A6 -0.01900 0.01234 -0.00007 0.10055 23 A7 -0.00008 0.03974 -0.00003 0.14909 24 A8 -0.01007 -0.02015 0.00000 0.14918 25 A9 0.01012 -0.01554 0.00000 0.15910 26 A10 -0.10789 0.08580 -0.00128 0.16346 27 A11 0.04572 -0.03321 0.00000 0.19193 28 A12 0.02049 -0.02407 0.00231 0.31074 29 A13 -0.04534 0.03233 0.00110 0.36029 30 A14 -0.00997 0.00228 -0.00002 0.36031 31 A15 0.01835 -0.00529 0.00022 0.36031 32 A16 -0.10797 0.08587 -0.00019 0.36034 33 A17 -0.00993 0.00223 -0.00003 0.36056 34 A18 -0.04532 0.03232 -0.00003 0.36058 35 A19 0.02053 -0.02408 0.00000 0.36058 36 A20 0.04572 -0.03321 -0.00017 0.36065 37 A21 0.01834 -0.00528 0.00000 0.36368 38 A22 -0.00001 0.03968 -0.00131 0.38410 39 A23 0.01010 -0.01553 0.00000 0.39282 40 A24 -0.01009 -0.02012 0.00085 0.40955 41 A25 0.10799 -0.10889 0.00000 0.41531 42 A26 0.00974 -0.02898 -0.00384 0.48645 43 A27 0.04574 -0.00641 0.000001000.00000 44 A28 -0.02169 0.02971 0.000001000.00000 45 A29 -0.04579 0.03437 0.000001000.00000 46 A30 -0.01901 0.01234 0.000001000.00000 47 D1 0.05528 -0.04752 0.000001000.00000 48 D2 0.05325 -0.05552 0.000001000.00000 49 D3 0.16635 -0.11566 0.000001000.00000 50 D4 0.16432 -0.12365 0.000001000.00000 51 D5 -0.01346 0.04191 0.000001000.00000 52 D6 -0.01549 0.03391 0.000001000.00000 53 D7 0.00000 0.00001 0.000001000.00000 54 D8 -0.00019 -0.00230 0.000001000.00000 55 D9 0.01087 -0.00743 0.000001000.00000 56 D10 -0.01090 0.00746 0.000001000.00000 57 D11 -0.01109 0.00516 0.000001000.00000 58 D12 -0.00003 0.00002 0.000001000.00000 59 D13 0.00016 0.00231 0.000001000.00000 60 D14 -0.00004 0.00001 0.000001000.00000 61 D15 0.01102 -0.00513 0.000001000.00000 62 D16 0.05558 -0.05247 0.000001000.00000 63 D17 0.16676 -0.13774 0.000001000.00000 64 D18 -0.01330 -0.00694 0.000001000.00000 65 D19 0.05337 -0.04541 0.000001000.00000 66 D20 0.16455 -0.13068 0.000001000.00000 67 D21 -0.01552 0.00012 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00036 -0.01000 0.000001000.00000 70 D24 0.01137 -0.01095 0.000001000.00000 71 D25 -0.01134 0.01093 0.000001000.00000 72 D26 -0.01097 0.00093 0.000001000.00000 73 D27 0.00003 -0.00002 0.000001000.00000 74 D28 -0.00033 0.00998 0.000001000.00000 75 D29 0.00004 -0.00002 0.000001000.00000 76 D30 0.01104 -0.00097 0.000001000.00000 77 D31 -0.05544 0.05236 0.000001000.00000 78 D32 -0.05330 0.04536 0.000001000.00000 79 D33 0.01343 0.00686 0.000001000.00000 80 D34 0.01557 -0.00014 0.000001000.00000 81 D35 -0.16666 0.13766 0.000001000.00000 82 D36 -0.16452 0.13066 0.000001000.00000 83 D37 -0.05542 0.04761 0.000001000.00000 84 D38 0.01334 -0.04184 0.000001000.00000 85 D39 -0.16644 0.11572 0.000001000.00000 86 D40 -0.05332 0.05555 0.000001000.00000 87 D41 0.01544 -0.03390 0.000001000.00000 88 D42 -0.16434 0.12366 0.000001000.00000 RFO step: Lambda0=4.494964155D-06 Lambda=-1.11859277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539573 RMS(Int)= 0.00002625 Iteration 2 RMS(Cart)= 0.00003089 RMS(Int)= 0.00001270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61379 -0.00050 0.00000 -0.00132 -0.00131 2.61248 R2 4.01307 0.00128 0.00000 -0.00134 -0.00134 4.01173 R3 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 R4 2.02978 0.00030 0.00000 0.00110 0.00110 2.03088 R5 2.61262 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R6 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R7 4.01409 0.00265 0.00000 -0.00795 -0.00795 4.00614 R8 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R9 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R10 2.61263 -0.00135 0.00000 -0.00019 -0.00019 2.61243 R11 2.02835 0.00072 0.00000 0.00233 0.00233 2.03068 R12 2.02889 0.00019 0.00000 0.00070 0.00070 2.02960 R13 2.61379 -0.00050 0.00000 -0.00132 -0.00131 2.61248 R14 2.03518 -0.00064 0.00000 -0.00085 -0.00085 2.03433 R15 2.02978 0.00030 0.00000 0.00110 0.00110 2.03088 R16 2.02947 0.00006 0.00000 0.00036 0.00036 2.02984 A1 1.80269 0.00027 0.00000 0.00460 0.00457 1.80726 A2 2.08948 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A3 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A4 1.75846 0.00050 0.00000 0.00325 0.00326 1.76173 A5 1.61173 -0.00077 0.00000 -0.00566 -0.00565 1.60608 A6 1.99940 0.00012 0.00000 0.00002 0.00003 1.99942 A7 2.11300 0.00103 0.00000 0.00128 0.00126 2.11426 A8 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A9 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A10 1.80259 0.00008 0.00000 0.00580 0.00577 1.80837 A11 2.09285 -0.00034 0.00000 -0.00522 -0.00524 2.08761 A12 2.07013 0.00011 0.00000 0.00041 0.00037 2.07050 A13 1.76056 0.00059 0.00000 0.00398 0.00401 1.76457 A14 1.59869 -0.00027 0.00000 0.00355 0.00354 1.60223 A15 2.00193 0.00004 0.00000 -0.00188 -0.00191 2.00002 A16 1.80260 0.00008 0.00000 0.00579 0.00577 1.80837 A17 1.59867 -0.00027 0.00000 0.00355 0.00355 1.60222 A18 1.76057 0.00059 0.00000 0.00397 0.00400 1.76457 A19 2.07013 0.00011 0.00000 0.00041 0.00037 2.07050 A20 2.09285 -0.00034 0.00000 -0.00522 -0.00524 2.08761 A21 2.00193 0.00004 0.00000 -0.00188 -0.00191 2.00002 A22 2.11299 0.00103 0.00000 0.00129 0.00126 2.11426 A23 2.05488 -0.00064 0.00000 -0.00260 -0.00260 2.05228 A24 2.05287 -0.00049 0.00000 -0.00115 -0.00115 2.05172 A25 1.80270 0.00027 0.00000 0.00459 0.00457 1.80727 A26 1.61173 -0.00077 0.00000 -0.00566 -0.00565 1.60608 A27 1.75846 0.00050 0.00000 0.00326 0.00327 1.76173 A28 2.07071 0.00017 0.00000 0.00097 0.00098 2.07169 A29 2.08948 -0.00030 0.00000 -0.00227 -0.00228 2.08720 A30 1.99940 0.00012 0.00000 0.00002 0.00003 1.99942 D1 1.13974 -0.00086 0.00000 -0.01168 -0.01168 1.12806 D2 -1.62122 -0.00042 0.00000 -0.00390 -0.00389 -1.62511 D3 3.07401 -0.00019 0.00000 -0.00548 -0.00549 3.06852 D4 0.31305 0.00025 0.00000 0.00230 0.00229 0.31535 D5 -0.60888 -0.00016 0.00000 -0.00803 -0.00803 -0.61691 D6 2.91334 0.00028 0.00000 -0.00025 -0.00024 2.91310 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09741 0.00000 0.00000 -0.00019 -0.00018 -2.09760 D9 2.16920 -0.00002 0.00000 0.00064 0.00066 2.16986 D10 -2.16918 0.00002 0.00000 -0.00066 -0.00067 -2.16986 D11 2.01658 0.00002 0.00000 -0.00084 -0.00085 2.01573 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09743 0.00000 0.00000 0.00017 0.00017 2.09760 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.01656 -0.00002 0.00000 0.00082 0.00083 -2.01573 D16 -1.13970 0.00096 0.00000 0.01107 0.01107 -1.12862 D17 -3.07811 0.00033 0.00000 0.00449 0.00451 -3.07360 D18 0.59319 0.00072 0.00000 0.01884 0.01883 0.61202 D19 1.62084 0.00055 0.00000 0.00359 0.00359 1.62443 D20 -0.31757 -0.00008 0.00000 -0.00299 -0.00297 -0.32054 D21 -2.92946 0.00031 0.00000 0.01136 0.01135 -2.91811 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.09298 0.00005 0.00000 0.00241 0.00242 2.09540 D24 -2.17374 0.00010 0.00000 0.00178 0.00178 -2.17196 D25 2.17375 -0.00010 0.00000 -0.00180 -0.00179 2.17196 D26 -2.01646 -0.00005 0.00000 0.00063 0.00063 -2.01583 D27 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09297 -0.00005 0.00000 -0.00243 -0.00243 -2.09540 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.01647 0.00005 0.00000 -0.00064 -0.00065 2.01582 D31 1.13968 -0.00096 0.00000 -0.01106 -0.01106 1.12862 D32 -1.62086 -0.00055 0.00000 -0.00358 -0.00358 -1.62444 D33 -0.59320 -0.00072 0.00000 -0.01883 -0.01882 -0.61202 D34 2.92945 -0.00031 0.00000 -0.01135 -0.01134 2.91811 D35 3.07810 -0.00033 0.00000 -0.00448 -0.00450 3.07360 D36 0.31756 0.00008 0.00000 0.00300 0.00298 0.32054 D37 -1.13973 0.00086 0.00000 0.01168 0.01168 -1.12805 D38 0.60889 0.00016 0.00000 0.00803 0.00803 0.61692 D39 -3.07401 0.00019 0.00000 0.00548 0.00549 -3.06852 D40 1.62123 0.00042 0.00000 0.00391 0.00390 1.62512 D41 -2.91334 -0.00028 0.00000 0.00025 0.00025 -2.91309 D42 -0.31305 -0.00025 0.00000 -0.00229 -0.00229 -0.31534 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.022073 0.001800 NO RMS Displacement 0.005399 0.001200 NO Predicted change in Energy=-5.384691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872046 -2.261224 -1.364577 2 6 0 0.611842 -0.958746 -1.748045 3 6 0 0.687291 0.082051 -0.841298 4 6 0 -0.861391 -0.347447 0.541212 5 6 0 -1.412193 -1.520072 0.058814 6 6 0 -0.678799 -2.691320 0.019863 7 1 0 0.740664 -3.058702 -2.072074 8 1 0 0.012190 -0.809489 -2.629543 9 1 0 -2.255904 -1.438501 -0.604809 10 1 0 0.026196 -2.885215 0.807493 11 1 0 -1.108005 -3.571394 -0.421764 12 1 0 1.632434 -2.439758 -0.626397 13 1 0 0.419397 1.075262 -1.149965 14 1 0 1.434048 0.039659 -0.069740 15 1 0 -0.163970 -0.403523 1.356813 16 1 0 -1.431448 0.561966 0.502292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382463 0.000000 3 C 2.408089 1.382440 0.000000 4 C 3.209264 2.790125 2.119957 0.000000 5 C 2.791612 2.770658 2.790132 1.382440 0.000000 6 C 2.122917 2.791606 3.209265 2.408087 1.382464 7 H 1.074143 2.128710 3.373720 4.092279 3.397479 8 H 2.108797 1.076521 2.109129 3.321191 3.124270 9 H 3.322377 3.124279 3.321205 2.109130 1.076521 10 H 2.413030 3.253466 3.458356 2.701664 2.119693 11 H 2.554612 3.397474 4.092280 3.373719 2.128710 12 H 1.074697 2.119693 2.701665 3.458358 3.253474 13 H 3.373884 2.128831 1.074017 2.554329 3.398769 14 H 2.699354 2.118854 1.074591 2.406689 3.248134 15 H 3.454033 3.248123 2.406682 1.074591 2.118854 16 H 4.094104 3.398767 2.554332 1.074017 2.128832 6 7 8 9 10 6 C 0.000000 7 H 2.554613 0.000000 8 H 3.322365 2.429075 0.000000 9 H 2.108798 3.709088 3.104747 0.000000 10 H 1.074697 2.971947 4.015228 3.048862 0.000000 11 H 1.074143 2.530604 3.709076 2.429076 1.807851 12 H 2.413034 1.807852 3.048862 4.015240 2.198744 13 H 4.094102 4.247724 2.430485 3.711258 4.435271 14 H 3.454040 3.753660 3.048823 4.010860 3.362510 15 H 2.699351 4.430079 4.010844 3.048824 2.548865 16 H 3.373883 4.945166 3.711249 2.430488 3.755122 11 12 13 14 15 11 H 0.000000 12 H 2.971949 0.000000 13 H 4.945164 3.755123 0.000000 14 H 4.430085 2.548868 1.808004 0.000000 15 H 3.753657 3.362505 2.968343 2.187493 0.000000 16 H 4.247724 4.435275 2.533585 2.968349 1.808004 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 1.061458 1.204005 -0.179534 2 6 0 1.385326 -0.000212 0.417270 3 6 0 1.059982 -1.204084 -0.179374 4 6 0 -1.059975 -1.204086 -0.179375 5 6 0 -1.385332 -0.000216 0.417267 6 6 0 -1.061459 1.204001 -0.179535 7 1 0 1.265300 2.123587 0.336800 8 1 0 1.552364 0.000060 1.480753 9 1 0 -1.552382 0.000056 1.480748 10 1 0 -1.099370 1.275566 -1.251177 11 1 0 -1.265304 2.123583 0.336797 12 1 0 1.099374 1.275570 -1.251175 13 1 0 1.266795 -2.124136 0.334674 14 1 0 1.093754 -1.273292 -1.251201 15 1 0 -1.093738 -1.273292 -1.251203 16 1 0 -1.266790 -2.124140 0.334668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438767 3.7959812 2.4002768 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 229.3151320130 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.602723929 A.U. after 10 cycles Convg = 0.8377D-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 0.000779459 0.000097751 -0.001587638 2 6 0.000462422 -0.000540035 0.001031581 3 6 0.000733528 0.000702912 -0.001113685 4 6 -0.001318589 0.000133778 0.000718964 5 6 0.001112274 -0.000359835 0.000451732 6 6 -0.001594220 -0.000560889 0.000531435 7 1 0.000098506 0.000070538 -0.000060190 8 1 0.000374070 0.000072122 0.000012557 9 1 -0.000034441 -0.000041095 0.000377230 10 1 0.000132210 0.000143624 -0.000352380 11 1 -0.000084962 0.000019662 0.000103643 12 1 -0.000387131 -0.000000430 0.000111234 13 1 -0.000021494 0.000046263 -0.000034773 14 1 -0.000050533 0.000102585 -0.000135020 15 1 -0.000155763 0.000073426 -0.000041104 16 1 -0.000045334 0.000039621 -0.000013587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594220 RMS 0.000553105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001399967 RMS 0.000332287 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 --- -0.22265 0.00602 0.01419 0.01673 0.02075 Eigenvalues --- 0.03205 0.04183 0.04722 0.05336 0.06103 Eigenvalues --- 0.06256 0.06486 0.06572 0.06682 0.07119 Eigenvalues --- 0.07888 0.08182 0.08279 0.08320 0.08679 Eigenvalues --- 0.09943 0.10081 0.14875 0.14886 0.15982 Eigenvalues --- 0.16299 0.19246 0.29964 0.36026 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36064 Eigenvalues --- 0.36115 0.36368 0.38117 0.39303 0.40929 Eigenvalues --- 0.41552 0.479491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.58313 -0.56962 -0.17851 -0.17849 0.17482 R5 D17 D35 D20 D36 1 0.17480 -0.13472 0.13465 -0.12933 0.12931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06458 -0.17851 0.00026 -0.22265 2 R2 -0.57977 0.58313 0.00000 0.00602 3 R3 0.00416 0.00128 0.00000 0.01419 4 R4 0.00345 0.00092 0.00049 0.01673 5 R5 -0.06464 0.17480 0.00000 0.02075 6 R6 -0.00001 -0.02032 0.00018 0.03205 7 R7 0.57880 -0.56962 0.00000 0.04183 8 R8 -0.00419 0.00274 -0.00044 0.04722 9 R9 -0.00347 -0.00072 0.00000 0.05336 10 R10 -0.06469 0.17482 0.00003 0.06103 11 R11 -0.00347 -0.00072 0.00000 0.06256 12 R12 -0.00418 0.00274 0.00000 0.06486 13 R13 0.06454 -0.17849 -0.00015 0.06572 14 R14 0.00001 -0.02031 0.00000 0.06682 15 R15 0.00345 0.00092 -0.00005 0.07119 16 R16 0.00417 0.00128 0.00000 0.07888 17 A1 0.10848 -0.10791 -0.00007 0.08182 18 A2 -0.04636 0.03411 0.00000 0.08279 19 A3 -0.02164 0.03011 0.00016 0.08320 20 A4 0.04595 -0.00436 0.00000 0.08679 21 A5 0.00917 -0.03160 0.00020 0.09943 22 A6 -0.01899 0.01231 0.00006 0.10081 23 A7 -0.00012 0.04421 0.00003 0.14875 24 A8 -0.00988 -0.02241 0.00000 0.14886 25 A9 0.00986 -0.01801 0.00000 0.15982 26 A10 -0.10769 0.08640 0.00023 0.16299 27 A11 0.04664 -0.03515 0.00000 0.19246 28 A12 0.02143 -0.02439 0.00242 0.29964 29 A13 -0.04598 0.03476 -0.00010 0.36026 30 A14 -0.00998 0.00367 0.00000 0.36031 31 A15 0.01896 -0.00693 -0.00001 0.36031 32 A16 -0.10778 0.08646 0.00002 0.36051 33 A17 -0.00994 0.00362 -0.00001 0.36058 34 A18 -0.04596 0.03475 0.00000 0.36058 35 A19 0.02147 -0.02441 -0.00003 0.36064 36 A20 0.04663 -0.03516 -0.00034 0.36115 37 A21 0.01895 -0.00692 0.00000 0.36368 38 A22 -0.00005 0.04415 -0.00127 0.38117 39 A23 0.00984 -0.01800 0.00000 0.39303 40 A24 -0.00990 -0.02238 0.00010 0.40929 41 A25 0.10839 -0.10783 0.00000 0.41552 42 A26 0.00921 -0.03166 -0.00119 0.47949 43 A27 0.04598 -0.00438 0.000001000.00000 44 A28 -0.02160 0.03011 0.000001000.00000 45 A29 -0.04637 0.03410 0.000001000.00000 46 A30 -0.01900 0.01232 0.000001000.00000 47 D1 0.05435 -0.05166 0.000001000.00000 48 D2 0.05264 -0.05798 0.000001000.00000 49 D3 0.16559 -0.11656 0.000001000.00000 50 D4 0.16388 -0.12288 0.000001000.00000 51 D5 -0.01408 0.04024 0.000001000.00000 52 D6 -0.01579 0.03392 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.00019 -0.00245 0.000001000.00000 55 D9 0.01154 -0.00721 0.000001000.00000 56 D10 -0.01157 0.00723 0.000001000.00000 57 D11 -0.01138 0.00478 0.000001000.00000 58 D12 -0.00003 0.00002 0.000001000.00000 59 D13 -0.00022 0.00246 0.000001000.00000 60 D14 -0.00004 0.00001 0.000001000.00000 61 D15 0.01132 -0.00476 0.000001000.00000 62 D16 0.05586 -0.04737 0.000001000.00000 63 D17 0.16668 -0.13472 0.000001000.00000 64 D18 -0.01285 0.00015 0.000001000.00000 65 D19 0.05336 -0.04199 0.000001000.00000 66 D20 0.16417 -0.12933 0.000001000.00000 67 D21 -0.01535 0.00553 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.00043 -0.00915 0.000001000.00000 70 D24 0.01167 -0.01095 0.000001000.00000 71 D25 -0.01164 0.01093 0.000001000.00000 72 D26 -0.01121 0.00179 0.000001000.00000 73 D27 0.00003 -0.00002 0.000001000.00000 74 D28 -0.00039 0.00913 0.000001000.00000 75 D29 0.00004 -0.00002 0.000001000.00000 76 D30 0.01128 -0.00183 0.000001000.00000 77 D31 -0.05573 0.04728 0.000001000.00000 78 D32 -0.05330 0.04194 0.000001000.00000 79 D33 0.01298 -0.00022 0.000001000.00000 80 D34 0.01541 -0.00556 0.000001000.00000 81 D35 -0.16658 0.13465 0.000001000.00000 82 D36 -0.16415 0.12931 0.000001000.00000 83 D37 -0.05449 0.05175 0.000001000.00000 84 D38 0.01395 -0.04017 0.000001000.00000 85 D39 -0.16569 0.11662 0.000001000.00000 86 D40 -0.05270 0.05802 0.000001000.00000 87 D41 0.01574 -0.03390 0.000001000.00000 88 D42 -0.16390 0.12288 0.000001000.00000 RFO step: Lambda0=3.082280047D-07 Lambda=-4.79039272D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447949 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R2 4.01173 0.00132 0.00000 0.00186 0.00186 4.01359 R3 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 R4 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R5 2.61243 0.00017 0.00000 0.00140 0.00140 2.61383 R6 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R7 4.00614 0.00140 0.00000 0.00257 0.00257 4.00870 R8 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R9 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R10 2.61243 0.00017 0.00000 0.00139 0.00139 2.61383 R11 2.03068 -0.00014 0.00000 -0.00024 -0.00024 2.03044 R12 2.02960 0.00006 0.00000 0.00034 0.00034 2.02994 R13 2.61248 -0.00018 0.00000 0.00052 0.00052 2.61300 R14 2.03433 -0.00021 0.00000 0.00030 0.00030 2.03463 R15 2.03088 -0.00020 0.00000 -0.00062 -0.00062 2.03026 R16 2.02984 -0.00002 0.00000 -0.00003 -0.00003 2.02981 A1 1.80726 -0.00011 0.00000 0.00083 0.00083 1.80809 A2 2.08720 -0.00003 0.00000 0.00018 0.00018 2.08738 A3 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A4 1.76173 0.00032 0.00000 0.00268 0.00269 1.76441 A5 1.60608 -0.00037 0.00000 -0.00424 -0.00424 1.60184 A6 1.99942 0.00003 0.00000 -0.00012 -0.00011 1.99931 A7 2.11426 0.00113 0.00000 0.00456 0.00455 2.11881 A8 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A9 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A10 1.80837 -0.00015 0.00000 0.00062 0.00061 1.80898 A11 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A12 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A13 1.76457 0.00028 0.00000 0.00056 0.00056 1.76513 A14 1.60223 -0.00012 0.00000 0.00348 0.00348 1.60571 A15 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99812 A16 1.80837 -0.00016 0.00000 0.00061 0.00060 1.80897 A17 1.60222 -0.00012 0.00000 0.00349 0.00349 1.60571 A18 1.76457 0.00028 0.00000 0.00055 0.00056 1.76513 A19 2.07050 0.00005 0.00000 0.00125 0.00125 2.07175 A20 2.08761 -0.00002 0.00000 -0.00169 -0.00169 2.08592 A21 2.00002 -0.00003 0.00000 -0.00190 -0.00191 1.99812 A22 2.11426 0.00113 0.00000 0.00456 0.00455 2.11881 A23 2.05228 -0.00055 0.00000 -0.00203 -0.00203 2.05025 A24 2.05172 -0.00054 0.00000 -0.00132 -0.00132 2.05040 A25 1.80727 -0.00011 0.00000 0.00083 0.00082 1.80809 A26 1.60608 -0.00037 0.00000 -0.00424 -0.00424 1.60184 A27 1.76173 0.00032 0.00000 0.00269 0.00269 1.76442 A28 2.07169 0.00008 0.00000 0.00019 0.00019 2.07188 A29 2.08720 -0.00003 0.00000 0.00018 0.00017 2.08737 A30 1.99942 0.00003 0.00000 -0.00012 -0.00011 1.99931 D1 1.12806 -0.00034 0.00000 -0.00396 -0.00396 1.12410 D2 -1.62511 -0.00032 0.00000 -0.00693 -0.00694 -1.63205 D3 3.06852 -0.00004 0.00000 0.00005 0.00005 3.06857 D4 0.31535 -0.00002 0.00000 -0.00292 -0.00292 0.31242 D5 -0.61691 0.00013 0.00000 0.00052 0.00052 -0.61639 D6 2.91310 0.00015 0.00000 -0.00245 -0.00245 2.91065 D7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D8 -2.09760 0.00005 0.00000 0.00090 0.00090 -2.09670 D9 2.16986 0.00005 0.00000 0.00165 0.00165 2.17151 D10 -2.16986 -0.00005 0.00000 -0.00169 -0.00169 -2.17155 D11 2.01573 -0.00001 0.00000 -0.00077 -0.00077 2.01496 D12 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D13 2.09760 -0.00005 0.00000 -0.00094 -0.00094 2.09665 D14 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D15 -2.01573 0.00001 0.00000 0.00072 0.00073 -2.01501 D16 -1.12862 0.00037 0.00000 0.00410 0.00410 -1.12453 D17 -3.07360 0.00014 0.00000 0.00378 0.00379 -3.06981 D18 0.61202 0.00014 0.00000 0.00903 0.00903 0.62105 D19 1.62443 0.00034 0.00000 0.00723 0.00722 1.63165 D20 -0.32054 0.00012 0.00000 0.00691 0.00691 -0.31363 D21 -2.91811 0.00012 0.00000 0.01215 0.01215 -2.90596 D22 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D23 2.09540 -0.00001 0.00000 0.00243 0.00243 2.09783 D24 -2.17196 -0.00004 0.00000 0.00136 0.00136 -2.17060 D25 2.17196 0.00004 0.00000 -0.00140 -0.00140 2.17056 D26 -2.01583 0.00002 0.00000 0.00105 0.00105 -2.01477 D27 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D28 -2.09540 0.00001 0.00000 -0.00248 -0.00248 -2.09788 D29 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D30 2.01582 -0.00002 0.00000 -0.00109 -0.00109 2.01473 D31 1.12862 -0.00037 0.00000 -0.00407 -0.00407 1.12455 D32 -1.62444 -0.00034 0.00000 -0.00720 -0.00720 -1.63164 D33 -0.61202 -0.00014 0.00000 -0.00900 -0.00900 -0.62103 D34 2.91811 -0.00012 0.00000 -0.01213 -0.01213 2.90598 D35 3.07360 -0.00014 0.00000 -0.00377 -0.00377 3.06983 D36 0.32054 -0.00012 0.00000 -0.00689 -0.00690 0.31365 D37 -1.12805 0.00034 0.00000 0.00397 0.00398 -1.12408 D38 0.61692 -0.00013 0.00000 -0.00051 -0.00051 0.61640 D39 -3.06852 0.00004 0.00000 -0.00004 -0.00004 -3.06856 D40 1.62512 0.00032 0.00000 0.00695 0.00695 