Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 08-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Boat\RSG_OptandFreq_Boat_QST2 _Try2.chk -------------------------------------------------- # opt=(qst2,noeigen) freq rhf/3-21g nosymm pop=nbo -------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 7/30=1/1,2,3,16; 1/5=1,11=1,18=20,27=202/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/5=1,11=1,18=20,27=202/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1,7; 99/9=1/99; ------- BoatOpt ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -5.9785 3.50721 0.97379 C -5.06109 3.56052 0.00747 C -4.30389 2.27502 -0.3743 C -3.19057 1.91488 0.63939 C -3.09626 2.90073 1.77156 C -3.81218 2.85369 2.89562 H -6.5404 4.38872 1.27721 H -4.85425 4.48232 -0.49493 H -2.36633 3.7024 1.64238 H -3.69371 3.59363 3.68282 H -4.55021 2.07294 3.07052 H -6.20187 2.58441 1.50273 H -3.86843 2.38477 -1.37623 H -5.00666 1.43077 -0.4267 H -3.39958 0.91091 1.03656 H -2.22523 1.85321 0.11993 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.19057 1.91488 0.63939 C -3.09626 2.90073 1.77156 C -3.81218 2.85369 2.89562 C -5.9785 3.50721 0.97379 C -5.06109 3.56052 0.00747 C -4.30389 2.27502 -0.3743 H -3.39958 0.91091 1.03656 H -2.36633 3.7024 1.64238 H -4.85425 4.48232 -0.49493 H -3.86843 2.38477 -1.37623 H -5.00666 1.43077 -0.4267 H -2.22523 1.85321 0.11993 H -3.69371 3.59363 3.68282 H -4.55021 2.07294 3.07052 H -6.20187 2.58441 1.50273 H -6.5404 4.38872 1.27721 Iteration 1 RMS(Cart)= 0.08120603 RMS(Int)= 0.59694099 Iteration 2 RMS(Cart)= 0.05317852 RMS(Int)= 0.58006611 Iteration 3 RMS(Cart)= 0.05487499 RMS(Int)= 0.57024556 Iteration 4 RMS(Cart)= 0.05110590 RMS(Int)= 0.56475674 Iteration 5 RMS(Cart)= 0.04466554 RMS(Int)= 0.56274431 Iteration 6 RMS(Cart)= 0.01440046 RMS(Int)= 0.56253995 Iteration 7 RMS(Cart)= 0.01207341 RMS(Int)= 0.56274441 Iteration 8 RMS(Cart)= 0.01145086 RMS(Int)= 0.56346039 Iteration 9 RMS(Cart)= 0.01110599 RMS(Int)= 0.56471862 Iteration 10 RMS(Cart)= 0.01088290 RMS(Int)= 0.56653746 Iteration 11 RMS(Cart)= 0.00988897 RMS(Int)= 0.56895862 Iteration 12 RMS(Cart)= 0.00881406 RMS(Int)= 0.57174899 Iteration 13 RMS(Cart)= 0.00776056 RMS(Int)= 0.57442785 Iteration 14 RMS(Cart)= 0.00681723 RMS(Int)= 0.57678006 Iteration 15 RMS(Cart)= 0.00559560 RMS(Int)= 0.57886283 Iteration 16 RMS(Cart)= 0.00462740 RMS(Int)= 0.58068876 Iteration 17 RMS(Cart)= 0.00330513 RMS(Int)= 0.58198213 Iteration 18 RMS(Cart)= 0.00205969 RMS(Int)= 0.58272794 Iteration 19 RMS(Cart)= 0.00121450 RMS(Int)= 0.58307292 Iteration 20 RMS(Cart)= 0.00088549 RMS(Int)= 0.58327526 Iteration 21 RMS(Cart)= 0.00072404 RMS(Int)= 0.58341188 Iteration 22 RMS(Cart)= 0.00061470 RMS(Int)= 0.58351333 Iteration 23 RMS(Cart)= 0.00052629 RMS(Int)= 0.58359353 Iteration 24 RMS(Cart)= 0.00045155 RMS(Int)= 0.58365942 Iteration 25 RMS(Cart)= 0.00038798 RMS(Int)= 0.58371477 Iteration 26 RMS(Cart)= 0.00033387 RMS(Int)= 0.58376185 Iteration 27 RMS(Cart)= 0.00028776 RMS(Int)= 0.58380218 Iteration 28 RMS(Cart)= 0.00024840 RMS(Int)= 0.58383687 Iteration 29 RMS(Cart)= 0.00021470 RMS(Int)= 0.58386677 Iteration 30 RMS(Cart)= 0.00018578 RMS(Int)= 0.58389258 Iteration 31 RMS(Cart)= 0.00016090 RMS(Int)= 0.58391489 Iteration 32 RMS(Cart)= 0.00013944 RMS(Int)= 0.58393419 Iteration 33 RMS(Cart)= 0.00012092 RMS(Int)= 0.58395088 Iteration 34 RMS(Cart)= 0.00010491 RMS(Int)= 0.58396534 Iteration 35 RMS(Cart)= 0.00009104 RMS(Int)= 0.58397785 Iteration 36 RMS(Cart)= 0.00007903 RMS(Int)= 0.58398870 Iteration 37 RMS(Cart)= 0.00006861 RMS(Int)= 0.58399809 Iteration 38 RMS(Cart)= 0.00005958 RMS(Int)= 0.58400624 Iteration 39 RMS(Cart)= 0.00005174 RMS(Int)= 0.58401330 Iteration 40 RMS(Cart)= 0.00004494 RMS(Int)= 0.58401942 Iteration 41 RMS(Cart)= 0.00003903 RMS(Int)= 0.58402473 Iteration 42 RMS(Cart)= 0.00003390 RMS(Int)= 0.58402933 Iteration 43 RMS(Cart)= 0.00002945 RMS(Int)= 0.58403333 Iteration 44 RMS(Cart)= 0.00002558 RMS(Int)= 0.58403679 Iteration 45 RMS(Cart)= 0.00002222 RMS(Int)= 0.58403980 Iteration 46 RMS(Cart)= 0.00001930 RMS(Int)= 0.58404241 Iteration 47 RMS(Cart)= 0.00001676 RMS(Int)= 0.58404467 Iteration 48 RMS(Cart)= 0.00001456 RMS(Int)= 0.58404664 Iteration 49 RMS(Cart)= 0.00001265 RMS(Int)= 0.58404835 Iteration 50 RMS(Cart)= 0.00001099 RMS(Int)= 0.58404983 Iteration 51 RMS(Cart)= 0.00000954 RMS(Int)= 0.58405111 Iteration 52 RMS(Cart)= 0.00000829 RMS(Int)= 0.58405223 Iteration 53 RMS(Cart)= 0.00000720 RMS(Int)= 0.58405320 Iteration 54 RMS(Cart)= 0.00000625 RMS(Int)= 0.58405404 Iteration 55 RMS(Cart)= 0.00000543 RMS(Int)= 0.58405477 Iteration 56 RMS(Cart)= 0.00000472 RMS(Int)= 0.58405540 Iteration 57 RMS(Cart)= 0.00000410 RMS(Int)= 0.58405595 Iteration 58 RMS(Cart)= 0.00000356 RMS(Int)= 0.58405643 Iteration 59 RMS(Cart)= 0.00000309 RMS(Int)= 0.58405685 Iteration 60 RMS(Cart)= 0.00000268 RMS(Int)= 0.58405721 Iteration 61 RMS(Cart)= 0.00000233 RMS(Int)= 0.58405752 Iteration 62 RMS(Cart)= 0.00000202 RMS(Int)= 0.58405779 Iteration 63 RMS(Cart)= 0.00000176 RMS(Int)= 0.58405803 Iteration 64 RMS(Cart)= 0.00000153 RMS(Int)= 0.58405823 Iteration 65 RMS(Cart)= 0.00000133 RMS(Int)= 0.58405841 Iteration 66 RMS(Cart)= 0.00000115 RMS(Int)= 0.58405857 Iteration 67 RMS(Cart)= 0.00000100 RMS(Int)= 0.58405870 Iteration 68 RMS(Cart)= 0.00000087 RMS(Int)= 0.58405882 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.58405892 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.58405901 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.58405908 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.58405915 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.58405921 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.58405926 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.58405930 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.58405934 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.58405937 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6705 0.1613 0.1505 0.9332 2 5.6101 4.2558 -1.3423 -1.3544 1.0090 3 2.0570 2.0676 0.0106 0.0106 1.0000 4 2.0538 2.0643 0.0105 0.0105 1.0000 5 2.9102 2.7255 -0.1951 -0.1847 0.9466 6 2.0220 2.0427 0.0207 0.0207 1.0000 7 2.9256 4.2799 1.3423 1.3543 1.0089 8 2.0749 2.0643 -0.0105 -0.0105 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 2.8425 2.6744 -0.1613 -0.1681 1.0426 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0749 2.0659 -0.0089 -0.0089 13 2.5200 2.7220 0.1951 0.2020 1.0354 14 2.0633 2.0427 -0.0207 -0.0207 1.0000 15 2.0538 2.0643 0.0105 0.0105 1.0000 16 2.0570 2.0676 0.0106 0.0106 1.0000 17 1.5467 1.8078 0.2099 0.2612 1.2441 18 2.1232 2.1399 -0.1036 0.0167 -0.1609 19 2.1270 2.0898 -0.1058 -0.0373 0.3521 20 1.9547 2.3326 -0.0332 0.3779 -11.3845 21 1.2111 1.4273 0.3509 0.2162 0.6162 22 2.0329 1.3774 -0.0857 -0.6555 7.6508 23 2.0766 2.1196 0.0550 0.0430 0.7810 24 2.1033 2.0713 -0.0417 -0.0320 0.7662 25 2.1033 2.0896 -0.0133 -0.0137 1.0248 26 1.9665 1.6799 -0.2790 -0.2866 1.0271 27 1.9154 2.0455 0.1058 0.1302 1.2299 28 1.9160 2.1167 0.1036 0.2007 1.9370 29 1.9130 1.9434 0.0339 0.0304 0.8978 30 1.8883 1.5911 -0.2762 -0.2972 1.0758 31 1.8616 1.9818 0.0857 0.1202 1.4032 32 1.9665 1.7719 -0.2099 -0.1946 0.9272 33 1.8883 1.6383 -0.3386 -0.2500 0.7383 34 1.9130 1.9275 0.0208 0.0145 0.6963 35 1.9160 2.0864 0.1055 0.1703 1.6146 36 1.9154 2.0319 0.1039 0.1165 1.1211 37 1.8616 1.9468 0.0857 0.0852 0.9944 38 2.1867 2.1287 -0.0550 -0.0580 1.0534 39 2.0198 2.0669 0.0417 0.0471 1.1292 40 2.0766 2.0857 0.0133 0.0091 0.6812 41 1.4084 1.6544 0.2790 0.2460 0.8817 42 1.9807 1.9632 -0.0339 -0.0176 0.5187 43 1.3358 1.5883 0.2762 0.2525 0.9140 44 2.1270 2.0676 -0.1058 -0.0595 0.5619 45 2.1232 2.0949 -0.1036 -0.0283 0.2731 46 2.0329 1.9841 -0.0857 -0.0489 0.5703 47 1.1335 1.2889 0.1864 0.1554 0.8339 48 -2.0081 -1.7741 0.1794 0.2340 1.3043 49 -3.1397 -1.9242 1.2701 1.2156 0.9570 50 0.0019 1.2960 1.2632 1.2942 1.0245 51 0.0067 -0.2505 -1.3234 -0.2572 0.1943 52 -3.1349 2.9697 1.8112 6.1046 3.3704 53 -0.0468 -0.0120 0.0234 0.0348 1.4876 54 2.0617 2.1439 0.0382 0.0822 2.1509 55 -2.2437 -2.1107 0.0611 0.1330 2.1771 56 -2.2076 -3.0703 2.1646 -0.8628 -0.3986 57 -0.0991 -0.9144 -0.9622 -0.8154 0.8474 58 1.8787 1.1141 -0.9393 -0.7646 0.8140 59 2.1346 2.0602 -2.1364 -0.0744 0.0348 60 -2.0401 -2.0671 1.0200 -0.0270 -0.0264 61 -0.0623 -0.0385 1.0429 0.0238 0.0228 62 -1.3512 -1.2261 0.0779 0.1251 1.6064 63 2.7951 2.9992 0.1694 0.2041 1.2047 64 0.7545 0.4352 -0.3835 -0.3192 0.8325 65 1.7904 1.8361 0.0851 0.0457 0.5376 66 -0.3465 -0.2218 0.1766 0.1247 0.7061 67 -2.3871 -2.7858 -0.3763 -0.3986 1.0594 68 0.0000 -0.0183 -0.0234 -0.0183 0.7826 69 2.1215 2.0971 0.0065 -0.0244 70 -2.1381 -2.1841 -0.0347 -0.0460 1.3241 71 2.1381 2.1188 -0.0382 -0.0194 0.5066 72 -2.0235 -2.0490 -0.0083 -0.0255 73 0.0000 -0.0470 -0.0495 -0.0470 0.9492 74 -2.1215 -2.1414 -0.0611 -0.0198 0.3246 75 0.0000 -0.0260 -0.0312 -0.0260 0.8326 76 2.0235 1.9760 -0.0724 -0.0475 0.6559 77 1.5062 1.3347 -0.1864 -0.1715 0.9200 78 -1.6493 -1.8723 -0.1794 -0.2230 1.2428 79 -0.5995 -0.4319 0.3031 0.1676 0.5529 80 2.5282 2.6443 -2.8315 0.1160 -0.0410 81 -2.6402 -2.8550 -0.2498 -0.2148 0.8601 82 0.4875 0.2212 -0.2428 -0.2664 1.0969 83 -1.1954 -1.2774 -0.0779 -0.0820 1.0521 84 3.1340 2.9322 -0.1694 -0.2018 1.1913 85 -0.0125 0.3622 0.3835 0.3746 0.9770 86 1.9605 1.9303 -0.0851 -0.0302 0.3547 87 0.0067 -0.1433 -0.1766 -0.1500 0.8497 88 -3.1397 -2.7133 0.3763 0.4264 1.1332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4132 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.252 2.9687 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4423 1.54 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0809 1.07 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.2648 1.5481 2.9687 estimate D2E/DX2 ! ! R8 R(3,13) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4152 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(4,16) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R13 R(5,6) 1.4404 1.3335 1.54 estimate D2E/DX2 ! ! R14 R(5,9) 1.0809 1.0919 1.07 estimate D2E/DX2 ! ! R15 R(6,10) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.5812 88.6182 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.6063 121.6516 109.7813 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.7348 121.8702 109.7421 estimate D2E/DX2 ! ! A4 A(6,1,7) 133.6468 111.9938 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 81.7803 69.3911 109.6058 estimate D2E/DX2 ! ! A6 A(7,1,12) 78.9215 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.4437 118.9817 125.2868 estimate D2E/DX2 ! ! A8 A(1,2,8) 118.6772 120.5092 115.7269 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.7265 120.5092 118.9817 estimate D2E/DX2 ! ! A10 A(2,3,4) 96.2503 112.672 80.6954 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.2001 109.7421 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.2778 109.7813 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 111.348 109.6058 113.4871 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.1623 108.1899 76.5353 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.548 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 101.5204 112.672 88.6182 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.8668 108.1899 69.3911 estimate D2E/DX2 ! ! A18 A(3,4,16) 110.4372 109.6058 111.9938 estimate D2E/DX2 ! ! A19 A(5,4,15) 119.5404 109.7813 121.8702 estimate D2E/DX2 ! ! A20 A(5,4,16) 116.4182 109.7421 121.6516 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.5416 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.966 125.2868 118.9817 estimate D2E/DX2 ! ! A23 A(4,5,9) 118.427 115.7269 120.5092 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.5019 118.9817 120.5092 estimate D2E/DX2 ! ! A25 A(1,6,5) 94.7929 80.6954 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 112.4805 113.4871 109.6058 estimate D2E/DX2 ! ! A27 A(1,6,11) 91.0014 76.5353 108.1899 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.4626 121.8702 109.7421 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.0308 121.6516 109.7813 estimate D2E/DX2 ! ! A30 A(10,6,11) 113.678 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 73.848 64.9427 86.3 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -101.6483 -115.0573 -94.4963 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -110.247 -179.8937 -34.3482 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 74.2567 0.1063 144.8556 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -14.3529 0.3841 -151.2698 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 170.1508 -179.6159 27.934 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.6867 -2.6805 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 122.8373 118.1281 122.5068 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -120.9361 -128.5546 -121.5557 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -175.9181 -126.485 121.5557 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -52.3941 -5.6764 -115.9374 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 63.8325 107.6409 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.0413 122.3023 -122.5068 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -118.4347 -116.889 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -2.2081 -3.5717 115.9374 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -70.2497 -77.42 -68.4929 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 171.8439 160.1498 179.5641 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 24.9375 43.2282 -0.7137 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 105.2002 102.58 112.3271 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -12.7062 -19.8502 0.3841 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -159.6126 -136.7718 -179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -1.0489 0.0 -2.6805 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1559 121.5557 122.3023 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -125.1406 -122.5068 -126.485 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 121.3978 122.5068 118.1281 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -117.3973 -115.9374 -116.889 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -2.6939 0.0 -5.6764 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -122.6917 -121.5557 -128.5546 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -1.4869 0.0 -3.5717 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 113.2166 115.9374 107.6409 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 76.4752 86.3 64.9427 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -107.2732 -94.4963 -115.0573 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -24.747 -34.3482 0.3841 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 151.5046 144.8556 -179.6159 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -163.5796 -151.2698 -179.8937 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 12.6721 27.934 0.1063 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -73.1889 -68.4929 -77.42 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 168.0001 179.5641 160.1498 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 20.7519 -0.7137 43.2282 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 110.5986 112.3271 102.58 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -8.2124 0.3841 -19.8502 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -155.4606 -179.8937 -136.7718 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 -5.652906 3.585736 1.246896 2 6 0 -4.971450 3.607872 0.009100 3 6 0 -4.574178 2.389664 -0.652940 4 6 0 -2.952825 1.823980 0.823724 5 6 0 -3.008968 2.906511 1.733562 6 6 0 -4.049769 3.017803 2.723082 7 1 0 -6.703299 3.875151 1.346893 8 1 0 -4.682588 4.562777 -0.406991 9 1 0 -2.210096 3.634487 1.717092 10 1 0 -3.934319 3.756806 3.519260 11 1 0 -4.615180 2.131158 3.025169 12 1 0 -6.094341 2.653160 1.605769 13 1 0 -4.175697 2.479058 -1.666139 14 1 0 -5.099381 1.447179 -0.471363 15 1 0 -3.422472 0.872760 1.088074 16 1 0 -2.001668 1.672023 0.306638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413156 0.000000 3 C 2.490706 1.442273 0.000000 4 C 3.251661 2.814380 2.264801 0.000000 5 C 2.772833 2.704998 2.900415 1.415214 0.000000 6 C 2.252048 2.926324 3.473771 2.497211 1.440418 7 H 1.094114 2.204638 3.277066 4.306631 3.838732 8 H 2.152085 1.080933 2.189672 3.465220 3.182167 9 H 3.475112 3.247002 3.571487 2.151206 1.080933 10 H 2.854198 3.663201 4.436862 3.459054 2.183573 11 H 2.520898 3.377023 3.687410 2.775634 2.202122 12 H 1.092407 2.172949 2.735341 3.341894 3.098394 13 H 3.448573 2.171145 1.092407 2.850257 3.619661 14 H 2.798613 2.217162 1.094114 2.535141 3.370635 15 H 3.515722 3.323305 2.580417 1.093284 2.173427 16 H 4.228229 3.557477 2.837887 1.093237 2.138861 6 7 8 9 10 6 C 0.000000 7 H 3.109688 0.000000 8 H 3.547500 2.762646 0.000000 9 H 2.185569 4.514847 3.389199 0.000000 10 H 1.092407 3.521425 4.077370 2.497141 0.000000 11 H 1.094114 3.196617 4.206785 3.123379 1.830417 12 H 2.358310 1.389643 3.113019 4.007837 3.089527 13 H 4.423954 4.173274 2.486820 4.079811 5.345958 14 H 3.711203 3.431277 3.144012 4.233394 4.755715 15 H 2.769109 4.454791 4.176043 3.081016 3.806622 16 H 3.441663 5.295398 4.006626 2.425714 4.289801 11 12 13 14 15 11 H 0.000000 12 H 2.115443 0.000000 13 H 4.724675 3.796958 0.000000 14 H 3.595555 2.599772 1.829059 0.000000 15 H 2.599703 3.252186 3.276161 2.360895 0.000000 16 H 3.798903 4.404582 3.044594 3.201822 1.807802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3344001 3.4552675 2.2386088 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0059896011 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.498028118 A.U. after 16 cycles Convg = 0.2315D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.19318 -11.18480 -11.18205 -11.17446 -11.16695 Alpha occ. eigenvalues -- -11.15869 -1.06871 -1.02353 -0.92759 -0.87809 Alpha occ. eigenvalues -- -0.77559 -0.73796 -0.64338 -0.61584 -0.59339 Alpha occ. eigenvalues -- -0.56307 -0.52868 -0.51810 -0.49306 -0.48255 Alpha occ. eigenvalues -- -0.42040 -0.29926 -0.27985 Alpha virt. eigenvalues -- 0.11496 0.13370 0.27074 0.27923 0.29675 Alpha virt. eigenvalues -- 0.30152 0.32042 0.35747 0.36134 0.37157 Alpha virt. eigenvalues -- 0.37940 0.39939 0.41122 0.48540 0.53913 Alpha virt. eigenvalues -- 0.57400 0.61210 0.83969 0.89441 0.96554 Alpha virt. eigenvalues -- 0.98647 0.99547 1.01209 1.03215 1.04907 Alpha virt. eigenvalues -- 1.06598 1.07916 1.12985 1.16084 1.21388 Alpha virt. eigenvalues -- 1.23875 1.26252 1.27833 1.28736 1.31227 Alpha virt. eigenvalues -- 1.33543 1.35432 1.37407 1.38018 1.39741 Alpha virt. eigenvalues -- 1.41106 1.42341 1.46286 1.60479 1.61913 Alpha virt. eigenvalues -- 1.79653 1.83761 1.97602 2.05532 2.55111 Alpha virt. eigenvalues -- 2.64303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408314 0.428860 -0.097280 -0.004307 -0.033707 0.082001 2 C 0.428860 5.253448 0.453704 -0.025983 -0.097284 -0.023874 3 C -0.097280 0.453704 5.321645 0.052447 -0.030035 -0.004184 4 C -0.004307 -0.025983 0.052447 5.289441 0.440990 -0.088972 5 C -0.033707 -0.097284 -0.030035 0.440990 5.317829 0.434294 6 C 0.082001 -0.023874 -0.004184 -0.088972 0.434294 5.255456 7 H 0.373031 -0.030568 0.004106 0.000025 0.000295 0.000900 8 H -0.039346 0.398207 -0.040102 0.001114 0.000539 -0.000274 9 H 0.000129 -0.000316 0.000242 -0.038722 0.402920 -0.034104 10 H -0.002519 0.000097 0.000000 0.002371 -0.041465 0.383869 11 H -0.014965 0.000198 -0.000019 0.000380 -0.047021 0.390261 12 H 0.377100 -0.055532 -0.004555 0.000912 -0.001050 -0.023772 13 H 0.003156 -0.044903 0.377719 0.000794 0.000463 -0.000029 14 H -0.001609 -0.042187 0.391246 -0.010547 -0.000134 0.000048 15 H 0.000021 -0.000402 -0.011125 0.390802 -0.048741 -0.000402 16 H 0.000023 0.000163 -0.002442 0.386554 -0.046580 0.002714 7 8 9 10 11 12 1 C 0.373031 -0.039346 0.000129 -0.002519 -0.014965 0.377100 2 C -0.030568 0.398207 -0.000316 0.000097 0.000198 -0.055532 3 C 0.004106 -0.040102 0.000242 0.000000 -0.000019 -0.004555 4 C 0.000025 0.001114 -0.038722 0.002371 0.000380 0.000912 5 C 0.000295 0.000539 0.402920 -0.041465 -0.047021 -0.001050 6 C 0.000900 -0.000274 -0.034104 0.383869 0.390261 -0.023772 7 H 0.536619 -0.002441 0.000003 -0.000176 0.000314 -0.103090 8 H -0.002441 0.456823 0.000022 0.000014 0.000001 0.002758 9 H 0.000003 0.000022 0.447048 -0.001387 0.001618 -0.000004 10 H -0.000176 0.000014 -0.001387 0.471171 -0.025442 0.000672 11 H 0.000314 0.000001 0.001618 -0.025442 0.476122 -0.002990 12 H -0.103090 0.002758 -0.000004 0.000672 -0.002990 0.627401 13 H -0.000103 -0.000726 -0.000004 0.000000 0.000000 0.000170 14 H -0.000112 0.001420 0.000001 -0.000001 -0.000036 0.001111 15 H -0.000003 0.000003 0.001930 0.000003 0.001207 -0.000003 16 H 0.000000 -0.000005 -0.002122 -0.000050 -0.000015 0.000000 13 14 15 16 1 C 0.003156 -0.001609 0.000021 0.000023 2 C -0.044903 -0.042187 -0.000402 0.000163 3 C 0.377719 0.391246 -0.011125 -0.002442 4 C 0.000794 -0.010547 0.390802 0.386554 5 C 0.000463 -0.000134 -0.048741 -0.046580 6 C -0.000029 0.000048 -0.000402 0.002714 7 H -0.000103 -0.000112 -0.000003 0.000000 8 H -0.000726 0.001420 0.000003 -0.000005 9 H -0.000004 0.000001 0.001930 -0.002122 10 H 0.000000 -0.000001 0.000003 -0.000050 11 H 0.000000 -0.000036 0.001207 -0.000015 12 H 0.000170 0.001111 -0.000003 0.000000 13 H 0.487449 -0.027332 0.000070 -0.000065 14 H -0.027332 0.469082 -0.000706 0.000051 15 H 0.000070 -0.000706 0.480770 -0.028359 16 H -0.000065 0.000051 -0.028359 0.481700 Mulliken atomic charges: 1 1 C -0.478902 2 C -0.213631 3 C -0.411368 4 C -0.397299 5 C -0.251314 6 C -0.373934 7 H 0.221200 8 H 0.221994 9 H 0.222745 10 H 0.212842 11 H 0.220384 12 H 0.180870 13 H 0.203341 14 H 0.219705 15 H 0.214934 16 H 0.208433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076832 2 C 0.008363 3 C 0.011678 4 C 0.026069 5 C -0.028570 6 C 0.059292 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5049.5926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1984 Y= -0.9337 Z= -0.0152 Tot= 0.9547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1349 YY= -43.9869 ZZ= -38.1813 XY= 6.6141 XZ= -1.7265 YZ= -0.8624 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6328 YY= -3.2192 ZZ= 2.5864 XY= 6.6141 XZ= -1.7265 YZ= -0.8624 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 496.5579 YYY= -358.5662 ZZZ= -111.9035 XYY= 201.8144 XXY= -149.3018 XXZ= -21.9943 XZZ= 158.0172 YZZ= -108.7295 YYZ= -45.3765 XYZ= 3.3163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4445.4358 YYYY= -2199.3513 ZZZZ= -573.0330 XXXY= 1657.8674 XXXZ= 325.7117 YYYX= 1648.7805 YYYZ= -394.7308 ZZZX= 430.1103 ZZZY= -329.0070 XXYY= -1318.5328 XXZZ= -814.3863 YYZZ= -440.3883 XXYZ= -118.9702 YYXZ= 198.7220 ZZXY= 481.6558 N-N= 2.220059896011D+02 E-N=-9.816388724386D+02 KE= 2.304492285331D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BoatOpt Storage needed: 17286 in NPA, 22391 in NBO ( 268434016 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99845 -11.00995 2 C 1 S Val( 2S) 1.08224 -0.27660 3 C 1 S Ryd( 3S) 0.00153 2.03008 4 C 1 px Val( 2p) 1.14628 -0.04270 5 C 1 px Ryd( 3p) 0.00273 1.27087 6 C 1 py Val( 2p) 1.27413 -0.07826 7 C 1 py Ryd( 3p) 0.00410 1.16666 8 C 1 pz Val( 2p) 1.05829 -0.04850 9 C 1 pz Ryd( 3p) 0.00503 1.04651 10 C 2 S Cor( 1S) 1.99860 -11.00283 11 C 2 S Val( 2S) 0.97560 -0.21667 12 C 2 S Ryd( 3S) 0.00063 1.93602 13 C 2 px Val( 2p) 1.00734 -0.04768 14 C 2 px Ryd( 3p) 0.00328 1.13172 15 C 2 py Val( 2p) 1.15977 -0.03326 16 C 2 py Ryd( 3p) 0.00311 1.30123 17 C 2 pz Val( 2p) 1.04572 -0.03114 18 C 2 pz Ryd( 3p) 0.00543 1.12671 19 C 3 S Cor( 1S) 1.99881 -11.03424 20 C 3 S Val( 2S) 1.09705 -0.29455 21 C 3 S Ryd( 3S) 0.00091 2.00234 22 C 3 px Val( 2p) 1.05848 -0.06125 23 C 3 px Ryd( 3p) 0.00359 1.13051 24 C 3 py Val( 2p) 1.14509 -0.05868 25 C 3 py Ryd( 3p) 0.00356 1.08467 26 C 3 pz Val( 2p) 1.14032 -0.05712 27 C 3 pz Ryd( 3p) 0.00432 1.18916 28 C 4 S Cor( 1S) 1.99867 -11.03210 29 C 4 S Val( 2S) 1.08390 -0.28296 30 C 4 S Ryd( 3S) 0.00117 2.00931 31 C 4 px Val( 2p) 1.13402 -0.05768 32 C 4 px Ryd( 3p) 0.00486 1.24533 33 C 4 py Val( 2p) 1.14194 -0.06067 34 C 4 py Ryd( 3p) 0.00345 1.04971 35 C 4 pz Val( 2p) 1.05569 -0.06100 36 C 4 pz Ryd( 3p) 0.00394 1.08025 37 C 5 S Cor( 1S) 1.99861 -10.99716 38 C 5 S Val( 2S) 0.97067 -0.21928 39 C 5 S Ryd( 3S) 0.00068 1.93133 40 C 5 px Val( 2p) 1.10821 -0.03969 41 C 5 px Ryd( 3p) 0.00383 1.27917 42 C 5 py Val( 2p) 1.13689 -0.05384 43 C 5 py Ryd( 3p) 0.00366 1.22860 44 C 5 pz Val( 2p) 1.05030 -0.04766 45 C 5 pz Ryd( 3p) 0.00421 1.09474 46 C 6 S Cor( 1S) 1.99877 -11.04512 47 C 6 S Val( 2S) 1.09137 -0.29359 48 C 6 S Ryd( 3S) 0.00091 2.02567 49 C 6 px Val( 2p) 1.02570 -0.05196 50 C 6 px Ryd( 3p) 0.00428 1.07961 51 C 6 py Val( 2p) 1.17815 -0.06589 52 C 6 py Ryd( 3p) 0.00341 1.20832 53 C 6 pz Val( 2p) 1.08551 -0.05434 54 C 6 pz Ryd( 3p) 0.00376 1.08788 55 H 7 S Val( 1S) 0.73802 0.16088 56 H 7 S Ryd( 2S) 0.00205 0.98925 57 H 8 S Val( 1S) 0.76967 0.19066 58 H 8 S Ryd( 2S) 0.00098 0.91291 59 H 9 S Val( 1S) 0.76559 0.19125 60 H 9 S Ryd( 2S) 0.00076 0.90736 61 H 10 S Val( 1S) 0.76475 0.16410 62 H 10 S Ryd( 2S) 0.00049 0.93313 63 H 11 S Val( 1S) 0.76980 0.15348 64 H 11 S Ryd( 2S) 0.00073 0.97789 65 H 12 S Val( 1S) 0.78606 0.14363 66 H 12 S Ryd( 2S) 0.00243 1.05621 67 H 13 S Val( 1S) 0.77119 0.15927 68 H 13 S Ryd( 2S) 0.00072 0.94182 69 H 14 S Val( 1S) 0.76556 0.15944 70 H 14 S Ryd( 2S) 0.00068 0.97303 71 H 15 S Val( 1S) 0.77053 0.15411 72 H 15 S Ryd( 2S) 0.00085 0.97320 73 H 16 S Val( 1S) 0.76752 0.15864 74 H 16 S Ryd( 2S) 0.00064 0.94495 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57279 1.99845 4.56095 0.01339 6.57279 C 2 -0.19949 1.99860 4.18843 0.01245 6.19949 C 3 -0.45215 1.99881 4.44095 0.01239 6.45215 C 4 -0.42764 1.99867 4.41555 0.01342 6.42764 C 5 -0.27705 1.99861 4.26607 0.01238 6.27705 C 6 -0.39185 1.99877 4.38072 0.01236 6.39185 H 7 0.25993 0.00000 0.73802 0.00205 0.74007 H 8 0.22934 0.00000 0.76967 0.00098 0.77066 H 9 0.23365 0.00000 0.76559 0.00076 0.76635 H 10 0.23475 0.00000 0.76475 0.00049 0.76525 H 11 0.22947 0.00000 0.76980 0.00073 0.77053 H 12 0.21151 0.00000 0.78606 0.00243 0.78849 H 13 0.22809 0.00000 0.77119 0.00072 0.77191 H 14 0.23376 0.00000 0.76556 0.00068 0.76624 H 15 0.22863 0.00000 0.77053 0.00085 0.77137 H 16 0.23184 0.00000 0.76752 