Entering Link 1 = C:\G09W\l1.exe PID= 6084. 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 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Evidence\ga uge_TS(QST2)ERRDEFAULTSPIN.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 1.08739 2.48833 1.16283 C 1.11215 1.17182 0.95213 C 0.5547 0.47415 -0.25824 C -0.51783 -0.41647 0.415 C -0.56665 -0.23702 1.90762 C -1.62097 0.19943 2.59764 H 1.50245 2.93304 2.0635 H 1.55671 0.5233 1.70976 H 0.35291 -0.47952 2.44412 H -2.55867 0.45525 2.10764 H -1.59194 0.31416 3.67803 H 0.65385 3.17511 0.43812 H 1.30537 -0.13131 -0.78673 H 0.13227 1.16724 -0.99769 H -1.50302 -0.19767 -0.01759 H -0.29372 -1.4657 0.17363 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 3.16802 1.80493 -0.04099 C 2.61057 1.10725 -1.25136 C 2.63533 -0.20926 -1.46206 C 5.34368 2.07965 -2.89688 C 4.28936 2.5161 -2.20685 C 4.24055 2.69555 -0.71423 H 2.41735 2.41039 0.4875 H 2.16601 1.75577 -2.00899 H 3.36981 2.7586 -2.74335 H 5.22573 2.47674 -0.28164 H 4.01643 3.74478 -0.47286 H 3.59045 1.11184 0.69845 H 2.22027 -0.65396 -2.36273 H 3.06887 -0.89603 -0.73735 H 6.28139 1.82383 -2.40687 H 5.31466 1.96492 -3.97726 Iteration 1 RMS(Cart)= 0.11911398 RMS(Int)= 0.92505447 Iteration 2 RMS(Cart)= 0.06235802 RMS(Int)= 0.91427995 Iteration 3 RMS(Cart)= 0.05462176 RMS(Int)= 0.90817176 Iteration 4 RMS(Cart)= 0.05062399 RMS(Int)= 0.90522816 Iteration 5 RMS(Cart)= 0.04727292 RMS(Int)= 0.90484746 Iteration 6 RMS(Cart)= 0.04225531 RMS(Int)= 0.90664825 Iteration 7 RMS(Cart)= 0.03759448 RMS(Int)= 0.90993557 Iteration 8 RMS(Cart)= 0.03499669 RMS(Int)= 0.91303319 Iteration 9 RMS(Cart)= 0.03096339 RMS(Int)= 0.91569180 Iteration 10 RMS(Cart)= 0.00276237 RMS(Int)= 0.91684129 Iteration 11 RMS(Cart)= 0.00114789 RMS(Int)= 0.91728262 Iteration 12 RMS(Cart)= 0.00056629 RMS(Int)= 0.91745825 Iteration 13 RMS(Cart)= 0.00031475 RMS(Int)= 0.91753285 Iteration 14 RMS(Cart)= 0.00018848 RMS(Int)= 0.91756720 Iteration 15 RMS(Cart)= 0.00011675 RMS(Int)= 0.91758442 Iteration 16 RMS(Cart)= 0.00007331 RMS(Int)= 0.91759372 Iteration 17 RMS(Cart)= 0.00004628 RMS(Int)= 0.91759905 Iteration 18 RMS(Cart)= 0.00002928 RMS(Int)= 0.91760223 Iteration 19 RMS(Cart)= 0.00001854 RMS(Int)= 0.91760417 Iteration 20 RMS(Cart)= 0.00001175 RMS(Int)= 0.91760537 Iteration 21 RMS(Cart)= 0.00000744 RMS(Int)= 0.91760612 Iteration 22 RMS(Cart)= 0.00000472 RMS(Int)= 0.91760660 Iteration 23 RMS(Cart)= 0.00000299 RMS(Int)= 0.91760690 Iteration 24 RMS(Cart)= 0.00000190 RMS(Int)= 0.91760709 Iteration 25 RMS(Cart)= 0.00000120 RMS(Int)= 0.91760720 Iteration 26 RMS(Cart)= 0.00000076 RMS(Int)= 0.91760728 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.91760733 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.91760736 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.91760738 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.91760739 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.91760740 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.91760740 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.91760741 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91760741 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91760741 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5199 2.6863 0.1613 0.1664 1.0319 2 7.2288 5.1134 -2.1516 -2.1154 0.9832 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0090 0.0090 5 2.8425 2.6973 -0.1613 -0.1451 0.8999 6 2.0634 2.0634 0.0000 0.0000 7 2.9256 5.0408 2.1516 2.1153 0.9831 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0090 -0.0090 10 2.8425 2.6747 -0.1613 -0.1678 1.0405 11 2.0749 2.0659 -0.0090 -0.0090 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5199 2.6655 0.1613 0.1456 0.9027 14 2.0634 2.0634 0.0000 0.0000 15 2.0570 2.0659 0.0090 0.0090 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 1.0259 1.4038 0.3597 0.3779 1.0506 18 2.1268 2.1117 -0.0782 -0.0152 0.1938 19 2.1236 2.0967 -0.0752 -0.0270 0.3588 20 1.7766 1.7617 0.0840 -0.0149 -0.1779 21 1.9233 1.8525 0.0238 -0.0708 -2.9772 22 2.0327 2.0231 -0.0857 -0.0096 0.1119 23 2.1873 2.1956 0.0000 0.0083 24 2.0764 2.0418 -0.0285 -0.0346 1.2151 25 2.0194 2.0458 0.0285 0.0263 0.9251 26 1.7453 1.4159 -0.3597 -0.3294 0.9157 27 1.9704 2.0837 0.0782 0.1132 1.4482 28 1.9733 2.0690 0.0752 0.0957 1.2727 29 1.9446 1.9275 -0.0840 -0.0171 0.2035 30 1.9708 2.0282 -0.0238 0.0574 -2.4130 31 1.8614 1.8963 0.0857 0.0350 0.4080 32 1.9664 1.4609 -0.4938 -0.5055 1.0237 33 1.9131 1.9715 -0.0186 0.0584 -3.1474 34 1.8883 1.9554 -0.0113 0.0671 -5.9585 35 1.9157 2.0673 0.1040 0.1516 1.4579 36 1.9158 2.0681 0.1055 0.1523 1.4434 37 1.8614 1.9014 0.0857 0.0400 0.4671 38 2.1873 2.1808 0.0000 -0.0065 39 2.0194 2.0487 0.0285 0.0293 1.0285 40 2.0764 2.0535 -0.0285 -0.0228 0.8022 41 0.9788 1.4446 0.4938 0.4658 0.9433 42 1.8760 1.7954 0.0186 -0.0805 -4.3392 43 1.8658 1.7863 0.0113 -0.0796 -7.0700 44 2.1236 2.0996 -0.1040 -0.0240 0.2310 45 2.1268 2.1006 -0.1055 -0.0262 0.2487 46 2.0327 2.0280 -0.0857 -0.0047 0.0552 47 1.6592 1.8766 0.2063 0.2175 1.0539 48 -1.4686 -1.2776 0.2061 0.1909 0.9262 49 3.1346 -2.7122 -2.6389 -5.8468 2.2156 50 0.0068 0.4167 0.5025 0.4099 0.8158 51 -0.0122 0.0756 -0.0080 0.0878 52 -3.1400 -3.0786 3.1334 0.0613 0.0196 53 0.0485 0.0177 -0.0243 -0.0308 1.2713 54 -1.9908 -2.0683 -0.0739 -0.0774 1.0484 55 2.0978 2.1048 0.0118 0.0070 0.5975 56 -2.0504 -2.0758 -0.0183 -0.0254 1.3899 57 2.1934 2.1214 -0.0679 -0.0720 1.0606 58 -0.0012 0.0113 0.0178 0.0125 0.7030 59 2.0652 2.0904 0.0183 0.0252 1.3783 60 0.0259 0.0045 -0.0313 -0.0214 0.6828 61 -2.1687 -2.1056 0.0543 0.0631 1.1615 62 -2.0719 -1.8843 0.2063 0.1876 0.9092 63 2.1433 2.5048 -2.6389 0.3615 -0.1370 64 0.0282 0.1243 -0.0080 0.0961 65 1.0563 1.2700 0.2061 0.2137 1.0369 66 -1.0117 -0.6241 0.5025 0.3877 0.7715 67 -3.1269 -3.0046 3.1334 0.1222 0.0390 68 0.0000 -0.0151 -0.0243 -0.0151 0.6234 69 2.1385 2.0491 -0.0739 -0.0894 1.2104 70 -2.1213 -2.0788 0.0118 0.0425 3.6189 71 2.0870 2.0470 -0.0183 -0.0400 2.1871 72 -2.0577 -2.1719 -0.0679 -0.1142 1.6832 73 -0.0343 -0.0166 0.0178 0.0177 0.9979 74 -2.1018 -2.0664 0.0183 0.0355 1.9383 75 0.0367 -0.0021 -0.0313 -0.0388 1.2401 76 2.0601 2.1532 0.0543 0.0931 1.7146 77 2.0719 1.8162 -0.2514 -0.2557 1.0170 78 -1.0563 -1.3104 -0.2512 -0.2541 1.0117 79 -0.0652 -0.1515 0.0265 -0.0862 -3.2536 80 3.0898 3.0051 -3.1149 -0.0847 0.0272 81 -2.1057 -2.5176 2.6201 -0.4119 -0.1572 82 1.0493 0.6390 -0.5213 -0.4103 0.7872 83 -1.5691 -1.8097 -0.2514 -0.2406 0.9571 84 0.0122 -0.0519 0.0265 -0.0641 -2.4182 85 -3.1346 2.7263 2.6201 5.8609 2.2369 86 1.5586 1.3169 -0.2512 -0.2418 0.9626 87 3.1400 3.0747 -3.1149 -0.0653 0.0210 88 -0.0068 -0.4303 -0.5213 -0.4235 0.8124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4215 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.7059 3.8253 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4274 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.6675 1.5481 3.8253 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4154 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4105 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 80.4333 58.7798 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.9896 121.8577 112.8978 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.1295 121.6747 113.0609 estimate D2E/DX2 ! ! A4 A(6,1,7) 100.9372 101.7933 111.4172 estimate D2E/DX2 ! ! A5 A(6,1,12) 106.1433 110.1977 112.9212 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.9177 116.467 106.6489 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.7966 125.3233 125.3233 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.9855 118.9666 115.7058 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.2141 115.7058 118.9666 estimate D2E/DX2 ! ! A10 A(2,3,4) 81.1273 100.0 58.7798 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.3857 112.8978 121.8577 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.5424 113.0609 121.6747 estimate D2E/DX2 ! ! A13 A(4,3,13) 110.4377 111.4172 101.7933 estimate D2E/DX2 ! ! A14 A(4,3,14) 116.2073 112.9212 110.1977 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.6516 106.6489 116.467 estimate D2E/DX2 ! ! A16 A(3,4,5) 83.7041 112.6676 56.0801 estimate D2E/DX2 ! ! A17 A(3,4,15) 112.9575 109.611 107.4844 estimate D2E/DX2 ! ! A18 A(3,4,16) 112.0364 108.1941 106.9044 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.4451 109.7593 121.6747 estimate D2E/DX2 ! ! A20 A(5,4,16) 118.4934 109.7697 121.8577 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.9419 106.6489 116.467 estimate D2E/DX2 ! ! A22 A(4,5,6) 124.9534 125.3233 125.3233 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.3827 115.7058 118.9666 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.6587 118.9666 115.7058 estimate D2E/DX2 ! ! A25 A(1,6,5) 82.7689 56.0801 112.6676 estimate D2E/DX2 ! ! A26 A(1,6,10) 102.8707 107.4844 109.611 estimate D2E/DX2 ! ! A27 A(1,6,11) 102.3454 106.9044 108.1941 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2985 121.6747 109.7593 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.3547 121.8577 109.7697 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.1962 116.467 106.6489 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 107.5232 95.0638 118.7092 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -73.2023 -84.1424 -60.52 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -155.3988 179.597 -122.8023 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.8756 0.3908 57.9685 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.3325 -0.6998 -1.6147 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -176.393 -179.9059 179.1561 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.0131 2.7805 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.5027 -114.0662 -122.5297 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 120.5966 120.1941 121.5412 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -118.9363 -117.4815 -119.5749 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.5479 125.6718 117.8955 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.6472 -0.0679 1.9663 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 119.7734 118.3288 120.425 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.2575 1.4821 -2.1046 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -120.6432 -124.2575 -118.0338 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -107.9603 -118.7092 -95.0638 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 143.5161 122.8023 -179.597 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 7.1206 1.6147 0.6998 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 72.7667 60.52 84.1424 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -35.7568 -57.9685 -0.3908 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -172.1524 -179.1561 179.9059 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.8667 0.0 -2.7805 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.4075 122.5297 114.0662 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -119.1037 -121.5412 -120.1941 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 117.2857 119.5749 117.4815 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -124.4401 -117.8955 -125.6718 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -0.9513 -1.9663 0.0679 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.3935 -120.425 -118.3288 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -0.1193 2.1046 -1.4821 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 123.3694 118.0338 124.2575 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 104.0604 118.7092 89.9027 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -75.0796 -60.52 -89.3035 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -8.6782 -3.7371 -0.6998 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.1818 177.0337 -179.9059 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.2481 -120.6483 179.597 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 36.6119 60.1225 0.3908 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -103.6875 -89.9027 -118.7092 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -2.9727 0.6998 3.7371 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.2076 -179.597 120.6483 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 75.4504 89.3035 60.52 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 176.1652 179.9059 -177.0337 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -24.6545 -0.3908 -60.1225 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 0.629075 2.326314 1.457301 2 6 0 1.070045 1.095720 0.898744 3 6 0 0.968186 0.717826 -0.473921 4 6 0 -0.901544 -0.894247 0.536459 5 6 0 -0.522555 -0.305910 1.766705 6 6 0 -1.266248 0.673937 2.456922 7 1 0 1.070476 2.716780 2.378155 8 1 0 1.538046 0.381978 1.579748 9 1 0 0.424092 -0.626669 2.206240 10 1 0 -2.188502 1.071926 2.025362 11 1 0 -1.143324 0.802722 3.535613 12 1 0 0.100828 3.053454 0.834873 13 1 0 1.770967 0.132474 -0.930185 14 1 0 0.624323 1.462582 -1.196617 15 1 0 -1.900976 -0.685698 0.145519 16 1 0 -0.667886 -1.949039 0.368866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421549 0.000000 3 C 2.536109 1.427372 0.000000 4 C 3.682765 2.824603 2.667497 0.000000 5 C 2.889738 2.292226 2.879366 1.415372 0.000000 6 C 2.705890 2.839733 3.685711 2.506070 1.410524 7 H 1.093284 2.194650 3.484339 4.507796 3.471062 8 H 2.149806 1.091888 2.157566 2.944283 2.180418 9 H 3.053365 2.256862 3.047453 2.148738 1.091888 10 H 3.136068 3.447893 4.041842 2.781894 2.177319 11 H 3.127637 3.455131 4.532333 3.454430 2.177947 12 H 1.093249 2.185448 2.814322 4.083888 3.541503 13 H 3.437578 2.182685 1.093284 3.216755 3.567301 14 H 2.790939 2.173430 1.093249 3.299465 3.636506 15 H 4.146583 3.545105 3.253564 1.093249 2.161603 16 H 4.598418 3.545665 3.240246 1.093284 2.162163 6 7 8 9 10 6 C 0.000000 7 H 3.104785 0.000000 8 H 2.952751 2.511449 0.000000 9 H 2.147479 3.409695 1.628114 0.000000 10 H 1.093249 3.667553 3.815988 3.121473 0.000000 11 H 1.093284 3.147100 3.345472 2.503435 1.856267 12 H 3.187796 1.853452 3.123654 3.940616 3.253421 13 H 4.581522 4.256106 2.533035 3.496788 5.029436 14 H 4.188624 3.814585 3.116216 3.998062 4.294852 15 H 2.755734 5.038953 3.876058 3.107411 2.589542 16 H 3.405586 5.369266 3.430163 2.513368 3.765964 11 12 13 14 15 11 H 0.000000 12 H 3.729303 0.000000 13 H 5.374539 3.799594 0.000000 14 H 5.094506 2.632845 1.776222 0.000000 15 H 3.779176 4.296939 3.912762 3.576811 0.000000 16 H 4.222146 5.082619 3.459514 3.969850 1.779446 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 -1.357927 1.266449 0.183220 2 6 0 -1.126873 0.000813 -0.421414 3 6 0 -1.346566 -1.269623 0.191055 4 6 0 1.320865 -1.260653 0.207609 5 6 0 1.165345 -0.003996 -0.424773 6 6 0 1.347799 1.245271 0.204212 7 1 0 -1.553710 2.153552 -0.425045 8 1 0 -0.759237 0.002603 -1.449547 9 1 0 0.868656 -0.003886 -1.475579 10 1 0 1.583466 1.296729 1.270516 11 1 0 1.593088 2.131210 -0.387577 12 1 0 -1.669563 1.326123 1.229411 13 1 0 -1.721793 -2.099219 -0.414127 14 1 0 -1.835339 -1.300791 1.168461 15 1 0 1.741124 -1.287444 1.216498 16 1 0 1.737453 -2.088440 -0.372471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2709474 3.1698481 2.0754321 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 218.7545868815 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) = -231.485319692 A.U. after 15 cycles Convg = 0.6606D-08 -V/T = 2.0045 ********************************************************************** 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 -- -11.18178 -11.18142 -11.18096 -11.18037 -11.17998 Alpha occ. eigenvalues -- -11.17719 -1.07515 -1.02775 -0.91285 -0.88664 Alpha occ. eigenvalues -- -0.78426 -0.72639 -0.64808 -0.61779 -0.59347 Alpha occ. eigenvalues -- -0.57390 -0.53143 -0.52042 -0.51528 -0.46810 Alpha occ. eigenvalues -- -0.46189 -0.29321 -0.24612 Alpha virt. eigenvalues -- 0.06599 0.13947 0.25351 0.28473 0.29556 Alpha virt. eigenvalues -- 0.32407 0.33374 0.33922 0.35066 0.35333 Alpha virt. eigenvalues -- 0.36394 0.38634 0.46037 0.50920 0.55707 Alpha virt. eigenvalues -- 0.56403 0.61060 0.83919 0.86611 0.95142 Alpha virt. eigenvalues -- 0.97924 0.99841 1.00818 1.01819 1.02598 Alpha virt. eigenvalues -- 1.02999 1.08390 1.10638 1.13534 1.19715 Alpha virt. eigenvalues -- 1.21287 1.25029 1.25829 1.29189 1.30770 Alpha virt. eigenvalues -- 1.34672 1.34789 1.35598 1.36426 1.37522 Alpha virt. eigenvalues -- 1.42156 1.43352 1.52886 1.60855 1.61113 Alpha virt. eigenvalues -- 1.77529 1.78410 1.97118 2.00954 2.18951 Alpha virt. eigenvalues -- 2.79664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.249724 0.469816 -0.074119 -0.003055 -0.022572 0.037287 2 C 0.469816 5.443996 0.429257 -0.025421 -0.215328 -0.022947 3 C -0.074119 0.429257 5.244326 0.079964 -0.024065 -0.003024 4 C -0.003055 -0.025421 0.079964 5.244094 0.423790 -0.080747 5 C -0.022572 -0.215328 -0.024065 0.423790 5.481526 0.466900 6 C 0.037287 -0.022947 -0.003024 -0.080747 0.466900 5.244462 7 H 0.386030 -0.044421 0.001769 -0.000016 0.000228 0.000301 8 H -0.043891 0.400514 -0.042272 0.000482 -0.012489 -0.000372 9 H 0.000552 -0.013209 0.001113 -0.042185 0.401659 -0.043036 10 H -0.000811 0.000411 0.000078 0.000563 -0.049520 0.390650 11 H 0.000223 0.000294 -0.000015 0.001998 -0.046464 0.386626 12 H 0.389382 -0.049107 0.000610 0.000058 0.000445 -0.000761 13 H 0.002033 -0.045781 0.384049 -0.000639 0.000123 -0.000001 14 H -0.000029 -0.051190 0.386926 -0.000214 0.000474 0.000035 15 H 0.000052 0.000448 -0.000307 0.388920 -0.052429 -0.000266 16 H -0.000003 0.000177 -0.000588 0.384820 -0.048290 0.002347 7 8 9 10 11 12 1 C 0.386030 -0.043891 0.000552 -0.000811 0.000223 0.389382 2 C -0.044421 0.400514 -0.013209 0.000411 0.000294 -0.049107 3 C 0.001769 -0.042272 0.001113 0.000078 -0.000015 0.000610 4 C -0.000016 0.000482 -0.042185 0.000563 0.001998 0.000058 5 C 0.000228 -0.012489 0.401659 -0.049520 -0.046464 0.000445 6 C 0.000301 -0.000372 -0.043036 0.390650 0.386626 -0.000761 7 H 0.467405 -0.000985 0.000001 -0.000017 0.000054 -0.023332 8 H -0.000985 0.477335 -0.003171 -0.000006 0.000006 0.001888 9 H 0.000001 -0.003171 0.472961 0.001869 -0.001132 -0.000014 10 H -0.000017 -0.000006 0.001869 0.467388 -0.022722 -0.000002 11 H 0.000054 0.000006 -0.001132 -0.022722 0.468192 -0.000015 12 H -0.023332 0.001888 -0.000014 -0.000002 -0.000015 0.471285 13 H -0.000051 -0.002122 0.000027 0.000000 0.000000 -0.000010 14 H 0.000020 0.002179 -0.000021 -0.000004 0.000000 0.001619 15 H 0.000000 -0.000015 0.002226 0.001685 0.000026 -0.000004 16 H 0.000000 0.000025 -0.002390 -0.000009 -0.000058 0.000000 13 14 15 16 1 C 0.002033 -0.000029 0.000052 -0.000003 2 C -0.045781 -0.051190 0.000448 0.000177 3 C 0.384049 0.386926 -0.000307 -0.000588 4 C -0.000639 -0.000214 0.388920 0.384820 5 C 0.000123 0.000474 -0.052429 -0.048290 6 C -0.000001 0.000035 -0.000266 0.002347 7 H -0.000051 0.000020 0.000000 0.000000 8 H -0.002122 0.002179 -0.000015 0.000025 9 H 0.000027 -0.000021 0.002226 -0.002390 10 H 0.000000 -0.000004 0.001685 -0.000009 11 H 0.000000 0.000000 0.000026 -0.000058 12 H -0.000010 0.001619 -0.000004 0.000000 13 H 0.489289 -0.034408 -0.000001 -0.000015 14 H -0.034408 0.495457 -0.000037 0.000000 15 H -0.000001 -0.000037 0.493481 -0.033792 16 H -0.000015 0.000000 -0.033792 0.490855 Mulliken atomic charges: 1 1 C -0.390617 2 C -0.277509 3 C -0.383703 4 C -0.372411 5 C -0.303988 6 C -0.377455 7 H 0.213014 8 H 0.222894 9 H 0.224749 10 H 0.210447 11 H 0.212988 12 H 0.207958 13 H 0.207506 14 H 0.199193 15 H 0.200012 16 H 0.206922 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030355 2 C -0.054615 3 C 0.022997 4 C 0.034522 5 C -0.079239 6 C 0.045980 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 656.7574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0577 Y= 0.4280 Z= -0.3548 Tot= 0.5589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0085 YY= -37.5439 ZZ= -36.8751 XY= 0.0504 XZ= -0.1049 YZ= 0.3071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5326 YY= 0.9319 ZZ= 1.6007 XY= 0.0504 XZ= -0.1049 YZ= 0.3071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2606 YYY= 3.7125 ZZZ= 0.3346 XYY= 0.0641 XXY= -2.7282 XXZ= 5.6305 XZZ= 0.2838 YZZ= 1.0152 YYZ= -2.9904 XYZ= -0.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.3554 YYYY= -339.7647 ZZZZ= -92.8971 XXXY= 0.5424 XXXZ= -1.4507 YYYX= 0.1259 YYYZ= -0.2019 ZZZX= -0.0981 ZZZY= 1.4864 XXYY= -114.4293 XXZZ= -88.2911 YYZZ= -72.7767 XXYZ= -0.1821 YYXZ= 0.1462 ZZXY= -0.0567 N-N= 2.187545868815D+02 E-N=-9.749993054574D+02 KE= 2.304483508814D+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 0.013879303 -0.041801192 -0.025702978 2 6 0.036406122 0.071399521 -0.027544435 3 6 0.005430510 0.018100092 0.027938122 4 6 -0.005208501 0.005682694 0.023927627 5 6 -0.068835583 -0.020803801 0.029223832 6 6 0.018201559 -0.030741719 -0.022172797 7 1 -0.013882964 -0.013353780 -0.006193779 8 1 0.011120073 0.024422682 -0.018549374 9 1 -0.029176947 -0.010385343 0.003846204 10 1 0.012799804 -0.005908726 0.004263784 11 1 0.007872362 0.006913715 -0.017221349 12 1 0.006433108 -0.010818012 0.006973649 13 1 -0.017616896 -0.011506766 0.014257197 14 1 -0.009366175 -0.008762504 0.012419415 15 1 0.014472456 0.009973730 0.000555738 16 1 0.017471768 0.017589408 -0.006020855 ------------------------------------------------------------------- Cartesian Forces: Max 0.071399521 RMS 0.022614598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072792142 RMS 0.017996813 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 --- 0.00659 0.01758 0.01766 0.01918 0.02727 Eigenvalues --- 0.03141 0.03351 0.03991 0.04268 0.04850 Eigenvalues --- 0.05070 0.05191 0.05376 0.05914 0.07336 Eigenvalues --- 0.07523 0.07830 0.08080 0.08247 0.08438 Eigenvalues --- 0.08687 0.10181 0.10470 0.12373 0.15995 Eigenvalues --- 0.15999 0.17329 0.21960 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34595 0.34595 0.38614 0.40533 Eigenvalues --- 0.42310 0.430951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D29 D14 D11 D26 D30 1 0.23015 0.22485 0.22279 0.22271 0.22270 D15 D12 D27 D28 D23 1 0.22181 0.21975 0.21526 0.20796 0.20537 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04603 -0.04603 0.00943 0.04268 2 R2 -0.60834 0.60834 0.00387 0.01758 3 R3 0.00342 -0.00342 0.00793 0.01766 4 R4 0.00252 -0.00252 0.00869 0.01918 5 R5 -0.04571 0.04571 0.01615 0.02727 6 R6 0.00000 0.00000 -0.02262 0.03141 7 R7 0.60834 -0.60834 0.02045 0.03351 8 R8 -0.00342 0.00342 -0.00041 0.03991 9 R9 -0.00252 0.00252 -0.00005 0.00659 10 R10 -0.04583 0.04583 0.00512 0.04850 11 R11 -0.00252 0.00252 0.00200 0.05070 12 R12 -0.00342 0.00342 -0.00651 0.05191 13 R13 0.04559 -0.04559 -0.00575 0.05376 14 R14 0.00000 0.00000 0.00356 0.05914 15 R15 0.00252 -0.00252 -0.00082 0.07336 16 R16 0.00342 -0.00342 0.00472 0.07523 17 A1 0.09873 -0.09873 -0.00090 0.07830 18 A2 -0.01275 0.01275 0.00708 0.08080 19 A3 -0.01183 0.01183 0.00617 0.08247 20 A4 0.02384 -0.02384 0.00421 0.08438 21 A5 -0.00083 0.00083 -0.00339 0.08687 22 A6 -0.01715 0.01715 -0.02002 0.10181 23 A7 0.00033 -0.00033 -0.02563 0.10470 24 A8 -0.00829 0.00829 -0.00303 0.12373 25 A9 0.00795 -0.00795 -0.00039 0.15995 26 A10 -0.09807 0.09807 0.00032 0.15999 27 A11 0.03111 -0.03111 0.00074 0.17329 28 A12 0.02970 -0.02970 0.02106 0.21960 29 A13 -0.02617 0.02617 -0.00176 0.34434 30 A14 -0.00149 0.00149 -0.00858 0.34436 31 A15 0.02745 -0.02745 -0.00356 0.34436 32 A16 -0.13562 0.13562 -0.01045 0.34436 33 A17 -0.00031 0.00031 0.00118 0.34439 34 A18 -0.00548 0.00548 -0.00819 0.34440 35 A19 0.03792 -0.03792 -0.00478 0.34440 36 A20 0.03851 -0.03851 -0.00878 0.34440 37 A21 0.02515 -0.02515 -0.01035 0.34595 38 A22 0.00056 -0.00056 -0.01138 0.34595 39 A23 0.00759 -0.00759 -0.01589 0.38614 40 A24 -0.00815 0.00815 -0.00559 0.40533 41 A25 0.13579 -0.13579 -0.02374 0.42310 42 A26 -0.00422 0.00422 -0.05038 0.43095 43 A27 0.00157 -0.00157 0.000001000.00000 44 A28 -0.01438 0.01438 0.000001000.00000 45 A29 -0.01585 0.01585 0.000001000.00000 46 A30 -0.01668 0.01668 0.000001000.00000 47 D1 0.05188 -0.05188 0.000001000.00000 48 D2 0.05149 -0.05149 0.000001000.00000 49 D3 0.13869 -0.13869 0.000001000.00000 50 D4 0.13830 -0.13830 0.000001000.00000 51 D5 -0.00255 0.00255 0.000001000.00000 52 D6 -0.00294 0.00294 0.000001000.00000 53 D7 -0.00707 0.00707 0.000001000.00000 54 D8 -0.01829 0.01829 0.000001000.00000 55 D9 0.00106 -0.00106 0.000001000.00000 56 D10 -0.00449 0.00449 0.000001000.00000 57 D11 -0.01571 0.01571 0.000001000.00000 58 D12 0.00363 -0.00363 0.000001000.00000 59 D13 0.00410 -0.00410 0.000001000.00000 60 D14 -0.00712 0.00712 0.000001000.00000 61 D15 0.01223 -0.01223 0.000001000.00000 62 D16 0.05189 -0.05189 0.000001000.00000 63 D17 0.13430 -0.13430 0.000001000.00000 64 D18 0.00090 -0.00090 0.000001000.00000 65 D19 0.05239 -0.05239 0.000001000.00000 66 D20 0.13479 -0.13479 0.000001000.00000 67 D21 0.00140 -0.00140 0.000001000.00000 68 D22 -0.00692 0.00692 0.000001000.00000 69 D23 -0.02276 0.02276 0.000001000.00000 70 D24 0.00616 -0.00616 0.000001000.00000 71 D25 -0.00755 0.00755 0.000001000.00000 72 D26 -0.02340 0.02340 0.000001000.00000 73 D27 0.00553 -0.00553 0.000001000.00000 74 D28 0.00647 -0.00647 0.000001000.00000 75 D29 -0.00937 0.00937 0.000001000.00000 76 D30 0.01955 -0.01955 0.000001000.00000 77 D31 -0.06508 0.06508 0.000001000.00000 78 D32 -0.06485 0.06485 0.000001000.00000 79 D33 0.00459 -0.00459 0.000001000.00000 80 D34 0.00482 -0.00482 0.000001000.00000 81 D35 -0.14087 0.14087 0.000001000.00000 82 D36 -0.14064 0.14064 0.000001000.00000 83 D37 -0.06427 0.06427 0.000001000.00000 84 D38 0.00860 -0.00860 0.000001000.00000 85 D39 -0.14419 0.14419 0.000001000.00000 86 D40 -0.06438 0.06438 0.000001000.00000 87 D41 0.00849 -0.00849 0.000001000.00000 88 D42 -0.14429 0.14429 0.000001000.00000 RFO step: Lambda0=4.466791337D-02 Lambda=-3.98393098D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.070 Iteration 1 RMS(Cart)= 0.03631924 RMS(Int)= 0.00145995 Iteration 2 RMS(Cart)= 0.00215736 RMS(Int)= 0.00017826 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00017826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68634 -0.07279 0.00000 0.00976 0.00964 2.69598 R2 5.11339 0.02954 0.00000 -0.18938 -0.18936 4.92403 R3 2.06601 -0.01559 0.00000 -0.00028 -0.00028 2.06572 R4 2.06594 -0.01427 0.00000 -0.00046 -0.00046 2.06548 R5 2.69734 -0.05155 0.00000 -0.01923 -0.01935 2.67800 R6 2.06337 -0.02277 0.00000 -0.00207 -0.00207 2.06130 R7 5.04084 0.01611 0.00000 0.21322 0.21321 5.25405 R8 2.06601 -0.01272 0.00000 -0.00230 -0.00230 2.06371 R9 2.06594 -0.01123 0.00000 -0.00186 -0.00186 2.06408 R10 2.67467 -0.04014 0.00000 -0.01820 -0.01808 2.65658 R11 2.06594 -0.01153 0.00000 -0.00189 -0.00189 2.06405 R12 2.06601 -0.01231 0.00000 -0.00226 -0.00226 2.06375 R13 2.66550 -0.06308 0.00000 0.01060 0.01072 2.67622 R14 2.06337 -0.02070 0.00000 -0.00188 -0.00188 2.06149 R15 2.06594 -0.01463 0.00000 -0.00049 -0.00049 2.06545 R16 2.06601 -0.01529 0.00000 -0.00026 -0.00026 2.06575 A1 1.40383 0.01663 0.00000 0.03803 0.03781 1.44163 A2 2.11167 -0.00155 0.00000 -0.00466 -0.00519 2.10648 A3 2.09665 -0.00281 0.00000 -0.00434 -0.00458 2.09208 A4 1.76169 0.00151 0.00000 0.00771 0.00791 1.76959 A5 1.85255 -0.02016 0.00000 -0.00456 -0.00448 1.84807 A6 2.02315 0.00478 0.00000 -0.00514 -0.00534 2.01780 A7 2.19557 0.01906 0.00000 0.00168 0.00162 2.19718 A8 2.04178 -0.00943 0.00000 -0.00352 -0.00349 2.03829 A9 2.04577 -0.00950 0.00000 0.00188 0.00191 2.04768 A10 1.41594 0.02130 0.00000 -0.02679 -0.02702 1.38892 A11 2.08367 -0.00379 0.00000 0.01002 0.00964 2.09332 A12 2.06895 -0.00621 0.00000 0.00896 0.00866 2.07761 A13 1.92750 -0.00390 0.00000 -0.01063 -0.01039 1.91712 A14 2.02820 -0.02536 0.00000 -0.00652 -0.00642 2.02178 A15 1.89633 0.01398 0.00000 0.01173 0.01143 1.90776 A16 1.46091 0.01649 0.00000 -0.03980 -0.03965 1.42126 A17 1.97148 -0.02399 0.00000 -0.00597 -0.00586 1.96562 A18 1.95540 -0.00293 0.00000 -0.00389 -0.00379 1.95161 A19 2.06726 -0.00385 0.00000 0.01183 0.01124 2.07850 A20 2.06810 -0.00230 0.00000 0.01294 0.01239 2.08049 A21 1.90139 0.01242 0.00000 0.01081 0.01052 1.91192 A22 2.18085 0.01773 0.00000 0.00160 0.00168 2.18253 A23 2.04871 -0.00828 0.00000 0.00191 0.00187 2.05058 A24 2.05353 -0.00961 0.00000 -0.00357 -0.00361 2.04992 A25 1.44459 0.01341 0.00000 0.05017 0.05034 1.49493 A26 1.79543 -0.01918 0.00000 -0.00562 -0.00560 1.78984 A27 1.78626 0.00260 0.00000 0.00020 0.00017 1.78643 A28 2.09960 -0.00199 0.00000 -0.00526 -0.00566 2.09394 A29 2.10058 -0.00090 0.00000 -0.00536 -0.00595 2.09463 A30 2.02801 0.00384 0.00000 -0.00515 -0.00535 2.02265 D1 1.87663 -0.02910 0.00000 0.00658 0.00656 1.88319 D2 -1.27762 -0.01653 0.00000 0.01102 0.01104 -1.26658 D3 -2.71222 -0.01747 0.00000 0.03827 0.03814 -2.67409 D4 0.41671 -0.00490 0.00000 0.04271 0.04262 0.45933 D5 0.07562 -0.01514 0.00000 -0.00947 -0.00943 0.06619 D6 -3.07864 -0.00256 0.00000 -0.00503 -0.00494 -3.08358 D7 0.01768 -0.00046 0.00000 -0.00267 -0.00260 0.01508 D8 -2.06826 -0.00128 0.00000 -0.00693 -0.00690 -2.07516 D9 2.10481 0.00098 0.00000 0.00085 0.00108 2.10589 D10 -2.07583 -0.00084 0.00000 -0.00205 -0.00221 -2.07804 D11 2.12141 -0.00167 0.00000 -0.00631 -0.00650 2.11491 D12 0.01129 0.00059 0.00000 0.00146 0.00148 0.01277 D13 2.09044 0.00124 0.00000 0.00200 0.00197 2.09241 D14 0.00449 0.00041 0.00000 -0.00226 -0.00232 0.00217 D15 -2.10562 0.00267 0.00000 0.00552 0.00566 -2.09996 D16 -1.88426 0.02727 0.00000 0.02767 0.02775 -1.85651 D17 2.50483 0.02030 0.00000 0.05414 0.05436 2.55919 D18 0.12428 0.00906 0.00000 0.00684 0.00674 0.13102 D19 1.27002 0.01468 0.00000 0.02325 0.02328 1.29330 D20 -0.62407 0.00770 0.00000 0.04973 0.04988 -0.57419 D21 -3.00463 -0.00354 0.00000 0.00242 0.00227 -3.00236 D22 -0.01513 0.00027 0.00000 -0.00205 -0.00211 -0.01723 D23 2.04915 0.00056 0.00000 -0.00654 -0.00646 2.04269 D24 -2.07875 -0.00358 0.00000 0.00023 0.00010 -2.07865 D25 2.04702 0.00336 0.00000 -0.00068 -0.00066 2.04636 D26 -2.17189 0.00365 0.00000 -0.00517 -0.00501 -2.17690 D27 -0.01660 -0.00049 0.00000 0.00160 0.00155 -0.01506 D28 -2.06636 -0.00084 0.00000 0.00116 0.00112 -2.06524 D29 -0.00208 -0.00055 0.00000 -0.00333 -0.00323 -0.00531 D30 2.15320 -0.00469 0.00000 0.00344 0.00332 2.15653 D31 1.81620 -0.02776 0.00000 -0.03187 -0.03180 1.78440 D32 -1.31039 -0.01448 0.00000 -0.02720 -0.02717 -1.33756 D33 -0.15146 -0.00887 0.00000 -0.00478 -0.00462 -0.15608 D34 3.00514 0.00441 0.00000 -0.00011 0.00001 3.00515 D35 -2.51760 -0.02242 0.00000 -0.05656 -0.05666 -2.57427 D36 0.63900 -0.00914 0.00000 -0.05189 -0.05204 0.58696 D37 -1.80969 0.02958 0.00000 -0.01095 -0.01105 -1.82074 D38 -0.05188 0.01506 0.00000 0.01127 0.01119 -0.04069 D39 2.72634 0.01887 0.00000 -0.04003 -0.04003 2.68631 D40 1.31686 0.01628 0.00000 -0.01559 -0.01563 1.30122 D41 3.07466 0.00176 0.00000 0.00663 0.00661 3.08127 D42 -0.43030 0.00557 0.00000 -0.04467 -0.04461 -0.47492 Item Value Threshold Converged? Maximum Force 0.072792 0.000450 NO RMS Force 0.017997 0.000300 NO Maximum Displacement 0.082334 0.001800 NO RMS Displacement 0.037621 0.001200 NO Predicted change in Energy=-5.909179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591456 2.304818 1.474671 2 6 0 1.079286 1.098243 0.890267 3 6 0 1.008344 0.751975 -0.482080 4 6 0 -0.941441 -0.932185 0.562973 5 6 0 -0.528037 -0.322170 1.760162 6 6 0 -1.230230 0.707206 2.433157 7 1 0 1.036063 2.700141 2.391724 8 1 0 1.555530 0.383745 1.562960 9 1 0 0.415221 -0.655157 2.195400 10 1 0 -2.150435 1.111495 2.003746 11 1 0 -1.110139 0.836054 3.512022 12 1 0 0.057259 3.031486 0.857219 13 1 0 1.805173 0.159418 -0.936557 14 1 0 0.658613 1.497549 -1.199606 15 1 0 -1.937985 -0.714325 0.172533 16 1 0 -0.703675 -1.984141 0.391191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426650 0.000000 3 C 2.532585 1.417135 0.000000 4 C 3.695829 2.883244 2.780322 0.000000 5 C 2.869815 2.314687 2.922653 1.405803 0.000000 6 C 2.605686 2.804867 3.675842 2.503715 1.416197 7 H 1.093134 2.195978 3.472012 4.522018 3.461162 8 H 2.151221 1.090793 2.148766 2.994413 2.208722 9 H 3.051551 2.284462 3.082323 2.140583 1.090893 10 H 3.036759 3.416301 4.035650 2.777431 2.178740 11 H 3.033726 3.425773 4.521934 3.442676 2.179298 12 H 1.093005 2.187021 2.809707 4.098130 3.522057 13 H 3.448169 2.178438 1.092067 3.314223 3.598345 14 H 2.794271 2.168867 1.092262 3.401539 3.671477 15 H 4.148357 3.592279 3.355504 1.092248 2.159238 16 H 4.609389 3.595708 3.343642 1.092087 2.160342 6 7 8 9 10 6 C 0.000000 7 H 3.018210 0.000000 8 H 2.936379 2.514435 0.000000 9 H 2.149435 3.417896 1.667214 0.000000 10 H 1.092987 3.581633 3.802379 3.120959 0.000000 11 H 1.093149 3.055499 3.333049 2.506776 1.852831 12 H 3.089252 1.850014 3.123046 3.938299 3.142419 13 H 4.568229 4.257260 2.521950 3.522024 5.019828 14 H 4.170052 3.806094 3.110755 4.027338 4.277997 15 H 2.762624 5.042653 3.917102 3.103719 2.594629 16 H 3.419099 5.382501 3.476195 2.504655 3.778415 11 12 13 14 15 11 H 0.000000 12 H 3.637405 0.000000 13 H 5.361598 3.810724 0.000000 14 H 5.075973 2.635360 1.781682 0.000000 15 H 3.773751 4.298941 4.000592 3.676611 0.000000 16 H 4.225908 5.094381 3.556976 4.063081 1.784311 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 -1.338033 1.246262 0.180128 2 6 0 -1.137771 -0.031604 -0.421770 3 6 0 -1.372298 -1.286051 0.194371 4 6 0 1.407342 -1.227783 0.214352 5 6 0 1.176657 0.002836 -0.424900 6 6 0 1.267472 1.271961 0.196941 7 1 0 -1.558626 2.123637 -0.433464 8 1 0 -0.778457 -0.039001 -1.451658 9 1 0 0.888485 -0.022345 -1.476742 10 1 0 1.497411 1.342441 1.263141 11 1 0 1.496496 2.158396 -0.400349 12 1 0 -1.644662 1.312732 1.227134 13 1 0 -1.721078 -2.130420 -0.403964 14 1 0 -1.854943 -1.313684 1.173824 15 1 0 1.820392 -1.231732 1.225481 16 1 0 1.834776 -2.053740 -0.358143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2813367 3.1446172 2.0674187 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 218.6069016877 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) = -231.491502755 A.U. after 14 cycles Convg = 0.6734D-08 -V/T = 2.0045 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 -0.004208280 -0.036624665 -0.012299760 2 6 0.037549332 0.051060640 -0.046430984 3 6 0.017774940 0.031276369 0.036310672 4 6 -0.011252347 0.002703667 0.043784269 5 6 -0.061487960 -0.035463182 0.007166961 6 6 0.019823829 -0.007033029 -0.019799155 7 1 -0.011572729 -0.012843036 -0.007363180 8 1 0.009705421 0.022628590 -0.016550613 9 1 -0.026784259 -0.008894792 0.003572253 10 1 0.012422998 -0.006482993 0.004366245 11 1 0.006780060 0.004628041 -0.016741914 12 1 0.006561288 -0.010864019 0.006762113 13 1 -0.018707213 -0.012927579 0.013247672 14 1 -0.008889837 -0.008488624 0.011590783 15 1 0.014019803 0.009704910 0.000071982 16 1 0.018264954 0.017619701 -0.007687343 ------------------------------------------------------------------- Cartesian Forces: Max 0.061487960 RMS 0.021916287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064901435 RMS 0.016805751 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 --- -0.07333 0.00653 0.01766 0.01781 0.01935 Eigenvalues --- 0.02764 0.03199 0.03444 0.04058 0.04726 Eigenvalues --- 0.04985 0.05241 0.05618 0.05947 0.07377 Eigenvalues --- 0.07526 0.07845 0.07976 0.08152 0.08380 Eigenvalues --- 0.08606 0.10189 0.10476 0.12316 0.15992 Eigenvalues --- 0.15999 0.17353 0.21922 0.34428 0.34434 Eigenvalues --- 0.34436 0.34436 0.34438 0.34440 0.34440 Eigenvalues --- 0.34440 0.34586 0.34595 0.36637 0.38710 Eigenvalues --- 0.41018 0.428721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 1 0.60460 -0.60405 0.14857 0.14847 0.14517 D36 D4 D3 D17 D20 1 0.14510 -0.14206 -0.14122 -0.14025 -0.13947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04524 -0.04524 -0.01433 -0.07333 2 R2 -0.60460 0.60460 0.00013 0.00653 3 R3 0.00342 -0.00342 0.00109 0.01766 4 R4 0.00253 -0.00253 0.00570 0.01781 5 R5 -0.04610 0.04610 -0.00696 0.01935 6 R6 0.00005 -0.00005 0.00946 0.02764 7 R7 0.60405 -0.60405 -0.01461 0.03199 8 R8 -0.00336 0.00336 0.02645 0.03444 9 R9 -0.00248 0.00248 0.00005 0.04058 10 R10 -0.04511 0.04511 0.00557 0.04726 11 R11 -0.00248 0.00248 -0.00618 0.04985 12 R12 -0.00336 0.00336 0.00374 0.05241 13 R13 0.04590 -0.04590 -0.00594 0.05618 14 R14 0.00004 -0.00004 0.00376 0.05947 15 R15 0.00253 -0.00253 0.00115 0.07377 16 R16 0.00342 -0.00342 -0.00329 0.07526 17 A1 0.09669 -0.09669 -0.00006 0.07845 18 A2 -0.01598 0.01598 0.00517 0.07976 19 A3 -0.01393 0.01393 0.00234 0.08152 20 A4 0.02858 -0.02858 -0.00501 0.08380 21 A5 0.00409 -0.00409 -0.00343 0.08606 22 A6 -0.02029 0.02029 -0.01795 0.10189 23 A7 -0.00073 0.00073 -0.02531 0.10476 24 A8 -0.00755 0.00755 -0.00296 0.12316 25 A9 0.00829 -0.00829 0.00026 0.15992 26 A10 -0.09895 0.09895 -0.00032 0.15999 27 A11 0.02941 -0.02941 0.00078 0.17353 28 A12 0.02862 -0.02862 0.01840 0.21922 29 A13 -0.02900 0.02900 -0.01688 0.34428 30 A14 -0.00541 0.00541 0.00193 0.34434 31 A15 0.02986 -0.02986 0.00000 0.34436 32 A16 -0.13395 0.13395 -0.00058 0.34436 33 A17 -0.00391 0.00391 -0.00245 0.34438 34 A18 -0.00905 0.00905 -0.00552 0.34440 35 A19 0.03520 -0.03520 -0.00002 0.34440 36 A20 0.03587 -0.03587 -0.00129 0.34440 37 A21 0.02734 -0.02734 -0.01496 0.34586 38 A22 0.00024 -0.00024 -0.00141 0.34595 39 A23 0.00777 -0.00777 -0.00955 0.36637 40 A24 -0.00801 0.00801 -0.01487 0.38710 41 A25 0.13578 -0.13578 0.00592 0.41018 42 A26 0.00081 -0.00081 -0.05151 0.42872 43 A27 0.00592 -0.00592 0.000001000.00000 44 A28 -0.01767 0.01767 0.000001000.00000 45 A29 -0.01971 0.01971 0.000001000.00000 46 A30 -0.01995 0.01995 0.000001000.00000 47 D1 0.05122 -0.05122 0.000001000.00000 48 D2 0.05207 -0.05207 0.000001000.00000 49 D3 0.14122 -0.14122 0.000001000.00000 50 D4 0.14206 -0.14206 0.000001000.00000 51 D5 -0.00744 0.00744 0.000001000.00000 52 D6 -0.00660 0.00660 0.000001000.00000 53 D7 -0.00665 0.00665 0.000001000.00000 54 D8 -0.01748 0.01748 0.000001000.00000 55 D9 0.00175 -0.00175 0.000001000.00000 56 D10 -0.00462 0.00462 0.000001000.00000 57 D11 -0.01545 0.01545 