1.63207 D41 -2.91309 -0.00015 0.00000 0.00246 0.00246 -2.91063 D42 -0.31534 0.00001 0.00000 0.00293 0.00293 -0.31241 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.016563 0.001800 NO RMS Displacement 0.004478 0.001200 NO Predicted change in Energy=-2.383216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871937 -2.263325 -1.366103 2 6 0 0.615252 -0.959069 -1.746881 3 6 0 0.687989 0.083695 -0.841047 4 6 0 -0.861670 -0.346084 0.542363 5 6 0 -1.411215 -1.521065 0.062153 6 6 0 -0.679637 -2.693623 0.018965 7 1 0 0.741606 -3.058712 -2.076123 8 1 0 0.020955 -0.807683 -2.631827 9 1 0 -2.259199 -1.440016 -0.596322 10 1 0 0.028649 -2.889194 0.802771 11 1 0 -1.111947 -3.572741 -0.421506 12 1 0 1.628944 -2.445360 -0.625785 13 1 0 0.418283 1.075547 -1.153117 14 1 0 1.436672 0.047227 -0.071230 15 1 0 -0.167779 -0.397773 1.361093 16 1 0 -1.434439 0.561723 0.500872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382738 0.000000 3 C 2.412059 1.383179 0.000000 4 C 3.213013 2.792434 2.121315 0.000000 5 C 2.793501 2.773989 2.792433 1.383178 0.000000 6 C 2.123899 2.793497 3.213023 2.412058 1.382738 7 H 1.074130 2.129053 3.376835 4.096988 3.401649 8 H 2.108346 1.076678 2.108644 3.326798 3.133297 9 H 3.327824 3.133299 3.326786 2.108644 1.076678 10 H 2.409743 3.251186 3.460482 2.707007 2.119787 11 H 2.557856 3.401635 4.096988 3.376833 2.129051 12 H 1.074368 2.119785 2.707001 3.460446 3.251176 13 H 3.376275 2.128618 1.074197 2.556162 3.400932 14 H 2.708186 2.120181 1.074465 2.411134 3.253888 15 H 3.463942 3.253874 2.411135 1.074465 2.120180 16 H 4.097056 3.400947 2.556161 1.074197 2.128620 6 7 8 9 10 6 C 0.000000 7 H 2.557853 0.000000 8 H 3.327807 2.428019 0.000000 9 H 2.108347 3.716828 3.121254 0.000000 10 H 1.074368 2.970702 4.016119 3.048249 0.000000 11 H 1.074130 2.537251 3.716791 2.428016 1.807498 12 H 2.409747 1.807498 3.048249 4.016122 2.190595 13 H 4.097054 4.248362 2.427139 3.715776 4.438072 14 H 3.463980 3.761591 3.048242 4.018342 3.371791 15 H 2.708179 4.440949 4.018340 3.048242 2.560758 16 H 3.376276 4.948093 3.715810 2.427143 3.760398 11 12 13 14 15 11 H 0.000000 12 H 2.970724 0.000000 13 H 4.948074 3.760395 0.000000 14 H 4.440982 2.560759 1.806942 0.000000 15 H 3.761586 3.371722 2.972439 2.196324 0.000000 16 H 4.248361 4.438042 2.536193 2.972421 1.806942 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 1.061935 1.206050 -0.178635 2 6 0 1.386994 0.000108 0.414664 3 6 0 1.060672 -1.206008 -0.178616 4 6 0 -1.060642 -1.206027 -0.178636 5 6 0 -1.386995 0.000071 0.414664 6 6 0 -1.061965 1.206031 -0.178616 7 1 0 1.268605 2.124504 0.338555 8 1 0 1.560625 0.000034 1.477250 9 1 0 -1.560629 -0.000025 1.477249 10 1 0 -1.095320 1.279734 -1.249934 11 1 0 -1.268646 2.124469 0.338597 12 1 0 1.095275 1.279730 -1.249955 13 1 0 1.268116 -2.123857 0.339475 14 1 0 1.098187 -1.281028 -1.249802 15 1 0 -1.098137 -1.281023 -1.249824 16 1 0 -1.268077 -2.123892 0.339431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355112 3.7915368 2.3940949 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 229.1607452890 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) = -231.602750962 A.U. after 10 cycles Convg = 0.7444D-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 0.001008949 0.001068664 -0.001488592 2 6 0.000186785 -0.000659636 0.000623962 3 6 0.000625967 0.000225991 -0.001032538 4 6 -0.001093045 -0.000250778 0.000501939 5 6 0.000777351 -0.000495729 0.000097085 6 6 -0.001802335 0.000288704 0.001021142 7 1 -0.000023997 0.000111425 -0.000058588 8 1 0.000163199 -0.000038665 0.000188183 9 1 0.000179750 -0.000034021 0.000173370 10 1 0.000202534 0.000086910 -0.000118827 11 1 -0.000087200 0.000093749 -0.000001953 12 1 -0.000152470 -0.000011730 0.000198092 13 1 -0.000007020 -0.000068695 -0.000072871 14 1 -0.000229453 -0.000191390 0.000238910 15 1 0.000299497 -0.000044585 -0.000233289 16 1 -0.000048511 -0.000080216 -0.000036024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802335 RMS 0.000541711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001418052 RMS 0.000263022 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 --- -0.22539 0.00602 0.01417 0.01710 0.02072 Eigenvalues --- 0.03895 0.04172 0.04216 0.05337 0.06079 Eigenvalues --- 0.06257 0.06486 0.06688 0.06814 0.07189 Eigenvalues --- 0.07883 0.08171 0.08283 0.08302 0.08686 Eigenvalues --- 0.09947 0.10104 0.14900 0.14911 0.15989 Eigenvalues --- 0.16254 0.19278 0.28005 0.36024 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36065 Eigenvalues --- 0.36132 0.36368 0.37762 0.39306 0.41002 Eigenvalues --- 0.41571 0.472691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.58673 -0.56481 -0.18087 -0.18085 0.17513 R5 D42 D4 D17 D35 1 0.17511 0.12808 -0.12805 -0.12241 0.12238 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06455 -0.18087 0.00076 -0.22539 2 R2 -0.57985 0.58673 0.00000 0.00602 3 R3 0.00417 0.00118 0.00000 0.01417 4 R4 0.00345 0.00054 0.00026 0.01710 5 R5 -0.06457 0.17511 0.00000 0.02072 6 R6 -0.00001 -0.02022 0.00003 0.03895 7 R7 0.57921 -0.56481 0.00000 0.04172 8 R8 -0.00419 0.00331 0.00033 0.04216 9 R9 -0.00347 -0.00019 0.00000 0.05337 10 R10 -0.06462 0.17513 0.00004 0.06079 11 R11 -0.00346 -0.00019 0.00000 0.06257 12 R12 -0.00418 0.00330 0.00000 0.06486 13 R13 0.06451 -0.18085 0.00000 0.06688 14 R14 0.00001 -0.02021 0.00011 0.06814 15 R15 0.00345 0.00054 0.00016 0.07189 16 R16 0.00418 0.00118 0.00000 0.07883 17 A1 0.10837 -0.10266 0.00010 0.08171 18 A2 -0.04661 0.03287 0.00000 0.08283 19 A3 -0.02139 0.03056 0.00025 0.08302 20 A4 0.04612 0.00350 0.00000 0.08686 21 A5 0.00906 -0.04345 0.00019 0.09947 22 A6 -0.01888 0.01204 0.00008 0.10104 23 A7 -0.00007 0.05163 0.00002 0.14900 24 A8 -0.00979 -0.02420 0.00000 0.14911 25 A9 0.00977 -0.02204 0.00000 0.15989 26 A10 -0.10782 0.09104 0.00084 0.16254 27 A11 0.04681 -0.04166 0.00000 0.19278 28 A12 0.02184 -0.02137 0.00094 0.28005 29 A13 -0.04635 0.03715 0.00001 0.36024 30 A14 -0.00951 0.01150 0.00000 0.36031 31 A15 0.01918 -0.01165 0.00000 0.36031 32 A16 -0.10791 0.09108 0.00000 0.36051 33 A17 -0.00947 0.01147 -0.00001 0.36058 34 A18 -0.04633 0.03712 0.00000 0.36058 35 A19 0.02188 -0.02138 -0.00006 0.36065 36 A20 0.04681 -0.04165 0.00007 0.36132 37 A21 0.01917 -0.01164 0.00000 0.36368 38 A22 0.00000 0.05158 -0.00047 0.37762 39 A23 0.00975 -0.02204 0.00000 0.39306 40 A24 -0.00981 -0.02417 -0.00033 0.41002 41 A25 0.10828 -0.10259 0.00000 0.41571 42 A26 0.00910 -0.04351 -0.00180 0.47269 43 A27 0.04614 0.00349 0.000001000.00000 44 A28 -0.02135 0.03057 0.000001000.00000 45 A29 -0.04662 0.03285 0.000001000.00000 46 A30 -0.01890 0.01204 0.000001000.00000 47 D1 0.05418 -0.06578 0.000001000.00000 48 D2 0.05238 -0.07590 0.000001000.00000 49 D3 0.16561 -0.11794 0.000001000.00000 50 D4 0.16381 -0.12805 0.000001000.00000 51 D5 -0.01405 0.03684 0.000001000.00000 52 D6 -0.01585 0.02673 0.000001000.00000 53 D7 0.00000 -0.00005 0.000001000.00000 54 D8 0.00049 -0.00092 0.000001000.00000 55 D9 0.01190 -0.00364 0.000001000.00000 56 D10 -0.01193 0.00355 0.000001000.00000 57 D11 -0.01144 0.00268 0.000001000.00000 58 D12 -0.00003 -0.00004 0.000001000.00000 59 D13 -0.00053 0.00082 0.000001000.00000 60 D14 -0.00004 -0.00005 0.000001000.00000 61 D15 0.01137 -0.00278 0.000001000.00000 62 D16 0.05525 -0.03218 0.000001000.00000 63 D17 0.16627 -0.12241 0.000001000.00000 64 D18 -0.01315 0.02870 0.000001000.00000 65 D19 0.05292 -0.02252 0.000001000.00000 66 D20 0.16394 -0.11276 0.000001000.00000 67 D21 -0.01548 0.03835 0.000001000.00000 68 D22 0.00000 -0.00006 0.000001000.00000 69 D23 0.00040 -0.00240 0.000001000.00000 70 D24 0.01175 -0.00675 0.000001000.00000 71 D25 -0.01172 0.00663 0.000001000.00000 72 D26 -0.01132 0.00429 0.000001000.00000 73 D27 0.00003 -0.00007 0.000001000.00000 74 D28 -0.00037 0.00227 0.000001000.00000 75 D29 0.00004 -0.00007 0.000001000.00000 76 D30 0.01139 -0.00443 0.000001000.00000 77 D31 -0.05511 0.03215 0.000001000.00000 78 D32 -0.05286 0.02255 0.000001000.00000 79 D33 0.01328 -0.02872 0.000001000.00000 80 D34 0.01554 -0.03832 0.000001000.00000 81 D35 -0.16618 0.12238 0.000001000.00000 82 D36 -0.16392 0.11278 0.000001000.00000 83 D37 -0.05432 0.06590 0.000001000.00000 84 D38 0.01393 -0.03674 0.000001000.00000 85 D39 -0.16571 0.11802 0.000001000.00000 86 D40 -0.05245 0.07596 0.000001000.00000 87 D41 0.01580 -0.02669 0.000001000.00000 88 D42 -0.16384 0.12808 0.000001000.00000 RFO step: Lambda0=2.583887130D-06 Lambda=-2.38069612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234388 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000264 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 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R2 4.01359 0.00142 0.00000 0.00524 0.00524 4.01883 R3 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 R4 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R5 2.61383 -0.00040 0.00000 -0.00145 -0.00145 2.61238 R6 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R7 4.00870 0.00073 0.00000 0.00815 0.00815 4.01686 R8 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R9 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R10 2.61383 -0.00040 0.00000 -0.00146 -0.00146 2.61237 R11 2.03044 0.00002 0.00000 0.00012 0.00012 2.03057 R12 2.02994 -0.00004 0.00000 -0.00013 -0.00013 2.02981 R13 2.61300 -0.00099 0.00000 -0.00130 -0.00130 2.61170 R14 2.03463 -0.00025 0.00000 0.00004 0.00004 2.03467 R15 2.03026 0.00003 0.00000 0.00010 0.00010 2.03036 R16 2.02981 -0.00004 0.00000 -0.00016 -0.00016 2.02965 A1 1.80809 -0.00002 0.00000 0.00071 0.00071 1.80880 A2 2.08738 -0.00008 0.00000 -0.00054 -0.00054 2.08684 A3 2.07188 0.00007 0.00000 0.00029 0.00029 2.07217 A4 1.76441 0.00017 0.00000 0.00135 0.00135 1.76576 A5 1.60184 -0.00026 0.00000 -0.00253 -0.00253 1.59931 A6 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 A7 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A8 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A9 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A10 1.80898 0.00006 0.00000 0.00016 0.00016 1.80913 A11 2.08592 -0.00005 0.00000 -0.00092 -0.00092 2.08500 A12 2.07175 0.00004 0.00000 0.00177 0.00176 2.07351 A13 1.76513 0.00010 0.00000 -0.00204 -0.00204 1.76309 A14 1.60571 -0.00032 0.00000 -0.00108 -0.00108 1.60463 A15 1.99812 0.00009 0.00000 0.00077 0.00077 1.99889 A16 1.80897 0.00006 0.00000 0.00015 0.00015 1.80912 A17 1.60571 -0.00032 0.00000 -0.00106 -0.00106 1.60465 A18 1.76513 0.00010 0.00000 -0.00204 -0.00205 1.76308 A19 2.07175 0.00004 0.00000 0.00176 0.00176 2.07351 A20 2.08592 -0.00005 0.00000 -0.00091 -0.00091 2.08501 A21 1.99812 0.00009 0.00000 0.00077 0.00077 1.99889 A22 2.11881 0.00027 0.00000 -0.00032 -0.00032 2.11849 A23 2.05025 -0.00014 0.00000 0.00040 0.00040 2.05065 A24 2.05040 -0.00013 0.00000 0.00096 0.00096 2.05136 A25 1.80809 -0.00002 0.00000 0.00071 0.00071 1.80881 A26 1.60184 -0.00026 0.00000 -0.00254 -0.00254 1.59930 A27 1.76442 0.00017 0.00000 0.00135 0.00135 1.76577 A28 2.07188 0.00007 0.00000 0.00030 0.00030 2.07218 A29 2.08737 -0.00008 0.00000 -0.00055 -0.00055 2.08683 A30 1.99931 0.00006 0.00000 0.00046 0.00046 1.99977 D1 1.12410 -0.00021 0.00000 -0.00057 -0.00056 1.12353 D2 -1.63205 -0.00019 0.00000 -0.00368 -0.00368 -1.63573 D3 3.06857 -0.00005 0.00000 0.00136 0.00136 3.06993 D4 0.31242 -0.00003 0.00000 -0.00176 -0.00176 0.31066 D5 -0.61639 0.00008 0.00000 0.00192 0.00192 -0.61446 D6 2.91065 0.00010 0.00000 -0.00120 -0.00120 2.90945 D7 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D8 -2.09670 0.00001 0.00000 0.00027 0.00027 -2.09643 D9 2.17151 -0.00002 0.00000 0.00021 0.00021 2.17172 D10 -2.17155 0.00002 0.00000 -0.00032 -0.00032 -2.17187 D11 2.01496 0.00003 0.00000 0.00000 0.00000 2.01496 D12 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D13 2.09665 -0.00001 0.00000 -0.00037 -0.00037 2.09628 D14 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00008 D15 -2.01501 -0.00003 0.00000 -0.00011 -0.00011 -2.01511 D16 -1.12453 0.00017 0.00000 0.00090 0.00090 -1.12363 D17 -3.06981 0.00003 0.00000 0.00376 0.00376 -3.06605 D18 0.62105 -0.00017 0.00000 0.00032 0.00032 0.62136 D19 1.63165 0.00015 0.00000 0.00413 0.00413 1.63579 D20 -0.31363 0.00001 0.00000 0.00700 0.00700 -0.30663 D21 -2.90596 -0.00018 0.00000 0.00355 0.00355 -2.90241 D22 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D23 2.09783 -0.00004 0.00000 0.00150 0.00149 2.09933 D24 -2.17060 -0.00001 0.00000 0.00177 0.00177 -2.16883 D25 2.17056 0.00001 0.00000 -0.00187 -0.00187 2.16868 D26 -2.01477 -0.00003 0.00000 -0.00033 -0.00033 -2.01510 D27 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D28 -2.09788 0.00004 0.00000 -0.00160 -0.00160 -2.09948 D29 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00008 D30 2.01473 0.00003 0.00000 0.00022 0.00022 2.01495 D31 1.12455 -0.00017 0.00000 -0.00084 -0.00084 1.12370 D32 -1.63164 -0.00015 0.00000 -0.00408 -0.00408 -1.63571 D33 -0.62103 0.00017 0.00000 -0.00027 -0.00027 -0.62129 D34 2.90598 0.00018 0.00000 -0.00350 -0.00350 2.90248 D35 3.06983 -0.00003 0.00000 -0.00372 -0.00372 3.06610 D36 0.31365 -0.00001 0.00000 -0.00696 -0.00696 0.30669 D37 -1.12408 0.00021 0.00000 0.00061 0.00061 -1.12347 D38 0.61640 -0.00008 0.00000 -0.00188 -0.00188 0.61452 D39 -3.06856 0.00005 0.00000 -0.00132 -0.00132 -3.06988 D40 1.63207 0.00019 0.00000 0.00372 0.00372 1.63579 D41 -2.91063 -0.00010 0.00000 0.00123 0.00123 -2.90940 D42 -0.31241 0.00003 0.00000 0.00179 0.00179 -0.31061 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.009724 0.001800 NO RMS Displacement 0.002344 0.001200 NO Predicted change in Energy=-1.061107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872624 -2.262528 -1.367206 2 6 0 0.617126 -0.958784 -1.748042 3 6 0 0.689907 0.083115 -0.842390 4 6 0 -0.862869 -0.347555 0.543867 5 6 0 -1.412530 -1.521652 0.063843 6 6 0 -0.681003 -2.693395 0.019635 7 1 0 0.743380 -3.057293 -2.077991 8 1 0 0.026101 -0.806056 -2.634974 9 1 0 -2.263023 -1.440820 -0.591452 10 1 0 0.029348 -2.888521 0.801749 11 1 0 -1.114324 -3.572428 -0.419802 12 1 0 1.627721 -2.445164 -0.625014 13 1 0 0.417567 1.074220 -1.154303 14 1 0 1.437668 0.047746 -0.071534 15 1 0 -0.168217 -0.397738 1.362131 16 1 0 -1.435074 0.560402 0.499755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382051 0.000000 3 C 2.410572 1.382410 0.000000 4 C 3.214227 2.795860 2.125629 0.000000 5 C 2.796199 2.778354 2.795849 1.382408 0.000000 6 C 2.126671 2.796193 3.214263 2.410572 1.382052 7 H 1.074044 2.128038 3.375164 4.098396 3.404937 8 H 2.108353 1.076701 2.108227 3.332495 3.140915 9 H 3.333059 3.140910 3.332438 2.108224 1.076701 10 H 2.409844 3.251278 3.459791 2.705377 2.119399 11 H 2.561518 3.404890 4.098393 3.375158 2.128032 12 H 1.074419 2.119392 2.705355 3.459666 3.251234 13 H 3.374358 2.127312 1.074127 2.558270 3.401718 14 H 2.708396 2.120630 1.074531 2.414012 3.256526 15 H 3.465555 3.256488 2.414024 1.074531 2.120625 16 H 4.096333 3.401770 2.558260 1.074127 2.127316 6 7 8 9 10 6 C 0.000000 7 H 2.561508 0.000000 8 H 3.333016 2.427506 0.000000 9 H 2.108355 3.723069 3.133528 0.000000 10 H 1.074419 2.971739 4.018425 3.048248 0.000000 11 H 1.074044 2.542837 3.722952 2.427493 1.807734 12 H 2.409854 1.807735 3.048246 4.018423 2.187925 13 H 4.096329 4.246028 2.425092 3.718574 4.436235 14 H 3.465679 3.761539 3.048397 4.022594 3.371595 15 H 2.708373 4.442824 4.022603 3.048397 2.560676 16 H 3.374363 4.947539 3.718704 2.425103 3.759096 11 12 13 14 15 11 H 0.000000 12 H 2.971809 0.000000 13 H 4.947476 3.759081 0.000000 14 H 4.442928 2.560676 1.807386 0.000000 15 H 3.761524 3.371364 2.973592 2.198345 0.000000 16 H 4.246027 4.436129 2.536177 2.973522 1.807387 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 1.063288 1.205410 -0.178428 2 6 0 1.389178 0.000221 0.414346 3 6 0 1.062861 -1.205162 -0.178634 4 6 0 -1.062768 -1.205221 -0.178700 5 6 0 -1.389176 0.000102 0.414347 6 6 0 -1.063383 1.205351 -0.178361 7 1 0 1.271355 2.123638 0.338425 8 1 0 1.566769 -0.000217 1.476299 9 1 0 -1.566759 -0.000411 1.476302 10 1 0 -1.094039 1.278885 -1.249823 11 1 0 -1.271481 2.123526 0.338572 12 1 0 1.093885 1.278862 -1.249896 13 1 0 1.268150 -2.122388 0.341272 14 1 0 1.099247 -1.281808 -1.249810 15 1 0 -1.099098 -1.281786 -1.249884 16 1 0 -1.268027 -2.122499 0.341127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5403176 3.7811529 2.3910236 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 229.1050064392 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) = -231.602763824 A.U. after 10 cycles Convg = 0.4730D-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 0.000997498 0.000223014 -0.001231478 2 6 -0.000133590 -0.000414381 0.000563159 3 6 0.000412151 0.000816950 -0.000748716 4 6 -0.000983377 0.000430053 0.000496799 5 6 0.000668344 -0.000192249 -0.000152373 6 6 -0.001306127 -0.000415913 0.000824506 7 1 -0.000036708 -0.000041699 -0.000001606 8 1 0.000066108 -0.000108016 0.000285705 9 1 0.000299584 -0.000043373 0.000077298 10 1 0.000096787 0.000063835 -0.000130377 11 1 0.000013323 -0.000028344 -0.000045515 12 1 -0.000149245 -0.000005059 0.000089319 13 1 0.000156122 0.000061121 -0.000013494 14 1 -0.000360174 -0.000267986 0.000207208 15 1 0.000300477 -0.000084254 -0.000382427 16 1 -0.000041175 0.000006300 0.000161991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306127 RMS 0.000450388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000904188 RMS 0.000201510 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 --- -0.22150 0.00599 0.00900 0.01416 0.02069 Eigenvalues --- 0.03071 0.04169 0.04685 0.05333 0.06261 Eigenvalues --- 0.06382 0.06482 0.06685 0.06813 0.07166 Eigenvalues --- 0.07881 0.07982 0.08224 0.08288 0.08692 Eigenvalues --- 0.09907 0.10158 0.14914 0.14925 0.15797 Eigenvalues --- 0.15993 0.19276 0.26398 0.36022 0.36031 Eigenvalues --- 0.36031 0.36051 0.36058 0.36058 0.36065 Eigenvalues --- 0.36167 0.36368 0.37513 0.39320 0.41043 Eigenvalues --- 0.41575 0.461611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R5 1 0.61959 -0.52777 -0.18416 -0.18413 0.17270 R10 D42 D4 D39 D3 1 0.17270 0.14257 -0.14233 0.11191 -0.11160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06460 -0.18416 0.00067 -0.22150 2 R2 -0.57945 0.61959 -0.00003 0.00599 3 R3 0.00417 0.00050 -0.00040 0.00900 4 R4 0.00346 0.00012 0.00000 0.01416 5 R5 -0.06454 0.17270 0.00000 0.02069 6 R6 -0.00001 -0.01893 -0.00041 0.03071 7 R7 0.57957 -0.52777 0.00000 0.04169 8 R8 -0.00418 0.00318 -0.00003 0.04685 9 R9 -0.00346 0.00005 0.00000 0.05333 10 R10 -0.06458 0.17270 0.00000 0.06261 11 R11 -0.00346 0.00005 0.00007 0.06382 12 R12 -0.00417 0.00317 0.00000 0.06482 13 R13 0.06455 -0.18413 0.00000 0.06685 14 R14 0.00001 -0.01892 -0.00007 0.06813 15 R15 0.00346 0.00012 -0.00026 0.07166 16 R16 0.00418 0.00050 0.00000 0.07881 17 A1 0.10815 -0.10117 0.00027 0.07982 18 A2 -0.04672 0.03295 0.00001 0.08224 19 A3 -0.02127 0.03321 0.00000 0.08288 20 A4 0.04614 0.01084 0.00000 0.08692 21 A5 0.00931 -0.06641 0.00005 0.09907 22 A6 -0.01882 0.01621 -0.00002 0.10158 23 A7 0.00000 0.05514 0.00001 0.14914 24 A8 -0.00981 -0.02045 0.00000 0.14925 25 A9 0.00981 -0.02229 0.00024 0.15797 26 A10 -0.10815 0.09172 0.00000 0.15993 27 A11 0.04657 -0.04812 0.00000 0.19276 28 A12 0.02170 -0.00793 0.00140 0.26398 29 A13 -0.04637 0.02263 0.00000 0.36022 30 A14 -0.00911 0.00791 0.00000 0.36031 31 A15 0.01902 -0.00855 0.00000 0.36031 32 A16 -0.10824 0.09171 0.00001 0.36051 33 A17 -0.00907 0.00796 0.00000 0.36058 34 A18 -0.04635 0.02254 0.00000 0.36058 35 A19 0.02174 -0.00797 0.00002 0.36065 36 A20 0.04656 -0.04808 -0.00011 0.36167 37 A21 0.01900 -0.00852 0.00000 0.36368 38 A22 0.00006 0.05510 -0.00073 0.37513 39 A23 0.00979 -0.02231 0.00000 0.39320 40 A24 -0.00982 -0.02042 0.00024 0.41043 41 A25 0.10806 -0.10109 0.00000 0.41575 42 A26 0.00935 -0.06650 -0.00015 0.46161 43 A27 0.04616 0.01089 0.000001000.00000 44 A28 -0.02123 0.03326 0.000001000.00000 45 A29 -0.04673 0.03288 0.000001000.00000 46 A30 -0.01883 0.01621 0.000001000.00000 47 D1 0.05475 -0.06972 0.000001000.00000 48 D2 0.05268 -0.10045 0.000001000.00000 49 D3 0.16598 -0.11160 0.000001000.00000 50 D4 0.16391 -0.14233 0.000001000.00000 51 D5 -0.01366 0.05841 0.000001000.00000 52 D6 -0.01573 0.02768 0.000001000.00000 53 D7 0.00000 -0.00036 0.000001000.00000 54 D8 0.00061 0.00223 0.000001000.00000 55 D9 0.01199 -0.00033 0.000001000.00000 56 D10 -0.01202 -0.00042 0.000001000.00000 57 D11 -0.01141 0.00217 0.000001000.00000 58 D12 -0.00003 -0.00039 0.000001000.00000 59 D13 -0.00065 -0.00300 0.000001000.00000 60 D14 -0.00004 -0.00041 0.000001000.00000 61 D15 0.01134 -0.00297 0.000001000.00000 62 D16 0.05474 -0.02753 0.000001000.00000 63 D17 0.16590 -0.09685 0.000001000.00000 64 D18 -0.01367 0.03430 0.000001000.00000 65 D19 0.05270 0.00357 0.000001000.00000 66 D20 0.16386 -0.06576 0.000001000.00000 67 