0.00064 0.76816 ======================================================================= * Total * 0.00000 11.99192 33.92136 0.08672 46.00000 Natural Population -------------------------------------------------------- Core 11.99192 ( 99.9327% of 12) Valence 33.92136 ( 99.7687% of 34) Natural Minimal Basis 45.91328 ( 99.8115% of 46) Natural Rydberg Basis 0.08672 ( 0.1885% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.48)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.21)3p( 0.01) C 3 [core]2S( 1.10)2p( 3.34)3p( 0.01) C 4 [core]2S( 1.08)2p( 3.33)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 6 [core]2S( 1.09)2p( 3.29)3p( 0.01) H 7 1S( 0.74) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.79) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.96753 3.03247 6 14 0 3 3 3 0.51 2(2) 1.90 42.96753 3.03247 6 14 0 3 3 3 0.51 3(1) 1.80 42.96753 3.03247 6 14 0 3 3 3 0.51 4(2) 1.80 42.96753 3.03247 6 14 0 3 3 3 0.51 5(1) 1.70 43.64401 2.35599 6 15 0 2 2 3 0.51 6(2) 1.70 43.64401 2.35599 6 15 0 2 2 3 0.51 7(1) 1.60 44.89391 1.10609 6 17 0 0 0 3 0.44 8(2) 1.60 44.27311 1.72689 6 16 0 1 1 3 0.50 9(3) 1.60 44.89391 1.10609 6 17 0 0 0 3 0.44 10(1) 1.50 44.89391 1.10609 6 17 0 0 0 3 0.44 11(2) 1.50 44.27311 1.72689 6 16 0 1 1 3 0.50 12(3) 1.50 44.89391 1.10609 6 17 0 0 0 3 0.44 13(1) 1.60 44.89391 1.10609 6 17 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99179 ( 99.932% of 12) Valence Lewis 32.90211 ( 96.771% of 34) ================== ============================ Total Lewis 44.89391 ( 97.595% of 46) ----------------------------------------------------- Valence non-Lewis 1.05295 ( 2.289% of 46) Rydberg non-Lewis 0.05314 ( 0.116% of 46) ================== ============================ Total non-Lewis 1.10609 ( 2.405% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98865) BD ( 1) C 1 - C 2 ( 49.35%) 0.7025* C 1 s( 37.21%)p 1.69( 62.79%) -0.0002 -0.6095 -0.0258 -0.3978 -0.0161 -0.0437 -0.0150 0.6818 0.0492 ( 50.65%) 0.7117* C 2 s( 34.92%)p 1.86( 65.08%) -0.0001 -0.5909 -0.0079 0.3946 0.0142 0.0079 -0.0265 -0.7026 -0.0212 2. (1.68250) BD ( 1) C 1 - C 6 ( 57.32%) 0.7571* C 1 s( 14.60%)p 5.85( 85.40%) 0.0019 0.3820 -0.0112 0.5672 -0.0306 0.2390 -0.0172 0.6879 -0.0250 ( 42.68%) 0.6533* C 6 s( 6.37%)p14.69( 93.63%) 0.0011 0.2522 -0.0115 -0.6949 0.0332 0.4304 -0.0241 -0.5149 0.0358 3. (1.97820) BD ( 1) C 1 - H 7 ( 62.92%) 0.7932* C 1 s( 28.43%)p 2.52( 71.57%) 0.0000 0.5332 -0.0041 -0.6884 0.0016 0.4802 0.0087 0.1052 0.0091 ( 37.08%) 0.6090* H 7 s(100.00%) 1.0000 -0.0038 4. (1.98260) BD ( 1) C 1 - H 12 ( 60.65%) 0.7788* C 1 s( 19.76%)p 4.06( 80.24%) -0.0001 -0.4443 0.0129 0.2098 0.0071 0.8426 -0.0074 -0.2193 -0.0145 ( 39.35%) 0.6273* H 12 s(100.00%) -1.0000 0.0017 5. (1.98994) BD ( 1) C 2 - C 3 ( 50.05%) 0.7075* C 2 s( 34.19%)p 1.92( 65.81%) 0.0000 0.5847 0.0041 0.2626 0.0110 -0.6819 -0.0055 -0.3505 -0.0332 ( 49.95%) 0.7067* C 3 s( 35.61%)p 1.81( 64.39%) 0.0003 0.5965 0.0175 -0.1944 -0.0179 0.6694 0.0384 0.3952 0.0095 6. (1.68848) BD ( 2) C 2 - C 3 ( 48.49%) 0.6963* C 2 s( 0.32%)p99.99( 99.68%) 0.0009 -0.0566 -0.0032 0.8486 -0.0320 0.0094 0.0042 0.5243 -0.0245 ( 51.51%) 0.7177* C 3 s( 1.79%)p54.98( 98.21%) 0.0007 0.1332 -0.0114 0.8480 -0.0396 -0.1596 0.0094 0.4849 -0.0273 7. (1.98434) BD ( 1) C 2 - H 8 ( 61.64%) 0.7851* C 2 s( 30.58%)p 2.27( 69.42%) -0.0003 0.5529 -0.0107 0.2307 -0.0052 0.7308 -0.0049 -0.3270 0.0030 ( 38.36%) 0.6194* H 8 s(100.00%) 1.0000 0.0016 8. (1.99148) BD ( 1) C 3 - H 13 ( 61.40%) 0.7836* C 3 s( 30.27%)p 2.30( 69.73%) 0.0000 0.5501 -0.0045 0.3552 0.0014 0.0588 -0.0157 -0.7532 -0.0105 ( 38.60%) 0.6213* H 13 s(100.00%) 1.0000 0.0000 9. (1.98760) BD ( 1) C 3 - H 14 ( 61.70%) 0.7855* C 3 s( 32.32%)p 2.09( 67.68%) -0.0001 0.5685 -0.0079 -0.3399 -0.0044 -0.7219 -0.0090 0.1991 -0.0210 ( 38.30%) 0.6189* H 14 s(100.00%) 1.0000 0.0006 10. (1.99008) BD ( 1) C 4 - C 5 ( 49.72%) 0.7051* C 4 s( 35.56%)p 1.81( 64.44%) 0.0003 0.5960 0.0214 -0.0543 0.0082 0.6185 0.0339 0.5066 0.0309 ( 50.28%) 0.7091* C 5 s( 35.00%)p 1.86( 65.00%) 0.0001 0.5916 0.0078 0.0253 0.0248 -0.6165 -0.0137 -0.5176 -0.0253 11. (1.71039) BD ( 2) C 4 - C 5 ( 47.96%) 0.6925* C 4 s( 3.00%)p32.33( 97.00%) -0.0011 -0.1729 0.0101 0.5712 -0.0313 -0.3658 0.0159 0.7124 -0.0339 ( 52.04%) 0.7214* C 5 s( 0.00%)p 1.00(100.00%) -0.0003 -0.0008 0.0034 0.5584 -0.0216 -0.5198 0.0111 0.6455 -0.0269 12. (1.98734) BD ( 1) C 4 - H 15 ( 61.49%) 0.7841* C 4 s( 31.30%)p 2.19( 68.70%) -0.0001 0.5594 -0.0090 -0.4405 0.0158 -0.6883 -0.0161 0.1365 -0.0050 ( 38.51%) 0.6206* H 15 s(100.00%) 1.0000 0.0006 13. (1.99024) BD ( 1) C 4 - H 16 ( 61.57%) 0.7847* C 4 s( 30.13%)p 2.32( 69.87%) 0.0000 0.5489 -0.0059 0.6896 0.0007 -0.0868 -0.0155 -0.4641 -0.0070 ( 38.43%) 0.6199* H 16 s(100.00%) 1.0000 -0.0004 14. (1.98962) BD ( 1) C 5 - C 6 ( 50.18%) 0.7084* C 5 s( 34.01%)p 1.94( 65.99%) 0.0001 0.5832 0.0050 -0.5847 -0.0026 0.0645 0.0223 0.5591 0.0267 ( 49.82%) 0.7059* C 6 s( 34.94%)p 1.86( 65.06%) 0.0003 0.5909 0.0172 0.5820 0.0389 -0.0688 0.0004 -0.5526 -0.0171 15. (1.98468) BD ( 1) C 5 - H 9 ( 61.74%) 0.7858* C 5 s( 31.00%)p 2.23( 69.00%) -0.0004 0.5566 -0.0107 0.5869 -0.0041 0.5868 -0.0047 -0.0344 0.0031 ( 38.26%) 0.6185* H 9 s(100.00%) 1.0000 0.0008 16. (1.98977) BD ( 1) C 6 - H 10 ( 61.69%) 0.7854* C 6 s( 29.45%)p 2.40( 70.55%) -0.0001 0.5427 -0.0026 0.0970 -0.0136 0.5687 0.0009 0.6102 0.0108 ( 38.31%) 0.6190* H 10 s(100.00%) 1.0000 -0.0002 17. (1.98624) BD ( 1) C 6 - H 11 ( 61.47%) 0.7841* C 6 s( 29.21%)p 2.42( 70.79%) -0.0001 0.5404 -0.0073 -0.4081 -0.0048 -0.6973 0.0041 0.2336 0.0223 ( 38.53%) 0.6207* H 11 s(100.00%) 1.0000 0.0008 18. (1.99839) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0009 0.0000 -0.0011 0.0001 -0.0003 0.0000 -0.0012 0.0001 19. (1.99860) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0006 0.0000 0.0003 0.0000 -0.0006 0.0000 20. (1.99880) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0005 0.0000 -0.0001 0.0000 -0.0005 0.0000 21. (1.99864) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0007 0.0000 -0.0006 0.0000 0.0006 0.0000 22. (1.99861) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0001 0.0000 0.0002 0.0000 23. (1.99875) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0008 0.0000 24. (0.00372) RY*( 1) C 1 s( 4.68%)p20.37( 95.32%) 0.0000 0.0070 0.2162 -0.0157 0.1529 -0.0086 -0.9585 -0.0053 -0.1040 25. (0.00166) RY*( 2) C 1 s( 14.59%)p 5.85( 85.41%) 0.0000 0.0068 0.3819 0.0180 0.8700 0.0019 0.1989 0.0391 0.2361 26. (0.00130) RY*( 3) C 1 s( 0.12%)p99.99( 99.88%) 0.0000 0.0279 -0.0209 0.0379 -0.2188 0.0149 -0.1445 -0.0306 0.9630 27. (0.00008) RY*( 4) C 1 s( 80.60%)p 0.24( 19.40%) 28. (0.00342) RY*( 1) C 2 s( 0.21%)p99.99( 99.79%) 0.0000 0.0041 0.0458 0.0224 -0.4278 -0.0258 -0.2139 -0.0186 0.8761 29. (0.00252) RY*( 2) C 2 s( 0.16%)p99.99( 99.84%) 0.0000 0.0069 0.0396 -0.0245 -0.2004 0.0061 -0.9231 0.0206 -0.3241 30. (0.00192) RY*( 3) C 2 s( 4.91%)p19.38( 95.09%) 0.0000 0.0064 0.2214 0.0285 0.8643 0.0041 -0.2968 0.0266 0.3379 31. (0.00029) RY*( 4) C 2 s( 94.71%)p 0.06( 5.29%) 0.0000 -0.0033 0.9732 0.0009 -0.1685 0.0111 0.1149 -0.0122 -0.1050 32. (0.00428) RY*( 1) C 3 s( 2.25%)p43.50( 97.75%) 0.0000 0.0094 0.1496 0.0060 -0.4108 -0.0097 -0.4590 0.0061 0.7732 33. (0.00110) RY*( 2) C 3 s( 0.06%)p99.99( 99.94%) 0.0000 -0.0146 0.0198 -0.0082 -0.5201 -0.0316 0.8259 -0.0382 0.2103 34. (0.00094) RY*( 3) C 3 s( 23.94%)p 3.18( 76.06%) 0.0000 0.0150 0.4890 0.0354 0.6824 -0.0281 0.3041 0.0112 0.4475 35. (0.00011) RY*( 4) C 3 s( 73.77%)p 0.36( 26.23%) 0.0000 -0.0122 0.8588 -0.0071 -0.3052 -0.0037 -0.1131 -0.0103 -0.3952 36. (0.00441) RY*( 1) C 4 s( 2.56%)p38.05( 97.44%) 0.0000 0.0100 0.1597 -0.0126 -0.8770 -0.0044 -0.2462 -0.0069 0.3800 37. (0.00132) RY*( 2) C 4 s( 18.75%)p 4.33( 81.25%) 0.0000 0.0045 0.4330 -0.0124 -0.2053 -0.0267 0.8713 -0.0416 -0.0927 38. (0.00121) RY*( 3) C 4 s( 3.46%)p27.93( 96.54%) 0.0000 0.0210 0.1847 -0.0285 -0.2858 0.0379 -0.2549 -0.0050 -0.9036 39. (0.00008) RY*( 4) C 4 s( 75.23%)p 0.33( 24.77%) 40. (0.00342) RY*( 1) C 5 s( 0.15%)p99.99( 99.85%) 0.0000 0.0090 0.0372 -0.0192 -0.6398 0.0018 -0.7551 0.0037 -0.1364 41. (0.00275) RY*( 2) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 0.0039 0.0121 0.0179 -0.5835 -0.0283 0.3635 -0.0339 0.7245 42. (0.00149) RY*( 3) C 5 s( 13.80%)p 6.24( 86.20%) 0.0000 0.0047 0.3715 -0.0163 -0.4510 0.0218 0.5141 -0.0204 -0.6270 43. (0.00027) RY*( 4) C 5 s( 86.02%)p 0.16( 13.98%) 0.0000 -0.0040 0.9275 0.0148 0.2138 0.0051 -0.1805 0.0070 0.2473 44. (0.00417) RY*( 1) C 6 s( 3.09%)p31.35( 96.91%) 0.0000 0.0132 0.1753 -0.0115 -0.3785 -0.0034 -0.7808 -0.0051 -0.4648 45. (0.00126) RY*( 2) C 6 s( 7.72%)p11.95( 92.28%) 0.0000 -0.0011 0.2779 -0.0394 0.6154 0.0037 0.1880 0.0310 -0.7115 46. (0.00099) RY*( 3) C 6 s( 15.13%)p 5.61( 84.87%) 0.0000 0.0199 0.3885 -0.0285 -0.6659 0.0151 0.5732 -0.0365 -0.2727 47. (0.00007) RY*( 4) C 6 s( 74.08%)p 0.35( 25.92%) 48. (0.00206) RY*( 1) H 7 s(100.00%) 0.0038 1.0000 49. (0.00099) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 50. (0.00076) RY*( 1) H 9 s(100.00%) -0.0008 1.0000 51. (0.00049) RY*( 1) H 10 s(100.00%) 0.0002 1.0000 52. (0.00073) RY*( 1) H 11 s(100.00%) -0.0008 1.0000 53. (0.00243) RY*( 1) H 12 s(100.00%) 0.0017 1.0000 54. (0.00072) RY*( 1) H 13 s(100.00%) 0.0000 1.0000 55. (0.00068) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 56. (0.00085) RY*( 1) H 15 s(100.00%) -0.0006 1.0000 57. (0.00064) RY*( 1) H 16 s(100.00%) 0.0004 1.0000 58. (0.00933) BD*( 1) C 1 - C 2 ( 50.65%) 0.7117* C 1 s( 37.21%)p 1.69( 62.79%) -0.0002 -0.6095 -0.0258 -0.3978 -0.0161 -0.0437 -0.0150 0.6818 0.0492 ( 49.35%) -0.7025* C 2 s( 34.92%)p 1.86( 65.08%) -0.0001 -0.5909 -0.0079 0.3946 0.0142 0.0079 -0.0265 -0.7026 -0.0212 59. (0.38324) BD*( 1) C 1 - C 6 ( 42.68%) 0.6533* C 1 s( 14.60%)p 5.85( 85.40%) -0.0019 -0.3820 0.0112 -0.5672 0.0306 -0.2390 0.0172 -0.6879 0.0250 ( 57.32%) -0.7571* C 6 s( 6.37%)p14.69( 93.63%) -0.0011 -0.2522 0.0115 0.6949 -0.0332 -0.4304 0.0241 0.5149 -0.0358 60. (0.00704) BD*( 1) C 1 - H 7 ( 37.08%) 0.6090* C 1 s( 28.43%)p 2.52( 71.57%) 0.0000 -0.5332 0.0041 0.6884 -0.0016 -0.4802 -0.0087 -0.1052 -0.0091 ( 62.92%) -0.7932* H 7 s(100.00%) -1.0000 0.0038 61. (0.00990) BD*( 1) C 1 - H 12 ( 39.35%) 0.6273* C 1 s( 19.76%)p 4.06( 80.24%) 0.0001 0.4443 -0.0129 -0.2098 -0.0071 -0.8426 0.0074 0.2193 0.0145 ( 60.65%) -0.7788* H 12 s(100.00%) 1.0000 -0.0017 62. (0.00964) BD*( 1) C 2 - C 3 ( 49.95%) 0.7067* C 2 s( 34.19%)p 1.92( 65.81%) 0.0000 -0.5847 -0.0041 -0.2626 -0.0110 0.6819 0.0055 0.3505 0.0332 ( 50.05%) -0.7075* C 3 s( 35.61%)p 1.81( 64.39%) -0.0003 -0.5965 -0.0175 0.1944 0.0179 -0.6694 -0.0384 -0.3952 -0.0095 63. (0.25801) BD*( 2) C 2 - C 3 ( 51.51%) 0.7177* C 2 s( 0.32%)p99.99( 99.68%) 0.0009 -0.0566 -0.0032 0.8486 -0.0320 0.0094 0.0042 0.5243 -0.0245 ( 48.49%) -0.6963* C 3 s( 1.79%)p54.98( 98.21%) 0.0007 0.1332 -0.0114 0.8480 -0.0396 -0.1596 0.0094 0.4849 -0.0273 64. (0.01369) BD*( 1) C 2 - H 8 ( 38.36%) 0.6194* C 2 s( 30.58%)p 2.27( 69.42%) 0.0003 -0.5529 0.0107 -0.2307 0.0052 -0.7308 0.0049 0.3270 -0.0030 ( 61.64%) -0.7851* H 8 s(100.00%) -1.0000 -0.0016 65. (0.00408) BD*( 1) C 3 - H 13 ( 38.60%) 0.6213* C 3 s( 30.27%)p 2.30( 69.73%) 0.0000 -0.5501 0.0045 -0.3552 -0.0014 -0.0588 0.0157 0.7532 0.0105 ( 61.40%) -0.7836* H 13 s(100.00%) -1.0000 0.0000 66. (0.00692) BD*( 1) C 3 - H 14 ( 38.30%) 0.6189* C 3 s( 32.32%)p 2.09( 67.68%) 0.0001 -0.5685 0.0079 0.3399 0.0044 0.7219 0.0090 -0.1991 0.0210 ( 61.70%) -0.7855* H 14 s(100.00%) -1.0000 -0.0006 67. (0.00887) BD*( 1) C 4 - C 5 ( 50.28%) 0.7091* C 4 s( 35.56%)p 1.81( 64.44%) 0.0003 0.5960 0.0214 -0.0543 0.0082 0.6185 0.0339 0.5066 0.0309 ( 49.72%) -0.7051* C 5 s( 35.00%)p 1.86( 65.00%) 0.0001 0.5916 0.0078 0.0253 0.0248 -0.6165 -0.0137 -0.5176 -0.0253 68. (0.29866) BD*( 2) C 4 - C 5 ( 52.04%) 0.7214* C 4 s( 3.00%)p32.33( 97.00%) -0.0011 -0.1729 0.0101 0.5712 -0.0313 -0.3658 0.0159 0.7124 -0.0339 ( 47.96%) -0.6925* C 5 s( 0.00%)p 1.00(100.00%) -0.0003 -0.0008 0.0034 0.5584 -0.0216 -0.5198 0.0111 0.6455 -0.0269 69. (0.00839) BD*( 1) C 4 - H 15 ( 38.51%) 0.6206* C 4 s( 31.30%)p 2.19( 68.70%) 0.0001 -0.5594 0.0090 0.4405 -0.0158 0.6883 0.0161 -0.1365 0.0050 ( 61.49%) -0.7841* H 15 s(100.00%) -1.0000 -0.0006 70. (0.00435) BD*( 1) C 4 - H 16 ( 38.43%) 0.6199* C 4 s( 30.13%)p 2.32( 69.87%) 0.0000 -0.5489 0.0059 -0.6896 -0.0007 0.0868 0.0155 0.4641 0.0070 ( 61.57%) -0.7847* H 16 s(100.00%) -1.0000 0.0004 71. (0.00920) BD*( 1) C 5 - C 6 ( 49.82%) 0.7059* C 5 s( 34.01%)p 1.94( 65.99%) -0.0001 -0.5832 -0.0050 0.5847 0.0026 -0.0645 -0.0223 -0.5591 -0.0267 ( 50.18%) -0.7084* C 6 s( 34.94%)p 1.86( 65.06%) -0.0003 -0.5909 -0.0172 -0.5820 -0.0389 0.0688 -0.0004 0.5526 0.0171 72. (0.01022) BD*( 1) C 5 - H 9 ( 38.26%) 0.6185* C 5 s( 31.00%)p 2.23( 69.00%) 0.0004 -0.5566 0.0107 -0.5869 0.0041 -0.5868 0.0047 0.0344 -0.0031 ( 61.74%) -0.7858* H 9 s(100.00%) -1.0000 -0.0008 73. (0.00397) BD*( 1) C 6 - H 10 ( 38.31%) 0.6190* C 6 s( 29.45%)p 2.40( 70.55%) 0.0001 -0.5427 0.0026 -0.0970 0.0136 -0.5687 -0.0009 -0.6102 -0.0108 ( 61.69%) -0.7854* H 10 s(100.00%) -1.0000 0.0002 74. (0.00746) BD*( 1) C 6 - H 11 ( 38.53%) 0.6207* C 6 s( 29.21%)p 2.42( 70.79%) 0.0001 -0.5404 0.0073 0.4081 0.0048 0.6973 -0.0041 -0.2336 -0.0223 ( 61.47%) -0.7841* H 11 s(100.00%) -1.0000 -0.0008 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 151.2 1.9 150.2 8.1 3.2 29.5 177.4 2.3 2. BD ( 1) C 1 - C 6 49.0 340.5 41.2 22.5 30.3 121.7 148.4 13.4 3. BD ( 1) C 1 - H 7 84.8 164.6 82.3 144.6 20.1 -- -- -- 4. BD ( 1) C 1 - H 12 70.8 244.7 74.8 255.4 11.0 -- -- -- 5. BD ( 1) C 2 - C 3 117.3 288.1 117.4 291.7 3.2 61.3 106.7 1.8 6. BD ( 2) C 2 - C 3 117.3 288.1 121.5 181.0 89.0 60.9 349.5 98.5 8. BD ( 1) C 3 - H 13 158.0 12.6 154.8 6.9 4.0 -- -- -- 9. BD ( 1) C 3 - H 14 80.4 240.9 77.6 244.8 4.8 -- -- -- 10. BD ( 1) C 4 - C 5 50.0 93.0 50.6 94.0 1.0 130.7 274.6 1.4 11. BD ( 2) C 4 - C 5 50.0 93.0 136.5 147.1 99.1 50.1 316.5 89.2 12. BD ( 1) C 4 - H 15 76.0 243.7 80.9 238.9 6.8 -- -- -- 13. BD ( 1) C 4 - H 16 118.2 350.9 124.0 351.6 5.8 -- -- -- 14. BD ( 1) C 5 - C 6 46.6 173.9 45.4 171.6 2.1 132.4 353.7 1.0 15. BD ( 1) C 5 - H 9 90.9 42.3 92.2 45.0 2.9 -- -- -- 17. BD ( 1) C 6 - H 11 74.0 237.5 72.4 239.2 2.3 -- -- -- 59. BD*( 1) C 1 - C 6 49.0 340.5 41.2 22.5 30.3 121.7 148.4 13.4 63. BD*( 2) C 2 - C 3 117.3 288.1 121.5 181.0 89.0 60.9 349.5 98.5 68. BD*( 2) C 4 - C 5 50.0 93.0 136.5 147.1 99.1 50.1 316.5 89.