0.000001000.00000 58 D12 0.00378 -0.00378 0.000001000.00000 59 D13 0.00341 -0.00341 0.000001000.00000 60 D14 -0.00742 0.00742 0.000001000.00000 61 D15 0.01181 -0.01181 0.000001000.00000 62 D16 0.05228 -0.05228 0.000001000.00000 63 D17 0.14025 -0.14025 0.000001000.00000 64 D18 -0.00466 0.00466 0.000001000.00000 65 D19 0.05150 -0.05150 0.000001000.00000 66 D20 0.13947 -0.13947 0.000001000.00000 67 D21 -0.00544 0.00544 0.000001000.00000 68 D22 -0.00729 0.00729 0.000001000.00000 69 D23 -0.02180 0.02180 0.000001000.00000 70 D24 0.00445 -0.00445 0.000001000.00000 71 D25 -0.00634 0.00634 0.000001000.00000 72 D26 -0.02086 0.02086 0.000001000.00000 73 D27 0.00540 -0.00540 0.000001000.00000 74 D28 0.00566 -0.00566 0.000001000.00000 75 D29 -0.00886 0.00886 0.000001000.00000 76 D30 0.01740 -0.01740 0.000001000.00000 77 D31 -0.06407 0.06407 0.000001000.00000 78 D32 -0.06401 0.06401 0.000001000.00000 79 D33 0.01061 -0.01061 0.000001000.00000 80 D34 0.01067 -0.01067 0.000001000.00000 81 D35 -0.14517 0.14517 0.000001000.00000 82 D36 -0.14510 0.14510 0.000001000.00000 83 D37 -0.06460 0.06460 0.000001000.00000 84 D38 0.01341 -0.01341 0.000001000.00000 85 D39 -0.14857 0.14857 0.000001000.00000 86 D40 -0.06450 0.06450 0.000001000.00000 87 D41 0.01351 -0.01351 0.000001000.00000 88 D42 -0.14847 0.14847 0.000001000.00000 RFO step: Lambda0=2.700859991D-03 Lambda=-3.48315196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.07119601 RMS(Int)= 0.00305528 Iteration 2 RMS(Cart)= 0.00430257 RMS(Int)= 0.00049717 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00049713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69598 -0.05355 0.00000 -0.05149 -0.05151 2.64446 R2 4.92403 0.01384 0.00000 0.21756 0.21747 5.14151 R3 2.06572 -0.01553 0.00000 -0.01673 -0.01673 2.04899 R4 2.06548 -0.01425 0.00000 -0.01526 -0.01526 2.05022 R5 2.67800 -0.06490 0.00000 -0.05240 -0.05243 2.62557 R6 2.06130 -0.02079 0.00000 -0.02139 -0.02139 2.03991 R7 5.25405 0.02553 0.00000 0.02060 0.02068 5.27473 R8 2.06371 -0.01215 0.00000 -0.01209 -0.01209 2.05161 R9 2.06408 -0.01056 0.00000 -0.01056 -0.01056 2.05351 R10 2.65658 -0.05468 0.00000 -0.04078 -0.04076 2.61582 R11 2.06405 -0.01088 0.00000 -0.01090 -0.01090 2.05315 R12 2.06375 -0.01179 0.00000 -0.01172 -0.01172 2.05202 R13 2.67622 -0.04354 0.00000 -0.04111 -0.04108 2.63515 R14 2.06149 -0.01902 0.00000 -0.01958 -0.01958 2.04191 R15 2.06545 -0.01457 0.00000 -0.01559 -0.01559 2.04985 R16 2.06575 -0.01523 0.00000 -0.01642 -0.01642 2.04933 A1 1.44163 0.01960 0.00000 0.04499 0.04500 1.48663 A2 2.10648 -0.00219 0.00000 -0.00288 -0.00283 2.10365 A3 2.09208 -0.00342 0.00000 -0.00387 -0.00324 2.08884 A4 1.76959 -0.00028 0.00000 -0.01289 -0.01282 1.75677 A5 1.84807 -0.01895 0.00000 -0.04555 -0.04583 1.80224 A6 2.01780 0.00514 0.00000 0.01148 0.01082 2.02862 A7 2.19718 0.01657 0.00000 0.01463 0.01425 2.21143 A8 2.03829 -0.00778 0.00000 -0.00472 -0.00506 2.03324 A9 2.04768 -0.00872 0.00000 -0.00957 -0.00992 2.03776 A10 1.38892 0.01525 0.00000 0.07378 0.07405 1.46296 A11 2.09332 -0.00217 0.00000 -0.00599 -0.00600 2.08732 A12 2.07761 -0.00445 0.00000 -0.01244 -0.01080 2.06682 A13 1.91712 -0.00295 0.00000 -0.01548 -0.01610 1.90101 A14 2.02178 -0.02336 0.00000 -0.06410 -0.06448 1.95730 A15 1.90776 0.01261 0.00000 0.02134 0.02010 1.92786 A16 1.42126 0.01194 0.00000 0.07746 0.07776 1.49902 A17 1.96562 -0.02242 0.00000 -0.06405 -0.06446 1.90116 A18 1.95161 -0.00253 0.00000 -0.02124 -0.02220 1.92941 A19 2.07850 -0.00308 0.00000 -0.01262 -0.01095 2.06755 A20 2.08049 -0.00078 0.00000 -0.00226 -0.00205 2.07844 A21 1.91192 0.01158 0.00000 0.01977 0.01829 1.93021 A22 2.18253 0.01541 0.00000 0.01296 0.01269 2.19523 A23 2.05058 -0.00789 0.00000 -0.00860 -0.00900 2.04158 A24 2.04992 -0.00772 0.00000 -0.00519 -0.00558 2.04434 A25 1.49493 0.01517 0.00000 0.03232 0.03233 1.52726 A26 1.78984 -0.01736 0.00000 -0.04243 -0.04266 1.74717 A27 1.78643 0.00121 0.00000 -0.00952 -0.00951 1.77692 A28 2.09394 -0.00216 0.00000 -0.00409 -0.00371 2.09024 A29 2.09463 -0.00158 0.00000 0.00165 0.00164 2.09627 A30 2.02265 0.00392 0.00000 0.00999 0.00949 2.03214 D1 1.88319 -0.02536 0.00000 -0.12152 -0.12182 1.76137 D2 -1.26658 -0.01328 0.00000 -0.07002 -0.07020 -1.33678 D3 -2.67409 -0.01423 0.00000 -0.11030 -0.11049 -2.78457 D4 0.45933 -0.00214 0.00000 -0.05880 -0.05887 0.40046 D5 0.06619 -0.01444 0.00000 -0.09413 -0.09423 -0.02804 D6 -3.08358 -0.00236 0.00000 -0.04263 -0.04261 -3.12619 D7 0.01508 -0.00027 0.00000 -0.00150 -0.00139 0.01369 D8 -2.07516 -0.00060 0.00000 -0.00250 -0.00201 -2.07716 D9 2.10589 0.00132 0.00000 0.00658 0.00665 2.11253 D10 -2.07804 -0.00113 0.00000 -0.00609 -0.00599 -2.08402 D11 2.11491 -0.00146 0.00000 -0.00710 -0.00661 2.10831 D12 0.01277 0.00046 0.00000 0.00199 0.00205 0.01482 D13 2.09241 0.00096 0.00000 0.00546 0.00494 2.09735 D14 0.00217 0.00063 0.00000 0.00445 0.00432 0.00649 D15 -2.09996 0.00255 0.00000 0.01354 0.01297 -2.08699 D16 -1.85651 0.02710 0.00000 0.10629 0.10608 -1.75043 D17 2.55919 0.02214 0.00000 0.08378 0.08380 2.64299 D18 0.13102 0.00819 0.00000 0.07114 0.07108 0.20210 D19 1.29330 0.01496 0.00000 0.05452 0.05432 1.34762 D20 -0.57419 0.00999 0.00000 0.03201 0.03204 -0.54215 D21 -3.00236 -0.00396 0.00000 0.01938 0.01932 -2.98303 D22 -0.01723 0.00046 0.00000 0.00511 0.00501 -0.01223 D23 2.04269 0.00066 0.00000 0.01850 0.01706 2.05975 D24 -2.07865 -0.00304 0.00000 -0.02047 -0.02052 -2.09917 D25 2.04636 0.00295 0.00000 0.02191 0.02201 2.06838 D26 -2.17690 0.00314 0.00000 0.03530 0.03407 -2.14283 D27 -0.01506 -0.00056 0.00000 -0.00367 -0.00351 -0.01857 D28 -2.06524 -0.00045 0.00000 -0.01149 -0.01023 -2.07547 D29 -0.00531 -0.00025 0.00000 0.00191 0.00183 -0.00348 D30 2.15653 -0.00395 0.00000 -0.03706 -0.03576 2.12077 D31 1.78440 -0.02718 0.00000 -0.10052 -0.10043 1.68397 D32 -1.33756 -0.01450 0.00000 -0.04919 -0.04912 -1.38667 D33 -0.15608 -0.00775 0.00000 -0.06816 -0.06807 -0.22415 D34 3.00515 0.00493 0.00000 -0.01683 -0.01676 2.98839 D35 -2.57427 -0.02366 0.00000 -0.08313 -0.08302 -2.65729 D36 0.58696 -0.01098 0.00000 -0.03181 -0.03171 0.55525 D37 -1.82074 0.02593 0.00000 0.12137 0.12167 -1.69907 D38 -0.04069 0.01448 0.00000 0.09070 0.09077 0.05008 D39 2.68631 0.01589 0.00000 0.11374 0.11385 2.80015 D40 1.30122 0.01326 0.00000 0.07002 0.07025 1.37147 D41 3.08127 0.00180 0.00000 0.03935 0.03935 3.12062 D42 -0.47492 0.00321 0.00000 0.06239 0.06243 -0.41249 Item Value Threshold Converged? Maximum Force 0.064901 0.000450 NO RMS Force 0.016806 0.000300 NO Maximum Displacement 0.294165 0.001800 NO RMS Displacement 0.072609 0.001200 NO Predicted change in Energy=-4.785895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637052 2.321150 1.442536 2 6 0 1.164018 1.166057 0.854013 3 6 0 1.014439 0.765246 -0.467874 4 6 0 -0.941907 -0.926300 0.582146 5 6 0 -0.606452 -0.386988 1.812071 6 6 0 -1.268446 0.661163 2.450552 7 1 0 1.063141 2.716475 2.357868 8 1 0 1.711195 0.500769 1.504595 9 1 0 0.283329 -0.771470 2.289578 10 1 0 -2.155170 1.092709 1.998734 11 1 0 -1.149751 0.809467 3.518245 12 1 0 0.065592 3.018679 0.839248 13 1 0 1.786580 0.162506 -0.936036 14 1 0 0.602736 1.475198 -1.180143 15 1 0 -1.903043 -0.666117 0.147448 16 1 0 -0.698310 -1.964393 0.376803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399390 0.000000 3 C 2.492574 1.389392 0.000000 4 C 3.712050 2.981072 2.791265 0.000000 5 C 3.002810 2.542516 3.025406 1.384234 0.000000 6 C 2.720767 2.953089 3.706697 2.473380 1.394459 7 H 1.084281 2.162302 3.434309 4.521417 3.566079 8 H 2.114574 1.079476 2.108566 3.150617 2.500828 9 H 3.225972 2.567191 3.240302 2.107250 1.080532 10 H 3.100795 3.511805 4.029616 2.748659 2.150087 11 H 3.128325 3.546662 4.535947 3.417127 2.153533 12 H 1.084929 2.153826 2.772514 4.079708 3.605079 13 H 3.411563 2.144522 1.085667 3.306814 3.685192 14 H 2.755950 2.132697 1.086673 3.355410 3.726019 15 H 4.129540 3.641835 3.307435 1.086481 2.128388 16 H 4.613552 3.673651 3.331354 1.085884 2.134629 6 7 8 9 10 6 C 0.000000 7 H 3.109533 0.000000 8 H 3.130307 2.461180 0.000000 9 H 2.118102 3.574707 2.067266 0.000000 10 H 1.084735 3.622585 3.942505 3.083185 0.000000 11 H 1.084459 3.143254 3.512135 2.462255 1.843911 12 H 3.151799 1.841911 3.080677 4.064000 3.159993 13 H 4.588117 4.230357 2.465113 3.679220 5.001554 14 H 4.164843 3.777600 3.063660 4.145901 4.225825 15 H 2.732887 5.012597 4.033136 3.062686 2.565988 16 H 3.393971 5.379392 3.626934 2.458738 3.754861 11 12 13 14 15 11 H 0.000000 12 H 3.678954 0.000000 13 H 5.374124 3.777718 0.000000 14 H 5.058582 2.597845 1.784442 0.000000 15 H 3.755937 4.234600 3.933685 3.553400 0.000000 16 H 4.215063 5.062451 3.524475 3.993443 1.785920 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 -1.374024 1.241995 0.181423 2 6 0 -1.253039 -0.013328 -0.425057 3 6 0 -1.397944 -1.250447 0.190531 4 6 0 1.393215 -1.232086 0.206415 5 6 0 1.289462 -0.004812 -0.425359 6 6 0 1.346687 1.240844 0.198806 7 1 0 -1.570327 2.125548 -0.415624 8 1 0 -0.982640 -0.019239 -1.470101 9 1 0 1.084560 -0.015458 -1.486231 10 1 0 1.530229 1.300327 1.266244 11 1 0 1.572725 2.129532 -0.380152 12 1 0 -1.629587 1.307842 1.233764 13 1 0 -1.741081 -2.101284 -0.389992 14 1 0 -1.813083 -1.283213 1.194246 15 1 0 1.739977 -1.256893 1.235774 16 1 0 1.783087 -2.080159 -0.348487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3618700 2.9377173 1.9948959 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 217.2830758528 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) = -231.528546675 A.U. after 14 cycles Convg = 0.3301D-08 -V/T = 2.0036 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 -0.002530006 -0.026310986 -0.010499405 2 6 0.013931849 0.029914005 -0.011572286 3 6 0.007995232 0.018371820 0.010145548 4 6 -0.012799446 -0.001482654 0.015344654 5 6 -0.027484806 -0.006037491 0.010464690 6 6 0.014535594 -0.007051247 -0.015707152 7 1 -0.009596773 -0.009204004 -0.002847056 8 1 0.005397507 0.007686772 -0.004861228 9 1 -0.009886572 -0.004332167 0.003037663 10 1 0.007416986 -0.002592004 0.003259610 11 1 0.006215212 0.005434874 -0.010991255 12 1 0.003057339 -0.005858469 0.005133184 13 1 -0.014486298 -0.012047945 0.010445679 14 1 -0.008941307 -0.007985572 0.007436864 15 1 0.011049529 0.008140577 -0.002324182 16 1 0.016125961 0.013354489 -0.006465329 ------------------------------------------------------------------- Cartesian Forces: Max 0.029914005 RMS 0.011580942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033149148 RMS 0.008392420 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 --- -0.07892 0.00600 0.01058 0.01796 0.01854 Eigenvalues --- 0.02299 0.03242 0.04409 0.04578 0.05403 Eigenvalues --- 0.05483 0.05697 0.05919 0.06810 0.07293 Eigenvalues --- 0.07817 0.07870 0.07958 0.08084 0.08187 Eigenvalues --- 0.08300 0.10263 0.12057 0.13167 0.15961 Eigenvalues --- 0.15985 0.17488 0.24674 0.34378 0.34434 Eigenvalues --- 0.34436 0.34436 0.34439 0.34439 0.34440 Eigenvalues --- 0.34440 0.34595 0.35173 0.36985 0.39006 Eigenvalues --- 0.41135 0.451191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D35 1 0.60600 -0.60597 0.14681 0.14662 0.14392 D36 D4 D3 D17 D20 1 0.14356 -0.14021 -0.14017 -0.13788 -0.13750 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04531 -0.04531 -0.00396 -0.07892 2 R2 -0.60600 0.60600 0.00083 0.00600 3 R3 0.00341 -0.00341 -0.01617 0.01058 4 R4 0.00251 -0.00251 0.00071 0.01796 5 R5 -0.04564 0.04564 0.00206 0.01854 6 R6 0.00000 0.00000 0.00866 0.02299 7 R7 0.60597 -0.60597 0.00140 0.03242 8 R8 -0.00340 0.00340 0.00031 0.04409 9 R9 -0.00251 0.00251 0.00846 0.04578 10 R10 -0.04529 0.04529 0.00184 0.05403 11 R11 -0.00251 0.00251 -0.00062 0.05483 12 R12 -0.00340 0.00340 -0.00130 0.05697 13 R13 0.04545 -0.04545 0.00148 0.05919 14 R14 0.00000 0.00000 -0.00128 0.06810 15 R15 0.00251 -0.00251 0.00129 0.07293 16 R16 0.00341 -0.00341 -0.00274 0.07817 17 A1 0.09801 -0.09801 0.00526 0.07870 18 A2 -0.01679 0.01679 -0.00359 0.07958 19 A3 -0.01229 0.01229 0.00032 0.08084 20 A4 0.02666 -0.02666 -0.00466 0.08187 21 A5 0.00217 -0.00217 0.00784 0.08300 22 A6 -0.01844 0.01844 -0.00061 0.10263 23 A7 -0.00032 0.00032 -0.00326 0.12057 24 A8 -0.00762 0.00762 -0.00769 0.13167 25 A9 0.00793 -0.00793 -0.00037 0.15961 26 A10 -0.09857 0.09857 -0.00009 0.15985 27 A11 0.03111 -0.03111 -0.00003 0.17488 28 A12 0.02657 -0.02657 0.00178 0.24674 29 A13 -0.02771 0.02771 -0.01012 0.34378 30 A14 -0.00394 0.00394 0.00004 0.34434 31 A15 0.02767 -0.02767 -0.00007 0.34436 32 A16 -0.13515 0.13515 -0.00003 0.34436 33 A17 -0.00219 0.00219 -0.00069 0.34439 34 A18 -0.00627 0.00627 -0.00042 0.34439 35 A19 0.03275 -0.03275 -0.00005 0.34440 36 A20 0.03708 -0.03708 -0.00003 0.34440 37 A21 0.02578 -0.02578 -0.00029 0.34595 38 A22 0.00019 -0.00019 -0.00404 0.35173 39 A23 0.00754 -0.00754 -0.00471 0.36985 40 A24 -0.00774 0.00774 -0.00658 0.39006 41 A25 0.13598 -0.13598 0.00011 0.41135 42 A26 -0.00105 0.00105 -0.02701 0.45119 43 A27 0.00369 -0.00369 0.000001000.00000 44 A28 -0.01486 0.01486 0.000001000.00000 45 A29 -0.01947 0.01947 0.000001000.00000 46 A30 -0.01864 0.01864 0.000001000.00000 47 D1 0.05223 -0.05223 0.000001000.00000 48 D2 0.05227 -0.05227 0.000001000.00000 49 D3 0.14017 -0.14017 0.000001000.00000 50 D4 0.14021 -0.14021 0.000001000.00000 51 D5 -0.00516 0.00516 0.000001000.00000 52 D6 -0.00512 0.00512 0.000001000.00000 53 D7 -0.00680 0.00680 0.000001000.00000 54 D8 -0.01617 0.01617 0.000001000.00000 55 D9 0.00298 -0.00298 0.000001000.00000 56 D10 -0.00655 0.00655 0.000001000.00000 57 D11 -0.01592 0.01592 0.000001000.00000 58 D12 0.00323 -0.00323 0.000001000.00000 59 D13 0.00250 -0.00250 0.000001000.00000 60 D14 -0.00687 0.00687 0.000001000.00000 61 D15 0.01228 -0.01228 0.000001000.00000 62 D16 0.05280 -0.05280 0.000001000.00000 63 D17 0.13788 -0.13788 0.000001000.00000 64 D18 -0.00222 0.00222 0.000001000.00000 65 D19 0.05242 -0.05242 0.000001000.00000 66 D20 0.13750 -0.13750 0.000001000.00000 67 D21 -0.00260 0.00260 0.000001000.00000 68 D22 -0.00702 0.00702 0.000001000.00000 69 D23 -0.01999 0.01999 0.000001000.00000 70 D24 0.00663 -0.00663 0.000001000.00000 71 D25 -0.00868 0.00868 0.000001000.00000 72 D26 -0.02165 0.02165 0.000001000.00000 73 D27 0.00497 -0.00497 0.000001000.00000 74 D28 0.00435 -0.00435 0.000001000.00000 75 D29 -0.00861 0.00861 0.000001000.00000 76 D30 0.01800 -0.01800 0.000001000.00000 77 D31 -0.06497 0.06497 0.000001000.00000 78 D32 -0.06461 0.06461 0.000001000.00000 79 D33 0.00803 -0.00803 0.000001000.00000 80 D34 0.00839 -0.00839 0.000001000.00000 81 D35 -0.14392 0.14392 0.000001000.00000 82 D36 -0.14356 0.14356 0.000001000.00000 83 D37 -0.06472 0.06472 0.000001000.00000 84 D38 0.01113 -0.01113 0.000001000.00000 85 D39 -0.14681 0.14681 0.000001000.00000 86 D40 -0.06453 0.06453 0.000001000.00000 87 D41 0.01133 -0.01133 0.000001000.00000 88 D42 -0.14662 0.14662 0.000001000.00000 RFO step: Lambda0=1.984683132D-04 Lambda=-1.68092464D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.06836557 RMS(Int)= 0.00260772 Iteration 2 RMS(Cart)= 0.00278260 RMS(Int)= 0.00122541 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00122539 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 -0.03315 0.00000 -0.02476 -0.02461 2.61986 R2 5.14151 -0.00491 0.00000 -0.11055 -0.11040 5.03111 R3 2.04899 -0.00953 0.00000 -0.01221 -0.01221 2.03678 R4 2.05022 -0.00823 0.00000 -0.00997 -0.00997 2.04025 R5 2.62557 -0.02363 0.00000 -0.01545 -0.01525 2.61032 R6 2.03991 -0.00493 0.00000 0.00388 0.00388 2.04379 R7 5.27473 -0.00328 0.00000 -0.18546 -0.18562 5.08911 R8 2.05161 -0.00812 0.00000 -0.01052 -0.01052 2.04109 R9 2.05351 -0.00670 0.00000 -0.00820 -0.00820 2.04531 R10 2.61582 -0.01742 0.00000 -0.00906 -0.00924 2.60658 R11 2.05315 -0.00690 0.00000 -0.00846 -0.00846 2.04469 R12 2.05202 -0.00793 0.00000 -0.01035 -0.01035 2.04167 R13 2.63515 -0.02768 0.00000 -0.01940 -0.01956 2.61558 R14 2.04191 -0.00526 0.00000 0.00168 0.00168 2.04359 R15 2.04985 -0.00845 0.00000 -0.01025 -0.01025 2.03960 R16 2.04933 -0.00940 0.00000 -0.01210 -0.01210 2.03723 A1 1.48663 0.00733 0.00000 0.03926 0.04133 1.52796 A2 2.10365 -0.00069 0.00000 0.00200 0.00236 2.10601 A3 2.08884 -0.00028 0.00000 0.00710 0.00702 2.09586 A4 1.75677 -0.00226 0.00000 -0.04732 -0.04841 1.70836 A5 1.80224 -0.00883 0.00000 -0.02621 -0.02716 1.77508 A6 2.02862 0.00229 0.00000 0.00395 0.00283 2.03145 A7 2.21143 -0.00017 0.00000 -0.03202 -0.03257 2.17886 A8 2.03324 -0.00030 0.00000 0.01432 0.01410 2.04734 A9 2.03776 0.00022 0.00000 0.01594 0.01569 2.05346 A10 1.46296 0.00711 0.00000 0.04989 0.05195 1.51492 A11 2.08732 -0.00035 0.00000 0.01456 0.01504 2.10236 A12 2.06682 -0.00018 0.00000 0.01941 0.01983 2.08665 A13 1.90101 -0.00663 0.00000 -0.07494 -0.07708 1.82393 A14 1.95730 -0.01391 0.00000 -0.06804 -0.06956 1.88774 A15 1.92786 0.00870 0.00000 0.02864 0.02328 1.95114 A16 1.49902 0.00491 0.00000 0.04865 0.05005 1.54906 A17 1.90116 -0.01295 0.00000 -0.06589 -0.06720 1.83396 A18 1.92941 -0.00670 0.00000 -0.07914 -0.08090 1.84851 A19 2.06755 0.00018 0.00000 0.01709 0.01750 2.08506 A20 2.07844 0.00118 0.00000 0.02117 0.02169 2.10013 A21 1.93021 0.00792 0.00000 0.02695 0.02133 1.95154 A22 2.19523 0.00008 0.00000 -0.02663 -0.02686 2.16837 A23 2.04158 0.00057 0.00000 0.01475 0.01448 2.05606 A24 2.04434 -0.00105 0.00000 0.00951 0.00930 2.05364 A25 1.52726 0.00514 0.00000 0.02968 0.03118 1.55845 A26 1.74717 -0.00776 0.00000 -0.02131 -0.02202 1.72515 A27 1.77692 -0.00185 0.00000 -0.04804 -0.04875 1.72818 A28 2.09024 -0.00023 0.00000 0.00342 0.00340 2.09363 A29 2.09627 0.00029 0.00000 0.00880 0.00887 2.10514 A30 2.03214 0.00158 0.00000 0.00304 0.00197 2.03411 D1 1.76137 -0.01233 0.00000 -0.09844 -0.09803 1.66335 D2 -1.33678 -0.00543 0.00000 -0.04885 -0.04882 -1.38560 D3 -2.78457 -0.01068 0.00000 -0.13042 -0.12990 -2.91448 D4 0.40046 -0.00378 0.00000 -0.08084 -0.08070 0.31976 D5 -0.02804 -0.00628 0.00000 -0.09072 -0.09082 -0.11885 D6 -3.12619 0.00061 0.00000 -0.04114 -0.04161 3.11538 D7 0.01369 -0.00048 0.00000 -0.00417 -0.00407 0.00962 D8 -2.07716 -0.00077 0.00000 -0.01190 -0.01161 -2.08878 D9 2.11253 0.00080 0.00000 0.00784 0.00741 2.11994 D10 -2.08402 -0.00098 0.00000 -0.01226 -0.01167 -2.09569 D11 2.10831 -0.00127 0.00000 -0.01999 -0.01921 2.08909 D12 0.01482 0.00030 0.00000 -0.00026 -0.00019 0.01463 D13 2.09735 0.00054 0.00000 0.01095 0.01072 2.10807 D14 0.00649 0.00025 0.00000 0.00321 0.00317 0.00967 D15 -2.08699 0.00183 0.00000 0.02295 0.02219 -2.06480 D16 -1.75043 0.01254 0.00000 0.09206 0.09129 -1.65914 D17 2.64299 0.01620 0.00000 0.14928 0.14922 2.79220 D18 0.20210 0.00048 0.00000 0.04327 0.04282 0.24492 D19 1.34762 0.00562 0.00000 0.04232 0.04189 1.38951 D20 -0.54215 0.00928 0.00000 0.09955 0.09981 -0.44233 D21 -2.98303 -0.00644 0.00000 -0.00646 -0.00658 -2.98962 D22 -0.01223 0.00055 0.00000 0.00792 0.00778 -0.00445 D23 2.05975 0.00109 0.00000 0.03621 0.03446 2.09421 D24 -2.09917 -0.00177 0.00000 -0.02354 -0.02176 -2.12094 D25 2.06838 0.00209 0.00000 0.03486 0.03306 2.10143 D26 -2.14283 0.00264 0.00000 0.06314 0.05974 -2.08309 D27 -0.01857 -0.00023 0.00000 0.00339 0.00352 -0.01505 D28 -2.07547 -0.00080 0.00000 -0.02677 -0.02522 -2.10069 D29 -0.00348 -0.00025 0.00000 0.00152 0.00146 -0.00202 D30 2.12077 -0.00312 0.00000 -0.05823 -0.05476 2.06601 D31 1.68397 -0.01224 0.00000 -0.08103 -0.08054 1.60343 D32 -1.38667 -0.00537 0.00000 -0.04049 -0.04017 -1.42684 D33 -0.22415 -0.00016 0.00000 -0.03437 -0.03387 -0.25802 D34 2.98839 0.00672 0.00000 0.00617 0.00651 2.99490 D35 -2.65729 -0.01701 0.00000 -0.14164 -0.14175 -2.79904 D36 0.55525 -0.01014 0.00000 -0.10110 -0.10137 0.45388 D37 -1.69907 0.01219 0.00000 0.08823 0.08809 -1.61099 D38 0.05008 0.00617 0.00000 0.08086 0.08091 0.13099 D39 2.80015 0.01131 0.00000 0.12586 0.12553 2.92568 D40 1.37147 0.00536 0.00000 0.04782 0.04795 1.41943 D41 3.12062 -0.00066 0.00000 0.04045 0.04078 -3.12179 D42 -0.41249 0.00448 0.00000 0.08545 0.08539 -0.32710 Item Value Threshold Converged? Maximum Force 0.033149 0.000450 NO RMS Force 0.008392 0.000300 NO Maximum Displacement 0.206170 0.001800 NO RMS Displacement 0.069053 0.001200 NO Predicted change in Energy=-2.297578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620370 2.289578 1.443824 2 6 0 1.198943 1.170508 0.865075 3 6 0 0.977973 0.749355 -0.431785 4 6 0 -0.908616 -0.884276 0.580394 5 6 0 -0.608428 -0.402608 1.837561 6 6 0 -1.247508 0.670909 2.433290 7 1 0 0.989779 2.677992 2.378898 8 1 0 1.802148 0.538218 1.502299 9 1 0 0.244659 -0.826284 2.349626 10 1 0 -2.113987 1.110669 1.963468 11 1 0 -1.111489 0.877461 3.482592 12 1 0 0.029363 2.964906 0.843582 13 1 0 1.677480 0.085814 -0.918628 14 1 0 0.501817 1.418599 -1.136647 15 1 0 -1.829939 -0.581641 0.100488 16 1 0 -0.617563 -1.885048 0.295747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386368 0.000000 3 C 2.453177 1.381320 0.000000 4 C 3.627211 2.957192 2.693041 0.000000 5 C 2.985438 2.585926 2.998936 1.379343 0.000000 6 C 2.662349 2.948562 3.628715 2.442676 1.384107 7 H 1.077818 2.146606 3.408771 4.419080 3.512464 8 H 2.113595 1.081527 2.112942 3.197129 2.609296 9 H 3.266533 2.664907 3.279731 2.112720 1.081420 10 H 3.022675 3.490781 3.927849 2.710280 2.138356 11 H 3.024895 3.503623 4.438988 3.401122 2.144242 12 H 1.079652 2.142018 2.726736 3.970550 3.568602 13 H 3.399299 2.141764 1.080098 3.142615 3.613932 14 H 2.726076 2.134110 1.082332 3.200122 3.659966 15 H 4.006553 3.581724 3.152655 1.082005 2.131095 16 H 4.503117 3.600035 3.164666 1.080408 2.138903 6 7 8 9 10 6 C 0.000000 7 H 3.006125 0.000000 8 H 3.191355 2.450918 0.000000 9 H 2.115455 3.582738 2.237320 0.000000 10 H 1.079309 3.501777 3.984531 3.076380 0.000000 11 H 1.078054 2.979157 3.539199 2.454689 1.834973 12 H 3.069200 1.833552 3.076604 4.085051 3.047340 13 H 4.487007 4.250411 2.465988 3.683257 4.871552 14 H 4.045198 3.766064 3.070826 4.154483 4.067918 15 H 2.711102 4.875158 4.051075 3.069598 2.532842 16 H 3.390993 5.267295 3.630838 2.466339 3.740975 11 12 13 14 15 11 H 0.000000 12 H 3.552934 0.000000 13 H 5.270274 3.756440 0.000000 14 H 4.922698 2.556479 1.790539 0.000000 15 H 3.752836 4.072737 3.712961 3.311880 0.000000 16 H 4.246340 4.923483 3.259788 3.770788 1.790768 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 -1.336254 1.228168 0.189096 2 6 0 -1.276532 -0.002735 -0.445983 3 6 0 -1.355517 -1.224930 0.192800 4 6 0 1.337498 -1.222846 0.204527 5 6 0 1.309387 -0.003720 -0.440087 6 6 0 1.326022 1.219803 0.206804 7 1 0 -1.477439 2.133387 -0.378651 8 1 0 -1.071420 -0.003664 -1.507882 9 1 0 1.165896 -0.003066 -1.511945 10 1 0 1.485004 1.263368 1.273451 11 1 0 1.501515 2.129736 -0.344035 12 1 0 -1.562127 1.282768 1.243443 13 1 0 -1.622933 -2.114485 -0.358375 14 1 0 -1.697280 -1.270017 1.218768 15 1 0 1.614454 -1.266051 1.249593 16 1 0 1.636707 -2.114418 -0.327312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4122130 3.0317790 2.0600782 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 219.2205231762 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) = -231.551876422 A.U. after 13 cycles Convg = 0.3766D-08 -V/T = 2.0031 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 -0.002196710 -0.021601870 -0.002547274 2 6 0.009913389 0.025591314 -0.008368521 3 6 0.002710047 0.003644820 0.004031983 4 6 -0.003364785 -0.001225133 0.003236053 5 6 -0.023446802 -0.003578596 0.009075676 6 6 0.015310299 -0.003515159 -0.010619302 7 1 -0.005674972 -0.005386530 -0.000933990 8 1 0.001492804 0.006269202 -0.005051892 9 1 -0.008059112 -0.001918122 0.000334638 10 1 0.004585961 -0.000652657 0.001529578 11 1 0.004188301 0.003430565 -0.006136314 12 1 0.000709553 -0.003964492 0.003180531 13 1 -0.009205070 -0.008353711 0.008565684 14 1 -0.007261708 -0.005369642 0.007047483 15 1 0.008188749 0.007212478 -0.000611616 16 1 0.012110056 0.009417533 -0.002732716 ------------------------------------------------------------------- Cartesian Forces: Max 0.025591314 RMS 0.008418954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021488802 RMS 0.006052366 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 --- -0.10125 0.00592 0.00936 0.01798 0.01873 Eigenvalues --- 0.02196 0.03345 0.04483 0.05036 0.05594 Eigenvalues --- 0.05720 0.05844 0.06089 0.06919 0.07293 Eigenvalues --- 0.07725 0.07842 0.07870 0.08106 0.08152 Eigenvalues --- 0.08284 0.10012 0.12275 0.13180 0.15900 Eigenvalues --- 0.15936 0.17489 0.24855 0.34412 0.34436 Eigenvalues --- 0.34436 0.34437 0.34439 0.34440 0.34440 Eigenvalues --- 0.34449 0.34595 0.35236 0.38626 0.39021 Eigenvalues --- 0.41173 0.451391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59784 -0.59140 -0.14273 -0.14270 0.13892 R10 D17 D35 D20 A16 1 0.13833 -0.13280 0.12848 -0.12686 0.12526 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04484 -0.14270 0.00252 -0.10125 2 R2 -0.60514 0.59784 0.00036 0.00592 3 R3 0.00324 0.00205 -0.03240 0.00936 4 R4 0.00236 0.00235 -0.00039 0.01798 5 R5 -0.04579 0.13892 -0.00183 0.01873 6 R6 -0.00011 -0.00925 0.00468 0.02196 7 R7 0.60494 -0.59140 0.00130 0.03345 8 R8 -0.00355 0.00320 0.00022 0.04483 9 R9 -0.00263 0.00084 0.01653 0.05036 10 R10 -0.04553 0.13833 -0.00113 0.05594 11 R11 -0.00263 0.00118 0.00102 0.05720 12 R12 -0.00355 0.00338 -0.00403 0.05844 13 R13 0.04485 -0.14273 0.00059 0.06089 14 R14 -0.00011 -0.00732 -0.00392 0.06919 15 R15 0.00236 0.00227 0.00213 0.07293 16 R16 0.00324 0.00193 0.01178 0.07725 17 A1 0.09862 -0.10664 -0.00189 0.07842 18 A2 -0.01465 0.01385 -0.00204 0.07870 19 A3 -0.01108 0.01888 0.00120 0.08106 20 A4 0.02404 0.00681 0.00316 0.08152 21 A5 0.00211 -0.00828 -0.00383 0.08284 22 A6 -0.01653 0.00429 -0.00046 0.10012 23 A7 -0.00027 0.02244 -0.00561 0.12275 24 A8 -0.00761 -0.01017 -0.01044 0.13180 25 A9 0.00783 -0.01177 -0.00024 0.15900 26 A10 -0.09727 0.11289 -0.00001 0.15936 27 A11 0.02635 -0.02987 -0.00028 0.17489 28 A12 0.02206 -0.02975 0.00619 0.24855 29 A13 -0.02532 0.01251 -0.01046 0.34412 30 A14 -0.00428 -0.00631 -0.00028 0.34436 31 A15 0.02339 -0.00921 0.00000 0.34436 32 A16 -0.13422 0.12526 0.00170 0.34437 33 A17 -0.00184 -0.00137 -0.00017 0.34439 34 A18 -0.00240 0.00054 0.00004 0.34440 35 A19 0.02704 -0.02914 0.00001 0.34440 36 A20 0.03033 -0.03579 -0.00465 0.34449 37 A21 0.02253 -0.00798 -0.00041 0.34595 38 A22 0.00007 0.02062 -0.00703 0.35236 39 A23 0.00759 -0.00742 0.00402 0.38626 40 A24 -0.00772 -0.01266 -0.01032 0.39021 41 A25 0.13566 -0.11781 -0.00148 0.41173 42 A26 -0.00079 -0.01427 -0.03418 0.45139 43 A27 0.00055 0.02152 0.000001000.00000 44 A28 -0.01325 0.01911 0.000001000.00000 45 A29 -0.01557 0.01505 0.000001000.00000 46 A30 -0.01738 0.00388 0.000001000.00000 47 D1 0.05376 -0.06215 0.000001000.00000 48 D2 0.05398 -0.06798 0.000001000.00000 49 D3 0.13962 -0.11690 0.000001000.00000 50 D4 0.13984 -0.12274 0.000001000.00000 51 D5 -0.00533 0.00812 0.000001000.00000 52 D6 -0.00510 0.00229 0.000001000.00000 53 D7 -0.00653 0.00099 0.000001000.00000 54 D8 -0.01647 0.00305 0.000001000.00000 55 D9 0.00179 -0.00290 0.000001000.00000 56 D10 -0.00587 0.00123 0.000001000.00000 57 D11 -0.01581 0.00329 0.000001000.00000 58 D12 0.00245 -0.00266 0.000001000.00000 59 D13 0.00347 -0.00317 0.000001000.00000 60 D14 -0.00647 -0.00111 0.000001000.00000 61 D15 0.01179 -0.00707 0.000001000.00000 62 D16 0.05645 -0.05417 0.000001000.00000 63 D17 0.14106 -0.13280 0.000001000.00000 64 D18 -0.00197 0.00001 0.000001000.00000 65 D19 0.05547 -0.04823 0.000001000.00000 66 D20 0.14008 -0.12686 0.000001000.00000 67 D21 -0.00294 0.00594 0.000001000.00000 68 D22 -0.00662 -0.00014 0.000001000.00000 69 D23 -0.01879 0.00673 0.000001000.00000 70 D24 0.00487 -0.00275 0.000001000.00000 71 D25 -0.00757 0.00021 0.000001000.00000 72 D26 -0.01974 0.00708 0.000001000.00000 73 D27 0.00393 -0.00240 0.000001000.00000 74 D28 0.00426 -0.00696 0.000001000.00000 75 D29 -0.00791 -0.00009 0.000001000.00000 76 D30 0.01575 -0.00957 0.000001000.00000 77 D31 -0.06850 0.05766 0.000001000.00000 78 D32 -0.06742 0.05271 0.000001000.00000 79 D33 0.00795 -0.00954 0.000001000.00000 80 D34 0.00903 -0.01449 0.000001000.00000 81 D35 -0.14783 0.12848 0.000001000.00000 82 D36 -0.14675 0.12352 0.000001000.00000 83 D37 -0.06585 0.06904 0.000001000.00000 84 D38 0.01114 -0.01447 0.000001000.00000 85 D39 -0.14628 0.11310 0.000001000.00000 86 D40 -0.06602 0.07429 0.000001000.00000 87 D41 0.01096 -0.00922 0.000001000.00000 88 D42 -0.14646 0.11836 0.000001000.00000 RFO step: Lambda0=6.265763021D-05 Lambda=-3.40309860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06291042 RMS(Int)= 0.00181015 Iteration 2 RMS(Cart)= 0.00213596 RMS(Int)= 0.00082527 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00082526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61986 -0.02149 0.00000 -0.01763 -0.01756 2.60230 R2 5.03111 -0.00601 0.00000 -0.15969 -0.15953 4.87158 R3 2.03678 -0.00470 0.00000 -0.00574 -0.00574 2.03104 R4 2.04025 -0.00464 0.00000 -0.00669 -0.00669 2.03355 R5 2.61032 -0.01227 0.00000 -0.01345 -0.01339 2.59693 R6 2.04379 -0.00581 0.00000 -0.00768 -0.00768 2.03611 R7 5.08911 -0.00845 0.00000 -0.16962 -0.16979 4.91932 R8 2.04109 -0.00469 0.00000 -0.00749 -0.00749 2.03360 R9 2.04531 -0.00472 0.00000 -0.00881 -0.00881 2.03650 R10 2.60658 -0.00921 0.00000 -0.01114 -0.01121 2.59537 R11 2.04469 -0.00468 0.00000 -0.00850 -0.00850 2.03620 R12 2.04167 -0.00474 0.00000 -0.00796 -0.00796 2.03371 R13 2.61558 -0.01855 0.00000 -0.01446 -0.01452 2.60107 R14 2.04359 -0.00545 0.00000 -0.00730 -0.00730 2.03628 R15 2.03960 -0.00461 0.00000 -0.00634 -0.00634 2.03326 R16 2.03723 -0.00479 0.00000 -0.00626 -0.00626 2.03097 A1 1.52796 0.00592 0.00000 0.04763 0.04818 1.57615 A2 2.10601 -0.00023 0.00000 0.00243 0.00263 2.10864 A3 2.09586 -0.00026 0.00000 0.00020 0.00071 2.09657 A4 1.70836 -0.00066 0.00000 -0.02202 -0.02248 1.68588 A5 1.77508 -0.00820 0.00000 -0.04515 -0.04549 1.72959 A6 2.03145 0.00140 0.00000 0.00367 0.00274 2.03418 A7 2.17886 0.00312 0.00000 -0.00560 -0.00629 2.17257 A8 2.04734 -0.00163 0.00000 0.00208 0.00160 2.04894 A9 2.05346 -0.00193 0.00000 -0.00128 -0.00174 2.05171 A10 1.51492 0.00664 0.00000 0.04909 0.04965 1.56456 A11 2.10236 -0.00058 0.00000 0.00512 0.00555 2.10791 A12 2.08665 -0.00062 0.00000 0.00464 0.00523 2.09187 A13 1.82393 -0.00473 0.00000 -0.05435 -0.05515 1.76878 A14 1.88774 -0.01198 0.00000 -0.07845 -0.07911 1.80863 A15 1.95114 0.00633 0.00000 0.03477 0.03089 1.98203 A16 1.54906 0.00506 0.00000 0.04486 0.04513 1.59419 A17 1.83396 -0.01096 0.00000 -0.07202 -0.07258 1.76138 A18 1.84851 -0.00485 0.00000 -0.05826 -0.05880 1.78971 A19 2.08506 -0.00028 0.00000 0.00399 0.00448 2.08953 A20 2.10013 0.00005 0.00000 0.00803 0.00833 2.10846 A21 1.95154 0.00585 0.00000 0.03383 0.03004 1.98158 A22 2.16837 0.00290 0.00000 -0.00497 -0.00526 2.16311 A23 2.05606 -0.00157 0.00000 -0.00104 -0.00154 2.05452 A24 2.05364 -0.00186 0.00000 0.00090 0.00039 2.05403 A25 1.55845 0.00471 0.00000 0.04218 0.04246 1.60091 A26 1.72515 -0.00719 0.00000 -0.03751 -0.03773 1.68742 A27 1.72818 -0.00070 0.00000 -0.02480 -0.02512 1.70305 A28 2.09363 -0.00011 0.00000 -0.00036 0.00011 2.09374 A29 2.10514 0.00014 0.00000 0.00466 0.00482 2.10996 A30 2.03411 0.00098 0.00000 0.00220 0.00136 2.03546 D1 1.66335 -0.01083 0.00000 -0.09321 -0.09317 1.57018 D2 -1.38560 -0.00482 0.00000 -0.03049 -0.03045 -1.41605 D3 -2.91448 -0.00809 0.00000 -0.09051 -0.09040 -3.00487 D4 0.31976 -0.00208 0.00000 -0.02779 -0.02768 0.29208 D5 -0.11885 -0.00476 0.00000 -0.06870 -0.06878 -0.18763 D6 3.11538 0.00125 0.00000 -0.00598 -0.00607 3.10932 D7 0.00962 -0.00023 0.00000 -0.00288 -0.00271 0.00692 D8 -2.08878 -0.00038 0.00000 -0.00695 -0.00635 -2.09512 D9 2.11994 0.00069 0.00000 0.00734 0.00718 2.12712 D10 -2.09569 -0.00078 0.00000 -0.01108 -0.01074 -2.10643 D11 2.08909 -0.00094 0.00000 -0.01515 -0.01438 2.07472 D12 0.01463 0.00014 0.00000 -0.00086 -0.00085 0.01378 D13 2.10807 0.00020 0.00000 0.00434 0.00384 2.11190 D14 0.00967 0.00004 0.00000 0.00027 0.00020 0.00986 D15 -2.06480 0.00112 0.00000 0.01456 0.01372 -2.05108 D16 -1.65914 0.01049 0.00000 0.09226 0.09217 -1.56697 D17 2.79220 0.01212 0.00000 0.12589 0.12605 2.91825 D18 0.24492 0.00039 0.00000 0.03059 0.03030 0.27522 D19 1.38951 0.00448 0.00000 0.02951 0.02953 1.41904 D20 -0.44233 0.00610 0.00000 0.06313 0.06341 -0.37893 D21 -2.98962 -0.00562 0.00000 -0.03217 -0.03234 -3.02196 D22 -0.00445 0.00018 0.00000 0.00325 0.00309 -0.00136 D23 2.09421 -0.00004 0.00000 0.01133 0.00991 2.10413 D24 -2.12094 -0.00078 0.00000 -0.01095 -0.00983 -2.13077 D25 2.10143 0.00094 0.00000 0.01689 0.01557 2.11700 D26 -2.08309 0.00071 0.00000 0.02497 0.02239 -2.06069 D27 -0.01505 -0.00002 0.00000 0.00269 0.00265 -0.01240 D28 -2.10069 0.00004 0.00000 -0.00885 -0.00751 -2.10820 D29 -0.00202 -0.00018 0.00000 -0.00077 -0.00068 -0.00270 D30 2.06601 -0.00092 0.00000 -0.02305 -0.02042 2.04559 D31 1.60343 -0.01007 0.00000 -0.08307 -0.08312 1.52031 D32 -1.42684 -0.00423 0.00000 -0.02772 -0.02780 -1.45465 D33 -0.25802 -0.00030 0.00000 -0.02642 -0.02613 -0.28415 D34 2.99490 0.00554 0.00000 0.02893 0.02918 3.02408 D35 -2.79904 -0.01265 0.00000 -0.12267 -0.12291 -2.92195 D36 0.45388 -0.00682 0.00000 -0.06733 -0.06759 0.38628 D37 -1.61099 0.01034 0.00000 0.08415 0.08420 -1.52678 D38 0.13099 0.00475 0.00000 0.06529 0.06534 0.19633 D39 2.92568 0.00833 0.00000 0.08737 0.08731 3.01299 D40 1.41943 0.00452 0.00000 0.02876 0.02879 1.44822 D41 -3.12179 -0.00106 0.00000 0.00990 0.00993 -3.11186 D42 -0.32710 0.00251 0.00000 0.03199 0.03190 -0.29520 Item Value Threshold Converged? Maximum Force 0.021489 0.000450 NO RMS Force 0.006052 0.000300 NO Maximum Displacement 0.187104 0.001800 NO RMS Displacement 0.063128 0.001200 NO Predicted change in Energy=-1.696273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595266 2.255976 1.456688 2 6 0 1.220435 1.181711 0.863849 3 6 0 0.948682 0.725866 -0.403777 4 6 0 -0.876340 -0.852825 0.572770 5 6 0 -0.620058 -0.413011 1.848366 6 6 0 -1.215610 0.691141 2.414679 7 1 0 0.937779 2.640476 2.400086 8 1 0 1.863308 0.578459 1.483305 9 1 0 0.199146 -0.868106 2.380266 10 1 0 -2.054356 1.157933 1.928586 11 1 0 -1.069766 0.924855 3.453514 12 1 0 -0.032890 2.905347 0.872096 13 1 0 1.602088 0.020538 -0.887134 14 1 0 0.402806 1.349486 -1.092607 15 1 0 -1.751187 -0.500303 0.051813 16 1 0 -0.544302 -1.823393 0.247284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377076 0.000000 3 C 2.434640 1.374235 0.000000 4 C 3.551278 2.936074 2.603193 0.000000 5 C 2.958701 2.626752 2.971554 1.373412 0.000000 6 C 2.577931 2.929172 3.553739 2.427254 1.376424 7 H 1.074781 2.137268 3.395217 4.339731 3.472036 8 H 2.103022 1.077461 2.102224 3.222316 2.698776 9 H 3.281736 2.746689 3.294457 2.103318 1.077555 10 H 2.906697 3.443616 3.826858 2.696129 2.128735 11 H 2.920878 3.466606 4.358030 3.390611 2.137434 12 H 1.076110 2.131154 2.709516 3.863271 3.508471 13 H 3.391810 2.135398 1.076132 3.006108 3.550896 14 H 2.712502 2.127061 1.077669 3.043003 3.577984 15 H 3.882858 3.509859 3.000058 1.077509 2.124776 16 H 4.404830 3.539082 3.025161 1.076193 2.135036 6 7 8 9 10 6 C 0.000000 7 H 2.904687 0.000000 8 H 3.218679 2.439058 0.000000 9 H 2.105699 3.585543 2.380447 0.000000 10 H 1.075954 3.372406 3.985243 3.063841 0.000000 11 H 1.074743 2.843115 3.550301 2.444730 1.830069 12 H 2.946371 1.829510 3.063258 4.070303 2.873317 13 H 4.392164 4.255725 2.449182 3.665221 4.753056 14 H 3.918385 3.761881 3.059881 4.125535 3.898967 15 H 2.699910 4.754936 4.034535 3.059538 2.522684 16 H 3.386907 5.172741 3.618457 2.452530 3.741036 11 12 13 14 15 11 H 0.000000 12 H 3.414847 0.000000 13 H 5.176661 3.753688 0.000000 14 H 4.797498 2.543736 1.801833 0.000000 15 H 3.750597 3.901777 3.520987 3.061225 0.000000 16 H 4.255455 4.797178 3.048602 3.572042 1.801484 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 -1.291506 1.220249 0.189733 2 6 0 -1.299307 0.000803 -0.449978 3 6 0 -1.311156 -1.214311 0.191801 4 6 0 1.292019 -1.216315 0.201317 5 6 0 1.327429 -0.003132 -0.441485 6 6 0 1.286359 1.210929 0.205751 7 1 0 -1.408180 2.133590 -0.364659 8 1 0 -1.147889 -0.000409 -1.516746 9 1 0 1.232556 -0.001751 -1.514854 10 1 0 1.405074 1.254546 1.274246 11 1 0 1.434757 2.128857 -0.333190 12 1 0 -1.468066 1.275150 1.249839 13 1 0 -1.521544 -2.120597 -0.348979 14 1 0 -1.568915 -1.266553 1.236886 15 1 0 1.492231 -1.266585 1.258868 16 1 0 1.526954 -2.125589 -0.324247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448978 3.1482624 2.1229908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2451069196 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) = -231.568819444 A.U. after 13 cycles Convg = 0.2876D-08 -V/T = 2.0025 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 -0.006016570 -0.016153968 0.002836623 2 6 0.008072286 0.018044602 -0.006402031 3 6 -0.002565398 -0.003505409 0.002126422 4 6 0.002052988 0.001557528 -0.003254312 5 6 -0.016907461 -0.003566939 0.006807770 6 6 0.013989164 0.002893667 -0.007725207 7 1 -0.003119903 -0.002993550 -0.000420141 8 1 0.002760037 0.003854013 -0.002656630 9 1 -0.004884711 -0.002481968 0.001432753 10 1 0.002185317 0.000268953 0.000887511 11 1 0.002540222 0.001953356 -0.003249368 12 1 -0.000318076 -0.001835643 0.001867766 13 1 -0.005533173 -0.005431774 0.005781049 14 1 -0.005402316 -0.003418350 0.004225659 15 1 0.004965783 0.004963159 -0.000903208 16 1 0.008181812 0.005852322 -0.001354658 ------------------------------------------------------------------- Cartesian Forces: Max 0.018044602 RMS 0.006133159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010402816 RMS 0.004103494 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 --- -0.10095 0.00585 0.00796 0.01770 0.01892 Eigenvalues --- 0.02255 0.03437 0.04623 0.05297 0.05576 Eigenvalues --- 0.05742 0.06020 0.06283 0.06856 0.07452 Eigenvalues --- 0.07682 0.07770 0.07853 0.07965 0.08288 Eigenvalues --- 0.08450 0.09685 0.12562 0.13261 0.15774 Eigenvalues --- 0.15815 0.17727 0.24914 0.34418 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34449 0.34595 0.35248 0.38660 0.38971 Eigenvalues --- 0.41131 0.452451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R1 