D21 -0.01571 0.06540 0.000001000.00000 68 D22 0.00000 -0.00039 0.000001000.00000 69 D23 0.00038 0.01029 0.000001000.00000 70 D24 0.01176 0.00631 0.000001000.00000 71 D25 -0.01173 -0.00710 0.000001000.00000 72 D26 -0.01135 0.00358 0.000001000.00000 73 D27 0.00003 -0.00039 0.000001000.00000 74 D28 -0.00034 -0.01110 0.000001000.00000 75 D29 0.00004 -0.00042 0.000001000.00000 76 D30 0.01142 -0.00439 0.000001000.00000 77 D31 -0.05460 0.02785 0.000001000.00000 78 D32 -0.05263 -0.00318 0.000001000.00000 79 D33 0.01380 -0.03402 0.000001000.00000 80 D34 0.01577 -0.06505 0.000001000.00000 81 D35 -0.16580 0.09708 0.000001000.00000 82 D36 -0.16383 0.06605 0.000001000.00000 83 D37 -0.05489 0.07011 0.000001000.00000 84 D38 0.01353 -0.05807 0.000001000.00000 85 D39 -0.16608 0.11191 0.000001000.00000 86 D40 -0.05275 0.10077 0.000001000.00000 87 D41 0.01568 -0.02741 0.000001000.00000 88 D42 -0.16394 0.14257 0.000001000.00000 RFO step: Lambda0=2.027105183D-06 Lambda=-3.51324531D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379350 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61170 -0.00012 0.00000 0.00110 0.00110 2.61279 R2 4.01883 0.00090 0.00000 0.00681 0.00681 4.02564 R3 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 R4 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R5 2.61238 0.00020 0.00000 -0.00068 -0.00068 2.61169 R6 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R7 4.01686 0.00040 0.00000 0.01683 0.01683 4.03369 R8 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R9 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R10 2.61237 0.00020 0.00000 -0.00070 -0.00070 2.61167 R11 2.03057 -0.00009 0.00000 -0.00044 -0.00044 2.03013 R12 2.02981 0.00002 0.00000 0.00005 0.00005 2.02985 R13 2.61170 -0.00012 0.00000 0.00111 0.00111 2.61281 R14 2.03467 -0.00029 0.00000 -0.00073 -0.00073 2.03394 R15 2.03036 -0.00004 0.00000 -0.00018 -0.00018 2.03018 R16 2.02965 0.00004 0.00000 0.00014 0.00014 2.02979 A1 1.80880 -0.00019 0.00000 -0.00167 -0.00166 1.80714 A2 2.08684 0.00005 0.00000 0.00148 0.00148 2.08832 A3 2.07217 0.00004 0.00000 0.00057 0.00056 2.07273 A4 1.76576 0.00011 0.00000 0.00100 0.00100 1.76676 A5 1.59931 -0.00010 0.00000 -0.00495 -0.00496 1.59435 A6 1.99977 0.00000 0.00000 0.00077 0.00077 2.00054 A7 2.11849 0.00069 0.00000 0.00546 0.00544 2.12393 A8 2.05136 -0.00033 0.00000 -0.00020 -0.00023 2.05113 A9 2.05065 -0.00032 0.00000 -0.00079 -0.00083 2.04983 A10 1.80913 -0.00012 0.00000 -0.00344 -0.00343 1.80571 A11 2.08500 0.00008 0.00000 0.00144 0.00142 2.08642 A12 2.07351 -0.00002 0.00000 0.00283 0.00281 2.07632 A13 1.76309 0.00015 0.00000 -0.00337 -0.00338 1.75971 A14 1.60463 -0.00025 0.00000 -0.00491 -0.00491 1.59973 A15 1.99889 0.00004 0.00000 0.00189 0.00187 2.00075 A16 1.80912 -0.00012 0.00000 -0.00349 -0.00348 1.80565 A17 1.60465 -0.00025 0.00000 -0.00484 -0.00483 1.59981 A18 1.76308 0.00015 0.00000 -0.00343 -0.00344 1.75964 A19 2.07351 -0.00002 0.00000 0.00278 0.00276 2.07627 A20 2.08501 0.00008 0.00000 0.00150 0.00148 2.08648 A21 1.99889 0.00004 0.00000 0.00190 0.00187 2.00076 A22 2.11849 0.00069 0.00000 0.00546 0.00544 2.12393 A23 2.05065 -0.00032 0.00000 -0.00081 -0.00084 2.04981 A24 2.05136 -0.00033 0.00000 -0.00019 -0.00022 2.05114 A25 1.80881 -0.00019 0.00000 -0.00164 -0.00162 1.80718 A26 1.59930 -0.00010 0.00000 -0.00502 -0.00502 1.59428 A27 1.76577 0.00011 0.00000 0.00106 0.00106 1.76683 A28 2.07218 0.00004 0.00000 0.00062 0.00061 2.07279 A29 2.08683 0.00005 0.00000 0.00143 0.00142 2.08825 A30 1.99977 0.00000 0.00000 0.00077 0.00077 2.00053 D1 1.12353 -0.00008 0.00000 0.00294 0.00294 1.12647 D2 -1.63573 -0.00013 0.00000 -0.00989 -0.00990 -1.64563 D3 3.06993 -0.00006 0.00000 0.00372 0.00373 3.07366 D4 0.31066 -0.00010 0.00000 -0.00911 -0.00911 0.30155 D5 -0.61446 0.00013 0.00000 0.00963 0.00963 -0.60483 D6 2.90945 0.00008 0.00000 -0.00320 -0.00320 2.90625 D7 -0.00007 0.00000 0.00000 -0.00042 -0.00042 -0.00049 D8 -2.09643 0.00002 0.00000 0.00070 0.00070 -2.09573 D9 2.17172 0.00002 0.00000 0.00095 0.00094 2.17266 D10 -2.17187 -0.00002 0.00000 -0.00181 -0.00181 -2.17368 D11 2.01496 -0.00001 0.00000 -0.00069 -0.00069 2.01427 D12 -0.00008 0.00000 0.00000 -0.00045 -0.00045 -0.00052 D13 2.09628 -0.00002 0.00000 -0.00158 -0.00158 2.09471 D14 -0.00008 0.00000 0.00000 -0.00046 -0.00046 -0.00054 D15 -2.01511 0.00001 0.00000 -0.00022 -0.00021 -2.01532 D16 -1.12363 0.00005 0.00000 -0.00162 -0.00162 -1.12525 D17 -3.06605 -0.00009 0.00000 0.00430 0.00430 -3.06175 D18 0.62136 -0.00032 0.00000 -0.00857 -0.00858 0.61278 D19 1.63579 0.00009 0.00000 0.01133 0.01133 1.64711 D20 -0.30663 -0.00005 0.00000 0.01724 0.01725 -0.28938 D21 -2.90241 -0.00028 0.00000 0.00438 0.00437 -2.89803 D22 -0.00007 0.00000 0.00000 -0.00043 -0.00043 -0.00050 D23 2.09933 -0.00011 0.00000 0.00040 0.00040 2.09973 D24 -2.16883 -0.00011 0.00000 0.00078 0.00078 -2.16805 D25 2.16868 0.00011 0.00000 -0.00165 -0.00165 2.16703 D26 -2.01510 -0.00001 0.00000 -0.00083 -0.00083 -2.01593 D27 -0.00007 0.00000 0.00000 -0.00044 -0.00044 -0.00052 D28 -2.09948 0.00011 0.00000 -0.00128 -0.00129 -2.10076 D29 -0.00008 0.00000 0.00000 -0.00046 -0.00046 -0.00054 D30 2.01495 0.00001 0.00000 -0.00008 -0.00008 2.01487 D31 1.12370 -0.00005 0.00000 0.00203 0.00204 1.12574 D32 -1.63571 -0.00009 0.00000 -0.01090 -0.01090 -1.64661 D33 -0.62129 0.00032 0.00000 0.00894 0.00895 -0.61235 D34 2.90248 0.00028 0.00000 -0.00400 -0.00399 2.89848 D35 3.06610 0.00009 0.00000 -0.00396 -0.00397 3.06214 D36 0.30669 0.00005 0.00000 -0.01690 -0.01691 0.28978 D37 -1.12347 0.00008 0.00000 -0.00255 -0.00255 -1.12602 D38 0.61452 -0.00013 0.00000 -0.00928 -0.00928 0.60524 D39 -3.06988 0.00006 0.00000 -0.00340 -0.00341 -3.07329 D40 1.63579 0.00013 0.00000 0.01027 0.01027 1.64607 D41 -2.90940 -0.00008 0.00000 0.00353 0.00354 -2.90586 D42 -0.31061 0.00010 0.00000 0.00941 0.00941 -0.30120 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.015668 0.001800 NO RMS Displacement 0.003796 0.001200 NO Predicted change in Energy=-1.664586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873775 -2.264258 -1.369178 2 6 0 0.618019 -0.958984 -1.746693 3 6 0 0.693077 0.085634 -0.844918 4 6 0 -0.865927 -0.346984 0.547417 5 6 0 -1.411251 -1.521633 0.064869 6 6 0 -0.682740 -2.695910 0.019708 7 1 0 0.745021 -3.058256 -2.081024 8 1 0 0.034392 -0.804225 -2.637696 9 1 0 -2.266736 -1.441835 -0.583386 10 1 0 0.031484 -2.891412 0.798064 11 1 0 -1.117516 -3.574353 -0.419658 12 1 0 1.624903 -2.448966 -0.623613 13 1 0 0.416060 1.075484 -1.156788 14 1 0 1.436745 0.051855 -0.070366 15 1 0 -0.167650 -0.393945 1.362475 16 1 0 -1.437257 0.561337 0.499061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382631 0.000000 3 C 2.414434 1.382049 0.000000 4 C 3.221156 2.799925 2.134538 0.000000 5 C 2.798093 2.777817 2.799860 1.382039 0.000000 6 C 2.130275 2.798046 3.221404 2.414434 1.382640 7 H 1.074120 2.129518 3.378564 4.105466 3.408163 8 H 2.108412 1.076317 2.107076 3.341346 3.147763 9 H 3.340159 3.147736 3.340966 2.107055 1.076317 10 H 2.408260 3.248705 3.464086 2.709665 2.120224 11 H 2.565771 3.407823 4.105435 3.378527 2.129485 12 H 1.074326 2.120181 2.709515 3.463217 3.248412 13 H 3.377646 2.127871 1.074153 2.563440 3.402430 14 H 2.714449 2.121835 1.074297 2.417236 3.256568 15 H 3.470529 3.256297 2.417318 1.074298 2.121793 16 H 4.100632 3.402785 2.563376 1.074152 2.127901 6 7 8 9 10 6 C 0.000000 7 H 2.565711 0.000000 8 H 3.339843 2.428072 0.000000 9 H 2.108428 3.731811 3.149909 0.000000 10 H 1.074325 2.970878 4.020050 3.048195 0.000000 11 H 1.074120 2.548634 3.730978 2.427993 1.808164 12 H 2.408332 1.808168 3.048184 4.020048 2.180804 13 H 4.100600 4.248556 2.423234 3.723316 4.439100 14 H 3.471390 3.767495 3.048058 4.026174 3.375167 15 H 2.714293 4.448506 4.026229 3.048051 2.568182 16 H 3.377682 4.951831 3.724212 2.423309 3.764051 11 12 13 14 15 11 H 0.000000 12 H 2.971356 0.000000 13 H 4.951384 3.763950 0.000000 14 H 4.449230 2.568188 1.808294 0.000000 15 H 3.767392 3.373559 2.974327 2.196782 0.000000 16 H 4.248555 4.438372 2.537906 2.973837 1.808300 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 1.064818 1.207678 -0.177915 2 6 0 1.388912 0.000424 0.412992 3 6 0 1.067583 -1.206755 -0.178213 4 6 0 -1.066954 -1.207150 -0.178672 5 6 0 -1.388904 -0.000376 0.413000 6 6 0 -1.065457 1.207283 -0.177453 7 1 0 1.273904 2.125557 0.339301 8 1 0 1.574978 -0.000326 1.473104 9 1 0 -1.574931 -0.001651 1.473119 10 1 0 -1.090928 1.282105 -1.248867 11 1 0 -1.274730 2.124804 0.340326 12 1 0 1.089877 1.281934 -1.249379 13 1 0 1.269362 -2.122993 0.344853 14 1 0 1.098904 -1.286238 -1.249108 15 1 0 -1.097878 -1.286067 -1.249621 16 1 0 -1.268544 -2.123745 0.343840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309445 3.7726796 2.3838303 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 228.9171260144 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) = -231.602772126 A.U. after 10 cycles Convg = 0.5797D-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 0.000148382 0.000586183 -0.000062747 2 6 0.000920395 0.000298853 0.000063859 3 6 0.000149971 -0.000264177 -0.000997166 4 6 -0.000885469 -0.000551802 -0.000073879 5 6 -0.000088713 0.000018655 0.000965521 6 6 -0.000239738 0.000477167 0.000282740 7 1 -0.000001284 0.000176542 -0.000030985 8 1 -0.000488489 -0.000209648 0.000270156 9 1 0.000351557 0.000022323 -0.000479580 10 1 -0.000173754 -0.000039917 0.000103338 11 1 -0.000082151 0.000150980 0.000046316 12 1 0.000125224 0.000038961 -0.000162935 13 1 0.000409489 -0.000056262 -0.000154466 14 1 -0.000290466 -0.000300853 0.000205745 15 1 0.000301470 -0.000132991 -0.000321470 16 1 -0.000156424 -0.000214015 0.000345553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997166 RMS 0.000367124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000887260 RMS 0.000235756 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 --- -0.21839 0.00596 0.01177 0.01420 0.01850 Eigenvalues --- 0.02059 0.04139 0.04871 0.05319 0.06181 Eigenvalues --- 0.06279 0.06466 0.06663 0.06681 0.07101 Eigenvalues --- 0.07851 0.07878 0.08248 0.08290 0.08702 Eigenvalues --- 0.09891 0.10224 0.14993 0.14997 0.15810 Eigenvalues --- 0.15949 0.19282 0.25756 0.36022 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36075 Eigenvalues --- 0.36169 0.36368 0.37370 0.39323 0.41077 Eigenvalues --- 0.41588 0.463531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.62461 -0.53209 -0.18466 -0.18464 0.17277 R5 D42 D4 D39 D3 1 0.17276 0.13322 -0.13321 0.11061 -0.11053 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 -0.18466 -0.00022 -0.21839 2 R2 -0.57873 0.62461 0.00001 0.00596 3 R3 0.00419 0.00002 0.00017 0.01177 4 R4 0.00347 -0.00001 0.00000 0.01420 5 R5 -0.06445 0.17276 0.00037 0.01850 6 R6 0.00000 -0.01781 0.00000 0.02059 7 R7 0.58048 -0.53209 0.00000 0.04139 8 R8 -0.00416 0.00259 -0.00031 0.04871 9 R9 -0.00344 -0.00022 0.00000 0.05319 10 R10 -0.06449 0.17277 0.00006 0.06181 11 R11 -0.00344 -0.00022 0.00000 0.06279 12 R12 -0.00415 0.00259 0.00000 0.06466 13 R13 0.06464 -0.18464 0.00000 0.06663 14 R14 0.00001 -0.01780 -0.00018 0.06681 15 R15 0.00348 -0.00001 0.00014 0.07101 16 R16 0.00420 0.00002 0.00012 0.07851 17 A1 0.10755 -0.10726 0.00000 0.07878 18 A2 -0.04656 0.03557 0.00014 0.08248 19 A3 -0.02075 0.03357 0.00000 0.08290 20 A4 0.04622 0.00264 0.00000 0.08702 21 A5 0.00970 -0.06500 0.00001 0.09891 22 A6 -0.01849 0.01917 0.00027 0.10224 23 A7 0.00016 0.04773 0.00011 0.14993 24 A8 -0.00986 -0.01912 0.00000 0.14997 25 A9 0.00990 -0.01961 0.00113 0.15810 26 A10 -0.10877 0.08759 -0.00001 0.15949 27 A11 0.04580 -0.04320 0.00000 0.19282 28 A12 0.02087 -0.00624 0.00014 0.25756 29 A13 -0.04632 0.01535 0.00002 0.36022 30 A14 -0.00818 0.00031 0.00000 0.36031 31 A15 0.01842 -0.00401 0.00000 0.36031 32 A16 -0.10885 0.08763 -0.00004 0.36052 33 A17 -0.00814 0.00028 -0.00001 0.36058 34 A18 -0.04631 0.01532 -0.00001 0.36058 35 A19 0.02089 -0.00623 -0.00020 0.36075 36 A20 0.04580 -0.04322 -0.00010 0.36169 37 A21 0.01840 -0.00399 0.00000 0.36368 38 A22 0.00017 0.04773 0.00005 0.37370 39 A23 0.00991 -0.01964 0.00000 0.39323 40 A24 -0.00985 -0.01912 -0.00002 0.41077 41 A25 0.10746 -0.10720 0.00000 0.41588 42 A26 0.00974 -0.06504 -0.00175 0.46353 43 A27 0.04624 0.00263 0.000001000.00000 44 A28 -0.02072 0.03359 0.000001000.00000 45 A29 -0.04656 0.03554 0.000001000.00000 46 A30 -0.01850 0.01918 0.000001000.00000 47 D1 0.05567 -0.05518 0.000001000.00000 48 D2 0.05307 -0.07786 0.000001000.00000 49 D3 0.16690 -0.11053 0.000001000.00000 50 D4 0.16431 -0.13321 0.000001000.00000 51 D5 -0.01293 0.07470 0.000001000.00000 52 D6 -0.01553 0.05202 0.000001000.00000 53 D7 -0.00002 -0.00002 0.000001000.00000 54 D8 0.00084 0.00181 0.000001000.00000 55 D9 0.01202 -0.00316 0.000001000.00000 56 D10 -0.01206 0.00311 0.000001000.00000 57 D11 -0.01120 0.00494 0.000001000.00000 58 D12 -0.00003 -0.00004 0.000001000.00000 59 D13 -0.00090 -0.00187 0.000001000.00000 60 D14 -0.00003 -0.00004 0.000001000.00000 61 D15 0.01114 -0.00502 0.000001000.00000 62 D16 0.05325 -0.04292 0.000001000.00000 63 D17 0.16513 -0.10274 0.000001000.00000 64 D18 -0.01493 0.00806 0.000001000.00000 65 D19 0.05187 -0.02018 0.000001000.00000 66 D20 0.16375 -0.08000 0.000001000.00000 67 D21 -0.01631 0.03080 0.000001000.00000 68 D22 0.00002 -0.00007 0.000001000.00000 69 D23 0.00051 0.00873 0.000001000.00000 70 D24 0.01184 0.00659 0.000001000.00000 71 D25 -0.01179 -0.00672 0.000001000.00000 72 D26 -0.01130 0.00209 0.000001000.00000 73 D27 0.00003 -0.00005 0.000001000.00000 74 D28 -0.00046 -0.00886 0.000001000.00000 75 D29 0.00004 -0.00006 0.000001000.00000 76 D30 0.01137 -0.00220 0.000001000.00000 77 D31 -0.05310 0.04291 0.000001000.00000 78 D32 -0.05180 0.02022 0.000001000.00000 79 D33 0.01506 -0.00806 0.000001000.00000 80 D34 0.01637 -0.03075 0.000001000.00000 81 D35 -0.16503 0.10273 0.000001000.00000 82 D36 -0.16373 0.08004 0.000001000.00000 83 D37 -0.05582 0.05528 0.000001000.00000 84 D38 0.01280 -0.07462 0.000001000.00000 85 D39 -0.16701 0.11061 0.000001000.00000 86 D40 -0.05314 0.07789 0.000001000.00000 87 D41 0.01548 -0.05200 0.000001000.00000 88 D42 -0.16433 0.13322 0.000001000.00000 RFO step: Lambda0=2.286662773D-07 Lambda=-2.90091722D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279941 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61279 -0.00065 0.00000 -0.00100 -0.00100 2.61179 R2 4.02564 0.00053 0.00000 0.00622 0.00622 4.03186 R3 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 R4 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R5 2.61169 -0.00089 0.00000 -0.00091 -0.00091 2.61078 R6 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R7 4.03369 0.00080 0.00000 0.00485 0.00485 4.03854 R8 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R9 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R10 2.61167 -0.00089 0.00000 -0.00091 -0.00091 2.61076 R11 2.03013 -0.00004 0.00000 -0.00020 -0.00020 2.02993 R12 2.02985 -0.00011 0.00000 -0.00031 -0.00031 2.02954 R13 2.61281 -0.00065 0.00000 -0.00100 -0.00100 2.61181 R14 2.03394 0.00001 0.00000 0.00029 0.00029 2.03423 R15 2.03018 -0.00003 0.00000 -0.00010 -0.00010 2.03008 R16 2.02979 -0.00011 0.00000 -0.00026 -0.00026 2.02953 A1 1.80714 0.00011 0.00000 -0.00123 -0.00124 1.80590 A2 2.08832 -0.00012 0.00000 0.00009 0.00009 2.08841 A3 2.07273 -0.00002 0.00000 0.00027 0.00027 2.07301 A4 1.76676 0.00000 0.00000 -0.00208 -0.00208 1.76468 A5 1.59435 0.00010 0.00000 0.00124 0.00124 1.59559 A6 2.00054 0.00003 0.00000 0.00079 0.00079 2.00133 A7 2.12393 -0.00026 0.00000 -0.00207 -0.00207 2.12186 A8 2.05113 0.00006 0.00000 0.00017 0.00017 2.05130 A9 2.04983 0.00014 0.00000 0.00083 0.00083 2.05066 A10 1.80571 0.00008 0.00000 -0.00097 -0.00097 1.80474 A11 2.08642 -0.00004 0.00000 0.00072 0.00072 2.08713 A12 2.07632 -0.00005 0.00000 0.00005 0.00005 2.07637 A13 1.75971 0.00019 0.00000 -0.00071 -0.00070 1.75901 A14 1.59973 -0.00023 0.00000 -0.00182 -0.00182 1.59791 A15 2.00075 0.00007 0.00000 0.00101 0.00100 2.00175 A16 1.80565 0.00008 0.00000 -0.00097 -0.00097 1.80468 A17 1.59981 -0.00022 0.00000 -0.00180 -0.00180 1.59801 A18 1.75964 0.00019 0.00000 -0.00072 -0.00072 1.75892 A19 2.07627 -0.00006 0.00000 0.00004 0.00004 2.07630 A20 2.08648 -0.00004 0.00000 0.00073 0.00073 2.08721 A21 2.00076 0.00007 0.00000 0.00101 0.00101 2.00177 A22 2.12393 -0.00026 0.00000 -0.00207 -0.00207 2.12186 A23 2.04981 0.00014 0.00000 0.00084 0.00084 2.05064 A24 2.05114 0.00005 0.00000 0.00017 0.00017 2.05131 A25 1.80718 0.00011 0.00000 -0.00123 -0.00123 1.80595 A26 1.59428 0.00010 0.00000 0.00122 0.00123 1.59550 A27 1.76683 0.00000 0.00000 -0.00206 -0.00206 1.76477 A28 2.07279 -0.00002 0.00000 0.00028 0.00028 2.07307 A29 2.08825 -0.00012 0.00000 0.00008 0.00008 2.08833 A30 2.00053 0.00003 0.00000 0.00079 0.00079 2.00132 D1 1.12647 -0.00005 0.00000 0.00340 0.00340 1.12988 D2 -1.64563 0.00013 0.00000 0.00646 0.00646 -1.63918 D3 3.07366 -0.00003 0.00000 -0.00001 -0.00002 3.07364 D4 0.30155 0.00014 0.00000 0.00304 0.00304 0.30459 D5 -0.60483 -0.00023 0.00000 0.00258 0.00258 -0.60225 D6 2.90625 -0.00006 0.00000 0.00563 0.00563 2.91188 D7 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 D8 -2.09573 -0.00003 0.00000 -0.00045 -0.00045 -2.09619 D9 2.17266 -0.00009 0.00000 -0.00130 -0.00129 2.17137 D10 -2.17368 0.00009 0.00000 0.00128 0.00128 -2.17240 D11 2.01427 0.00006 0.00000 0.00083 0.00083 2.01510 D12 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D13 2.09471 0.00003 0.00000 0.00043 0.00043 2.09514 D14 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D15 -2.01532 -0.00006 0.00000 -0.00086 -0.00085 -2.01618 D16 -1.12525 0.00006 0.00000 -0.00353 -0.00353 -1.12879 D17 -3.06175 -0.00021 0.00000 -0.00232 -0.00232 -3.06406 D18 0.61278 -0.00018 0.00000 -0.00626 -0.00626 0.60652 D19 1.64711 -0.00013 0.00000 -0.00671 -0.00671 1.64040 D20 -0.28938 -0.00040 0.00000 -0.00550 -0.00550 -0.29488 D21 -2.89803 -0.00037 0.00000 -0.00944 -0.00944 -2.90748 D22 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D23 2.09973 -0.00011 0.00000 -0.00066 -0.00066 2.09907 D24 -2.16805 -0.00006 0.00000 -0.00012 -0.00012 -2.16817 D25 2.16703 0.00007 0.00000 0.00011 0.00011 2.16714 D26 -2.01593 -0.00004 0.00000 -0.00055 -0.00055 -2.01648 D27 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053 D28 -2.10076 0.00011 0.00000 0.00064 0.00064 -2.10012 D29 -0.00054 0.00000 0.00000 -0.00001 -0.00001 -0.00055 D30 2.01487 0.00005 0.00000 0.00052 0.00052 2.01540 D31 1.12574 -0.00006 0.00000 0.00353 0.00353 1.12927 D32 -1.64661 0.00013 0.00000 0.00671 0.00671 -1.63990 D33 -0.61235 0.00018 0.00000 0.00625 0.00625 -0.60610 D34 2.89848 0.00036 0.00000 0.00943 0.00943 2.90791 D35 3.06214 0.00021 0.00000 0.00230 0.00230 3.06443 D36 0.28978 0.00040 0.00000 0.00548 0.00548 0.29526 D37 -1.12602 0.00004 0.00000 -0.00340 -0.00340 -1.12942 D38 0.60524 0.00023 0.00000 -0.00258 -0.00258 0.60266 D39 -3.07329 0.00003 0.00000 0.00000 0.00000 -3.07328 D40 1.64607 -0.00013 0.00000 -0.00645 -0.00644 1.63962 D41 -2.90586 0.00006 0.00000 -0.00563 -0.00563 -2.91149 D42 -0.30120 -0.00015 0.00000 -0.00305 -0.00305 -0.30424 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.012779 0.001800 NO RMS Displacement 0.002800 0.001200 NO Predicted change in Energy=-1.440343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875328 -2.262734 -1.369494 2 6 0 0.616824 -0.958782 -1.747763 3 6 0 0.694187 0.084919 -0.845861 4 6 0 -0.866689 -0.348220 0.548149 5 6 0 -1.412250 -1.521374 0.063624 6 6 0 -0.683597 -2.695054 0.021535 7 1 0 0.745301 -3.057799 -2.079704 8 1 0 0.027630 -0.805744 -2.635579 9 1 0 -2.263820 -1.440670 -0.589909 10 1 0 0.029562 -2.889286 0.801112 11 1 0 -1.116429 -3.573663 -0.419076 12 1 0 1.627321 -2.445623 -0.624427 13 1 0 0.417560 1.075258 -1.155954 14 1 0 1.436686 0.048476 -0.070454 15 1 0 -0.166736 -0.397070 1.361520 16 1 0 -1.436478 0.560913 0.500555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382100 0.000000 3 C 2.412152 1.381566 0.000000 4 C 3.221388 2.800858 2.137103 0.000000 5 C 2.799367 2.777548 2.800790 1.381555 0.000000 6 C 2.133568 2.799312 3.221633 2.412152 1.382111 7 H 1.073980 2.128981 3.376634 4.104381 3.407269 8 H 2.108171 1.076471 2.107290 3.338452 3.141828 9 H 3.337333 3.141806 3.338074 2.107272 1.076471 10 H 2.412347 3.250920 3.464123 2.706340 2.119881 11 H 2.566890 3.406930 4.104351 3.376593 2.128943 12 H 1.074275 2.119831 2.706181 3.463253 3.250638 13 H 3.375994 2.127736 1.073988 2.565064 3.402657 14 H 2.710040 2.121346 1.074192 2.417762 3.255587 15 H 3.467713 3.255322 2.417857 1.074194 2.121297 16 H 4.100551 3.403008 2.564984 1.073987 2.127773 6 7 8 9 10 6 C 0.000000 7 H 2.566815 0.000000 8 H 3.337004 2.428127 0.000000 9 H 2.108185 3.726849 3.136660 0.000000 10 H 1.074273 2.973176 4.018955 3.048447 0.000000 11 H 1.073981 2.547516 3.726007 