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 32. RY*( 1) C 3 2.97 2.24 0.073 1. BD ( 1) C 1 - C 2 / 42. RY*( 3) C 5 0.54 2.18 0.031 1. BD ( 1) C 1 - C 2 / 59. BD*( 1) C 1 - C 6 0.64 1.02 0.025 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 1.87 1.58 0.049 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 12 1.60 1.58 0.045 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - C 3 2.47 1.65 0.057 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - H 8 1.54 1.65 0.045 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 3 - H 13 1.55 1.61 0.045 2. BD ( 1) C 1 - C 6 / 30. RY*( 3) C 2 0.73 1.54 0.033 2. BD ( 1) C 1 - C 6 / 42. RY*( 3) C 5 0.52 1.61 0.028 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) H 7 0.62 1.32 0.028 2. BD ( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 0.93 1.00 0.030 2. BD ( 1) C 1 - C 6 / 62. BD*( 1) C 2 - C 3 0.61 1.08 0.025 2. BD ( 1) C 1 - C 6 / 63. BD*( 2) C 2 - C 3 35.38 0.49 0.120 2. BD ( 1) C 1 - C 6 / 68. BD*( 2) C 4 - C 5 34.03 0.49 0.116 3. BD ( 1) C 1 - H 7 / 30. RY*( 3) C 2 1.03 1.87 0.039 3. BD ( 1) C 1 - H 7 / 53. RY*( 1) H 12 1.95 1.72 0.052 3. BD ( 1) C 1 - H 7 / 58. BD*( 1) C 1 - C 2 1.52 1.46 0.042 3. BD ( 1) C 1 - H 7 / 59. BD*( 1) C 1 - C 6 2.05 0.78 0.039 3. BD ( 1) C 1 - H 7 / 61. BD*( 1) C 1 - H 12 1.83 1.33 0.044 3. BD ( 1) C 1 - H 7 / 62. BD*( 1) C 2 - C 3 2.90 1.41 0.057 3. BD ( 1) C 1 - H 7 / 63. BD*( 2) C 2 - C 3 2.43 0.82 0.043 4. BD ( 1) C 1 - H 12 / 29. RY*( 2) C 2 2.25 1.87 0.058 4. BD ( 1) C 1 - H 12 / 46. RY*( 3) C 6 0.62 1.94 0.031 4. BD ( 1) C 1 - H 12 / 48. RY*( 1) H 7 1.67 1.63 0.047 4. BD ( 1) C 1 - H 12 / 58. BD*( 1) C 1 - C 2 1.28 1.43 0.038 4. BD ( 1) C 1 - H 12 / 60. BD*( 1) C 1 - H 7 1.82 1.31 0.044 4. BD ( 1) C 1 - H 12 / 62. BD*( 1) C 2 - C 3 0.83 1.38 0.030 4. BD ( 1) C 1 - H 12 / 64. BD*( 1) C 2 - H 8 5.21 1.38 0.076 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 2.17 2.15 0.061 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.64 1.91 0.031 5. BD ( 1) C 2 - C 3 / 37. RY*( 2) C 4 0.61 2.12 0.032 5. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 2.97 1.69 0.063 5. BD ( 1) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 2.28 1.56 0.053 5. BD ( 1) C 2 - C 3 / 63. BD*( 2) C 2 - C 3 1.60 1.05 0.039 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 2 - H 8 1.04 1.64 0.037 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 3 - H 13 0.82 1.59 0.032 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 3 - H 14 0.69 1.58 0.030 5. BD ( 1) C 2 - C 3 / 68. BD*( 2) C 4 - C 5 0.99 1.05 0.031 6. BD ( 2) C 2 - C 3 / 25. RY*( 2) C 1 0.69 1.66 0.033 6. BD ( 2) C 2 - C 3 / 38. RY*( 3) C 4 0.52 1.39 0.026 6. BD ( 2) C 2 - C 3 / 59. BD*( 1) C 1 - C 6 35.86 0.41 0.110 6. BD ( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 3.16 0.96 0.053 6. BD ( 2) C 2 - C 3 / 68. BD*( 2) C 4 - C 5 26.02 0.45 0.096 7. BD ( 1) C 2 - H 8 / 24. RY*( 1) C 1 1.35 1.96 0.046 7. BD ( 1) C 2 - H 8 / 32. RY*( 1) C 3 1.46 2.03 0.049 7. BD ( 1) C 2 - H 8 / 58. BD*( 1) C 1 - C 2 1.36 1.49 0.040 7. BD ( 1) C 2 - H 8 / 61. BD*( 1) C 1 - H 12 3.99 1.37 0.066 7. BD ( 1) C 2 - H 8 / 62. BD*( 1) C 2 - C 3 0.69 1.44 0.028 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 3 - H 14 3.09 1.39 0.059 8. BD ( 1) C 3 - H 13 / 28. RY*( 1) C 2 0.97 1.90 0.038 8. BD ( 1) C 3 - H 13 / 29. RY*( 2) C 2 0.65 1.93 0.032 8. BD ( 1) C 3 - H 13 / 58. BD*( 1) C 1 - C 2 3.75 1.50 0.067 8. BD ( 1) C 3 - H 13 / 62. BD*( 1) C 2 - C 3 0.81 1.45 0.030 8. BD ( 1) C 3 - H 13 / 63. BD*( 2) C 2 - C 3 0.99 0.86 0.028 8. BD ( 1) C 3 - H 13 / 68. BD*( 2) C 4 - C 5 1.23 0.86 0.031 9. BD ( 1) C 3 - H 14 / 28. RY*( 1) C 2 2.31 1.90 0.059 9. BD ( 1) C 3 - H 14 / 36. RY*( 1) C 4 0.59 2.01 0.031 9. BD ( 1) C 3 - H 14 / 62. BD*( 1) C 2 - C 3 1.01 1.45 0.034 9. BD ( 1) C 3 - H 14 / 63. BD*( 2) C 2 - C 3 0.60 0.86 0.022 9. BD ( 1) C 3 - H 14 / 64. BD*( 1) C 2 - H 8 3.00 1.45 0.059 9. BD ( 1) C 3 - H 14 / 68. BD*( 2) C 4 - C 5 3.61 0.86 0.054 10. BD ( 1) C 4 - C 5 / 44. RY*( 1) C 6 2.89 2.24 0.072 10. BD ( 1) C 4 - C 5 / 68. BD*( 2) C 4 - C 5 0.84 1.07 0.029 10. BD ( 1) C 4 - C 5 / 69. BD*( 1) C 4 - H 15 0.94 1.60 0.035 10. BD ( 1) C 4 - C 5 / 70. BD*( 1) C 4 - H 16 1.04 1.61 0.037 10. BD ( 1) C 4 - C 5 / 71. BD*( 1) C 5 - C 6 2.71 1.66 0.060 10. BD ( 1) C 4 - C 5 / 72. BD*( 1) C 5 - H 9 1.38 1.66 0.043 10. BD ( 1) C 4 - C 5 / 73. BD*( 1) C 6 - H 10 1.47 1.62 0.044 11. BD ( 2) C 4 - C 5 / 46. RY*( 3) C 6 0.79 1.60 0.034 11. BD ( 2) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 43.74 0.42 0.124 11. BD ( 2) C 4 - C 5 / 63. BD*( 2) C 2 - C 3 15.41 0.46 0.076 11. BD ( 2) C 4 - C 5 / 74. BD*( 1) C 6 - H 11 0.96 0.99 0.030 12. BD ( 1) C 4 - H 15 / 32. RY*( 1) C 3 0.59 2.04 0.031 12. BD ( 1) C 4 - H 15 / 41. RY*( 2) C 5 2.00 1.78 0.053 12. BD ( 1) C 4 - H 15 / 63. BD*( 2) C 2 - C 3 2.90 0.86 0.048 12. BD ( 1) C 4 - H 15 / 67. BD*( 1) C 4 - C 5 1.27 1.49 0.039 12. BD ( 1) C 4 - H 15 / 68. BD*( 2) C 4 - C 5 0.57 0.86 0.021 12. BD ( 1) C 4 - H 15 / 72. BD*( 1) C 5 - H 9 3.53 1.45 0.064 13. BD ( 1) C 4 - H 16 / 40. RY*( 1) C 5 1.29 2.10 0.047 13. BD ( 1) C 4 - H 16 / 63. BD*( 2) C 2 - C 3 1.36 0.86 0.033 13. BD ( 1) C 4 - H 16 / 67. BD*( 1) C 4 - C 5 1.33 1.48 0.040 13. BD ( 1) C 4 - H 16 / 68. BD*( 2) C 4 - C 5 1.04 0.86 0.029 13. BD ( 1) C 4 - H 16 / 71. BD*( 1) C 5 - C 6 4.56 1.44 0.072 14. BD ( 1) C 5 - C 6 / 25. RY*( 2) C 1 1.05 2.27 0.044 14. BD ( 1) C 5 - C 6 / 36. RY*( 1) C 4 2.78 2.20 0.070 14. BD ( 1) C 5 - C 6 / 67. BD*( 1) C 4 - C 5 2.76 1.68 0.061 14. BD ( 1) C 5 - C 6 / 70. BD*( 1) C 4 - H 16 1.65 1.59 0.046 14. BD ( 1) C 5 - C 6 / 72. BD*( 1) C 5 - H 9 1.13 1.64 0.038 14. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 6 - H 10 0.95 1.60 0.035 14. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 6 - H 11 0.81 1.58 0.032 15. BD ( 1) C 5 - H 9 / 36. RY*( 1) C 4 1.35 2.01 0.047 15. BD ( 1) C 5 - H 9 / 44. RY*( 1) C 6 1.28 2.03 0.046 15. BD ( 1) C 5 - H 9 / 67. BD*( 1) C 4 - C 5 1.29 1.48 0.039 15. BD ( 1) C 5 - H 9 / 69. BD*( 1) C 4 - H 15 3.42 1.39 0.062 15. BD ( 1) C 5 - H 9 / 71. BD*( 1) C 5 - C 6 0.98 1.44 0.034 15. BD ( 1) C 5 - H 9 / 74. BD*( 1) C 6 - H 11 2.90 1.39 0.057 16. BD ( 1) C 6 - H 10 / 40. RY*( 1) C 5 1.47 2.10 0.050 16. BD ( 1) C 6 - H 10 / 59. BD*( 1) C 1 - C 6 1.05 0.82 0.029 16. BD ( 1) C 6 - H 10 / 67. BD*( 1) C 4 - C 5 3.73 1.48 0.066 16. BD ( 1) C 6 - H 10 / 71. BD*( 1) C 5 - C 6 1.04 1.44 0.035 17. BD ( 1) C 6 - H 11 / 40. RY*( 1) C 5 1.15 2.10 0.044 17. BD ( 1) C 6 - H 11 / 41. RY*( 2) C 5 1.05 1.78 0.039 17. BD ( 1) C 6 - H 11 / 59. BD*( 1) C 1 - C 6 0.94 0.82 0.027 17. BD ( 1) C 6 - H 11 / 68. BD*( 2) C 4 - C 5 0.87 0.86 0.026 17. BD ( 1) C 6 - H 11 / 71. BD*( 1) C 5 - C 6 0.91 1.44 0.032 17. BD ( 1) C 6 - H 11 / 72. BD*( 1) C 5 - H 9 3.10 1.45 0.060 18. CR ( 1) C 1 / 28. RY*( 1) C 2 2.95 12.21 0.170 18. CR ( 1) C 1 / 31. RY*( 4) C 2 0.59 12.85 0.078 18. CR ( 1) C 1 / 48. RY*( 1) H 7 1.32 12.00 0.112 18. CR ( 1) C 1 / 53. RY*( 1) H 12 1.07 12.07 0.101 18. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 0.76 11.81 0.085 18. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 6 3.93 11.13 0.207 18. CR ( 1) C 1 / 61. BD*( 1) C 1 - H 12 0.53 11.68 0.070 19. CR ( 1) C 2 / 26. RY*( 3) C 1 3.14 12.02 0.173 19. CR ( 1) C 2 / 33. RY*( 2) C 3 2.82 11.99 0.164 19. CR ( 1) C 2 / 34. RY*( 3) C 3 0.65 12.38 0.080 19. CR ( 1) C 2 / 49. RY*( 1) H 8 1.59 11.91 0.123 19. CR ( 1) C 2 / 58. BD*( 1) C 1 - C 2 0.54 11.80 0.072 20. CR ( 1) C 3 / 28. RY*( 1) C 2 0.50 12.24 0.070 20. CR ( 1) C 3 / 29. RY*( 2) C 2 2.09 12.27 0.143 20. CR ( 1) C 3 / 54. RY*( 1) H 13 1.53 11.98 0.121 20. CR ( 1) C 3 / 55. RY*( 1) H 14 1.52 12.01 0.121 20. CR ( 1) C 3 / 62. BD*( 1) C 2 - C 3 0.52 11.78 0.070 20. CR ( 1) C 3 / 63. BD*( 2) C 2 - C 3 1.60 11.20 0.128 21. CR ( 1) C 4 / 40. RY*( 1) C 5 0.97 12.43 0.098 21. CR ( 1) C 4 / 41. RY*( 2) C 5 2.13 12.11 0.143 21. CR ( 1) C 4 / 43. RY*( 4) C 5 0.54 12.80 0.075 21. CR ( 1) C 4 / 56. RY*( 1) H 15 1.48 12.00 0.119 21. CR ( 1) C 4 / 57. RY*( 1) H 16 1.50 11.98 0.120 21. CR ( 1) C 4 / 67. BD*( 1) C 4 - C 5 0.91 11.82 0.093 21. CR ( 1) C 4 / 68. BD*( 2) C 4 - C 5 2.18 11.19 0.151 22. CR ( 1) C 5 / 37. RY*( 2) C 4 2.19 12.23 0.146 22. CR ( 1) C 5 / 38. RY*( 3) C 4 1.65 12.10 0.126 22. CR ( 1) C 5 / 45. RY*( 2) C 6 3.30 12.06 0.178 22. CR ( 1) C 5 / 50. RY*( 1) H 9 1.58 11.90 0.123 23. CR ( 1) C 6 / 41. RY*( 2) C 5 2.61 12.12 0.159 23. CR ( 1) C 6 / 51. RY*( 1) H 10 1.56 11.98 0.122 23. CR ( 1) C 6 / 52. RY*( 1) H 11 1.50 12.02 0.120 23. CR ( 1) C 6 / 59. BD*( 1) C 1 - C 6 1.89 11.16 0.144 23. CR ( 1) C 6 / 71. BD*( 1) C 5 - C 6 0.68 11.79 0.080 59. BD*( 1) C 1 - C 6 / 25. RY*( 2) C 1 0.55 1.26 0.054 59. BD*( 1) C 1 - C 6 / 46. RY*( 3) C 6 0.70 1.18 0.058 59. BD*( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 2.37 0.55 0.073 59. BD*( 1) C 1 - C 6 / 63. BD*( 2) C 2 - C 3 77.73 0.05 0.093 59. BD*( 1) C 1 - C 6 / 68. BD*( 2) C 4 - C 5 105.78 0.04 0.100 63. BD*( 2) C 2 - C 3 / 30. RY*( 3) C 2 0.69 1.04 0.067 63. BD*( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 1.18 0.51 0.060 63. BD*( 2) C 2 - C 3 / 66. BD*( 1) C 3 - H 14 0.66 0.53 0.046 68. BD*( 2) C 4 - C 5 / 38. RY*( 3) C 4 0.69 0.95 0.059 68. BD*( 2) C 4 - C 5 / 42. RY*( 3) C 5 0.98 1.12 0.076 68. BD*( 2) C 4 - C 5 / 69. BD*( 1) C 4 - H 15 1.23 0.53 0.058 68. BD*( 2) C 4 - C 5 / 70. BD*( 1) C 4 - H 16 0.56 0.54 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98865 -0.90603 32(v),62(g),60(g),61(g) 65(v),64(g),59(g),42(r) 2. BD ( 1) C 1 - C 6 1.68250 -0.33040 63(v),68(v),60(g),30(v) 48(v),62(v),42(v) 3. BD ( 1) C 1 - H 7 1.97820 -0.66168 62(v),63(v),59(g),53(v) 61(g),58(g),30(v) 4. BD ( 1) C 1 - H 12 1.98260 -0.63559 64(v),29(v),60(g),48(v) 58(g),62(v),46(v) 5. BD ( 1) C 2 - C 3 1.98994 -0.88755 58(g),60(v),24(v),63(g) 68(r),64(g),65(g),66(g) 26(v),37(r) 6. BD ( 2) C 2 - C 3 1.68848 -0.28705 59(v),68(r),60(v),25(v) 38(r) 7. BD ( 1) C 2 - H 8 1.98434 -0.69538 61(v),66(v),32(v),58(g) 24(v),62(g) 8. BD ( 1) C 3 - H 13 1.99148 -0.69768 58(v),68(r),63(g),28(v) 62(g),29(v) 9. BD ( 1) C 3 - H 14 1.98760 -0.70145 68(r),64(v),28(v),62(g) 63(g),36(r) 10. BD ( 1) C 4 - C 5 1.99008 -0.91153 44(v),71(g),73(v),72(g) 70(g),68(g),69(g) 11. BD ( 2) C 4 - C 5 1.71039 -0.30160 59(v),63(r),74(v),46(v) 12. BD ( 1) C 4 - H 15 1.98734 -0.70041 72(v),63(r),41(v),67(g) 68(g),32(r) 13. BD ( 1) C 4 - H 16 1.99024 -0.69698 71(v),63(r),67(g),40(v) 68(g) 14. BD ( 1) C 5 - C 6 1.98962 -0.88976 36(v),67(g),70(v),72(g) 25(v),73(g),74(g) 15. BD ( 1) C 5 - H 9 1.98468 -0.69576 69(v),74(v),36(v),67(g) 44(v),71(g) 16. BD ( 1) C 6 - H 10 1.98977 -0.69862 67(v),40(v),59(g),71(g) 17. BD ( 1) C 6 - H 11 1.98624 -0.69809 72(v),40(v),59(g),41(v) 68(v),71(g) 18. CR ( 1) C 1 1.99839 -11.00814 59(g),28(v),48(v),53(v) 58(g),31(v),61(g) 19. CR ( 1) C 2 1.99860 -11.00314 26(v),33(v),49(v),34(v) 58(g) 20. CR ( 1) C 3 1.99880 -11.03387 29(v),63(g),54(v),55(v) 68(r),62(g),28(v) 21. CR ( 1) C 4 1.99864 -11.03145 68(g),41(v),57(v),56(v) 40(v),67(g),43(v) 22. CR ( 1) C 5 1.99861 -10.99741 45(v),37(v),38(v),50(v) 23. CR ( 1) C 6 1.99875 -11.04442 41(v),59(g),51(v),52(v) 71(g) 24. RY*( 1) C 1 0.00372 1.26289 25. RY*( 2) C 1 0.00166 1.37591 26. RY*( 3) C 1 0.00130 1.01993 27. RY*( 4) C 1 0.00008 1.84306 28. RY*( 1) C 2 0.00342 1.20223 29. RY*( 2) C 2 0.00252 1.23609 30. RY*( 3) C 2 0.00192 1.20694 31. RY*( 4) C 2 0.00029 1.84550 32. RY*( 1) C 3 0.00428 1.33532 33. RY*( 2) C 3 0.00110 0.99104 34. RY*( 3) C 3 0.00094 1.38132 35. RY*( 4) C 3 0.00011 1.69230 36. RY*( 1) C 4 0.00441 1.30963 37. RY*( 2) C 4 0.00132 1.23364 38. RY*( 3) C 4 0.00121 1.10536 39. RY*( 4) C 4 0.00008 1.72750 40. RY*( 1) C 5 0.00342 1.40285 41. RY*( 2) C 5 0.00275 1.07755 42. RY*( 3) C 5 0.00149 1.27832 43. RY*( 4) C 5 0.00027 1.76844 44. RY*( 1) C 6 0.00417 1.32993 45. RY*( 