R13 R5 1 0.60196 -0.59113 0.14233 0.14232 -0.13843 R10 D17 A16 D20 D4 1 -0.13776 0.12683 -0.12489 0.12447 0.12396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04479 0.14233 -0.00284 -0.10095 2 R2 -0.60547 -0.59113 -0.00020 0.00585 3 R3 0.00329 -0.00204 -0.02864 0.00796 4 R4 0.00240 -0.00224 0.00083 0.01770 5 R5 -0.04545 -0.13843 -0.00163 0.01892 6 R6 -0.00009 0.00940 -0.00496 0.02255 7 R7 0.60425 0.60196 0.00070 0.03437 8 R8 -0.00351 -0.00309 0.00021 0.04623 9 R9 -0.00261 -0.00063 -0.01348 0.05297 10 R10 -0.04535 -0.13776 0.00010 0.05576 11 R11 -0.00261 -0.00098 0.00001 0.05742 12 R12 -0.00351 -0.00324 -0.00256 0.06020 13 R13 0.04487 0.14232 -0.00025 0.06283 14 R14 -0.00009 0.00746 -0.00297 0.06856 15 R15 0.00240 -0.00219 0.00067 0.07452 16 R16 0.00329 -0.00189 0.00386 0.07682 17 A1 0.09828 0.10386 -0.00411 0.07770 18 A2 -0.01480 -0.01365 -0.00087 0.07853 19 A3 -0.00956 -0.01745 -0.00120 0.07965 20 A4 0.02386 -0.00527 0.00084 0.08288 21 A5 0.00246 0.00970 0.00043 0.08450 22 A6 -0.01538 -0.00374 0.00018 0.09685 23 A7 -0.00025 -0.02260 -0.00559 0.12562 24 A8 -0.00745 0.01029 -0.00615 0.13261 25 A9 0.00763 0.01186 -0.00012 0.15774 26 A10 -0.09707 -0.11233 -0.00009 0.15815 27 A11 0.02316 0.02571 0.00027 0.17727 28 A12 0.01727 0.02466 0.00436 0.24914 29 A13 -0.02486 -0.01068 -0.00475 0.34418 30 A14 -0.00416 0.00892 -0.00003 0.34436 31 A15 0.02032 0.00565 -0.00009 0.34436 32 A16 -0.13415 -0.12489 -0.00090 0.34437 33 A17 -0.00127 0.00395 -0.00009 0.34440 34 A18 -0.00131 0.00209 -0.00004 0.34440 35 A19 0.02104 0.02382 -0.00042 0.34441 36 A20 0.02555 0.03087 -0.00247 0.34449 37 A21 0.02063 0.00446 -0.00018 0.34595 38 A22 0.00002 -0.02097 -0.00312 0.35248 39 A23 0.00744 0.00782 0.00225 0.38660 40 A24 -0.00753 0.01270 -0.00589 0.38971 41 A25 0.13520 0.11525 -0.00149 0.41131 42 A26 -0.00049 0.01538 -0.01492 0.45245 43 A27 0.00014 -0.02025 0.000001000.00000 44 A28 -0.01148 -0.01772 0.000001000.00000 45 A29 -0.01491 -0.01455 0.000001000.00000 46 A30 -0.01698 -0.00339 0.000001000.00000 47 D1 0.05460 0.06647 0.000001000.00000 48 D2 0.05452 0.06869 0.000001000.00000 49 D3 0.14041 0.12174 0.000001000.00000 50 D4 0.14034 0.12396 0.000001000.00000 51 D5 -0.00530 -0.00422 0.000001000.00000 52 D6 -0.00538 -0.00201 0.000001000.00000 53 D7 -0.00618 -0.00043 0.000001000.00000 54 D8 -0.01528 -0.00180 0.000001000.00000 55 D9 0.00228 0.00253 0.000001000.00000 56 D10 -0.00663 -0.00061 0.000001000.00000 57 D11 -0.01573 -0.00198 0.000001000.00000 58 D12 0.00183 0.00236 0.000001000.00000 59 D13 0.00294 0.00244 0.000001000.00000 60 D14 -0.00615 0.00107 0.000001000.00000 61 D15 0.01140 0.00541 0.000001000.00000 62 D16 0.05673 0.04919 0.000001000.00000 63 D17 0.14199 0.12683 0.000001000.00000 64 D18 -0.00313 -0.00339 0.000001000.00000 65 D19 0.05557 0.04684 0.000001000.00000 66 D20 0.14084 0.12447 0.000001000.00000 67 D21 -0.00428 -0.00574 0.000001000.00000 68 D22 -0.00634 0.00034 0.000001000.00000 69 D23 -0.01682 -0.00435 0.000001000.00000 70 D24 0.00451 0.00254 0.000001000.00000 71 D25 -0.00787 -0.00047 0.000001000.00000 72 D26 -0.01836 -0.00515 0.000001000.00000 73 D27 0.00298 0.00173 0.000001000.00000 74 D28 0.00331 0.00478 0.000001000.00000 75 D29 -0.00717 0.00010 0.000001000.00000 76 D30 0.01417 0.00698 0.000001000.00000 77 D31 -0.06838 -0.05330 0.000001000.00000 78 D32 -0.06720 -0.05142 0.000001000.00000 79 D33 0.00920 0.01228 0.000001000.00000 80 D34 0.01039 0.01416 0.000001000.00000 81 D35 -0.14896 -0.12306 0.000001000.00000 82 D36 -0.14777 -0.12119 0.000001000.00000 83 D37 -0.06633 -0.07280 0.000001000.00000 84 D38 0.01121 0.01069 0.000001000.00000 85 D39 -0.14730 -0.11769 0.000001000.00000 86 D40 -0.06620 -0.07510 0.000001000.00000 87 D41 0.01134 0.00839 0.000001000.00000 88 D42 -0.14717 -0.11999 0.000001000.00000 RFO step: Lambda0=8.003610365D-05 Lambda=-2.75908646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.05990250 RMS(Int)= 0.00151061 Iteration 2 RMS(Cart)= 0.00199673 RMS(Int)= 0.00050823 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00050823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60230 -0.01003 0.00000 -0.00191 -0.00186 2.60044 R2 4.87158 -0.00779 0.00000 -0.18108 -0.18100 4.69058 R3 2.03104 -0.00243 0.00000 -0.00266 -0.00266 2.02839 R4 2.03355 -0.00194 0.00000 -0.00177 -0.00177 2.03178 R5 2.59693 -0.00403 0.00000 -0.00195 -0.00191 2.59502 R6 2.03611 -0.00204 0.00000 -0.00087 -0.00087 2.03524 R7 4.91932 -0.01040 0.00000 -0.17499 -0.17507 4.74425 R8 2.03360 -0.00240 0.00000 -0.00392 -0.00392 2.02968 R9 2.03650 -0.00194 0.00000 -0.00325 -0.00325 2.03325 R10 2.59537 -0.00225 0.00000 -0.00117 -0.00122 2.59415 R11 2.03620 -0.00197 0.00000 -0.00318 -0.00318 2.03302 R12 2.03371 -0.00234 0.00000 -0.00398 -0.00398 2.02973 R13 2.60107 -0.00862 0.00000 -0.00121 -0.00126 2.59981 R14 2.03628 -0.00196 0.00000 -0.00099 -0.00099 2.03530 R15 2.03326 -0.00199 0.00000 -0.00173 -0.00173 2.03153 R16 2.03097 -0.00237 0.00000 -0.00262 -0.00262 2.02835 A1 1.57615 0.00464 0.00000 0.04749 0.04768 1.62383 A2 2.10864 -0.00027 0.00000 0.00008 -0.00018 2.10846 A3 2.09657 0.00013 0.00000 0.00081 0.00143 2.09800 A4 1.68588 0.00056 0.00000 -0.00158 -0.00181 1.68407 A5 1.72959 -0.00690 0.00000 -0.04975 -0.04990 1.67969 A6 2.03418 0.00062 0.00000 -0.00011 -0.00048 2.03370 A7 2.17257 0.00166 0.00000 -0.00467 -0.00514 2.16743 A8 2.04894 -0.00109 0.00000 0.00019 -0.00004 2.04890 A9 2.05171 -0.00114 0.00000 -0.00150 -0.00172 2.04999 A10 1.56456 0.00531 0.00000 0.04686 0.04708 1.61164 A11 2.10791 -0.00060 0.00000 0.00017 0.00037 2.10828 A12 2.09187 -0.00009 0.00000 0.00361 0.00426 2.09613 A13 1.76878 -0.00256 0.00000 -0.02999 -0.03036 1.73842 A14 1.80863 -0.00968 0.00000 -0.07581 -0.07610 1.73253 A15 1.98203 0.00371 0.00000 0.02240 0.02013 2.00216 A16 1.59419 0.00417 0.00000 0.04185 0.04186 1.63605 A17 1.76138 -0.00868 0.00000 -0.06756 -0.06778 1.69360 A18 1.78971 -0.00278 0.00000 -0.03440 -0.03460 1.75510 A19 2.08953 0.00008 0.00000 0.00339 0.00395 2.09349 A20 2.10846 -0.00027 0.00000 0.00181 0.00195 2.11041 A21 1.98158 0.00344 0.00000 0.02180 0.01960 2.00118 A22 2.16311 0.00154 0.00000 -0.00406 -0.00416 2.15895 A23 2.05452 -0.00088 0.00000 -0.00113 -0.00146 2.05306 A24 2.05403 -0.00125 0.00000 -0.00066 -0.00099 2.05304 A25 1.60091 0.00393 0.00000 0.04340 0.04340 1.64430 A26 1.68742 -0.00600 0.00000 -0.04114 -0.04123 1.64618 A27 1.70305 0.00030 0.00000 -0.00568 -0.00583 1.69723 A28 2.09374 0.00017 0.00000 0.00042 0.00099 2.09474 A29 2.10996 -0.00008 0.00000 0.00120 0.00100 2.11096 A30 2.03546 0.00041 0.00000 -0.00099 -0.00136 2.03410 D1 1.57018 -0.00901 0.00000 -0.08905 -0.08903 1.48116 D2 -1.41605 -0.00452 0.00000 -0.04260 -0.04259 -1.45864 D3 -3.00487 -0.00558 0.00000 -0.06225 -0.06219 -3.06706 D4 0.29208 -0.00109 0.00000 -0.01580 -0.01575 0.27633 D5 -0.18763 -0.00376 0.00000 -0.05943 -0.05949 -0.24713 D6 3.10932 0.00073 0.00000 -0.01298 -0.01305 3.09627 D7 0.00692 -0.00017 0.00000 -0.00234 -0.00213 0.00479 D8 -2.09512 -0.00033 0.00000 -0.00516 -0.00449 -2.09961 D9 2.12712 0.00047 0.00000 0.00579 0.00609 2.13322 D10 -2.10643 -0.00058 0.00000 -0.00886 -0.00900 -2.11543 D11 2.07472 -0.00073 0.00000 -0.01169 -0.01137 2.06335 D12 0.01378 0.00006 0.00000 -0.00073 -0.00078 0.01300 D13 2.11190 0.00014 0.00000 0.00245 0.00193 2.11384 D14 0.00986 -0.00001 0.00000 -0.00037 -0.00043 0.00943 D15 -2.05108 0.00079 0.00000 0.01058 0.01016 -2.04092 D16 -1.56697 0.00873 0.00000 0.08952 0.08946 -1.47751 D17 2.91825 0.00856 0.00000 0.09605 0.09610 3.01435 D18 0.27522 0.00060 0.00000 0.02973 0.02961 0.30483 D19 1.41904 0.00423 0.00000 0.04314 0.04313 1.46216 D20 -0.37893 0.00407 0.00000 0.04967 0.04977 -0.32916 D21 -3.02196 -0.00389 0.00000 -0.01665 -0.01672 -3.03867 D22 -0.00136 0.00011 0.00000 0.00211 0.00192 0.00056 D23 2.10413 -0.00004 0.00000 0.00600 0.00490 2.10903 D24 -2.13077 -0.00030 0.00000 -0.00563 -0.00511 -2.13588 D25 2.11700 0.00043 0.00000 0.00966 0.00895 2.12595 D26 -2.06069 0.00028 0.00000 0.01355 0.01193 -2.04876 D27 -0.01240 0.00002 0.00000 0.00193 0.00192 -0.01049 D28 -2.10820 0.00005 0.00000 -0.00431 -0.00332 -2.11151 D29 -0.00270 -0.00010 0.00000 -0.00042 -0.00034 -0.00304 D30 2.04559 -0.00036 0.00000 -0.01205 -0.01035 2.03523 D31 1.52031 -0.00819 0.00000 -0.08065 -0.08070 1.43961 D32 -1.45465 -0.00387 0.00000 -0.03859 -0.03863 -1.49328 D33 -0.28415 -0.00059 0.00000 -0.02744 -0.02733 -0.31149 D34 3.02408 0.00373 0.00000 0.01461 0.01474 3.03881 D35 -2.92195 -0.00892 0.00000 -0.09472 -0.09483 -3.01678 D36 0.38628 -0.00460 0.00000 -0.05266 -0.05276 0.33352 D37 -1.52678 0.00841 0.00000 0.07993 0.07999 -1.44679 D38 0.19633 0.00378 0.00000 0.05775 0.05781 0.25414 D39 3.01299 0.00566 0.00000 0.05985 0.05983 3.07282 D40 1.44822 0.00413 0.00000 0.03784 0.03788 1.48610 D41 -3.11186 -0.00050 0.00000 0.01567 0.01570 -3.09616 D42 -0.29520 0.00138 0.00000 0.01776 0.01772 -0.27747 Item Value Threshold Converged? Maximum Force 0.010403 0.000450 NO RMS Force 0.004103 0.000300 NO Maximum Displacement 0.178669 0.001800 NO RMS Displacement 0.060004 0.001200 NO Predicted change in Energy=-1.244158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564918 2.223413 1.475749 2 6 0 1.234734 1.190537 0.860812 3 6 0 0.918697 0.697031 -0.381091 4 6 0 -0.843465 -0.824382 0.558559 5 6 0 -0.630591 -0.419302 1.852808 6 6 0 -1.180707 0.718282 2.396855 7 1 0 0.900073 2.611793 2.418600 8 1 0 1.926218 0.622180 1.459769 9 1 0 0.149587 -0.911829 2.408452 10 1 0 -1.990399 1.216972 1.895441 11 1 0 -1.035770 0.960709 3.432381 12 1 0 -0.104507 2.846548 0.910445 13 1 0 1.547025 -0.030713 -0.859835 14 1 0 0.308258 1.275453 -1.052254 15 1 0 -1.672607 -0.426092 0.000625 16 1 0 -0.486461 -1.776449 0.212467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376093 0.000000 3 C 2.429579 1.373226 0.000000 4 C 3.480493 2.910354 2.510549 0.000000 5 C 2.924954 2.656139 2.938843 1.372765 0.000000 6 C 2.482149 2.901174 3.482088 2.423402 1.375759 7 H 1.073376 2.135104 3.391891 4.278665 3.442468 8 H 2.101747 1.077000 2.099873 3.252055 2.788626 9 H 3.297298 2.827132 3.310818 2.101405 1.077033 10 H 2.778257 3.387128 3.730386 2.696264 2.127978 11 H 2.825780 3.438165 4.293255 3.388567 2.136271 12 H 1.075173 2.130353 2.708401 3.761065 3.439562 13 H 3.391249 2.132980 1.074059 2.890709 3.500207 14 H 2.712065 2.127296 1.075949 2.886259 3.491850 15 H 3.768605 3.435992 2.849908 1.075827 2.125188 16 H 4.324369 3.490825 2.906008 1.074087 2.133855 6 7 8 9 10 6 C 0.000000 7 H 2.813450 0.000000 8 H 3.246591 2.435342 0.000000 9 H 2.104063 3.602671 2.531719 0.000000 10 H 1.075039 3.251776 3.985408 3.061783 0.000000 11 H 1.073356 2.738853 3.574797 2.441291 1.827341 12 H 2.810185 1.827245 3.061603 4.053885 2.679986 13 H 4.313647 4.260225 2.439389 3.662090 4.654207 14 H 3.797869 3.766016 3.058564 4.097056 3.738469 15 H 2.700644 4.657685 4.022377 3.058425 2.528038 16 H 3.387803 5.103543 3.623561 2.444274 3.748973 11 12 13 14 15 11 H 0.000000 12 H 3.283870 0.000000 13 H 5.106552 3.760330 0.000000 14 H 4.692273 2.547725 1.810424 0.000000 15 H 3.755760 3.741240 3.356003 2.815606 0.000000 16 H 4.261645 4.690965 2.886606 3.397822 1.809775 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 -1.242991 1.217585 0.189665 2 6 0 -1.316534 0.001358 -0.449877 3 6 0 -1.263329 -1.211908 0.191141 4 6 0 1.247209 -1.214011 0.198400 5 6 0 1.339585 -0.002489 -0.440477 6 6 0 1.239109 1.209373 0.202959 7 1 0 -1.358359 2.134034 -0.357095 8 1 0 -1.230179 -0.000015 -1.523409 9 1 0 1.301531 -0.001199 -1.516837 10 1 0 1.314498 1.257385 1.274276 11 1 0 1.380354 2.130515 -0.329620 12 1 0 -1.365362 1.276180 1.256243 13 1 0 -1.441737 -2.125357 -0.344942 14 1 0 -1.439705 -1.270455 1.250920 15 1 0 1.375865 -1.269891 1.265043 16 1 0 1.444798 -2.130641 -0.325442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4503958 3.2801440 2.1842423 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9301774789 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) = -231.581151197 A.U. after 12 cycles Convg = 0.9368D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008096587 -0.015102001 0.004582168 2 6 0.006685249 0.014320049 -0.007000454 3 6 -0.005325204 -0.005779835 0.004583798 4 6 0.005604130 0.004757790 -0.003596832 5 6 -0.014294051 -0.004011257 0.004291900 6 6 0.014066911 0.005659044 -0.007443919 7 1 -0.001401355 -0.001412494 -0.000393744 8 1 0.002357146 0.003111071 -0.001996831 9 1 -0.003844871 -0.002050753 0.001253684 10 1 0.001060864 -0.000074630 0.000873054 11 1 0.001235948 0.000790172 -0.001677755 12 1 0.000088148 -0.000997293 0.001144763 13 1 -0.003066252 -0.003281879 0.003575249 14 1 -0.003385204 -0.002323897 0.002840207 15 1 0.003187116 0.002989102 -0.000474685 16 1 0.005128011 0.003406811 -0.000560604 ------------------------------------------------------------------- Cartesian Forces: Max 0.015102001 RMS 0.005507138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009894851 RMS 0.003218036 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 --- -0.10075 0.00584 0.00838 0.01719 0.01899 Eigenvalues --- 0.02261 0.03536 0.04798 0.05464 0.05610 Eigenvalues --- 0.05732 0.06102 0.06366 0.06744 0.07464 Eigenvalues --- 0.07700 0.07787 0.07890 0.07935 0.08449 Eigenvalues --- 0.08587 0.09357 0.12847 0.13566 0.15653 Eigenvalues --- 0.15691 0.18018 0.24964 0.34420 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34448 0.34595 0.35254 0.38657 0.38926 Eigenvalues --- 0.41086 0.452541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R13 R1 R5 1 0.60489 -0.59236 0.14174 0.14172 -0.13828 R10 D17 D4 D20 A16 1 -0.13753 0.12503 0.12355 0.12332 -0.12229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04487 0.14172 -0.00160 -0.10075 2 R2 -0.60518 -0.59236 -0.00022 0.00584 3 R3 0.00341 -0.00204 -0.02484 0.00838 4 R4 0.00252 -0.00229 -0.00031 0.01719 5 R5 -0.04493 -0.13828 -0.00104 0.01899 6 R6 0.00001 0.00935 -0.00251 0.02261 7 R7 0.60532 0.60489 0.00040 0.03536 8 R8 -0.00340 -0.00306 0.00015 0.04798 9 R9 -0.00251 -0.00063 -0.00527 0.05464 10 R10 -0.04503 -0.13753 0.00891 0.05610 11 R11 -0.00251 -0.00099 -0.00097 0.05732 12 R12 -0.00340 -0.00320 -0.00176 0.06102 13 R13 0.04508 0.14174 -0.00017 0.06366 14 R14 0.00001 0.00741 -0.00157 0.06744 15 R15 0.00252 -0.00223 0.00014 0.07464 16 R16 0.00341 -0.00189 0.00073 0.07700 17 A1 0.09717 0.10298 0.00221 0.07787 18 A2 -0.01663 -0.01450 -0.00025 0.07890 19 A3 -0.00824 -0.01638 -0.00081 0.07935 20 A4 0.02468 -0.00428 0.00030 0.08449 21 A5 0.00309 0.00943 -0.00003 0.08587 22 A6 -0.01473 -0.00365 0.00012 0.09357 23 A7 -0.00016 -0.02319 0.00543 0.12847 24 A8 -0.00724 0.01066 -0.00313 0.13566 25 A9 0.00740 0.01198 -0.00004 0.15653 26 A10 -0.09719 -0.10948 -0.00011 0.15691 27 A11 0.02182 0.02347 0.00020 0.18018 28 A12 0.01307 0.02075 0.00178 0.24964 29 A13 -0.02476 -0.01162 -0.00245 0.34420 30 A14 -0.00329 0.00890 -0.00002 0.34436 31 A15 0.01790 0.00377 -0.00006 0.34436 32 A16 -0.13425 -0.12229 -0.00054 0.34437 33 A17 -0.00005 0.00410 -0.00006 0.34440 34 A18 -0.00096 0.00165 -0.00002 0.34440 35 A19 0.01585 0.01980 -0.00032 0.34441 36 A20 0.02308 0.02802 -0.00144 0.34448 37 A21 0.01929 0.00267 -0.00012 0.34595 38 A22 0.00008 -0.02166 -0.00168 0.35254 39 A23 0.00720 0.00816 0.00020 0.38657 40 A24 -0.00727 0.01296 -0.00366 0.38926 41 A25 0.13428 0.11449 -0.00079 0.41086 42 A26 -0.00013 0.01512 -0.00979 0.45254 43 A27 0.00090 -0.01960 0.000001000.00000 44 A28 -0.00995 -0.01683 0.000001000.00000 45 A29 -0.01640 -0.01509 0.000001000.00000 46 A30 -0.01701 -0.00344 0.000001000.00000 47 D1 0.05565 0.06607 0.000001000.00000 48 D2 0.05486 0.06764 0.000001000.00000 49 D3 0.14168 0.12198 0.000001000.00000 50 D4 0.14089 0.12355 0.000001000.00000 51 D5 -0.00485 -0.00411 0.000001000.00000 52 D6 -0.00564 -0.00254 0.000001000.00000 53 D7 -0.00583 0.00000 0.000001000.00000 54 D8 -0.01338 0.00003 0.000001000.00000 55 D9 0.00385 0.00374 0.000001000.00000 56 D10 -0.00832 -0.00180 0.000001000.00000 57 D11 -0.01587 -0.00177 0.000001000.00000 58 D12 0.00136 0.00194 0.000001000.00000 59 D13 0.00166 0.00097 0.000001000.00000 60 D14 -0.00589 0.00100 0.000001000.00000 61 D15 0.01134 0.00471 0.000001000.00000 62 D16 0.05559 0.04759 0.000001000.00000 63 D17 0.14116 0.12503 0.000001000.00000 64 D18 -0.00456 -0.00443 0.000001000.00000 65 D19 0.05483 0.04588 0.000001000.00000 66 D20 0.14040 0.12332 0.000001000.00000 67 D21 -0.00532 -0.00614 0.000001000.00000 68 D22 -0.00611 0.00068 0.000001000.00000 69 D23 -0.01450 -0.00087 0.000001000.00000 70 D24 0.00538 0.00341 0.000001000.00000 71 D25 -0.00932 -0.00158 0.000001000.00000 72 D26 -0.01771 -0.00314 0.000001000.00000 73 D27 0.00218 0.00114 0.000001000.00000 74 D28 0.00188 0.00168 0.000001000.00000 75 D29 -0.00651 0.00012 0.000001000.00000 76 D30 0.01337 0.00440 0.000001000.00000 77 D31 -0.06684 -0.05192 0.000001000.00000 78 D32 -0.06609 -0.05065 0.000001000.00000 79 D33 0.01073 0.01298 0.000001000.00000 80 D34 0.01148 0.01424 0.000001000.00000 81 D35 -0.14822 -0.12147 0.000001000.00000 82 D36 -0.14746 -0.12020 0.000001000.00000 83 D37 -0.06693 -0.07246 0.000001000.00000 84 D38 0.01097 0.01045 0.000001000.00000 85 D39 -0.14882 -0.11799 0.000001000.00000 86 D40 -0.06608 -0.07426 0.000001000.00000 87 D41 0.01182 0.00865 0.000001000.00000 88 D42 -0.14797 -0.11979 0.000001000.00000 RFO step: Lambda0=2.539739166D-05 Lambda=-2.23250229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.05642775 RMS(Int)= 0.00137857 Iteration 2 RMS(Cart)= 0.00191820 RMS(Int)= 0.00033618 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00033617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60044 -0.00641 0.00000 -0.00181 -0.00175 2.59869 R2 4.69058 -0.00832 0.00000 -0.18594 -0.18591 4.50467 R3 2.02839 -0.00129 0.00000 -0.00116 -0.00116 2.02722 R4 2.03178 -0.00123 0.00000 -0.00142 -0.00142 2.03036 R5 2.59502 -0.00327 0.00000 -0.00350 -0.00344 2.59158 R6 2.03524 -0.00124 0.00000 -0.00064 -0.00064 2.03459 R7 4.74425 -0.00989 0.00000 -0.18233 -0.18235 4.56190 R8 2.02968 -0.00116 0.00000 -0.00180 -0.00180 2.02788 R9 2.03325 -0.00110 0.00000 -0.00213 -0.00213 2.03112 R10 2.59415 -0.00201 0.00000 -0.00257 -0.00263 2.59152 R11 2.03302 -0.00110 0.00000 -0.00201 -0.00201 2.03101 R12 2.02973 -0.00113 0.00000 -0.00187 -0.00187 2.02786 R13 2.59981 -0.00536 0.00000 -0.00098 -0.00104 2.59877 R14 2.03530 -0.00120 0.00000 -0.00075 -0.00075 2.03455 R15 2.03153 -0.00124 0.00000 -0.00128 -0.00128 2.03025 R16 2.02835 -0.00127 0.00000 -0.00120 -0.00120 2.02714 A1 1.62383 0.00400 0.00000 0.04799 0.04815 1.67198 A2 2.10846 -0.00036 0.00000 -0.00135 -0.00207 2.10639 A3 2.09800 0.00008 0.00000 -0.00154 -0.00098 2.09702 A4 1.68407 0.00126 0.00000 0.01225 0.01200 1.69607 A5 1.67969 -0.00555 0.00000 -0.04749 -0.04751 1.63218 A6 2.03370 0.00032 0.00000 -0.00162 -0.00162 2.03209 A7 2.16743 0.00009 0.00000 -0.00933 -0.00975 2.15767 A8 2.04890 -0.00042 0.00000 0.00088 0.00067 2.04957 A9 2.04999 -0.00027 0.00000 0.00092 0.00070 2.05068 A10 1.61164 0.00437 0.00000 0.04785 0.04804 1.65968 A11 2.10828 -0.00051 0.00000 -0.00148 -0.00157 2.10671 A12 2.09613 0.00000 0.00000 0.00049 0.00125 2.09738 A13 1.73842 -0.00094 0.00000 -0.01053 -0.01081 1.72760 A14 1.73253 -0.00762 0.00000 -0.06970 -0.06979 1.66274 A15 2.00216 0.00210 0.00000 0.01307 0.01201 2.01417 A16 1.63605 0.00345 0.00000 0.04222 0.04221 1.67826 A17 1.69360 -0.00665 0.00000 -0.06007 -0.06012 1.63348 A18 1.75510 -0.00117 0.00000 -0.01519 -0.01532 1.73978 A19 2.09349 0.00009 0.00000 0.00057 0.00125 2.09474 A20 2.11041 -0.00035 0.00000 -0.00088 -0.00093 2.10948 A21 2.00118 0.00195 0.00000 0.01278 0.01175 2.01293 A22 2.15895 0.00004 0.00000 -0.00836 -0.00843 2.15052 A23 2.05306 -0.00014 0.00000 0.00090 0.00057 2.05363 A24 2.05304 -0.00050 0.00000 0.00035 0.00003 2.05307 A25 1.64430 0.00338 0.00000 0.04328 0.04326 1.68756 A26 1.64618 -0.00470 0.00000 -0.03825 -0.03824 1.60794 A27 1.69723 0.00099 0.00000 0.00788 0.00775 1.70498 A28 2.09474 0.00010 0.00000 -0.00144 -0.00093 2.09380 A29 2.11096 -0.00024 0.00000 -0.00092 -0.00151 2.10945 A30 2.03410 0.00019 0.00000 -0.00225 -0.00230 2.03180 D1 1.48116 -0.00758 0.00000 -0.08940 -0.08933 1.39183 D2 -1.45864 -0.00398 0.00000 -0.04509 -0.04509 -1.50372 D3 -3.06706 -0.00371 0.00000 -0.04580 -0.04572 -3.11278 D4 0.27633 -0.00011 0.00000 -0.00149 -0.00148 0.27486 D5 -0.24713 -0.00351 0.00000 -0.06248 -0.06250 -0.30962 D6 3.09627 0.00009 0.00000 -0.01817 -0.01825 3.07801 D7 0.00479 -0.00011 0.00000 -0.00180 -0.00156 0.00323 D8 -2.09961 -0.00005 0.00000 -0.00105 -0.00037 -2.09998 D9 2.13322 0.00047 0.00000 0.00704 0.00770 2.14092 D10 -2.11543 -0.00058 0.00000 -0.01000 -0.01051 -2.12595 D11 2.06335 -0.00051 0.00000 -0.00925 -0.00933 2.05402 D12 0.01300 0.00000 0.00000 -0.00116 -0.00125 0.01174 D13 2.11384 -0.00010 0.00000 -0.00177 -0.00224 2.11159 D14 0.00943 -0.00004 0.00000 -0.00102 -0.00106 0.00838 D15 -2.04092 0.00048 0.00000 0.00707 0.00702 -2.03390 D16 -1.47751 0.00744 0.00000 0.08967 0.08956 -1.38795 D17 3.01435 0.00592 0.00000 0.07266 0.07259 3.08694 D18 0.30483 0.00117 0.00000 0.03715 0.03711 0.34195 D19 1.46216 0.00382 0.00000 0.04533 0.04529 1.50745 D20 -0.32916 0.00231 0.00000 0.02832 0.02831 -0.30084 D21 -3.03867 -0.00244 0.00000 -0.00719 -0.00716 -3.04584 D22 0.00056 0.00006 0.00000 0.00145 0.00122 0.00178 D23 2.10903 -0.00021 0.00000 0.00074 -0.00015 2.10888 D24 -2.13588 -0.00025 0.00000 -0.00574 -0.00577 -2.14165 D25 2.12595 0.00037 0.00000 0.00905 0.00889 2.13484 D26 -2.04876 0.00009 0.00000 0.00835 0.00752 -2.04125 D27 -0.01049 0.00006 0.00000 0.00187 0.00190 -0.00859 D28 -2.11151 0.00023 0.00000 0.00081 0.00156 -2.10995 D29 -0.00304 -0.00004 0.00000 0.00011 0.00019 -0.00285 D30 2.03523 -0.00008 0.00000 -0.00637 -0.00543 2.02980 D31 1.43961 -0.00687 0.00000 -0.08033 -0.08033 1.35929 D32 -1.49328 -0.00344 0.00000 -0.04003 -0.04003 -1.53331 D33 -0.31149 -0.00119 0.00000 -0.03557 -0.03554 -0.34703 D34 3.03881 0.00224 0.00000 0.00473 0.00475 3.04357 D35 -3.01678 -0.00615 0.00000 -0.07169 -0.07171 -3.08849 D36 0.33352 -0.00272 0.00000 -0.03140 -0.03141 0.30210 D37 -1.44679 0.00697 0.00000 0.07995 0.07997 -1.36682 D38 0.25414 0.00352 0.00000 0.06083 0.06085 0.31499 D39 3.07282 0.00374 0.00000 0.04374 0.04374 3.11656 D40 1.48610 0.00358 0.00000 0.03971 0.03975 1.52585 D41 -3.09616 0.00013 0.00000 0.02059 0.02063 -3.07553 D42 -0.27747 0.00035 0.00000 0.00351 0.00352 -0.27396 Item Value Threshold Converged? Maximum Force 0.009895 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.165936 0.001800 NO RMS Displacement 0.056470 0.001200 NO Predicted change in Energy=-9.785455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534475 2.188245 1.494018 2 6 0 1.246075 1.199625 0.855789 3 6 0 0.887519 0.667683 -0.356326 4 6 0 -0.809343 -0.794014 0.544644 5 6 0 -0.641912 -0.423947 1.854485 6 6 0 -1.144265 0.744618 2.377266 7 1 0 0.872598 2.588987 2.429909 8 1 0 1.985415 0.669898 1.431952 9 1 0 0.095661 -0.953378 2.433135 10 1 0 -1.925475 1.271291 1.860956 11 1 0 -1.010298 0.986072 3.413836 12 1 0 -0.172323 2.783813 0.946190 13 1 0 1.504540 -0.067588 -0.836134 14 1 0 0.220449 1.204695 -1.005851 15 1 0 -1.595280 -0.354446 -0.042043 16 1 0 -0.442832 -1.737403 0.187958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375166 0.000000 3 C 2.420851 1.371403 0.000000 4 C 3.406027 2.880303 2.414052 0.000000 5 C 2.887450 2.682885 2.901466 1.371374 0.000000 6 C 2.383769 2.869782 3.406845 2.416209 1.375211 7 H 1.072760 2.132526 3.384485 4.222303 3.420910 8 H 2.101061 1.076661 2.098409 3.277350 2.877130 9 H 3.308215 2.906354 3.322043 2.100196 1.076636 10 H 2.650811 3.327796 3.632302 2.691451 2.126360 11 H 2.741759 3.417665 4.232872 3.382507 2.134348 12 H 1.074421 2.128304 2.701447 3.656211 3.366785 13 H 3.385176 2.129609 1.073105 2.790752 3.460300 14 H 2.704686 2.125474 1.074824 2.731180 3.402597 15 H 3.655217 3.360734 2.703297 1.074765 2.123808 16 H 4.251075 3.453193 2.801878 1.073098 2.131223 6 7 8 9 10 6 C 0.000000 7 H 2.733533 0.000000 8 H 3.270183 2.432526 0.000000 9 H 2.103266 3.626567 2.684876 0.000000 10 H 1.074360 3.144717 3.980047 3.059661 0.000000 11 H 1.072719 2.661343 3.605846 2.438522 1.824921 12 H 2.674129 1.825169 3.059483 4.031057 2.489591 13 H 4.242851 4.257203 2.432969 3.668471 4.564197 14 H 3.676900 3.761119 3.056796 4.061955 3.581621 15 H 2.695257 4.567797 4.005411 3.056878 2.524569 16 H 3.383121 5.047213 3.638544 2.438338 3.748252 11 12 13 14 15 11 H 0.000000 12 H 3.165968 0.000000 13 H 5.049442 3.757531 0.000000 14 H 4.593057 2.541328 1.815599 0.000000 15 H 3.752638 3.584701 3.212749 2.580062 0.000000 16 H 4.259769 4.592330 2.762120 3.243620 1.814830 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 -1.193273 1.212855 0.188599 2 6 0 -1.332771 0.001041 -0.446324 3 6 0 -1.213227 -1.207914 0.189981 4 6 0 1.200819 -1.209811 0.194694 5 6 0 1.350099 -0.002177 -0.437763 6 6 0 1.190466 1.206372 0.198735 7 1 0 -1.322524 2.131380 -0.350308 8 1 0 -1.314577 0.000111 -1.522831 9 1 0 1.370285 -0.000779 -1.514209 10 1 0 1.225937 1.256795 1.271325 11 1 0 1.338721 2.129292 -0.327538 12 1 0 -1.263574 1.272481 1.259059 13 1 0 -1.380493 -2.125418 -0.340832 14 1 0 -1.314044 -1.268346 1.258359 15 1 0 1.266007 -1.267451 1.265930 16 1 0 1.381586 -2.130261 -0.326492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4746867 3.4195665 2.2491081 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 224.8212173797 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) = -231.590687565 A.U. after 12 cycles Convg = 0.9979D-08 -V/T = 2.0021 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 -0.009354640 -0.012820339 0.006552959 2 6 0.006045583 0.010964276 -0.006613411 3 6 -0.006035729 -0.007311542 0.004573904 4 6 0.007252215 0.005264068 -0.004202412 5 6 -0.011669895 -0.004425873 0.002860632 6 6 0.013338322 0.008027295 -0.005968892 7 1 -0.000503206 -0.000193556 -0.000443527 8 1 0.002101326 0.002619965 -0.001654530 9 1 -0.003142709 -0.001764572 0.001071003 10 1 -0.000183643 -0.000632648 0.001134081 11 1 0.000167995 0.000201720 -0.000687346 12 1 0.000794684 0.000085515 0.000454676 13 1 -0.001584022 -0.001765867 0.001781850 14 1 -0.001572023 -0.001232102 0.001520894 15 1 0.001533316 0.001239085 -0.000082693 16 1 0.002812425 0.001744577 -0.000297189 ------------------------------------------------------------------- Cartesian Forces: Max 0.013338322 RMS 0.005016246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007734886 RMS 0.002365511 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 --- -0.10063 0.00584 0.01042 0.01648 0.01912 Eigenvalues --- 0.02282 0.03650 0.04980 0.05372 0.05737 Eigenvalues --- 0.05864 0.06159 0.06360 0.06589 0.07234 Eigenvalues --- 0.07818 0.07857 0.07959 0.08018 0.08591 Eigenvalues --- 0.08776 0.09055 0.13106 0.14064 0.15512 Eigenvalues --- 0.15542 0.18316 0.24976 0.34422 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34441 Eigenvalues --- 0.34448 0.34595 0.35262 0.38615 0.38898 Eigenvalues --- 0.41036 0.453491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.60033 -0.60029 -0.14132 -0.14131 0.13789 R10 D17 D20 D35 D4 1 0.13715 -0.12615 -0.12356 0.12273 -0.12233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04487 -0.14132 -0.00001 -0.10063 2 R2 -0.60418 0.60033 -0.00016 0.00584 3 R3 0.00350 0.00205 -0.01975 0.01042 4 R4 0.00260 0.00231 -0.00011 0.01648 5 R5 -0.04448 0.13789 -0.00092 0.01912 6 R6 0.00007 -0.00932 0.00162 0.02282 7 R7 0.60694 -0.60029 0.00027 0.03650 8 R8 -0.00331 0.00308 0.00009 0.04980 9 R9 -0.00242 0.00068 -0.00156 0.05372 10 R10 -0.04477 0.13715 0.00066 0.05737 11 R11 -0.00242 0.00103 0.00677 0.05864 12 R12 -0.00331 0.00324 -0.00133 0.06159 13 R13 0.04519 -0.14131 0.00058 0.06360 14 R14 0.00007 -0.00738 -0.00159 0.06589 15 R15 0.00260 0.00224 0.00007 0.07234 16 R16 0.00351 0.00190 0.00054 0.07818 17 A1 0.09629 -0.10397 0.00023 0.07857 18 A2 -0.01980 0.01636 -0.00036 0.07959 19 A3 -0.00755 0.01591 -0.00031 0.08018 20 A4 0.02521 0.00353 0.00000 0.08591 21 A5 0.00396 -0.00794 0.00012 0.08776 22 A6 -0.01456 0.00420 0.00013 0.09055 23 A7 -0.00004 0.02375 0.00452 0.13106 24 A8 -0.00698 -0.01096 -0.00130 0.14064 25 A9 0.00714 -0.01186 0.00002 0.15512 26 A10 -0.09761 0.10512 -0.00004 0.15542 27 A11 0.02244 -0.02284 0.00014 0.18316 28 A12 0.00989 -0.01812 0.00133 0.24976 29 A13 -0.02455 0.01355 -0.00113 0.34422 30 A14 -0.00251 -0.00649 -0.00001 0.34436 31 A15 0.01624 -0.00314 -0.00002 0.34436 32 A16 -0.13460 0.11833 -0.00029 0.34437 33 A17 0.00090 -0.00201 -0.00003 0.34440 34 A18 -0.00072 0.00001 -0.00002 0.34440 35 A19 0.01198 -0.01722 -0.00025 0.34441 36 A20 0.02291 -0.02689 -0.00081 0.34448 37 A21 0.01856 -0.00214 -0.00007 0.34595 38 A22 0.00015 0.02227 -0.00134 0.35262 39 A23 0.00692 -0.00828 -0.00041 0.38615 40 A24 -0.00694 -0.01310 -0.00163 0.38898 41 A25 0.13360 -0.11541 -0.00035 0.41036 42 A26 0.00046 -0.01394 -0.00376 0.45349 43 A27 0.00150 0.01924 0.000001000.00000 44 A28 -0.00913 0.01657 0.000001000.00000 45 A29 -0.01943 0.01663 0.000001000.00000 46 A30 -0.01740 0.00412 0.000001000.00000 47 D1 0.05676 -0.06252 0.000001000.00000 48 D2 0.05525 -0.06498 0.000001000.00000 49 D3 0.14257 -0.11987 0.000001000.00000 50 D4 0.14105 -0.12233 0.000001000.00000 51 D5 -0.00423 0.00623 0.000001000.00000 52 D6 -0.00574 0.00377 0.000001000.00000 53 D7 -0.00554 -0.00041 0.000001000.00000 54 D8 -0.01136 -0.00204 0.000001000.00000 55 D9 0.00606 -0.00597 0.000001000.00000 56 D10 -0.01061 0.00412 0.000001000.00000 57 D11 -0.01642 0.00249 0.000001000.00000 58 D12 0.00099 -0.00144 0.000001000.00000 59 D13 0.00014 0.00075 0.000001000.00000 60 D14 -0.00568 -0.00088 0.000001000.00000 61 D15 0.01174 -0.00481 0.000001000.00000 62 D16 0.05440 -0.04894 0.000001000.00000 63 D17 0.14000 -0.12615 0.000001000.00000 64 D18 -0.00560 0.00353 0.000001000.00000 65 D19 0.05407 -0.04636 0.000001000.00000 66 D20 0.13967 -0.12356 0.000001000.00000 67 D21 -0.00593 0.00612 0.000001000.00000 68 D22 -0.00591 -0.00107 0.000001000.00000 69 D23 -0.01206 -0.00266 0.000001000.00000 70 D24 0.00708 -0.00530 0.000001000.00000 71 D25 -0.01149 0.00365 0.000001000.00000 72 D26 -0.01764 0.00207 0.000001000.00000 73 D27 0.00150 -0.00057 0.000001000.00000 74 D28 0.00016 0.00145 0.000001000.00000 75 D29 -0.00599 -0.00013 0.000001000.00000 76 D30 0.01315 -0.00278 0.000001000.00000 77 D31 -0.06533 0.05336 0.000001000.00000 78 D32 -0.06501 0.05129 0.000001000.00000 79 D33 0.01185 -0.01181 0.000001000.00000 80 D34 0.01217 -0.01387 0.000001000.00000 81 D35 -0.14720 0.12273 0.000001000.00000 82 D36 -0.14688 0.12067 0.000001000.00000 83 D37 -0.06757 0.06937 0.000001000.00000 84 D38 0.01056 -0.01236 0.000001000.00000 85 D39 -0.14994 0.11606 0.000001000.00000 86 D40 -0.06604 0.07208 0.000001000.00000 87 D41 0.01209 -0.00966 0.000001000.00000 88 D42 -0.14841 0.11876 0.000001000.00000 RFO step: Lambda0=8.161296847D-10 Lambda=-1.58599561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.05328152 RMS(Int)= 0.00140142 Iteration 2 RMS(Cart)= 0.00196800 RMS(Int)= 0.00032646 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00032645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59869 -0.00214 0.00000 0.00353 0.00360 2.60229 R2 4.50467 -0.00752 0.00000 -0.18332 -0.18331 4.32136 R3 2.02722 -0.00062 0.00000 -0.00013 -0.00013 2.02710 R4 2.03036 -0.00071 0.00000 -0.00088 -0.00088 2.02948 R5 2.59158 -0.00102 0.00000 0.00276 0.00283 2.59441 R6 2.03459 -0.00073 0.00000 -0.00021 -0.00021 2.03439 R7 4.56190 -0.00773 0.00000 -0.19178 -0.19178 4.37011 R8 2.02788 -0.00050 0.00000 -0.00055 -0.00055 2.02732 R9 2.03112 -0.00056 0.00000 -0.00130 -0.00130 2.02983 R10 2.59152 -0.00032 0.00000 0.00273 0.00266 2.59418 R11 2.03101 -0.00057 0.00000 -0.00122 -0.00122 2.02979 R12 2.02786 -0.00047 0.00000 -0.00059 -0.00059 2.02727 R13 2.59877 -0.00157 0.00000 0.00339 0.00333 2.60210 R14 2.03455 -0.00071 0.00000 -0.00033 -0.00033 2.03421 R15 2.03025 -0.00072 0.00000 -0.00080 -0.00080 2.02944 R16 2.02714 -0.00060 0.00000 -0.00014 -0.00014 2.02700 A1 1.67198 0.00327 0.00000 0.04909 0.04910 1.72107 A2 2.10639 -0.00034 0.00000 -0.00143 -0.00259 2.10381 A3 2.09702 -0.00006 0.00000 -0.00444 -0.00407 2.09295 A4 1.69607 0.00149 0.00000 0.02171 0.02139 1.71746 A5 1.63218 -0.00382 0.00000 -0.03957 -0.03944 1.59274 A6 2.03209 0.00004 0.00000 -0.00507 -0.00495 2.02714 A7 2.15767 -0.00035 0.00000 -0.01175 -0.01221 2.14546 A8 2.04957 -0.00018 0.00000 0.00105 0.00085 2.05042 A9 2.05068 -0.00005 0.00000 0.00156 0.00135 2.05203 A10 1.65968 0.00337 0.00000 0.05113 0.05115 1.71083 A11 2.10671 -0.00032 0.00000 -0.00083 -0.00130 2.10541 A12 2.09738 -0.00003 0.00000 -0.00266 -0.00185 2.09553 A13 1.72760 0.00006 0.00000 0.00362 0.00329 1.73089 A14 1.66274 -0.00537 0.00000 -0.06164 -0.06156 1.60117 A15 2.01417 0.00101 0.00000 0.00496 0.00462 2.01879 A16 1.67826 0.00268 0.00000 0.04488 0.04471 1.72297 A17 1.63348 -0.00452 0.00000 -0.05038 -0.05030 1.58318 A18 1.73978 -0.00017 0.00000 -0.00146 -0.00158 1.73820 A19 2.09474 -0.00001 0.00000 -0.00238 -0.00165 2.09309 A20 2.10948 -0.00024 0.00000 -0.00115 -0.00150 2.10798 A21 2.01293 0.00094 0.00000 0.00505 0.00470 2.01763 A22 2.15052 -0.00030 0.00000 -0.00992 -0.00997 2.14055 A23 2.05363 0.00000 0.00000 0.00116 0.00081 2.05444 A24 2.05307 -0.00025 0.00000 0.00026 -0.00008 2.05299 A25 1.68756 0.00278 0.00000 0.04340 0.04322 1.73078 A26 1.60794 -0.00306 0.00000 -0.02949 -0.02937 1.57857 A27 1.70498 0.00124 0.00000 0.01759 0.01747 1.72245 A28 2.09380 -0.00008 0.00000 -0.00409 -0.00378 2.09003 A29 2.10945 -0.00027 0.00000 -0.00167 -0.00266 2.10679 A30 2.03180 -0.00002 0.00000 -0.00532 -0.00529 2.02651 D1 1.39183 -0.00600 0.00000 -0.09335 -0.09329 1.29853 D2 -1.50372 -0.00324 0.00000 -0.04991 -0.04993 -1.55365 D3 -3.11278 -0.00227 0.00000 -0.03713 -0.03708 3.13333 D4 0.27486 0.00050 0.00000 0.00632 0.00629 0.28115 D5 -0.30962 -0.00348 0.00000 -0.07567 -0.07562 -0.38524 D6 3.07801 -0.00072 0.00000 -0.03223 -0.03225 3.04576 D7 0.00323 -0.00007 0.00000 -0.00146 -0.00116 0.00207 D8 -2.09998 0.00017 0.00000 0.00248 0.00315 -2.09683 D9 2.14092 0.00058 0.00000 0.01096 0.01188 2.15280 D10 -2.12595 -0.00071 0.00000 -0.01470 -0.01543 -2.14138 D11 2.05402 -0.00046 0.00000 -0.01076 -0.01112 2.04290 D12 0.01174 -0.00005 0.00000 -0.00228 -0.00240 0.00935 D13 2.11159 -0.00029 0.00000 -0.00560 -0.00601 2.10558 D14 0.00838 -0.00004 0.00000 -0.00166 -0.00170 0.00668 D15 -2.03390 0.00036 0.00000 0.00682 0.00703 -2.02687 D16 -1.38795 0.00599 0.00000 0.09258 0.09250 -1.29545 D17 3.08694 0.00386 0.00000 0.05613 0.05603 -3.14022 D18 0.34195 0.00172 0.00000 0.05073 0.05070 0.39265 D19 1.50745 0.00321 0.00000 0.04904 0.04903 1.55648 D20 -0.30084 0.00108 0.00000 0.01260 0.01256 -0.28829 D21 -3.04584 -0.00106 0.00000 0.00720 0.00723 -3.03860 D22 0.00178 0.00003 0.00000 0.00082 0.00052 0.00230 D23 2.10888 -0.00035 0.00000 -0.00364 -0.00450 2.10438 D24 -2.14165 -0.00041 0.00000 -0.00986 -0.01036 -2.15201 D25 2.13484 0.00052 0.00000 0.01313 0.01341 2.14825 D26 -2.04125 0.00015 0.00000 0.00867 0.00839 -2.03286 D27 -0.00859 0.00008 0.00000 0.00245 0.00253 -0.00606 D28 -2.10995 0.00037 0.00000 0.00511 0.00574 -2.10421 D29 -0.00285 -0.00001 0.00000 0.00065 0.00072 -0.00213 D30 2.02980 -0.00007 0.00000 -0.00557 -0.00514 2.02467 D31 1.35929 -0.00543 0.00000 -0.08182 -0.08185 1.27743 D32 -1.53331 -0.00282 0.00000 -0.04190 -0.04192 -1.57522 D33 -0.34703 -0.00175 0.00000 -0.04925 -0.04925 -0.39628 D34 3.04357 0.00086 0.00000 -0.00933 -0.00931 3.03426 D35 -3.08849 -0.00397 0.00000 -0.05478 -0.05480 3.13990 D36 0.30210 -0.00136 0.00000 -0.01487 -0.01486 0.28724 D37 -1.36682 0.00542 0.00000 0.08295 0.08300 -1.28382 D38 0.31499 0.00348 0.00000 0.07348 0.07345 0.38844 D39 3.11656 0.00223 0.00000 0.03457 0.03464 -3.13199 D40 1.52585 0.00285 0.00000 0.04316 0.04322 1.56906 D41 -3.07553 0.00090 0.00000 0.03369 0.03367 -3.04186 D42 -0.27396 -0.00034 0.00000 -0.00522 -0.00515 -0.27911 Item Value Threshold Converged? Maximum Force 0.007735 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.148958 0.001800 NO RMS Displacement 0.053267 0.001200 NO Predicted change in Energy=-7.364467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505269 2.153655 1.514105 2 6 0 1.256595 1.210959 0.848405 3 6 0 0.855915 0.634764 -0.331559 4 6 0 -0.772648 -0.763650 0.528773 5 6 0 -0.656088 -0.427780 1.854718 6 6 0 -1.107837 0.770912 2.359803 7 1 0 0.852016 2.573621 2.438262 8 1 0 2.044140 0.724700 1.398213 9 1 0 0.034231 -0.994304 2.455779 10 1 0 -1.866045 1.319357 1.832863 11 1 0 -0.992850 1.005118 3.400231 12 1 0 -0.231039 2.725631 0.981123 13 1 0 1.470306 -0.097541 -0.818570 14 1 0 0.141623 1.134467 -0.959138 15 1 0 -1.519964 -0.290031 -0.080273 16 1 0 -0.408624 -1.705726 0.167050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377071 0.000000 3 C 2.415876 1.372901 0.000000 4 C 3.333860 2.849399 2.312564 0.000000 5 C 2.851065 2.712284 2.862684 1.372781 0.000000 6 C 2.286765 2.840512 3.334410 2.412448 1.376971 7 H 1.072693 2.132646 3.380989 4.174094 3.409297 8 H 2.103204 1.076552 2.100494 3.302334 2.971168 9 H 3.319378 2.990153 3.331408 2.101811 1.076460 10 H 2.533928 3.275941 3.544355 2.689811 2.125314 11 H 2.668514 3.407960 4.181070 3.379690 2.134295 12 H 1.073954 2.127182 2.697467 3.559923 3.299672 13 H 3.382388 2.129941 1.072813 2.699977 3.431775 14 H 2.699613 2.125141 1.074137 2.579267 3.315832 15 H 3.551790 3.290091 2.561873 1.074119 2.123546 16 H 4.188625 3.426988 2.706578 1.072783 2.131340 6 7 8 9 10 6 C 0.000000 7 H 2.664009 0.000000 8 H 3.295718 2.433386 0.000000 9 H 2.104643 3.660488 2.848361 0.000000 10 H 1.073935 3.054102 3.978955 3.058121 0.000000 11 H 1.072644 2.605593 3.648290 2.438150 1.821499 12 H 2.547638 1.821913 3.058452 4.010349 2.318688 13 H 4.183669 4.257269 2.433001 3.686171 4.490983 14 H 3.564925 3.757412 3.056891 4.025526 3.443861 15 H 2.692474 4.491081 3.989792 3.056646 2.523884 16 H 3.380947 5.006039 3.665895 2.437319 3.748351 11 12 13 14 15 11 H 0.000000 12 H 3.064736 0.000000 13 H 5.008121 3.755499 0.000000 14 H 4.506424 2.536788 1.817416 