2.428034 1.808459 12 H 2.412432 1.808465 3.048434 4.018967 2.186740 13 H 4.100522 4.247691 2.424769 3.720228 4.438272 14 H 3.468576 3.763514 3.048770 4.022578 3.371954 15 H 2.709877 4.444469 4.022635 3.048760 2.561979 16 H 3.376035 4.951058 3.721116 2.424859 3.760783 11 12 13 14 15 11 H 0.000000 12 H 2.973686 0.000000 13 H 4.950613 3.760671 0.000000 14 H 4.445202 2.561983 1.808649 0.000000 15 H 3.763401 3.370341 2.974361 2.195455 0.000000 16 H 4.247691 4.437535 2.538904 2.973839 1.808656 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 1.066477 1.206473 -0.178600 2 6 0 1.388777 0.000388 0.414428 3 6 0 1.068854 -1.205678 -0.178682 4 6 0 -1.068248 -1.206055 -0.179146 5 6 0 -1.388771 -0.000392 0.414434 6 6 0 -1.067091 1.206097 -0.178133 7 1 0 1.273357 2.124875 0.338287 8 1 0 1.568348 0.000066 1.475815 9 1 0 -1.568312 -0.001231 1.475826 10 1 0 -1.093877 1.279469 -1.249563 11 1 0 -1.274159 2.124136 0.339324 12 1 0 1.092863 1.279266 -1.250081 13 1 0 1.269851 -2.122813 0.342771 14 1 0 1.098223 -1.282711 -1.249706 15 1 0 -1.097231 -1.282507 -1.250224 16 1 0 -1.269053 -2.123551 0.341744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356164 3.7680222 2.3845356 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 228.9327412482 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) = -231.602791216 A.U. after 10 cycles Convg = 0.9464D-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 -0.000097932 0.000018567 -0.000075889 2 6 0.000613973 0.000282874 0.000286027 3 6 -0.000123318 0.000093234 -0.000852718 4 6 -0.000833354 -0.000104005 -0.000218086 5 6 0.000148291 0.000151187 0.000701925 6 6 -0.000069620 0.000026304 -0.000103262 7 1 0.000044892 0.000055399 -0.000049695 8 1 -0.000134883 -0.000110452 0.000227818 9 1 0.000258212 -0.000001854 -0.000122926 10 1 -0.000116747 -0.000070408 0.000090046 11 1 -0.000066087 0.000021071 0.000054777 12 1 0.000116830 -0.000010219 -0.000118741 13 1 0.000360249 0.000053863 -0.000113013 14 1 -0.000109170 -0.000197848 0.000097662 15 1 0.000156343 -0.000119647 -0.000138555 16 1 -0.000147680 -0.000088065 0.000334632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852718 RMS 0.000260275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000685252 RMS 0.000144680 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 --- -0.21888 0.00600 0.01420 0.01423 0.01557 Eigenvalues --- 0.02062 0.04143 0.04780 0.05318 0.06242 Eigenvalues --- 0.06282 0.06464 0.06653 0.06704 0.07151 Eigenvalues --- 0.07836 0.07882 0.08263 0.08287 0.08697 Eigenvalues --- 0.09885 0.10271 0.14975 0.14977 0.15823 Eigenvalues --- 0.15933 0.19260 0.25729 0.36020 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36077 Eigenvalues --- 0.36177 0.36368 0.37360 0.39328 0.41091 Eigenvalues --- 0.41581 0.464421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R1 R13 R10 1 0.60397 -0.55441 -0.18308 -0.18308 0.17551 R5 D4 D42 D3 D39 1 0.17547 -0.13404 0.13385 -0.11203 0.11191 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 -0.18308 -0.00033 -0.21888 2 R2 -0.57874 0.60397 0.00000 0.00600 3 R3 0.00419 0.00043 0.00013 0.01420 4 R4 0.00347 0.00013 -0.00001 0.01423 5 R5 -0.06449 0.17547 0.00033 0.01557 6 R6 0.00000 -0.01766 0.00000 0.02062 7 R7 0.58017 -0.55441 0.00000 0.04143 8 R8 -0.00417 0.00311 -0.00015 0.04780 9 R9 -0.00344 0.00016 0.00000 0.05318 10 R10 -0.06453 0.17551 -0.00004 0.06242 11 R11 -0.00344 0.00015 0.00000 0.06282 12 R12 -0.00416 0.00311 0.00000 0.06464 13 R13 0.06466 -0.18308 0.00000 0.06653 14 R14 0.00001 -0.01765 0.00001 0.06704 15 R15 0.00348 0.00014 -0.00003 0.07151 16 R16 0.00420 0.00043 0.00008 0.07836 17 A1 0.10767 -0.10398 0.00000 0.07882 18 A2 -0.04626 0.03461 0.00002 0.08263 19 A3 -0.02070 0.03219 0.00000 0.08287 20 A4 0.04611 0.00579 0.00000 0.08697 21 A5 0.00967 -0.06307 0.00001 0.09885 22 A6 -0.01842 0.01672 0.00003 0.10271 23 A7 0.00013 0.04748 0.00002 0.14975 24 A8 -0.00990 -0.01866 0.00000 0.14977 25 A9 0.00994 -0.01993 0.00056 0.15823 26 A10 -0.10866 0.09122 0.00000 0.15933 27 A11 0.04560 -0.04456 0.00000 0.19260 28 A12 0.02061 -0.00805 0.00076 0.25729 29 A13 -0.04614 0.01767 0.00000 0.36020 30 A14 -0.00841 0.00723 0.00000 0.36031 31 A15 0.01824 -0.00700 0.00000 0.36031 32 A16 -0.10875 0.09131 0.00000 0.36052 33 A17 -0.00837 0.00712 0.00000 0.36058 34 A18 -0.04612 0.01774 0.00000 0.36058 35 A19 0.02063 -0.00798 -0.00003 0.36077 36 A20 0.04559 -0.04465 -0.00001 0.36177 37 A21 0.01823 -0.00699 0.00000 0.36368 38 A22 0.00014 0.04749 -0.00025 0.37360 39 A23 0.00994 -0.01997 0.00000 0.39328 40 A24 -0.00989 -0.01864 0.00040 0.41091 41 A25 0.10758 -0.10396 0.00000 0.41581 42 A26 0.00972 -0.06303 -0.00068 0.46442 43 A27 0.04613 0.00569 0.000001000.00000 44 A28 -0.02068 0.03216 0.000001000.00000 45 A29 -0.04626 0.03465 0.000001000.00000 46 A30 -0.01844 0.01673 0.000001000.00000 47 D1 0.05567 -0.06254 0.000001000.00000 48 D2 0.05315 -0.08455 0.000001000.00000 49 D3 0.16688 -0.11203 0.000001000.00000 50 D4 0.16436 -0.13404 0.000001000.00000 51 D5 -0.01306 0.06362 0.000001000.00000 52 D6 -0.01558 0.04162 0.000001000.00000 53 D7 -0.00002 0.00030 0.000001000.00000 54 D8 0.00070 0.00255 0.000001000.00000 55 D9 0.01181 -0.00086 0.000001000.00000 56 D10 -0.01186 0.00146 0.000001000.00000 57 D11 -0.01114 0.00371 0.000001000.00000 58 D12 -0.00003 0.00031 0.000001000.00000 59 D13 -0.00075 -0.00193 0.000001000.00000 60 D14 -0.00003 0.00032 0.000001000.00000 61 D15 0.01108 -0.00308 0.000001000.00000 62 D16 0.05370 -0.03646 0.000001000.00000 63 D17 0.16545 -0.10114 0.000001000.00000 64 D18 -0.01471 0.02426 0.000001000.00000 65 D19 0.05219 -0.01421 0.000001000.00000 66 D20 0.16393 -0.07888 0.000001000.00000 67 D21 -0.01623 0.04652 0.000001000.00000 68 D22 0.00002 0.00024 0.000001000.00000 69 D23 0.00051 0.00959 0.000001000.00000 70 D24 0.01175 0.00616 0.000001000.00000 71 D25 -0.01170 -0.00562 0.000001000.00000 72 D26 -0.01120 0.00373 0.000001000.00000 73 D27 0.00003 0.00030 0.000001000.00000 74 D28 -0.00046 -0.00904 0.000001000.00000 75 D29 0.00004 0.00030 0.000001000.00000 76 D30 0.01127 -0.00312 0.000001000.00000 77 D31 -0.05356 0.03615 0.000001000.00000 78 D32 -0.05212 0.01396 0.000001000.00000 79 D33 0.01484 -0.02450 0.000001000.00000 80 D34 0.01628 -0.04670 0.000001000.00000 81 D35 -0.16535 0.10093 0.000001000.00000 82 D36 -0.16391 0.07874 0.000001000.00000 83 D37 -0.05582 0.06234 0.000001000.00000 84 D38 0.01292 -0.06379 0.000001000.00000 85 D39 -0.16698 0.11191 0.000001000.00000 86 D40 -0.05322 0.08428 0.000001000.00000 87 D41 0.01552 -0.04184 0.000001000.00000 88 D42 -0.16438 0.13385 0.000001000.00000 RFO step: Lambda0=5.031483451D-07 Lambda=-1.44798028D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178749 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61179 -0.00006 0.00000 -0.00060 -0.00060 2.61119 R2 4.03186 0.00023 0.00000 0.00842 0.00842 4.04028 R3 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02942 R4 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R5 2.61078 -0.00044 0.00000 -0.00069 -0.00069 2.61009 R6 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R7 4.03854 0.00069 0.00000 0.00789 0.00789 4.04643 R8 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R9 2.02993 0.00000 0.00000 -0.00004 -0.00004 2.02989 R10 2.61076 -0.00044 0.00000 -0.00069 -0.00069 2.61007 R11 2.02993 0.00000 0.00000 -0.00003 -0.00003 2.02990 R12 2.02954 -0.00001 0.00000 -0.00010 -0.00010 2.02944 R13 2.61181 -0.00006 0.00000 -0.00059 -0.00059 2.61122 R14 2.03423 -0.00013 0.00000 -0.00020 -0.00020 2.03403 R15 2.03008 0.00000 0.00000 0.00000 0.00000 2.03008 R16 2.02953 -0.00001 0.00000 -0.00010 -0.00010 2.02943 A1 1.80590 0.00001 0.00000 -0.00183 -0.00183 1.80408 A2 2.08841 -0.00006 0.00000 0.00031 0.00031 2.08872 A3 2.07301 0.00000 0.00000 0.00081 0.00081 2.07382 A4 1.76468 0.00008 0.00000 -0.00133 -0.00133 1.76335 A5 1.59559 0.00006 0.00000 -0.00047 -0.00047 1.59512 A6 2.00133 -0.00001 0.00000 0.00080 0.00080 2.00213 A7 2.12186 0.00027 0.00000 0.00142 0.00142 2.12328 A8 2.05130 -0.00015 0.00000 -0.00077 -0.00077 2.05053 A9 2.05066 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A10 1.80474 -0.00005 0.00000 -0.00170 -0.00170 1.80304 A11 2.08713 0.00001 0.00000 0.00115 0.00115 2.08829 A12 2.07637 -0.00008 0.00000 -0.00035 -0.00035 2.07602 A13 1.75901 0.00026 0.00000 0.00094 0.00094 1.75995 A14 1.59791 -0.00012 0.00000 -0.00265 -0.00265 1.59526 A15 2.00175 0.00002 0.00000 0.00088 0.00088 2.00264 A16 1.80468 -0.00005 0.00000 -0.00171 -0.00171 1.80297 A17 1.59801 -0.00012 0.00000 -0.00261 -0.00261 1.59540 A18 1.75892 0.00026 0.00000 0.00089 0.00089 1.75981 A19 2.07630 -0.00008 0.00000 -0.00037 -0.00038 2.07593 A20 2.08721 0.00002 0.00000 0.00119 0.00119 2.08840 A21 2.00177 0.00002 0.00000 0.00089 0.00089 2.00265 A22 2.12186 0.00027 0.00000 0.00142 0.00143 2.12328 A23 2.05064 -0.00014 0.00000 -0.00053 -0.00053 2.05012 A24 2.05131 -0.00015 0.00000 -0.00078 -0.00078 2.05053 A25 1.80595 0.00001 0.00000 -0.00181 -0.00181 1.80414 A26 1.59550 0.00006 0.00000 -0.00051 -0.00051 1.59500 A27 1.76477 0.00008 0.00000 -0.00128 -0.00128 1.76348 A28 2.07307 0.00000 0.00000 0.00084 0.00083 2.07391 A29 2.08833 -0.00006 0.00000 0.00028 0.00028 2.08860 A30 2.00132 -0.00001 0.00000 0.00080 0.00079 2.00212 D1 1.12988 -0.00009 0.00000 0.00292 0.00292 1.13279 D2 -1.63918 0.00000 0.00000 0.00268 0.00268 -1.63649 D3 3.07364 -0.00002 0.00000 0.00012 0.00012 3.07376 D4 0.30459 0.00007 0.00000 -0.00011 -0.00011 0.30447 D5 -0.60225 -0.00017 0.00000 0.00429 0.00429 -0.59796 D6 2.91188 -0.00007 0.00000 0.00406 0.00406 2.91594 D7 -0.00050 0.00000 0.00000 -0.00011 -0.00011 -0.00061 D8 -2.09619 -0.00001 0.00000 -0.00053 -0.00053 -2.09672 D9 2.17137 -0.00003 0.00000 -0.00108 -0.00108 2.17029 D10 -2.17240 0.00003 0.00000 0.00084 0.00084 -2.17155 D11 2.01510 0.00001 0.00000 0.00042 0.00042 2.01552 D12 -0.00053 0.00000 0.00000 -0.00012 -0.00012 -0.00065 D13 2.09514 0.00002 0.00000 0.00029 0.00029 2.09543 D14 -0.00055 0.00000 0.00000 -0.00013 -0.00013 -0.00068 D15 -2.01618 -0.00001 0.00000 -0.00068 -0.00067 -2.01685 D16 -1.12879 0.00012 0.00000 -0.00287 -0.00287 -1.13166 D17 -3.06406 -0.00017 0.00000 -0.00340 -0.00340 -3.06746 D18 0.60652 -0.00008 0.00000 -0.00716 -0.00716 0.59936 D19 1.64040 0.00002 0.00000 -0.00269 -0.00269 1.63771 D20 -0.29488 -0.00027 0.00000 -0.00321 -0.00321 -0.29809 D21 -2.90748 -0.00017 0.00000 -0.00698 -0.00698 -2.91446 D22 -0.00050 0.00000 0.00000 -0.00011 -0.00011 -0.00061 D23 2.09907 -0.00013 0.00000 -0.00155 -0.00155 2.09752 D24 -2.16817 -0.00010 0.00000 -0.00112 -0.00112 -2.16929 D25 2.16714 0.00011 0.00000 0.00089 0.00089 2.16803 D26 -2.01648 -0.00002 0.00000 -0.00055 -0.00055 -2.01703 D27 -0.00053 0.00000 0.00000 -0.00012 -0.00012 -0.00065 D28 -2.10012 0.00013 0.00000 0.00131 0.00131 -2.09881 D29 -0.00055 0.00000 0.00000 -0.00013 -0.00013 -0.00068 D30 2.01540 0.00002 0.00000 0.00031 0.00030 2.01570 D31 1.12927 -0.00012 0.00000 0.00297 0.00297 1.13224 D32 -1.63990 -0.00003 0.00000 0.00278 0.00278 -1.63712 D33 -0.60610 0.00008 0.00000 0.00723 0.00723 -0.59887 D34 2.90791 0.00017 0.00000 0.00704 0.00704 2.91496 D35 3.06443 0.00017 0.00000 0.00344 0.00344 3.06787 D36 0.29526 0.00027 0.00000 0.00325 0.00325 0.29851 D37 -1.12942 0.00009 0.00000 -0.00281 -0.00281 -1.13223 D38 0.60266 0.00016 0.00000 -0.00421 -0.00421 0.59844 D39 -3.07328 0.00001 0.00000 -0.00007 -0.00007 -3.07335 D40 1.63962 0.00000 0.00000 -0.00257 -0.00257 1.63705 D41 -2.91149 0.00007 0.00000 -0.00397 -0.00397 -2.91546 D42 -0.30424 -0.00008 0.00000 0.00017 0.00017 -0.30407 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.005816 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-6.985920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877311 -2.262291 -1.370550 2 6 0 0.616548 -0.958780 -1.747631 3 6 0 0.695409 0.085794 -0.847427 4 6 0 -0.868445 -0.348229 0.549376 5 6 0 -1.412109 -1.521227 0.063389 6 6 0 -0.684941 -2.695530 0.023302 7 1 0 0.745874 -3.057489 -2.080268 8 1 0 0.024552 -0.806893 -2.633648 9 1 0 -2.261446 -1.440192 -0.592825 10 1 0 0.028589 -2.889775 0.802534 11 1 0 -1.117243 -3.573631 -0.418708 12 1 0 1.628907 -2.445270 -0.625106 13 1 0 0.419946 1.076377 -1.157592 14 1 0 1.436042 0.047646 -0.070346 15 1 0 -0.166207 -0.397773 1.360710 16 1 0 -1.438387 0.560811 0.503064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381784 0.000000 3 C 2.412519 1.381203 0.000000 4 C 3.224502 2.802538 2.141279 0.000000 5 C 2.801214 2.776975 2.802452 1.381188 0.000000 6 C 2.138025 2.801139 3.224794 2.412519 1.381799 7 H 1.073925 2.128838 3.376784 4.106232 3.407676 8 H 2.107320 1.076363 2.106544 3.337583 3.138197 9 H 3.336539 3.138182 3.337132 2.106528 1.076363 10 H 2.415856 3.252350 3.467136 2.707068 2.120111 11 H 2.569797 3.407273 4.106202 3.376730 2.128785 12 H 1.074274 2.120044 2.706868 3.466087 3.252025 13 H 3.376572 2.128066 1.073936 2.569668 3.405109 14 H 2.708970 2.120789 1.074172 2.418973 3.254414 15 H 3.467728 3.254108 2.419109 1.074176 2.120722 16 H 4.103997 3.405517 2.569544 1.073933 2.128118 6 7 8 9 10 6 C 0.000000 7 H 2.569679 0.000000 8 H 3.336122 2.427286 0.000000 9 H 2.107333 3.724527 3.129187 0.000000 10 H 1.074271 2.975428 4.018179 3.048373 0.000000 11 H 1.073927 2.549193 3.723505 2.427154 1.808873 12 H 2.415980 1.808882 3.048357 4.018218 2.190151 13 H 4.103970 4.248107 2.425239 3.720477 4.441354 14 H 3.468768 3.762709 3.048452 4.019710 3.372134 15 H 2.708769 4.443682 4.019784 3.048436 2.561168 16 H 3.376626 4.953452 3.721528 2.425369 3.761415 11 12 13 14 15 11 H 0.000000 12 H 2.976094 0.000000 13 H 4.952926 3.761267 0.000000 14 H 4.444577 2.561169 1.809100 0.000000 15 H 3.762562 3.370185 2.976329 2.193974 0.000000 16 H 4.248106 4.440449 2.544993 2.975648 1.809110 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 1.068646 1.206631 -0.178805 2 6 0 1.388490 0.000404 0.414527 3 6 0 1.071003 -1.205887 -0.178587 4 6 0 -1.070276 -1.206339 -0.179157 5 6 0 -1.388485 -0.000538 0.414532 6 6 0 -1.069379 1.206180 -0.178233 7 1 0 1.274105 2.124821 0.338909 8 1 0 1.564606 0.000327 1.476384 9 1 0 -1.564581 -0.001232 1.476392 10 1 0 -1.095675 1.279948 -1.249646 11 1 0 -1.275088 2.123924 0.340178 12 1 0 1.094476 1.279682 -1.250282 13 1 0 1.272989 -2.123284 0.341914 14 1 0 1.097575 -1.281485 -1.249767 15 1 0 -1.096398 -1.281220 -1.250401 16 1 0 -1.272003 -2.124181 0.340655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344795 3.7621270 2.3820230 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 228.8693210330 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) = -231.602799383 A.U. after 10 cycles Convg = 0.7967D-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 -0.000368220 -0.000096286 0.000270746 2 6 0.000488025 0.000330953 0.000112470 3 6 -0.000165974 -0.000078179 -0.000471831 4 6 -0.000415438 -0.000147751 -0.000247627 5 6 -0.000023068 0.000184643 0.000568242 6 6 0.000311376 0.000092513 -0.000338282 7 1 0.000071363 0.000045734 -0.000045853 8 1 -0.000020804 -0.000045680 0.000035085 9 1 0.000047942 -0.000025966 -0.000026036 10 1 -0.000153282 -0.000084963 0.000091040 11 1 -0.000059197 0.000004816 0.000077891 12 1 0.000123797 -0.000014284 -0.000157662 13 1 0.000244948 0.000016461 -0.000075284 14 1 0.000001448 -0.000056169 -0.000002020 15 1 0.000012376 -0.000046627 -0.000011430 16 1 -0.000095294 -0.000079215 0.000220551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568242 RMS 0.000199438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000515531 RMS 0.000100214 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 --- -0.21837 0.00602 0.01426 0.01603 0.01960 Eigenvalues --- 0.02062 0.04132 0.04995 0.05313 0.06289 Eigenvalues --- 0.06292 0.06460 0.06642 0.06690 0.07222 Eigenvalues --- 0.07801 0.07880 0.08238 0.08284 0.08698 Eigenvalues --- 0.09873 0.10289 0.14492 0.14980 0.14981 Eigenvalues --- 0.15904 0.19254 0.23870 0.36018 0.36031 Eigenvalues --- 0.36031 0.36052 0.36058 0.36058 0.36076 Eigenvalues --- 0.36185 0.36368 0.37184 0.39332 0.40661 Eigenvalues --- 0.41584 0.462461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60659 -0.55708 0.18094 0.18090 -0.17911 R5 D4 D42 D3 D39 1 -0.17902 0.12629 -0.12546 0.11411 -0.11336 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06470 0.18090 0.00045 -0.21837 2 R2 -0.57888 -0.55708 0.00000 0.00602 3 R3 0.00418 -0.00088 0.00000 0.01426 4 R4 0.00347 -0.00027 -0.00005 0.01603 5 R5 -0.06453 -0.17902 0.00008 0.01960 6 R6 0.00000 0.01745 0.00000 0.02062 7 R7 0.57997 0.60659 0.00000 0.04132 8 R8 -0.00417 -0.00359 -0.00006 0.04995 9 R9 -0.00345 -0.00025 0.00000 0.05313 10 R10 -0.06457 -0.17911 0.00002 0.06289 11 R11 -0.00344 -0.00023 0.00000 0.06292 12 R12 -0.00416 -0.00360 0.00000 0.06460 13 R13 0.06466 0.18094 0.00000 0.06642 14 R14 0.00001 0.01744 -0.00006 0.06690 15 R15 0.00347 -0.00030 -0.00002 0.07222 16 R16 0.00419 -0.00086 0.00009 0.07801 17 A1 0.10781 0.09870 0.00000 0.07880 18 A2 -0.04595 -0.03401 0.00003 0.08238 19 A3 -0.02049 -0.02814 0.00000 0.08284 20 A4 0.04609 -0.00820 0.00000 0.08698 21 A5 0.00948 0.05587 0.00000 0.09873 22 A6 -0.01826 -0.01303 0.00006 0.10289 23 A7 0.00009 -0.04000 0.00058 0.14492 24 A8 -0.00992 0.01650 0.00001 0.14980 25 A9 0.00995 0.01802 0.00000 0.14981 26 A10 -0.10855 -0.09749 0.00000 0.15904 27 A11 0.04550 0.04590 0.00000 0.19254 28 A12 0.02026 0.00975 0.00032 0.23870 29 A13 -0.04605 -0.01491 0.00000 0.36018 30 A14 -0.00856 -0.01675 0.00000 0.36031 31 A15 0.01807 0.01012 0.00000 0.36031 32 A16 -0.10864 -0.09771 -0.00003 0.36052 33 A17 -0.00851 -0.01634 0.00000 0.36058 34 A18 -0.04603 -0.01529 0.00000 0.36058 35 A19 0.02028 0.00949 -0.00004 0.36076 36 A20 0.04549 0.04622 -0.00003 0.36185 37 A21 0.01806 0.01015 0.00000 0.36368 38 A22 0.00009 -0.04001 -0.00007 0.37184 39 A23 0.00996 0.01808 0.00000 0.39332 40 A24 -0.00990 0.01648 0.00027 0.40661 41 A25 0.10773 0.09881 0.00000 0.41584 42 A26 0.00952 0.05556 -0.00037 0.46246 43 A27 0.04611 -0.00779 0.000001000.00000 44 A28 -0.02047 -0.02792 0.000001000.00000 45 A29 -0.04595 -0.03428 0.000001000.00000 46 A30 -0.01828 -0.01308 0.000001000.00000 47 D1 0.05542 0.07108 0.000001000.00000 48 D2 0.05302 0.08326 0.000001000.00000 49 D3 0.16678 0.11411 0.000001000.00000 50 D4 0.16439 0.12629 0.000001000.00000 51 D5 -0.01331 -0.04482 0.000001000.00000 52 D6 -0.01571 -0.03264 0.000001000.00000 53 D7 -0.00002 -0.00137 0.000001000.00000 54 D8 0.00068 -0.00473 0.000001000.00000 55 D9 0.01173 -0.00302 0.000001000.00000 56 D10 -0.01178 0.00021 0.000001000.00000 57 D11 -0.01108 -0.00315 0.000001000.00000 58 D12 -0.00003 -0.00145 0.000001000.00000 59 D13 -0.00074 0.00184 0.000001000.00000 60 D14 -0.00003 -0.00152 0.000001000.00000 61 D15 0.01102 0.00018 0.000001000.00000 62 D16 0.05394 0.02944 0.000001000.00000 63 D17 0.16572 0.09460 0.000001000.00000 64 D18 -0.01454 -0.04561 0.000001000.00000 65 D19 0.05230 0.01696 0.000001000.00000 66 D20 0.16408 0.08211 0.000001000.00000 67 D21 -0.01618 -0.05810 0.000001000.00000 68 D22 0.00003 -0.00130 0.000001000.00000 69 D23 0.00064 -0.01236 0.000001000.00000 70 D24 0.01178 -0.00742 0.000001000.00000 71 D25 -0.01173 0.00470 0.000001000.00000 72 D26 -0.01112 -0.00636 0.000001000.00000 73 D27 0.00003 -0.00142 0.000001000.00000 74 D28 -0.00058 0.00956 0.000001000.00000 75 D29 0.00004 -0.00150 0.000001000.00000 76 D30 0.01118 0.00344 0.000001000.00000 77 D31 -0.05378 -0.02814 0.000001000.00000 78 D32 -0.05222 -0.01572 0.000001000.00000 79 D33 0.01468 0.04663 0.000001000.00000 80 D34 0.01624 0.05906 0.000001000.00000 81 D35 -0.16562 -0.09378 0.000001000.00000 82 D36 -0.16406 -0.08136 0.000001000.00000 83 D37 -0.05557 -0.06989 0.000001000.00000 84 D38 0.01318 0.04579 0.000001000.00000 85 D39 -0.16689 -0.11336 0.000001000.00000 86 D40 -0.05310 -0.08199 0.000001000.00000 87 D41 0.01565 0.03368 0.000001000.00000 88 D42 -0.16441 -0.12546 0.000001000.00000 RFO step: Lambda0=9.160725333D-07 Lambda=-4.02860703D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104225 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 0.00005 0.00000 -0.00047 -0.00047 2.61072 R2 4.04028 0.00000 0.00000 0.00377 0.00377 4.04405 R3 2.02942 -0.00001 0.00000 -0.00005 -0.00005 2.02938 R4 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R5 2.61009 -0.00032 0.00000 -0.00011 -0.00011 2.60999 R6 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R7 4.04643 0.00052 0.00000 0.00210 0.00210 4.04853 R8 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02937 R9 2.02989 0.00000 0.00000 0.00004 0.00004 2.02993 R10 2.61007 -0.00032 0.00000 -0.00011 -0.00011 2.60995 R11 2.02990 0.00000 0.00000 0.00004 0.00004 2.02994 R12 2.02944 -0.00003 0.00000 -0.00008 -0.00008 2.02936 R13 2.61122 0.00005 0.00000 -0.00047 -0.00047 2.61075 R14 2.03403 -0.00002 0.00000 0.00008 0.00008 2.03411 R15 2.03008 -0.00002 0.00000 -0.00004 -0.00004 2.03004 R16 2.02943 -0.00001 0.00000 -0.00005 -0.00005 2.02938 A1 1.80408 0.00007 0.00000 -0.00015 -0.00015 1.80393 A2 2.08872 -0.00006 0.00000 -0.00029 -0.00029 2.08842 A3 2.07382 -0.00001 0.00000 0.00039 0.00039 2.07420 A4 1.76335 0.00007 0.00000 0.00008 0.00008 1.76343 A5 1.59512 0.00005 0.00000 -0.00006 -0.00006 1.59506 A6 2.00213 -0.00002 0.00000 -0.00001 -0.00001 2.00212 A7 2.12328 0.00007 0.00000 0.00029 0.00029 2.12357 A8 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05040 A9 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05031 A10 1.80304 0.00000 0.00000 0.00016 0.00016 1.80320 A11 2.08829 -0.00002 0.00000 -0.00001 -0.00001 2.08828 A12 2.07602 -0.00005 0.00000 -0.00035 -0.00035 2.07567 A13 1.75995 0.00019 0.00000 0.00158 0.00158 1.76153 A14 1.59526 -0.00005 0.00000 -0.00087 -0.00087 1.59438 A15 2.00264 -0.00001 0.00000 -0.00012 -0.00012 2.00252 A16 1.80297 0.00000 0.00000 0.00015 0.00015 1.80311 A17 1.59540 -0.00006 0.00000 -0.00085 -0.00085 1.59455 A18 1.75981 0.00019 0.00000 0.00156 0.00155 1.76137 A19 2.07593 -0.00005 0.00000 -0.00036 -0.00036 2.07556 A20 2.08840 -0.00002 0.00000 0.00001 0.00001 2.08841 A21 2.00265 -0.00001 0.00000 -0.00012 -0.00012 2.00254 A22 2.12328 0.00007 0.00000 0.00029 0.00029 2.12357 A23 2.05012 -0.00003 0.00000 0.00019 0.00019 2.05030 A24 2.05053 -0.00006 0.00000 -0.00013 -0.00013 2.05041 A25 1.80414 0.00007 0.00000 -0.00014 -0.00014 1.80401 A26 1.59500 0.00005 0.00000 -0.00009 -0.00009 1.59491 A27 1.76348 0.00007 0.00000 0.00011 0.00011 1.76360 A28 2.07391 -0.00001 0.00000 0.00040 0.00040 2.07431 A29 2.08860 -0.00006 0.00000 -0.00031 -0.00031 2.08829 A30 2.00212 -0.00002 0.00000 -0.00001 -0.00001 2.00210 D1 1.13279 -0.00009 0.00000 -0.00018 -0.00018 1.13261 D2 -1.63649 -0.00003 0.00000 -0.00129 -0.00129 -1.63778 D3 3.07376 0.00001 0.00000 -0.00032 -0.00032 3.07343 D4 0.30447 0.00008 0.00000 -0.00143 -0.00143 0.30305 D5 -0.59796 -0.00018 0.00000 -0.00015 -0.00015 -0.59811 D6 2.91594 -0.00012 0.00000 -0.00125 -0.00125 2.91469 D7 -0.00061 0.00000 0.00000 -0.00013 -0.00013 -0.00074 D8 -2.09672 -0.00001 0.00000 -0.00050 -0.00050 -2.09722 D9 2.17029 -0.00001 0.00000 -0.00048 -0.00048 2.16981 D10 -2.17155 0.00001 0.00000 0.00022 0.00022 -2.17134 D11 2.01552 0.00000 0.00000 -0.00015 -0.00015 2.01537 D12 -0.00065 0.00000 0.00000 -0.00013 -0.00013 -0.00079 D13 2.09543 0.00001 0.00000 0.00023 0.00023 2.09566 D14 -0.00068 0.00000 0.00000 -0.00014 -0.00014 -0.00082 D15 -2.01685 0.00000 0.00000 -0.00012 -0.00012 -2.01697 D16 -1.13166 0.00013 0.00000 0.00016 0.00016 -1.13150 D17 -3.06746 -0.00010 0.00000 -0.00192 -0.00192 -3.06938 D18 0.59936 0.00004 0.00000 -0.00090 -0.00090 0.59846 D19 1.63771 0.00006 0.00000 0.00119 0.00119 1.63891 D20 -0.29809 -0.00017 0.00000 -0.00088 -0.00088 -0.29898 D21 -2.91446 -0.00002 0.00000 0.00013 0.00013 -2.91432 D22 -0.00061 0.00000 0.00000 -0.00013 -0.00013 -0.00074 D23 2.09752 -0.00006 0.00000 -0.00073 -0.00073 2.09679 D24 -2.16929 -0.00006 0.00000 -0.00085 -0.00085 -2.17014 D25 2.16803 0.00006 0.00000 0.00059 0.00059 2.16861 D26 -2.01703 0.00000 0.00000 -0.00001 -0.00001 -2.01704 D27 -0.00065 0.00000 0.00000 -0.00013 -0.00013 -0.00078 D28 -2.09881 0.00007 0.00000 0.00046 0.00046 -2.09835 D29 -0.00068 0.00000 0.00000 -0.00014 -0.00014 -0.00082 D30 2.01570 0.00001 0.00000 -0.00026 -0.00026 2.01544 D31 1.13224 -0.00013 0.00000 -0.00004 -0.00004 1.13221 D32 -1.63712 -0.00006 0.00000 -0.00107 -0.00108 -1.63819 D33 -0.59887 -0.00005 0.00000 0.00100 0.00100 -0.59786 D34 2.91496 0.00002 0.00000 -0.00004 -0.00004 2.91492 D35 3.06787 0.00010 0.00000 0.00201 0.00201 3.06988 D36 0.29851 0.00017 0.00000 0.00097 0.00097 0.29948 D37 -1.13223 0.00009 0.00000 0.00031 0.00031 -1.13192 D38 0.59844 0.00018 0.00000 0.00025 0.00025 0.59870 D39 -3.07335 -0.00002 0.00000 0.00041 0.00041 -3.07294 D40 1.63705 0.00003 0.00000 0.00141 0.00141 1.63846 D41 -2.91546 0.00012 0.00000 0.00136 0.00136 -2.91411 D42 -0.30407 -0.00008 0.00000 0.00152 0.00152 -0.30256 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-1.556365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878115 -2.261910 -1.371050 2 6 0 0.617199 -0.958660 -1.748011 3 6 0 0.695556 0.086075 -0.848038 4 6 0 -0.869026 -0.348218 0.549571 5 6 0 -1.412553 -1.521378 0.063991 6 6 0 -0.685673 -2.695571 0.024008 7 1 0 0.746611 -3.056885 -2.080966 8 1 0 0.026185 -0.806953 -2.634768 9 1 0 -2.262618 -1.440887 -0.591418 10 1 0 0.027883 -2.890244 0.803078 11 1 0 -1.118287 -3.573406 -0.418164 12 1 0 1.629616 -2.445205 -0.625618 13 1 0 0.421590 1.076788 -1.158970 14 1 0 1.435598 0.047565 -0.070381 15 1 0 -0.166009 -0.397896 1.360250 16 1 0 -1.439787 0.560335 0.504759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412447 1.381145 0.000000 4 C 3.225446 2.803638 2.142391 0.000000 5 C 2.802658 2.778470 2.803538 1.381127 0.000000 6 C 2.140019 2.802568 3.225804 2.412447 1.381551 7 H 1.073899 2.128416 3.376524 4.106931 3.408902 8 H 2.107052 1.076406 2.106647 3.339439 3.140648 9 H 3.338580 3.140637 3.338902 2.106627 1.076406 10 H 2.417547 3.253669 3.468494 2.707510 2.120118 11 H 2.571700 3.408417 4.106900 3.376460 2.128353 12 H 1.074252 2.120039 2.707270 3.467223 3.253277 13 H 3.376433 2.127976 1.073895 2.572050 3.407371 14 H 2.708542 2.120543 1.074195 2.419149 3.254475 15 H 3.467671 3.254099 2.419310 1.074199 2.120465 16 H 4.105654 3.407859 2.571900 1.073892 2.128038 6 7 8 9 10 6 C 0.000000 7 H 2.571556 0.000000 8 H 3.338069 2.426500 0.000000 9 H 2.107069 3.726347 3.133013 0.000000 10 H 1.074249 2.976919 4.019812 3.048221 0.000000 11 H 1.073902 2.551382 3.725106 2.426345 1.808825 12 H 2.417697 1.808836 3.048202 4.019865 2.191981 13 H 4.105626 4.247702 2.425450 3.723678 4.443195 14 H 3.468933 3.762281 3.048397 4.020420 3.372731 15 H 2.708303 4.443542 4.020502 3.048378 2.561217 16 H 3.376497 4.954854 3.724940 2.425602 3.761588 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 4.954223 3.761413 0.000000 14 H 4.444628 2.561216 1.809016 0.000000 15 H 3.762108 3.370373 2.977656 2.193237 0.000000 16 H 4.247701 4.442100 2.549400 2.976837 1.809028 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 1.069562 1.206578 -0.178854 2 6 0 1.389237 0.000533 0.414358 3 6 0 1.071641 -1.205868 -0.178340 4 6 0 -1.070750 -1.206422 -0.179030 5 6 0 -1.389233 -0.000616 0.414361 6 6 0 -1.070457 1.206025 -0.178161 7 1 0 1.275088 2.124555 0.339159 8 1 0 1.566516 0.000782 1.476065 9 1 0 -1.566496 -0.001119 1.476072 10 1 0 -1.096720 1.280343 -1.249514 11 1 0 -1.276294 2.123461 0.340691 12 1 0 1.095261 1.280031 -1.250284 13 1 0 1.275304 -2.123146 0.341633 14 1 0 1.097338 -1.281185 -1.249583 15 1 0 -1.095899 -1.280874 -1.250350 16 1 0 -1.274095 -2.124239 0.340110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351030 3.7578451 2.3802990 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 228.8292597380 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) = -231.602801359 A.U. after 10 cycles Convg = 0.1465D-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 -0.000334196 -0.000202904 0.000255385 2 6 0.000327411 0.000292430 0.000020495 3 6 -0.000156590 -0.000034684 -0.000257638 4 6 -0.000225750 -0.000053973 -0.000194930 5 6 -0.000088503 0.000172113 0.000391255 6 6 0.000326793 -0.000019187 -0.000336427 7 1 0.000055861 0.000001486 -0.000029308 8 1 -0.000026297 -0.000027241 0.000076628 9 1 0.000082548 0.000003511 -0.000020323 10 1 -0.000079953 -0.000046765 0.000047038 11 1 -0.000028987 -0.000027545 0.000054889 12 1 0.000066159 -0.000013539 -0.000084784 13 1 0.000146997 0.000038054 -0.000033793 14 1 0.000001016 -0.000033166 -0.000018780 15 1 -0.000010652 -0.000028887 -0.000007672 16 1 -0.000055857 -0.000019704 0.000137965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391255 RMS 0.000151448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259058 RMS 0.000064709 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 --- -0.20590 0.00609 0.01426 0.01646 0.02061 Eigenvalues --- 0.02735 0.04130 0.04241 0.05312 0.06253 Eigenvalues --- 0.06295 0.06429 0.06461 0.06642 0.07387 Eigenvalues --- 0.07592 0.07877 0.08220 0.08285 0.08700 Eigenvalues --- 0.09882 0.10193 0.11158 0.14986 0.14990 Eigenvalues --- 0.15903 0.19254 0.22859 0.36018 0.36031 Eigenvalues --- 0.36031 0.36050 0.36058 0.36058 0.36080 Eigenvalues --- 0.36187 0.36368 0.37086 0.39336 0.40174 Eigenvalues --- 0.41586 0.461451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.68708 -0.47371 -0.18199 -0.18173 0.17576 R1 D3 D39 A16 A10 1 0.17555 0.11052 -0.10697 -0.10263 -0.10198 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06468 0.17555 0.00038 -0.20590 2 R2 -0.57907 -0.47371 -0.00001 0.00609 3 R3 0.00418 -0.00162 0.00000 0.01426 4 R4 0.00346 -0.00016 -0.00001 0.01646 5 R5 -0.06455 -0.18173 0.00000 0.02061 6 R6 -0.00001 0.01988 0.00006 0.02735 7 R7 0.57979 0.68708 0.00000 0.04130 8 R8 -0.00417 -0.00483 -0.00016 0.04241 9 R9 -0.00345 0.00080 0.00000 0.05312 10 R10 -0.06459 -0.18199 0.00005 0.06253 11 R11 -0.00345 0.00085 0.00000 0.06295 12 R12 -0.00416 -0.00487 -0.00011 0.06429 13 R13 0.06464 0.17576 0.00000 0.06461 14 R14 0.00001 0.01987 0.00000 0.06642 15 R15 0.00347 -0.00021 -0.00001 0.07387 16 R16 0.00419 -0.00158 0.00008 0.07592 17 A1 0.10796 0.09345 0.00000 0.07877 18 A2 -0.04595 -0.04085 0.00006 0.08220 19 A3 -0.02047 -0.01811 0.00000 0.08285 20 A4 0.04610 -0.01253 0.00000 0.08700 21 A5 0.00930 0.06048 0.00001 0.09882 22 A6 -0.01825 -0.01297 0.00009 0.10193 23 A7 0.00007 -0.03409 0.00023 0.11158 24 A8 -0.00993 0.01499 0.00000 0.14986 25 A9 0.00994 0.02364 0.00001 0.14990 26 A10 -0.10842 -0.10198 0.00000 0.15903 27 A11 0.04566 0.05085 0.00000 0.19254 28 A12 0.02025 0.00008 0.00021 0.22859 29 A13 -0.04605 0.02179 0.00000 0.36018 30 A14 -0.00871 -0.03701 0.00000 0.36031 31 A15 0.01810 0.00812 0.00000 0.36031 32 A16 -0.10852 -0.10263 -0.00001 0.36050 33 A17 -0.00867 -0.03566 0.00000 0.36058 34 A18 -0.04603 0.02046 0.00000 0.36058 35 A19 0.02027 -0.00073 0.00001 0.36080 36 A20 0.04565 0.05186 -0.00003 0.36187 37 A21 0.01809 0.00824 0.00000 0.36368 38 A22 0.00005 -0.03410 -0.00010 0.37086 39 A23 0.00996 0.02364 0.00000 0.39336 40 A24 -0.00991 0.01505 0.00023 0.40174 41 A25 0.10787 0.09402 0.00000 0.41586 42 A26 0.00935 0.05924 -0.00002 0.46145 43 A27 0.04612 -0.01118 0.000001000.00000 44 A28 -0.02045 -0.01734 0.000001000.00000 45 A29 -0.04595 -0.04181 0.000001000.00000 46 A30 -0.01827 -0.01314 0.000001000.00000 47 D1 0.05513 0.07987 0.000001000.00000 48 D2 0.05288 0.06066 0.000001000.00000 49 D3 0.16656 0.11052 0.000001000.00000 50 D4 0.16432 0.09131 0.000001000.00000 51 D5 -0.01355 -0.04174 0.000001000.00000 52 D6 -0.01579 -0.06095 0.000001000.00000 53 D7 -0.00003 -0.00556 0.000001000.00000 54 D8 0.00069 -0.02018 0.000001000.00000 55 D9 0.01177 -0.01886 0.000001000.00000 56 D10 -0.01183 0.00750 0.000001000.00000 57 D11 -0.01111 -0.00712 0.000001000.00000 58 D12 -0.00003 -0.00580 0.000001000.00000 59 D13 -0.00075 0.00854 0.000001000.00000 60 D14 -0.00003 -0.00608 0.000001000.00000 61 D15 0.01105 -0.00476 0.000001000.00000 62 D16 0.05419 0.02436 0.000001000.00000 63 D17 0.16590 0.04471 0.000001000.00000 64 D18 -0.01433 -0.08056 0.000001000.00000 65 D19 0.05242 0.04182 0.000001000.00000 66 D20 0.16412 0.06216 0.000001000.00000 67 D21 -0.01610 -0.06310 0.000001000.00000 68 D22 0.00003 -0.00544 0.000001000.00000 69 D23 0.00072 -0.03340 0.000001000.00000 70 D24 0.01186 -0.03056 0.000001000.00000 71 D25 -0.01181 0.01936 0.000001000.00000 72 D26 -0.01112 -0.00860 0.000001000.00000 73 D27 0.00003 -0.00575 0.000001000.00000 74 D28 -0.00066 0.02193 0.000001000.00000 75 D29 0.00003 -0.00603 0.000001000.00000 76 D30 0.01118 -0.00318 0.000001000.00000 77 D31 -0.05403 -0.01918 0.000001000.00000 78 D32 -0.05234 -0.03677 0.000001000.00000 79 D33 0.01446 0.08478 0.000001000.00000 80 D34 0.01616 0.06719 0.000001000.00000 81 D35 -0.16579 -0.04117 0.000001000.00000 82 D36 -0.16410 -0.05876 0.000001000.00000 83 D37 -0.05529 -0.07471 0.000001000.00000 84 D38 0.01341 0.04603 0.000001000.00000 85 D39 -0.16667 -0.10697 0.000001000.00000 86 D40 -0.05296 -0.05537 0.000001000.00000 87 D41 0.01574 0.06536 0.000001000.00000 88 D42 -0.16434 -0.08764 0.000001000.00000 RFO step: Lambda0=7.180958986D-07 Lambda=-1.97670545D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053731 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00017 0.00000 0.00000 0.00000 2.61072 R2 4.04405 -0.00015 0.00000 0.00078 0.00078 4.04483 R3 2.02938 0.00001 0.00000 0.00005 0.00005 2.02942 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.60999 -0.00017 0.00000 0.00026 0.00026 2.61025 R6 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R7 4.04853 0.00026 0.00000 -0.00113 -0.00113 4.04740 R8 2.02937 0.00001 0.00000 0.00005 0.00005 2.02942 R9 2.02993 -0.00001 0.00000 0.00002 0.00002 2.02996 R10 2.60995 -0.00017 0.00000 0.00026 0.00026 2.61021 R11 2.02994 -0.00001 0.00000 0.00002 0.00002 2.02996 R12 2.02936 0.00001 0.00000 0.00005 0.00005 2.02941 R13 2.61075 0.00017 0.00000 0.00001 0.00001 2.61076 R14 2.03411 -0.00005 0.00000 -0.00007 -0.00007 2.03404 R15 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.02938 0.00001 0.00000 0.00005 0.00005 2.02943 A1 1.80393 0.00003 0.00000 0.00005 0.00005 1.80398 A2 2.08842 -0.00002 0.00000 -0.00010 -0.00010 2.08832 A3 2.07420 -0.00001 0.00000 0.00021 0.00021 2.07442 A4 1.76343 0.00004 0.00000 0.00003 0.00003 1.76346 A5 1.59506 0.00003 0.00000 0.00005 0.00005 1.59511 A6 2.00212 -0.00002 0.00000 -0.00017 -0.00017 2.00194 A7 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A8 2.05040 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A9 2.05031 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A10 1.80320 -0.00002 0.00000 0.00042 0.00042 1.80361 A11 2.08828 0.00001 0.00000 0.00006 0.00006 2.08834 A12 2.07567 -0.00004 0.00000 -0.00067 -0.00067 2.07500 A13 1.76153 0.00011 0.00000 0.00162 0.00162 1.76315 A14 1.59438 -0.00002 0.00000 -0.00005 -0.00005 1.59433 A15 2.00252 -0.00001 0.00000 -0.00043 -0.00043 2.00209 A16 1.80311 -0.00002 0.00000 0.00040 0.00040 1.80352 A17 1.59455 -0.00002 0.00000 -0.00003 -0.00003 1.59452 A18 1.76137 0.00011 0.00000 0.00159 0.00159 1.76296 A19 2.07556 -0.00004 0.00000 -0.00068 -0.00068 2.07488 A20 2.08841 0.00001 0.00000 0.00008 0.00008 2.08849 A21 2.00254 -0.00001 0.00000 -0.00043 -0.00043 2.00211 A22 2.12357 0.00009 0.00000 0.00032 0.00032 2.12389 A23 2.05030 -0.00005 0.00000 -0.00019 -0.00019 2.05012 A24 2.05041 -0.00005 0.00000 -0.00027 -0.00027 2.05013 A25 1.80401 0.00003 0.00000 0.00006 0.00006 1.80407 A26 1.59491 0.00003 0.00000 0.00003 0.00003 1.59493 A27 1.76360 0.00004 0.00000 0.00005 0.00005 1.76365 A28 2.07431 -0.00001 0.00000 0.00023 0.00023 2.07454 A29 2.08829 -0.00002 0.00000 -0.00012 -0.00012 2.08817 A30 2.00210 -0.00002 0.00000 -0.00018 -0.00018 2.00192 D1 1.13261 -0.00006 0.00000 -0.00070 -0.00070 1.13191 D2 -1.63778 0.00000 0.00000 -0.00022 -0.00022 -1.63800 D3 3.07343 0.00001 0.00000 -0.00068 -0.00068 3.07276 D4 0.30305 0.00006 0.00000 -0.00020 -0.00020 0.30285 D5 -0.59811 -0.00010 0.00000 -0.00086 -0.00086 -0.59897 D6 2.91469 -0.00005 0.00000 -0.00038 -0.00038 2.91431 D7 -0.00074 0.00000 0.00000 -0.00011 -0.00011 -0.00085 D8 -2.09722 0.00000 0.00000 -0.00037 -0.00037 -2.09759 D9 2.16981 0.00001 0.00000 -0.00020 -0.00020 2.16961 D10 -2.17134 0.00000 0.00000 -0.00003 -0.00003 -2.17137 D11 2.01537 -0.00001 0.00000 -0.00029 -0.00029 2.01508 D12 -0.00079 0.00000 0.00000 -0.00012 -0.00012 -0.00090 D13 2.09566 0.00000 0.00000 0.00013 0.00013 2.09579 D14 -0.00082 0.00000 0.00000 -0.00012 -0.00012 -0.00094 D15 -2.01697 0.00001 0.00000 0.00005 0.00005 -2.01693 D16 -1.13150 0.00008 0.00000 0.00063 0.00063 -1.13087 D17 -3.06938 -0.00005 0.00000 -0.00170 -0.00170 -3.07109 D18 0.59846 0.00004 0.00000 0.00059 0.00059 0.59905 D19 1.63891 0.00003 0.00000 0.00013 0.00013 1.63903 D20 -0.29898 -0.00011 0.00000 -0.00220 -0.00220 -0.30118 D21 -2.91432 -0.00002 0.00000 0.00009 0.00009 -2.91423 D22 -0.00074 0.00000 0.00000 -0.00011 -0.00011 -0.00085 D23 2.09679 -0.00004 0.00000 -0.00076 -0.00077 2.09603 D24 -2.17014 -0.00005 0.00000 -0.00102 -0.00102 -2.17116 D25 2.16861 0.00005 0.00000 0.00080 0.00080 2.16941 D26 -2.01704 0.00000 0.00000 0.00014 0.00014 -2.01690 D27 -0.00078 0.00000 0.00000 -0.00012 -0.00012 -0.00090 D28 -2.09835 0.00005 0.00000 0.00053 0.00053 -2.09782 D29 -0.00082 0.00000 0.00000 -0.00012 -0.00012 -0.00094 D30 2.01544 0.00000 0.00000 -0.00038 -0.00038 2.01506 D31 1.13221 -0.00008 0.00000 -0.00052 -0.00052 1.13168 D32 -1.63819 -0.00003 0.00000 -0.00003 -0.00003 -1.63823 D33 -0.59786 -0.00004 0.00000 -0.00050 -0.00050 -0.59837 D34 2.91492 0.00002 0.00000 -0.00001 -0.00001 2.91491 D35 3.06988 0.00005 0.00000 0.00178 0.00178 3.07166 D36 0.29948 0.00010 0.00000 0.00227 0.00227 0.30175 D37 -1.13192 0.00005 0.00000 0.00081 0.00081 -1.13111 D38 0.59870 0.00010 0.00000 0.00095 0.00095 0.59965 D39 -3.07294 -0.00001 0.00000 0.00075 0.00075 -3.07218 D40 1.63846 0.00000 0.00000 0.00033 0.00033 1.63879 D41 -2.91411 0.00005 0.00000 0.00048 0.00048 -2.91363 D42 -0.30256 -0.00006 0.00000 0.00028 0.00028 -0.30228 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-6.294918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878343 -2.261913 -1.371106 2 6 0 0.617553 -0.958630 -1.748040 3 6 0 0.695050 0.086353 -0.848070 4 6 0 -0.869025 -0.347856 0.549218 5 6 0 -1.412617 -1.521434 0.064338 6 6 0 -0.685817 -2.695673 0.024139 7 1 0 0.746795 -3.056797 -2.081154 8 1 0 0.026772 -0.807145 -2.634944 9 1 0 -2.262784 -1.441162 -0.590904 10 1 0 0.027689 -2.890812 0.803130 11 1 0 -1.118636 -3.573365 -0.418179 12 1 0 1.629853 -2.445528 -0.625771 13 1 0 0.422644 1.077292 -1.159747 14 1 0 1.435109 0.047713 -0.070421 15 1 0 -0.165906 -0.397774 1.359809 16 1 0 -1.440622 0.560280 0.505976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412782 1.381283 0.000000 4 C 3.225609 2.803632 2.141794 0.000000 5 C 2.803089 2.779038 2.803520 1.381263 0.000000 6 C 2.140433 2.802982 3.226021 2.412783 1.381554 7 H 1.073925 2.128374 3.376769 4.107079 3.409331 8 H 2.106848 1.076368 2.106621 3.339504 3.141365 9 H 3.339016 3.141359 3.338894 2.106599 1.076368 10 H 2.417939 3.254187 3.469199 2.708356 2.120257 11 H 2.572140 3.408772 4.107043 3.376696 2.128302 12 H 1.074247 2.120166 2.708080 3.467740 3.253740 13 H 3.376777 2.128159 1.073922 2.572940 3.408804 14 H 2.708531 2.120267 1.074206 2.418566 3.254217 15 H 3.467473 3.253782 2.418750 1.074210 2.120176 16 H 4.106800 3.409363 2.572768 1.073919 2.128229 6 7 8 9 10 6 C 0.000000 7 H 2.571973 0.000000 8 H 3.338419 2.426119 0.000000 9 H 2.106870 3.726753 3.134030 0.000000 10 H 1.074242 2.977207 4.020202 3.048127 0.000000 11 H 1.073928 2.551894 3.725317 2.425943 1.808739 12 H 2.418115 1.808751 3.048105 4.020272 2.192479 13 H 4.106768 4.247913 2.425701 3.725281 4.444629 14 H 3.468925 3.762288 3.048110 4.020207 3.373255 15 H 2.708258 4.443383 4.020294 3.048088 2.561759 16 H 3.376851 4.955934 3.726724 2.425874 3.762216 11 12 13 14 15 11 H 0.000000 12 H 2.978138 0.000000 13 H 4.955208 3.762014 0.000000 14 H 4.444633 2.561755 1.808798 0.000000 15 H 3.762089 3.370545 2.978318 2.192548 0.000000 16 H 4.247912 4.443371 2.552194 2.977379 1.808811 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 1.069704 1.206740 -0.178842 2 6 0 1.389520 0.000614 0.414129 3 6 0 1.071408 -1.206041 -0.178098 4 6 0 -1.070386 -1.206675 -0.178892 5 6 0 -1.389518 -0.000704 0.414130 6 6 0 -1.070729 1.206108 -0.178045 7 1 0 1.275256 2.124604 0.339414 8 1 0 1.567020 0.001012 1.475760 9 1 0 -1.567010 -0.001171 1.475763 10 1 0 -1.097074 1.281015 -1.249349 11 1 0 -1.276637 2.123350 0.341174 12 1 0 1.095405 1.280652 -1.250234 13 1 0 1.276789 -2.123308 0.341276 14 1 0 1.097101 -1.281102 -1.249370 15 1 0 -1.095446 -1.280743 -1.250252 16 1 0 -1.275404 -2.124561 0.339522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7574137 2.3797442 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 228.8158065540 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) = -231.602802162 A.U. after 9 cycles Convg = 0.2322D-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 -0.000248326 -0.000072418 0.000164521 2 6 0.000217471 0.000150755 0.000007892 3 6 -0.000066025 -0.000070444 -0.000132097 4 6 -0.000101775 -0.000080415 -0.000098950 5 6 -0.000051365 0.000070370 0.000247028 6 6 0.000195970 0.000051387 -0.000233772 7 1 0.000040732 0.000015612 -0.000017247 8 1 -0.000031697 -0.000014450 0.000033511 9 1 0.000038221 0.000005481 -0.000028794 10 1 -0.000042168 -0.000012823 0.000026052 11 1 -0.000020269 -0.000007659 0.000046833 12 1 0.000033897 -0.000000148 -0.000043493 13 1 0.000050515 0.000002243 -0.000013748 14 1 0.000009863 -0.000011428 -0.000005203 15 1 -0.000004958 -0.000006958 0.000008907 16 1 -0.000020085 -0.000019106 0.000038560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248326 