2) C 6 0.00126 1.06148 46. RY*( 3) C 6 0.00099 1.30164 47. RY*( 4) C 6 0.00007 1.70280 48. RY*( 1) H 7 0.00206 0.99190 49. RY*( 1) H 8 0.00099 0.91177 50. RY*( 1) H 9 0.00076 0.90676 51. RY*( 1) H 10 0.00049 0.93328 52. RY*( 1) H 11 0.00073 0.97733 53. RY*( 1) H 12 0.00243 1.05739 54. RY*( 1) H 13 0.00072 0.94181 55. RY*( 1) H 14 0.00068 0.97262 56. RY*( 1) H 15 0.00085 0.97276 57. RY*( 1) H 16 0.00064 0.94522 58. BD*( 1) C 1 - C 2 0.00933 0.79814 59. BD*( 1) C 1 - C 6 0.38324 0.11804 68(v),63(v),60(g),46(g) 25(g) 60. BD*( 1) C 1 - H 7 0.00704 0.66987 61. BD*( 1) C 1 - H 12 0.00990 0.67306 62. BD*( 1) C 2 - C 3 0.00964 0.74756 63. BD*( 2) C 2 - C 3 0.25801 0.16325 68(r),59(v),60(v),30(g) 66(g) 64. BD*( 1) C 2 - H 8 0.01369 0.74816 65. BD*( 1) C 3 - H 13 0.00408 0.70220 66. BD*( 1) C 3 - H 14 0.00692 0.69365 67. BD*( 1) C 4 - C 5 0.00887 0.78574 68. BD*( 2) C 4 - C 5 0.29866 0.15829 63(r),59(v),69(g),42(g) 38(g),70(g) 69. BD*( 1) C 4 - H 15 0.00839 0.69016 70. BD*( 1) C 4 - H 16 0.00435 0.69814 71. BD*( 1) C 5 - C 6 0.00920 0.74532 72. BD*( 1) C 5 - H 9 0.01022 0.74699 73. BD*( 1) C 6 - H 10 0.00397 0.70594 74. BD*( 1) C 6 - H 11 0.00746 0.69222 ------------------------------- Total Lewis 44.89391 ( 97.5955%) Valence non-Lewis 1.05295 ( 2.2890%) Rydberg non-Lewis 0.05314 ( 0.1155%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037144077 -0.052404323 -0.003550448 2 6 -0.028888733 -0.052819998 -0.023343407 3 6 -0.006639803 0.046482102 0.019411580 4 6 0.013652904 0.015430556 0.029407983 5 6 -0.006625155 -0.051743143 0.041358529 6 6 0.026455621 0.006456142 -0.027778622 7 1 0.019061442 0.075710064 0.007354156 8 1 -0.000891397 -0.006221261 -0.000543837 9 1 -0.012385148 0.004194254 -0.006527248 10 1 -0.004921872 -0.003683795 -0.014314961 11 1 0.008043419 0.012648238 -0.009686801 12 1 0.038028312 -0.032532236 -0.019386446 13 1 0.004696462 -0.001524642 0.014273097 14 1 0.007124458 0.016657243 0.004837151 15 1 -0.003579595 0.016176686 -0.005813496 16 1 -0.015986836 0.007174114 -0.005697232 ------------------------------------------------------------------- Cartesian Forces: Max 0.075710064 RMS 0.024662576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065409277 RMS 0.014230479 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 --- 0.00603 0.01436 0.01725 0.01737 0.03077 Eigenvalues --- 0.03472 0.04073 0.04532 0.05378 0.05421 Eigenvalues --- 0.05522 0.05661 0.06325 0.06553 0.06692 Eigenvalues --- 0.07412 0.07557 0.07592 0.07877 0.08623 Eigenvalues --- 0.08876 0.11066 0.14384 0.15921 0.15955 Eigenvalues --- 0.15961 0.18249 0.21980 0.34341 0.34341 Eigenvalues --- 0.34341 0.34436 0.34441 0.34535 0.34536 Eigenvalues --- 0.34536 0.35879 0.35882 0.36672 0.37967 Eigenvalues --- 0.41564 0.424281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D30 D26 D27 D28 1 0.22969 0.22620 0.22449 0.22101 0.22022 D15 D23 D25 D9 D24 1 0.21818 0.21789 0.21503 0.21493 0.21440 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04527 0.04527 -0.04245 0.05522 2 R2 -0.37757 -0.37757 0.00081 0.01436 3 R3 0.00297 0.00297 0.00446 0.01725 4 R4 0.00295 0.00295 -0.00086 0.01737 5 R5 -0.05742 -0.05742 0.01516 0.03077 6 R6 0.00580 0.00580 0.00587 0.03472 7 R7 0.37758 0.37758 0.01006 0.04073 8 R8 -0.00295 -0.00295 -0.00407 0.04532 9 R9 -0.00297 -0.00297 0.00068 0.05378 10 R10 -0.04237 -0.04237 0.00148 0.05421 11 R11 -0.00341 -0.00341 -0.00110 0.00603 12 R12 -0.00251 -0.00251 -0.00944 0.05661 13 R13 0.05455 0.05455 0.00691 0.06325 14 R14 -0.00580 -0.00580 0.00468 0.06553 15 R15 0.00295 0.00295 -0.00060 0.06692 16 R16 0.00297 0.00297 -0.01211 0.07412 17 A1 0.07373 0.07373 0.01484 0.07557 18 A2 -0.10280 -0.10280 -0.00340 0.07592 19 A3 0.03859 0.03859 -0.00171 0.07877 20 A4 0.04989 0.04989 0.00951 0.08623 21 A5 0.12193 0.12193 -0.00952 0.08876 22 A6 -0.30758 -0.30758 0.00411 0.11066 23 A7 0.02526 0.02526 -0.00228 0.14384 24 A8 -0.01631 -0.01631 -0.00213 0.15921 25 A9 -0.00956 -0.00956 -0.00059 0.15955 26 A10 -0.08008 -0.08008 0.00205 0.15961 27 A11 0.02743 0.02743 -0.00274 0.18249 28 A12 0.03041 0.03041 -0.00315 0.21980 29 A13 0.01298 0.01298 0.00087 0.34341 30 A14 -0.07533 -0.07533 0.00100 0.34341 31 A15 0.02236 0.02236 -0.01204 0.34341 32 A16 -0.04780 -0.04780 -0.00736 0.34436 33 A17 -0.08924 -0.08924 -0.00583 0.34441 34 A18 0.00631 0.00631 -0.00130 0.34535 35 A19 0.03471 0.03471 -0.00887 0.34536 36 A20 0.02907 0.02907 0.00283 0.34536 37 A21 0.02468 0.02468 -0.00052 0.35879 38 A22 -0.02859 -0.02859 -0.00416 0.35882 39 A23 0.01823 0.01823 -0.00458 0.36672 40 A24 0.00998 0.00998 -0.03428 0.37967 41 A25 0.07044 0.07044 -0.01514 0.41564 42 A26 -0.01203 -0.01203 -0.03258 0.42428 43 A27 0.08144 0.08144 0.000001000.00000 44 A28 -0.02093 -0.02093 0.000001000.00000 45 A29 -0.03292 -0.03292 0.000001000.00000 46 A30 -0.02395 -0.02395 0.000001000.00000 47 D1 0.02510 0.02510 0.000001000.00000 48 D2 0.03439 0.03439 0.000001000.00000 49 D3 0.28543 0.28543 0.000001000.00000 50 D4 0.29472 0.29472 0.000001000.00000 51 D5 -0.16815 -0.16815 0.000001000.00000 52 D6 -0.15886 -0.15886 0.000001000.00000 53 D7 0.04110 0.04110 0.000001000.00000 54 D8 0.05150 0.05150 0.000001000.00000 55 D9 0.06062 0.06062 0.000001000.00000 56 D10 -0.25277 -0.25277 0.000001000.00000 57 D11 -0.24237 -0.24237 0.000001000.00000 58 D12 -0.23326 -0.23326 0.000001000.00000 59 D13 0.10238 0.10238 0.000001000.00000 60 D14 0.11277 0.11277 0.000001000.00000 61 D15 0.12189 0.12189 0.000001000.00000 62 D16 0.03066 0.03066 0.000001000.00000 63 D17 0.05554 0.05554 0.000001000.00000 64 D18 -0.10297 -0.10297 0.000001000.00000 65 D19 0.02100 0.02100 0.000001000.00000 66 D20 0.04588 0.04588 0.000001000.00000 67 D21 -0.11264 -0.11264 0.000001000.00000 68 D22 0.00078 0.00078 0.000001000.00000 69 D23 0.00230 0.00230 0.000001000.00000 70 D24 -0.00850 -0.00850 0.000001000.00000 71 D25 -0.00575 -0.00575 0.000001000.00000 72 D26 -0.00423 -0.00423 0.000001000.00000 73 D27 -0.01503 -0.01503 0.000001000.00000 74 D28 -0.01199 -0.01199 0.000001000.00000 75 D29 -0.01048 -0.01048 0.000001000.00000 76 D30 -0.02127 -0.02127 0.000001000.00000 77 D31 -0.05603 -0.05603 0.000001000.00000 78 D32 -0.06245 -0.06245 0.000001000.00000 79 D33 0.06888 0.06888 0.000001000.00000 80 D34 0.06247 0.06247 0.000001000.00000 81 D35 -0.06612 -0.06612 0.000001000.00000 82 D36 -0.07253 -0.07253 0.000001000.00000 83 D37 -0.03007 -0.03007 0.000001000.00000 84 D38 -0.05418 -0.05418 0.000001000.00000 85 D39 0.10168 0.10168 0.000001000.00000 86 D40 -0.02387 -0.02387 0.000001000.00000 87 D41 -0.04798 -0.04798 0.000001000.00000 88 D42 0.10788 0.10788 0.000001000.00000 RFO step: Lambda0=7.824233241D-02 Lambda=-2.20587221D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.02944300 RMS(Int)= 0.00111629 Iteration 2 RMS(Cart)= 0.00093284 RMS(Int)= 0.00069964 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00069964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67048 -0.02513 0.00000 0.01256 0.01278 2.68326 R2 4.25575 -0.00017 0.00000 -0.17182 -0.17177 4.08399 R3 2.06758 0.00240 0.00000 0.00190 0.00190 2.06948 R4 2.06435 0.00604 0.00000 0.00294 0.00294 2.06728 R5 2.72550 -0.06541 0.00000 -0.03995 -0.04017 2.68534 R6 2.04267 -0.00552 0.00000 0.00081 0.00081 2.04348 R7 4.27985 0.00241 0.00000 0.17539 0.17534 4.45519 R8 2.06435 -0.01165 0.00000 -0.00455 -0.00455 2.05980 R9 2.06758 -0.01697 0.00000 -0.00612 -0.00612 2.06145 R10 2.67437 -0.04354 0.00000 -0.02730 -0.02708 2.64728 R11 2.06601 -0.01394 0.00000 -0.00541 -0.00541 2.06059 R12 2.06592 -0.01221 0.00000 -0.00455 -0.00455 2.06137 R13 2.72199 -0.05387 0.00000 0.00833 0.00813 2.73012 R14 2.04267 -0.00623 0.00000 -0.00408 -0.00408 2.03859 R15 2.06435 -0.01345 0.00000 -0.00268 -0.00268 2.06167 R16 2.06758 -0.01708 0.00000 -0.00374 -0.00374 2.06383 A1 1.80783 -0.00083 0.00000 0.03770 0.03735 1.84519 A2 2.13988 0.00448 0.00000 -0.04264 -0.04471 2.09517 A3 2.08977 -0.01888 0.00000 -0.00349 -0.00591 2.08385 A4 2.33258 -0.00492 0.00000 0.01184 0.01016 2.34274 A5 1.42734 -0.00823 0.00000 0.05065 0.05076 1.47810 A6 1.37744 0.03016 0.00000 -0.10115 -0.10225 1.27519 A7 2.11959 -0.00044 0.00000 0.01171 0.01174 2.13134 A8 2.07131 0.00305 0.00000 -0.00621 -0.00629 2.06502 A9 2.08962 -0.00330 0.00000 -0.00709 -0.00727 2.08235 A10 1.67989 0.01047 0.00000 -0.02653 -0.02703 1.65285 A11 2.04553 0.00074 0.00000 0.01435 0.01409 2.05962 A12 2.11670 -0.00425 0.00000 0.00933 0.00782 2.12452 A13 1.94339 -0.00613 0.00000 -0.00248 -0.00249 1.94090 A14 1.59108 -0.00863 0.00000 -0.04026 -0.03954 1.55154 A15 1.98179 0.00510 0.00000 0.01446 0.01365 1.99544 A16 1.77186 0.00054 0.00000 -0.01853 -0.01841 1.75345 A17 1.63829 -0.00669 0.00000 -0.04667 -0.04656 1.59172 A18 1.92749 -0.00726 0.00000 -0.00760 -0.00741 1.92008 A19 2.08637 -0.00115 0.00000 0.01478 0.01362 2.09999 A20 2.03188 0.00532 0.00000 0.01728 0.01663 2.04851 A21 1.94677 0.00432 0.00000 0.01662 0.01566 1.96243 A22 2.12871 -0.00115 0.00000 -0.00991 -0.01017 2.11854 A23 2.06694 0.00337 0.00000 0.00873 0.00876 2.07570 A24 2.08570 -0.00153 0.00000 0.00237 0.00240 2.08811 A25 1.65445 0.01086 0.00000 0.04249 0.04283 1.69728 A26 1.96316 -0.00651 0.00000 -0.01112 -0.01110 1.95205 A27 1.58827 -0.00697 0.00000 0.03269 0.03305 1.62132 A28 2.06756 -0.00240 0.00000 -0.01167 -0.01194 2.05562 A29 2.09493 -0.00077 0.00000 -0.01571 -0.01755 2.07739 A30 1.98406 0.00425 0.00000 -0.00854 -0.00900 1.97506 D1 1.28889 -0.01143 0.00000 -0.00066 -0.00021 1.28868 D2 -1.77410 -0.00103 0.00000 0.02308 0.02353 -1.75057 D3 -1.92417 -0.02737 0.00000 0.08561 0.08348 -1.84069 D4 1.29602 -0.01696 0.00000 0.10935 0.10722 1.40325 D5 -0.25050 0.00292 0.00000 -0.08056 -0.07985 -0.33035 D6 2.96969 0.01332 0.00000 -0.05682 -0.05610 2.91359 D7 -0.01199 0.00139 0.00000 0.01366 0.01365 0.00166 D8 2.14391 0.00219 0.00000 0.01957 0.01946 2.16338 D9 -2.11073 0.00216 0.00000 0.02302 0.02243 -2.08831 D10 -3.07035 0.01932 0.00000 -0.08364 -0.08435 3.12849 D11 -0.91445 0.02013 0.00000 -0.07773 -0.07853 -0.99298 D12 1.11409 0.02009 0.00000 -0.07429 -0.07557 1.03852 D13 2.06021 -0.01964 0.00000 0.01880 0.01970 2.07991 D14 -2.06708 -0.01883 0.00000 0.02471 0.02551 -2.04156 D15 -0.03854 -0.01887 0.00000 0.02815 0.02848 -0.01006 D16 -1.22609 0.01053 0.00000 0.02841 0.02783 -1.19825 D17 2.99924 0.01085 0.00000 0.04265 0.04273 3.04197 D18 0.43524 0.00613 0.00000 -0.03406 -0.03457 0.40067 D19 1.83609 0.00031 0.00000 0.00448 0.00392 1.84001 D20 -0.22177 0.00062 0.00000 0.01872 0.01881 -0.20295 D21 -2.78577 -0.00410 0.00000 -0.05800 -0.05848 -2.84425 D22 -0.01831 -0.00056 0.00000 -0.00224 -0.00238 -0.02068 D23 2.09712 -0.00352 0.00000 -0.00365 -0.00324 2.09387 D24 -2.18412 -0.00353 0.00000 -0.00791 -0.00762 -2.19173 D25 2.11879 0.00354 0.00000 -0.00097 -0.00145 2.11734 D26 -2.04897 0.00059 0.00000 -0.00238 -0.00232 -2.05129 D27 -0.04702 0.00057 0.00000 -0.00664 -0.00669 -0.05371 D28 -2.14137 0.00399 0.00000 -0.00356 -0.00417 -2.14554 D29 -0.02595 0.00103 0.00000 -0.00497 -0.00503 -0.03098 D30 1.97600 0.00102 0.00000 -0.00923 -0.00941 1.96659 D31 1.33474 -0.00887 0.00000 -0.03922 -0.03929 1.29545 D32 -1.87227 0.00318 0.00000 -0.01800 -0.01806 -1.89033 D33 -0.43192 -0.00086 0.00000 0.02318 0.02350 -0.40842 D34 2.64425 0.01120 0.00000 0.04441 0.04473 2.68899 D35 -2.85500 -0.01467 0.00000 -0.05239 -0.05269 -2.90769 D36 0.22117 -0.00262 0.00000 -0.03116 -0.03146 0.18971 D37 -1.27739 0.00864 0.00000 0.00143 0.00154 -1.27584 D38 2.93215 0.01020 0.00000 -0.00883 -0.00876 2.92340 D39 0.36219 0.00680 0.00000 0.06233 0.06191 0.42410 D40 1.93031 -0.00372 0.00000 -0.02024 -0.02006 1.91025 D41 -0.14333 -0.00216 0.00000 -0.03050 -0.03036 -0.17370 D42 -2.71330 -0.00556 0.00000 0.04065 0.04030 -2.67300 Item Value Threshold Converged? Maximum Force 0.065409 0.000450 NO RMS Force 0.014230 0.000300 NO Maximum Displacement 0.109603 0.001800 NO RMS Displacement 0.029753 0.001200 NO Predicted change in Energy= 1.221129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.609350 3.585338 1.274298 2 6 0 -4.974225 3.602958 0.004466 3 6 0 -4.613021 2.409012 -0.676208 4 6 0 -2.922221 1.816820 0.856345 5 6 0 -2.990709 2.900102 1.741940 6 6 0 -4.073452 3.029859 2.689589 7 1 0 -6.676462 3.817152 1.356886 8 1 0 -4.676139 4.557620 -0.406766 9 1 0 -2.194290 3.627743 1.738924 10 1 0 -3.967415 3.769388 3.484641 11 1 0 -4.611300 2.133437 3.005663 12 1 0 -6.108538 2.672509 1.612385 13 1 0 -4.215575 2.496534 -1.687380 14 1 0 -5.105708 1.458336 -0.467680 15 1 0 -3.430649 0.881118 1.090812 16 1 0 -1.980084 1.658201 0.329912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419918 0.000000 3 C 2.486139 1.421019 0.000000 4 C 3.243917 2.850738 2.357586 0.000000 5 C 2.746910 2.728949 2.953050 1.400882 0.000000 6 C 2.161153 2.889588 3.464848 2.481448 1.444717 7 H 1.095120 2.184612 3.220888 4.283246 3.817594 8 H 2.154574 1.081363 2.166357 3.490510 3.194523 9 H 3.446782 3.276736 3.628833 2.142025 1.078774 10 H 2.759609 3.626705 4.424940 3.436990 2.178674 11 H 2.470171 3.361308 3.692170 2.751872 2.193418 12 H 1.093960 2.176650 2.746572 3.384733 3.128808 13 H 3.449586 2.159182 1.089997 2.933481 3.663796 14 H 2.795046 2.199912 1.090875 2.578598 3.381469 15 H 3.477529 3.312279 