0.000000 15 H 3.750889 3.447044 3.086074 2.358489 0.000000 16 H 4.259513 4.509011 2.662345 3.104475 1.816711 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 -1.143427 1.210365 0.186336 2 6 0 -1.350885 0.001169 -0.439067 3 6 0 -1.161021 -1.205446 0.187743 4 6 0 1.151541 -1.207844 0.189605 5 6 0 1.361390 -0.002468 -0.432938 6 6 0 1.143322 1.204588 0.192772 7 1 0 -1.296379 2.130936 -0.342648 8 1 0 -1.406044 0.000960 -1.514204 9 1 0 1.442305 -0.000864 -1.506351 10 1 0 1.148780 1.257468 1.265390 11 1 0 1.309161 2.128520 -0.326278 12 1 0 -1.169860 1.270478 1.258280 13 1 0 -1.332577 -2.126173 -0.335476 14 1 0 -1.194572 -1.266189 1.259636 15 1 0 1.163916 -1.266368 1.262057 16 1 0 1.329751 -2.130944 -0.327108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4964409 3.5607794 2.3091348 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 226.5805374181 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) = -231.597617339 A.U. after 12 cycles Convg = 0.6788D-08 -V/T = 2.0019 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 -0.008180725 -0.010734595 0.006132048 2 6 0.004139800 0.008171621 -0.006296304 3 6 -0.004934316 -0.006367888 0.005121161 4 6 0.007059574 0.004876471 -0.002676617 5 6 -0.009422253 -0.003864642 0.001175970 6 6 0.011497073 0.007432418 -0.004769130 7 1 0.000033077 0.000427064 -0.000502902 8 1 0.001586712 0.002131418 -0.001458310 9 1 -0.002485453 -0.001356443 0.000698821 10 1 -0.001375439 -0.001343199 0.001495569 11 1 -0.000431299 -0.000198253 -0.000152257 12 1 0.001742475 0.001172248 -0.000238760 13 1 -0.000533232 -0.000605231 0.000633134 14 1 0.000437159 0.000159794 0.000279913 15 1 -0.000242676 -0.000514314 0.000569461 16 1 0.001109521 0.000613529 -0.000011797 ------------------------------------------------------------------- Cartesian Forces: Max 0.011497073 RMS 0.004239854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004977705 RMS 0.001524032 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 --- -0.10033 0.00585 0.01420 0.01564 0.01929 Eigenvalues --- 0.02302 0.03769 0.05099 0.05215 0.05853 Eigenvalues --- 0.06025 0.06203 0.06257 0.06773 0.06956 Eigenvalues --- 0.07871 0.07941 0.08062 0.08128 0.08743 Eigenvalues --- 0.08837 0.09084 0.13339 0.14693 0.15349 Eigenvalues --- 0.15370 0.18641 0.24952 0.34422 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34442 Eigenvalues --- 0.34449 0.34595 0.35268 0.38560 0.38876 Eigenvalues --- 0.41000 0.453711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61434 -0.58928 -0.14105 -0.14091 0.13707 R10 D17 D35 D20 D36 1 0.13644 -0.12837 0.12517 -0.12401 0.12140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04467 -0.14105 -0.00150 -0.10033 2 R2 -0.60378 0.61434 -0.00010 0.00585 3 R3 0.00353 0.00205 -0.01304 0.01420 4 R4 0.00263 0.00230 0.00037 0.01564 5 R5 -0.04417 0.13707 -0.00092 0.01929 6 R6 0.00009 -0.00931 0.00082 0.02302 7 R7 0.60829 -0.58928 -0.00016 0.03769 8 R8 -0.00329 0.00311 0.00005 0.05099 9 R9 -0.00240 0.00070 -0.00042 0.05215 10 R10 -0.04461 0.13644 -0.00004 0.05853 11 R11 -0.00240 0.00105 0.00275 0.06025 12 R12 -0.00329 0.00327 -0.00045 0.06203 13 R13 0.04507 -0.14091 -0.00029 0.06257 14 R14 0.00009 -0.00736 -0.00173 0.06773 15 R15 0.00263 0.00223 0.00005 0.06956 16 R16 0.00353 0.00190 -0.00018 0.07871 17 A1 0.09579 -0.10624 -0.00016 0.07941 18 A2 -0.02409 0.01911 -0.00010 0.08062 19 A3 -0.00776 0.01630 -0.00003 0.08128 20 A4 0.02541 0.00227 -0.00055 0.08743 21 A5 0.00455 -0.00508 -0.00048 0.08837 22 A6 -0.01498 0.00554 0.00011 0.09084 23 A7 0.00005 0.02429 0.00321 0.13339 24 A8 -0.00660 -0.01113 -0.00043 0.14693 25 A9 0.00676 -0.01153 0.00001 0.15349 26 A10 -0.09770 0.09933 0.00010 0.15370 27 A11 0.02476 -0.02369 0.00011 0.18641 28 A12 0.00791 -0.01672 0.00080 0.24952 29 A13 -0.02452 0.01531 -0.00054 0.34422 30 A14 -0.00225 -0.00187 0.00000 0.34436 31 A15 0.01536 -0.00330 0.00000 0.34436 32 A16 -0.13473 0.11309 -0.00015 0.34437 33 A17 0.00128 0.00207 -0.00002 0.34440 34 A18 -0.00077 0.00176 -0.00002 0.34440 35 A19 0.00969 -0.01611 -0.00032 0.34442 36 A20 0.02474 -0.02725 -0.00038 0.34449 37 A21 0.01848 -0.00242 -0.00002 0.34595 38 A22 0.00016 0.02284 -0.00095 0.35268 39 A23 0.00653 -0.00822 -0.00087 0.38560 40 A24 -0.00649 -0.01308 -0.00036 0.38876 41 A25 0.13326 -0.11745 0.00011 0.41000 42 A26 0.00082 -0.01166 -0.00228 0.45371 43 A27 0.00183 0.01835 0.000001000.00000 44 A28 -0.00948 0.01722 0.000001000.00000 45 A29 -0.02373 0.01912 0.000001000.00000 46 A30 -0.01825 0.00557 0.000001000.00000 47 D1 0.05693 -0.05601 0.000001000.00000 48 D2 0.05504 -0.06030 0.000001000.00000 49 D3 0.14235 -0.11651 0.000001000.00000 50 D4 0.14046 -0.12080 0.000001000.00000 51 D5 -0.00384 0.00976 0.000001000.00000 52 D6 -0.00573 0.00547 0.000001000.00000 53 D7 -0.00528 -0.00088 0.000001000.00000 54 D8 -0.00953 -0.00407 0.000001000.00000 55 D9 0.00869 -0.00925 0.000001000.00000 56 D10 -0.01324 0.00751 0.000001000.00000 57 D11 -0.01749 0.00432 0.000001000.00000 58 D12 0.00074 -0.00085 0.000001000.00000 59 D13 -0.00133 0.00256 0.000001000.00000 60 D14 -0.00558 -0.00063 0.000001000.00000 61 D15 0.01265 -0.00580 0.000001000.00000 62 D16 0.05346 -0.05234 0.000001000.00000 63 D17 0.13919 -0.12837 0.000001000.00000 64 D18 -0.00609 0.00150 0.000001000.00000 65 D19 0.05327 -0.04797 0.000001000.00000 66 D20 0.13900 -0.12401 0.000001000.00000 67 D21 -0.00628 0.00586 0.000001000.00000 68 D22 -0.00564 -0.00145 0.000001000.00000 69 D23 -0.00962 -0.00564 0.000001000.00000 70 D24 0.00938 -0.00753 0.000001000.00000 71 D25 -0.01408 0.00607 0.000001000.00000 72 D26 -0.01806 0.00188 0.000001000.00000 73 D27 0.00094 -0.00002 0.000001000.00000 74 D28 -0.00165 0.00408 0.000001000.00000 75 D29 -0.00563 -0.00011 0.000001000.00000 76 D30 0.01337 -0.00201 0.000001000.00000 77 D31 -0.06407 0.05674 0.000001000.00000 78 D32 -0.06389 0.05296 0.000001000.00000 79 D33 0.01246 -0.00948 0.000001000.00000 80 D34 0.01264 -0.01325 0.000001000.00000 81 D35 -0.14661 0.12517 0.000001000.00000 82 D36 -0.14643 0.12140 0.000001000.00000 83 D37 -0.06728 0.06365 0.000001000.00000 84 D38 0.01034 -0.01564 0.000001000.00000 85 D39 -0.14993 0.11293 0.000001000.00000 86 D40 -0.06543 0.06817 0.000001000.00000 87 D41 0.01219 -0.01112 0.000001000.00000 88 D42 -0.14808 0.11745 0.000001000.00000 RFO step: Lambda0=2.243750293D-05 Lambda=-7.98777605D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.04749520 RMS(Int)= 0.00166365 Iteration 2 RMS(Cart)= 0.00231831 RMS(Int)= 0.00042846 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00042845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60229 -0.00075 0.00000 0.00302 0.00311 2.60540 R2 4.32136 -0.00498 0.00000 -0.17414 -0.17413 4.14723 R3 2.02710 -0.00026 0.00000 0.00053 0.00053 2.02762 R4 2.02948 -0.00045 0.00000 -0.00087 -0.00087 2.02861 R5 2.59441 -0.00119 0.00000 0.00492 0.00502 2.59942 R6 2.03439 -0.00055 0.00000 0.00006 0.00006 2.03445 R7 4.37011 -0.00382 0.00000 -0.20519 -0.20520 4.16492 R8 2.02732 -0.00018 0.00000 0.00010 0.00010 2.02742 R9 2.02983 -0.00038 0.00000 -0.00145 -0.00145 2.02837 R10 2.59418 -0.00062 0.00000 0.00516 0.00506 2.59924 R11 2.02979 -0.00038 0.00000 -0.00134 -0.00134 2.02845 R12 2.02727 -0.00016 0.00000 0.00009 0.00009 2.02736 R13 2.60210 -0.00025 0.00000 0.00316 0.00308 2.60518 R14 2.03421 -0.00049 0.00000 0.00002 0.00002 2.03423 R15 2.02944 -0.00045 0.00000 -0.00074 -0.00074 2.02871 R16 2.02700 -0.00024 0.00000 0.00053 0.00053 2.02754 A1 1.72107 0.00232 0.00000 0.05160 0.05153 1.77260 A2 2.10381 -0.00037 0.00000 -0.00401 -0.00580 2.09801 A3 2.09295 -0.00028 0.00000 -0.00928 -0.00957 2.08338 A4 1.71746 0.00122 0.00000 0.02917 0.02881 1.74627 A5 1.59274 -0.00156 0.00000 -0.02018 -0.01984 1.57290 A6 2.02714 -0.00011 0.00000 -0.00977 -0.00998 2.01716 A7 2.14546 -0.00053 0.00000 -0.01726 -0.01787 2.12760 A8 2.05042 0.00003 0.00000 0.00247 0.00219 2.05261 A9 2.05203 0.00002 0.00000 0.00247 0.00220 2.05423 A10 1.71083 0.00221 0.00000 0.05790 0.05784 1.76866 A11 2.10541 -0.00026 0.00000 -0.00313 -0.00437 2.10103 A12 2.09553 -0.00023 0.00000 -0.00850 -0.00803 2.08750 A13 1.73089 0.00051 0.00000 0.01632 0.01591 1.74681 A14 1.60117 -0.00252 0.00000 -0.04169 -0.04139 1.55979 A15 2.01879 0.00037 0.00000 -0.00194 -0.00194 2.01685 A16 1.72297 0.00164 0.00000 0.05020 0.04992 1.77289 A17 1.58318 -0.00187 0.00000 -0.02882 -0.02856 1.55462 A18 1.73820 0.00039 0.00000 0.01054 0.01047 1.74868 A19 2.09309 -0.00022 0.00000 -0.00745 -0.00709 2.08599 A20 2.10798 -0.00022 0.00000 -0.00439 -0.00534 2.10264 A21 2.01763 0.00033 0.00000 -0.00145 -0.00154 2.01609 A22 2.14055 -0.00047 0.00000 -0.01437 -0.01449 2.12606 A23 2.05444 0.00003 0.00000 0.00154 0.00107 2.05551 A24 2.05299 -0.00002 0.00000 0.00117 0.00071 2.05370 A25 1.73078 0.00193 0.00000 0.04444 0.04417 1.77495 A26 1.57857 -0.00101 0.00000 -0.00973 -0.00948 1.56909 A27 1.72245 0.00107 0.00000 0.02557 0.02553 1.74798 A28 2.09003 -0.00029 0.00000 -0.00802 -0.00829 2.08174 A29 2.10679 -0.00033 0.00000 -0.00518 -0.00675 2.10005 A30 2.02651 -0.00014 0.00000 -0.00974 -0.01008 2.01643 D1 1.29853 -0.00395 0.00000 -0.10142 -0.10133 1.19720 D2 -1.55365 -0.00203 0.00000 -0.05264 -0.05265 -1.60630 D3 3.13333 -0.00109 0.00000 -0.03394 -0.03401 3.09932 D4 0.28115 0.00083 0.00000 0.01485 0.01468 0.29582 D5 -0.38524 -0.00344 0.00000 -0.10647 -0.10623 -0.49147 D6 3.04576 -0.00152 0.00000 -0.05769 -0.05754 2.98822 D7 0.00207 -0.00002 0.00000 -0.00133 -0.00094 0.00112 D8 -2.09683 0.00027 0.00000 0.00411 0.00470 -2.09213 D9 2.15280 0.00050 0.00000 0.01353 0.01455 2.16735 D10 -2.14138 -0.00060 0.00000 -0.01926 -0.02006 -2.16144 D11 2.04290 -0.00031 0.00000 -0.01382 -0.01441 2.02849 D12 0.00935 -0.00008 0.00000 -0.00441 -0.00456 0.00479 D13 2.10558 -0.00034 0.00000 -0.00866 -0.00889 2.09670 D14 0.00668 -0.00005 0.00000 -0.00322 -0.00324 0.00344 D15 -2.02687 0.00018 0.00000 0.00619 0.00661 -2.02026 D16 -1.29545 0.00404 0.00000 0.09890 0.09885 -1.19661 D17 -3.14022 0.00207 0.00000 0.04233 0.04228 -3.09794 D18 0.39265 0.00236 0.00000 0.08286 0.08272 0.47536 D19 1.55648 0.00212 0.00000 0.05007 0.05011 1.60659 D20 -0.28829 0.00015 0.00000 -0.00650 -0.00645 -0.29474 D21 -3.03860 0.00044 0.00000 0.03402 0.03398 -3.00462 D22 0.00230 -0.00002 0.00000 -0.00031 -0.00072 0.00158 D23 2.10438 -0.00042 0.00000 -0.00798 -0.00875 2.09562 D24 -2.15201 -0.00040 0.00000 -0.01403 -0.01497 -2.16698 D25 2.14825 0.00047 0.00000 0.01729 0.01797 2.16622 D26 -2.03286 0.00008 0.00000 0.00962 0.00993 -2.02292 D27 -0.00606 0.00009 0.00000 0.00357 0.00372 -0.00233 D28 -2.10421 0.00041 0.00000 0.00903 0.00947 -2.09474 D29 -0.00213 0.00002 0.00000 0.00136 0.00143 -0.00070 D30 2.02467 0.00003 0.00000 -0.00469 -0.00478 2.01988 D31 1.27743 -0.00364 0.00000 -0.08636 -0.08644 1.19099 D32 -1.57522 -0.00181 0.00000 -0.03994 -0.03998 -1.61521 D33 -0.39628 -0.00237 0.00000 -0.08079 -0.08072 -0.47699 D34 3.03426 -0.00055 0.00000 -0.03437 -0.03426 3.00000 D35 3.13990 -0.00214 0.00000 -0.04154 -0.04168 3.09822 D36 0.28724 -0.00031 0.00000 0.00489 0.00478 0.29202 D37 -1.28382 0.00353 0.00000 0.09024 0.09032 -1.19350 D38 0.38844 0.00342 0.00000 0.10333 0.10317 0.49161 D39 -3.13199 0.00106 0.00000 0.03153 0.03179 -3.10020 D40 1.56906 0.00171 0.00000 0.04391 0.04396 1.61303 D41 -3.04186 0.00160 0.00000 0.05700 0.05681 -2.98505 D42 -0.27911 -0.00075 0.00000 -0.01480 -0.01457 -0.29367 Item Value Threshold Converged? Maximum Force 0.004978 0.000450 NO RMS Force 0.001524 0.000300 NO Maximum Displacement 0.132592 0.001800 NO RMS Displacement 0.047733 0.001200 NO Predicted change in Energy=-4.423604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479121 2.118325 1.532954 2 6 0 1.267852 1.226717 0.837398 3 6 0 0.823337 0.599078 -0.303054 4 6 0 -0.732784 -0.731310 0.513080 5 6 0 -0.675809 -0.432449 1.854467 6 6 0 -1.072142 0.794163 2.343219 7 1 0 0.838750 2.562992 2.440811 8 1 0 2.102302 0.787945 1.357213 9 1 0 -0.035933 -1.035101 2.475882 10 1 0 -1.821846 1.352350 1.815138 11 1 0 -0.982076 1.015298 3.389239 12 1 0 -0.270630 2.678971 1.007657 13 1 0 1.442548 -0.120551 -0.802806 14 1 0 0.079844 1.074173 -0.914301 15 1 0 -1.455784 -0.238118 -0.108402 16 1 0 -0.381748 -1.678332 0.151287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378716 0.000000 3 C 2.407803 1.375556 0.000000 4 C 3.260257 2.818084 2.203978 0.000000 5 C 2.818453 2.750469 2.822478 1.375457 0.000000 6 C 2.194618 2.816056 3.260929 2.406583 1.378600 7 H 1.072972 2.130890 3.374313 4.127747 3.407397 8 H 2.106065 1.076585 2.104260 3.325419 3.074820 9 H 3.331439 3.082257 3.336371 2.104871 1.076470 10 H 2.441473 3.243145 3.471476 2.687572 2.121427 11 H 2.607213 3.408631 4.131075 3.374177 2.131970 12 H 1.073493 2.122488 2.690851 3.476810 3.249953 13 H 3.375874 2.129770 1.072866 2.614699 3.412596 14 H 2.690488 2.122046 1.073368 2.440809 3.241449 15 H 3.462763 3.233956 2.435812 1.073409 2.121079 16 H 4.130944 3.410460 2.616344 1.072834 2.130614 6 7 8 9 10 6 C 0.000000 7 H 2.605722 0.000000 8 H 3.324054 2.433421 0.000000 9 H 2.106546 3.703050 3.024395 0.000000 10 H 1.073545 2.989296 3.990887 3.053848 0.000000 11 H 1.072926 2.571046 3.700568 2.435886 1.815658 12 H 2.445127 1.816069 3.054336 4.000637 2.195045 13 H 4.130114 4.252885 2.434404 3.711079 4.436139 14 H 3.466542 3.748239 3.054838 3.994469 3.338209 15 H 2.687607 4.428272 3.982563 3.054452 2.522616 16 H 3.375566 4.971958 3.702335 2.436612 3.745305 11 12 13 14 15 11 H 0.000000 12 H 2.990969 0.000000 13 H 4.974152 3.748343 0.000000 14 H 4.433012 2.528266 1.815698 0.000000 15 H 3.745523 3.340597 2.982674 2.174795 0.000000 16 H 4.254453 4.442050 2.581672 2.987445 1.815271 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 -1.095285 1.206598 0.182276 2 6 0 -1.373828 0.001736 -0.427296 3 6 0 -1.105492 -1.201183 0.183553 4 6 0 1.098483 -1.205177 0.183147 5 6 0 1.376635 -0.003402 -0.425335 6 6 0 1.099326 1.201406 0.184645 7 1 0 -1.279861 2.128537 -0.334666 8 1 0 -1.505844 0.001957 -1.495756 9 1 0 1.518545 -0.002455 -1.492409 10 1 0 1.096469 1.258686 1.256656 11 1 0 1.291172 2.124597 -0.327295 12 1 0 -1.098556 1.267563 1.254031 13 1 0 -1.295122 -2.124317 -0.329190 14 1 0 -1.093585 -1.260698 1.255204 15 1 0 1.081207 -1.263883 1.254810 16 1 0 1.286543 -2.129853 -0.327321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343083 3.6942058 2.3644393 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 228.3347551008 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) = -231.601586621 A.U. after 12 cycles Convg = 0.9121D-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 -0.004699957 -0.005365770 0.004359598 2 6 0.001897858 0.003915367 -0.003512006 3 6 -0.002304260 -0.004196613 0.002765528 4 6 0.004553971 0.002176552 -0.001544359 5 6 -0.004982062 -0.002269714 0.000339327 6 6 0.006467283 0.004836716 -0.001910422 7 1 0.000092970 0.000550133 -0.000200705 8 1 0.000814757 0.001401139 -0.001137217 9 1 -0.001607780 -0.000768256 0.000201949 10 1 -0.001932318 -0.001399654 0.001456269 11 1 -0.000445059 -0.000123682 0.000173707 12 1 0.001923389 0.001841365 -0.000610801 13 1 0.000085084 0.000028180 -0.000235705 14 1 0.002271313 0.001665766 -0.001185815 15 1 -0.002079057 -0.002099837 0.001048535 16 1 -0.000056130 -0.000191692 -0.000007883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467283 RMS 0.002503428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002611283 RMS 0.000837697 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 --- -0.10004 0.00584 0.01466 0.01602 0.01957 Eigenvalues --- 0.02332 0.03916 0.04966 0.05141 0.05875 Eigenvalues --- 0.06149 0.06233 0.06293 0.06651 0.07179 Eigenvalues --- 0.07863 0.07965 0.08157 0.08256 0.08732 Eigenvalues --- 0.09059 0.09508 0.13602 0.15121 0.15147 Eigenvalues --- 0.15438 0.18983 0.24940 0.34424 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34442 Eigenvalues --- 0.34449 0.34595 0.35279 0.38511 0.38848 Eigenvalues --- 0.40980 0.454121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62930 -0.57665 -0.14059 -0.14038 0.13638 R10 D17 D35 D20 D36 1 0.13582 -0.12944 0.12670 -0.12274 0.12051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04429 -0.14059 -0.00206 -0.10004 2 R2 -0.60529 0.62930 -0.00009 0.00584 3 R3 0.00346 0.00204 -0.00036 0.01466 4 R4 0.00256 0.00235 -0.00551 0.01602 5 R5 -0.04403 0.13638 -0.00065 0.01957 6 R6 0.00004 -0.00934 0.00038 0.02332 7 R7 0.60778 -0.57665 -0.00003 0.03916 8 R8 -0.00335 0.00314 -0.00016 0.04966 9 R9 -0.00246 0.00077 -0.00003 0.05141 10 R10 -0.04453 0.13582 0.00050 0.05875 11 R11 -0.00246 0.00110 0.00001 0.06149 12 R12 -0.00335 0.00330 -0.00026 0.06233 13 R13 0.04467 -0.14038 0.00013 0.06293 14 R14 0.00004 -0.00739 0.00000 0.06651 15 R15 0.00256 0.00227 0.00253 0.07179 16 R16 0.00346 0.00190 -0.00012 0.07863 17 A1 0.09629 -0.10935 0.00036 0.07965 18 A2 -0.02973 0.02350 -0.00022 0.08157 19 A3 -0.00976 0.01858 -0.00001 0.08256 20 A4 0.02538 0.00037 -0.00014 0.08732 21 A5 0.00452 -0.00321 0.00309 0.09059 22 A6 -0.01651 0.00822 -0.00009 0.09508 23 A7 0.00004 0.02545 0.00076 0.13602 24 A8 -0.00607 -0.01153 0.00004 0.15121 25 A9 0.00616 -0.01117 -0.00008 0.15147 26 A10 -0.09721 0.09281 -0.00006 0.15438 27 A11 0.02926 -0.02610 0.00009 0.18983 28 A12 0.00835 -0.01708 0.00252 0.24940 29 A13 -0.02480 0.01604 0.00007 0.34424 30 A14 -0.00328 0.00254 0.00000 0.34436 31 A15 0.01586 -0.00441 0.00002 0.34436 32 A16 -0.13454 0.10733 -0.00006 0.34437 33 A17 0.00041 0.00569 -0.00001 0.34440 34 A18 -0.00125 0.00279 0.00004 0.34440 35 A19 0.01047 -0.01705 -0.00029 0.34442 36 A20 0.02891 -0.02911 0.00012 0.34449 37 A21 0.01944 -0.00357 0.00000 0.34595 38 A22 0.00003 0.02399 -0.00134 0.35279 39 A23 0.00597 -0.00818 -0.00048 0.38511 40 A24 -0.00589 -0.01316 0.00025 0.38848 41 A25 0.13383 -0.12006 0.00017 0.40980 42 A26 0.00073 -0.01054 0.00085 0.45412 43 A27 0.00195 0.01662 0.000001000.00000 44 A28 -0.01216 0.01980 0.000001000.00000 45 A29 -0.02940 0.02321 0.000001000.00000 46 A30 -0.01992 0.00826 0.000001000.00000 47 D1 0.05548 -0.04796 0.000001000.00000 48 D2 0.05392 -0.05471 0.000001000.00000 49 D3 0.14036 -0.11274 0.000001000.00000 50 D4 0.13880 -0.11949 0.000001000.00000 51 D5 -0.00409 0.01537 0.000001000.00000 52 D6 -0.00564 0.00862 0.000001000.00000 53 D7 -0.00503 -0.00146 0.000001000.00000 54 D8 -0.00840 -0.00524 0.000001000.00000 55 D9 0.01160 -0.01299 0.000001000.00000 56 D10 -0.01603 0.01144 0.000001000.00000 57 D11 -0.01939 0.00767 0.000001000.00000 58 D12 0.00061 -0.00009 0.000001000.00000 59 D13 -0.00235 0.00366 0.000001000.00000 60 D14 -0.00572 -0.00011 0.000001000.00000 61 D15 0.01428 -0.00787 0.000001000.00000 62 D16 0.05371 -0.05658 0.000001000.00000 63 D17 0.13907 -0.12944 0.000001000.00000 64 D18 -0.00550 -0.00312 0.000001000.00000 65 D19 0.05301 -0.04988 0.000001000.00000 66 D20 0.13837 -0.12274 0.000001000.00000 67 D21 -0.00620 0.00358 0.000001000.00000 68 D22 -0.00525 -0.00178 0.000001000.00000 69 D23 -0.00781 -0.00730 0.000001000.00000 70 D24 0.01199 -0.00965 0.000001000.00000 71 D25 -0.01669 0.00836 0.000001000.00000 72 D26 -0.01925 0.00284 0.000001000.00000 73 D27 0.00054 0.00049 0.000001000.00000 74 D28 -0.00300 0.00554 0.000001000.00000 75 D29 -0.00556 0.00003 0.000001000.00000 76 D30 0.01423 -0.00233 0.000001000.00000 77 D31 -0.06402 0.06098 0.000001000.00000 78 D32 -0.06334 0.05478 0.000001000.00000 79 D33 0.01199 -0.00448 0.000001000.00000 80 D34 0.01268 -0.01068 0.000001000.00000 81 D35 -0.14685 0.12670 0.000001000.00000 82 D36 -0.14616 0.12051 0.000001000.00000 83 D37 -0.06559 0.05666 0.000001000.00000 84 D38 0.01065 -0.02095 0.000001000.00000 85 D39 -0.14813 0.10939 0.000001000.00000 86 D40 -0.06411 0.06375 0.000001000.00000 87 D41 0.01213 -0.01386 0.000001000.00000 88 D42 -0.14665 0.11648 0.000001000.00000 RFO step: Lambda0=4.239831739D-05 Lambda=-1.95943567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02022011 RMS(Int)= 0.00063266 Iteration 2 RMS(Cart)= 0.00078928 RMS(Int)= 0.00035883 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00035883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60540 0.00117 0.00000 0.00478 0.00481 2.61021 R2 4.14723 -0.00129 0.00000 -0.08354 -0.08351 4.06372 R3 2.02762 0.00009 0.00000 0.00139 0.00139 2.02901 R4 2.02861 -0.00008 0.00000 0.00021 0.00021 2.02881 R5 2.59942 0.00033 0.00000 0.01133 0.01136 2.61078 R6 2.03445 -0.00049 0.00000 0.00001 0.00001 2.03446 R7 4.16492 0.00116 0.00000 -0.12166 -0.12170 4.04322 R8 2.02742 0.00014 0.00000 0.00118 0.00118 2.02860 R9 2.02837 -0.00016 0.00000 -0.00076 -0.00076 2.02761 R10 2.59924 0.00055 0.00000 0.01077 0.01073 2.60997 R11 2.02845 -0.00017 0.00000 -0.00073 -0.00073 2.02771 R12 2.02736 0.00015 0.00000 0.00119 0.00119 2.02855 R13 2.60518 0.00138 0.00000 0.00446 0.00444 2.60961 R14 2.03423 -0.00041 0.00000 0.00005 0.00005 2.03429 R15 2.02871 -0.00009 0.00000 0.00022 0.00022 2.02893 R16 2.02754 0.00011 0.00000 0.00142 0.00142 2.02895 A1 1.77260 0.00066 0.00000 0.02804 0.02792 1.80052 A2 2.09801 -0.00015 0.00000 -0.00459 -0.00541 2.09260 A3 2.08338 -0.00039 0.00000 -0.01002 -0.01078 2.07259 A4 1.74627 0.00046 0.00000 0.01889 0.01889 1.76516 A5 1.57290 0.00081 0.00000 0.01542 0.01561 1.58851 A6 2.01716 -0.00030 0.00000 -0.01304 -0.01367 2.00349 A7 2.12760 0.00072 0.00000 -0.00807 -0.00841 2.11919 A8 2.05261 -0.00042 0.00000 -0.00009 -0.00016 2.05245 A9 2.05423 -0.00050 0.00000 -0.00076 -0.00081 2.05342 A10 1.76866 0.00035 0.00000 0.03554 0.03539 1.80405 A11 2.10103 -0.00004 0.00000 -0.00579 -0.00697 2.09406 A12 2.08750 -0.00057 0.00000 -0.01405 -0.01510 2.07239 A13 1.74681 0.00051 0.00000 0.02023 0.02027 1.76708 A14 1.55979 0.00101 0.00000 0.01706 0.01737 1.57716 A15 2.01685 -0.00018 0.00000 -0.01121 -0.01206 2.00479 A16 1.77289 0.00010 0.00000 0.03054 0.03033 1.80322 A17 1.55462 0.00122 0.00000 0.02422 0.02445 1.57907 A18 1.74868 0.00055 0.00000 0.01654 0.01674 1.76542 A19 2.08599 -0.00052 0.00000 -0.01217 -0.01320 2.07280 A20 2.10264 -0.00007 0.00000 -0.00793 -0.00890 2.09374 A21 2.01609 -0.00018 0.00000 -0.01011 -0.01099 2.00510 A22 2.12606 0.00070 0.00000 -0.00588 -0.00603 2.12002 A23 2.05551 -0.00049 0.00000 -0.00208 -0.00225 2.05326 A24 2.05370 -0.00042 0.00000 -0.00141 -0.00159 2.05211 A25 1.77495 0.00061 0.00000 0.02399 0.02382 1.79877 A26 1.56909 0.00096 0.00000 0.02028 0.02039 1.58947 A27 1.74798 0.00038 0.00000 0.01742 0.01756 1.76554 A28 2.08174 -0.00038 0.00000 -0.00777 -0.00846 2.07328 A29 2.10005 -0.00019 0.00000 -0.00702 -0.00777 2.09227 A30 2.01643 -0.00028 0.00000 -0.01235 -0.01301 2.00342 D1 1.19720 -0.00117 0.00000 -0.06074 -0.06079 1.13642 D2 -1.60630 -0.00039 0.00000 -0.03072 -0.03076 -1.63706 D3 3.09932 -0.00020 0.00000 -0.02017 -0.02035 3.07897 D4 0.29582 0.00057 0.00000 0.00984 0.00967 0.30550 D5 -0.49147 -0.00241 0.00000 -0.09276 -0.09252 -0.58399 D6 2.98822 -0.00163 0.00000 -0.06274 -0.06250 2.92572 D7 0.00112 0.00001 0.00000 -0.00169 -0.00156 -0.00043 D8 -2.09213 0.00011 0.00000 -0.00135 -0.00132 -2.09346 D9 2.16735 0.00017 0.00000 0.00573 0.00588 2.17323 D10 -2.16144 -0.00022 0.00000 -0.01350 -0.01356 -2.17500 D11 2.02849 -0.00013 0.00000 -0.01315 -0.01332 2.01516 D12 0.00479 -0.00007 0.00000 -0.00607 -0.00612 -0.00133 D13 2.09670 -0.00012 0.00000 -0.00494 -0.00481 2.09188 D14 0.00344 -0.00003 0.00000 -0.00459 -0.00458 -0.00114 D15 -2.02026 0.00004 0.00000 0.00249 0.00263 -2.01763 D16 -1.19661 0.00135 0.00000 0.05878 0.05892 -1.13769 D17 -3.09794 0.00050 0.00000 0.01180 0.01208 -3.08586 D18 0.47536 0.00261 0.00000 0.09628 0.09593 0.57129 D19 1.60659 0.00059 0.00000 0.02886 0.02900 1.63559 D20 -0.29474 -0.00027 0.00000 -0.01812 -0.01784 -0.31258 D21 -3.00462 0.00185 0.00000 0.06636 0.06600 -2.93862 D22 0.00158 -0.00005 0.00000 -0.00219 -0.00235 -0.00077 D23 2.09562 -0.00030 0.00000 -0.00612 -0.00609 2.08953 D24 -2.16698 -0.00021 0.00000 -0.01064 -0.01081 -2.17779 D25 2.16622 0.00022 0.00000 0.01133 0.01143 2.17765 D26 -2.02292 -0.00003 0.00000 0.00740 0.00769 -2.01523 D27 -0.00233 0.00006 0.00000 0.00288 0.00297 0.00063 D28 -2.09474 0.00026 0.00000 0.00469 0.00450 -2.09024 D29 -0.00070 0.00002 0.00000 0.00076 0.00076 0.00006 D30 2.01988 0.00011 0.00000 -0.00376 -0.00396 2.01592 D31 1.19099 -0.00125 0.00000 -0.05006 -0.05021 1.14078 D32 -1.61521 -0.00047 0.00000 -0.01809 -0.01820 -1.63340 D33 -0.47699 -0.00260 0.00000 -0.09341 -0.09311 -0.57011 D34 3.00000 -0.00183 0.00000 -0.06144 -0.06110 2.93890 D35 3.09822 -0.00054 0.00000 -0.01176 -0.01210 3.08612 D36 0.29202 0.00024 0.00000 0.02020 0.01992 0.31194 D37 -1.19350 0.00101 0.00000 0.05542 0.05551 -1.13799 D38 0.49161 0.00240 0.00000 0.09130 0.09113 0.58274 D39 -3.10020 0.00020 0.00000 0.02031 0.02057 -3.07963 D40 1.61303 0.00023 0.00000 0.02337 0.02340 1.63643 D41 -2.98505 0.00161 0.00000 0.05925 0.05902 -2.92603 D42 -0.29367 -0.00059 0.00000 -0.01174 -0.01154 -0.30521 Item Value Threshold Converged? Maximum Force 0.002611 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.081020 0.001800 NO RMS Displacement 0.020272 0.001200 NO Predicted change in Energy=-1.040553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466512 2.102216 1.544197 2 6 0 1.273491 1.238853 0.829161 3 6 0 0.805504 0.574475 -0.288120 4 6 0 -0.708953 -0.714446 0.501123 5 6 0 -0.691514 -0.434895 1.853558 6 6 0 -1.054926 0.806220 2.337895 7 1 0 0.836656 2.561286 2.441466 8 1 0 2.132715 0.828197 1.331299 9 1 0 -0.078807 -1.056059 2.484109 10 1 0 -1.820371 1.357520 1.825143 11 1 0 -0.977580 1.014032 3.388424 12 1 0 -0.271141 2.676304 1.016075 13 1 0 1.435949 -0.130090 -0.796559 14 1 0 0.078095 1.059735 -0.909937 15 1 0 -1.447492 -0.238670 -0.114969 16 1 0 -0.373136 -1.670527 0.146918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381263 0.000000 3 C 2.409625 1.381567 0.000000 4 C 3.225416 2.802333 2.139580 0.000000 5 C 2.806005 2.777061 2.801192 1.381134 0.000000 6 C 2.150427 2.808020 3.226587 2.409534 1.380948 7 H 1.073706 2.130536 3.376245 4.109046 3.414388 8 H 2.108241 1.076590 2.109119 3.338266 3.137583 9 H 3.339986 3.135950 3.335551 2.108557 1.076498 10 H 2.421432 3.252390 3.460384 2.698393 2.118461 11 H 2.582774 3.415801 4.109693 3.375841 2.130033 12 H 1.073602 2.118275 2.697735 3.457461 3.249254 13 H 3.376705 2.131517 1.073491 2.574113 3.412055 14 H 2.694514 2.117903 1.072965 2.399636 3.234675 15 H 3.449056 3.237006 2.401495 1.073021 2.117807 16 H 4.109865 3.411940 2.572642 1.073464 2.130909 6 7 8 9 10 6 C 0.000000 7 H 2.582454 0.000000 8 H 3.342869 2.432249 0.000000 9 H 2.107669 3.731632 3.125735 0.000000 10 H 1.073663 2.981392 4.018824 3.048384 0.000000 11 H 1.073676 2.565576 3.733662 2.431225 1.808903 12 H 2.420484 1.808918 3.048506 4.015301 2.189496 13 H 4.111683 4.252936 2.435483 3.730239 4.437333 14 H 3.449118 3.749930 3.049296 4.002592 3.342680 15 H 2.694892 4.426336 4.005968 3.049037 2.539861 16 H 3.376314 4.963547 3.731712 2.434474 3.752333 11 12 13 14 15 11 H 0.000000 12 H 2.981651 0.000000 13 H 4.964698 3.751752 0.000000 14 H 4.426336 2.538657 1.808951 0.000000 15 H 3.750179 3.340678 2.964892 2.155283 0.000000 16 H 4.252009 4.434047 2.556538 2.962243 1.809155 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 -1.071811 1.207240 0.179590 2 6 0 -1.389253 0.002849 -0.417538 3 6 0 -1.072545 -1.202385 0.178980 4 6 0 1.067031 -1.207023 0.179081 5 6 0 1.387800 -0.003770 -0.418265 6 6 0 1.078611 1.202483 0.178705 7 1 0 -1.277358 2.128715 -0.331761 8 1 0 -1.564770 0.003765 -1.479724 9 1 0 1.560955 -0.004098 -1.480746 10 1 0 1.099253 1.269519 1.250074 11 1 0 1.288209 2.122263 -0.333988 12 1 0 -1.090240 1.273137 1.251009 13 1 0 -1.283875 -2.124215 -0.328910 14 1 0 -1.079555 -1.265498 1.250064 15 1 0 1.075723 -1.270234 1.250202 16 1 0 1.272656 -2.129715 -0.329529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5414740 3.7529766 2.3819421 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 228.8745661270 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) = -231.602702585 A.U. after 12 cycles Convg = 0.2706D-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 0.000550674 -0.000943533 -0.000079105 2 6 -0.000335544 0.001050142 0.000074612 3 6 -0.000575286 -0.000986823 0.001163464 4 6 0.001612153 0.000588740 -0.000194326 5 6 -0.001017253 0.000393191 0.000593777 6 6 0.000811408 -0.000542484 -0.000177191 7 1 0.000046684 -0.000223623 0.000153227 8 1 0.000045723 0.000358418 -0.000433953 9 1 -0.000479316 -0.000177844 -0.000095415 10 1 -0.000471666 0.000100390 0.000126078 11 1 0.000289056 0.000007601 0.000055196 12 1 -0.000050686 0.000539641 -0.000104796 13 1 0.000201916 -0.000175216 0.000125153 14 1 0.000834640 0.001168918 -0.001307536 15 1 -0.001606514 -0.000955361 0.000009768 16 1 0.000144010 -0.000202157 0.000091048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612153 RMS 0.000634377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001158606 RMS 0.000383943 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10002 0.00585 0.01407 0.01567 0.01974 Eigenvalues --- 0.02350 0.04045 0.04773 0.05214 0.05729 Eigenvalues --- 0.06298 0.06360 0.06411 0.06577 0.07099 Eigenvalues --- 0.07805 0.07914 0.08196 0.08294 0.08719 Eigenvalues --- 0.09184 0.09799 0.13783 0.14967 0.14994 Eigenvalues --- 0.15880 0.19192 0.24856 0.34424 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34444 Eigenvalues --- 0.34449 0.34595 0.35276 0.38489 0.38836 Eigenvalues --- 0.40996 0.454211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.63163 -0.57737 -0.14055 -0.14022 0.13610 R10 D17 D35 D20 A25 1 0.13570 -0.12736 0.12498 -0.12126 -0.11982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04382 -0.14055 0.00000 -0.10002 2 R2 -0.60882 0.63163 -0.00003 0.00585 3 R3 0.00335 0.00207 -0.00004 0.01407 4 R4 0.00245 0.00254 -0.00108 0.01567 5 R5 -0.04400 0.13610 -0.00010 0.01974 6 R6 -0.00005 -0.00942 0.00005 0.02350 7 R7 0.60551 -0.57737 -0.00009 0.04045 8 R8 -0.00347 0.00323 0.00075 0.04773 9 R9 -0.00257 0.00113 -0.00008 0.05214 10 R10 -0.04444 0.13570 0.00084 0.05729 11 R11 -0.00257 0.00144 0.00031 0.06298 12 R12 -0.00347 0.00340 0.00127 0.06360 13 R13 0.04419 -0.14022 0.00024 0.06411 14 R14 -0.00005 -0.00744 -0.00008 0.06577 15 R15 0.00245 0.00244 0.00157 0.07099 16 R16 0.00335 0.00194 0.00021 0.07805 17 A1 0.09733 -0.10932 0.00042 0.07914 18 A2 -0.03375 0.02651 -0.00027 0.08196 19 A3 -0.01293 0.02132 0.00001 0.08294 20 A4 0.02570 0.00010 0.00000 0.08719 21 A5 0.00372 -0.00266 0.00106 0.09184 22 A6 -0.01853 0.01036 -0.00028 0.09799 23 A7 -0.00009 0.02553 -0.00033 0.13783 24 A8 -0.00564 -0.01179 -0.00003 0.14967 25 A9 0.00555 -0.01083 0.00000 0.14994 26 A10 -0.09597 0.09117 -0.00004 0.15880 27 A11 0.03388 -0.02980 0.00007 0.19192 28 A12 0.01236 -0.02056 0.00141 0.24856 29 A13 -0.02576 0.01723 0.00085 0.34424 30 A14 -0.00503 0.00460 0.00000 0.34436 31 A15 0.01824 -0.00715 0.00002 0.34436 32 A16 -0.13388 0.10574 0.00022 0.34437 33 A17 -0.00111 0.00758 0.00000 0.34440 34 A18 -0.00245 0.00438 -0.00002 0.34440 35 A19 0.01562 -0.02109 0.00077 0.34444 36 A20 0.03358 -0.03252 0.00003 0.34449 37 A21 0.02152 -0.00619 0.00002 0.34595 38 A22 -0.00020 0.02430 -0.00041 0.35276 39 A23 0.00541 -0.00813 -0.00010 0.38489 40 A24 -0.00540 -0.01330 -0.00078 0.38836 41 A25 0.13485 -0.11982 -0.00027 0.40996 42 A26 0.00000 -0.01008 -0.00063 0.45421 43 A27 0.00241 0.01611 0.000001000.00000 44 A28 -0.01636 0.02286 0.000001000.00000 45 A29 -0.03339 0.02599 0.000001000.00000 46 A30 -0.02170 0.01030 0.000001000.00000 47 D1 0.05250 -0.04639 0.000001000.00000 48 D2 0.05195 -0.05268 0.000001000.00000 49 D3 0.13746 -0.11110 0.000001000.00000 50 D4 0.13692 -0.11739 0.000001000.00000 51 D5 -0.00522 0.01446 0.000001000.00000 52 D6 -0.00576 0.00817 0.000001000.00000 53 D7 -0.00486 -0.00188 0.000001000.00000 54 D8 -0.00878 -0.00423 0.000001000.00000 55 D9 0.01320 -0.01435 0.000001000.00000 56 D10 -0.01742 0.01263 0.000001000.00000 57 D11 -0.02134 0.01028 0.000001000.00000 58 D12 0.00064 0.00016 0.000001000.00000 59 D13 -0.00218 0.00260 0.000001000.00000 60 D14 -0.00610 0.00025 0.000001000.00000 61 D15 0.01588 -0.00987 0.000001000.00000 62 D16 0.05490 -0.05505 0.000001000.00000 63 D17 0.13934 -0.12736 0.000001000.00000 64 D18 -0.00345 -0.00262 0.000001000.00000 65 D19 0.05319 -0.04895 0.000001000.00000 66 D20 0.13762 -0.12126 0.000001000.00000 67 D21 -0.00517 0.00348 0.000001000.00000 68 D22 -0.00478 -0.00212 0.000001000.00000 69 D23 -0.00828 -0.00658 0.000001000.00000 70 D24 0.01327 -0.01079 0.000001000.00000 71 D25 -0.01744 0.00945 0.000001000.00000 72 D26 -0.02094 0.00499 0.000001000.00000 73 D27 0.00061 0.00078 0.000001000.00000 74 D28 -0.00249 0.00491 0.000001000.00000 75 D29 -0.00599 0.00044 0.000001000.00000 76 D30 0.01556 -0.00376 0.000001000.00000 77 D31 -0.06502 0.05981 0.000001000.00000 78 D32 -0.06333 0.05408 0.000001000.00000 79 D33 0.01004 -0.00464 0.000001000.00000 80 D34 0.01172 -0.01037 0.000001000.00000 81 D35 -0.14732 0.12498 0.000001000.00000 82 D36 -0.14563 0.11925 0.000001000.00000 83 D37 -0.06277 0.05550 0.000001000.00000 84 D38 0.01171 -0.01996 0.000001000.00000 85 D39 -0.14529 0.10782 0.000001000.00000 86 D40 -0.06228 0.06226 0.000001000.00000 87 D41 0.01220 -0.01320 0.000001000.00000 88 D42 -0.14480 0.11457 0.000001000.00000 RFO step: Lambda0=5.554270932D-11 Lambda=-1.94550641D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00679597 RMS(Int)= 0.00008120 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00003678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61021 -0.00068 0.00000 -0.00092 -0.00092 2.60929 R2 4.06372 0.00031 0.00000 -0.01478 -0.01478 4.04894 R3 2.02901 0.00005 0.00000 0.00041 0.00041 2.02943 R4 2.02881 0.00037 0.00000 0.00147 0.00147 2.03029 R5 2.61078 0.00008 0.00000 0.00185 0.00185 2.61263 R6 2.03446 -0.00030 0.00000 -0.00040 -0.00040 2.03406 R7 4.04322 0.00082 0.00000 -0.01431 -0.01431 4.02891 R8 2.02860 0.00017 0.00000 0.00077 0.00077 2.02937 R9 2.02761 0.00072 0.00000 0.00255 0.00255 2.03016 R10 2.60997 0.00036 0.00000 0.00256 0.00256 2.61252 R11 2.02771 0.00068 0.00000 0.00240 0.00240 2.03012 R12 2.02855 0.00020 0.00000 0.00083 0.00083 2.02939 R13 2.60961 -0.00046 0.00000 -0.00022 -0.00022 2.60940 R14 2.03429 -0.00023 0.00000 -0.00023 -0.00023 2.03406 R15 2.02893 0.00033 0.00000 0.00132 0.00132 2.03024 R16 2.02895 0.00008 0.00000 0.00050 0.00050 2.02946 A1 1.80052 -0.00012 0.00000 0.00353 0.00352 1.80404 A2 2.09260 -0.00010 0.00000 -0.00321 -0.00321 2.08938 A3 2.07259 0.00013 0.00000 0.00116 0.00114 2.07373 A4 1.76516 -0.00010 0.00000 0.00067 0.00068 1.76583 A5 1.58851 0.00028 0.00000 0.00389 0.00388 1.59239 A6 2.00349 -0.00004 0.00000 -0.00190 -0.00191 2.00158 A7 2.11919 0.00076 0.00000 0.00096 0.00095 2.12014 A8 2.05245 -0.00037 0.00000 -0.00085 -0.00086 2.05160 A9 2.05342 -0.00040 0.00000 -0.00194 -0.00194 2.05148 A10 1.80405 -0.00021 0.00000 0.00369 0.00368 1.80773 A11 2.09406 -0.00015 0.00000 -0.00655 -0.00661 2.08746 A12 2.07239 -0.00016 0.00000 -0.00174 -0.00191 2.07049 A13 1.76708 0.00005 0.00000 0.00261 0.00264 1.76972 A14 1.57716 0.00112 0.00000 0.02041 0.02040 1.59756 A15 2.00479 -0.00014 0.00000 -0.00447 -0.00462 2.00017 A16 1.80322 -0.00032 0.00000 0.00315 0.00313 1.80636 A17 1.57907 0.00105 0.00000 0.02010 0.02009 1.59916 A18 1.76542 0.00019 0.00000 0.00311 0.00313 1.76855 A19 2.07280 -0.00012 0.00000 -0.00179 -0.00195 2.07085 A20 2.09374 -0.00015 0.00000 -0.00625 -0.00631 2.08743 A21 2.00510 -0.00015 0.00000 -0.00454 -0.00468 2.00041 A22 2.12002 0.00068 0.00000 0.00111 0.00109 2.12112 A23 2.05326 -0.00038 0.00000 -0.00237 -0.00237 2.05089 A24 2.05211 -0.00033 0.00000 -0.00113 -0.00114 2.05097 A25 1.79877 -0.00006 0.00000 0.00399 0.00398 1.80275 A26 1.58947 0.00023 0.00000 0.00408 0.00407 1.59355 A27 1.76554 -0.00012 0.00000 0.00024 0.00026 1.76580 A28 2.07328 0.00013 0.00000 0.00111 0.00109 2.07437 A29 2.09227 -0.00011 0.00000 -0.00339 -0.00340 2.08887 A30 2.00342 -0.00003 0.00000 -0.00178 -0.00178 2.00163 D1 1.13642 0.00006 0.00000 -0.00728 -0.00728 1.12914 D2 -1.63706 0.00018 0.00000 -0.00128 -0.00128 -1.63834 D3 3.07897 -0.00020 0.00000 -0.00547 -0.00548 3.07349 D4 0.30550 -0.00008 0.00000 0.00053 0.00052 0.30602 D5 -0.58399 -0.00024 0.00000 -0.01434 -0.01434 -0.59833 D6 2.92572 -0.00012 0.00000 -0.00834 -0.00834 2.91739 D7 -0.00043 0.00001 0.00000 -0.00090 -0.00090 -0.00134 D8 -2.09346 -0.00018 0.00000 -0.00381 -0.00382 -2.09728 D9 2.17323 -0.00019 0.00000 -0.00295 -0.00295 2.17028 D10 -2.17500 0.00021 0.00000 0.00094 0.00094 -2.17405 D11 2.01516 0.00002 0.00000 -0.00197 -0.00197 2.01319 D12 -0.00133 0.00001 0.00000 -0.00110 -0.00110 -0.00243 D13 2.09188 0.00020 0.00000 0.00193 0.00194 2.09382 D14 -0.00114 0.00001 0.00000 -0.00098 -0.00098 -0.00212 D15 -2.01763 0.00000 0.00000 -0.00011 -0.00011 -2.01774 D16 -1.13769 0.00000 0.00000 0.00792 0.00793 -1.12976 D17 -3.08586 0.00016 0.00000 0.00519 0.00522 -3.08064 D18 0.57129 0.00115 0.00000 0.03370 0.03367 0.60496 D19 1.63559 -0.00012 0.00000 0.00214 0.00214 1.63774 D20 -0.31258 0.00004 0.00000 -0.00059 -0.00056 -0.31314 D21 -2.93862 0.00104 0.00000 0.02792 0.02788 -2.91073 D22 -0.00077 -0.00001 0.00000 -0.00043 -0.00043 -0.00120 D23 2.08953 0.00011 0.00000 0.00374 0.00378 2.09331 D24 -2.17779 0.00021 0.00000 0.00388 0.00393 -2.17386 D25 2.17765 -0.00024 0.00000 -0.00505 -0.00510 2.17255 D26 -2.01523 -0.00012 0.00000 -0.00088 -0.00089 -2.01612 D27 0.00063 -0.00002 0.00000 -0.00074 -0.00074 -0.00010 D28 -2.09024 -0.00012 0.00000 -0.00481 -0.00485 -2.09509 D29 0.00006 0.00000 0.00000 -0.00064 -0.00064 -0.00058 D30 2.01592 0.00009 0.00000 -0.00050 -0.00049 2.01544 D31 1.14078 -0.00014 0.00000 -0.00826 -0.00826 1.13252 D32 -1.63340 0.00005 0.00000 -0.00068 -0.00068 -1.63408 D33 -0.57011 -0.00116 0.00000 -0.03333 -0.03330 -0.60341 D34 2.93890 -0.00098 0.00000 -0.02575 -0.02572 2.91318 D35 3.08612 -0.00020 0.00000 -0.00514 -0.00517 3.08096 D36 0.31194 -0.00002 0.00000 0.00244 0.00241 0.31436 D37 -1.13799 0.00002 0.00000 0.00854 0.00854 -1.12944 D38 0.58274 0.00029 0.00000 0.01608 0.01608 0.59883 D39 -3.07963 0.00026 0.00000 0.00702 0.00703 -3.07260 D40 1.63643 -0.00017 0.00000 0.00071 0.00071 1.63714 