RMS 0.000091554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131652 RMS 0.000033252 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 --- -0.19447 0.00632 0.01425 0.01588 0.01851 Eigenvalues --- 0.02061 0.03113 0.04129 0.05312 0.06229 Eigenvalues --- 0.06295 0.06310 0.06464 0.06644 0.07423 Eigenvalues --- 0.07725 0.07875 0.08225 0.08285 0.08702 Eigenvalues --- 0.09834 0.09907 0.10832 0.14985 0.14991 Eigenvalues --- 0.15906 0.19258 0.22821 0.36017 0.36031 Eigenvalues --- 0.36031 0.36049 0.36058 0.36058 0.36085 Eigenvalues --- 0.36185 0.36368 0.37080 0.39337 0.39935 Eigenvalues --- 0.41588 0.461731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63580 -0.51859 0.18191 0.18166 -0.17485 R5 A25 A1 D4 D3 1 -0.17455 0.10160 0.10084 0.09835 0.09783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06465 0.18166 0.00023 -0.19447 2 R2 -0.57929 -0.51859 0.00000 0.00632 3 R3 0.00418 -0.00028 0.00000 0.01425 4 R4 0.00346 0.00114 -0.00005 0.01588 5 R5 -0.06457 -0.17455 -0.00010 0.01851 6 R6 -0.00001 0.02119 0.00000 0.02061 7 R7 0.57962 0.63580 -0.00002 0.03113 8 R8 -0.00418 -0.00388 0.00000 0.04129 9 R9 -0.00346 0.00205 0.00000 0.05312 10 R10 -0.06461 -0.17485 -0.00004 0.06229 11 R11 -0.00345 0.00208 0.00000 0.06295 12 R12 -0.00417 -0.00390 0.00000 0.06310 13 R13 0.06461 0.18191 0.00000 0.06464 14 R14 0.00001 0.02118 0.00000 0.06644 15 R15 0.00346 0.00111 0.00000 0.07423 16 R16 0.00419 -0.00025 0.00002 0.07725 17 A1 0.10811 0.10084 0.00000 0.07875 18 A2 -0.04596 -0.04749 0.00002 0.08225 19 A3 -0.02047 -0.01867 0.00000 0.08285 20 A4 0.04611 -0.01577 0.00000 0.08702 21 A5 0.00912 0.08940 0.00005 0.09834 22 A6 -0.01826 -0.02222 0.00003 0.09907 23 A7 0.00004 -0.04461 0.00007 0.10832 24 A8 -0.00992 0.01470 0.00000 0.14985 25 A9 0.00991 0.02762 0.00000 0.14991 26 A10 -0.10827 -0.09323 0.00000 0.15906 27 A11 0.04586 0.05428 0.00000 0.19258 28 A12 0.02033 -0.02059 0.00005 0.22821 29 A13 -0.04608 0.05589 0.00000 0.36017 30 A14 -0.00890 -0.02384 0.00000 0.36031 31 A15 0.01820 -0.00369 0.00000 0.36031 32 A16 -0.10837 -0.09402 -0.00001 0.36049 33 A17 -0.00885 -0.02225 0.00000 0.36058 34 A18 -0.04606 0.05435 0.00000 0.36058 35 A19 0.02035 -0.02155 -0.00001 0.36085 36 A20 0.04586 0.05547 -0.00001 0.36185 37 A21 0.01818 -0.00355 0.00000 0.36368 38 A22 0.00001 -0.04463 -0.00002 0.37080 39 A23 0.00994 0.02753 0.00000 0.39337 40 A24 -0.00990 0.01487 -0.00009 0.39935 41 A25 0.10802 0.10160 0.00000 0.41588 42 A26 0.00917 0.08786 -0.00012 0.46173 43 A27 0.04613 -0.01418 0.000001000.00000 44 A28 -0.02045 -0.01777 0.000001000.00000 45 A29 -0.04596 -0.04861 0.000001000.00000 46 A30 -0.01827 -0.02243 0.000001000.00000 47 D1 0.05480 0.06918 0.000001000.00000 48 D2 0.05270 0.06970 0.000001000.00000 49 D3 0.16632 0.09783 0.000001000.00000 50 D4 0.16423 0.09835 0.000001000.00000 51 D5 -0.01379 -0.09106 0.000001000.00000 52 D6 -0.01589 -0.09054 0.000001000.00000 53 D7 -0.00003 -0.00700 0.000001000.00000 54 D8 0.00070 -0.03072 0.000001000.00000 55 D9 0.01182 -0.02603 0.000001000.00000 56 D10 -0.01188 0.01178 0.000001000.00000 57 D11 -0.01115 -0.01194 0.000001000.00000 58 D12 -0.00003 -0.00725 0.000001000.00000 59 D13 -0.00077 0.01611 0.000001000.00000 60 D14 -0.00003 -0.00761 0.000001000.00000 61 D15 0.01109 -0.00292 0.000001000.00000 62 D16 0.05445 0.03571 0.000001000.00000 63 D17 0.16607 0.00586 0.000001000.00000 64 D18 -0.01407 -0.05504 0.000001000.00000 65 D19 0.05253 0.03257 0.000001000.00000 66 D20 0.16415 0.00271 0.000001000.00000 67 D21 -0.01600 -0.05818 0.000001000.00000 68 D22 0.00003 -0.00684 0.000001000.00000 69 D23 0.00078 -0.05119 0.000001000.00000 70 D24 0.01193 -0.05340 0.000001000.00000 71 D25 -0.01187 0.03938 0.000001000.00000 72 D26 -0.01113 -0.00498 0.000001000.00000 73 D27 0.00003 -0.00719 0.000001000.00000 74 D28 -0.00071 0.03683 0.000001000.00000 75 D29 0.00003 -0.00752 0.000001000.00000 76 D30 0.01119 -0.00973 0.000001000.00000 77 D31 -0.05429 -0.02927 0.000001000.00000 78 D32 -0.05245 -0.02635 0.000001000.00000 79 D33 0.01421 0.06036 0.000001000.00000 80 D34 0.01605 0.06328 0.000001000.00000 81 D35 -0.16597 -0.00133 0.000001000.00000 82 D36 -0.16413 0.00159 0.000001000.00000 83 D37 -0.05496 -0.06260 0.000001000.00000 84 D38 0.01365 0.09658 0.000001000.00000 85 D39 -0.16643 -0.09321 0.000001000.00000 86 D40 -0.05278 -0.06295 0.000001000.00000 87 D41 0.01583 0.09623 0.000001000.00000 88 D42 -0.16425 -0.09356 0.000001000.00000 RFO step: Lambda0=2.605150771D-07 Lambda=-8.32225871D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030270 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00002 0.00000 -0.00011 -0.00011 2.61061 R2 4.04483 -0.00011 0.00000 -0.00099 -0.00099 4.04384 R3 2.02942 -0.00001 0.00000 0.00001 0.00001 2.02943 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.61025 -0.00013 0.00000 0.00020 0.00020 2.61045 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04740 0.00012 0.00000 -0.00268 -0.00268 4.04473 R8 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.02996 0.00000 0.00000 0.00006 0.00006 2.03001 R10 2.61021 -0.00013 0.00000 0.00021 0.00021 2.61041 R11 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R12 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02943 R13 2.61076 0.00002 0.00000 -0.00011 -0.00011 2.61064 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03002 -0.00001 0.00000 -0.00001 -0.00001 2.03001 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80398 0.00003 0.00000 0.00037 0.00037 1.80435 A2 2.08832 -0.00002 0.00000 -0.00015 -0.00015 2.08817 A3 2.07442 -0.00001 0.00000 -0.00010 -0.00010 2.07432 A4 1.76346 0.00002 0.00000 0.00031 0.00031 1.76377 A5 1.59511 0.00001 0.00000 0.00022 0.00022 1.59534 A6 2.00194 -0.00001 0.00000 -0.00022 -0.00022 2.00173 A7 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A8 2.05013 -0.00001 0.00000 -0.00016 -0.00016 2.04997 A9 2.05012 -0.00001 0.00000 -0.00010 -0.00010 2.05002 A10 1.80361 0.00000 0.00000 0.00066 0.00066 1.80427 A11 2.08834 0.00000 0.00000 -0.00022 -0.00022 2.08812 A12 2.07500 -0.00001 0.00000 -0.00044 -0.00044 2.07456 A13 1.76315 0.00004 0.00000 0.00086 0.00086 1.76401 A14 1.59433 -0.00001 0.00000 0.00052 0.00052 1.59484 A15 2.00209 0.00000 0.00000 -0.00039 -0.00039 2.00170 A16 1.80352 0.00000 0.00000 0.00068 0.00068 1.80420 A17 1.59452 -0.00001 0.00000 0.00048 0.00049 1.59500 A18 1.76296 0.00004 0.00000 0.00088 0.00088 1.76384 A19 2.07488 -0.00001 0.00000 -0.00042 -0.00042 2.07446 A20 2.08849 0.00000 0.00000 -0.00024 -0.00024 2.08825 A21 2.00211 0.00000 0.00000 -0.00039 -0.00040 2.00171 A22 2.12389 0.00001 0.00000 -0.00016 -0.00016 2.12373 A23 2.05012 -0.00001 0.00000 -0.00009 -0.00009 2.05003 A24 2.05013 -0.00001 0.00000 -0.00018 -0.00018 2.04996 A25 1.80407 0.00003 0.00000 0.00035 0.00035 1.80442 A26 1.59493 0.00001 0.00000 0.00025 0.00025 1.59518 A27 1.76365 0.00002 0.00000 0.00029 0.00029 1.76394 A28 2.07454 -0.00001 0.00000 -0.00012 -0.00012 2.07442 A29 2.08817 -0.00002 0.00000 -0.00013 -0.00013 2.08804 A30 2.00192 -0.00001 0.00000 -0.00022 -0.00022 2.00171 D1 1.13191 -0.00003 0.00000 -0.00118 -0.00118 1.13073 D2 -1.63800 0.00001 0.00000 0.00013 0.00013 -1.63786 D3 3.07276 0.00001 0.00000 -0.00060 -0.00060 3.07216 D4 0.30285 0.00005 0.00000 0.00071 0.00071 0.30356 D5 -0.59897 -0.00006 0.00000 -0.00163 -0.00163 -0.60060 D6 2.91431 -0.00002 0.00000 -0.00032 -0.00032 2.91399 D7 -0.00085 0.00000 0.00000 0.00024 0.00024 -0.00061 D8 -2.09759 0.00001 0.00000 0.00024 0.00024 -2.09735 D9 2.16961 0.00001 0.00000 0.00037 0.00037 2.16998 D10 -2.17137 0.00000 0.00000 0.00012 0.00012 -2.17124 D11 2.01508 0.00000 0.00000 0.00012 0.00012 2.01520 D12 -0.00090 0.00000 0.00000 0.00025 0.00025 -0.00065 D13 2.09579 0.00000 0.00000 0.00026 0.00026 2.09605 D14 -0.00094 0.00000 0.00000 0.00026 0.00026 -0.00069 D15 -2.01693 0.00000 0.00000 0.00038 0.00039 -2.01654 D16 -1.13087 0.00004 0.00000 0.00079 0.00079 -1.13008 D17 -3.07109 -0.00001 0.00000 -0.00064 -0.00064 -3.07172 D18 0.59905 0.00003 0.00000 0.00165 0.00165 0.60070 D19 1.63903 0.00001 0.00000 -0.00053 -0.00053 1.63851 D20 -0.30118 -0.00005 0.00000 -0.00196 -0.00196 -0.30314 D21 -2.91423 -0.00001 0.00000 0.00033 0.00033 -2.91390 D22 -0.00085 0.00000 0.00000 0.00024 0.00024 -0.00061 D23 2.09603 -0.00001 0.00000 0.00006 0.00006 2.09608 D24 -2.17116 -0.00001 0.00000 -0.00013 -0.00013 -2.17130 D25 2.16941 0.00002 0.00000 0.00063 0.00063 2.17004 D26 -2.01690 0.00000 0.00000 0.00044 0.00044 -2.01646 D27 -0.00090 0.00000 0.00000 0.00025 0.00025 -0.00065 D28 -2.09782 0.00002 0.00000 0.00044 0.00044 -2.09738 D29 -0.00094 0.00000 0.00000 0.00026 0.00026 -0.00068 D30 2.01506 0.00000 0.00000 0.00007 0.00007 2.01512 D31 1.13168 -0.00005 0.00000 -0.00103 -0.00103 1.13065 D32 -1.63823 -0.00001 0.00000 0.00029 0.00029 -1.63793 D33 -0.59837 -0.00003 0.00000 -0.00187 -0.00187 -0.60024 D34 2.91491 0.00001 0.00000 -0.00055 -0.00055 2.91436 D35 3.07166 0.00000 0.00000 0.00043 0.00043 3.07209 D36 0.30175 0.00004 0.00000 0.00175 0.00175 0.30350 D37 -1.13111 0.00003 0.00000 0.00095 0.00095 -1.13016 D38 0.59965 0.00006 0.00000 0.00142 0.00142 0.60107 D39 -3.07218 -0.00001 0.00000 0.00040 0.00040 -3.07178 D40 1.63879 -0.00001 0.00000 -0.00035 -0.00035 1.63844 D41 -2.91363 0.00002 0.00000 0.00011 0.00011 -2.91352 D42 -0.30228 -0.00005 0.00000 -0.00090 -0.00090 -0.30318 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-2.858691D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3161 1.5089 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 3.2256 1.5528 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 1.0734 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 1.5089 1.3162 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 1.5528 3.2256 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 1.5089 1.3161 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0856 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 1.3162 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 1.0747 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) 103.3604 64.1161 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6519 121.8664 112.7449 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8554 121.8244 112.8433 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0389 98.0802 111.1988 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3934 108.8113 112.311 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.703 116.3089 107.7175 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.69 124.8156 124.8101 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4637 119.6725 115.5049 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 115.5041 119.677 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3394 100.0 64.1321 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6531 112.7449 121.8691 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8889 112.8499 121.823 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0211 111.1953 98.0794 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3482 112.3125 108.8012 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.7112 107.7133 116.3077 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3339 100.0 64.1161 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3592 112.311 108.8113 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.01 111.1988 98.0802 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8818 112.8433 121.8244 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6618 112.7449 121.8664 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7124 107.7175 116.3089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 124.8101 124.8156 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.463 115.5049 119.6725 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 119.677 115.5041 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3656 64.1321 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3828 108.8012 112.3125 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0497 98.0794 111.1953 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8625 121.823 112.8499 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6432 121.8691 112.7449 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7018 116.3077 107.7133 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8537 95.8753 114.6383 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8503 -83.0595 -64.322 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.056 179.1174 -127.1932 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.352 0.1827 53.8465 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3186 -1.0562 -4.8717 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9774 -179.991 176.168 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0488 0.0067 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1831 -116.9917 -119.9063 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3096 121.5959 119.3047 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4101 -121.5812 -119.3062 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4556 121.4204 120.7876 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0518 0.008 -0.0015 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0802 117.0009 119.8979 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0541 0.0025 -0.0083 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5614 -121.4099 -120.7974 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7943 -114.6716 -95.8579 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9603 127.164 -179.1083 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3228 4.843 1.0706 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9097 64.3029 83.0621 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2563 -53.8615 -0.1883 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9732 -176.1825 179.9905 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0488 0.0 0.0067 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0935 119.8979 117.0009 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3984 -119.3062 -121.5812 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.298 119.3047 121.5959 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5597 -120.7974 -121.4099 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0515 -0.0015 0.008 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1962 -119.9063 -116.9917 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0539 -0.0083 0.0025 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4542 120.7876 121.4204 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8406 114.6383 95.8753 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8634 -64.322 -83.0595 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.284 -4.8717 -1.0562 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.012 176.168 -179.991 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.993 -127.1932 179.1174 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.289 53.8465 0.1827 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8078 -95.8579 -114.6716 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3574 1.0706 4.843 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0231 -179.1083 127.164 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.896 83.0621 64.3029 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9388 179.9905 -176.1825 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3193 -0.1883 -53.8615 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878343 -2.261913 -1.371106 2 6 0 0.617553 -0.958630 -1.748040 3 6 0 0.695050 0.086353 -0.848070 4 6 0 -0.869025 -0.347856 0.549218 5 6 0 -1.412617 -1.521434 0.064338 6 6 0 -0.685817 -2.695673 0.024139 7 1 0 0.746795 -3.056797 -2.081154 8 1 0 0.026772 -0.807145 -2.634944 9 1 0 -2.262784 -1.441162 -0.590904 10 1 0 0.027689 -2.890812 0.803130 11 1 0 -1.118636 -3.573365 -0.418179 12 1 0 1.629853 -2.445528 -0.625771 13 1 0 0.422644 1.077292 -1.159747 14 1 0 1.435109 0.047713 -0.070421 15 1 0 -0.165906 -0.397774 1.359809 16 1 0 -1.440622 0.560280 0.505976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412782 1.381283 0.000000 4 C 3.225609 2.803632 2.141794 0.000000 5 C 2.803089 2.779038 2.803520 1.381263 0.000000 6 C 2.140433 2.802982 3.226021 2.412783 1.381554 7 H 1.073925 2.128374 3.376769 4.107079 3.409331 8 H 2.106848 1.076368 2.106621 3.339504 3.141365 9 H 3.339016 3.141359 3.338894 2.106599 1.076368 10 H 2.417939 3.254187 3.469199 2.708356 2.120257 11 H 2.572140 3.408772 4.107043 3.376696 2.128302 12 H 1.074247 2.120166 2.708080 3.467740 3.253740 13 H 3.376777 2.128159 1.073922 2.572940 3.408804 14 H 2.708531 2.120267 1.074206 2.418566 3.254217 15 H 3.467473 3.253782 2.418750 1.074210 2.120176 16 H 4.106800 3.409363 2.572768 1.073919 2.128229 6 7 8 9 10 6 C 0.000000 7 H 2.571973 0.000000 8 H 3.338419 2.426119 0.000000 9 H 2.106870 3.726753 3.134030 0.000000 10 H 1.074242 2.977207 4.020202 3.048127 0.000000 11 H 1.073928 2.551894 3.725317 2.425943 1.808739 12 H 2.418115 1.808751 3.048105 4.020272 2.192479 13 H 4.106768 4.247913 2.425701 3.725281 4.444629 14 H 3.468925 3.762288 3.048110 4.020207 3.373255 15 H 2.708258 4.443383 4.020294 3.048088 2.561759 16 H 3.376851 4.955934 3.726724 2.425874 3.762216 11 12 13 14 15 11 H 0.000000 12 H 2.978138 0.000000 13 H 4.955208 3.762014 0.000000 14 H 4.444633 2.561755 1.808798 0.000000 15 H 3.762089 3.370545 2.978318 2.192548 0.000000 16 H 4.247912 4.443371 2.552194 2.977379 1.808811 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 1.069704 1.206740 -0.178842 2 6 0 1.389520 0.000614 0.414129 3 6 0 1.071408 -1.206041 -0.178098 4 6 0 -1.070386 -1.206675 -0.178892 5 6 0 -1.389518 -0.000704 0.414130 6 6 0 -1.070729 1.206108 -0.178045 7 1 0 1.275256 2.124604 0.339414 8 1 0 1.567020 0.001012 1.475760 9 1 0 -1.567010 -0.001171 1.475763 10 1 0 -1.097074 1.281015 -1.249349 11 1 0 -1.276637 2.123350 0.341174 12 1 0 1.095405 1.280652 -1.250234 13 1 0 1.276789 -2.123308 0.341276 14 1 0 1.097101 -1.281102 -1.249370 15 1 0 -1.095446 -1.280743 -1.250252 16 1 0 -1.275404 -2.124561 0.339522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7574137 2.3797442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03909 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31318 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17037 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87169 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07030 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25814 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47408 1.61217 1.78589 Alpha virt. eigenvalues -- 1.84904 1.86598 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341846 0.438883 -0.105786 -0.019997 -0.032977 0.081638 2 C 0.438883 5.282016 0.439645 -0.032888 -0.086073 -0.032981 3 C -0.105786 0.439645 5.341699 0.080685 -0.032892 -0.019996 4 C -0.019997 -0.032888 0.080685 5.341665 0.439640 -0.105785 5 C -0.032977 -0.086073 -0.032892 0.439640 5.282015 0.438888 6 C 0.081638 -0.032981 -0.019996 -0.105785 0.438888 5.341881 7 H 0.392450 -0.044218 0.003243 0.000120 0.000418 -0.009511 8 H -0.043409 0.407749 -0.043415 0.000473 -0.000294 0.000472 9 H 0.000474 -0.000294 0.000470 -0.043419 0.407749 -0.043405 10 H -0.016262 -0.000072 0.000332 0.000917 -0.054289 0.395201 11 H -0.009502 0.000418 0.000120 0.003244 -0.044234 0.392454 12 H 0.395207 -0.054310 0.000919 0.000333 -0.000072 -0.016264 13 H 0.003243 -0.044256 0.392476 -0.009437 0.000417 0.000120 14 H 0.000914 -0.054283 0.395241 -0.016195 -0.000078 0.000330 15 H 0.000331 -0.000078 -0.016196 0.395246 -0.054304 0.000916 16 H 0.000120 0.000416 -0.009447 0.392472 -0.044240 0.003242 7 8 9 10 11 12 1 C 0.392450 -0.043409 0.000474 -0.016262 -0.009502 0.395207 2 C -0.044218 0.407749 -0.000294 -0.000072 0.000418 -0.054310 3 C 0.003243 -0.043415 0.000470 0.000332 0.000120 0.000919 4 C 0.000120 0.000473 -0.043419 0.000917 0.003244 0.000333 5 C 0.000418 -0.000294 0.407749 -0.054289 -0.044234 -0.000072 6 C -0.009511 0.000472 -0.043405 0.395201 0.392454 -0.016264 7 H 0.468302 -0.002360 -0.000007 0.000225 -0.000080 -0.023458 8 H -0.002360 0.469569 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469569 0.002369 -0.002362 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477339 -0.023461 -0.001567 11 H -0.000080 -0.000007 -0.002362 -0.023461 0.468331 0.000227 12 H -0.023458 0.002370 -0.000006 -0.001567 0.000227 0.477375 13 H -0.000059 -0.002363 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002368 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002361 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000914 0.000331 0.000120 2 C -0.044256 -0.054283 -0.000078 0.000416 3 C 0.392476 0.395241 -0.016196 -0.009447 4 C -0.009437 -0.016195 0.395246 0.392472 5 C 0.000417 -0.000078 -0.054304 -0.044240 6 C 0.000120 0.000330 0.000916 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002363 0.002368 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002361 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468287 -0.023468 0.000224 -0.000079 14 H -0.023468 0.477264 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477299 -0.023465 16 H -0.000079 0.000223 -0.023465 0.468258 Mulliken atomic charges: 1 1 C -0.427173 2 C -0.219674 3 C -0.427100 4 C -0.427074 5 C -0.219673 6 C -0.427200 7 H 0.214968 8 H 0.208823 9 H 0.208823 10 H 0.217633 11 H 0.214944 12 H 0.217606 13 H 0.214937 14 H 0.217613 15 H 0.217585 16 H 0.214961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005400 2 C -0.010851 3 C 0.005450 4 C 0.005472 5 C -0.010849 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1789 ZZ= 2.7541 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0084 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2518 XZZ= 0.0000 YZZ= -0.0025 YYZ= 1.4233 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3082 YYYY= -307.7563 ZZZZ= -89.1498 XXXY= -0.0187 XXXZ= 0.0001 YYYX= 0.0027 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5138 XXZZ= -76.0117 YYZZ= -68.2300 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0068 N-N= 2.288158065540D+02 E-N=-9.959770040413D+02 KE= 2.312129077531D+02 1|1|UNPC-CHWS-282|FTS|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.8783432 345,-2.2619129253,-1.3711060755|C,0.6175526943,-0.9586302691,-1.748040 2636|C,0.6950495513,0.0863531775,-0.8480696903|C,-0.8690253239,-0.3478 556486,0.5492179187|C,-1.4126172891,-1.5214341072,0.0643375929|C,-0.68 58170694,-2.6956731322,0.0241386634|H,0.7467949515,-3.0567974794,-2.08 11540574|H,0.0267721208,-0.80714492,-2.6349441136|H,-2.2627836501,-1.4 411620646,-0.5909040058|H,0.0276887289,-2.8908117088,0.8031298309|H,-1 .1186364591,-3.5733653929,-0.41817879|H,1.6298527614,-2.4455280499,-0. 