2.618171 1.090419 2.166520 16 H 4.216313 3.585091 2.916908 1.090831 2.134831 6 7 8 9 10 6 C 0.000000 7 H 3.028463 0.000000 8 H 3.504953 2.767680 0.000000 9 H 2.189173 4.502410 3.410019 0.000000 10 H 1.090988 3.445078 4.033193 2.492301 0.000000 11 H 1.092133 3.133410 4.186351 3.111191 1.822181 12 H 2.330159 1.303083 3.111652 4.031107 3.048425 13 H 4.411632 4.131290 2.469852 4.135793 5.332124 14 H 3.674722 3.370508 3.129505 4.248739 4.717787 15 H 2.754337 4.384791 4.160607 3.081003 3.789544 16 H 3.439726 5.269888 4.027162 2.431110 4.284730 11 12 13 14 15 11 H 0.000000 12 H 2.115076 0.000000 13 H 4.723673 3.808244 0.000000 14 H 3.572718 2.608937 1.832446 0.000000 15 H 2.574664 3.263772 3.308176 2.359640 0.000000 16 H 3.782696 4.440460 3.125650 3.231969 1.812999 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3754384 3.4379321 2.2386901 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4060406529 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.493877944 A.U. after 14 cycles Convg = 0.8651D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031411828 -0.055517705 0.023461328 2 6 -0.011714689 -0.060518862 -0.040217469 3 6 -0.024347155 0.057489206 0.011609996 4 6 0.025622940 0.020172417 0.048844179 5 6 0.002724248 -0.060160866 0.014941475 6 6 -0.003908540 0.018366370 -0.024300328 7 1 0.013441219 0.084348362 0.008906253 8 1 -0.000109195 -0.005925373 0.000650304 9 1 -0.010662162 0.004454214 -0.006811328 10 1 -0.003760534 -0.004023935 -0.012478259 11 1 0.008701393 0.010637805 -0.007669362 12 1 0.041920724 -0.043698522 -0.021150155 13 1 0.004771779 -0.001848114 0.012545482 14 1 0.008785125 0.013559480 0.005499095 15 1 -0.005069808 0.015602485 -0.007524678 16 1 -0.014983517 0.007063038 -0.006306534 ------------------------------------------------------------------- Cartesian Forces: Max 0.084348362 RMS 0.027219905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072296387 RMS 0.014523210 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 --- -0.01630 -0.00351 0.00663 0.01424 0.01725 Eigenvalues --- 0.01831 0.03472 0.03679 0.04371 0.05298 Eigenvalues --- 0.05398 0.05576 0.06019 0.06518 0.06792 Eigenvalues --- 0.07219 0.07361 0.07704 0.07950 0.08711 Eigenvalues --- 0.08868 0.10941 0.14535 0.15900 0.15975 Eigenvalues --- 0.15983 0.18283 0.21951 0.34201 0.34341 Eigenvalues --- 0.34347 0.34414 0.34439 0.34461 0.34536 Eigenvalues --- 0.34539 0.35774 0.35881 0.35888 0.38028 Eigenvalues --- 0.39186 0.424601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A6 D4 D3 1 0.36970 -0.36942 -0.32635 0.26801 0.26008 D10 D11 D12 D5 D6 1 -0.24600 -0.23755 -0.23046 -0.18738 -0.17946 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04340 0.04340 -0.03243 -0.01630 2 R2 -0.36942 -0.36942 -0.03427 -0.00351 3 R3 0.00295 0.00295 0.00890 0.00663 4 R4 0.00300 0.00300 -0.00311 0.01424 5 R5 -0.05841 -0.05841 -0.00236 0.01725 6 R6 0.00555 0.00555 -0.00501 0.01831 7 R7 0.36970 0.36970 0.00232 0.03472 8 R8 -0.00311 -0.00311 0.00764 0.03679 9 R9 -0.00324 -0.00324 -0.00560 0.04371 10 R10 -0.04070 -0.04070 -0.00560 0.05298 11 R11 -0.00361 -0.00361 0.00050 0.05398 12 R12 -0.00269 -0.00269 0.01068 0.05576 13 R13 0.05250 0.05250 0.00417 0.06019 14 R14 -0.00577 -0.00577 -0.00351 0.06518 15 R15 0.00261 0.00261 0.00487 0.06792 16 R16 0.00256 0.00256 0.00446 0.07219 17 A1 0.07406 0.07406 -0.01269 0.07361 18 A2 -0.11401 -0.11401 0.00560 0.07704 19 A3 0.05060 0.05060 -0.00244 0.07950 20 A4 0.03657 0.03657 -0.00020 0.08711 21 A5 0.12742 0.12742 -0.00975 0.08868 22 A6 -0.32635 -0.32635 0.00441 0.10941 23 A7 0.02521 0.02521 -0.00082 0.14535 24 A8 -0.01626 -0.01626 0.00148 0.15900 25 A9 -0.00959 -0.00959 0.00208 0.15975 26 A10 -0.07880 -0.07880 0.00090 0.15983 27 A11 0.02488 0.02488 -0.00151 0.18283 28 A12 0.02321 0.02321 -0.00193 0.21951 29 A13 0.01366 0.01366 0.01306 0.34201 30 A14 -0.07275 -0.07275 -0.00043 0.34341 31 A15 0.01947 0.01947 -0.00918 0.34347 32 A16 -0.04518 -0.04518 -0.00764 0.34414 33 A17 -0.09196 -0.09196 -0.00112 0.34439 34 A18 0.00580 0.00580 -0.00210 0.34461 35 A19 0.02916 0.02916 0.00044 0.34536 36 A20 0.02725 0.02725 -0.00748 0.34539 37 A21 0.02311 0.02311 -0.01116 0.35774 38 A22 -0.02825 -0.02825 -0.00301 0.35881 39 A23 0.01810 0.01810 0.00019 0.35888 40 A24 0.01004 0.01004 -0.02983 0.38028 41 A25 0.06917 0.06917 -0.01326 0.39186 42 A26 -0.01229 -0.01229 -0.02946 0.42460 43 A27 0.08216 0.08216 0.000001000.00000 44 A28 -0.02217 -0.02217 0.000001000.00000 45 A29 -0.03838 -0.03838 0.000001000.00000 46 A30 -0.02583 -0.02583 0.000001000.00000 47 D1 0.02249 0.02249 0.000001000.00000 48 D2 0.03041 0.03041 0.000001000.00000 49 D3 0.26008 0.26008 0.000001000.00000 50 D4 0.26801 0.26801 0.000001000.00000 51 D5 -0.18738 -0.18738 0.000001000.00000 52 D6 -0.17946 -0.17946 0.000001000.00000 53 D7 0.04253 0.04253 0.000001000.00000 54 D8 0.05099 0.05099 0.000001000.00000 55 D9 0.05808 0.05808 0.000001000.00000 56 D10 -0.24600 -0.24600 0.000001000.00000 57 D11 -0.23755 -0.23755 0.000001000.00000 58 D12 -0.23046 -0.23046 0.000001000.00000 59 D13 0.13333 0.13333 0.000001000.00000 60 D14 0.14179 0.14179 0.000001000.00000 61 D15 0.14888 0.14888 0.000001000.00000 62 D16 0.03029 0.03029 0.000001000.00000 63 D17 0.05535 0.05535 0.000001000.00000 64 D18 -0.10215 -0.10215 0.000001000.00000 65 D19 0.02194 0.02194 0.000001000.00000 66 D20 0.04700 0.04700 0.000001000.00000 67 D21 -0.11050 -0.11050 0.000001000.00000 68 D22 0.00151 0.00151 0.000001000.00000 69 D23 0.00426 0.00426 0.000001000.00000 70 D24 -0.00733 -0.00733 0.000001000.00000 71 D25 -0.00613 -0.00613 0.000001000.00000 72 D26 -0.00337 -0.00337 0.000001000.00000 73 D27 -0.01496 -0.01496 0.000001000.00000 74 D28 -0.01339 -0.01339 0.000001000.00000 75 D29 -0.01064 -0.01064 0.000001000.00000 76 D30 -0.02223 -0.02223 0.000001000.00000 77 D31 -0.05723 -0.05723 0.000001000.00000 78 D32 -0.05967 -0.05967 0.000001000.00000 79 D33 0.07210 0.07210 0.000001000.00000 80 D34 0.06966 0.06966 0.000001000.00000 81 D35 -0.06788 -0.06788 0.000001000.00000 82 D36 -0.07032 -0.07032 0.000001000.00000 83 D37 -0.02843 -0.02843 0.000001000.00000 84 D38 -0.05048 -0.05048 0.000001000.00000 85 D39 0.09912 0.09912 0.000001000.00000 86 D40 -0.02617 -0.02617 0.000001000.00000 87 D41 -0.04821 -0.04821 0.000001000.00000 88 D42 0.10139 0.10139 0.000001000.00000 RFO step: Lambda0=2.528984453D-02 Lambda=-4.33197290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03232757 RMS(Int)= 0.00092477 Iteration 2 RMS(Cart)= 0.00086881 RMS(Int)= 0.00044653 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00044653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68326 -0.00552 0.00000 0.02418 0.02420 2.70746 R2 4.08399 -0.01930 0.00000 -0.20162 -0.20149 3.88249 R3 2.06948 0.00543 0.00000 0.00559 0.00559 2.07507 R4 2.06728 0.01080 0.00000 0.00922 0.00922 2.07651 R5 2.68534 -0.07230 0.00000 -0.05243 -0.05235 2.63299 R6 2.04348 -0.00551 0.00000 -0.00055 -0.00055 2.04292 R7 4.45519 0.01436 0.00000 0.17227 0.17215 4.62734 R8 2.05980 -0.01005 0.00000 -0.00432 -0.00432 2.05547 R9 2.06145 -0.01473 0.00000 -0.00602 -0.00602 2.05543 R10 2.64728 -0.05401 0.00000 -0.03889 -0.03899 2.60829 R11 2.06059 -0.01264 0.00000 -0.00587 -0.00587 2.05472 R12 2.06137 -0.01092 0.00000 -0.00482 -0.00482 2.05656 R13 2.73012 -0.03031 0.00000 0.02034 0.02037 2.75049 R14 2.03859 -0.00485 0.00000 -0.00299 -0.00299 2.03560 R15 2.06167 -0.01219 0.00000 -0.00367 -0.00367 2.05800 R16 2.06383 -0.01524 0.00000 -0.00465 -0.00465 2.05918 A1 1.84519 0.00213 0.00000 0.03646 0.03673 1.88192 A2 2.09517 0.00317 0.00000 -0.02697 -0.02724 2.06793 A3 2.08385 -0.02164 0.00000 -0.03403 -0.03558 2.04828 A4 2.34274 -0.00505 0.00000 -0.00919 -0.00945 2.33329 A5 1.47810 -0.00832 0.00000 0.04437 0.04536 1.52346 A6 1.27519 0.03395 0.00000 -0.00722 -0.00722 1.26797 A7 2.13134 0.00078 0.00000 0.00683 0.00704 2.13838 A8 2.06502 0.00156 0.00000 -0.00419 -0.00442 2.06060 A9 2.08235 -0.00307 0.00000 -0.00455 -0.00474 2.07760 A10 1.65285 0.00538 0.00000 -0.03286 -0.03280 1.62005 A11 2.05962 0.00152 0.00000 0.01582 0.01515 2.07477 A12 2.12452 -0.00259 0.00000 0.00566 0.00437 2.12888 A13 1.94090 -0.00374 0.00000 -0.00145 -0.00114 1.93976 A14 1.55154 -0.00894 0.00000 -0.03278 -0.03279 1.51875 A15 1.99544 0.00406 0.00000 0.01068 0.01009 2.00552 A16 1.75345 -0.00152 0.00000 -0.02362 -0.02372 1.72973 A17 1.59172 -0.00778 0.00000 -0.04069 -0.04045 1.55127 A18 1.92008 -0.00629 0.00000 -0.01031 -0.01002 1.91007 A19 2.09999 -0.00040 0.00000 0.01516 0.01372 2.11371 A20 2.04851 0.00554 0.00000 0.01493 0.01437 2.06288 A21 1.96243 0.00384 0.00000 0.01524 0.01423 1.97666 A22 2.11854 0.00020 0.00000 -0.00196 -0.00240 2.11614 A23 2.07570 0.00216 0.00000 0.00423 0.00425 2.07995 A24 2.08811 -0.00195 0.00000 -0.00111 -0.00109 2.08701 A25 1.69728 0.01054 0.00000 0.04047 0.04062 1.73790 A26 1.95205 -0.00646 0.00000 -0.01151 -0.01140 1.94065 A27 1.62132 -0.00419 0.00000 0.02527 0.02558 1.64690 A28 2.05562 -0.00208 0.00000 -0.01127 -0.01157 2.04405 A29 2.07739 -0.00181 0.00000 -0.01648 -0.01764 2.05975 A30 1.97506 0.00359 0.00000 -0.00639 -0.00673 1.96833 D1 1.28868 -0.00793 0.00000 0.02388 0.02369 1.31237 D2 -1.75057 0.00055 0.00000 0.04597 0.04581 -1.70476 D3 -1.84069 -0.02561 0.00000 0.00260 0.00227 -1.83842 D4 1.40325 -0.01713 0.00000 0.02469 0.02439 1.42764 D5 -0.33035 0.00741 0.00000 -0.03940 -0.03872 -0.36907 D6 2.91359 0.01589 0.00000 -0.01731 -0.01660 2.89699 D7 0.00166 0.00107 0.00000 -0.01161 -0.01184 -0.01017 D8 2.16338 0.00191 0.00000 -0.00652 -0.00699 2.15638 D9 -2.08831 0.00226 0.00000 -0.00459 -0.00542 -2.09372 D10 3.12849 0.02253 0.00000 0.01400 0.01411 -3.14059 D11 -0.99298 0.02337 0.00000 0.01909 0.01896 -0.97403 D12 1.03852 0.02372 0.00000 0.02103 0.02053 1.05905 D13 2.07991 -0.02358 0.00000 -0.03318 -0.03223 2.04768 D14 -2.04156 -0.02273 0.00000 -0.02808 -0.02739 -2.06895 D15 -0.01006 -0.02239 0.00000 -0.02615 -0.02581 -0.03587 D16 -1.19825 0.01007 0.00000 0.02343 0.02360 -1.17466 D17 3.04197 0.01052 0.00000 0.04041 0.04068 3.08265 D18 0.40067 0.00260 0.00000 -0.03507 -0.03517 0.36551 D19 1.84001 0.00178 0.00000 0.00116 0.00130 1.84131 D20 -0.20295 0.00223 0.00000 0.01814 0.01838 -0.18457 D21 -2.84425 -0.00569 0.00000 -0.05735 -0.05746 -2.90171 D22 -0.02068 -0.00008 0.00000 -0.00864 -0.00841 -0.02909 D23 2.09387 -0.00247 0.00000 -0.00560 -0.00508 2.08879 D24 -2.19173 -0.00269 0.00000 -0.00774 -0.00736 -2.19910 D25 2.11734 0.00311 0.00000 -0.00815 -0.00824 2.10910 D26 -2.05129 0.00071 0.00000 -0.00512 -0.00491 -2.05620 D27 -0.05371 0.00050 0.00000 -0.00726 -0.00719 -0.06090 D28 -2.14554 0.00313 0.00000 -0.01061 -0.01101 -2.15655 D29 -0.03098 0.00074 0.00000 -0.00758 -0.00769 -0.03867 D30 1.96659 0.00052 0.00000 -0.00972 -0.00997 1.95663 D31 1.29545 -0.00856 0.00000 -0.03302 -0.03320 1.26225 D32 -1.89033 0.00212 0.00000 -0.00245 -0.00257 -1.89290 D33 -0.40842 0.00172 0.00000 0.02585 0.02618 -0.38224 D34 2.68899 0.01241 0.00000 0.05641 0.05681 2.74580 D35 -2.90769 -0.01460 0.00000 -0.05469 -0.05503 -2.96272 D36 0.18971 -0.00391 0.00000 -0.02412 -0.02439 0.16532 D37 -1.27584 0.00626 0.00000 0.00970 0.00984 -1.26601 D38 2.92340 0.00790 0.00000 0.00129 0.00143 2.92483 D39 0.42410 0.00710 0.00000 0.05905 0.05871 0.48280 D40 1.91025 -0.00460 0.00000 -0.02121 -0.02105 1.88919 D41 -0.17370 -0.00296 0.00000 -0.02962 -0.02946 -0.20315 D42 -2.67300 -0.00376 0.00000 0.02813 0.02782 -2.64518 Item Value Threshold Converged? Maximum Force 0.072296 0.000450 NO RMS Force 0.014523 0.000300 NO Maximum Displacement 0.091652 0.001800 NO RMS Displacement 0.032515 0.001200 NO Predicted change in Energy=-2.275997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.568204 3.559977 1.305294 2 6 0 -4.971960 3.590086 0.002876 3 6 0 -4.649733 2.431237 -0.700386 4 6 0 -2.896922 1.807506 0.891675 5 6 0 -2.981350 2.889470 1.744499 6 6 0 -4.106141 3.047428 2.654645 7 1 0 -6.634749 3.803945 1.398753 8 1 0 -4.661087 4.547171 -0.392164 9 1 0 -2.191970 3.622421 1.742555 10 1 0 -4.010426 3.799840 3.436141 11 1 0 -4.619159 2.148402 2.995162 12 1 0 -6.090326 2.639265 1.600468 13 1 0 -4.250195 2.522248 -1.707957 14 1 0 -5.114611 1.473680 -0.476690 15 1 0 -3.439414 0.887592 1.095898 16 1 0 -1.962891 1.645857 0.357057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432727 0.000000 3 C 2.477982 1.393319 0.000000 4 C 3.221488 2.876341 2.448683 0.000000 5 C 2.708190 2.736173 2.995153 1.380247 0.000000 6 C 2.054527 2.841830 3.454188 2.471372 1.455497 7 H 1.098078 2.181531 3.198594 4.267816 3.781948 8 H 2.163048 1.081069 2.138295 3.502326 3.183523 9 H 3.405003 3.279615 3.664353 2.124823 1.077192 10 H 2.650418 3.571534 4.403708 3.418128 2.179318 11 H 2.397684 3.340165 3.706482 2.739885 2.189922 12 H 1.098841 2.169587 2.722593 3.375210 3.122352 13 H 3.448726 2.142002 1.087710 3.016669 3.696522 14 H 2.780980 2.174743 1.087688 2.627167 3.389534 15 H 3.423044 3.293458 2.659765 1.087312 2.153606 16 H 4.190619 3.599995 2.992345 1.088283 2.123400 6 7 8 9 10 6 C 0.000000 7 H 2.922917 0.000000 8 H 3.440965 2.766788 0.000000 9 H 2.196946 4.459758 3.392452 0.000000 10 H 1.089047 3.322354 3.954464 2.491283 0.000000 11 H 1.089673 3.058096 4.150883 3.103708 1.814461 12 H 2.283610 1.301371 3.106995 4.022930 3.007094 13 H 4.396460 4.120740 2.449583 4.165658 5.305797 14 H 3.646773 3.355330 3.107921 4.252525 4.684068 15 H 2.745743 4.336704 4.135134 3.074666 3.779416 16 H 3.440470 5.250594 4.032272 2.424642 4.279347 11 12 13 14 15 11 H 0.000000 12 H 2.085773 0.000000 13 H 4.732360 3.787539 0.000000 14 H 3.571342 2.573945 1.833774 0.000000 15 H 2.566835 3.217185 3.345306 2.371248 0.000000 16 H 3.777289 4.423647 3.203764 3.264677 1.816858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4264241 3.4434610 2.2503379 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2645972246 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. 