D41 -2.92603 0.00010 0.00000 0.00826 0.00825 -2.91777 D42 -0.30521 0.00007 0.00000 -0.00081 -0.00081 -0.30602 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.027454 0.001800 NO RMS Displacement 0.006803 0.001200 NO Predicted change in Energy=-9.781183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463669 2.100236 1.546003 2 6 0 1.271652 1.241359 0.827649 3 6 0 0.802441 0.572027 -0.287372 4 6 0 -0.707109 -0.712275 0.498302 5 6 0 -0.694958 -0.433816 1.852401 6 6 0 -1.051865 0.808829 2.337323 7 1 0 0.837267 2.556943 2.443309 8 1 0 2.132540 0.832488 1.327938 9 1 0 -0.083823 -1.056707 2.482566 10 1 0 -1.821641 1.361407 1.831012 11 1 0 -0.970946 1.012794 3.388609 12 1 0 -0.272227 2.680192 1.020262 13 1 0 1.438842 -0.131550 -0.790592 14 1 0 0.091501 1.066392 -0.923231 15 1 0 -1.460049 -0.253198 -0.115239 16 1 0 -0.370292 -1.670971 0.150844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380774 0.000000 3 C 2.410695 1.382546 0.000000 4 C 3.221585 2.800116 2.132007 0.000000 5 C 2.803162 2.779188 2.798670 1.382487 0.000000 6 C 2.142606 2.804448 3.222351 2.411350 1.380833 7 H 1.073926 2.128335 3.376051 4.105598 3.411969 8 H 2.107099 1.076380 2.108608 3.337393 3.142186 9 H 3.338141 3.139613 3.333285 2.108180 1.076376 10 H 2.418623 3.254168 3.463593 2.705264 2.119598 11 H 2.576014 3.411745 4.105120 3.376292 2.128095 12 H 1.074381 2.119174 2.703549 3.459825 3.250877 13 H 3.375130 2.128740 1.073898 2.569745 3.410260 14 H 2.702676 2.118714 1.074313 2.412921 3.251657 15 H 3.463967 3.253448 2.414433 1.074292 2.118866 16 H 4.106575 3.411116 2.568730 1.073905 2.128675 6 7 8 9 10 6 C 0.000000 7 H 2.576035 0.000000 8 H 3.340637 2.428071 0.000000 9 H 2.106757 3.729399 3.132808 0.000000 10 H 1.074359 2.978927 4.020993 3.048246 0.000000 11 H 1.073943 2.558833 3.729678 2.427084 1.808680 12 H 2.417536 1.808654 3.048208 4.017242 2.190249 13 H 4.107528 4.248294 2.428735 3.726658 4.442125 14 H 3.464800 3.756528 3.047673 4.017180 3.366452 15 H 2.703622 4.440802 4.020966 3.047657 2.554523 16 H 3.375595 4.958715 3.730553 2.428233 3.758283 11 12 13 14 15 11 H 0.000000 12 H 2.979512 0.000000 13 H 4.958056 3.756706 0.000000 14 H 4.441130 2.552218 1.807757 0.000000 15 H 3.757513 3.362300 2.979004 2.191227 0.000000 16 H 4.248118 4.438256 2.555207 2.976582 1.807885 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 -1.069668 1.206126 0.179393 2 6 0 -1.390119 0.001779 -0.415078 3 6 0 -1.067060 -1.204567 0.178048 4 6 0 1.064946 -1.206763 0.178835 5 6 0 1.389067 -0.001449 -0.415670 6 6 0 1.072937 1.204574 0.177853 7 1 0 -1.277502 2.125624 -0.335044 8 1 0 -1.568608 0.002481 -1.476555 9 1 0 1.564197 -0.002167 -1.477703 10 1 0 1.098200 1.277416 1.249442 11 1 0 1.281326 2.122537 -0.339129 12 1 0 -1.092049 1.276735 1.251217 13 1 0 -1.280029 -2.122669 -0.336724 14 1 0 -1.096277 -1.275478 1.249620 15 1 0 1.094950 -1.277105 1.250401 16 1 0 1.275176 -2.125575 -0.335810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392367 3.7615721 2.3833254 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 228.9016002781 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) = -231.602807296 A.U. after 11 cycles Convg = 0.4371D-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 0.001426298 0.000612699 -0.000791473 2 6 -0.000547228 0.000780969 0.000859641 3 6 -0.000712860 -0.000697741 -0.000313316 4 6 0.000588783 0.000295004 -0.000834142 5 6 -0.000285290 0.001047195 0.000750805 6 6 -0.000795970 -0.001510093 0.000398150 7 1 -0.000103652 -0.000191678 0.000152838 8 1 -0.000009491 0.000071764 -0.000060868 9 1 -0.000127693 -0.000039292 0.000005682 10 1 0.000193031 0.000022670 -0.000003892 11 1 0.000221837 0.000114238 -0.000040763 12 1 0.000000485 -0.000130011 0.000131157 13 1 -0.000060419 -0.000263543 0.000087441 14 1 0.000072436 -0.000004335 -0.000172271 15 1 -0.000090877 -0.000122910 -0.000096468 16 1 0.000230610 0.000015064 -0.000072521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510093 RMS 0.000503361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000951102 RMS 0.000239750 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10398 0.00587 0.01399 0.01841 0.01976 Eigenvalues --- 0.02357 0.04079 0.04618 0.05263 0.05609 Eigenvalues --- 0.06269 0.06416 0.06437 0.06611 0.07224 Eigenvalues --- 0.07804 0.07931 0.08202 0.08279 0.08690 Eigenvalues --- 0.09273 0.09827 0.13808 0.14940 0.14962 Eigenvalues --- 0.15935 0.19230 0.24756 0.34416 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34446 Eigenvalues --- 0.34457 0.34595 0.35269 0.38493 0.38817 Eigenvalues --- 0.41002 0.454201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R1 1 0.61384 -0.58463 -0.14092 -0.14053 0.13977 R13 D3 D39 D36 D20 1 0.13934 0.12039 -0.11982 -0.11920 0.11736 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04370 0.13977 -0.00159 -0.10398 2 R2 -0.60919 -0.58463 0.00002 0.00587 3 R3 0.00334 -0.00277 0.00002 0.01399 4 R4 0.00245 -0.00308 0.00003 0.01841 5 R5 -0.04393 -0.14092 0.00003 0.01976 6 R6 -0.00005 0.00926 0.00002 0.02357 7 R7 0.60564 0.61384 -0.00006 0.04079 8 R8 -0.00347 -0.00450 -0.00048 0.04618 9 R9 -0.00257 -0.00324 0.00000 0.05263 10 R10 -0.04435 -0.14053 -0.00033 0.05609 11 R11 -0.00257 -0.00353 0.00000 0.06269 12 R12 -0.00347 -0.00463 -0.00006 0.06416 13 R13 0.04414 0.13934 -0.00001 0.06437 14 R14 -0.00005 0.00719 0.00001 0.06611 15 R15 0.00245 -0.00293 -0.00018 0.07224 16 R16 0.00334 -0.00265 -0.00011 0.07804 17 A1 0.09734 0.09835 -0.00021 0.07931 18 A2 -0.03406 -0.02124 0.00004 0.08202 19 A3 -0.01350 -0.02162 0.00001 0.08279 20 A4 0.02608 -0.00379 -0.00004 0.08690 21 A5 0.00344 -0.00309 -0.00012 0.09273 22 A6 -0.01879 -0.00584 -0.00013 0.09827 23 A7 -0.00006 -0.02538 -0.00038 0.13808 24 A8 -0.00552 0.01301 -0.00002 0.14940 25 A9 0.00538 0.01379 -0.00001 0.14962 26 A10 -0.09596 -0.10037 -0.00008 0.15935 27 A11 0.03466 0.04144 0.00001 0.19230 28 A12 0.01432 0.02443 0.00075 0.24756 29 A13 -0.02648 -0.02113 0.00016 0.34416 30 A14 -0.00486 -0.03495 0.00000 0.34436 31 A15 0.01924 0.01680 -0.00001 0.34436 32 A16 -0.13397 -0.11394 0.00004 0.34437 33 A17 -0.00087 -0.03794 0.00001 0.34440 34 A18 -0.00325 -0.00903 0.00001 0.34440 35 A19 0.01804 0.02512 -0.00001 0.34446 36 A20 0.03451 0.04404 -0.00018 0.34457 37 A21 0.02228 0.01575 0.00000 0.34595 38 A22 -0.00017 -0.02463 -0.00025 0.35269 39 A23 0.00521 0.01202 0.00038 0.38493 40 A24 -0.00524 0.01507 -0.00093 0.38817 41 A25 0.13497 0.10799 -0.00045 0.41002 42 A26 -0.00037 0.00342 -0.00006 0.45420 43 A27 0.00282 -0.01867 0.000001000.00000 44 A28 -0.01712 -0.02345 0.000001000.00000 45 A29 -0.03374 -0.01998 0.000001000.00000 46 A30 -0.02192 -0.00603 0.000001000.00000 47 D1 0.05218 0.06585 0.000001000.00000 48 D2 0.05168 0.05832 0.000001000.00000 49 D3 0.13712 0.12039 0.000001000.00000 50 D4 0.13663 0.11286 0.000001000.00000 51 D5 -0.00535 0.01814 0.000001000.00000 52 D6 -0.00585 0.01061 0.000001000.00000 53 D7 -0.00481 0.00361 0.000001000.00000 54 D8 -0.00891 0.00940 0.000001000.00000 55 D9 0.01333 0.01703 0.000001000.00000 56 D10 -0.01748 -0.01096 0.000001000.00000 57 D11 -0.02159 -0.00516 0.000001000.00000 58 D12 0.00066 0.00247 0.000001000.00000 59 D13 -0.00206 -0.00381 0.000001000.00000 60 D14 -0.00617 0.00198 0.000001000.00000 61 D15 0.01608 0.00962 0.000001000.00000 62 D16 0.05472 0.03269 0.000001000.00000 63 D17 0.13887 0.10999 0.000001000.00000 64 D18 -0.00318 -0.06018 0.000001000.00000 65 D19 0.05298 0.04006 0.000001000.00000 66 D20 0.13714 0.11736 0.000001000.00000 67 D21 -0.00492 -0.05280 0.000001000.00000 68 D22 -0.00464 0.00328 0.000001000.00000 69 D23 -0.00905 -0.00119 0.000001000.00000 70 D24 0.01323 0.00491 0.000001000.00000 71 D25 -0.01712 -0.00119 0.000001000.00000 72 D26 -0.02153 -0.00567 0.000001000.00000 73 D27 0.00075 0.00044 0.000001000.00000 74 D28 -0.00182 0.00517 0.000001000.00000 75 D29 -0.00623 0.00069 0.000001000.00000 76 D30 0.01605 0.00680 0.000001000.00000 77 D31 -0.06478 -0.03785 0.000001000.00000 78 D32 -0.06310 -0.04875 0.000001000.00000 79 D33 0.00979 0.06648 0.000001000.00000 80 D34 0.01147 0.05558 0.000001000.00000 81 D35 -0.14678 -0.10830 0.000001000.00000 82 D36 -0.14510 -0.11920 0.000001000.00000 83 D37 -0.06246 -0.07653 0.000001000.00000 84 D38 0.01187 -0.01583 0.000001000.00000 85 D39 -0.14495 -0.11982 0.000001000.00000 86 D40 -0.06200 -0.06626 0.000001000.00000 87 D41 0.01233 -0.00555 0.000001000.00000 88 D42 -0.14449 -0.10954 0.000001000.00000 RFO step: Lambda0=2.437307416D-05 Lambda=-1.55945553D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205883 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60929 -0.00068 0.00000 0.00103 0.00103 2.61031 R2 4.04894 0.00095 0.00000 -0.00558 -0.00558 4.04336 R3 2.02943 0.00001 0.00000 -0.00001 -0.00001 2.02941 R4 2.03029 -0.00013 0.00000 -0.00043 -0.00043 2.02985 R5 2.61263 0.00083 0.00000 -0.00051 -0.00050 2.61213 R6 2.03406 -0.00006 0.00000 0.00011 0.00011 2.03417 R7 4.02891 -0.00076 0.00000 0.01081 0.01081 4.03972 R8 2.02937 0.00010 0.00000 0.00018 0.00018 2.02956 R9 2.03016 0.00005 0.00000 0.00007 0.00007 2.03023 R10 2.61252 0.00078 0.00000 -0.00062 -0.00062 2.61190 R11 2.03012 0.00007 0.00000 0.00011 0.00011 2.03023 R12 2.02939 0.00008 0.00000 0.00014 0.00014 2.02953 R13 2.60940 -0.00076 0.00000 0.00087 0.00087 2.61027 R14 2.03406 -0.00005 0.00000 0.00010 0.00010 2.03415 R15 2.03024 -0.00012 0.00000 -0.00040 -0.00040 2.02984 R16 2.02946 0.00000 0.00000 -0.00005 -0.00005 2.02941 A1 1.80404 -0.00025 0.00000 0.00049 0.00049 1.80454 A2 2.08938 0.00008 0.00000 0.00014 0.00014 2.08952 A3 2.07373 0.00006 0.00000 0.00024 0.00024 2.07397 A4 1.76583 -0.00002 0.00000 -0.00055 -0.00055 1.76528 A5 1.59239 -0.00002 0.00000 -0.00128 -0.00128 1.59111 A6 2.00158 0.00000 0.00000 0.00027 0.00027 2.00185 A7 2.12014 0.00047 0.00000 0.00140 0.00140 2.12154 A8 2.05160 -0.00024 0.00000 -0.00055 -0.00055 2.05105 A9 2.05148 -0.00023 0.00000 -0.00089 -0.00089 2.05059 A10 1.80773 -0.00003 0.00000 -0.00245 -0.00245 1.80528 A11 2.08746 0.00002 0.00000 0.00018 0.00016 2.08762 A12 2.07049 0.00007 0.00000 0.00249 0.00249 2.07297 A13 1.76972 -0.00017 0.00000 -0.00412 -0.00412 1.76559 A14 1.59756 0.00010 0.00000 0.00037 0.00037 1.59793 A15 2.00017 -0.00003 0.00000 0.00071 0.00071 2.00088 A16 1.80636 0.00003 0.00000 -0.00203 -0.00203 1.80433 A17 1.59916 0.00004 0.00000 -0.00031 -0.00031 1.59885 A18 1.76855 -0.00014 0.00000 -0.00321 -0.00321 1.76534 A19 2.07085 0.00008 0.00000 0.00215 0.00214 2.07299 A20 2.08743 -0.00001 0.00000 0.00031 0.00030 2.08773 A21 2.00041 -0.00003 0.00000 0.00053 0.00052 2.00094 A22 2.12112 0.00042 0.00000 0.00095 0.00095 2.12206 A23 2.05089 -0.00021 0.00000 -0.00059 -0.00059 2.05030 A24 2.05097 -0.00021 0.00000 -0.00022 -0.00022 2.05075 A25 1.80275 -0.00015 0.00000 0.00120 0.00120 1.80396 A26 1.59355 -0.00009 0.00000 -0.00135 -0.00135 1.59220 A27 1.76580 -0.00003 0.00000 -0.00090 -0.00090 1.76490 A28 2.07437 0.00007 0.00000 -0.00014 -0.00014 2.07422 A29 2.08887 0.00005 0.00000 0.00033 0.00033 2.08921 A30 2.00163 0.00002 0.00000 0.00028 0.00028 2.00191 D1 1.12914 -0.00007 0.00000 0.00135 0.00135 1.13049 D2 -1.63834 -0.00003 0.00000 0.00168 0.00168 -1.63665 D3 3.07349 -0.00024 0.00000 0.00108 0.00108 3.07457 D4 0.30602 -0.00019 0.00000 0.00141 0.00141 0.30743 D5 -0.59833 0.00008 0.00000 0.00250 0.00250 -0.59582 D6 2.91739 0.00012 0.00000 0.00283 0.00283 2.92022 D7 -0.00134 0.00002 0.00000 0.00097 0.00097 -0.00037 D8 -2.09728 -0.00001 0.00000 0.00131 0.00131 -2.09597 D9 2.17028 0.00000 0.00000 0.00144 0.00144 2.17172 D10 -2.17405 0.00003 0.00000 0.00085 0.00085 -2.17320 D11 2.01319 0.00001 0.00000 0.00119 0.00119 2.01438 D12 -0.00243 0.00001 0.00000 0.00132 0.00132 -0.00111 D13 2.09382 0.00003 0.00000 0.00093 0.00093 2.09475 D14 -0.00212 0.00001 0.00000 0.00127 0.00127 -0.00085 D15 -2.01774 0.00002 0.00000 0.00140 0.00140 -2.01634 D16 -1.12976 -0.00004 0.00000 -0.00072 -0.00072 -1.13048 D17 -3.08064 0.00019 0.00000 0.00607 0.00607 -3.07456 D18 0.60496 0.00009 0.00000 -0.00090 -0.00091 0.60405 D19 1.63774 -0.00008 0.00000 -0.00098 -0.00098 1.63676 D20 -0.31314 0.00014 0.00000 0.00582 0.00582 -0.30733 D21 -2.91073 0.00004 0.00000 -0.00116 -0.00116 -2.91190 D22 -0.00120 -0.00001 0.00000 0.00080 0.00079 -0.00041 D23 2.09331 0.00009 0.00000 0.00260 0.00259 2.09590 D24 -2.17386 0.00005 0.00000 0.00266 0.00265 -2.17120 D25 2.17255 -0.00007 0.00000 -0.00179 -0.00179 2.17076 D26 -2.01612 0.00003 0.00000 0.00001 0.00001 -2.01611 D27 -0.00010 -0.00001 0.00000 0.00007 0.00007 -0.00003 D28 -2.09509 -0.00010 0.00000 -0.00149 -0.00149 -2.09658 D29 -0.00058 0.00000 0.00000 0.00031 0.00031 -0.00028 D30 2.01544 -0.00004 0.00000 0.00037 0.00037 2.01580 D31 1.13252 -0.00002 0.00000 -0.00067 -0.00067 1.13184 D32 -1.63408 0.00003 0.00000 -0.00103 -0.00103 -1.63512 D33 -0.60341 -0.00011 0.00000 0.00018 0.00019 -0.60322 D34 2.91318 -0.00006 0.00000 -0.00017 -0.00017 2.91301 D35 3.08096 -0.00017 0.00000 -0.00597 -0.00597 3.07499 D36 0.31436 -0.00013 0.00000 -0.00632 -0.00633 0.30803 D37 -1.12944 0.00011 0.00000 -0.00182 -0.00182 -1.13126 D38 0.59883 -0.00006 0.00000 -0.00276 -0.00275 0.59607 D39 -3.07260 0.00023 0.00000 -0.00171 -0.00171 -3.07431 D40 1.63714 0.00006 0.00000 -0.00154 -0.00154 1.63560 D41 -2.91777 -0.00011 0.00000 -0.00247 -0.00247 -2.92025 D42 -0.30602 0.00018 0.00000 -0.00142 -0.00142 -0.30744 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.006427 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy= 4.401698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462890 2.099966 1.547474 2 6 0 1.270875 1.241699 0.827352 3 6 0 0.803492 0.574414 -0.289331 4 6 0 -0.709269 -0.714030 0.498930 5 6 0 -0.695095 -0.433420 1.852231 6 6 0 -1.050763 0.810150 2.337003 7 1 0 0.836633 2.555306 2.445405 8 1 0 2.130961 0.831139 1.327762 9 1 0 -0.083340 -1.056074 2.482117 10 1 0 -1.819241 1.363562 1.830081 11 1 0 -0.969576 1.014673 3.388134 12 1 0 -0.273825 2.679857 1.023280 13 1 0 1.438645 -0.132492 -0.789659 14 1 0 0.092759 1.067395 -0.926560 15 1 0 -1.461994 -0.256599 -0.116204 16 1 0 -0.368149 -1.671394 0.151770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381318 0.000000 3 C 2.411881 1.382279 0.000000 4 C 3.223658 2.802447 2.137730 0.000000 5 C 2.802116 2.778748 2.801389 1.382160 0.000000 6 C 2.139656 2.802728 3.223579 2.412105 1.381293 7 H 1.073918 2.128903 3.376953 4.106962 3.410357 8 H 2.107286 1.076437 2.107859 3.337876 3.140186 9 H 3.336542 3.138775 3.335549 2.107560 1.076428 10 H 2.414597 3.251020 3.463147 2.705621 2.119750 11 H 2.572518 3.410098 4.106257 3.376933 2.128688 12 H 1.074151 2.119619 2.704894 3.461651 3.249173 13 H 3.376116 2.128679 1.073995 2.571417 3.409251 14 H 2.706296 2.120034 1.074351 2.418418 3.254971 15 H 3.467910 3.256343 2.419294 1.074350 2.119938 16 H 4.106309 3.410121 2.571181 1.073979 2.128624 6 7 8 9 10 6 C 0.000000 7 H 2.572855 0.000000 8 H 3.338019 2.428407 0.000000 9 H 2.107073 3.726897 3.130054 0.000000 10 H 1.074147 2.975323 4.017448 3.048465 0.000000 11 H 1.073918 2.554345 3.727217 2.427813 1.808642 12 H 2.413567 1.808610 3.048518 4.015180 2.184461 13 H 4.106305 4.248802 2.427212 3.724777 4.440162 14 H 3.467659 3.759970 3.048286 4.019851 3.367866 15 H 2.706527 4.444361 4.022131 3.048133 2.557454 16 H 3.376280 4.957546 3.727087 2.426984 3.759435 11 12 13 14 15 11 H 0.000000 12 H 2.974801 0.000000 13 H 4.956761 3.758805 0.000000 14 H 4.443863 2.556618 1.808281 0.000000 15 H 3.760186 3.366444 2.980378 2.197019 0.000000 16 H 4.248614 4.438673 2.553236 2.979295 1.808301 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 -1.070215 1.205373 0.178898 2 6 0 -1.389735 -0.000209 -0.414834 3 6 0 -1.068138 -1.206506 0.178561 4 6 0 1.069592 -1.205684 0.178672 5 6 0 1.389013 0.000789 -0.415261 6 6 0 1.069440 1.206421 0.178284 7 1 0 -1.278360 2.124330 -0.336362 8 1 0 -1.566346 -0.000263 -1.476683 9 1 0 1.563707 0.000559 -1.477419 10 1 0 1.092697 1.278802 1.249737 11 1 0 1.275984 2.125076 -0.338158 12 1 0 -1.091763 1.276825 1.250454 13 1 0 -1.275649 -2.124470 -0.338882 14 1 0 -1.097314 -1.279786 1.250013 15 1 0 1.099705 -1.278643 1.250119 16 1 0 1.277587 -2.123538 -0.338737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361083 3.7607882 2.3820837 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 228.8624592595 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) = -231.602798378 A.U. after 10 cycles Convg = 0.7087D-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 0.000661455 0.000077244 -0.000352853 2 6 -0.000472376 0.000287324 0.000064882 3 6 -0.000105425 -0.000241193 0.000140278 4 6 0.000319952 0.000127887 -0.000085040 5 6 -0.000237578 0.000461228 0.000029425 6 6 -0.000190719 -0.000737543 0.000166780 7 1 -0.000011088 -0.000127105 0.000065863 8 1 -0.000019483 0.000125969 -0.000065929 9 1 -0.000150739 0.000002672 0.000015683 10 1 -0.000172855 -0.000110009 0.000083502 11 1 0.000119115 0.000011277 -0.000011807 12 1 0.000167975 0.000185290 -0.000082823 13 1 -0.000045257 -0.000058971 0.000052880 14 1 -0.000042658 -0.000081245 0.000035095 15 1 0.000095976 0.000038864 -0.000049387 16 1 0.000083708 0.000038312 -0.000006548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737543 RMS 0.000214460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000641141 RMS 0.000130950 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06414 0.00463 0.01381 0.01800 0.01940 Eigenvalues --- 0.02318 0.03073 0.04108 0.05263 0.05436 Eigenvalues --- 0.06273 0.06428 0.06601 0.07000 0.07278 Eigenvalues --- 0.07819 0.07931 0.08280 0.08541 0.08685 Eigenvalues --- 0.09282 0.09833 0.13636 0.14943 0.14965 Eigenvalues --- 0.15920 0.19234 0.24415 0.34413 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34447 Eigenvalues --- 0.34477 0.34595 0.35249 0.38501 0.38643 Eigenvalues --- 0.40971 0.458241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D3 1 0.59699 -0.56552 -0.15197 -0.14646 0.12192 D33 R13 R1 D34 D39 1 0.12101 0.12012 0.11965 0.11364 -0.11279 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04378 0.11965 -0.00072 -0.06414 2 R2 -0.60775 -0.56552 0.00006 0.00463 3 R3 0.00340 -0.00299 -0.00003 0.01381 4 R4 0.00250 0.00024 0.00002 0.01800 5 R5 -0.04383 -0.15197 0.00005 0.01940 6 R6 -0.00001 0.00398 -0.00007 0.02318 7 R7 0.60716 0.59699 -0.00020 0.03073 8 R8 -0.00342 -0.00682 0.00001 0.04108 9 R9 -0.00252 -0.00719 0.00000 0.05263 10 R10 -0.04426 -0.14646 0.00019 0.05436 11 R11 -0.00252 -0.00699 -0.00001 0.06273 12 R12 -0.00342 -0.00625 0.00000 0.06428 13 R13 0.04424 0.12012 -0.00001 0.06601 14 R14 -0.00001 0.00273 -0.00036 0.07000 15 R15 0.00250 0.00053 -0.00008 0.07278 16 R16 0.00340 -0.00258 -0.00001 0.07819 17 A1 0.09675 0.09598 -0.00010 0.07931 18 A2 -0.03397 -0.02723 0.00001 0.08280 19 A3 -0.01347 -0.03643 -0.00036 0.08541 20 A4 0.02622 0.00421 -0.00002 0.08685 21 A5 0.00390 0.04755 -0.00002 0.09282 22 A6 -0.01872 -0.01257 -0.00007 0.09833 23 A7 0.00000 -0.00980 -0.00022 0.13636 24 A8 -0.00545 0.00354 0.00002 0.14943 25 A9 0.00542 0.00931 -0.00001 0.14965 26 A10 -0.09654 -0.09857 -0.00008 0.15920 27 A11 0.03415 0.05996 -0.00003 0.19234 28 A12 0.01410 0.01726 0.00042 0.24415 29 A13 -0.02644 -0.01246 -0.00002 0.34413 30 A14 -0.00413 -0.08356 0.00000 0.34436 31 A15 0.01903 0.02223 0.00000 0.34436 32 A16 -0.13439 -0.10974 -0.00002 0.34438 33 A17 -0.00022 -0.08775 0.00000 0.34440 34 A18 -0.00320 -0.00654 0.00000 0.34440 35 A19 0.01779 0.02422 -0.00002 0.34447 36 A20 0.03397 0.05684 0.00005 0.34477 37 A21 0.02210 0.02364 0.00000 0.34595 38 A22 0.00000 -0.01047 -0.00012 0.35249 39 A23 0.00519 0.00717 0.00002 0.38501 40 A24 -0.00522 0.00532 -0.00020 0.38643 41 A25 0.13454 0.10428 -0.00009 0.40971 42 A26 0.00001 0.04491 -0.00057 0.45824 43 A27 0.00296 -0.00640 0.000001000.00000 44 A28 -0.01705 -0.03235 0.000001000.00000 45 A29 -0.03375 -0.02887 0.000001000.00000 46 A30 -0.02188 -0.01257 0.000001000.00000 47 D1 0.05319 0.06192 0.000001000.00000 48 D2 0.05217 0.05067 0.000001000.00000 49 D3 0.13795 0.12192 0.000001000.00000 50 D4 0.13694 0.11067 0.000001000.00000 51 D5 -0.00456 -0.03968 0.000001000.00000 52 D6 -0.00557 -0.05093 0.000001000.00000 53 D7 -0.00475 -0.00464 0.000001000.00000 54 D8 -0.00884 -0.00077 0.000001000.00000 55 D9 0.01325 0.00264 0.000001000.00000 56 D10 -0.01732 -0.01502 0.000001000.00000 57 D11 -0.02141 -0.01115 0.000001000.00000 58 D12 0.00068 -0.00773 0.000001000.00000 59 D13 -0.00206 -0.01344 0.000001000.00000 60 D14 -0.00615 -0.00957 0.000001000.00000 61 D15 0.01595 -0.00616 0.000001000.00000 62 D16 0.05361 0.04315 0.000001000.00000 63 D17 0.13815 0.09934 0.000001000.00000 64 D18 -0.00415 -0.10916 0.000001000.00000 65 D19 0.05240 0.05322 0.000001000.00000 66 D20 0.13695 0.10941 0.000001000.00000 67 D21 -0.00536 -0.09909 0.000001000.00000 68 D22 -0.00470 -0.00554 0.000001000.00000 69 D23 -0.00913 -0.02456 0.000001000.00000 70 D24 0.01312 -0.02144 0.000001000.00000 71 D25 -0.01709 0.01568 0.000001000.00000 72 D26 -0.02152 -0.00334 0.000001000.00000 73 D27 0.00073 -0.00022 0.000001000.00000 74 D28 -0.00178 0.01760 0.000001000.00000 75 D29 -0.00621 -0.00141 0.000001000.00000 76 D30 0.01603 0.00171 0.000001000.00000 77 D31 -0.06373 -0.04062 0.000001000.00000 78 D32 -0.06258 -0.04799 0.000001000.00000 79 D33 0.01072 0.12101 0.000001000.00000 80 D34 0.01188 0.11364 0.000001000.00000 81 D35 -0.14600 -0.09881 0.000001000.00000 82 D36 -0.14485 -0.10618 0.000001000.00000 83 D37 -0.06336 -0.06104 0.000001000.00000 84 D38 0.01112 0.04376 0.000001000.00000 85 D39 -0.14580 -0.11279 0.000001000.00000 86 D40 -0.06239 -0.05329 0.000001000.00000 87 D41 0.01210 0.05151 0.000001000.00000 88 D42 -0.14483 -0.10504 0.000001000.00000 RFO step: Lambda0=7.984640362D-06 Lambda=-8.81868474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00187922 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00045 0.00000 0.00037 0.00037 2.61068 R2 4.04336 0.00064 0.00000 -0.00159 -0.00159 4.04177 R3 2.02941 0.00000 0.00000 -0.00002 -0.00002 2.02939 R4 2.02985 0.00003 0.00000 0.00011 0.00011 2.02996 R5 2.61213 -0.00004 0.00000 -0.00180 -0.00180 2.61033 R6 2.03417 -0.00009 0.00000 -0.00008 -0.00008 2.03409 R7 4.03972 -0.00039 0.00000 0.00777 0.00777 4.04750 R8 2.02956 -0.00001 0.00000 -0.00012 -0.00012 2.02944 R9 2.03023 -0.00003 0.00000 -0.00018 -0.00018 2.03005 R10 2.61190 0.00002 0.00000 -0.00142 -0.00142 2.61048 R11 2.03023 -0.00002 0.00000 -0.00015 -0.00015 2.03008 R12 2.02953 -0.00001 0.00000 -0.00009 -0.00009 2.02943 R13 2.61027 -0.00045 0.00000 0.00036 0.00036 2.61063 R14 2.03415 -0.00008 0.00000 -0.00007 -0.00007 2.03408 R15 2.02984 0.00003 0.00000 0.00013 0.00013 2.02997 R16 2.02941 0.00000 0.00000 -0.00001 -0.00001 2.02940 A1 1.80454 -0.00013 0.00000 0.00032 0.00032 1.80486 A2 2.08952 0.00001 0.00000 -0.00115 -0.00115 2.08838 A3 2.07397 -0.00003 0.00000 -0.00023 -0.00023 2.07374 A4 1.76528 0.00002 0.00000 0.00002 0.00003 1.76531 A5 1.59111 0.00017 0.00000 0.00293 0.00293 1.59404 A6 2.00185 0.00000 0.00000 -0.00019 -0.00019 2.00166 A7 2.12154 0.00028 0.00000 0.00101 0.00101 2.12255 A8 2.05105 -0.00014 0.00000 -0.00047 -0.00047 2.05058 A9 2.05059 -0.00014 0.00000 -0.00054 -0.00054 2.05005 A10 1.80528 0.00001 0.00000 -0.00163 -0.00163 1.80365 A11 2.08762 0.00001 0.00000 0.00033 0.00032 2.08794 A12 2.07297 0.00004 0.00000 0.00205 0.00204 2.07502 A13 1.76559 -0.00006 0.00000 -0.00338 -0.00338 1.76221 A14 1.59793 -0.00005 0.00000 -0.00199 -0.00198 1.59595 A15 2.00088 0.00001 0.00000 0.00130 0.00129 2.00217 A16 1.80433 0.00006 0.00000 -0.00085 -0.00085 1.80348 A17 1.59885 -0.00009 0.00000 -0.00282 -0.00282 1.59604 A18 1.76534 -0.00007 0.00000 -0.00278 -0.00278 1.76256 A19 2.07299 0.00005 0.00000 0.00192 0.00192 2.07491 A20 2.08773 -0.00002 0.00000 0.00029 0.00028 2.08802 A21 2.00094 0.00001 0.00000 0.00113 0.00112 2.00206 A22 2.12206 0.00024 0.00000 0.00049 0.00049 2.12255 A23 2.05030 -0.00012 0.00000 -0.00008 -0.00008 2.05022 A24 2.05075 -0.00012 0.00000 -0.00020 -0.00020 2.05056 A25 1.80396 -0.00012 0.00000 0.00053 0.00053 1.80449 A26 1.59220 0.00011 0.00000 0.00261 0.00261 1.59480 A27 1.76490 0.00005 0.00000 -0.00010 -0.00009 1.76480 A28 2.07422 -0.00001 0.00000 -0.00082 -0.00082 2.07340 A29 2.08921 0.00000 0.00000 -0.00045 -0.00045 2.08875 A30 2.00191 0.00000 0.00000 -0.00023 -0.00023 2.00168 D1 1.13049 -0.00006 0.00000 0.00013 0.00013 1.13062 D2 -1.63665 -0.00004 0.00000 0.00028 0.00028 -1.63637 D3 3.07457 -0.00013 0.00000 -0.00016 -0.00016 3.07441 D4 0.30743 -0.00010 0.00000 -0.00001 -0.00001 0.30742 D5 -0.59582 -0.00017 0.00000 -0.00346 -0.00346 -0.59928 D6 2.92022 -0.00015 0.00000 -0.00331 -0.00331 2.91691 D7 -0.00037 0.00001 0.00000 0.00226 0.00226 0.00190 D8 -2.09597 0.00001 0.00000 0.00228 0.00228 -2.09369 D9 2.17172 -0.00002 0.00000 0.00194 0.00194 2.17366 D10 -2.17320 0.00004 0.00000 0.00339 0.00339 -2.16981 D11 2.01438 0.00004 0.00000 0.00341 0.00341 2.01779 D12 -0.00111 0.00001 0.00000 0.00306 0.00306 0.00195 D13 2.09475 0.00000 0.00000 0.00292 0.00292 2.09767 D14 -0.00085 0.00000 0.00000 0.00293 0.00293 0.00209 D15 -2.01634 -0.00003 0.00000 0.00259 0.00259 -2.01375 D16 -1.13048 0.00000 0.00000 -0.00130 -0.00130 -1.13177 D17 -3.07456 0.00006 0.00000 0.00391 0.00391 -3.07065 D18 0.60405 -0.00004 0.00000 -0.00395 -0.00395 0.60010 D19 1.63676 -0.00003 0.00000 -0.00143 -0.00143 1.63533 D20 -0.30733 0.00004 0.00000 0.00377 0.00378 -0.30355 D21 -2.91190 -0.00007 0.00000 -0.00408 -0.00409 -2.91598 D22 -0.00041 -0.00001 0.00000 0.00207 0.00207 0.00167 D23 2.09590 0.00003 0.00000 0.00311 0.00311 2.09901 D24 -2.17120 0.00001 0.00000 0.00327 0.00326 -2.16794 D25 2.17076 -0.00002 0.00000 0.00034 0.00034 2.17111 D26 -2.01611 0.00002 0.00000 0.00138 0.00138 -2.01474 D27 -0.00003 0.00000 0.00000 0.00153 0.00154 0.00150 D28 -2.09658 -0.00004 0.00000 0.00079 0.00079 -2.09579 D29 -0.00028 0.00000 0.00000 0.00183 0.00183 0.00155 D30 2.01580 -0.00001 0.00000 0.00199 0.00199 2.01779 D31 1.13184 -0.00002 0.00000 -0.00127 -0.00127 1.13057 D32 -1.63512 0.00001 0.00000 -0.00186 -0.00186 -1.63698 D33 -0.60322 0.00003 0.00000 0.00195 0.00195 -0.60127 D34 2.91301 0.00007 0.00000 0.00135 0.00136 2.91436 D35 3.07499 -0.00007 0.00000 -0.00519 -0.00519 3.06980 D36 0.30803 -0.00003 0.00000 -0.00578 -0.00578 0.30225 D37 -1.13126 0.00012 0.00000 -0.00158 -0.00158 -1.13284 D38 0.59607 0.00017 0.00000 0.00156 0.00156 0.59764 D39 -3.07431 0.00014 0.00000 -0.00162 -0.00162 -3.07592 D40 1.63560 0.00008 0.00000 -0.00096 -0.00096 1.63464 D41 -2.92025 0.00013 0.00000 0.00218 0.00218 -2.91807 D42 -0.30744 0.00010 0.00000 -0.00100 -0.00100 -0.30844 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.006799 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-4.186354D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463085 2.099802 1.548252 2 6 0 1.270363 1.241961 0.826457 3 6 0 0.803795 0.576740 -0.290622 4 6 0 -0.710126 -0.715638 0.500138 5 6 0 -0.695526 -0.433310 1.852309 6 6 0 -1.050981 0.810885 2.336176 7 1 0 0.838384 2.552661 2.446775 8 1 0 2.129987 0.830055 1.326465 9 1 0 -0.083998 -1.055464 2.482845 10 1 0 -1.820835 1.362608 1.829358 11 1 0 -0.970545 1.015430 3.387354 12 1 0 -0.271064 2.683455 1.024512 13 1 0 1.437503 -0.132311 -0.789610 14 1 0 0.090762 1.067503 -0.926829 15 1 0 -1.461109 -0.258638 -0.117301 16 1 0 -0.364691 -1.671589 0.153504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381512 0.000000 3 C 2.411899 1.381329 0.000000 4 C 3.225161 2.803749 2.141844 0.000000 5 C 2.802050 2.779141 2.803626 1.381409 0.000000 6 C 2.138814 2.802448 3.224141 2.411948 1.381484 7 H 1.073906 2.128372 3.376211 4.107195 3.409148 8 H 2.107133 1.076396 2.106638 3.337398 3.139447 9 H 3.335935 3.139438 3.338321 2.106810 1.076391 10 H 2.416354 3.252056 3.464186 2.705477 2.119474 11 H 2.571664 3.410451 4.107096 3.376453 2.128579 12 H 1.074211 2.119700 2.706132 3.467215 3.252636 13 H 3.376005 2.127964 1.073931 2.572164 3.408834 14 H 2.707451 2.120355 1.074255 2.420174 3.254888 15 H 3.469701 3.256288 2.420266 1.074270 2.120375 16 H 4.105353 3.408085 2.572468 1.073929 2.128080 6 7 8 9 10 6 C 0.000000 7 H 2.572103 0.000000 8 H 3.337430 2.427077 0.000000 9 H 2.107090 3.724332 3.129557 0.000000 10 H 1.074215 2.978066 4.018147 3.048068 0.000000 11 H 1.073911 2.553427 3.727590 2.427490 1.808557 12 H 2.415626 1.808539 3.048166 4.017617 2.189567 13 H 4.105205 4.247611 2.425583 3.725069 4.439655 14 H 3.466501 3.761095 3.048303 4.020374 3.367173 15 H 2.707699 4.445847 4.020657 3.048299 2.558773 16 H 3.376053 4.954873 3.722564 2.425743 3.759680 11 12 13 14 15 11 H 0.000000 12 H 2.975668 0.000000 13 H 4.956111 3.760157 0.000000 14 H 4.443114 2.559288 1.808893 0.000000 15 H 3.761185 3.372811 2.978240 2.195971 0.000000 16 H 4.247932 4.442278 2.550833 2.979460 1.808839 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 -1.070837 1.205023 0.177703 2 6 0 -1.389707 -0.001686 -0.414540 3 6 0 -1.069405 -1.206875 0.179595 4 6 0 1.072438 -1.204965 0.177891 5 6 0 1.389432 0.001899 -0.414800 6 6 0 1.067976 1.206978 0.179295 7 1 0 -1.278862 2.122498 -0.340216 8 1 0 -1.565017 -0.002951 -1.476563 9 1 0 1.564535 0.002639 -1.476853 10 1 0 1.092898 1.278579 1.250831 11 1 0 1.274560 2.125937 -0.336577 12 1 0 -1.096668 1.278812 1.249065 13 1 0 -1.273309 -2.125109 -0.338669 14 1 0 -1.095503 -1.280475 1.251007 15 1 0 1.100468 -1.280183 1.249158 16 1 0 1.277519 -2.121990 -0.342040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364323 3.7582779 2.3810279 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 228.8453501220 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) = -231.602800511 A.U. after 10 cycles Convg = 0.4474D-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 -0.000224710 0.000039769 0.000237482 2 6 -0.000191149 -0.000225940 -0.000337661 3 6 0.000344170 -0.000023843 0.000112601 4 6 0.000068569 -0.000183795 0.000308232 5 6 -0.000024254 -0.000105034 -0.000453402 6 6 0.000106798 0.000273757 0.000077668 7 1 -0.000023588 -0.000036591 0.000058313 8 1 0.000022265 0.000109166 -0.000041835 9 1 -0.000096644 -0.000005014 0.000018728 10 1 -0.000138056 -0.000039614 0.000091390 11 1 0.000080054 0.000015633 0.000006246 12 1 0.000099242 0.000140445 -0.000040465 13 1 -0.000013980 0.000033802 -0.000066295 14 1 -0.000038739 -0.000041449 0.000055975 15 1 0.000096570 0.000066135 -0.000007120 16 1 -0.000066549 -0.000017428 -0.000019856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453402 RMS 0.000145191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000277322 RMS 0.000079770 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07978 0.00631 0.01393 0.01684 0.01973 Eigenvalues --- 0.02272 0.03855 0.04239 0.05265 0.05365 Eigenvalues --- 0.06275 0.06423 0.06597 0.06864 0.07300 Eigenvalues --- 0.07833 0.07949 0.08279 0.08451 0.08680 Eigenvalues --- 0.09295 0.09834 0.13552 0.14945 0.14969 Eigenvalues --- 0.15907 0.19234 0.24141 0.34410 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34448 Eigenvalues --- 0.34483 0.34595 0.35238 0.38521 0.38815 Eigenvalues --- 0.41005 0.458351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57545 -0.57116 0.15671 0.15372 -0.13808 R13 D36 D20 D35 D33 1 -0.13618 0.11878 -0.11464 0.11110 -0.10776 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04385 -0.13808 -0.00032 -0.07978 2 R2 -0.60683 0.57545 0.00005 0.00631 3 R3 0.00343 0.00026 -0.00001 0.01393 4 R4 0.00253 -0.00305 -0.00007 0.01684 5 R5 -0.04374 0.15671 0.00000 0.01973 6 R6 0.00002 -0.00169 -0.00004 0.02272 7 R7 0.60810 -0.57116 0.00005 0.03855 8 R8 -0.00338 0.00611 -0.00007 0.04239 9 R9 -0.00249 0.00859 0.00000 0.05265 10 R10 -0.04422 0.15372 0.00020 0.05365 11 R11 -0.00249 0.00907 -0.00002 0.06275 12 R12 -0.00338 0.00554 0.00001 0.06423 13 R13 0.04428 -0.13618 0.00001 0.06597 14 R14 0.00002 -0.00050 0.00007 0.06864 15 R15 0.00253 -0.00394 0.00001 0.07300 16 R16 0.00343 0.00069 0.00001 0.07833 17 A1 0.09643 -0.09172 -0.00003 0.07949 18 A2 -0.03399 0.03358 0.00001 0.08279 19 A3 -0.01380 0.03239 -0.00005 0.08451 20 A4 0.02639 -0.00084 -0.00001 0.08680 21 A5 0.00420 -0.06958 -0.00003 0.09295 22 A6 -0.01885 0.01731 -0.00007 0.09834 23 A7 -0.00005 -0.01772 -0.00013 0.13552 24 A8 -0.00536 0.01162 -0.00001 0.14945 25 A9 0.00549 0.00253 0.00000 0.14969 26 A10 -0.09692 0.10071 -0.00004 0.15907 27 A11 0.03374 -0.06061 -0.00002 0.19234 28 A12 0.01372 -0.01959 0.00041 0.24141 29 A13 -0.02640 0.01296 -0.00003 0.34410 30 A14 -0.00363 0.08468 0.00000 0.34436 31 A15 0.01879 -0.01974 0.00000 0.34436 32 A16 -0.13467 0.10316 -0.00001 0.34438 33 A17 0.00022 0.09635 0.00000 0.34440 34 A18 -0.00311 0.00388 -0.00001 0.34440 35 A19 0.01740 -0.02821 0.00005 0.34448 36 A20 0.03349 -0.05314 0.00004 0.34483 37 A21 0.02191 -0.02150 0.00000 0.34595 38 A22 0.00017 -0.01299 -0.00008 0.35238 39 A23 0.00515 0.00377 -0.00010 0.38521 40 A24 -0.00525 0.00617 0.00038 0.38815 41 A25 0.13430 -0.10264 0.00017 0.41005 42 A26 0.00027 -0.06395 0.00000 0.45835 43 A27 0.00314 0.00965 0.000001000.00000 44 A28 -0.01733 0.03187 0.000001000.00000 45 A29 -0.03389 0.03227 0.000001000.00000 46 A30 -0.02197 0.01684 0.000001000.00000 47 D1 0.05385 -0.04458 0.000001000.00000 48 D2 0.05250 -0.03470 0.000001000.00000 49 D3 0.13843 -0.09418 0.000001000.00000 50 D4 0.13708 -0.08430 0.000001000.00000 51 D5 -0.00401 0.08201 0.000001000.00000 52 D6 -0.00536 0.09189 0.000001000.00000 53 D7 -0.00465 -0.00692 0.000001000.00000 54 D8 -0.00892 -0.00463 0.000001000.00000 55 D9 0.01318 -0.00842 0.000001000.00000 56 D10 -0.01712 -0.00673 0.000001000.00000 57 D11 -0.02139 -0.00444 0.000001000.00000 58 D12 0.00072 -0.00823 0.000001000.00000 59 D13 -0.00190 -0.00843 0.000001000.00000 60 D14 -0.00617 -0.00614 0.000001000.00000 61 D15 0.01594 -0.00994 0.000001000.00000 62 D16 0.05291 -0.04860 0.000001000.00000 63 D17 0.13772 -0.10662 0.000001000.00000 64 D18 -0.00480 0.10580 0.000001000.00000 65 D19 0.05204 -0.05662 0.000001000.00000 66 D20 0.13685 -0.11464 0.000001000.00000 67 D21 -0.00567 0.09778 0.000001000.00000 68 D22 -0.00481 -0.00380 0.000001000.00000 69 D23 -0.00912 0.01188 0.000001000.00000 70 D24 0.01303 0.01218 0.000001000.00000 71 D25 -0.01714 -0.02522 0.000001000.00000 72 D26 -0.02144 -0.00954 0.000001000.00000 73 D27 0.00071 -0.00923 0.000001000.00000 74 D28 -0.00187 -0.02470 0.000001000.00000 75 D29 -0.00617 -0.00902 0.000001000.00000 76 D30 0.01597 -0.00871 0.000001000.00000 77 D31 -0.06311 0.05910 0.000001000.00000 78 D32 -0.06227 0.06678 0.000001000.00000 79 D33 0.01134 -0.10776 0.000001000.00000 80 D34 0.01218 -0.10008 0.000001000.00000 81 D35 -0.14556 0.11110 0.000001000.00000 82 D36 -0.14472 0.11878 0.000001000.00000 83 D37 -0.06391 0.04909 0.000001000.00000 84 D38 0.01062 -0.07745 0.000001000.00000 85 D39 -0.14627 0.09396 0.000001000.00000 86 D40 -0.06263 0.04091 0.000001000.00000 87 D41 0.01190 -0.08563 0.000001000.00000 88 D42 -0.14499 0.08578 0.000001000.00000 RFO step: Lambda0=1.266194171D-06 Lambda=-3.13678635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118248 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61068 0.00028 0.00000 0.00016 0.00016 2.61084 R2 4.04177 -0.00011 0.00000 0.00084 0.00084 4.04261 R3 2.02939 0.00003 0.00000 0.00012 0.00012 2.02951 R4 2.02996 0.00003 0.00000 0.00010 0.00010 2.03006 R5 2.61033 -0.00016 0.00000 0.00062 0.00062 2.61095 R6 2.03409 -0.00004 0.00000 -0.00009 -0.00009 2.03400 R7 4.04750 0.00010 0.00000 -0.00464 -0.00464 4.04286 R8 2.02944 0.00000 0.00000 0.00007 0.00007 2.02951 R9 2.03005 -0.00003 0.00000 0.00000 0.00000 2.03005 R10 2.61048 -0.00021 0.00000 0.00052 0.00052 2.61100 R11 2.03008 -0.00004 0.00000 -0.00003 -0.00003 2.03005 R12 2.02943 0.00000 0.00000 0.00007 0.00007 2.02950 R13 2.61063 0.00026 0.00000 0.00005 0.00005 2.61068 R14 2.03408 -0.00004 0.00000 -0.00008 -0.00008 2.03400 R15 2.02997 0.00004 0.00000 0.00012 0.00012 2.03009 R16 2.02940 0.00002 0.00000 0.00009 0.00009 2.02949 A1 1.80486 -0.00005 0.00000 -0.00039 -0.00039 1.80447 A2 2.08838 0.00000 0.00000 -0.00034 -0.00034 2.08803 A3 2.07374 0.00000 0.00000 0.00054 0.00054 2.07427 A4 1.76531 0.00001 0.00000 -0.00031 -0.00031 1.76500 A5 1.59404 0.00009 0.00000 0.00072 0.00073 1.59476 A6 2.00166 -0.00002 0.00000 -0.00017 -0.00017 2.00149 A7 2.12255 0.00025 0.00000 0.00096 0.00096 2.12351 A8 2.05058 -0.00013 0.00000 -0.00047 -0.00047 2.05011 A9 2.05005 -0.00011 0.00000 -0.00028 -0.00028 2.04977 A10 1.80365 -0.00007 0.00000 0.00045 0.00044 1.80410 A11 2.08794 0.00005 0.00000 0.00012 0.00012 2.08806 A12 2.07502 -0.00001 0.00000 -0.00050 -0.00050 2.07451 A13 1.76221 0.00006 0.00000 0.00085 0.00085 1.76306 A14 1.59595 -0.00004 0.00000 0.00009 0.00009 1.59603 A15 2.00217 -0.00002 0.00000 -0.00036 -0.00036 2.00181 A16 1.80348 -0.00002 0.00000 0.00082 0.00082 1.80430 A17 1.59604 -0.00008 0.00000 -0.00021 -0.00021 1.59583 A18 1.76256 0.00006 0.00000 0.00098 0.00098 1.76354 A19 2.07491 0.00001 0.00000 -0.00033 -0.00033 2.07458 A20 2.08802 0.00002 0.00000 -0.00019 -0.00019 2.08783 A21 2.00206 0.00000 0.00000 -0.00033 -0.00033 2.00173 A22 2.12255 0.00023 0.00000 0.00085 0.00085 2.12340 A23 2.05022 -0.00011 0.00000 -0.00026 -0.00026 2.04996 A24 2.05056 -0.00011 0.00000 -0.00041 -0.00041 2.05015 A25 1.80449 -0.00003 0.00000 -0.00042 -0.00042 1.80407 A26 1.59480 0.00006 0.00000 0.00077 0.00077 1.59557 A27 1.76480 0.00001 0.00000 -0.00032 -0.00032 1.76448 A28 2.07340 0.00000 0.00000 0.00030 0.00030 2.07370 A29 2.08875 -0.00001 0.00000 -0.00013 -0.00013 2.08862 A30 2.00168 -0.00002 0.00000 -0.00014 -0.00014 2.00153 D1 1.13062 -0.00003 0.00000 -0.00146 -0.00146 1.12916 D2 -1.63637 -0.00004 0.00000 -0.00203 -0.00203 -1.63840 D3 3.07441 -0.00006 0.00000 -0.00228 -0.00228 3.07213 D4 0.30742 -0.00007 0.00000 -0.00284 -0.00284 0.30457 D5 -0.59928 -0.00011 0.00000 -0.00227 -0.00227 -0.60155 D6 2.91691 -0.00012 0.00000 -0.00283 -0.00283 2.91407 D7 0.00190 0.00000 0.00000 0.00113 0.00113 0.00303 D8 -2.09369 -0.00002 0.00000 0.00067 0.00067 -2.09302 D9 2.17366 -0.00002 0.00000 0.00068 0.00068 2.17434 D10 -2.16981 0.00001 0.00000 0.00179 0.00179 -2.16802 D11 2.01779 -0.00001 0.00000 0.00133 0.00133 2.01912 D12 0.00195 -0.00001 0.00000 0.00134 0.00134 0.00329 D13 2.09767 0.00001 0.00000 0.00183 0.00183 2.09951 D14 0.00209 -0.00001 0.00000 0.00137 0.00137 0.00346 D15 -2.01375 -0.00001 0.00000 0.00138 0.00138 -2.01237 D16 -1.13177 0.00004 0.00000 -0.00008 -0.00008 -1.13186 D17 -3.07065 -0.00002 0.00000 -0.00151 -0.00151 -3.07216 D18 0.60010 -0.00005 0.00000 0.00012 0.00012 0.60022 D19 1.63533 0.00005 0.00000 0.00044 0.00044 1.63577 D20 -0.30355 -0.00001 0.00000 -0.00098 -0.00098 -0.30454 D21 -2.91598 -0.00005 0.00000 0.00065 0.00065 -2.91534 D22 0.00167 -0.00002 0.00000 0.00108 0.00108 0.00274 D23 2.09901 -0.00003 0.00000 0.00082 0.00082 2.09982 D24 -2.16794 -0.00005 0.00000 0.00055 0.00055 -2.16739 D25 2.17111 0.00004 0.00000 0.00175 0.00175 2.17285 D26 -2.01474 0.00002 0.00000 0.00148 0.00148 -2.01325 D27 0.00150 0.00000 0.00000 0.00122 0.00122 0.00272 D28 -2.09579 0.00002 0.00000 0.00150 0.00150 -2.09429 D29 0.00155 0.00000 0.00000 0.00124 0.00124 0.00279 D30 2.01779 -0.00001 0.00000 0.00097 0.00097 2.01877 D31 1.13057 -0.00004 0.00000 -0.00104 -0.00104 1.12953 D32 -1.63698 -0.00004 0.00000 -0.00149 -0.00149 -1.63847 D33 -0.60127 0.00006 0.00000 -0.00117 -0.00117 -0.60244 D34 2.91436 0.00006 0.00000 -0.00162 -0.00162 2.91274 D35 3.06980 0.00002 0.00000 0.00066 0.00066 3.07046 D36 0.30225 0.00002 0.00000 0.00022 0.00022 0.30246 D37 -1.13284 0.00006 0.00000 0.00055 0.00055 -1.13230 D38 0.59764 0.00011 0.00000 0.00130 0.00130 0.59894 D39 -3.07592 0.00007 0.00000 0.00131 0.00131 -3.07462 D40 1.63464 0.00005 0.00000 0.00102 0.00102 1.63566 D41 -2.91807 0.00011 0.00000 0.00178 0.00178 -2.91628 D42 -0.30844 0.00007 0.00000 0.00179 0.00179 -0.30666 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004109 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-9.349644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463428 2.100135 1.548697 2 6 0 1.269739 1.241924 0.826097 3 6 0 0.802797 0.575794 -0.290689 4 6 0 -0.708603 -0.715711 0.499672 5 6 0 -0.695720 -0.432791 1.852017 6 6 0 -1.051594 0.811252 2.336043 7 1 0 0.839488 2.551346 2.447808 8 1 0 2.130017 0.830668 1.325411 9 1 0 -0.085272 -1.055082 2.483388 10 1 0 -1.821757 1.362983 1.829570 11 1 0 -0.971018 1.015626 3.387293 12 1 0 -0.270010 2.685630 1.025908 13 1 0 1.436970 -0.132298 -0.790527 14 1 0 0.089387 1.066439 -0.926565 15 1 0 -1.459593 -0.259651 -0.118429 16 1 0 -0.363255 -1.672113 0.154090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381599 0.000000 3 C 2.412909 1.381657 0.000000 4 C 3.225384 2.802271 2.139390 0.000000 5 C 2.802024 2.778527 2.802497 1.381683 0.000000 6 C 2.139258 2.802499 3.223962 2.412782 1.381510 7 H 1.073971 2.128297 3.376910 4.106761 3.408358 8 H 2.106875 1.076347 2.106716 3.336300 3.139814 9 H 3.336183 3.139889 3.338253 2.106856 1.076347 10 H 2.417510 3.252532 3.464600 2.707159 2.119733 11 H 2.571814 3.410561 4.106997 3.377091 2.128561 12 H 1.074264 2.120151 2.708459 3.469641 3.253957 13 H 3.376909 2.128362 1.073968 2.570694 3.409062 14 H 2.708386 2.120343 1.074256 2.418057 3.253399 15 H 3.470721 3.255167 2.417862 1.074256 2.120410 16 H 4.105873 3.407327 2.571108 1.073963 2.128241 6 7 8 9 10 6 C 0.000000 7 H 2.572278 0.000000 8 H 3.338324 2.426102 0.000000 9 H 2.106820 3.723275 3.131209 0.000000 10 H 1.074278 2.979371 4.019211 3.047933 0.000000 11 H 1.073959 2.553233 3.728536 2.426814 1.808566 12 H 2.416738 1.808541 3.048067 4.018869 2.191618 13 H 4.105932 4.248029 2.425863 3.726563 4.440730 14 H 3.465771 3.762180 3.048140 4.019843 3.367001 15 H 2.708824 4.446690 4.019797 3.048101 2.561016 16 H 3.376660 4.954326 3.721870 2.425620 3.761153 11 12 13 14 15 11 H 0.000000 12 H 2.975981 0.000000 13 H 4.956845 3.762172 0.000000 14 H 4.442568 2.561854 1.808717 0.000000 15 H 3.762329 3.376284 2.976242 2.193385 0.000000 16 H 4.248167 4.445074 2.550322 2.978652 1.808667 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 -1.071375 1.205377 0.177068 2 6 0 -1.389356 -0.002196 -0.414093 3 6 0 -1.067904 -1.207528 0.179893 4 6 0 1.071483 -1.205279 0.177169 5 6 0 1.389167 0.002316 -0.414303 6 6 0 1.067880 1.207499 0.179733 7 1 0 -1.278900 2.122031 -0.342636 8 1 0 -1.565733 -0.003865 -1.475889 9 1 0 1.565468 0.003640 -1.476112 10 1 0 1.093084 1.279576 1.251294 11 1 0 1.274322 2.126352 -0.336483 12 1 0 -1.098531 1.281103 1.248315 13 1 0 -1.272814 -2.125990 -0.337646 14 1 0 -1.093570 -1.280744 1.251344 15 1 0 1.099813 -1.281430 1.248348 16 1 0 1.277499 -2.121808 -0.343339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343047 3.7606915 2.3810443 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 228.8448652723 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) = -231.602801544 A.U. after 10 cycles Convg = 0.2227D-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 0.000095992 -0.000015102 -0.000090733 2 6 -0.000143440 0.000062747 -0.000191033 3 6 0.000123727 0.000018190 0.000206215 4 6 0.000087932 0.000004678 0.000201998 5 6 -0.000162433 0.000001734 -0.000154835 6 6 -0.000056641 -0.000132633 -0.000016288 7 1 -0.000020151 -0.000041611 0.000002802 8 1 0.000021596 0.000026946 0.000001450 9 1 -0.000011547 -0.000004594 0.000018460 10 1 -0.000016671 0.000000565 0.000038608 11 1 0.000079292 -0.000005435 -0.000027399 12 1 0.000028202 0.000007806 -0.000007292 13 1 -0.000001022 0.000045901 -0.000007565 14 1 0.000010649 0.000009420 0.000007725 15 1 0.000026884 0.000026541 0.000006665 16 1 -0.000062369 -0.000005154 0.000011222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206215 RMS 0.000076151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228574 RMS 0.000044731 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07849 0.00548 0.01401 0.01621 0.01972 Eigenvalues --- 0.02291 0.03645 0.04129 0.04826 0.05267 Eigenvalues --- 0.06268 0.06423 0.06600 0.06839 0.07343 Eigenvalues --- 0.07837 0.07960 0.08278 0.08450 0.08680 Eigenvalues --- 0.09366 0.09802 0.13882 0.14949 0.14975 Eigenvalues --- 0.15898 0.19242 0.24154 0.34402 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34454 Eigenvalues --- 0.34489 0.34595 0.35272 0.38470 0.38671 Eigenvalues --- 0.40976 0.461101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57483 -0.56392 0.15476 0.15167 -0.13776 R13 D36 D18 D33 D20 1 -0.13576 0.11957 0.11402 -0.11254 -0.11139 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04381 -0.13776 -0.00002 -0.07849 2 R2 -0.60740 0.57483 0.00005 0.00548 3 R3 0.00341 0.00018 0.00000 0.01401 4 R4 0.00252 -0.00329 -0.00003 0.01621 5 R5 -0.04375 0.15476 0.00000 0.01972 6 R6 0.00000 -0.00152 0.00001 0.02291 7 R7 0.60763 -0.56392 0.00003 0.03645 8 R8 -0.00340 0.00608 -0.00003 0.04129 9 R9 -0.00251 0.00879 0.00012 0.04826 10 R10 -0.04426 0.15167 0.00000 0.05267 11 R11 -0.00251 0.00919 -0.00001 0.06268 12 R12 -0.00340 0.00557 0.00001 0.06423 13 R13 0.04423 -0.13576 0.00002 0.06600 14 R14 0.00000 -0.00035 0.00000 0.06839 15 R15 0.00252 -0.00407 0.00001 0.07343 16 R16 0.00341 0.00053 0.00000 0.07837 17 A1 0.09663 -0.09208 -0.00004 0.07960 18 A2 -0.03392 0.03404 0.00000 0.08278 19 A3 -0.01385 0.03353 0.00002 0.08450 20 A4 0.02642 -0.00275 0.00000 0.08680 21 A5 0.00395 -0.07192 0.00006 0.09366 22 A6 -0.01885 0.01805 -0.00003 0.09802 23 A7 -0.00016 -0.01513 0.00010 0.13882 24 A8 -0.00532 0.01005 -0.00001 0.14949 25 A9 0.00550 0.00110 0.00002 0.14975 26 A10 -0.09670 0.09946 -0.00005 0.15898 27 A11 0.03386 -0.06215 0.00001 0.19242 28 A12 0.01377 -0.01870 0.00002 0.24154 29 A13 -0.02648 0.01188 -0.00003 0.34402 30 A14 -0.00380 0.09041 0.00000 0.34436 31 A15 0.01883 -0.02091 0.00000 0.34436 32 A16 -0.13453 0.10224 0.00000 0.34437 33 A17 0.00009 0.10084 0.00000 0.34440 34 A18 -0.00320 0.00344 0.00000 0.34440 35 A19 0.01748 -0.02719 -0.00003 0.34454 36 A20 0.03364 -0.05479 -0.00002 0.34489 37 A21 0.02195 -0.02264 0.00000 0.34595 38 A22 0.00020 -0.01093 0.00004 0.35272 39 A23 0.00508 0.00194 -0.00010 0.38470 40 A24 -0.00527 0.00521 0.00004 0.38671 41 A25 0.13446 -0.10172 0.00004 0.40976 42 A26 0.00002 -0.06721 -0.00034 0.46110 43 A27 0.00317 0.00755 0.000001000.00000 44 A28 -0.01734 0.03343 0.000001000.00000 45 A29 -0.03386 0.03213 0.000001000.00000 46 A30 -0.02196 0.01766 0.000001000.00000 47 D1 0.05342 -0.04233 0.000001000.00000 48 D2 0.05225 -0.03085 0.000001000.00000 49 D3 0.13812 -0.09429 0.000001000.00000 50 D4 0.13696 -0.08281 0.000001000.00000 51 D5 -0.00432 0.08699 0.000001000.00000 52 D6 -0.00549 0.09847 0.000001000.00000 53 D7 -0.00460 -0.01064 0.000001000.00000 54 D8 -0.00892 -0.00911 0.000001000.00000 55 D9 0.01324 -0.01274 0.000001000.00000 56 D10 -0.01712 -0.01009 0.000001000.00000 57 D11 -0.02144 -0.00856 0.000001000.00000 58 D12 0.00071 -0.01219 0.000001000.00000 59 D13 -0.00186 -0.01178 0.000001000.00000 60 D14 -0.00617 -0.01025 0.000001000.00000 61 D15 0.01598 -0.01389 0.000001000.00000 62 D16 0.05319 -0.04665 0.000001000.00000 63 D17 0.13796 -0.10175 0.000001000.00000 64 D18 -0.00452 0.11402 0.000001000.00000 65 D19 0.05215 -0.05630 0.000001000.00000 66 D20 0.13692 -0.11139 0.000001000.00000 67 D21 -0.00556 0.10438 0.000001000.00000 68 D22 -0.00486 -0.00728 0.000001000.00000 69 D23 -0.00910 0.01070 0.000001000.00000 70 D24 0.01305 0.01089 0.000001000.00000 71 D25 -0.01717 -0.03119 0.000001000.00000 72 D26 -0.02142 -0.01321 0.000001000.00000 73 D27 0.00073 -0.01302 0.000001000.00000 74 D28 -0.00192 -0.03062 0.000001000.00000 75 D29 -0.00617 -0.01264 0.000001000.00000 76 D30 0.01598 -0.01244 0.000001000.00000 77 D31 -0.06338 0.05940 0.000001000.00000 78 D32 -0.06235 0.06955 0.000001000.00000 79 D33 0.01106 -0.11254 0.000001000.00000 80 D34 0.01209 -0.10238 0.000001000.00000 81 D35 -0.14582 0.10941 0.000001000.00000 82 D36 -0.14479 0.11957 0.000001000.00000 83 D37 -0.06346 0.05134 0.000001000.00000 84 D38 0.01094 -0.07807 0.000001000.00000 85 D39 -0.14592 0.09821 0.000001000.00000 86 D40 -0.06238 0.04051 0.000001000.00000 87 D41 0.01202 -0.08890 0.000001000.00000 88 D42 -0.14484 0.08738 0.000001000.00000 RFO step: Lambda0=4.542764998D-09 Lambda=-1.23968755D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103535 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00012 0.00000 -0.00034 -0.00035 2.61050 R2 4.04261 0.00009 0.00000 0.00031 0.00031 4.04292 R3 2.02951 -0.00002 0.00000 -0.00007 -0.00007 2.02944 R4 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03004 R5 2.61095 -0.00023 0.00000 -0.00062 -0.00062 2.61033 R6 2.03400 0.00001 0.00000 0.00018 0.00018 2.03418 R7 4.04286 0.00009 0.00000 -0.00024 -0.00024 4.04262 R8 2.02951 -0.00003 0.00000 -0.00011 -0.00011 2.02939 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03004 R10 2.61100 -0.00020 0.00000 -0.00041 -0.00041 2.61059 R11 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R12 2.02950 -0.00002 0.00000 -0.00007 -0.00007 2.02942 R13 2.61068 -0.00010 0.00000 -0.00031 -0.00031 2.61037 R14 2.03400 0.00001 0.00000 0.00015 0.00015 2.03415 R15 2.03009 -0.00001 0.00000 0.00001 0.00001 2.03010 R16 2.02949 -0.00002 0.00000 -0.00008 -0.00008 2.02941 A1 1.80447 0.00001 0.00000 0.00056 0.00055 1.80503 A2 2.08803 -0.00001 0.00000 -0.00066 -0.00066 2.08737 A3 2.07427 0.00001 0.00000 0.00054 0.00054 2.07481 A4 1.76500 -0.00001 0.00000 -0.00065 -0.00065 1.76435 A5 1.59476 -0.00001 0.00000 0.00036 0.00036 1.59512 A6 2.00149 0.00001 0.00000 0.00002 0.00002 2.00151 A7 2.12351 0.00001 0.00000 -0.00029 -0.00029 2.12322 A8 2.05011 -0.00001 0.00000 -0.00004 -0.00004 2.05006 A9 2.04977 0.00000 0.00000 0.00024 0.00024 2.05001 A10 1.80410 0.00003 0.00000 0.00053 0.00053 1.80463 A11 2.08806 0.00000 0.00000 0.00028 0.00028 2.08834 A12 2.07451 -0.00002 0.00000 -0.00063 -0.00063 2.07388 A13 1.76306 0.00003 0.00000 0.00050 0.00050 1.76357 A14 1.59603 -0.00002 0.00000 -0.00015 -0.00015 1.59588 A15 2.00181 0.00000 0.00000 -0.00014 -0.00014 2.00167 A16 1.80430 0.00003 0.00000 0.00078 0.00078 1.80508 A17 1.59583 -0.00004 0.00000 -0.00081 -0.00081 1.59502 A18 1.76354 0.00004 0.00000 0.00082 0.00082 1.76435 A19 2.07458 0.00000 0.00000 -0.00013 -0.00013 2.07445 A20 2.08783 -0.00001 0.00000 -0.00016 -0.00016 2.08766 A21 2.00173 0.00000 0.00000 -0.00014 -0.00014 2.00158 A22 2.12340 -0.00001 0.00000 -0.00029 -0.00029 2.12311 A23 2.04996 0.00000 0.00000 0.00014 0.00014 2.05010 A24 2.05015 0.00000 0.00000 -0.00005 -0.00005 2.05009 A25 1.80407 0.00002 0.00000 0.00050 0.00050 1.80457 A26 1.59557 -0.00002 0.00000 0.00041 0.00041 1.59598 A27 1.76448 -0.00001 0.00000 -0.00100 -0.00100 1.76348 A28 2.07370 0.00001 0.00000 0.00041 0.00041 2.07412 A29 2.08862 -0.00001 0.00000 -0.00041 -0.00041 2.08821 A30 2.00153 0.00001 0.00000 0.00006 0.00006 2.00159 D1 1.12916 -0.00003 0.00000 -0.00148 -0.00148 1.12768 D2 -1.63840 -0.00002 0.00000 -0.00124 -0.00124 -1.63964 D3 3.07213 -0.00004 0.00000 -0.00221 -0.00221 3.06992 D4 0.30457 -0.00002 0.00000 -0.00197 -0.00197 0.30260 D5 -0.60155 -0.00004 0.00000 -0.00241 -0.00241 -0.60396 D6 2.91407 -0.00002 0.00000 -0.00217 -0.00217 2.91190 D7 0.00303 -0.00001 0.00000 0.00106 0.00106 0.00409 D8 -2.09302 -0.00002 0.00000 0.00043 0.00043 -2.09259 D9 2.17434 -0.00002 0.00000 0.00040 0.00040 2.17473 D10 -2.16802 0.00000 0.00000 0.00185 0.00185 -2.16617 D11 2.01912 -0.00001 0.00000 0.00122 0.00122 2.02033 D12 0.00329 -0.00001 0.00000 0.00118 0.00118 0.00447 D13 2.09951 0.00000 0.00000 0.00182 0.00182 2.10133 D14 0.00346 -0.00001 0.00000 0.00119 0.00119 0.00464 D15 -2.01237 -0.00001 0.00000 0.00115 0.00115 -2.01122 D16 -1.13186 0.00004 0.00000 0.00036 0.00036 -1.13150 D17 -3.07216 -0.00001 0.00000 -0.00078 -0.00078 -3.07294 D18 0.60022 0.00003 0.00000 0.00028 0.00028 0.60050 D19 1.63577 0.00002 0.00000 0.00006 0.00006 1.63583 D20 -0.30454 -0.00003 0.00000 -0.00107 -0.00107 -0.30561 D21 -2.91534 0.00001 0.00000 -0.00001 -0.00001 -2.91535 D22 0.00274 -0.00001 0.00000 0.00121 0.00121 0.00396 D23 2.09982 -0.00002 0.00000 0.00097 0.00097 2.10080 D24 -2.16739 -0.00003 0.00000 0.00074 0.00074 -2.16665 D25 2.17285 0.00001 0.00000 0.00195 0.00195 2.17480 D26 -2.01325 0.00000 0.00000 0.00170 0.00170 -2.01155 D27 0.00272 0.00000 0.00000 0.00147 0.00147 0.00419 D28 -2.09429 0.00001 0.00000 0.00183 0.00183 -2.09246 D29 0.00279 0.00000 0.00000 0.00159 0.00159 0.00438 D30 2.01877 0.00000 0.00000 0.00135 0.00135 2.02012 D31 1.12953 -0.00004 0.00000 -0.00174 -0.00174 1.12779 D32 -1.63847 -0.00001 0.00000 -0.00112 -0.00112 -1.63958 D33 -0.60244 -0.00001 0.00000 -0.00120 -0.00120 -0.60365 D34 2.91274 0.00002 0.00000 -0.00058 -0.00058 2.91217 D35 3.07046 0.00002 0.00000 -0.00025 -0.00025 3.07021 D36 0.30246 0.00005 0.00000 0.00037 0.00037 0.30283 D37 -1.13230 0.00006 0.00000 0.00075 0.00075 -1.13155 D38 0.59894 0.00005 0.00000 0.00167 0.00167 0.60061 D39 -3.07462 0.00007 0.00000 0.00183 0.00183 -3.07279 D40 1.63566 0.00003 0.00000 0.00016 0.00016 1.63582 D41 -2.91628 0.00002 0.00000 0.00108 0.00108 -2.91520 D42 -0.30666 0.00004 0.00000 0.00124 0.00124 -0.30541 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003489 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-6.176741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463722 2.099863 1.548556 2 6 0 1.270026 1.242299 0.825528 3 6 0 0.802493 0.576033 -0.290523 4 6 0 -0.707994 -0.716136 0.500151 5 6 0 -0.696540 -0.433113 1.852264 6 6 0 -1.052071 0.811240 2.335281 7 1 0 0.840018 2.549500 2.448312 8 1 0 2.130931 0.831555 1.324384 9 1 0 -0.086875 -1.055397 2.484533 10 1 0 -1.822202 1.363013 1.828799 11 1 0 -0.970966 1.016102 3.386354 12 1 0 -0.269192 2.686639 1.026497 13 1 0 1.436596 -0.131182 -0.791564 14 1 0 0.088388 1.066890 -0.925444 15 1 0 -1.458610 -0.260387 -0.118602 16 1 0 -0.362721 -1.672770 0.155258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412268 1.381329 0.000000 4 C 3.225201 2.802482 2.139261 0.000000 5 C 2.802573 2.780031 2.803037 1.381465 0.000000 6 C 2.139420 2.803088 3.223287 2.412254 1.381348 7 H 1.073933 2.127700 3.375973 4.105612 3.407677 8 H 2.106761 1.076440 2.106647 3.336795 3.142075 9 H 3.336897 3.142115 3.339683 2.106813 1.076426 10 H 2.418044 3.253152 3.464086 2.707328 2.119843 11 H 2.571064 3.410431 4.105879 3.376384 2.128136 12 H 1.074250 2.120306 2.708821 3.471090 3.255360 13 H 3.376419 2.128188 1.073909 2.570985 3.410463 14 H 2.707136 2.119656 1.074250 2.417793 3.252966 15 H 3.470671 3.254982 2.416970 1.074237 2.120118 16 H 4.105734 3.407749 2.571684 1.073925 2.127914 6 7 8 9 10 6 C 0.000000 7 H 2.571833 0.000000 8 H 3.339735 2.425078 0.000000 9 H 2.106707 3.722328 3.134517 0.000000 10 H 1.074281 2.979759 4.020465 3.047960 0.000000 11 H 1.073918 2.551645 3.729281 2.426109 1.808571 12 H 2.417216 1.808511 3.048059 4.020192 2.192604 13 H 4.105945 4.247205 2.426148 3.729337 4.440573 14 H 3.463861 3.761025 3.047801 4.020295 3.365100 15 H 2.708358 4.446145 4.019869 3.047952 2.561250 16 H 3.376094 4.953003 3.722472 2.425441 3.761224 11 12 13 14 15 11 H 0.000000 12 H 2.975248 0.000000 13 H 4.956573 3.762336 0.000000 14 H 4.440317 2.561548 1.808581 0.000000 15 H 3.761906 3.378007 2.975196 2.192228 0.000000 16 H 4.247349 4.446600 2.551569 2.979455 1.808535 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 -1.072006 1.204722 0.176496 2 6 0 -1.390008 -0.003000 -0.413923 3 6 0 -1.067328 -1.207539 0.180243 4 6 0 1.071928 -1.204733 0.176512 5 6 0 1.390017 0.002980 -0.413992 6 6 0 1.067409 1.207514 0.180267 7 1 0 -1.278852 2.120665 -0.344653 8 1 0 -1.567246 -0.005043 -1.475669 9 1 0 1.567255 0.004990 -1.475724 10 1 0 1.092475 1.279803 1.251819 11 1 0 1.272772 2.126457 -0.336134 12 1 0 -1.100124 1.281916 1.247600 13 1 0 -1.272760 -2.126527 -0.336030 14 1 0 -1.092307 -1.279616 1.251781 15 1 0 1.099916 -1.281432 1.247642 16 1 0 1.278790 -2.120880 -0.344253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363228 3.7592469 2.3808321 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 228.8516695966 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) = -231.602801581 A.U. after 10 cycles Convg = 0.3405D-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 0.000046453 0.000130071 0.000118315 2 6 -0.000019672 -0.000086166 0.000085157 3 6 0.000042986 -0.000047739 -0.000138820 4 6 -0.000005478 -0.000103042 -0.000068444 5 6 0.000101224 0.000035909 -0.000039778 6 6 -0.000066171 0.000029578 0.000143772 7 1 -0.000022824 0.000054118 0.000008739 8 1 -0.000043084 0.000026041 -0.000024163 9 1 -0.000030229 0.000029768 -0.000023393 10 1 0.000023824 0.000010094 0.000004426 11 1 0.000003080 0.000008988 0.000017673 12 1 -0.000015974 -0.000048341 -0.000013791 13 1 0.000012808 -0.000016946 -0.000007785 14 1 -0.000010758 -0.000021426 -0.000026725 15 1 0.000010316 0.000022287 -0.000004889 16 1 -0.000026500 -0.000023193 -0.000030293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143772 RMS 0.000054651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160820 RMS 0.000042454 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07704 0.00507 0.01403 0.01552 0.01968 Eigenvalues --- 0.02287 0.03409 0.04086 0.04840 0.05273 Eigenvalues --- 0.06267 0.06423 0.06597 0.06847 0.07373 Eigenvalues --- 0.07839 0.07954 0.08280 0.08437 0.08681 Eigenvalues --- 0.09442 0.09796 0.13968 0.14949 0.14972 Eigenvalues --- 0.15904 0.19244 0.24351 0.34397 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34460 Eigenvalues --- 0.34493 0.34595 0.35349 0.38419 0.38653 Eigenvalues --- 0.40965 0.465381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58267 -0.55159 0.14712 0.14527 -0.14107 R13 D36 D18 D33 D20 1 -0.13832 0.12104 0.11692 -0.11341 -0.11077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04379 -0.14107 0.00001 -0.07704 2 R2 -0.60756 0.58267 -0.00003 0.00507 3 R3 0.00340 -0.00066 -0.00001 0.01403 4 R4 0.00251 -0.00358 0.00001 0.01552 5 R5 -0.04375 0.14712 0.00000 0.01968 6 R6 0.00000 -0.00003 0.00004 0.02287 7 R7 0.60746 -0.55159 0.00001 0.03409 8 R8 -0.00341 0.00509 0.00000 0.04086 9 R9 -0.00251 0.00852 -0.00003 0.04840 10 R10 -0.04428 0.14527 0.00001 0.05273 11 R11 -0.00251 0.00886 0.00000 0.06267 12 R12 -0.00341 0.00481 0.00000 0.06423 13 R13 0.04422 -0.13832 0.00001 0.06597 14 R14 0.00000 0.00092 -0.00001 0.06847 15 R15 0.00251 -0.00405 0.00000 0.07373 16 R16 0.00340 -0.00036 0.00000 0.07839 17 A1 0.09671 -0.09173 -0.00001 0.07954 18 A2 -0.03387 0.03247 0.00000 0.08280 19 A3 -0.01392 0.03635 0.00000 0.08437 20 A4 0.02644 -0.00686 -0.00001 0.08681 21 A5 0.00386 -0.07325 -0.00003 0.09442 22 A6 -0.01886 0.01958 -0.00003 0.09796 23 A7 -0.00025 -0.01569 -0.00008 0.13968 24 A8 -0.00529 0.00977 -0.00002 0.14949 25 A9 0.00553 0.00148 -0.00001 0.14972 26 A10 -0.09665 0.09935 0.00001 0.15904 27 A11 0.03396 -0.06273 0.00000 0.19244 28 A12 0.01379 -0.01888 0.00025 0.24351 29 A13 -0.02646 0.01103 0.00003 0.34397 30 A14 -0.00389 0.09249 0.00000 0.34436 31 A15 0.01886 -0.02082 0.00000 0.34436 32 A16 -0.13450 0.10309 -0.00001 0.34437 33 A17 0.00003 0.10019 0.00000 0.34440 34 A18 -0.00319 0.00366 0.00001 0.34440 35 A19 0.01749 -0.02628 0.00003 0.34460 36 A20 0.03376 -0.05614 -0.00001 0.34493 37 A21 0.02197 -0.02254 0.00000 0.34595 38 A22 0.00025 -0.01274 -0.00013 0.35349 39 A23 0.00504 0.00218 0.00002 0.38419 40 A24 -0.00529 0.00599 0.00003 0.38653 41 A25 0.13455 -0.10029 0.00000 0.40965 42 A26 -0.00010 -0.06995 0.00025 0.46538 43 A27 0.00320 0.00315 0.000001000.00000 44 A28 -0.01738 0.03613 0.000001000.00000 45 A29 -0.03381 0.03088 0.000001000.00000 46 A30 -0.02196 0.01917 0.000001000.00000 47 D1 0.05334 -0.04122 0.000001000.00000 48 D2 0.05222 -0.02845 0.000001000.00000 49 D3 0.13803 -0.09871 0.000001000.00000 50 D4 0.13691 -0.08594 0.000001000.00000 51 D5 -0.00442 0.08865 0.000001000.00000 52 D6 -0.00554 0.10142 0.000001000.00000 53 D7 -0.00454 -0.01207 0.000001000.00000 54 D8 -0.00893 -0.01263 0.000001000.00000 55 D9 0.01324 -0.01672 0.000001000.00000 56 D10 -0.01708 -0.00826 0.000001000.00000 57 D11 -0.02146 -0.00882 0.000001000.00000 58 D12 0.00070 -0.01291 0.000001000.00000 59 D13 -0.00179 -0.01076 0.000001000.00000 60 D14 -0.00618 -0.01133 0.000001000.00000 61 D15 0.01599 -0.01542 0.000001000.00000 62 D16 0.05329 -0.04599 0.000001000.00000 63 D17 0.13804 -0.09969 0.000001000.00000 64 D18 -0.00441 0.11692 0.000001000.00000 65 D19 0.05219 -0.05707 0.000001000.00000 66 D20 0.13694 -0.11077 0.000001000.00000 67 D21 -0.00550 0.10583 0.000001000.00000 68 D22 -0.00491 -0.00882 0.000001000.00000 69 D23 -0.00909 0.01004 0.000001000.00000 70 D24 0.01308 0.01026 0.000001000.00000 71 D25 -0.01724 -0.03366 0.000001000.00000 72 D26 -0.02142 -0.01480 0.000001000.00000 73 D27 0.00075 -0.01458 0.000001000.00000 74 D28 -0.00198 -0.03258 0.000001000.00000 75 D29 -0.00616 -0.01372 0.000001000.00000 76 D30 0.01601 -0.01350 0.000001000.00000 77 D31 -0.06349 0.05853 0.000001000.00000 78 D32 -0.06240 0.07081 0.000001000.00000 79 D33 0.01096 -0.11341 0.000001000.00000 80 D34 0.01205 -0.10113 0.000001000.00000 81 D35 -0.14591 0.10876 0.000001000.00000 82 D36 -0.14481 0.12104 0.000001000.00000 83 D37 -0.06334 0.05342 0.000001000.00000 84 D38 0.01107 -0.07760 0.000001000.00000 85 D39 -0.14581 0.10529 0.000001000.00000 86 D40 -0.06233 0.04036 0.000001000.00000 87 D41 0.01208 -0.09066 0.000001000.00000 88 D42 -0.14480 0.09223 0.000001000.00000 RFO step: Lambda0=8.874938215D-10 Lambda=-8.17038594D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074186 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 0.00014 0.00000 0.00016 0.00016 2.61066 R2 4.04292 0.00000 0.00000 0.00033 0.00033 4.04325 R3 2.02944 0.00002 0.00000 0.00002 0.00002 2.02946 R4 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R5 2.61033 0.00016 0.00000 0.00024 0.00024 2.61057 R6 2.03418 -0.00006 0.00000 -0.00010 -0.00010 2.03408 R7 4.04262 -0.00001 0.00000 0.00075 0.00075 4.04337 R8 2.02939 0.00002 0.00000 0.00004 0.00004 2.02943 R9 2.03004 0.00001 0.00000 0.00001 0.00001 2.03004 R10 2.61059 0.00012 0.00000 0.00013 0.00013 2.61071 R11 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R12 2.02942 0.00002 0.00000 0.00003 0.00003 2.02945 R13 2.61037 0.00011 0.00000 0.00016 0.00016 2.61053 R14 2.03415 -0.00005 0.00000 -0.00009 -0.00009 2.03407 R15 2.03010 -0.00001 0.00000 -0.00003 -0.00003 2.03007 R16 2.02941 0.00002 0.00000 0.00003 0.00003 2.02944 A1 1.80503 -0.00005 0.00000 -0.00040 -0.00040 1.80463 A2 2.08737 0.00003 0.00000 0.00043 0.00043 2.08780 A3 2.07481 -0.00001 0.00000 -0.00027 -0.00027 2.07455 A4 1.76435 0.00002 0.00000 0.00018 0.00018 1.76453 A5 1.59512 0.00000 0.00000 -0.00022 -0.00022 1.59491 A6 2.00151 -0.00001 0.00000 0.00005 0.00005 2.00156 A7 2.12322 0.00014 0.00000 0.00021 0.00021 2.12343 A8 2.05006 -0.00007 0.00000 -0.00002 -0.00002 2.05004 A9 2.05001 -0.00005 0.00000 -0.00004 -0.00004 2.04997 A10 1.80463 -0.00004 0.00000 -0.00037 -0.00037 1.80426 A11 2.08834 0.00001 0.00000 0.00003 0.00003 2.08837 A12 2.07388 0.00001 0.00000 0.00020 0.00020 2.07409 A13 1.76357 0.00002 0.00000 -0.00004 -0.00004 1.76353 A14 1.59588 0.00000 0.00000 -0.00018 -0.00018 1.59570 A15 2.00167 -0.00001 0.00000 0.00007 0.00007 2.00174 A16 1.80508 -0.00004 0.00000 -0.00052 -0.00052 1.80456 A17 1.59502 0.00000 0.00000 0.00011 0.00011 1.59513 A18 1.76435 0.00002 0.00000 -0.00019 -0.00019 1.76416 A19 2.07445 0.00001 0.00000 0.00001 0.00001 2.07446 A20 2.08766 0.00001 0.00000 0.00022 0.00022 2.08789 A21 2.00158 -0.00001 0.00000 0.00008 0.00008 2.00167 A22 2.12311 0.00014 0.00000 0.00025 0.00025 2.12336 A23 2.05010 -0.00006 0.00000 -0.00007 -0.00007 2.05003 A24 2.05009 -0.00007 0.00000 -0.00001 -0.00001 2.05008 A25 1.80457 -0.00003 0.00000 -0.00032 -0.00033 1.80424 A26 1.59598 0.00000 0.00000 -0.00031 -0.00031 1.59566 A27 1.76348 0.00001 0.00000 0.00033 0.00033 1.76382 A28 2.07412 -0.00001 0.00000 -0.00012 -0.00012 2.07400 A29 2.08821 0.00003 0.00000 0.00023 0.00023 2.08844 A30 2.00159 0.00000 0.00000 0.00003 0.00003 2.00163 D1 1.12768 0.00001 0.00000 0.00117 0.00117 1.12886 D2 -1.63964 -0.00001 0.00000 0.00074 0.00074 -1.63890 D3 3.06992 0.00002 0.00000 0.00132 0.00132 3.07124 D4 0.30260 -0.00001 0.00000 0.00088 0.00088 0.30348 D5 -0.60396 0.00004 0.00000 0.00176 0.00176 -0.60221 D6 2.91190 0.00002 0.00000 0.00132 0.00132 2.91322 D7 0.00409 -0.00001 0.00000 -0.00102 -0.00102 0.00307 D8 -2.09259 0.00000 0.00000 -0.00075 -0.00075 -2.09334 D9 2.17473 0.00001 0.00000 -0.00075 -0.00075 2.17398 D10 -2.16617 -0.00003 0.00000 -0.00140 -0.00140 -2.16757 D11 2.02033 -0.00002 0.00000 -0.00113 -0.00113 2.01920 D12 0.00447 -0.00002 0.00000 -0.00114 -0.00114 0.00333 D13 2.10133 -0.00003 0.00000 -0.00142 -0.00142 2.09990 D14 0.00464 -0.00001 0.00000 -0.00115 -0.00115 0.00349 D15 -2.01122 -0.00001 0.00000 -0.00116 -0.00116 -2.01238 D16 -1.13150 0.00000 0.00000 -0.00017 -0.00017 -1.13167 D17 -3.07294 0.00000 0.00000 0.00012 0.00012 -3.07282 D18 0.60050 -0.00002 0.00000 -0.00053 -0.00053 0.59997 D19 1.63583 0.00002 0.00000 0.00027 0.00027 1.63610 D20 -0.30561 0.00002 0.00000 0.00056 0.00056 -0.30505 D21 -2.91535 0.00000 0.00000 -0.00009 -0.00009 -2.91544 D22 0.00396 -0.00001 0.00000 -0.00103 -0.00103 0.00293 D23 2.10080 -0.00001 0.00000 -0.00107 -0.00107 2.09972 D24 -2.16665 -0.00001 0.00000 -0.00099 -0.00099 -2.16764 D25 2.17480 -0.00001 0.00000 -0.00115 -0.00115 2.17364 D26 -2.01155 0.00000 0.00000 -0.00120 -0.00120 -2.01275 D27 0.00419 -0.00001 0.00000 -0.00111 -0.00111 0.00308 D28 -2.09246 -0.00002 0.00000 -0.00113 -0.00113 -2.09359 D29 0.00438 -0.00001 0.00000 -0.00117 -0.00117 0.00320 D30 2.02012 -0.00002 0.00000 -0.00109 -0.00109 2.01903 D31 1.12779 0.00001 0.00000 0.00123 0.00123 1.12902 D32 -1.63958 -0.00001 0.00000 0.00072 0.00072 -1.63886 D33 -0.60365 0.00003 0.00000 0.00140 0.00140 -0.60225 D34 2.91217 0.00001 0.00000 0.00090 0.00090 2.91306 D35 3.07021 0.00002 0.00000 0.00073 0.00073 3.07094 D36 0.30283 0.00000 0.00000 0.00023 0.00023 0.30306 D37 -1.13155 -0.00001 0.00000 -0.00031 -0.00031 -1.13186 D38 0.60061 -0.00003 0.00000 -0.00091 -0.00091 0.59970 D39 -3.07279 -0.00001 0.00000 -0.00060 -0.00060 -3.07339 D40 1.63582 0.00002 0.00000 0.00018 0.00018 1.63601 D41 -2.91520 -0.00001 0.00000 -0.00042 -0.00042 -2.91562 D42 -0.30541 0.00002 0.00000 -0.00011 -0.00011 -0.30553 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002422 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-4.080813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463481 2.100123 1.548406 2 6 0 1.269895 1.242098 0.825883 3 6 0 0.802988 0.575834 -0.290586 4 6 0 -0.708498 -0.715937 0.499900 5 6 0 -0.696123 -0.433020 1.852095 6 6 0 -1.051832 0.811086 2.335856 7 1 0 0.839441 2.550781 2.447807 8 1 0 2.130460 0.831315 1.325178 9 1 0 -0.086046 -1.055384 2.483811 10 1 0 -1.822058 1.362936 1.829633 11 1 0 -0.970533 1.015690 3.386978 12 1 0 -0.269835 2.685904 1.025809 13 1 0 1.437192 -0.131754 -0.791016 14 1 0 0.089193 1.066520 -0.925992 15 1 0 -1.459009 -0.259470 -0.118455 16 1 0 -0.363712 -1.672572 0.154476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381502 0.000000 3 C 2.412595 1.381453 0.000000 4 C 3.225383 2.802535 2.139657 0.000000 5 C 2.802449 2.779273 2.802892 1.381531 0.000000 6 C 2.139595 2.802892 3.223957 2.412552 1.381431 7 H 1.073946 2.128046 3.376469 4.106325 3.408210 8 H 2.106781 1.076388 2.106690 3.336878 3.140980 9 H 3.336792 3.140975 3.338941 2.106792 1.076381 10 H 2.417896 3.253043 3.464928 2.707383 2.119833 11 H 2.571524 3.410276 4.106498 3.376746 2.128362 12 H 1.074244 2.120216 2.708550 3.470091 3.254559 13 H 3.376727 2.128338 1.073930 2.571327 3.409961 14 H 2.707596 2.119895 1.074253 2.417981 3.253170 15 H 3.470169 3.254750 2.417436 1.074241 2.120185 16 H 4.106156 3.408044 2.571887 1.073939 2.128121 6 7 8 9 10 6 C 0.000000 7 H 2.572156 0.000000 8 H 3.338991 2.425612 0.000000 9 H 2.106737 3.723204 3.132884 0.000000 10 H 1.074267 2.979378 4.019888 3.047943 0.000000 11 H 1.073932 2.552362 3.728427 2.426391 1.808590 12 H 2.417165 1.808544 3.048039 4.019550 2.192208 13 H 4.106278 4.247738 2.426190 3.727981 4.441240 14 H 3.465088 3.761439 3.047928 4.019943 3.366632 15 H 2.708417 4.445907 4.019724 3.047999 2.561065 16 H 3.376460 4.954156 3.723022 2.425659 3.761281 11 12 13 14 15 11 H 0.000000 12 H 2.975855 0.000000 13 H 4.956753 3.762179 0.000000 14 H 4.441544 2.561412 1.808641 0.000000 15 H 3.762008 3.376197 2.976009 2.192554 0.000000 16 H 4.247829 4.445712 2.551732 2.979121 1.808597 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 -1.071532 1.205221 0.177005 2 6 0 -1.389666 -0.002256 -0.414044 3 6 0 -1.068069 -1.207369 0.179833 4 6 0 1.071585 -1.205202 0.177030 5 6 0 1.389603 0.002277 -0.414143 6 6 0 1.068060 1.207346 0.179800 7 1 0 -1.278522 2.121703 -0.343165 8 1 0 -1.566508 -0.003805 -1.475804 9 1 0 1.566367 0.003744 -1.475910 10 1 0 1.093300 1.279822 1.251322 11 1 0 1.273829 2.126081 -0.336839 12 1 0 -1.098904 1.281383 1.248196 13 1 0 -1.273518 -2.126028 -0.337065 14 1 0 -1.093345 -1.280021 1.251328 15 1 0 1.099207 -1.281234 1.248221 16 1 0 1.278203 -2.121741 -0.343173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352686 3.7595091 2.3807407 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 228.8435239617 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) = -231.602802067 A.U. after 10 cycles Convg = 0.2561D-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 0.000044961 0.000020625 0.000022659 2 6 -0.000051336 0.000004614 -0.000041078 3 6 0.000050850 0.000001516 0.000023614 4 6 0.000023329 -0.000029279 0.000054691 5 6 -0.000034444 0.000008318 -0.000074599 6 6 -0.000016108 -0.000025697 0.000040088 7 1 -0.000015845 0.000006594 0.000003533 8 1 -0.000005833 0.000020864 -0.000014009 9 1 -0.000021535 0.000005498 -0.000000182 10 1 -0.000003394 0.000005093 0.000019945 11 1 0.000027391 -0.000006694 -0.000000711 12 1 0.000005359 -0.000009195 -0.000014173 13 1 0.000008648 0.000003081 0.000006439 14 1 0.000003426 -0.000010830 -0.000017641 15 1 0.000005734 0.000011563 -0.000000326 16 1 -0.000021203 -0.000006071 -0.000008251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074599 RMS 0.000024362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057105 RMS 0.000014943 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 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 --- -0.07718 0.00240 0.01304 0.01733 0.01878 Eigenvalues --- 0.02024 0.03046 0.04010 0.04517 0.05273 Eigenvalues --- 0.06271 0.06422 0.06590 0.06814 0.07390 Eigenvalues --- 0.07840 0.07897 0.08279 0.08410 0.08678 Eigenvalues --- 0.09427 0.09731 0.14083 0.14949 0.14975 Eigenvalues --- 0.15860 0.19240 0.24302 0.34402 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34470 Eigenvalues --- 0.34498 0.34595 0.35446 0.38308 0.38641 Eigenvalues --- 0.40944 0.467131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.58199 -0.54852 0.15258 0.14958 -0.13622 R13 D18 D33 D36 D39 1 -0.13489 0.11871 -0.11864 0.11673 0.11061 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04379 -0.13622 -0.00001 -0.07718 2 R2 -0.60750 0.58199 -0.00003 0.00240 3 R3 0.00341 0.00029 -0.00002 0.01304 4 R4 0.00251 -0.00511 0.00001 0.01733 5 R5 -0.04375 0.15258 -0.00003 0.01878 6 R6 0.00000 -0.00308 0.00002 0.02024 7 R7 0.60753 -0.54852 -0.00002 0.03046 8 R8 -0.00341 0.00605 0.00001 0.04010 9 R9 -0.00251 0.00967 0.00002 0.04517 10 R10 -0.04427 0.14958 0.00000 0.05273 11 R11 -0.00251 0.00919 0.00000 0.06271 12 R12 -0.00341 0.00605 0.00000 0.06422 13 R13 0.04423 -0.13489 0.00000 0.06590 14 R14 0.00000 -0.00172 0.00000 0.06814 15 R15 0.00251 -0.00567 -0.00001 0.07390 16 R16 0.00341 0.00035 0.00000 0.07840 17 A1 0.09667 -0.09441 -0.00002 0.07897 18 A2 -0.03389 0.03460 0.00000 0.08279 19 A3 -0.01386 0.03720 0.00000 0.08410 20 A4 0.02643 -0.00757 0.00000 0.08678 21 A5 0.00390 -0.07544 0.00001 0.09427 22 A6 -0.01885 0.01930 -0.00002 0.09731 23 A7 -0.00018 -0.00170 0.00002 0.14083 24 A8 -0.00533 0.00161 0.00000 0.14949 25 A9 0.00550 -0.00337 0.00000 0.14975 26 A10 -0.09667 0.09573 0.00001 0.15860 27 A11 0.03391 -0.06117 0.00000 0.19240 28 A12 0.01377 -0.01784 0.00010 0.24302 29 A13 -0.02645 0.01061 0.00000 0.34402 30 A14 -0.00387 0.09602 0.00000 0.34436 31 A15 0.01884 -0.02299 0.00000 0.34436 32 A16 -0.13451 0.10151 0.00000 0.34436 33 A17 0.00005 0.09860 0.00000 0.34440 34 A18 -0.00318 0.00775 0.00000 0.34440 35 A19 0.01744 -0.02341 0.00000 0.34470 36 A20 0.03373 -0.05700 0.00000 0.34498 37 A21 0.02195 -0.02489 0.00000 0.34595 38 A22 0.00019 0.00085 -0.00004 0.35446 39 A23 0.00508 -0.00378 -0.00003 0.38308 40 A24 -0.00527 -0.00082 -0.00001 0.38641 41 A25 0.13451 -0.10122 0.00001 0.40944 42 A26 -0.00005 -0.07169 -0.00003 0.46713 43 A27 0.00318 -0.00103 0.000001000.00000 44 A28 -0.01735 0.03596 0.000001000.00000 45 A29 -0.03380 0.03418 0.000001000.00000 46 A30 -0.02195 0.01935 0.000001000.00000 47 D1 0.05336 -0.04595 0.000001000.00000 48 D2 0.05223 -0.03485 0.000001000.00000 49 D3 0.13807 -0.10524 0.000001000.00000 50 D4 0.13694 -0.09414 0.000001000.00000 51 D5 -0.00439 0.08779 0.000001000.00000 52 D6 -0.00552 0.09889 0.000001000.00000 53 D7 -0.00459 -0.00642 0.000001000.00000 54 D8 -0.00893 -0.00625 0.000001000.00000 55 D9 0.01322 -0.00960 0.000001000.00000 56 D10 -0.01710 -0.00358 0.000001000.00000 57 D11 -0.02144 -0.00341 0.000001000.00000 58 D12 0.00071 -0.00676 0.000001000.00000 59 D13 -0.00183 -0.00520 0.000001000.00000 60 D14 -0.00617 -0.00503 0.000001000.00000 61 D15 0.01598 -0.00838 0.000001000.00000 62 D16 0.05325 -0.04659 0.000001000.00000 63 D17 0.13802 -0.09798 0.000001000.00000 64 D18 -0.00445 0.11871 0.000001000.00000 65 D19 0.05218 -0.05668 0.000001000.00000 66 D20 0.13694 -0.10807 0.000001000.00000 67 D21 -0.00552 0.10862 0.000001000.00000 68 D22 -0.00486 -0.00279 0.000001000.00000 69 D23 -0.00907 0.01826 0.000001000.00000 70 D24 0.01309 0.01619 0.000001000.00000 71 D25 -0.01721 -0.02757 0.000001000.00000 72 D26 -0.02141 -0.00651 0.000001000.00000 73 D27 0.00074 -0.00858 0.000001000.00000 74 D28 -0.00196 -0.02797 0.000001000.00000 75 D29 -0.00616 -0.00691 0.000001000.00000 76 D30 0.01599 -0.00898 0.000001000.00000 77 D31 -0.06344 0.05141 0.000001000.00000 78 D32 -0.06238 0.06290 0.000001000.00000 79 D33 0.01100 -0.11864 0.000001000.00000 80 D34 0.01207 -0.10714 0.000001000.00000 81 D35 -0.14587 0.10524 0.000001000.00000 82 D36 -0.14481 0.11673 0.000001000.00000 83 D37 -0.06340 0.05442 0.000001000.00000 84 D38 0.01102 -0.07925 0.000001000.00000 85 D39 -0.14587 0.11061 0.000001000.00000 86 D40 -0.06235 0.04232 0.000001000.00000 87 D41 0.01206 -0.09135 0.000001000.00000 88 D42 -0.14482 0.09851 0.000001000.00000 RFO step: Lambda0=3.999017367D-10 Lambda=-5.02642847D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149630 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 0.00000 0.00000 -0.00011 -0.00011 2.61055 R2 4.04325 0.00003 0.00000 0.00044 0.00044 4.04369 R3 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02944 R4 2.03003 0.00000 0.00000 0.00002 0.00002 2.03005 R5 2.61057 -0.00002 0.00000 -0.00003 -0.00003 2.61054 R6 2.03408 -0.00002 0.00000 0.00002 0.00002 2.03410 R7 4.04337 0.00003 0.00000 0.00067 0.00067 4.04404 R8 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R10 2.61071 -0.00003 0.00000 -0.00014 -0.00014 2.61057 R11 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R12 2.02945 0.00000 0.00000 -0.00002 -0.00002 2.02944 R13 2.61053 0.00000 0.00000 -0.00001 -0.00001 2.61051 R14 2.03407 -0.00002 0.00000 0.00003 0.00003 2.03409 R15 2.03007 0.00000 0.00000 0.00000 0.00000 2.03007 R16 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02942 A1 1.80463 -0.00001 0.00000 -0.00012 -0.00013 1.80450 A2 2.08780 0.00001 0.00000 0.00020 0.00020 2.08800 A3 2.07455 0.00000 0.00000 -0.00019 -0.00019 2.07436 A4 1.76453 0.00001 0.00000 -0.00011 -0.00011 1.76441 A5 1.59491 0.00000 0.00000 0.00005 0.00005 1.59495 A6 2.00156 0.00000 0.00000 0.00008 0.00008 2.00164 A7 2.12343 0.00006 0.00000 -0.00014 -0.00014 2.12330 A8 2.05004 -0.00003 0.00000 0.00007 0.00007 2.05011 A9 2.04997 -0.00002 0.00000 0.00010 0.00010 2.05007 A10 1.80426 -0.00001 0.00000 0.00010 0.00010 1.80436 A11 2.08837 0.00000 0.00000 -0.00028 -0.00028 2.08809 A12 2.07409 0.00000 0.00000 0.00035 0.00035 2.07443 A13 1.76353 0.00002 0.00000 0.00013 0.00013 1.76366 A14 1.59570 -0.00001 0.00000 -0.00043 -0.00043 