6257709063|H,0.4226437949,1.0772923291,-1.1597472928|H,1.4351091771,0. 0477130345,-0.0704210992|H,-0.1659057715,-0.3977742221,1.3598093153|H, -1.4406215415,0.560279529,0.5059759531||Version=EM64W-G09RevC.01|State =1-A|HF=-231.6028022|RMSD=2.322e-009|RMSF=9.155e-005|Dipole=0.0421266, -0.0066842,0.0451152|Quadrupole=-1.3973355,2.0811191,-0.6837836,-0.979 1299,3.0716464,0.9211173|PG=C01 [X(C6H10)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:36:50 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_modified.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8783432345,-2.2619129253,-1.3711060755 C,0,0.6175526943,-0.9586302691,-1.7480402636 C,0,0.6950495513,0.0863531775,-0.8480696903 C,0,-0.8690253239,-0.3478556486,0.5492179187 C,0,-1.4126172891,-1.5214341072,0.0643375929 C,0,-0.6858170694,-2.6956731322,0.0241386634 H,0,0.7467949515,-3.0567974794,-2.0811540574 H,0,0.0267721208,-0.80714492,-2.6349441136 H,0,-2.2627836501,-1.4411620646,-0.5909040058 H,0,0.0276887289,-2.8908117088,0.8031298309 H,0,-1.1186364591,-3.5733653929,-0.41817879 H,0,1.6298527614,-2.4455280499,-0.6257709063 H,0,0.4226437949,1.0772923291,-1.1597472928 H,0,1.4351091771,0.0477130345,-0.0704210992 H,0,-0.1659057715,-0.3977742221,1.3598093153 H,0,-1.4406215415,0.560279529,0.5059759531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1404 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) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1418 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) 1.3813 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) 1.3816 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) 103.3604 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6519 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8554 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0389 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3934 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.703 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.69 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4637 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4634 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3394 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6531 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8889 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0211 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3482 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7112 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3339 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3592 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.01 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8818 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6618 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7124 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6901 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.463 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.464 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3656 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3828 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0497 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8625 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6432 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8503 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.056 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.352 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3186 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9774 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0488 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1831 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3096 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4101 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4556 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0518 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0802 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0541 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5614 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7943 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9603 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3228 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9097 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2563 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9732 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0488 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.0935 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3984 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.298 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5597 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0515 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1962 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0539 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4542 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8406 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8634 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.284 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.012 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.993 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.289 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.8078 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3574 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0231 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.896 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9388 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3193 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 0.878343 -2.261913 -1.371106 2 6 0 0.617553 -0.958630 -1.748040 3 6 0 0.695050 0.086353 -0.848070 4 6 0 -0.869025 -0.347856 0.549218 5 6 0 -1.412617 -1.521434 0.064338 6 6 0 -0.685817 -2.695673 0.024139 7 1 0 0.746795 -3.056797 -2.081154 8 1 0 0.026772 -0.807145 -2.634944 9 1 0 -2.262784 -1.441162 -0.590904 10 1 0 0.027689 -2.890812 0.803130 11 1 0 -1.118636 -3.573365 -0.418179 12 1 0 1.629853 -2.445528 -0.625771 13 1 0 0.422644 1.077292 -1.159747 14 1 0 1.435109 0.047713 -0.070421 15 1 0 -0.165906 -0.397774 1.359809 16 1 0 -1.440622 0.560280 0.505976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381534 0.000000 3 C 2.412782 1.381283 0.000000 4 C 3.225609 2.803632 2.141794 0.000000 5 C 2.803089 2.779038 2.803520 1.381263 0.000000 6 C 2.140433 2.802982 3.226021 2.412783 1.381554 7 H 1.073925 2.128374 3.376769 4.107079 3.409331 8 H 2.106848 1.076368 2.106621 3.339504 3.141365 9 H 3.339016 3.141359 3.338894 2.106599 1.076368 10 H 2.417939 3.254187 3.469199 2.708356 2.120257 11 H 2.572140 3.408772 4.107043 3.376696 2.128302 12 H 1.074247 2.120166 2.708080 3.467740 3.253740 13 H 3.376777 2.128159 1.073922 2.572940 3.408804 14 H 2.708531 2.120267 1.074206 2.418566 3.254217 15 H 3.467473 3.253782 2.418750 1.074210 2.120176 16 H 4.106800 3.409363 2.572768 1.073919 2.128229 6 7 8 9 10 6 C 0.000000 7 H 2.571973 0.000000 8 H 3.338419 2.426119 0.000000 9 H 2.106870 3.726753 3.134030 0.000000 10 H 1.074242 2.977207 4.020202 3.048127 0.000000 11 H 1.073928 2.551894 3.725317 2.425943 1.808739 12 H 2.418115 1.808751 3.048105 4.020272 2.192479 13 H 4.106768 4.247913 2.425701 3.725281 4.444629 14 H 3.468925 3.762288 3.048110 4.020207 3.373255 15 H 2.708258 4.443383 4.020294 3.048088 2.561759 16 H 3.376851 4.955934 3.726724 2.425874 3.762216 11 12 13 14 15 11 H 0.000000 12 H 2.978138 0.000000 13 H 4.955208 3.762014 0.000000 14 H 4.444633 2.561755 1.808798 0.000000 15 H 3.762089 3.370545 2.978318 2.192548 0.000000 16 H 4.247912 4.443371 2.552194 2.977379 1.808811 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 1.069704 1.206740 -0.178842 2 6 0 1.389520 0.000614 0.414129 3 6 0 1.071408 -1.206041 -0.178098 4 6 0 -1.070386 -1.206675 -0.178892 5 6 0 -1.389518 -0.000704 0.414130 6 6 0 -1.070729 1.206108 -0.178045 7 1 0 1.275256 2.124604 0.339414 8 1 0 1.567020 0.001012 1.475760 9 1 0 -1.567010 -0.001171 1.475763 10 1 0 -1.097074 1.281015 -1.249349 11 1 0 -1.276637 2.123350 0.341174 12 1 0 1.095405 1.280652 -1.250234 13 1 0 1.276789 -2.123308 0.341276 14 1 0 1.097101 -1.281102 -1.249370 15 1 0 -1.095446 -1.280743 -1.250252 16 1 0 -1.275404 -2.124561 0.339522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345349 3.7574137 2.3797442 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 228.8158065540 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: H:\3rd year labs\computational\week 3\day 1\boat\optimisation_boat_QST2_modified.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) = -231.602802162 A.U. after 1 cycles Convg = 0.5473D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=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 4.05D+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= 3.22D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.35D-03 6.17D-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= 1.95D-05 9.99D-04. 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= 5.58D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.51D-11 2.72D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.70D-12 9.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-13 2.08D-07. Inverted reduced A of dimension 31 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= 7.61D-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= 3.89D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-07 9.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-12 4.84D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-14 2.65D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 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 -- -11.16952 -11.16895 -11.16862 -11.16834 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09232 -1.03909 -0.94459 -0.87853 Alpha occ. eigenvalues -- -0.77580 -0.72508 -0.66472 -0.62743 -0.61204 Alpha occ. eigenvalues -- -0.56356 -0.54065 -0.52286 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47670 -0.31318 -0.29223 Alpha virt. eigenvalues -- 0.14585 0.17037 0.26436 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34063 0.35700 0.37641 0.38681 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43028 0.48119 0.53568 Alpha virt. eigenvalues -- 0.59312 0.63303 0.84104 0.87169 0.96821 Alpha virt. eigenvalues -- 0.96904 0.98624 1.00475 1.01010 1.07030 Alpha virt. eigenvalues -- 1.08299 1.09451 1.12952 1.16195 1.18636 Alpha virt. eigenvalues -- 1.25703 1.25814 1.31746 1.32590 1.32658 Alpha virt. eigenvalues -- 1.36846 1.37297 1.37390 1.40835 1.41331 Alpha virt. eigenvalues -- 1.43865 1.46736 1.47408 1.61217 1.78589 Alpha virt. eigenvalues -- 1.84904 1.86598 1.97366 2.11112 2.63472 Alpha virt. eigenvalues -- 2.69550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341846 0.438883 -0.105786 -0.019997 -0.032977 0.081638 2 C 0.438883 5.282016 0.439645 -0.032888 -0.086073 -0.032981 3 C -0.105786 0.439645 5.341699 0.080685 -0.032892 -0.019996 4 C -0.019997 -0.032888 0.080685 5.341665 0.439640 -0.105785 5 C -0.032977 -0.086073 -0.032892 0.439640 5.282015 0.438888 6 C 0.081638 -0.032981 -0.019996 -0.105785 0.438888 5.341881 7 H 0.392450 -0.044218 0.003243 0.000120 0.000418 -0.009511 8 H -0.043409 0.407749 -0.043415 0.000473 -0.000294 0.000472 9 H 0.000474 -0.000294 0.000470 -0.043419 0.407749 -0.043405 10 H -0.016262 -0.000072 0.000332 0.000917 -0.054289 0.395201 11 H -0.009502 0.000418 0.000120 0.003244 -0.044234 0.392454 12 H 0.395207 -0.054310 0.000919 0.000333 -0.000072 -0.016264 13 H 0.003243 -0.044256 0.392476 -0.009437 0.000417 0.000120 14 H 0.000914 -0.054283 0.395241 -0.016195 -0.000078 0.000330 15 H 0.000331 -0.000078 -0.016196 0.395246 -0.054304 0.000916 16 H 0.000120 0.000416 -0.009447 0.392472 -0.044240 0.003242 7 8 9 10 11 12 1 C 0.392450 -0.043409 0.000474 -0.016262 -0.009502 0.395207 2 C -0.044218 0.407749 -0.000294 -0.000072 0.000418 -0.054310 3 C 0.003243 -0.043415 0.000470 0.000332 0.000120 0.000919 4 C 0.000120 0.000473 -0.043419 0.000917 0.003244 0.000333 5 C 0.000418 -0.000294 0.407749 -0.054289 -0.044234 -0.000072 6 C -0.009511 0.000472 -0.043405 0.395201 0.392454 -0.016264 7 H 0.468302 -0.002360 -0.000007 0.000225 -0.000080 -0.023458 8 H -0.002360 0.469569 0.000042 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000042 0.469569 0.002369 -0.002362 -0.000006 10 H 0.000225 -0.000006 0.002369 0.477339 -0.023461 -0.001567 11 H -0.000080 -0.000007 -0.002362 -0.023461 0.468331 0.000227 12 H -0.023458 0.002370 -0.000006 -0.001567 0.000227 0.477375 13 H -0.000059 -0.002363 -0.000007 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002368 -0.000006 -0.000069 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002369 0.001743 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002361 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003243 0.000914 0.000331 0.000120 2 C -0.044256 -0.054283 -0.000078 0.000416 3 C 0.392476 0.395241 -0.016196 -0.009447 4 C -0.009437 -0.016195 0.395246 0.392472 5 C 0.000417 -0.000078 -0.054304 -0.044240 6 C 0.000120 0.000330 0.000916 0.003242 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002363 0.002368 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002369 -0.002361 10 H -0.000004 -0.000069 0.001743 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001743 -0.000069 -0.000004 13 H 0.468287 -0.023468 0.000224 -0.000079 14 H -0.023468 0.477264 -0.001563 0.000223 15 H 0.000224 -0.001563 0.477299 -0.023465 16 H -0.000079 0.000223 -0.023465 0.468258 Mulliken atomic charges: 1 1 C -0.427173 2 C -0.219674 3 C -0.427100 4 C -0.427074 5 C -0.219673 6 C -0.427200 7 H 0.214968 8 H 0.208823 9 H 0.208823 10 H 0.217633 11 H 0.214944 12 H 0.217606 13 H 0.214937 14 H 0.217613 15 H 0.217585 16 H 0.214961 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005400 2 C -0.010850 3 C 0.005450 4 C 0.005472 5 C -0.010849 6 C 0.005378 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064380 2 C -0.168423 3 C 0.063865 4 C 0.064002 5 C -0.168422 6 C 0.064242 7 H 0.004836 8 H 0.022872 9 H 0.022872 10 H 0.003656 11 H 0.004792 12 H 0.003620 13 H 0.005021 14 H 0.003827 15 H 0.003792 16 H 0.005066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072837 2 C -0.145550 3 C 0.072714 4 C 0.072860 5 C -0.145550 6 C 0.072689 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): = 587.8843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.1578 Tot= 0.1578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8259 YY= -35.7141 ZZ= -36.1388 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9330 YY= 3.1789 ZZ= 2.7541 XY= -0.0026 XZ= 0.0000 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0084 ZZZ= -1.4122 XYY= 0.0000 XXY= 0.0070 XXZ= 2.2518 XZZ= 0.0000 YZZ= -0.0025 YYZ= 1.4233 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.3082 YYYY= -307.7563 ZZZZ= -89.1498 XXXY= -0.0187 XXXZ= 0.0001 YYYX= 0.0027 YYYZ= 0.0024 ZZZX= 0.0000 ZZZY= 0.0025 XXYY= -116.5138 XXZZ= -76.0117 YYZZ= -68.2300 XXYZ= 0.0011 YYXZ= 0.0000 ZZXY= -0.0068 N-N= 2.288158065540D+02 E-N=-9.959770040466D+02 KE= 2.312129077616D+02 Exact polarizability: 63.782 -0.007 74.268 0.000 0.017 50.335 Approx polarizability: 59.551 -0.008 74.201 0.000 0.026 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.6245 -2.4252 -0.0006 -0.0004 -0.0001 4.8024 Low frequencies --- 7.6512 155.4885 381.7695 ****** 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 -- -839.6245 155.4878 381.7695 Red. masses -- 8.4541 2.2258 5.4015 Frc consts -- 3.5115 0.0317 0.4638 IR Inten -- 1.5610 0.0000 0.0617 Raman Activ -- 27.0753 0.1964 42.7792 Depolar (P) -- 0.7499 0.7500 0.1874 Depolar (U) -- 0.8571 0.8571 0.3156 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 -- 394.9815 441.6370 459.2790 Red. masses -- 4.5445 2.1404 2.1533 Frc consts -- 0.4177 0.2460 0.2676 IR Inten -- 0.0005 12.0035 0.0038 Raman Activ -- 21.1442 18.3356 1.8292 Depolar (P) -- 0.7500 0.7500 0.1083 Depolar (U) -- 0.8571 0.8571 0.1954 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 -0.16 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 0.16 -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 -- 459.9357 494.2034 858.4618 Red. masses -- 1.7183 1.8134 1.4366 Frc consts -- 0.2142 0.2609 0.6238 IR Inten -- 2.9301 0.0413 0.1256 Raman Activ -- 0.5684 8.1978 5.1356 Depolar (P) -- 0.7500 0.1959 0.7320 Depolar (U) -- 0.8571 0.3277 0.8453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.04 -0.01 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.01 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 -0.04 -0.01 7 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 8 1 0.13 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 0.22 -0.08 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 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 -- 865.0312 872.0632 886.0074 Red. masses -- 1.2597 1.4571 1.0879 Frc consts -- 0.5554 0.6529 0.5032 IR Inten -- 15.8305 71.2228 7.2919 Raman Activ -- 1.1485 6.2679 0.6261 Depolar (P) -- 0.7499 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 -0.37 0.01 0.04 -0.37 -0.07 0.20 8 1 0.00 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 9 1 -0.01 0.06 0.00 -0.38 0.00 -0.09 0.00 0.09 0.00 10 1 0.37 -0.12 0.03 0.12 -0.02 0.02 -0.19 0.18 -0.01 11 1 0.28 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 12 1 -0.37 -0.12 0.03 0.13 0.02 -0.02 0.19 0.18 -0.02 13 1 0.29 0.06 0.04 -0.39 -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 0.01 15 1 -0.37 -0.12 -0.03 0.13 0.02 0.02 0.19 0.18 0.02 16 1 -0.30 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.0154 1084.9143 1105.8994 Red. masses -- 1.2284 1.0428 1.8258 Frc consts -- 0.6966 0.7232 1.3157 IR Inten -- 0.0003 0.0003 2.6508 Raman Activ -- 0.7808 3.8082 6.9951 Depolar (P) -- 0.7500 0.7500 0.0545 Depolar (U) -- 0.8571 0.8571 0.1035 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 0.15 -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 -0.15 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 -0.16 -0.15 -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 0.10 -0.07 0.01 16 1 0.27 0.11 0.19 -0.25 0.16 0.15 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.0020 1131.1447 1160.3137 Red. masses -- 1.0768 1.9124 1.2585 Frc consts -- 0.7944 1.4417 0.9983 IR Inten -- 0.2063 26.5356 0.1530 Raman Activ -- 0.0003 0.1089 19.4922 Depolar (P) -- 0.2323 0.7500 0.3151 Depolar (U) -- 0.3770 0.8571 0.4792 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 0.16 -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 -0.12 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 -0.07 0.12 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 -0.16 -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 -0.18 -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 -- 1162.4563 1188.1184 1197.5864 Red. masses -- 1.2213 1.2202 1.2366 Frc consts -- 0.9724 