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. Symmetry not 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=4687208. SCF Done: E(RHF) = -231.515707696 A.U. after 13 cycles Convg = 0.7720D-08 -V/T = 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026032032 -0.061775578 0.038978120 2 6 -0.002577792 -0.053543489 -0.044608230 3 6 -0.033501207 0.055801136 0.004165866 4 6 0.032681166 0.017938654 0.055643524 5 6 0.007865188 -0.058159837 0.001323291 6 6 -0.027894403 0.027841811 -0.026184730 7 1 0.015928216 0.081011550 0.011865484 8 1 0.000084811 -0.005000642 0.001335746 9 1 -0.008933909 0.004340343 -0.005955177 10 1 -0.001997325 -0.004501869 -0.009869680 11 1 0.010307293 0.007966261 -0.004515288 12 1 0.039216508 -0.040898270 -0.023762483 13 1 0.004315952 -0.002002595 0.010876121 14 1 0.009808720 0.010427139 0.005438318 15 1 -0.005883490 0.014322536 -0.008512352 16 1 -0.013387696 0.006232849 -0.006218529 ------------------------------------------------------------------- Cartesian Forces: Max 0.081011550 RMS 0.027932551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066237633 RMS 0.013894463 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01305 0.00655 0.01104 0.01406 0.01723 Eigenvalues --- 0.01842 0.03347 0.03625 0.04371 0.05252 Eigenvalues --- 0.05402 0.05687 0.05910 0.06455 0.06958 Eigenvalues --- 0.07140 0.07517 0.07857 0.08077 0.08809 Eigenvalues --- 0.09146 0.10826 0.14662 0.15859 0.15997 Eigenvalues --- 0.16338 0.18431 0.21884 0.34333 0.34342 Eigenvalues --- 0.34366 0.34424 0.34440 0.34475 0.34536 Eigenvalues --- 0.34540 0.35790 0.35882 0.35890 0.38309 Eigenvalues --- 0.39235 0.426021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D12 D11 D10 1 0.48890 -0.28895 -0.26556 -0.25561 -0.25409 D2 D13 D14 D1 D15 1 -0.20991 0.17737 0.17585 -0.17480 0.16590 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04235 -0.04235 0.02031 0.01104 2 R2 -0.36881 0.36881 0.00667 0.00655 3 R3 0.00311 -0.00311 -0.03899 -0.01305 4 R4 0.00331 -0.00331 0.00317 0.01406 5 R5 -0.05913 0.05913 -0.00290 0.01723 6 R6 0.00541 -0.00541 -0.00355 0.01842 7 R7 0.36759 -0.36759 -0.00131 0.03347 8 R8 -0.00315 0.00315 0.00674 0.03625 9 R9 -0.00333 0.00333 -0.00685 0.04371 10 R10 -0.04103 0.04103 -0.00748 0.05252 11 R11 -0.00370 0.00370 -0.00008 0.05402 12 R12 -0.00277 0.00277 0.00940 0.05687 13 R13 0.05348 -0.05348 0.00370 0.05910 14 R14 -0.00572 0.00572 0.00265 0.06455 15 R15 0.00245 -0.00245 0.00573 0.06958 16 R16 0.00238 -0.00238 0.00264 0.07140 17 A1 0.07839 -0.07839 -0.00954 0.07517 18 A2 -0.10953 0.10953 0.00867 0.07857 19 A3 0.05185 -0.05185 0.00480 0.08077 20 A4 0.03356 -0.03356 -0.00075 0.08809 21 A5 0.12985 -0.12985 -0.00946 0.09146 22 A6 -0.34155 0.34155 0.00478 0.10826 23 A7 0.02471 -0.02471 -0.00063 0.14662 24 A8 -0.01628 0.01628 0.00124 0.15859 25 A9 -0.00911 0.00911 -0.00139 0.15997 26 A10 -0.07802 0.07802 -0.00151 0.16338 27 A11 0.02187 -0.02187 -0.00063 0.18431 28 A12 0.01723 -0.01723 -0.00108 0.21884 29 A13 0.01582 -0.01582 -0.00034 0.34333 30 A14 -0.07281 0.07281 -0.00350 0.34342 31 A15 0.01725 -0.01725 0.00899 0.34366 32 A16 -0.04424 0.04424 -0.01010 0.34424 33 A17 -0.09327 0.09327 -0.00223 0.34440 34 A18 0.00597 -0.00597 0.00362 0.34475 35 A19 0.02333 -0.02333 -0.00330 0.34536 36 A20 0.02574 -0.02574 -0.00641 0.34540 37 A21 0.02070 -0.02070 -0.01286 0.35790 38 A22 -0.02731 0.02731 -0.00314 0.35882 39 A23 0.01776 -0.01776 0.00176 0.35890 40 A24 0.00955 -0.00955 -0.02353 0.38309 41 A25 0.06746 -0.06746 -0.01629 0.39235 42 A26 -0.01140 0.01140 -0.02602 0.42602 43 A27 0.08334 -0.08334 0.000001000.00000 44 A28 -0.02383 0.02383 0.000001000.00000 45 A29 -0.04231 0.04231 0.000001000.00000 46 A30 -0.02765 0.02765 0.000001000.00000 47 D1 0.02092 -0.02092 0.000001000.00000 48 D2 0.02811 -0.02811 0.000001000.00000 49 D3 0.24835 -0.24835 0.000001000.00000 50 D4 0.25554 -0.25554 0.000001000.00000 51 D5 -0.19679 0.19679 0.000001000.00000 52 D6 -0.18960 0.18960 0.000001000.00000 53 D7 0.04125 -0.04125 0.000001000.00000 54 D8 0.04737 -0.04737 0.000001000.00000 55 D9 0.05283 -0.05283 0.000001000.00000 56 D10 -0.23418 0.23418 0.000001000.00000 57 D11 -0.22805 0.22805 0.000001000.00000 58 D12 -0.22260 0.22260 0.000001000.00000 59 D13 0.14919 -0.14919 0.000001000.00000 60 D14 0.15531 -0.15531 0.000001000.00000 61 D15 0.16077 -0.16077 0.000001000.00000 62 D16 0.03230 -0.03230 0.000001000.00000 63 D17 0.05620 -0.05620 0.000001000.00000 64 D18 -0.10165 0.10165 0.000001000.00000 65 D19 0.02459 -0.02459 0.000001000.00000 66 D20 0.04849 -0.04849 0.000001000.00000 67 D21 -0.10937 0.10937 0.000001000.00000 68 D22 0.00268 -0.00268 0.000001000.00000 69 D23 0.00667 -0.00667 0.000001000.00000 70 D24 -0.00567 0.00567 0.000001000.00000 71 D25 -0.00634 0.00634 0.000001000.00000 72 D26 -0.00235 0.00235 0.000001000.00000 73 D27 -0.01470 0.01470 0.000001000.00000 74 D28 -0.01510 0.01510 0.000001000.00000 75 D29 -0.01112 0.01112 0.000001000.00000 76 D30 -0.02346 0.02346 0.000001000.00000 77 D31 -0.05818 0.05818 0.000001000.00000 78 D32 -0.05812 0.05812 0.000001000.00000 79 D33 0.07493 -0.07493 0.000001000.00000 80 D34 0.07499 -0.07499 0.000001000.00000 81 D35 -0.06947 0.06947 0.000001000.00000 82 D36 -0.06940 0.06940 0.000001000.00000 83 D37 -0.02692 0.02692 0.000001000.00000 84 D38 -0.04769 0.04769 0.000001000.00000 85 D39 0.09729 -0.09729 0.000001000.00000 86 D40 -0.02705 0.02705 0.000001000.00000 87 D41 -0.04782 0.04782 0.000001000.00000 88 D42 0.09716 -0.09716 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70746 0.00448 0.00000 0.00000 0.00000 2.70746 R2 3.88249 -0.03380 0.00000 0.00000 0.00000 3.88249 R3 2.07507 0.00354 0.00000 0.00000 0.00000 2.07507 R4 2.07651 0.00925 0.00000 0.00000 0.00000 2.07651 R5 2.63299 -0.06624 0.00000 0.00000 0.00000 2.63299 R6 2.04292 -0.00489 0.00000 0.00000 0.00000 2.04292 R7 4.62734 0.02184 0.00000 0.00000 0.00000 4.62734 R8 2.05547 -0.00866 0.00000 0.00000 0.00000 2.05547 R9 2.05543 -0.01225 0.00000 0.00000 0.00000 2.05543 R10 2.60829 -0.05214 0.00000 0.00000 0.00000 2.60829 R11 2.05472 -0.01078 0.00000 0.00000 0.00000 2.05472 R12 2.05656 -0.00936 0.00000 0.00000 0.00000 2.05656 R13 2.75049 -0.01455 0.00000 0.00000 0.00000 2.75049 R14 2.03560 -0.00358 0.00000 0.00000 0.00000 2.03560 R15 2.05800 -0.01037 0.00000 0.00000 0.00000 2.05800 R16 2.05918 -0.01284 0.00000 0.00000 0.00000 2.05918 A1 1.88192 0.00524 0.00000 0.00000 0.00000 1.88192 A2 2.06793 0.00477 0.00000 0.00000 0.00000 2.06793 A3 2.04828 -0.02076 0.00000 0.00000 0.00000 2.04828 A4 2.33329 -0.01021 0.00000 0.00000 0.00000 2.33329 A5 1.52346 -0.00556 0.00000 0.00000 0.00000 1.52346 A6 1.26797 0.03166 0.00000 0.00000 0.00000 1.26797 A7 2.13838 0.00067 0.00000 0.00000 0.00000 2.13838 A8 2.06060 0.00059 0.00000 0.00000 0.00000 2.06060 A9 2.07760 -0.00196 0.00000 0.00000 0.00000 2.07760 A10 1.62005 0.00102 0.00000 0.00000 0.00000 1.62005 A11 2.07477 0.00185 0.00000 0.00000 0.00000 2.07477 A12 2.12888 -0.00146 0.00000 0.00000 0.00000 2.12888 A13 1.93976 -0.00165 0.00000 0.00000 0.00000 1.93976 A14 1.51875 -0.00830 0.00000 0.00000 0.00000 1.51875 A15 2.00552 0.00298 0.00000 0.00000 0.00000 2.00552 A16 1.72973 -0.00362 0.00000 0.00000 0.00000 1.72973 A17 1.55127 -0.00782 0.00000 0.00000 0.00000 1.55127 A18 1.91007 -0.00480 0.00000 0.00000 0.00000 1.91007 A19 2.11371 -0.00018 0.00000 0.00000 0.00000 2.11371 A20 2.06288 0.00542 0.00000 0.00000 0.00000 2.06288 A21 1.97666 0.00306 0.00000 0.00000 0.00000 1.97666 A22 2.11614 0.00115 0.00000 0.00000 0.00000 2.11614 A23 2.07995 0.00175 0.00000 0.00000 0.00000 2.07995 A24 2.08701 -0.00280 0.00000 0.00000 0.00000 2.08701 A25 1.73790 0.00933 0.00000 0.00000 0.00000 1.73790 A26 1.94065 -0.00539 0.00000 0.00000 0.00000 1.94065 A27 1.64690 -0.00045 0.00000 0.00000 0.00000 1.64690 A28 2.04405 -0.00193 0.00000 0.00000 0.00000 2.04405 A29 2.05975 -0.00323 0.00000 0.00000 0.00000 2.05975 A30 1.96833 0.00251 0.00000 0.00000 0.00000 1.96833 D1 1.31237 -0.00392 0.00000 0.00000 0.00000 1.31237 D2 -1.70476 0.00282 0.00000 0.00000 0.00000 -1.70476 D3 -1.83842 -0.02321 0.00000 0.00000 0.00000 -1.83842 D4 1.42764 -0.01647 0.00000 0.00000 0.00000 1.42764 D5 -0.36907 0.00768 0.00000 0.00000 0.00000 -0.36907 D6 2.89699 0.01442 0.00000 0.00000 0.00000 2.89699 D7 -0.01017 -0.00041 0.00000 0.00000 0.00000 -0.01017 D8 2.15638 0.00025 0.00000 0.00000 0.00000 2.15638 D9 -2.09372 0.00133 0.00000 0.00000 0.00000 -2.09372 D10 -3.14059 0.02291 0.00000 0.00000 0.00000 -3.14059 D11 -0.97403 0.02357 0.00000 0.00000 0.00000 -0.97403 D12 1.05905 0.02464 0.00000 0.00000 0.00000 1.05905 D13 2.04768 -0.02362 0.00000 0.00000 0.00000 2.04768 D14 -2.06895 -0.02296 0.00000 0.00000 0.00000 -2.06895 D15 -0.03587 -0.02188 0.00000 0.00000 0.00000 -0.03587 D16 -1.17466 0.00904 0.00000 0.00000 0.00000 -1.17466 D17 3.08265 0.00974 0.00000 0.00000 0.00000 3.08265 D18 0.36551 -0.00016 0.00000 0.00000 0.00000 0.36551 D19 1.84131 0.00241 0.00000 0.00000 0.00000 1.84131 D20 -0.18457 0.00312 0.00000 0.00000 0.00000 -0.18457 D21 -2.90171 -0.00679 0.00000 0.00000 0.00000 -2.90171 D22 -0.02909 0.00045 0.00000 0.00000 0.00000 -0.02909 D23 2.08879 -0.00138 0.00000 0.00000 0.00000 2.08879 D24 -2.19910 -0.00173 0.00000 0.00000 0.00000 -2.19910 D25 2.10910 0.00251 0.00000 0.00000 0.00000 2.10910 D26 -2.05620 0.00068 0.00000 0.00000 0.00000 -2.05620 D27 -0.06090 0.00033 0.00000 0.00000 0.00000 -0.06090 D28 -2.15655 0.00216 0.00000 0.00000 0.00000 -2.15655 D29 -0.03867 0.00033 0.00000 0.00000 0.00000 -0.03867 D30 1.95663 -0.00002 0.00000 0.00000 0.00000 1.95663 D31 1.26225 -0.00772 0.00000 0.00000 0.00000 1.26225 D32 -1.89290 0.00123 0.00000 0.00000 0.00000 -1.89290 D33 -0.38224 0.00382 0.00000 0.00000 0.00000 -0.38224 D34 2.74580 0.01277 0.00000 0.00000 0.00000 2.74580 D35 -2.96272 -0.01359 0.00000 0.00000 0.00000 -2.96272 D36 0.16532 -0.00464 0.00000 0.00000 0.00000 0.16532 D37 -1.26601 0.00407 0.00000 0.00000 0.00000 -1.26601 D38 2.92483 0.00521 0.00000 0.00000 0.00000 2.92483 D39 0.48280 0.00801 0.00000 0.00000 0.00000 0.48280 D40 1.88919 -0.00495 0.00000 0.00000 0.00000 1.88919 D41 -0.20315 -0.00381 0.00000 0.00000 0.00000 -0.20315 D42 -2.64518 -0.00101 0.00000 0.00000 0.00000 -2.64518 Item Value Threshold Converged? Maximum Force 0.066238 0.000450 NO RMS Force 0.013894 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 1.3335 1.5042 -DE/DX = 0.0045 ! ! R2 R(1,6) 2.0545 2.9687 1.5481 -DE/DX = -0.0338 ! ! R3 R(1,7) 1.0981 1.0885 1.0997 -DE/DX = 0.0035 ! ! R4 R(1,12) 1.0988 1.0868 1.098 -DE/DX = 0.0093 ! ! R5 R(2,3) 1.3933 1.54 1.3335 -DE/DX = -0.0662 ! ! R6 R(2,8) 1.0811 1.07 1.0919 -DE/DX = -0.0049 ! ! R7 R(3,4) 2.4487 1.5481 2.9687 -DE/DX = 0.0218 ! ! R8 R(3,13) 1.0877 1.098 1.0868 -DE/DX = -0.0087 ! ! R9 R(3,14) 1.0877 1.0997 1.0885 -DE/DX = -0.0123 ! ! R10 R(4,5) 1.3802 1.5042 1.3335 -DE/DX = -0.0521 ! ! R11 R(4,15) 1.0873 1.0997 1.0868 -DE/DX = -0.0108 ! ! R12 R(4,16) 1.0883 1.098 1.0885 -DE/DX = -0.0094 ! ! R13 R(5,6) 1.4555 1.3335 1.54 -DE/DX = -0.0145 ! ! R14 R(5,9) 1.0772 1.0919 1.07 -DE/DX = -0.0036 ! ! R15 R(6,10) 1.089 1.0868 1.098 -DE/DX = -0.0104 ! ! R16 R(6,11) 1.0897 1.0885 1.0997 -DE/DX = -0.0128 ! ! A1 A(2,1,6) 107.8259 88.6182 112.672 -DE/DX = 0.0052 ! ! A2 A(2,1,7) 118.4839 121.6516 109.7813 -DE/DX = 0.0048 ! ! A3 A(2,1,12) 117.3575 121.8702 109.7421 -DE/DX = -0.0208 ! ! A4 A(6,1,7) 133.6874 111.9938 108.1899 -DE/DX = -0.0102 ! ! A5 A(6,1,12) 87.2878 69.3911 109.6058 -DE/DX = -0.0056 ! ! A6 A(7,1,12) 72.6496 116.4777 106.6601 -DE/DX = 0.0317 ! ! A7 A(1,2,3) 122.5202 118.9817 125.2868 -DE/DX = 0.0007 ! ! A8 A(1,2,8) 118.0639 120.5092 115.7269 -DE/DX = 0.0006 ! ! A9 A(3,2,8) 119.038 120.5092 118.9817 -DE/DX = -0.002 ! ! A10 A(2,3,4) 92.8221 112.672 80.6954 -DE/DX = 0.001 ! ! A11 A(2,3,13) 118.8755 109.7421 121.8702 -DE/DX = 0.0018 ! ! A12 A(2,3,14) 121.9759 109.7813 121.6516 -DE/DX = -0.0015 ! ! A13 A(4,3,13) 111.1399 109.6058 113.4871 -DE/DX = -0.0017 ! ! A14 A(4,3,14) 87.0181 108.1899 76.5353 -DE/DX = -0.0083 ! ! A15 A(13,3,14) 114.908 106.6601 116.4777 -DE/DX = 0.003 ! ! A16 A(3,4,5) 99.1063 112.672 88.6182 -DE/DX = -0.0036 ! ! A17 A(3,4,15) 88.8815 108.1899 69.3911 -DE/DX = -0.0078 ! ! A18 A(3,4,16) 109.4387 109.6058 111.9938 -DE/DX = -0.0048 ! ! A19 A(5,4,15) 121.1068 109.7813 121.8702 -DE/DX = -0.0002 ! ! A20 A(5,4,16) 118.1945 109.7421 121.6516 -DE/DX = 0.0054 ! ! A21 A(15,4,16) 113.2543 106.6601 116.4777 -DE/DX = 0.0031 ! ! A22 A(4,5,6) 121.2459 125.2868 118.9817 -DE/DX = 