1.59527 A15 2.00174 0.00000 0.00000 0.00005 0.00005 2.00179 A16 1.80456 0.00000 0.00000 -0.00021 -0.00021 1.80434 A17 1.59513 -0.00001 0.00000 0.00007 0.00007 1.59521 A18 1.76416 0.00002 0.00000 -0.00022 -0.00022 1.76394 A19 2.07446 0.00001 0.00000 -0.00003 -0.00003 2.07443 A20 2.08789 0.00000 0.00000 0.00013 0.00013 2.08802 A21 2.00167 0.00000 0.00000 0.00008 0.00008 2.00175 A22 2.12336 0.00005 0.00000 -0.00010 -0.00010 2.12327 A23 2.05003 -0.00003 0.00000 0.00005 0.00005 2.05008 A24 2.05008 -0.00003 0.00000 0.00010 0.00010 2.05018 A25 1.80424 0.00000 0.00000 0.00010 0.00010 1.80434 A26 1.59566 -0.00001 0.00000 -0.00032 -0.00032 1.59534 A27 1.76382 0.00000 0.00000 0.00028 0.00028 1.76410 A28 2.07400 0.00000 0.00000 0.00014 0.00014 2.07414 A29 2.08844 0.00000 0.00000 -0.00020 -0.00020 2.08825 A30 2.00163 0.00000 0.00000 0.00003 0.00003 2.00166 D1 1.12886 -0.00001 0.00000 0.00123 0.00123 1.13009 D2 -1.63890 -0.00001 0.00000 0.00112 0.00112 -1.63778 D3 3.07124 -0.00001 0.00000 0.00110 0.00110 3.07234 D4 0.30348 -0.00001 0.00000 0.00099 0.00099 0.30447 D5 -0.60221 0.00000 0.00000 0.00131 0.00131 -0.60090 D6 2.91322 0.00000 0.00000 0.00120 0.00120 2.91443 D7 0.00307 -0.00001 0.00000 -0.00234 -0.00234 0.00073 D8 -2.09334 -0.00001 0.00000 -0.00241 -0.00241 -2.09575 D9 2.17398 -0.00001 0.00000 -0.00240 -0.00240 2.17158 D10 -2.16757 -0.00001 0.00000 -0.00247 -0.00247 -2.17004 D11 2.01920 -0.00001 0.00000 -0.00254 -0.00254 2.01666 D12 0.00333 -0.00001 0.00000 -0.00253 -0.00253 0.00080 D13 2.09990 -0.00001 0.00000 -0.00255 -0.00255 2.09735 D14 0.00349 -0.00001 0.00000 -0.00262 -0.00262 0.00087 D15 -2.01238 -0.00001 0.00000 -0.00261 -0.00261 -2.01499 D16 -1.13167 0.00002 0.00000 0.00099 0.00099 -1.13068 D17 -3.07282 0.00000 0.00000 0.00089 0.00089 -3.07193 D18 0.59997 0.00001 0.00000 0.00065 0.00065 0.60062 D19 1.63610 0.00001 0.00000 0.00109 0.00109 1.63719 D20 -0.30505 0.00000 0.00000 0.00099 0.00099 -0.30406 D21 -2.91544 0.00000 0.00000 0.00075 0.00075 -2.91469 D22 0.00293 -0.00001 0.00000 -0.00232 -0.00232 0.00060 D23 2.09972 -0.00001 0.00000 -0.00237 -0.00237 2.09736 D24 -2.16764 -0.00001 0.00000 -0.00229 -0.00229 -2.16993 D25 2.17364 -0.00001 0.00000 -0.00255 -0.00255 2.17110 D26 -2.01275 0.00000 0.00000 -0.00259 -0.00259 -2.01534 D27 0.00308 -0.00001 0.00000 -0.00251 -0.00251 0.00057 D28 -2.09359 -0.00001 0.00000 -0.00258 -0.00258 -2.09616 D29 0.00320 -0.00001 0.00000 -0.00262 -0.00262 0.00059 D30 2.01903 -0.00001 0.00000 -0.00254 -0.00254 2.01649 D31 1.12902 -0.00002 0.00000 0.00126 0.00126 1.13027 D32 -1.63886 -0.00001 0.00000 0.00107 0.00107 -1.63778 D33 -0.60225 0.00000 0.00000 0.00130 0.00130 -0.60094 D34 2.91306 0.00001 0.00000 0.00112 0.00112 2.91419 D35 3.07094 0.00000 0.00000 0.00089 0.00089 3.07183 D36 0.30306 0.00001 0.00000 0.00071 0.00071 0.30377 D37 -1.13186 0.00002 0.00000 0.00092 0.00092 -1.13094 D38 0.59970 0.00001 0.00000 0.00064 0.00064 0.60034 D39 -3.07339 0.00002 0.00000 0.00060 0.00060 -3.07279 D40 1.63601 0.00002 0.00000 0.00109 0.00109 1.63710 D41 -2.91562 0.00001 0.00000 0.00081 0.00081 -2.91481 D42 -0.30553 0.00001 0.00000 0.00077 0.00077 -0.30475 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004369 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-2.510897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462802 2.100436 1.547590 2 6 0 1.269994 1.242329 0.826142 3 6 0 0.803953 0.575393 -0.290266 4 6 0 -0.709381 -0.715192 0.499587 5 6 0 -0.696075 -0.433294 1.851911 6 6 0 -1.051259 0.810553 2.336698 7 1 0 0.838122 2.552599 2.446487 8 1 0 2.130422 0.832148 1.326194 9 1 0 -0.085844 -1.056325 2.482845 10 1 0 -1.822100 1.362727 1.831769 11 1 0 -0.968672 1.014441 3.387852 12 1 0 -0.271111 2.684705 1.024113 13 1 0 1.438572 -0.132832 -0.789261 14 1 0 0.090865 1.065515 -0.926912 15 1 0 -1.459484 -0.257158 -0.118133 16 1 0 -0.365801 -1.671892 0.153169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412438 1.381436 0.000000 4 C 3.224917 2.802936 2.140014 0.000000 5 C 2.802749 2.779450 2.802937 1.381456 0.000000 6 C 2.139830 2.802931 3.224601 2.412417 1.381424 7 H 1.073933 2.128107 3.376437 4.106536 3.409229 8 H 2.106781 1.076399 2.106748 3.337966 3.141147 9 H 3.337792 3.141141 3.338321 2.106770 1.076395 10 H 2.417799 3.253740 3.466854 2.707507 2.119912 11 H 2.571978 3.409680 4.106521 3.376527 2.128230 12 H 1.074257 2.120058 2.707868 3.467925 3.253884 13 H 3.376460 2.128148 1.073927 2.571765 3.409220 14 H 2.707870 2.120096 1.074259 2.417895 3.253854 15 H 3.468151 3.254254 2.417833 1.074257 2.120115 16 H 4.106270 3.409017 2.572012 1.073931 2.128128 6 7 8 9 10 6 C 0.000000 7 H 2.572263 0.000000 8 H 3.338364 2.425912 0.000000 9 H 2.106803 3.725502 3.133050 0.000000 10 H 1.074265 2.978330 4.019893 3.047998 0.000000 11 H 1.073925 2.552764 3.726667 2.426210 1.808600 12 H 2.417427 1.808590 3.048045 4.019642 2.192145 13 H 4.106197 4.247605 2.425900 3.726037 4.442800 14 H 3.467075 3.761600 3.048071 4.019935 3.370177 15 H 2.707924 4.444210 4.019961 3.048055 2.560788 16 H 3.376417 4.955306 3.725228 2.425838 3.761305 11 12 13 14 15 11 H 0.000000 12 H 2.977186 0.000000 13 H 4.955737 3.761629 0.000000 14 H 4.443244 2.561113 1.808673 0.000000 15 H 3.761620 3.372167 2.977347 2.192527 0.000000 16 H 4.247707 4.443810 2.551987 2.978005 1.808651 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 -1.070349 1.205930 0.178120 2 6 0 -1.389779 -0.000563 -0.414105 3 6 0 -1.069541 -1.206507 0.178780 4 6 0 1.070472 -1.205910 0.178140 5 6 0 1.389670 0.000592 -0.414219 6 6 0 1.069481 1.206507 0.178722 7 1 0 -1.277086 2.123285 -0.340582 8 1 0 -1.566625 -0.000936 -1.475878 9 1 0 1.566424 0.000873 -1.476002 10 1 0 1.095525 1.280210 1.250139 11 1 0 1.275677 2.124440 -0.339155 12 1 0 -1.096620 1.280552 1.249459 13 1 0 -1.275279 -2.124319 -0.339499 14 1 0 -1.095491 -1.280560 1.250169 15 1 0 1.097036 -1.280578 1.249470 16 1 0 1.276707 -2.123266 -0.340755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356172 3.7587925 2.3806024 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 228.8399638869 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) = -231.602802328 A.U. after 9 cycles Convg = 0.7418D-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 0.000009665 0.000038285 0.000055163 2 6 -0.000073065 -0.000014988 -0.000056381 3 6 0.000064243 -0.000048612 0.000009889 4 6 0.000035153 -0.000055630 0.000034257 5 6 -0.000029010 0.000009826 -0.000085157 6 6 0.000005086 0.000026213 0.000057721 7 1 -0.000021117 -0.000004474 0.000019261 8 1 -0.000012074 0.000029069 -0.000024433 9 1 -0.000031996 0.000011679 -0.000007957 10 1 0.000001169 -0.000001636 0.000017791 11 1 0.000016403 0.000008407 0.000005984 12 1 0.000021112 0.000007220 -0.000003538 13 1 0.000000663 0.000005433 -0.000020832 14 1 0.000014374 -0.000003003 0.000005331 15 1 0.000007951 -0.000004741 0.000008232 16 1 -0.000008558 -0.000003047 -0.000015330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085157 RMS 0.000030175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102615 RMS 0.000022651 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 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 --- -0.07906 0.00286 0.01303 0.01736 0.01942 Eigenvalues --- 0.02234 0.03040 0.03897 0.04288 0.05264 Eigenvalues --- 0.06276 0.06421 0.06552 0.06814 0.07380 Eigenvalues --- 0.07839 0.07940 0.08279 0.08397 0.08677 Eigenvalues --- 0.09396 0.09751 0.14124 0.14950 0.14977 Eigenvalues --- 0.15825 0.19236 0.23862 0.34390 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34473 Eigenvalues --- 0.34501 0.34595 0.35434 0.38250 0.38656 Eigenvalues --- 0.40936 0.466081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57522 -0.54845 0.15558 0.15358 -0.13801 R13 D33 D36 D18 D6 1 -0.13688 -0.11789 0.11616 0.11329 0.11297 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04378 -0.13801 -0.00003 -0.07906 2 R2 -0.60745 0.57522 -0.00001 0.00286 3 R3 0.00341 -0.00003 0.00001 0.01303 4 R4 0.00251 -0.00583 -0.00002 0.01736 5 R5 -0.04377 0.15558 -0.00001 0.01942 6 R6 0.00000 -0.00153 0.00004 0.02234 7 R7 0.60756 -0.54845 -0.00004 0.03040 8 R8 -0.00340 0.00606 0.00003 0.03897 9 R9 -0.00251 0.00962 -0.00002 0.04288 10 R10 -0.04425 0.15358 0.00000 0.05264 11 R11 -0.00251 0.00923 0.00000 0.06276 12 R12 -0.00340 0.00600 0.00000 0.06421 13 R13 0.04425 -0.13688 0.00000 0.06552 14 R14 0.00000 -0.00049 -0.00001 0.06814 15 R15 0.00251 -0.00596 -0.00001 0.07380 16 R16 0.00341 -0.00002 0.00001 0.07839 17 A1 0.09665 -0.09316 -0.00001 0.07940 18 A2 -0.03391 0.03643 0.00000 0.08279 19 A3 -0.01381 0.03605 0.00001 0.08397 20 A4 0.02643 -0.00344 0.00000 0.08677 21 A5 0.00391 -0.08355 0.00002 0.09396 22 A6 -0.01884 0.01968 0.00000 0.09751 23 A7 -0.00003 -0.01326 -0.00003 0.14124 24 A8 -0.00540 0.00831 0.00000 0.14950 25 A9 0.00544 0.00094 -0.00001 0.14977 26 A10 -0.09670 0.09432 0.00002 0.15825 27 A11 0.03387 -0.05912 0.00000 0.19236 28 A12 0.01379 -0.02077 0.00016 0.23862 29 A13 -0.02644 0.00617 -0.00001 0.34390 30 A14 -0.00385 0.10105 0.00000 0.34435 31 A15 0.01883 -0.02160 0.00000 0.34436 32 A16 -0.13452 0.09895 0.00000 0.34436 33 A17 0.00007 0.10497 0.00000 0.34440 34 A18 -0.00318 0.00365 0.00000 0.34440 35 A19 0.01738 -0.02534 0.00001 0.34473 36 A20 0.03373 -0.05583 -0.00001 0.34501 37 A21 0.02194 -0.02373 0.00000 0.34595 38 A22 0.00004 -0.00967 -0.00007 0.35434 39 A23 0.00516 0.00015 -0.00004 0.38250 40 A24 -0.00519 0.00541 -0.00002 0.38656 41 A25 0.13450 -0.10279 0.00001 0.40936 42 A26 -0.00002 -0.07539 0.00005 0.46608 43 A27 0.00318 0.00086 0.000001000.00000 44 A28 -0.01738 0.03321 0.000001000.00000 45 A29 -0.03378 0.03797 0.000001000.00000 46 A30 -0.02195 0.01981 0.000001000.00000 47 D1 0.05337 -0.04167 0.000001000.00000 48 D2 0.05224 -0.03000 0.000001000.00000 49 D3 0.13808 -0.09409 0.000001000.00000 50 D4 0.13695 -0.08242 0.000001000.00000 51 D5 -0.00438 0.10131 0.000001000.00000 52 D6 -0.00551 0.11297 0.000001000.00000 53 D7 -0.00469 0.00071 0.000001000.00000 54 D8 -0.00897 0.00504 0.000001000.00000 55 D9 0.01318 0.00184 0.000001000.00000 56 D10 -0.01715 -0.00072 0.000001000.00000 57 D11 -0.02143 0.00360 0.000001000.00000 58 D12 0.00072 0.00041 0.000001000.00000 59 D13 -0.00189 -0.00139 0.000001000.00000 60 D14 -0.00617 0.00294 0.000001000.00000 61 D15 0.01598 -0.00026 0.000001000.00000 62 D16 0.05327 -0.05624 0.000001000.00000 63 D17 0.13802 -0.10206 0.000001000.00000 64 D18 -0.00446 0.11329 0.000001000.00000 65 D19 0.05219 -0.06640 0.000001000.00000 66 D20 0.13694 -0.11222 0.000001000.00000 67 D21 -0.00554 0.10313 0.000001000.00000 68 D22 -0.00476 0.00356 0.000001000.00000 69 D23 -0.00901 0.02399 0.000001000.00000 70 D24 0.01313 0.02405 0.000001000.00000 71 D25 -0.01717 -0.02137 0.000001000.00000 72 D26 -0.02142 -0.00094 0.000001000.00000 73 D27 0.00073 -0.00088 0.000001000.00000 74 D28 -0.00191 -0.01975 0.000001000.00000 75 D29 -0.00616 0.00068 0.000001000.00000 76 D30 0.01599 0.00074 0.000001000.00000 77 D31 -0.06340 0.05754 0.000001000.00000 78 D32 -0.06237 0.06867 0.000001000.00000 79 D33 0.01104 -0.11789 0.000001000.00000 80 D34 0.01208 -0.10677 0.000001000.00000 81 D35 -0.14584 0.10504 0.000001000.00000 82 D36 -0.14481 0.11616 0.000001000.00000 83 D37 -0.06346 0.04111 0.000001000.00000 84 D38 0.01098 -0.09882 0.000001000.00000 85 D39 -0.14591 0.09422 0.000001000.00000 86 D40 -0.06239 0.02891 0.000001000.00000 87 D41 0.01205 -0.11102 0.000001000.00000 88 D42 -0.14483 0.08202 0.000001000.00000 RFO step: Lambda0=1.500080641D-08 Lambda=-4.03547417D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069143 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00005 0.00000 0.00005 0.00005 2.61061 R2 4.04369 -0.00001 0.00000 0.00010 0.00010 4.04380 R3 2.02944 0.00001 0.00000 0.00002 0.00002 2.02946 R4 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R5 2.61054 0.00000 0.00000 0.00009 0.00009 2.61063 R6 2.03410 -0.00003 0.00000 -0.00009 -0.00009 2.03401 R7 4.04404 0.00002 0.00000 -0.00033 -0.00033 4.04371 R8 2.02943 0.00001 0.00000 0.00003 0.00003 2.02946 R9 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R10 2.61057 0.00000 0.00000 0.00005 0.00005 2.61063 R11 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R12 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R13 2.61051 0.00005 0.00000 0.00011 0.00011 2.61062 R14 2.03409 -0.00003 0.00000 -0.00008 -0.00008 2.03401 R15 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R16 2.02942 0.00001 0.00000 0.00004 0.00004 2.02946 A1 1.80450 -0.00002 0.00000 -0.00015 -0.00015 1.80435 A2 2.08800 0.00001 0.00000 0.00017 0.00017 2.08817 A3 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A4 1.76441 0.00000 0.00000 -0.00045 -0.00045 1.76396 A5 1.59495 0.00001 0.00000 0.00025 0.00025 1.59520 A6 2.00164 -0.00001 0.00000 0.00001 0.00001 2.00165 A7 2.12330 0.00010 0.00000 0.00052 0.00052 2.12382 A8 2.05011 -0.00005 0.00000 -0.00023 -0.00023 2.04987 A9 2.05007 -0.00005 0.00000 -0.00015 -0.00015 2.04992 A10 1.80436 -0.00002 0.00000 0.00005 0.00005 1.80441 A11 2.08809 0.00001 0.00000 0.00012 0.00012 2.08821 A12 2.07443 -0.00001 0.00000 -0.00020 -0.00020 2.07423 A13 1.76366 0.00002 0.00000 0.00058 0.00058 1.76424 A14 1.59527 0.00000 0.00000 -0.00013 -0.00013 1.59515 A15 2.00179 -0.00001 0.00000 -0.00020 -0.00020 2.00159 A16 1.80434 -0.00001 0.00000 0.00002 0.00002 1.80437 A17 1.59521 0.00000 0.00000 -0.00006 -0.00006 1.59515 A18 1.76394 0.00001 0.00000 0.00030 0.00030 1.76424 A19 2.07443 0.00000 0.00000 -0.00017 -0.00017 2.07426 A20 2.08802 0.00001 0.00000 0.00017 0.00017 2.08819 A21 2.00175 -0.00001 0.00000 -0.00015 -0.00015 2.00160 A22 2.12327 0.00010 0.00000 0.00061 0.00061 2.12388 A23 2.05008 -0.00004 0.00000 -0.00023 -0.00023 2.04985 A24 2.05018 -0.00005 0.00000 -0.00036 -0.00036 2.04982 A25 1.80434 -0.00002 0.00000 0.00005 0.00005 1.80439 A26 1.59534 0.00000 0.00000 -0.00014 -0.00014 1.59521 A27 1.76410 0.00001 0.00000 -0.00020 -0.00020 1.76390 A28 2.07414 0.00000 0.00000 0.00032 0.00032 2.07446 A29 2.08825 0.00001 0.00000 -0.00017 -0.00017 2.08808 A30 2.00166 0.00000 0.00000 0.00001 0.00001 2.00166 D1 1.13009 -0.00001 0.00000 0.00026 0.00026 1.13034 D2 -1.63778 -0.00001 0.00000 -0.00013 -0.00013 -1.63790 D3 3.07234 -0.00002 0.00000 -0.00033 -0.00033 3.07201 D4 0.30447 -0.00002 0.00000 -0.00071 -0.00071 0.30376 D5 -0.60090 -0.00001 0.00000 0.00005 0.00005 -0.60084 D6 2.91443 -0.00001 0.00000 -0.00033 -0.00033 2.91410 D7 0.00073 0.00000 0.00000 -0.00103 -0.00103 -0.00030 D8 -2.09575 0.00000 0.00000 -0.00133 -0.00133 -2.09708 D9 2.17158 0.00000 0.00000 -0.00128 -0.00128 2.17030 D10 -2.17004 -0.00001 0.00000 -0.00097 -0.00097 -2.17101 D11 2.01666 -0.00001 0.00000 -0.00127 -0.00127 2.01539 D12 0.00080 0.00000 0.00000 -0.00122 -0.00122 -0.00041 D13 2.09735 0.00000 0.00000 -0.00099 -0.00099 2.09637 D14 0.00087 -0.00001 0.00000 -0.00128 -0.00128 -0.00041 D15 -2.01499 0.00000 0.00000 -0.00123 -0.00123 -2.01622 D16 -1.13068 0.00001 0.00000 0.00056 0.00056 -1.13012 D17 -3.07193 0.00000 0.00000 -0.00026 -0.00026 -3.07218 D18 0.60062 0.00000 0.00000 0.00038 0.00038 0.60100 D19 1.63719 0.00001 0.00000 0.00093 0.00093 1.63812 D20 -0.30406 0.00000 0.00000 0.00011 0.00011 -0.30395 D21 -2.91469 0.00000 0.00000 0.00074 0.00074 -2.91395 D22 0.00060 0.00000 0.00000 -0.00081 -0.00081 -0.00021 D23 2.09736 -0.00001 0.00000 -0.00100 -0.00100 2.09635 D24 -2.16993 -0.00002 0.00000 -0.00113 -0.00113 -2.17106 D25 2.17110 0.00001 0.00000 -0.00041 -0.00041 2.17069 D26 -2.01534 0.00000 0.00000 -0.00060 -0.00060 -2.01593 D27 0.00057 0.00000 0.00000 -0.00073 -0.00073 -0.00016 D28 -2.09616 0.00001 0.00000 -0.00057 -0.00057 -2.09674 D29 0.00059 0.00000 0.00000 -0.00076 -0.00076 -0.00018 D30 2.01649 -0.00001 0.00000 -0.00089 -0.00089 2.01559 D31 1.13027 -0.00002 0.00000 -0.00001 -0.00001 1.13027 D32 -1.63778 -0.00001 0.00000 -0.00001 -0.00001 -1.63779 D33 -0.60094 0.00000 0.00000 0.00011 0.00011 -0.60084 D34 2.91419 0.00000 0.00000 0.00010 0.00010 2.91429 D35 3.07183 -0.00001 0.00000 0.00046 0.00046 3.07229 D36 0.30377 0.00000 0.00000 0.00046 0.00046 0.30423 D37 -1.13094 0.00002 0.00000 0.00091 0.00091 -1.13003 D38 0.60034 0.00001 0.00000 0.00088 0.00088 0.60122 D39 -3.07279 0.00002 0.00000 0.00120 0.00120 -3.07159 D40 1.63710 0.00002 0.00000 0.00094 0.00094 1.63804 D41 -2.91481 0.00001 0.00000 0.00091 0.00091 -2.91390 D42 -0.30475 0.00002 0.00000 0.00123 0.00123 -0.30353 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-1.942903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462440 2.100701 1.547367 2 6 0 1.269717 1.242460 0.826119 3 6 0 0.804349 0.574844 -0.290223 4 6 0 -0.709465 -0.715113 0.499266 5 6 0 -0.696356 -0.433233 1.851622 6 6 0 -1.051084 0.810516 2.337162 7 1 0 0.837473 2.552997 2.446331 8 1 0 2.130297 0.832926 1.326337 9 1 0 -0.086434 -1.056592 2.482457 10 1 0 -1.822212 1.363178 1.833260 11 1 0 -0.967342 1.013936 3.388335 12 1 0 -0.271563 2.684711 1.023761 13 1 0 1.439437 -0.133198 -0.788913 14 1 0 0.091591 1.064713 -0.927396 15 1 0 -1.459272 -0.256653 -0.118472 16 1 0 -0.366573 -1.672044 0.152770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381474 0.000000 3 C 2.412856 1.381484 0.000000 4 C 3.225009 2.802871 2.139839 0.000000 5 C 2.802891 2.779397 2.802826 1.381483 0.000000 6 C 2.139885 2.802846 3.225108 2.412905 1.381481 7 H 1.073945 2.128245 3.376820 4.106655 3.409380 8 H 2.106622 1.076352 2.106659 3.338371 3.141504 9 H 3.338286 3.141375 3.338087 2.106614 1.076352 10 H 2.417707 3.254064 3.468353 2.708697 2.120137 11 H 2.571867 3.409047 4.106516 3.376807 2.128195 12 H 1.074240 2.120070 2.708446 3.467803 3.253825 13 H 3.376837 2.128278 1.073942 2.572121 3.409407 14 H 2.708367 2.119998 1.074238 2.417609 3.253866 15 H 3.467724 3.253763 2.417615 1.074242 2.120022 16 H 4.106795 3.409572 2.572120 1.073942 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.571926 0.000000 8 H 3.338181 2.425783 0.000000 9 H 2.106597 3.726129 3.133813 0.000000 10 H 1.074240 2.977490 4.020008 3.047896 0.000000 11 H 1.073944 2.552144 3.725583 2.425633 1.808599 12 H 2.417703 1.808595 3.047884 4.019878 2.192316 13 H 4.106779 4.247917 2.425894 3.725963 4.444467 14 H 3.468092 3.762095 3.047846 4.019792 3.372380 15 H 2.708432 4.443802 4.019908 3.047855 2.562193 16 H 3.376866 4.955917 3.726459 2.425840 3.762380 11 12 13 14 15 11 H 0.000000 12 H 2.977719 0.000000 13 H 4.955592 3.762170 0.000000 14 H 4.444035 2.561892 1.808551 0.000000 15 H 3.762191 3.371494 2.977792 2.192154 0.000000 16 H 4.247857 4.443981 2.552741 2.977669 1.808562 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 -1.069883 1.206438 0.178485 2 6 0 -1.389687 0.000094 -0.413908 3 6 0 -1.069976 -1.206419 0.178216 4 6 0 1.069863 -1.206480 0.178442 5 6 0 1.389709 -0.000096 -0.413869 6 6 0 1.070003 1.206425 0.178234 7 1 0 -1.276103 2.124021 -0.340044 8 1 0 -1.566954 0.000245 -1.475563 9 1 0 1.566860 -0.000183 -1.475543 10 1 0 1.096347 1.281309 1.249537 11 1 0 1.276041 2.123803 -0.340728 12 1 0 -1.095970 1.280881 1.249825 13 1 0 -1.276399 -2.123896 -0.340413 14 1 0 -1.096247 -1.281011 1.249539 15 1 0 1.095908 -1.280884 1.249787 16 1 0 1.276342 -2.124054 -0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346433 3.7591407 2.3802510 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 228.8327819048 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) = -231.602802457 A.U. after 9 cycles Convg = 0.9485D-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 0.000026507 -0.000030838 -0.000028120 2 6 0.000002498 0.000032306 -0.000011929 3 6 -0.000005225 0.000029980 0.000022536 4 6 -0.000020402 0.000025780 0.000029976 5 6 -0.000022989 0.000009619 0.000001732 6 6 0.000017657 -0.000041713 -0.000013861 7 1 0.000004837 -0.000006359 -0.000010592 8 1 0.000009496 -0.000007778 0.000005906 9 1 0.000006210 -0.000011120 0.000008415 10 1 -0.000000674 0.000001873 -0.000006766 11 1 -0.000012055 -0.000010832 -0.000005174 12 1 -0.000004480 0.000004496 -0.000002298 13 1 0.000001430 -0.000001358 0.000018552 14 1 -0.000008288 -0.000000388 -0.000011106 15 1 -0.000008191 -0.000002825 -0.000007515 16 1 0.000013669 0.000009158 0.000010244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041713 RMS 0.000015775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050796 RMS 0.000012603 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07886 0.00116 0.01348 0.01624 0.01963 Eigenvalues --- 0.02134 0.03308 0.03863 0.04236 0.05264 Eigenvalues --- 0.06276 0.06422 0.06541 0.06767 0.07381 Eigenvalues --- 0.07839 0.07954 0.08279 0.08367 0.08676 Eigenvalues --- 0.09401 0.09758 0.14240 0.14955 0.14979 Eigenvalues --- 0.15816 0.19239 0.23921 0.34389 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34480 Eigenvalues --- 0.34504 0.34596 0.35473 0.38249 0.38665 Eigenvalues --- 0.40936 0.469111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 R10 R1 1 0.57267 -0.55298 0.15365 0.15192 -0.13982 R13 D33 D18 D36 D21 1 -0.13793 -0.11838 0.11685 0.11427 0.10944 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04376 -0.13982 0.00001 -0.07886 2 R2 -0.60756 0.57267 0.00000 0.00116 3 R3 0.00341 -0.00026 0.00001 0.01348 4 R4 0.00251 -0.00536 0.00000 0.01624 5 R5 -0.04377 0.15365 -0.00001 0.01963 6 R6 0.00000 0.00013 0.00000 0.02134 7 R7 0.60750 -0.55298 0.00003 0.03308 8 R8 -0.00341 0.00582 0.00000 0.03863 9 R9 -0.00251 0.00937 -0.00001 0.04236 10 R10 -0.04425 0.15192 -0.00001 0.05264 11 R11 -0.00251 0.00927 0.00000 0.06276 12 R12 -0.00341 0.00568 0.00000 0.06422 13 R13 0.04425 -0.13793 -0.00001 0.06541 14 R14 0.00000 0.00094 0.00001 0.06767 15 R15 0.00251 -0.00536 0.00000 0.07381 16 R16 0.00341 -0.00028 0.00000 0.07839 17 A1 0.09668 -0.09199 -0.00001 0.07954 18 A2 -0.03388 0.03385 0.00000 0.08279 19 A3 -0.01380 0.03814 0.00001 0.08367 20 A4 0.02645 -0.00714 0.00000 0.08676 21 A5 0.00385 -0.08032 0.00000 0.09401 22 A6 -0.01883 0.01995 0.00000 0.09758 23 A7 0.00001 -0.01671 0.00004 0.14240 24 A8 -0.00542 0.01044 0.00001 0.14955 25 A9 0.00540 0.00300 0.00000 0.14979 26 A10 -0.09666 0.09655 0.00000 0.15816 27 A11 0.03390 -0.06017 0.00000 0.19239 28 A12 0.01382 -0.02024 -0.00004 0.23921 29 A13 -0.02644 0.00641 0.00001 0.34389 30 A14 -0.00389 0.09927 0.00000 0.34434 31 A15 0.01884 -0.02156 0.00000 0.34436 32 A16 -0.13451 0.10106 0.00000 0.34436 33 A17 0.00008 0.10441 0.00000 0.34440 34 A18 -0.00320 0.00263 0.00000 0.34440 35 A19 0.01736 -0.02585 -0.00001 0.34480 36 A20 0.03380 -0.05583 0.00001 0.34504 37 A21 0.02195 -0.02362 0.00000 0.34596 38 A22 -0.00002 -0.01305 0.00003 0.35473 39 A23 0.00517 0.00202 0.00001 0.38249 40 A24 -0.00515 0.00743 0.00000 0.38665 41 A25 0.13453 -0.10044 0.00000 0.40936 42 A26 -0.00011 -0.07382 -0.00009 0.46911 43 A27 0.00321 -0.00105 0.000001000.00000 44 A28 -0.01738 0.03589 0.000001000.00000 45 A29 -0.03375 0.03446 0.000001000.00000 46 A30 -0.02194 0.01973 0.000001000.00000 47 D1 0.05326 -0.04033 0.000001000.00000 48 D2 0.05217 -0.03140 0.000001000.00000 49 D3 0.13802 -0.09777 0.000001000.00000 50 D4 0.13693 -0.08885 0.000001000.00000 51 D5 -0.00445 0.09742 0.000001000.00000 52 D6 -0.00553 0.10635 0.000001000.00000 53 D7 -0.00473 -0.00564 0.000001000.00000 54 D8 -0.00899 -0.00495 0.000001000.00000 55 D9 0.01316 -0.00822 0.000001000.00000 56 D10 -0.01717 -0.00319 0.000001000.00000 57 D11 -0.02142 -0.00250 0.000001000.00000 58 D12 0.00073 -0.00576 0.000001000.00000 59 D13 -0.00191 -0.00446 0.000001000.00000 60 D14 -0.00616 -0.00376 0.000001000.00000 61 D15 0.01599 -0.00703 0.000001000.00000 62 D16 0.05330 -0.05203 0.000001000.00000 63 D17 0.13806 -0.09923 0.000001000.00000 64 D18 -0.00440 0.11685 0.000001000.00000 65 D19 0.05219 -0.05944 0.000001000.00000 66 D20 0.13694 -0.10664 0.000001000.00000 67 D21 -0.00552 0.10944 0.000001000.00000 68 D22 -0.00471 -0.00217 0.000001000.00000 69 D23 -0.00897 0.01791 0.000001000.00000 70 D24 0.01319 0.01787 0.000001000.00000 71 D25 -0.01717 -0.02720 0.000001000.00000 72 D26 -0.02142 -0.00712 0.000001000.00000 73 D27 0.00073 -0.00716 0.000001000.00000 74 D28 -0.00191 -0.02585 0.000001000.00000 75 D29 -0.00616 -0.00578 0.000001000.00000 76 D30 0.01599 -0.00582 0.000001000.00000 77 D31 -0.06339 0.05745 0.000001000.00000 78 D32 -0.06233 0.06654 0.000001000.00000 79 D33 0.01102 -0.11838 0.000001000.00000 80 D34 0.01207 -0.10929 0.000001000.00000 81 D35 -0.14587 0.10518 0.000001000.00000 82 D36 -0.14481 0.11427 0.000001000.00000 83 D37 -0.06336 0.04702 0.000001000.00000 84 D38 0.01105 -0.08881 0.000001000.00000 85 D39 -0.14584 0.10251 0.000001000.00000 86 D40 -0.06232 0.03682 0.000001000.00000 87 D41 0.01209 -0.09900 0.000001000.00000 88 D42 -0.14480 0.09232 0.000001000.00000 RFO step: Lambda0=2.723879476D-09 Lambda=-8.05709662D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033326 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00005 0.00000 -0.00009 -0.00009 2.61052 R2 4.04380 0.00003 0.00000 0.00016 0.00016 4.04396 R3 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R4 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R5 2.61063 -0.00003 0.00000 -0.00011 -0.00011 2.61052 R6 2.03401 0.00001 0.00000 0.00006 0.00006 2.03407 R7 4.04371 0.00001 0.00000 0.00025 0.00025 4.04396 R8 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03005 R10 2.61063 -0.00004 0.00000 -0.00015 -0.00015 2.61048 R11 2.03002 0.00001 0.00000 0.00003 0.00003 2.03005 R12 2.02946 -0.00001 0.00000 -0.00003 -0.00003 2.02943 R13 2.61062 -0.00005 0.00000 -0.00008 -0.00008 2.61055 R14 2.03401 0.00001 0.00000 0.00006 0.00006 2.03407 R15 2.03002 0.00000 0.00000 0.00002 0.00002 2.03004 R16 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 A1 1.80435 0.00001 0.00000 0.00006 0.00006 1.80441 A2 2.08817 -0.00001 0.00000 -0.00004 -0.00004 2.08813 A3 2.07436 0.00000 0.00000 -0.00003 -0.00003 2.07433 A4 1.76396 0.00000 0.00000 -0.00002 -0.00002 1.76394 A5 1.59520 -0.00001 0.00000 0.00009 0.00009 1.59529 A6 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A7 2.12382 -0.00003 0.00000 -0.00010 -0.00010 2.12372 A8 2.04987 0.00001 0.00000 0.00004 0.00004 2.04991 A9 2.04992 0.00001 0.00000 0.00000 0.00000 2.04992 A10 1.80441 0.00001 0.00000 0.00009 0.00009 1.80450 A11 2.08821 -0.00001 0.00000 -0.00025 -0.00025 2.08796 A12 2.07423 0.00001 0.00000 0.00030 0.00030 2.07453 A13 1.76424 0.00000 0.00000 -0.00017 -0.00017 1.76406 A14 1.59515 -0.00001 0.00000 -0.00013 -0.00013 1.59502 A15 2.00159 0.00000 0.00000 0.00007 0.00007 2.00166 A16 1.80437 0.00001 0.00000 0.00005 0.00005 1.80442 A17 1.59515 0.00000 0.00000 0.00005 0.00005 1.59520 A18 1.76424 -0.00001 0.00000 -0.00032 -0.00032 1.76392 A19 2.07426 0.00001 0.00000 0.00013 0.00013 2.07439 A20 2.08819 -0.00001 0.00000 -0.00008 -0.00008 2.08811 A21 2.00160 0.00000 0.00000 0.00007 0.00007 2.00167 A22 2.12388 -0.00003 0.00000 -0.00016 -0.00016 2.12372 A23 2.04985 0.00001 0.00000 0.00008 0.00008 2.04993 A24 2.04982 0.00001 0.00000 0.00010 0.00010 2.04992 A25 1.80439 0.00001 0.00000 0.00011 0.00011 1.80450 A26 1.59521 -0.00001 0.00000 -0.00008 -0.00008 1.59513 A27 1.76390 0.00001 0.00000 0.00023 0.00023 1.76413 A28 2.07446 0.00000 0.00000 -0.00001 -0.00001 2.07444 A29 2.08808 -0.00001 0.00000 -0.00009 -0.00009 2.08798 A30 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 D1 1.13034 -0.00001 0.00000 0.00010 0.00010 1.13045 D2 -1.63790 0.00000 0.00000 0.00026 0.00026 -1.63764 D3 3.07201 0.00000 0.00000 0.00009 0.00009 3.07210 D4 0.30376 0.00001 0.00000 0.00025 0.00025 0.30402 D5 -0.60084 -0.00001 0.00000 -0.00003 -0.00003 -0.60087 D6 2.91410 0.00000 0.00000 0.00013 0.00013 2.91423 D7 -0.00030 0.00000 0.00000 -0.00044 -0.00044 -0.00074 D8 -2.09708 0.00000 0.00000 -0.00042 -0.00042 -2.09750 D9 2.17030 0.00000 0.00000 -0.00040 -0.00040 2.16989 D10 -2.17101 0.00000 0.00000 -0.00040 -0.00040 -2.17141 D11 2.01539 0.00000 0.00000 -0.00038 -0.00038 2.01501 D12 -0.00041 0.00000 0.00000 -0.00037 -0.00037 -0.00078 D13 2.09637 0.00000 0.00000 -0.00043 -0.00043 2.09594 D14 -0.00041 0.00000 0.00000 -0.00041 -0.00041 -0.00082 D15 -2.01622 0.00000 0.00000 -0.00040 -0.00040 -2.01662 D16 -1.13012 0.00001 0.00000 0.00036 0.00036 -1.12975 D17 -3.07218 0.00001 0.00000 0.00064 0.00064 -3.07155 D18 0.60100 0.00001 0.00000 0.00036 0.00036 0.60136 D19 1.63812 0.00000 0.00000 0.00021 0.00021 1.63833 D20 -0.30395 0.00000 0.00000 0.00048 0.00048 -0.30346 D21 -2.91395 0.00000 0.00000 0.00021 0.00021 -2.91374 D22 -0.00021 0.00000 0.00000 -0.00053 -0.00053 -0.00074 D23 2.09635 0.00001 0.00000 -0.00037 -0.00037 2.09598 D24 -2.17106 0.00001 0.00000 -0.00033 -0.00033 -2.17139 D25 2.17069 -0.00001 0.00000 -0.00085 -0.00085 2.16984 D26 -2.01593 0.00000 0.00000 -0.00069 -0.00069 -2.01663 D27 -0.00016 0.00000 0.00000 -0.00064 -0.00064 -0.00081 D28 -2.09674 -0.00001 0.00000 -0.00083 -0.00083 -2.09756 D29 -0.00018 0.00000 0.00000 -0.00067 -0.00067 -0.00084 D30 2.01559 0.00000 0.00000 -0.00062 -0.00062 2.01497 D31 1.13027 0.00000 0.00000 0.00018 0.00018 1.13045 D32 -1.63779 0.00000 0.00000 0.00010 0.00010 -1.63769 D33 -0.60084 -0.00001 0.00000 0.00006 0.00006 -0.60078 D34 2.91429 -0.00001 0.00000 -0.00002 -0.00002 2.91427 D35 3.07229 -0.00001 0.00000 -0.00021 -0.00021 3.07208 D36 0.30423 -0.00001 0.00000 -0.00030 -0.00030 0.30394 D37 -1.13003 0.00001 0.00000 0.00027 0.00027 -1.12976 D38 0.60122 0.00000 0.00000 0.00024 0.00024 0.60146 D39 -3.07159 -0.00001 0.00000 -0.00004 -0.00004 -3.07164 D40 1.63804 0.00000 0.00000 0.00035 0.00035 1.63838 D41 -2.91390 0.00000 0.00000 0.00031 0.00031 -2.91358 D42 -0.30353 -0.00001 0.00000 0.00003 0.00003 -0.30349 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.892308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 3.8253 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 3.8253 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3819 58.7798 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6432 121.8577 112.8978 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8519 121.6747 113.0609 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0677 101.7933 111.4172 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3982 110.1977 112.9212 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6863 116.467 106.6489 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6858 125.3233 125.3233 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.449 118.9666 115.7058 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4516 115.7058 118.9666 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3852 100.0 58.7798 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6458 112.8978 121.8577 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8445 113.0609 121.6747 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0834 111.4172 101.7933 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3952 112.9212 110.1977 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6825 106.6489 116.467 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3827 112.6676 56.0801 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3954 109.611 107.4844 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0833 108.1941 106.9044 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8465 109.7593 121.6747 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6445 109.7697 121.8577 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 106.6489 116.467 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6895 125.3233 125.3233 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4476 115.7058 118.9666 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4462 118.9666 115.7058 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3841 56.0801 112.6676 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 107.4844 109.611 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0639 106.9044 108.1941 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8576 121.6747 109.7593 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.638 121.8577 109.7697 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6868 116.467 106.6489 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7639 95.0638 118.7092 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8449 -84.1424 -60.52 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0131 179.597 -122.8023 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4042 0.3908 57.9685 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4258 -0.6998 -1.6147 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9654 -179.9059 179.1561 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0172 2.7805 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1539 -114.0662 -122.5297 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3488 120.1941 121.5412 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3897 -117.4815 -119.5749 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4736 125.6718 117.8955 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0237 -0.0679 1.9663 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1131 118.3288 120.425 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0236 1.4821 -2.1046 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5209 -124.2575 -118.0338 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.751 -118.7092 -95.0638 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0232 122.8023 -179.597 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 1.6147 0.6998 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8574 60.52 84.1424 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4148 -57.9685 -0.3908 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.957 -179.1561 179.9059 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0118 0.0 -2.7805 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1122 122.5297 114.0662 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3926 -121.5412 -120.1941 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3715 119.5749 117.4815 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5045 -117.8955 -125.6718 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0094 -1.9663 0.0679 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1341 -120.425 -118.3288 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0101 2.1046 -1.4821 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4851 118.0338 124.2575 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7596 118.7092 89.9027 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8384 -60.52 -89.3035 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4254 -3.7371 -0.6998 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9765 177.0337 -179.9059 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0294 -120.6483 179.597 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4313 60.1225 0.3908 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7457 -89.9027 -118.7092 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4475 0.6998 3.7371 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9892 -179.597 120.6483 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8526 89.3035 60.52 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9541 179.9059 -177.0337 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3909 -0.3908 -60.1225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462440 2.100701 1.547367 2 6 0 1.269717 1.242460 0.826119 3 6 0 0.804349 0.574844 -0.290223 4 6 0 -0.709465 -0.715113 0.499266 5 6 0 -0.696356 -0.433233 1.851622 6 6 0 -1.051084 0.810516 2.337162 7 1 0 0.837473 2.552997 2.446331 8 1 0 2.130297 0.832926 1.326337 9 1 0 -0.086434 -1.056592 2.482457 10 1 0 -1.822212 1.363178 1.833260 11 1 0 -0.967342 1.013936 3.388335 12 1 0 -0.271563 2.684711 1.023761 13 1 0 1.439437 -0.133198 -0.788913 14 1 0 0.091591 1.064713 -0.927396 15 1 0 -1.459272 -0.256653 -0.118472 16 1 0 -0.366573 -1.672044 0.152770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381474 0.000000 3 C 2.412856 1.381484 0.000000 4 C 3.225009 2.802871 2.139839 0.000000 5 C 2.802891 2.779397 2.802826 1.381483 0.000000 6 C 2.139885 2.802846 3.225108 2.412905 1.381481 7 H 1.073945 2.128245 3.376820 4.106655 3.409380 8 H 2.106622 1.076352 2.106659 3.338371 3.141504 9 H 3.338286 3.141375 3.338087 2.106614 1.076352 10 H 2.417707 3.254064 3.468353 2.708697 2.120137 11 H 2.571867 3.409047 4.106516 3.376807 2.128195 12 H 1.074240 2.120070 2.708446 3.467803 3.253825 13 H 3.376837 2.128278 1.073942 2.572121 3.409407 14 H 2.708367 2.119998 1.074238 2.417609 3.253866 15 H 3.467724 3.253763 2.417615 1.074242 2.120022 16 H 4.106795 3.409572 2.572120 1.073942 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.571926 0.000000 8 H 3.338181 2.425783 0.000000 9 H 2.106597 3.726129 3.133813 0.000000 10 H 1.074240 2.977490 4.020008 3.047896 0.000000 11 H 1.073944 2.552144 3.725583 2.425633 1.808599 12 H 2.417703 1.808595 3.047884 4.019878 2.192316 13 H 4.106779 4.247917 2.425894 3.725963 4.444467 14 H 3.468092 3.762095 3.047846 4.019792 3.372380 15 H 2.708432 4.443802 4.019908 3.047855 2.562193 16 H 3.376866 4.955917 3.726459 2.425840 3.762380 11 12 13 14 15 11 H 0.000000 12 H 2.977719 0.000000 13 H 4.955592 3.762170 0.000000 14 H 4.444035 2.561892 1.808551 0.000000 15 H 3.762191 3.371494 2.977792 2.192154 0.000000 16 H 4.247857 4.443981 2.552741 2.977669 1.808562 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 -1.069883 1.206438 0.178485 2 6 0 -1.389687 0.000094 -0.413908 3 6 0 -1.069976 -1.206419 0.178216 4 6 0 1.069863 -1.206480 0.178442 5 6 0 1.389709 -0.000096 -0.413869 6 6 0 1.070003 1.206425 0.178234 7 1 0 -1.276103 2.124021 -0.340044 8 1 0 -1.566954 0.000245 -1.475563 9 1 0 1.566860 -0.000183 -1.475543 10 1 0 1.096347 1.281309 1.249537 11 1 0 1.276041 2.123803 -0.340728 12 1 0 -1.095970 1.280881 1.249825 13 1 0 -1.276399 -2.123896 -0.340413 14 1 0 -1.096247 -1.281011 1.249539 15 1 0 1.095908 -1.280884 1.249787 16 1 0 1.276342 -2.124054 -0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346433 3.7591407 2.3802510 ********************************************************************** 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 -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03907 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52288 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47660 -0.31351 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43028 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01015 1.07035 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12987 1.16180 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31741 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37357 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47396 1.61233 1.78586 Alpha virt. eigenvalues -- 1.84864 1.86661 1.97391 2.11071 2.63480 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342152 0.439262 -0.105783 -0.020004 -0.033008 0.081124 2 C 0.439262 5.282010 0.439215 -0.033007 -0.086083 -0.033010 3 C -0.105783 0.439215 5.342147 0.081191 -0.033012 -0.020006 4 C -0.020004 -0.033007 0.081191 5.342129 0.439213 -0.105769 5 C -0.033008 -0.086083 -0.033012 0.439213 5.281996 0.439267 6 C 0.081124 -0.033010 -0.020006 -0.105769 0.439267 5.342161 7 H 0.392457 -0.044218 0.003245 0.000120 0.000417 -0.009495 8 H -0.043472 0.407751 -0.043466 0.000474 -0.000293 0.000475 9 H 0.000476 -0.000293 0.000473 -0.043478 0.407756 -0.043479 10 H -0.016281 -0.000075 0.000332 0.000909 -0.054289 0.395182 11 H -0.009495 0.000418 0.000120 0.003246 -0.044227 0.392456 12 H 0.395187 -0.054304 0.000910 0.000332 -0.000076 -0.016285 13 H 0.003245 -0.044210 0.392457 -0.009491 0.000417 0.000120 14 H 0.000909 -0.054319 0.395186 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395181 -0.054315 0.000911 16 H 0.000120 0.000417 -0.009494 0.392456 -0.044211 0.003245 7 8 9 10 11 12 1 C 0.392457 -0.043472 0.000476 -0.016281 -0.009495 0.395187 2 C -0.044218 0.407751 -0.000293 -0.000075 0.000418 -0.054304 3 C 0.003245 -0.043466 0.000473 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043478 0.000909 0.003246 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054289 -0.044227 -0.000076 6 C -0.009495 0.000475 -0.043479 0.395182 0.392456 -0.016285 7 H 0.468320 -0.002369 -0.000007 0.000226 -0.000082 -0.023485 8 H -0.002369 0.469753 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469773 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477410 -0.023485 -0.001576 11 H -0.000082 -0.000007 -0.002370 -0.023485 0.468333 0.000227 12 H -0.023485 0.002374 -0.000006 -0.001576 0.000227 0.477428 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000909 0.000333 0.000120 2 C -0.044210 -0.054319 -0.000074 0.000417 3 C 0.392457 0.395186 -0.016293 -0.009494 4 C -0.009491 -0.016291 0.395181 0.392456 5 C 0.000417 -0.000075 -0.054315 -0.044211 6 C 0.000120 0.000333 0.000911 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468323 -0.023489 0.000227 -0.000081 14 H -0.023489 0.477456 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477463 -0.023488 16 H -0.000081 0.000226 -0.023488 0.468323 Mulliken atomic charges: 1 1 C -0.427222 2 C -0.219480 3 C -0.427222 4 C -0.427212 5 C -0.219478 6 C -0.427230 7 H 0.214962 8 H 0.208753 9 H 0.208746 10 H 0.217638 11 H 0.214960 12 H 0.217630 13 H 0.214950 14 H 0.217629 15 H 0.217621 16 H 0.214955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010728 3 C 0.005357 4 C 0.005365 5 C -0.010732 6 C 0.005368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7138 ZZ= -36.1439 XY= -0.0001 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9301 YY= 3.1801 ZZ= 2.7500 XY= -0.0001 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0000 ZZZ= 1.4131 XYY= -0.0006 XXY= -0.0030 XXZ= -2.2466 XZZ= -0.0002 YZZ= 0.0017 YYZ= -1.4209 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1433 YYYY= -307.7874 ZZZZ= -89.1400 XXXY= -0.0010 XXXZ= 0.0015 YYYX= -0.0042 YYYZ= -0.0009 ZZZX= 0.0007 ZZZY= 0.0008 XXYY= -116.4674 XXZZ= -75.9935 YYZZ= -68.2357 XXYZ= 0.0016 YYXZ= 0.0001 ZZXY= 0.0022 N-N= 2.288327819048D+02 E-N=-9.960109651194D+02 KE= 2.312133860553D+02 1|1|UNPC-CHWS-LAP86|FTS|RHF|3-21G|C6H10|JS4310|28-Oct-2012|0||# opt=qs t2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.46243 97452,2.1007009293,1.5473665397|C,1.269716963,1.2424603355,0.826119497 9|C,0.804348957,0.5748435722,-0.2902225008|C,-0.7094648968,-0.71511252 38,0.4992656581|C,-0.6963560245,-0.4332325374,1.8516222292|C,-1.051083 9303,0.8105155647,2.337162175|H,0.8374726613,2.5529967757,2.4463306813 |H,2.1302971924,0.8329259009,1.3263372769|H,-0.0864338671,-1.056591655 1,2.482457219|H,-1.8222120431,1.3631780405,1.8332602502|H,-0.967342167 9,1.0139355837,3.3883345381|H,-0.2715633411,2.6847114978,1.0237608505| H,1.4394373106,-0.1331975673,-0.7889126212|H,0.0915910066,1.064713078, -0.927396231|H,-1.4592718177,-0.2566525161,-0.1184720153|H,-0.36657290 75,-1.6720438785,0.1527700924||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6028025|RMSD=9.485e-009|RMSF=1.577e-005|Dipole=-0.0431205,0.030433 3,-0.0331759|Quadrupole=-1.1780902,-0.1730421,1.3511323,-2.7806282,1.6 501942,1.5898008|PG=C01 [X(C6H10)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 5 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:19:38 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: \\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Evidence\gauge_TS(QST2)ERRDEFAULTSPIN.