1.0149 1.0449 IR Inten -- 31.3909 0.0000 0.0078 Raman Activ -- 2.9813 5.5013 6.9235 Depolar (P) -- 0.7500 0.1570 0.7500 Depolar (U) -- 0.8571 0.2714 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 -0.04 0.06 -0.02 0.33 -0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 0.36 0.02 0.00 11 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 0.33 0.05 0.04 12 1 0.09 0.02 -0.03 0.38 0.02 -0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 -0.33 -0.05 0.04 14 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 -0.37 -0.02 0.00 15 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 -0.37 0.02 0.00 16 1 -0.35 0.07 -0.02 0.04 -0.06 -0.02 -0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1217.9390 1396.3430 1403.0617 Red. masses -- 1.2707 1.4493 2.0931 Frc consts -- 1.1106 1.6649 2.4277 IR Inten -- 20.4440 3.4969 2.1322 Raman Activ -- 3.2273 7.0262 2.5824 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 -0.14 -0.05 0.10 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 0.01 -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 -0.14 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 12 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.42 0.07 13 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 14 1 -0.44 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.06 15 1 -0.44 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.12 -0.09 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5742 1423.4914 1582.9584 Red. masses -- 1.8771 1.3466 1.3353 Frc consts -- 2.2225 1.6077 1.9713 IR Inten -- 0.1060 0.0000 10.4412 Raman Activ -- 9.9508 9.0238 0.0179 Depolar (P) -- 0.0503 0.7500 0.7405 Depolar (U) -- 0.0958 0.8571 0.8509 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 -0.05 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 0.01 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 0.03 -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 -0.03 0.20 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 -- 1599.6752 1671.3963 1686.9333 Red. masses -- 1.1982 1.2693 1.4408 Frc consts -- 1.8066 2.0892 2.4157 IR Inten -- 0.0000 0.5685 1.8371 Raman Activ -- 9.3930 3.5213 20.7223 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 0.01 0.09 -0.04 2 6 0.00 0.08 0.00 -0.02 0.00 -0.03 0.01 -0.09 0.01 3 6 0.00 0.01 0.03 0.01 0.06 0.04 -0.02 0.04 0.00 4 6 0.00 -0.01 -0.03 0.01 -0.06 -0.04 0.02 0.04 0.00 5 6 0.00 -0.08 0.00 -0.02 0.00 0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 0.01 0.06 -0.04 -0.01 0.09 -0.04 7 1 0.03 -0.19 0.30 -0.03 0.16 -0.33 -0.05 -0.14 0.40 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.21 0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.21 0.02 10 1 -0.05 0.26 0.04 0.04 -0.32 -0.06 0.11 -0.45 -0.08 11 1 0.03 0.19 -0.30 -0.03 -0.16 0.33 0.05 -0.14 0.40 12 1 -0.05 -0.26 -0.03 0.04 0.32 0.06 -0.11 -0.45 -0.08 13 1 -0.03 -0.19 -0.30 -0.03 -0.16 -0.33 0.06 0.01 -0.07 14 1 0.05 -0.26 0.04 0.04 -0.32 0.06 0.05 -0.14 0.01 15 1 0.05 0.26 -0.04 0.04 0.32 -0.06 -0.05 -0.14 0.01 16 1 -0.03 0.19 0.30 -0.03 0.16 0.33 -0.06 0.01 -0.07 31 32 33 A A A Frequencies -- 1687.1296 1747.5924 3302.0891 Red. masses -- 1.2890 2.8558 1.0710 Frc consts -- 2.1617 5.1388 6.8804 IR Inten -- 6.6781 0.0000 0.4098 Raman Activ -- 13.2054 22.6860 20.6830 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 0.02 -0.02 -0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 0.04 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.00 4 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 5 6 -0.02 0.04 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 0.02 -0.02 -0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.04 -0.11 0.18 -0.01 0.00 0.20 0.05 0.23 0.14 8 1 0.00 -0.10 0.03 0.00 0.38 0.00 -0.09 0.00 -0.54 9 1 0.00 -0.10 0.03 0.00 -0.38 0.00 -0.09 0.00 0.54 10 1 0.02 -0.15 -0.03 -0.01 0.30 0.07 0.00 -0.01 0.21 11 1 -0.04 -0.11 0.18 -0.01 0.00 -0.20 0.05 -0.23 -0.14 12 1 -0.02 -0.15 -0.03 -0.01 -0.30 -0.07 0.00 0.01 -0.21 13 1 -0.01 0.17 0.41 0.01 0.00 -0.20 0.04 -0.20 0.12 14 1 -0.10 0.43 -0.08 0.02 -0.30 0.08 0.00 -0.01 -0.16 15 1 0.10 0.43 -0.08 0.01 0.30 -0.08 0.00 0.01 0.16 16 1 0.01 0.17 0.41 0.01 0.00 0.20 0.04 0.20 -0.12 34 35 36 A A A Frequencies -- 3303.0124 3307.3781 3309.1118 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8074 6.9707 6.9371 IR Inten -- 0.0268 27.4021 31.0767 Raman Activ -- 26.8385 77.5963 2.1517 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 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 0.25 0.15 -0.03 -0.15 -0.09 0.03 0.16 0.10 8 1 0.01 0.00 0.04 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.01 0.00 -0.04 -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 0.34 11 1 0.05 -0.25 -0.15 0.03 -0.15 -0.09 0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.34 13 1 -0.06 0.27 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 14 1 0.00 0.02 0.40 0.00 0.00 0.06 0.00 -0.02 -0.36 15 1 0.00 -0.02 -0.40 0.00 0.00 0.06 0.00 0.02 0.36 16 1 -0.06 -0.27 0.16 0.03 0.15 -0.09 0.03 0.18 -0.10 37 38 39 A A A Frequencies -- 3317.6060 3324.7486 3380.0120 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9322 7.5057 IR Inten -- 30.8611 1.1083 0.0013 Raman Activ -- 0.3832 361.6768 23.4400 Depolar (P) -- 0.4974 0.0785 0.7500 Depolar (U) -- 0.6643 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 -0.35 -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 -0.01 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.35 0.19 12 1 0.00 -0.02 0.37 0.00 0.02 -0.35 0.00 0.03 -0.31 13 1 0.06 -0.28 0.17 0.06 -0.27 0.16 0.07 -0.33 0.18 14 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.02 0.30 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.02 -0.30 16 1 -0.06 -0.28 0.17 -0.06 -0.27 0.16 0.07 0.33 -0.18 40 41 42 A A A Frequencies -- 3384.1094 3397.0418 3403.8629 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5223 7.5742 7.6040 IR Inten -- 1.5591 12.5301 40.0199 Raman Activ -- 36.0121 92.0509 97.7009 Depolar (P) -- 0.7500 0.7499 0.6042 Depolar (U) -- 0.8571 0.8571 0.7532 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 -0.32 -0.18 0.07 0.32 0.18 -0.06 -0.30 -0.16 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 0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 11 1 -0.07 0.32 0.18 -0.07 0.32 0.18 0.06 -0.30 -0.16 12 1 0.00 0.03 -0.29 0.00 -0.03 0.34 0.00 0.03 -0.33 13 1 -0.07 0.34 -0.19 -0.07 0.31 -0.17 -0.06 0.31 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 15 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.35 16 1 -0.07 -0.34 0.19 0.07 0.31 -0.17 0.06 0.31 -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 -- 397.99919 480.31474 758.37614 X 1.00000 -0.00019 0.00000 Y 0.00019 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21762 0.18033 0.11421 Rotational constants (GHZ): 4.53453 3.75741 2.37974 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.5 (Joules/Mol) 95.29865 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.71 549.28 568.29 635.42 660.80 (Kelvin) 661.74 711.05 1235.13 1244.59 1254.70 1274.77 1411.46 1560.95 1591.14 1609.99 1627.46 1669.43 1672.51 1709.44 1723.06 1752.34 2009.02 2018.69 2039.57 2048.08 2277.52 2301.57 2404.76 2427.12 2427.40 2514.39 4750.96 4752.29 4758.57 4761.07 4773.29 4783.57 4863.08 4868.97 4887.58 4897.39 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123023 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444360 Sum of electronic and thermal Free Energies= -231.479779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.564 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.054 15.603 8.941 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.481 0.981 Vibration 4 0.801 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.766 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.259174D-56 -56.586408 -130.295019 Total V=0 0.185312D+14 13.267903 30.550476 Vib (Bot) 0.650582D-69 -69.186698 -159.308259 Vib (Bot) 1 0.130198D+01 0.114605 0.263888 Vib (Bot) 2 0.473012D+00 -0.325128 -0.748634 Vib (Bot) 3 0.452904D+00 -0.343994 -0.792075 Vib (Bot) 4 0.390922D+00 -0.407910 -0.939247 Vib (Bot) 5 0.370558D+00 -0.431144 -0.992745 Vib (Bot) 6 0.369828D+00 -0.432000 -0.994717 Vib (Bot) 7 0.334269D+00 -0.475904 -1.095810 Vib (V=0) 0.465171D+01 0.667613 1.537235 Vib (V=0) 1 0.189469D+01 0.277538 0.639055 Vib (V=0) 2 0.118829D+01 0.074922 0.172514 Vib (V=0) 3 0.117463D+01 0.069900 0.160951 Vib (V=0) 4 0.113468D+01 0.054874 0.126352 Vib (V=0) 5 0.112234D+01 0.050126 0.115420 Vib (V=0) 6 0.112191D+01 0.049958 0.115033 Vib (V=0) 7 0.110144D+01 0.041963 0.096623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136299D+06 5.134493 11.822607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248327 -0.000072416 0.000164521 2 6 0.000217470 0.000150756 0.000007891 3 6 -0.000066026 -0.000070445 -0.000132098 4 6 -0.000101775 -0.000080416 -0.000098952 5 6 -0.000051366 0.000070368 0.000247025 6 6 0.000195969 0.000051389 -0.000233771 7 1 0.000040732 0.000015611 -0.000017247 8 1 -0.000031696 -0.000014450 0.000033513 9 1 0.000038223 0.000005481 -0.000028793 10 1 -0.000042168 -0.000012823 0.000026053 11 1 -0.000020269 -0.000007658 0.000046833 12 1 0.000033898 -0.000000149 -0.000043493 13 1 0.000050515 0.000002243 -0.000013748 14 1 0.000009864 -0.000011428 -0.000005202 15 1 -0.000004957 -0.000006958 0.000008908 16 1 -0.000020086 -0.000019104 0.000038561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248327 RMS 0.000091554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131651 RMS 0.000033252 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 --- -0.07798 0.00295 0.00919 0.01562 0.01651 Eigenvalues --- 0.01701 0.03077 0.03118 0.03762 0.03991 Eigenvalues --- 0.04917 0.04990 0.05479 0.05884 0.06439 Eigenvalues --- 0.06455 0.06616 0.06641 0.06911 0.07528 Eigenvalues --- 0.08516 0.08729 0.10139 0.13067 0.13197 Eigenvalues --- 0.14250 0.16293 0.22094 0.38556 0.38613 Eigenvalues --- 0.38965 0.39094 0.39281 0.39614 0.39771 Eigenvalues --- 0.39806 0.39886 0.40188 0.40267 0.48024 Eigenvalues --- 0.48503 0.57788 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 -0.55551 0.55492 0.15006 0.15005 -0.14979 R10 D41 D6 D21 D34 1 -0.14978 0.11756 -0.11744 -0.11743 0.11731 Angle between quadratic step and forces= 76.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062914 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 0.00002 0.00000 -0.00017 -0.00017 2.61055 R2 4.04483 -0.00011 0.00000 -0.00085 -0.00085 4.04398 R3 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R4 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R5 2.61025 -0.00013 0.00000 0.00030 0.00030 2.61055 R6 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R7 4.04740 0.00012 0.00000 -0.00342 -0.00342 4.04398 R8 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 R9 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R10 2.61021 -0.00013 0.00000 0.00034 0.00034 2.61055 R11 2.02996 0.00000 0.00000 0.00007 0.00007 2.03003 R12 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R13 2.61076 0.00002 0.00000 -0.00021 -0.00021 2.61055 R14 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03404 R15 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80398 0.00003 0.00000 0.00044 0.00044 1.80442 A2 2.08832 -0.00002 0.00000 -0.00022 -0.00022 2.08810 A3 2.07442 -0.00001 0.00000 -0.00003 -0.00003 2.07439 A4 1.76346 0.00002 0.00000 0.00060 0.00060 1.76406 A5 1.59511 0.00001 0.00000 0.00001 0.00001 1.59513 A6 2.00194 -0.00001 0.00000 -0.00029 -0.00029 2.00165 A7 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A8 2.05013 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A9 2.05012 -0.00001 0.00000 -0.00023 -0.00023 2.04989 A10 1.80361 0.00000 0.00000 0.00080 0.00080 1.80442 A11 2.08834 0.00000 0.00000 -0.00024 -0.00024 2.08810 A12 2.07500 -0.00001 0.00000 -0.00062 -0.00062 2.07439 A13 1.76315 0.00004 0.00000 0.00091 0.00091 1.76406 A14 1.59433 -0.00001 0.00000 0.00080 0.00080 1.59513 A15 2.00209 0.00000 0.00000 -0.00044 -0.00044 2.00165 A16 1.80352 0.00000 0.00000 0.00090 0.00090 1.80442 A17 1.59452 -0.00001 0.00000 0.00061 0.00061 1.59512 A18 1.76296 0.00004 0.00000 0.00110 0.00110 1.76406 A19 2.07488 -0.00001 0.00000 -0.00049 -0.00049 2.07439 A20 2.08849 0.00000 0.00000 -0.00039 -0.00039 2.08810 A21 2.00211 0.00000 0.00000 -0.00046 -0.00046 2.00165 A22 2.12389 0.00001 0.00000 -0.00010 -0.00010 2.12379 A23 2.05012 -0.00001 0.00000 -0.00022 -0.00022 2.04989 A24 2.05013 -0.00001 0.00000 -0.00024 -0.00024 2.04989 A25 1.80407 0.00003 0.00000 0.00035 0.00035 1.80442 A26 1.59493 0.00001 0.00000 0.00019 0.00019 1.59512 A27 1.76365 0.00002 0.00000 0.00041 0.00041 1.76406 A28 2.07454 -0.00001 0.00000 -0.00016 -0.00016 2.07439 A29 2.08817 -0.00002 0.00000 -0.00007 -0.00007 2.08810 A30 2.00192 -0.00001 0.00000 -0.00027 -0.00027 2.00165 D1 1.13191 -0.00003 0.00000 -0.00176 -0.00176 1.13015 D2 -1.63800 0.00001 0.00000 -0.00001 -0.00001 -1.63800 D3 3.07276 0.00001 0.00000 -0.00081 -0.00081 3.07194 D4 0.30285 0.00005 0.00000 0.00094 0.00094 0.30379 D5 -0.59897 -0.00006 0.00000 -0.00203 -0.00203 -0.60100 D6 2.91431 -0.00002 0.00000 -0.00027 -0.00027 2.91404 D7 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D8 -2.09759 0.00001 0.00000 0.00090 0.00090 -2.09669 D9 2.16961 0.00001 0.00000 0.00109 0.00109 2.17070 D10 -2.17137 0.00000 0.00000 0.00067 0.00067 -2.17070 D11 2.01508 0.00000 0.00000 0.00072 0.00072 2.01580 D12 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D13 2.09579 0.00000 0.00000 0.00089 0.00089 2.09669 D14 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D15 -2.01693 0.00000 0.00000 0.00113 0.00113 -2.01580 D16 -1.13087 0.00004 0.00000 0.00073 0.00073 -1.13015 D17 -3.07109 -0.00001 0.00000 -0.00086 -0.00086 -3.07194 D18 0.59905 0.00003 0.00000 0.00195 0.00195 0.60100 D19 1.63903 0.00001 0.00000 -0.00103 -0.00103 1.63801 D20 -0.30118 -0.00005 0.00000 -0.00261 -0.00261 -0.30379 D21 -2.91423 -0.00001 0.00000 0.00020 0.00020 -2.91403 D22 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D23 2.09603 -0.00001 0.00000 0.00066 0.00066 2.09669 D24 -2.17116 -0.00001 0.00000 0.00046 0.00046 -2.17070 D25 2.16941 0.00002 0.00000 0.00129 0.00129 2.17070 D26 -2.01690 0.00000 0.00000 0.00110 0.00110 -2.01580 D27 -0.00090 0.00000 0.00000 0.00090 0.00090 0.00000 D28 -2.09782 0.00002 0.00000 0.00113 0.00113 -2.09669 D29 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D30 2.01506 0.00000 0.00000 0.00074 0.00074 2.01580 D31 1.13168 -0.00005 0.00000 -0.00153 -0.00153 1.13015 D32 -1.63823 -0.00001 0.00000 0.00022 0.00022 -1.63800 D33 -0.59837 -0.00003 0.00000 -0.00263 -0.00263 -0.60100 D34 2.91491 0.00001 0.00000 -0.00087 -0.00087 2.91404 D35 3.07166 0.00000 0.00000 0.00029 0.00029 3.07194 D36 0.30175 0.00004 0.00000 0.00204 0.00204 0.30379 D37 -1.13111 0.00003 0.00000 0.00096 0.00096 -1.13015 D38 0.59965 0.00006 0.00000 0.00135 0.00135 0.60100 D39 -3.07218 -0.00001 0.00000 0.00024 0.00024 -3.07194 D40 1.63879 -0.00001 0.00000 -0.00079 -0.00079 1.63801 D41 -2.91363 0.00002 0.00000 -0.00040 -0.00040 -2.91403 D42 -0.30228 -0.00005 0.00000 -0.00151 -0.00151 -0.30379 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.288392D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1404 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3813 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1418 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3813 -DE/DX = -0.0001 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3816 -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) 103.3604 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6519 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8554 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0389 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3934 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.69 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4637 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4634 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3394 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6531 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8889 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0211 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3482 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.7112 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3339 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3592 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.01 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8818 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6618 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.7124 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6901 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.463 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.464 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3656 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3828 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0497 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8625 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6432 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.7018 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.8537 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8503 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.056 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.352 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3186 -DE/DX = -0.0001 ! ! D6 D(12,1,2,8) 166.9774 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0488 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1831 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3096 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4101 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4556 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0518 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0802 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0541 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5614 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7943 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9603 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3228 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9097 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.2563 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9732 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0488 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0935 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3984 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.298 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5597 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0515 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1962 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0539 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4542 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8406 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8634 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.284 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.012 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.993 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.289 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.8078 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.3574 -DE/DX = 0.0001 ! ! D39 D(4,5,6,11) -176.0231 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.896 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9388 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3193 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.8783432345,-2.2619129253,-1.3711060755|C,0.6175526943,-0 .9586302691,-1.7480402636|C,0.6950495513,0.0863531775,-0.8480696903|C, -0.8690253239,-0.3478556486,0.5492179187|C,-1.4126172891,-1.5214341072 ,0.0643375929|C,-0.6858170694,-2.6956731322,0.0241386634|H,0.746794951 5,-3.0567974794,-2.0811540574|H,0.0267721208,-0.80714492,-2.6349441136 |H,-2.2627836501,-1.4411620646,-0.5909040058|H,0.0276887289,-2.8908117 088,0.8031298309|H,-1.1186364591,-3.5733653929,-0.41817879|H,1.6298527 614,-2.4455280499,-0.6257709063|H,0.4226437949,1.0772923291,-1.1597472 928|H,1.4351091771,0.0477130345,-0.0704210992|H,-0.1659057715,-0.39777 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4703,-0.00019597,-0.00005139,0.00023377,-0.00004073,-0.00001561,0.0000 1725,0.00003170,0.00001445,-0.00003351,-0.00003822,-0.00000548,0.00002 879,0.00004217,0.00001282,-0.00002605,0.00002027,0.00000766,-0.0000468 3,-0.00003390,0.00000015,0.00004349,-0.00005052,-0.00000224,0.00001375 ,-0.00000986,0.00001143,0.00000520,0.00000496,0.00000696,-0.00000891,0 .00002009,0.00001910,-0.00003856|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:36:58 2012.