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4624397452,2.1007009293,1.5473665397 C,0,1.269716963,1.2424603355,0.8261194979 C,0,0.804348957,0.5748435722,-0.2902225008 C,0,-0.7094648968,-0.7151125238,0.4992656581 C,0,-0.6963560245,-0.4332325374,1.8516222292 C,0,-1.0510839303,0.8105155647,2.337162175 H,0,0.8374726613,2.5529967757,2.4463306813 H,0,2.1302971924,0.8329259009,1.3263372769 H,0,-0.0864338671,-1.0565916551,2.482457219 H,0,-1.8222120431,1.3631780405,1.8332602502 H,0,-0.9673421679,1.0139355837,3.3883345381 H,0,-0.2715633411,2.6847114978,1.0237608505 H,0,1.4394373106,-0.1331975673,-0.7889126212 H,0,0.0915910066,1.064713078,-0.927396231 H,0,-1.4592718177,-0.2566525161,-0.1184720153 H,0,-0.3665729075,-1.6720438785,0.1527700924 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) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3819 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6432 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8519 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0677 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3982 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6863 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6858 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.449 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6458 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8445 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0834 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3952 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6825 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3827 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3954 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0833 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8465 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6445 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6832 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6895 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4476 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4462 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3841 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3985 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0639 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8576 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.638 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6868 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7639 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8449 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0131 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4042 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4258 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9654 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0172 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1539 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3488 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3897 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4736 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0237 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1131 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0236 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5209 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.751 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0232 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4346 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8574 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4148 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.957 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0118 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1122 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3926 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3715 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5045 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0094 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1341 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0101 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4851 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7596 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8384 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4254 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9765 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0294 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4313 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7457 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4475 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9892 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8526 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9541 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3909 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 0.462440 2.100701 1.547367 2 6 0 1.269717 1.242460 0.826119 3 6 0 0.804349 0.574844 -0.290223 4 6 0 -0.709465 -0.715113 0.499266 5 6 0 -0.696356 -0.433233 1.851622 6 6 0 -1.051084 0.810516 2.337162 7 1 0 0.837473 2.552997 2.446331 8 1 0 2.130297 0.832926 1.326337 9 1 0 -0.086434 -1.056592 2.482457 10 1 0 -1.822212 1.363178 1.833260 11 1 0 -0.967342 1.013936 3.388335 12 1 0 -0.271563 2.684711 1.023761 13 1 0 1.439437 -0.133198 -0.788913 14 1 0 0.091591 1.064713 -0.927396 15 1 0 -1.459272 -0.256653 -0.118472 16 1 0 -0.366573 -1.672044 0.152770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381474 0.000000 3 C 2.412856 1.381484 0.000000 4 C 3.225009 2.802871 2.139839 0.000000 5 C 2.802891 2.779397 2.802826 1.381483 0.000000 6 C 2.139885 2.802846 3.225108 2.412905 1.381481 7 H 1.073945 2.128245 3.376820 4.106655 3.409380 8 H 2.106622 1.076352 2.106659 3.338371 3.141504 9 H 3.338286 3.141375 3.338087 2.106614 1.076352 10 H 2.417707 3.254064 3.468353 2.708697 2.120137 11 H 2.571867 3.409047 4.106516 3.376807 2.128195 12 H 1.074240 2.120070 2.708446 3.467803 3.253825 13 H 3.376837 2.128278 1.073942 2.572121 3.409407 14 H 2.708367 2.119998 1.074238 2.417609 3.253866 15 H 3.467724 3.253763 2.417615 1.074242 2.120022 16 H 4.106795 3.409572 2.572120 1.073942 2.128264 6 7 8 9 10 6 C 0.000000 7 H 2.571926 0.000000 8 H 3.338181 2.425783 0.000000 9 H 2.106597 3.726129 3.133813 0.000000 10 H 1.074240 2.977490 4.020008 3.047896 0.000000 11 H 1.073944 2.552144 3.725583 2.425633 1.808599 12 H 2.417703 1.808595 3.047884 4.019878 2.192316 13 H 4.106779 4.247917 2.425894 3.725963 4.444467 14 H 3.468092 3.762095 3.047846 4.019792 3.372380 15 H 2.708432 4.443802 4.019908 3.047855 2.562193 16 H 3.376866 4.955917 3.726459 2.425840 3.762380 11 12 13 14 15 11 H 0.000000 12 H 2.977719 0.000000 13 H 4.955592 3.762170 0.000000 14 H 4.444035 2.561892 1.808551 0.000000 15 H 3.762191 3.371494 2.977792 2.192154 0.000000 16 H 4.247857 4.443981 2.552741 2.977669 1.808562 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 -1.069883 1.206438 0.178485 2 6 0 -1.389687 0.000094 -0.413908 3 6 0 -1.069976 -1.206419 0.178216 4 6 0 1.069863 -1.206480 0.178442 5 6 0 1.389709 -0.000096 -0.413869 6 6 0 1.070003 1.206425 0.178234 7 1 0 -1.276103 2.124021 -0.340044 8 1 0 -1.566954 0.000245 -1.475563 9 1 0 1.566860 -0.000183 -1.475543 10 1 0 1.096347 1.281309 1.249537 11 1 0 1.276041 2.123803 -0.340728 12 1 0 -1.095970 1.280881 1.249825 13 1 0 -1.276399 -2.123896 -0.340413 14 1 0 -1.096247 -1.281011 1.249539 15 1 0 1.095908 -1.280884 1.249787 16 1 0 1.276342 -2.124054 -0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346433 3.7591407 2.3802510 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 228.8327819048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\Evidence\gauge_TS(QST2)ERRDEFAULTSPIN.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) = -231.602802457 A.U. after 1 cycles Convg = 0.1074D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.32D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-14 4.20D-08. 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= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16954 -11.16898 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03907 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62738 -0.61203 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52288 -0.50445 -0.48520 Alpha occ. eigenvalues -- -0.47660 -0.31351 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26438 0.28742 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43028 0.48105 0.53551 Alpha virt. eigenvalues -- 0.59314 0.63306 0.84101 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01015 1.07035 Alpha virt. eigenvalues -- 1.08306 1.09473 1.12987 1.16180 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31741 1.32586 1.32650 Alpha virt. eigenvalues -- 1.36835 1.37297 1.37357 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47396 1.61233 1.78586 Alpha virt. eigenvalues -- 1.84864 1.86661 1.97391 2.11071 2.63480 Alpha virt. eigenvalues -- 2.69572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342152 0.439262 -0.105783 -0.020004 -0.033008 0.081124 2 C 0.439262 5.282010 0.439215 -0.033007 -0.086083 -0.033010 3 C -0.105783 0.439215 5.342147 0.081191 -0.033012 -0.020006 4 C -0.020004 -0.033007 0.081191 5.342129 0.439213 -0.105769 5 C -0.033008 -0.086083 -0.033012 0.439213 5.281996 0.439267 6 C 0.081124 -0.033010 -0.020006 -0.105769 0.439267 5.342161 7 H 0.392457 -0.044218 0.003245 0.000120 0.000417 -0.009495 8 H -0.043472 0.407751 -0.043466 0.000474 -0.000293 0.000475 9 H 0.000476 -0.000293 0.000473 -0.043478 0.407756 -0.043479 10 H -0.016281 -0.000075 0.000332 0.000909 -0.054289 0.395182 11 H -0.009495 0.000418 0.000120 0.003246 -0.044227 0.392456 12 H 0.395187 -0.054304 0.000910 0.000332 -0.000076 -0.016285 13 H 0.003245 -0.044210 0.392457 -0.009491 0.000417 0.000120 14 H 0.000909 -0.054319 0.395186 -0.016291 -0.000075 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395181 -0.054315 0.000911 16 H 0.000120 0.000417 -0.009494 0.392456 -0.044211 0.003245 7 8 9 10 11 12 1 C 0.392457 -0.043472 0.000476 -0.016281 -0.009495 0.395187 2 C -0.044218 0.407751 -0.000293 -0.000075 0.000418 -0.054304 3 C 0.003245 -0.043466 0.000473 0.000332 0.000120 0.000910 4 C 0.000120 0.000474 -0.043478 0.000909 0.003246 0.000332 5 C 0.000417 -0.000293 0.407756 -0.054289 -0.044227 -0.000076 6 C -0.009495 0.000475 -0.043479 0.395182 0.392456 -0.016285 7 H 0.468320 -0.002369 -0.000007 0.000226 -0.000082 -0.023485 8 H -0.002369 0.469753 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469773 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477410 -0.023485 -0.001576 11 H -0.000082 -0.000007 -0.002370 -0.023485 0.468333 0.000227 12 H -0.023485 0.002374 -0.000006 -0.001576 0.000227 0.477428 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000909 0.000333 0.000120 2 C -0.044210 -0.054319 -0.000074 0.000417 3 C 0.392457 0.395186 -0.016293 -0.009494 4 C -0.009491 -0.016291 0.395181 0.392456 5 C 0.000417 -0.000075 -0.054315 -0.044211 6 C 0.000120 0.000333 0.000911 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468323 -0.023489 0.000227 -0.000081 14 H -0.023489 0.477456 -0.001576 0.000226 15 H 0.000227 -0.001576 0.477463 -0.023488 16 H -0.000081 0.000226 -0.023488 0.468323 Mulliken atomic charges: 1 1 C -0.427222 2 C -0.219480 3 C -0.427222 4 C -0.427212 5 C -0.219478 6 C -0.427230 7 H 0.214962 8 H 0.208753 9 H 0.208746 10 H 0.217638 11 H 0.214960 12 H 0.217630 13 H 0.214950 14 H 0.217629 15 H 0.217621 16 H 0.214955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010728 3 C 0.005357 4 C 0.005365 5 C -0.010732 6 C 0.005368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064403 2 C -0.168966 3 C 0.064397 4 C 0.064488 5 C -0.168989 6 C 0.064366 7 H 0.004966 8 H 0.022894 9 H 0.022885 10 H 0.003702 11 H 0.004954 12 H 0.003688 13 H 0.004939 14 H 0.003670 15 H 0.003663 16 H 0.004939 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073057 2 C -0.146071 3 C 0.073006 4 C 0.073090 5 C -0.146103 6 C 0.073022 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): = 587.7862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7138 ZZ= -36.1439 XY= -0.0001 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9301 YY= 3.1801 ZZ= 2.7500 XY= -0.0001 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0000 ZZZ= 1.4131 XYY= -0.0006 XXY= -0.0030 XXZ= -2.2466 XZZ= -0.0002 YZZ= 0.0017 YYZ= -1.4209 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1433 YYYY= -307.7874 ZZZZ= -89.1400 XXXY= -0.0010 XXXZ= 0.0015 YYYX= -0.0042 YYYZ= -0.0009 ZZZX= 0.0007 ZZZY= 0.0008 XXYY= -116.4674 XXZZ= -75.9935 YYZZ= -68.2357 XXYZ= 0.0016 YYXZ= 0.0001 ZZXY= 0.0022 N-N= 2.288327819048D+02 E-N=-9.960109652906D+02 KE= 2.312133861173D+02 Exact polarizability: 63.741 0.001 74.239 0.000 0.001 50.334 Approx polarizability: 59.554 0.001 74.160 0.000 0.002 47.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1011 -4.0811 -0.0011 -0.0010 -0.0009 3.5285 Low frequencies --- 5.2099 155.3480 382.0830 ****** 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 -- -840.1011 155.3480 382.0830 Red. masses -- 8.4533 2.2248 5.3912 Frc consts -- 3.5151 0.0316 0.4637 IR Inten -- 1.6199 0.0000 0.0609 Raman Activ -- 27.0186 0.1941 42.0433 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2526 441.8410 459.2505 Red. masses -- 4.5466 2.1408 2.1535 Frc consts -- 0.4185 0.2462 0.2676 IR Inten -- 0.0000 12.2093 0.0062 Raman Activ -- 21.0774 18.1826 1.7851 Depolar (P) -- 0.7500 0.7500 0.1185 Depolar (U) -- 0.8571 0.8571 0.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.11 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 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 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.48 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.18 10 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.22 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.15 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.19 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 14 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.19 0.06 15 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.22 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.15 7 8 9 A A A Frequencies -- 459.7590 494.2037 858.5073 Red. masses -- 1.7182 1.8141 1.4372 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7715 0.0414 0.1269 Raman Activ -- 0.6397 8.2017 5.1438 Depolar (P) -- 0.7469 0.1992 0.7301 Depolar (U) -- 0.8551 0.3322 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.02 0.00 0.12 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 -0.04 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.08 -0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.08 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.12 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.09 -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 -0.01 11 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.08 0.37 -0.05 -0.12 0.32 -0.04 0.21 -0.08 -0.01 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.08 -0.37 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.27 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4551 872.0673 886.0917 Red. masses -- 1.2604 1.4581 1.0881 Frc consts -- 0.5562 0.6533 0.5034 IR Inten -- 15.8875 71.9100 7.4162 Raman Activ -- 1.1334 6.2418 0.6267 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2669 1085.2332 1105.7470 Red. masses -- 1.2296 1.0422 1.8289 Frc consts -- 0.6976 0.7232 1.3175 IR Inten -- 0.0000 0.0000 2.6496 Raman Activ -- 0.7784 3.8310 7.1659 Depolar (P) -- 0.7500 0.7500 0.0474 Depolar (U) -- 0.8571 0.8571 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2840 1131.0496 1160.6960 Red. masses -- 1.0766 1.9137 1.2595 Frc consts -- 0.7947 1.4424 0.9997 IR Inten -- 0.2037 26.4198 0.1536 Raman Activ -- 0.0001 0.1134 19.2963 Depolar (P) -- 0.7500 0.7500 0.3204 Depolar (U) -- 0.8571 0.8571 0.4853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5591 1188.1861 1198.2042 Red. masses -- 1.2210 1.2185 1.2364 Frc consts -- 0.9723 1.0136 1.0459 IR Inten -- 31.5281 0.0000 0.0000 Raman Activ -- 2.9809 5.4025 6.9385 Depolar (P) -- 0.7500 0.1493 0.7500 Depolar (U) -- 0.8571 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5070 1396.5073 1403.0804 Red. masses -- 1.2707 1.4490 2.0929 Frc consts -- 1.1116 1.6649 2.4275 IR Inten -- 20.3707 3.5450 2.1050 Raman Activ -- 3.2406 7.0413 2.6163 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6430 1423.5592 1582.9741 Red. masses -- 1.8757 1.3470 1.3353 Frc consts -- 2.2209 1.6083 1.9714 IR Inten -- 0.1058 0.0000 10.4121 Raman Activ -- 9.9315 8.8596 0.0170 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0952 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7369 1671.4233 1687.0454 Red. masses -- 1.1984 1.2689 1.5043 Frc consts -- 1.8070 2.0886 2.5225 IR Inten -- 0.0000 0.5778 0.1070 Raman Activ -- 9.3371 3.5415 23.3539 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.03 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.08 0.03 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.09 -0.30 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.10 -0.36 0.06 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.09 -0.30 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.10 -0.37 0.06 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.06 0.24 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.09 -0.31 -0.05 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.09 -0.31 -0.05 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.06 0.24 31 32 33 A A A Frequencies -- 1687.1459 1747.4697 3302.1115 Red. masses -- 1.2413 2.8530 1.0705 Frc consts -- 2.0818 5.1330 6.8775 IR Inten -- 8.4188 0.0000 0.3037 Raman Activ -- 10.6120 22.1868 20.3938 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 -0.05 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 -0.01 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 0.00 0.06 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.00 0.06 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 -0.01 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.01 -0.05 -0.03 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.02 0.15 0.31 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 0.02 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 0.02 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.06 0.29 -0.06 0.01 0.30 -0.08 0.00 0.01 0.20 11 1 -0.02 0.15 0.31 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.06 0.30 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.20 13 1 0.01 -0.16 0.35 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.07 -0.34 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.07 -0.34 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.01 -0.16 0.35 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8575 3307.4605 3309.0400 Red. masses -- 1.0589 1.0815 1.0758 Frc consts -- 6.8062 6.9703 6.9404 IR Inten -- 0.0000 27.4596 31.1772 Raman Activ -- 27.0301 77.3148 2.3508 Depolar (P) -- 0.7500 0.7049 0.7500 Depolar (U) -- 0.8571 0.8269 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.42 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.16 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4812 3324.6371 3379.7467 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8455 6.9325 7.5044 IR Inten -- 30.9621 1.0603 0.0000 Raman Activ -- 0.2800 362.3498 23.4595 Depolar (P) -- 0.7489 0.0786 0.7500 Depolar (U) -- 0.8564 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8565 3396.8018 3403.6353 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5730 7.6028 IR Inten -- 1.5750 12.5112 40.1570 Raman Activ -- 36.1070 92.0531 97.6324 Depolar (P) -- 0.7500 0.7500 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 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98967 480.09409 758.21466 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21763 0.18041 0.11423 Rotational constants (GHZ): 4.53464 3.75914 2.38025 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.1 (Joules/Mol) 95.30212 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.51 549.73 568.68 635.71 660.76 (Kelvin) 661.49 711.05 1235.20 1245.20 1254.71 1274.89 1411.82 1561.41 1590.92 1610.40 1627.33 1669.98 1672.66 1709.53 1723.95 1753.16 2009.26 2018.72 2039.67 2048.18 2277.54 2301.66 2404.80 2427.28 2427.42 2514.22 4751.00 4752.07 4758.69 4760.96 4773.11 4783.41 4862.70 4868.61 4887.23 4897.07 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.560 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257566D-56 -56.589111 -130.301244 Total V=0 0.185245D+14 13.267747 30.550117 Vib (Bot) 0.646770D-69 -69.189250 -159.314136 Vib (Bot) 1 0.130321D+01 0.115014 0.264829 Vib (Bot) 2 0.472520D+00 -0.325580 -0.749675 Vib (Bot) 3 0.452504D+00 -0.344377 -0.792958 Vib (Bot) 4 0.390678D+00 -0.408181 -0.939872 Vib (Bot) 5 0.370590D+00 -0.431107 -0.992660 Vib (Bot) 6 0.370024D+00 -0.431770 -0.994187 Vib (Bot) 7 0.334268D+00 -0.475905 -1.095811 Vib (V=0) 0.465166D+01 0.667608 1.537225 Vib (V=0) 1 0.189583D+01 0.277800 0.639659 Vib (V=0) 2 0.118795D+01 0.074798 0.172229 Vib (V=0) 3 0.117436D+01 0.069801 0.160723 Vib (V=0) 4 0.113453D+01 0.054816 0.126219 Vib (V=0) 5 0.112236D+01 0.050134 0.115437 Vib (V=0) 6 0.112203D+01 0.050003 0.115137 Vib (V=0) 7 0.110144D+01 0.041963 0.096622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136252D+06 5.134342 11.822258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026512 -0.000030838 -0.000028125 2 6 0.000002496 0.000032312 -0.000011925 3 6 -0.000005235 0.000029975 0.000022538 4 6 -0.000020401 0.000025783 0.000029973 5 6 -0.000022987 0.000009625 0.000001740 6 6 0.000017652 -0.000041723 -0.000013866 7 1 0.000004838 -0.000006359 -0.000010590 8 1 0.000009498 -0.000007778 0.000005906 9 1 0.000006209 -0.000011119 0.000008414 10 1 -0.000000673 0.000001874 -0.000006765 11 1 -0.000012053 -0.000010831 -0.000005173 12 1 -0.000004480 0.000004495 -0.000002298 13 1 0.000001434 -0.000001359 0.000018551 14 1 -0.000008288 -0.000000387 -0.000011106 15 1 -0.000008190 -0.000002826 -0.000007515 16 1 0.000013668 0.000009156 0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041723 RMS 0.000015776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050803 RMS 0.000012604 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 --- -0.07805 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04923 0.04996 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08520 0.08741 0.10157 0.13074 0.13197 Eigenvalues --- 0.14246 0.16303 0.22100 0.38556 0.38616 Eigenvalues --- 0.38968 0.39089 0.39275 0.39609 0.39766 Eigenvalues --- 0.39802 0.39881 0.40185 0.40264 0.48010 Eigenvalues --- 0.48495 0.57765 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 R13 1 -0.55524 0.55515 0.15002 0.15001 -0.15001 R1 D41 D21 D6 D34 1 -0.15000 -0.11747 0.11742 0.11742 -0.11739 Angle between quadratic step and forces= 70.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020470 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00005 0.00000 -0.00006 -0.00006 2.61055 R2 4.04380 0.00003 0.00000 0.00018 0.00018 4.04398 R3 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R4 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R5 2.61063 -0.00003 0.00000 -0.00007 -0.00007 2.61055 R6 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R7 4.04371 0.00001 0.00000 0.00027 0.00027 4.04398 R8 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R9 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R10 2.61063 -0.00004 0.00000 -0.00007 -0.00007 2.61055 R11 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R12 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R13 2.61062 -0.00005 0.00000 -0.00007 -0.00007 2.61055 R14 2.03401 0.00001 0.00000 0.00003 0.00003 2.03404 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 A1 1.80435 0.00001 0.00000 0.00006 0.00006 1.80442 A2 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A3 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A4 1.76396 0.00000 0.00000 0.00010 0.00010 1.76406 A5 1.59520 -0.00001 0.00000 -0.00008 -0.00008 1.59512 A6 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A7 2.12382 -0.00003 0.00000 -0.00003 -0.00003 2.12379 A8 2.04987 0.00001 0.00000 0.00002 0.00002 2.04989 A9 2.04992 0.00001 0.00000 -0.00002 -0.00002 2.04989 A10 1.80441 0.00001 0.00000 0.00001 0.00001 1.80442 A11 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A12 2.07423 0.00001 0.00000 0.00016 0.00016 2.07439 A13 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 A14 1.59515 -0.00001 0.00000 -0.00002 -0.00002 1.59512 A15 2.00159 0.00000 0.00000 0.00006 0.00006 2.00165 A16 1.80437 0.00001 0.00000 0.00005 0.00005 1.80442 A17 1.59515 0.00000 0.00000 -0.00003 -0.00003 1.59512 A18 1.76424 -0.00001 0.00000 -0.00018 -0.00018 1.76406 A19 2.07426 0.00001 0.00000 0.00012 0.00012 2.07439 A20 2.08819 -0.00001 0.00000 -0.00009 -0.00009 2.08810 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.12388 -0.00003 0.00000 -0.00009 -0.00009 2.12379 A23 2.04985 0.00001 0.00000 0.00005 0.00005 2.04989 A24 2.04982 0.00001 0.00000 0.00007 0.00007 2.04989 A25 1.80439 0.00001 0.00000 0.00002 0.00002 1.80442 A26 1.59521 -0.00001 0.00000 -0.00008 -0.00008 1.59512 A27 1.76390 0.00001 0.00000 0.00016 0.00016 1.76406 A28 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A29 2.08808 -0.00001 0.00000 0.00002 0.00002 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13034 -0.00001 0.00000 -0.00020 -0.00020 1.13015 D2 -1.63790 0.00000 0.00000 -0.00010 -0.00010 -1.63801 D3 3.07201 0.00000 0.00000 -0.00007 -0.00007 3.07194 D4 0.30376 0.00001 0.00000 0.00003 0.00003 0.30379 D5 -0.60084 -0.00001 0.00000 -0.00015 -0.00015 -0.60100 D6 2.91410 0.00000 0.00000 -0.00006 -0.00006 2.91404 D7 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D8 -2.09708 0.00000 0.00000 0.00039 0.00039 -2.09669 D9 2.17030 0.00000 0.00000 0.00040 0.00040 2.17070 D10 -2.17101 0.00000 0.00000 0.00031 0.00031 -2.17070 D11 2.01539 0.00000 0.00000 0.00040 0.00040 2.01580 D12 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D13 2.09637 0.00000 0.00000 0.00032 0.00032 2.09669 D14 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D15 -2.01622 0.00000 0.00000 0.00042 0.00042 -2.01580 D16 -1.13012 0.00001 0.00000 -0.00003 -0.00003 -1.13015 D17 -3.07218 0.00001 0.00000 0.00024 0.00024 -3.07194 D18 0.60100 0.00001 0.00000 0.00000 0.00000 0.60100 D19 1.63812 0.00000 0.00000 -0.00011 -0.00011 1.63801 D20 -0.30395 0.00000 0.00000 0.00016 0.00016 -0.30379 D21 -2.91395 0.00000 0.00000 -0.00009 -0.00009 -2.91404 D22 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D23 2.09635 0.00001 0.00000 0.00033 0.00033 2.09669 D24 -2.17106 0.00001 0.00000 0.00036 0.00036 -2.17070 D25 2.17069 -0.00001 0.00000 0.00001 0.00001 2.17070 D26 -2.01593 0.00000 0.00000 0.00014 0.00014 -2.01580 D27 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D28 -2.09674 -0.00001 0.00000 0.00005 0.00005 -2.09669 D29 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D30 2.01559 0.00000 0.00000 0.00020 0.00020 2.01580 D31 1.13027 0.00000 0.00000 -0.00012 -0.00012 1.13015 D32 -1.63779 0.00000 0.00000 -0.00022 -0.00022 -1.63801 D33 -0.60084 -0.00001 0.00000 -0.00016 -0.00016 -0.60100 D34 2.91429 -0.00001 0.00000 -0.00025 -0.00025 2.91403 D35 3.07229 -0.00001 0.00000 -0.00035 -0.00035 3.07194 D36 0.30423 -0.00001 0.00000 -0.00044 -0.00044 0.30379 D37 -1.13003 0.00001 0.00000 -0.00012 -0.00012 -1.13015 D38 0.60122 0.00000 0.00000 -0.00023 -0.00023 0.60100 D39 -3.07159 -0.00001 0.00000 -0.00035 -0.00035 -3.07194 D40 1.63804 0.00000 0.00000 -0.00003 -0.00003 1.63801 D41 -2.91390 0.00000 0.00000 -0.00014 -0.00014 -2.91404 D42 -0.30353 -0.00001 0.00000 -0.00026 -0.00026 -0.30379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.324097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1399 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! 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) 103.3819 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6432 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8519 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0677 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3982 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6858 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.449 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3852 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6458 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8445 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0834 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3952 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6825 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3827 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3954 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0833 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8465 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6445 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6832 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6895 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4476 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4462 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3841 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3985 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0639 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8576 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.638 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6868 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7639 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8449 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0131 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4042 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4258 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9654 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0172 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1539 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3488 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3897 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4736 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0237 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1131 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0236 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5209 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.751 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0232 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4346 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8574 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4148 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.957 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0118 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1122 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3926 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3715 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5045 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0094 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1341 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0101 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4851 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7596 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8384 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4254 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9765 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0294 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4313 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7457 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4475 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9892 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8526 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9541 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP86|Freq|RHF|3-21G|C6H10|JS4310|28-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.4624397452,2.1007009293,1.5473665397|C,1.269716963,1.2 424603355,0.8261194979|C,0.804348957,0.5748435722,-0.2902225008|C,-0.7 094648968,-0.7151125238,0.4992656581|C,-0.6963560245,-0.4332325374,1.8 516222292|C,-1.0510839303,0.8105155647,2.337162175|H,0.8374726613,2.55 29967757,2.4463306813|H,2.1302971924,0.8329259009,1.3263372769|H,-0.08 64338671,-1.0565916551,2.482457219|H,-1.8222120431,1.3631780405,1.8332 602502|H,-0.9673421679,1.0139355837,3.3883345381|H,-0.2715633411,2.684 7114978,1.0237608505|H,1.4394373106,-0.1331975673,-0.7889126212|H,0.09 15910066,1.064713078,-0.927396231|H,-1.4592718177,-0.2566525161,-0.118 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:20:11 2012.