0.0012 ! ! A23 A(4,5,9) 119.1726 115.7269 120.5092 -DE/DX = 0.0018 ! ! A24 A(6,5,9) 119.577 118.9817 120.5092 -DE/DX = -0.0028 ! ! A25 A(1,6,5) 99.5742 80.6954 112.672 -DE/DX = 0.0093 ! ! A26 A(1,6,10) 111.1912 113.4871 109.6058 -DE/DX = -0.0054 ! ! A27 A(1,6,11) 94.3603 76.5353 108.1899 -DE/DX = -0.0004 ! ! A28 A(5,6,10) 117.1155 121.8702 109.7421 -DE/DX = -0.0019 ! ! A29 A(5,6,11) 118.0147 121.6516 109.7813 -DE/DX = -0.0032 ! ! A30 A(10,6,11) 112.7771 116.4777 106.6601 -DE/DX = 0.0025 ! ! D1 D(6,1,2,3) 75.1933 64.9427 86.3 -DE/DX = -0.0039 ! ! D2 D(6,1,2,8) -97.6755 -115.0573 -94.4963 -DE/DX = 0.0028 ! ! D3 D(7,1,2,3) -105.3338 -179.8937 -34.3482 -DE/DX = -0.0232 ! ! D4 D(7,1,2,8) 81.7975 0.1063 144.8556 -DE/DX = -0.0165 ! ! D5 D(12,1,2,3) -21.146 0.3841 -151.2698 -DE/DX = 0.0077 ! ! D6 D(12,1,2,8) 165.9852 -179.6159 27.934 -DE/DX = 0.0144 ! ! D7 D(2,1,6,5) -0.583 -2.6805 0.0 -DE/DX = -0.0004 ! ! D8 D(2,1,6,10) 123.5518 118.1281 122.5068 -DE/DX = 0.0003 ! ! D9 D(2,1,6,11) -119.9615 -128.5546 -121.5557 -DE/DX = 0.0013 ! ! D10 D(7,1,6,5) -179.9423 -126.485 121.5557 -DE/DX = 0.0229 ! ! D11 D(7,1,6,10) -55.8076 -5.6764 -115.9374 -DE/DX = 0.0236 ! ! D12 D(7,1,6,11) 60.6791 107.6409 0.0 -DE/DX = 0.0246 ! ! D13 D(12,1,6,5) 117.3232 122.3023 -122.5068 -DE/DX = -0.0236 ! ! D14 D(12,1,6,10) -118.5421 -116.889 0.0 -DE/DX = -0.023 ! ! D15 D(12,1,6,11) -2.0554 -3.5717 115.9374 -DE/DX = -0.0219 ! ! D16 D(1,2,3,4) -67.3029 -77.42 -68.4929 -DE/DX = 0.009 ! ! D17 D(1,2,3,13) 176.6228 160.1498 179.5641 -DE/DX = 0.0097 ! ! D18 D(1,2,3,14) 20.942 43.2282 -0.7137 -DE/DX = -0.0002 ! ! D19 D(8,2,3,4) 105.4993 102.58 112.3271 -DE/DX = 0.0024 ! ! D20 D(8,2,3,13) -10.575 -19.8502 0.3841 -DE/DX = 0.0031 ! ! D21 D(8,2,3,14) -166.2558 -136.7718 -179.8937 -DE/DX = -0.0068 ! ! D22 D(2,3,4,5) -1.6668 0.0 -2.6805 -DE/DX = 0.0005 ! ! D23 D(2,3,4,15) 119.6789 121.5557 122.3023 -DE/DX = -0.0014 ! ! D24 D(2,3,4,16) -125.9989 -122.5068 -126.485 -DE/DX = -0.0017 ! ! D25 D(13,3,4,5) 120.8428 122.5068 118.1281 -DE/DX = 0.0025 ! ! D26 D(13,3,4,15) -117.8115 -115.9374 -116.889 -DE/DX = 0.0007 ! ! D27 D(13,3,4,16) -3.4893 0.0 -5.6764 -DE/DX = 0.0003 ! ! D28 D(14,3,4,5) -123.5613 -121.5557 -128.5546 -DE/DX = 0.0022 ! ! D29 D(14,3,4,15) -2.2156 0.0 -3.5717 -DE/DX = 0.0003 ! ! D30 D(14,3,4,16) 112.1066 115.9374 107.6409 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 72.3217 86.3 64.9427 -DE/DX = -0.0077 ! ! D32 D(3,4,5,9) -108.455 -94.4963 -115.0573 -DE/DX = 0.0012 ! ! D33 D(15,4,5,6) -21.9006 -34.3482 0.3841 -DE/DX = 0.0038 ! ! D34 D(15,4,5,9) 157.3226 144.8556 -179.6159 -DE/DX = 0.0128 ! ! D35 D(16,4,5,6) -169.7513 -151.2698 -179.8937 -DE/DX = -0.0136 ! ! D36 D(16,4,5,9) 9.4719 27.934 0.1063 -DE/DX = -0.0046 ! ! D37 D(4,5,6,1) -72.537 -68.4929 -77.42 -DE/DX = 0.0041 ! ! D38 D(4,5,6,10) 167.5803 179.5641 160.1498 -DE/DX = 0.0052 ! ! D39 D(4,5,6,11) 27.6625 -0.7137 43.2282 -DE/DX = 0.008 ! ! D40 D(9,5,6,1) 108.2428 112.3271 102.58 -DE/DX = -0.005 ! ! D41 D(9,5,6,10) -11.6399 0.3841 -19.8502 -DE/DX = -0.0038 ! ! D42 D(9,5,6,11) -151.5576 -179.8937 -136.7718 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.568204 3.559977 1.305294 2 6 0 -4.971960 3.590086 0.002876 3 6 0 -4.649733 2.431237 -0.700386 4 6 0 -2.896922 1.807506 0.891675 5 6 0 -2.981350 2.889470 1.744499 6 6 0 -4.106141 3.047428 2.654645 7 1 0 -6.634749 3.803945 1.398753 8 1 0 -4.661087 4.547171 -0.392164 9 1 0 -2.191970 3.622421 1.742555 10 1 0 -4.010426 3.799840 3.436141 11 1 0 -4.619159 2.148402 2.995162 12 1 0 -6.090326 2.639265 1.600468 13 1 0 -4.250195 2.522248 -1.707957 14 1 0 -5.114611 1.473680 -0.476690 15 1 0 -3.439414 0.887592 1.095898 16 1 0 -1.962891 1.645857 0.357057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432727 0.000000 3 C 2.477982 1.393319 0.000000 4 C 3.221488 2.876341 2.448683 0.000000 5 C 2.708190 2.736173 2.995153 1.380247 0.000000 6 C 2.054527 2.841830 3.454188 2.471372 1.455497 7 H 1.098078 2.181531 3.198594 4.267816 3.781948 8 H 2.163048 1.081069 2.138295 3.502326 3.183523 9 H 3.405003 3.279615 3.664353 2.124823 1.077192 10 H 2.650418 3.571534 4.403708 3.418128 2.179318 11 H 2.397684 3.340165 3.706482 2.739885 2.189922 12 H 1.098841 2.169587 2.722593 3.375210 3.122352 13 H 3.448726 2.142002 1.087710 3.016669 3.696522 14 H 2.780980 2.174743 1.087688 2.627167 3.389534 15 H 3.423044 3.293458 2.659765 1.087312 2.153606 16 H 4.190619 3.599995 2.992345 1.088283 2.123400 6 7 8 9 10 6 C 0.000000 7 H 2.922917 0.000000 8 H 3.440965 2.766788 0.000000 9 H 2.196946 4.459758 3.392452 0.000000 10 H 1.089047 3.322354 3.954464 2.491283 0.000000 11 H 1.089673 3.058096 4.150883 3.103708 1.814461 12 H 2.283610 1.301371 3.106995 4.022930 3.007094 13 H 4.396460 4.120740 2.449583 4.165658 5.305797 14 H 3.646773 3.355330 3.107921 4.252525 4.684068 15 H 2.745743 4.336704 4.135134 3.074666 3.779416 16 H 3.440470 5.250594 4.032272 2.424642 4.279347 11 12 13 14 15 11 H 0.000000 12 H 2.085773 0.000000 13 H 4.732360 3.787539 0.000000 14 H 3.571342 2.573945 1.833774 0.000000 15 H 2.566835 3.217185 3.345306 2.371248 0.000000 16 H 3.777289 4.423647 3.203764 3.264677 1.816858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4264241 3.4434610 2.2503379 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20035 -11.17488 -11.16677 -11.16608 -11.16573 Alpha occ. eigenvalues -- -11.16460 -1.07593 -1.02995 -0.93488 -0.88202 Alpha occ. eigenvalues -- -0.77513 -0.73926 -0.64736 -0.61881 -0.59584 Alpha occ. eigenvalues -- -0.56799 -0.52958 -0.52394 -0.49171 -0.48222 Alpha occ. eigenvalues -- -0.40444 -0.32192 -0.29255 Alpha virt. eigenvalues -- 0.12941 0.15198 0.26568 0.28095 0.29659 Alpha virt. eigenvalues -- 0.30218 0.32248 0.36017 0.36145 0.37673 Alpha virt. eigenvalues -- 0.37880 0.40101 0.41703 0.48202 0.54547 Alpha virt. eigenvalues -- 0.58048 0.62012 0.84968 0.88887 0.96583 Alpha virt. eigenvalues -- 0.97862 0.99871 1.01764 1.03559 1.04132 Alpha virt. eigenvalues -- 1.06089 1.07921 1.12095 1.14233 1.21912 Alpha virt. eigenvalues -- 1.24846 1.27691 1.28137 1.28742 1.30928 Alpha virt. eigenvalues -- 1.33980 1.35985 1.38188 1.39701 1.41368 Alpha virt. eigenvalues -- 1.41649 1.43129 1.48370 1.60137 1.62022 Alpha virt. eigenvalues -- 1.79900 1.85670 2.01038 2.04120 2.52824 Alpha virt. eigenvalues -- 2.66721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.443896 0.350706 -0.099407 -0.004555 -0.045110 0.182577 2 C 0.350706 5.258699 0.517249 -0.017571 -0.075743 -0.031981 3 C -0.099407 0.517249 5.297987 -0.019085 -0.020637 -0.001760 4 C -0.004555 -0.017571 -0.019085 5.257344 0.509663 -0.095185 5 C -0.045110 -0.075743 -0.020637 0.509663 5.320539 0.346308 6 C 0.182577 -0.031981 -0.001760 -0.095185 0.346308 5.271690 7 H 0.373519 -0.033963 0.004584 0.000045 0.000482 -0.000686 8 H -0.040372 0.400963 -0.043652 0.000701 0.000487 -0.000368 9 H 0.000366 -0.000303 0.000074 -0.037674 0.404118 -0.034242 10 H -0.009389 0.000282 -0.000004 0.002675 -0.041070 0.382967 11 H -0.024503 0.000953 -0.000046 0.000226 -0.047664 0.389869 12 H 0.362384 -0.057205 -0.005461 0.000863 0.000020 -0.034833 13 H 0.003282 -0.046944 0.382328 0.001403 0.000354 -0.000068 14 H -0.001009 -0.046933 0.393595 -0.005594 -0.000145 0.000009 15 H 0.000042 -0.000526 -0.006753 0.394060 -0.050675 -0.000351 16 H 0.000005 0.000202 -0.000215 0.389528 -0.047433 0.002784 7 8 9 10 11 12 1 C 0.373519 -0.040372 0.000366 -0.009389 -0.024503 0.362384 2 C -0.033963 0.400963 -0.000303 0.000282 0.000953 -0.057205 3 C 0.004584 -0.043652 0.000074 -0.000004 -0.000046 -0.005461 4 C 0.000045 0.000701 -0.037674 0.002675 0.000226 0.000863 5 C 0.000482 0.000487 0.404118 -0.041070 -0.047664 0.000020 6 C -0.000686 -0.000368 -0.034242 0.382967 0.389869 -0.034833 7 H 0.554504 -0.002655 0.000004 -0.000376 0.000739 -0.116765 8 H -0.002655 0.462759 0.000001 0.000028 -0.000007 0.003064 9 H 0.000004 0.000001 0.441961 -0.001597 0.001651 -0.000017 10 H -0.000376 0.000028 -0.001597 0.472752 -0.024504 0.001307 11 H 0.000739 -0.000007 0.001651 -0.024504 0.479174 -0.004729 12 H -0.116765 0.003064 -0.000017 0.001307 -0.004729 0.667314 13 H -0.000122 -0.000953 -0.000002 0.000000 0.000001 0.000209 14 H -0.000130 0.001759 0.000002 -0.000001 -0.000029 0.001517 15 H -0.000007 0.000007 0.001931 0.000012 0.001319 0.000080 16 H 0.000000 0.000001 -0.002172 -0.000049 -0.000010 0.000003 13 14 15 16 1 C 0.003282 -0.001009 0.000042 0.000005 2 C -0.046944 -0.046933 -0.000526 0.000202 3 C 0.382328 0.393595 -0.006753 -0.000215 4 C 0.001403 -0.005594 0.394060 0.389528 5 C 0.000354 -0.000145 -0.050675 -0.047433 6 C -0.000068 0.000009 -0.000351 0.002784 7 H -0.000122 -0.000130 -0.000007 0.000000 8 H -0.000953 0.001759 0.000007 0.000001 9 H -0.000002 0.000002 0.001931 -0.002172 10 H 0.000000 -0.000001 0.000012 -0.000049 11 H 0.000001 -0.000029 0.001319 -0.000010 12 H 0.000209 0.001517 0.000080 0.000003 13 H 0.487837 -0.025774 0.000030 0.000021 14 H -0.025774 0.474278 -0.000147 0.000000 15 H 0.000030 -0.000147 0.476789 -0.026858 16 H 0.000021 0.000000 -0.026858 0.477793 Mulliken atomic charges: 1 1 C -0.492430 2 C -0.217885 3 C -0.398798 4 C -0.376844 5 C -0.253495 6 C -0.376731 7 H 0.220827 8 H 0.218236 9 H 0.225899 10 H 0.216965 11 H 0.227561 12 H 0.182249 13 H 0.198399 14 H 0.208601 15 H 0.211046 16 H 0.206400 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089354 2 C 0.000351 3 C 0.008202 4 C 0.040602 5 C -0.027596 6 C 0.067796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5039.7309 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1706 Y= -0.9484 Z= 0.2633 Tot= 0.9989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7769 YY= -44.1123 ZZ= -37.9629 XY= 6.6464 XZ= -2.9722 YZ= 0.1281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8405 YY= -3.4950 ZZ= 2.6545 XY= 6.6464 XZ= -2.9722 YZ= 0.1281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 492.9731 YYY= -359.4640 ZZZ= -112.0799 XYY= 202.7418 XXY= -149.0800 XXZ= -16.1885 XZZ= 157.6202 YZZ= -107.9721 YYZ= -42.1068 XYZ= -0.7778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4415.1185 YYYY= -2202.1650 ZZZZ= -574.7869 XXXY= 1653.2099 XXXZ= 295.4360 YYYX= 1655.5015 YYYZ= -383.1220 ZZZX= 430.3915 ZZZY= -329.2884 XXYY= -1324.1897 XXZZ= -814.0229 YYZZ= -437.5561 XXYZ= -100.9675 YYXZ= 185.4662 ZZXY= 479.8638 N-N= 2.232645972246D+02 E-N=-9.843025099922D+02 KE= 2.306458069065D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BoatOpt Storage needed: 17286 in NPA, 22391 in NBO ( 268434016 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99843 -11.01889 2 C 1 S Val( 2S) 1.08122 -0.29267 3 C 1 S Ryd( 3S) 0.00148 2.10584 4 C 1 px Val( 2p) 1.13783 -0.04861 5 C 1 px Ryd( 3p) 0.00269 1.29186 6 C 1 py Val( 2p) 1.30903 -0.09507 7 C 1 py Ryd( 3p) 0.00409 1.17637 8 C 1 pz Val( 2p) 1.05490 -0.05187 9 C 1 pz Ryd( 3p) 0.00479 1.05094 10 C 2 S Cor( 1S) 1.99857 -10.99069 11 C 2 S Val( 2S) 0.96472 -0.19905 12 C 2 S Ryd( 3S) 0.00076 1.92992 13 C 2 px Val( 2p) 1.00660 -0.04127 14 C 2 px Ryd( 3p) 0.00401 1.14459 15 C 2 py Val( 2p) 1.17370 -0.03425 16 C 2 py Ryd( 3p) 0.00354 1.28625 17 C 2 pz Val( 2p) 1.06395 -0.03022 18 C 2 pz Ryd( 3p) 0.00517 1.13743 19 C 3 S Cor( 1S) 1.99875 -11.01009 20 C 3 S Val( 2S) 1.07156 -0.25757 21 C 3 S Ryd( 3S) 0.00097 1.93280 22 C 3 px Val( 2p) 1.04951 -0.05347 23 C 3 px Ryd( 3p) 0.00341 1.12557 24 C 3 py Val( 2p) 1.14913 -0.04322 25 C 3 py Ryd( 3p) 0.00412 1.07665 26 C 3 pz Val( 2p) 1.14844 -0.04553 27 C 3 pz Ryd( 3p) 0.00435 1.18703 28 C 4 S Cor( 1S) 1.99867 -11.01672 29 C 4 S Val( 2S) 1.06502 -0.25675 30 C 4 S Ryd( 3S) 0.00120 1.93233 31 C 4 px Val( 2p) 1.13934 -0.04940 32 C 4 px Ryd( 3p) 0.00498 1.26167 33 C 4 py Val( 2p) 1.13375 -0.05049 34 C 4 py Ryd( 3p) 0.00353 1.03173 35 C 4 pz Val( 2p) 1.05043 -0.05604 36 C 4 pz Ryd( 3p) 0.00379 1.06892 37 C 5 S Cor( 1S) 1.99857 -10.99384 38 C 5 S Val( 2S) 0.96447 -0.20896 39 C 5 S Ryd( 3S) 0.00072 1.91573 40 C 5 px Val( 2p) 1.10863 -0.03797 41 C 5 px Ryd( 3p) 0.00383 1.28463 42 C 5 py Val( 2p) 1.14751 -0.05713 43 C 5 py Ryd( 3p) 0.00375 1.21126 44 C 5 pz Val( 2p) 1.04374 -0.04803 45 C 5 pz Ryd( 3p) 0.00437 1.08897 46 C 6 S Cor( 1S) 1.99874 -11.05291 47 C 6 S Val( 2S) 1.08902 -0.29845 48 C 6 S Ryd( 3S) 0.00091 2.10818 49 C 6 px Val( 2p) 1.01233 -0.05286 50 C 6 px Ryd( 3p) 0.00413 1.07420 51 C 6 py Val( 2p) 1.19843 -0.07653 52 C 6 py Ryd( 3p) 0.00326 1.21189 53 C 6 pz Val( 2p) 1.08361 -0.06014 54 C 6 pz Ryd( 3p) 0.00359 1.09259 55 H 7 S Val( 1S) 0.72553 0.15506 56 H 7 S Ryd( 2S) 0.00250 1.00602 57 H 8 S Val( 1S) 0.77173 0.19355 58 H 8 S Ryd( 2S) 0.00105 0.92079 59 H 9 S Val( 1S) 0.76544 0.19476 60 H 9 S Ryd( 2S) 0.00077 0.89992 61 H 10 S Val( 1S) 0.75835 0.17118 62 H 10 S Ryd( 2S) 0.00051 0.93418 63 H 11 S Val( 1S) 0.76265 0.16000 64 H 11 S Ryd( 2S) 0.00086 0.97584 65 H 12 S Val( 1S) 0.77240 0.13204 66 H 12 S Ryd( 2S) 0.00305 1.07268 67 H 13 S Val( 1S) 0.78125 0.16360 68 H 13 S Ryd( 2S) 0.00074 0.93962 69 H 14 S Val( 1S) 0.77947 0.16112 70 H 14 S Ryd( 2S) 0.00074 0.97156 71 H 15 S Val( 1S) 0.77946 0.15461 72 H 15 S Ryd( 2S) 0.00084 0.96793 73 H 16 S Val( 1S) 0.77598 0.16039 74 H 16 S Ryd( 2S) 0.00063 0.93729 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.59447 1.99843 4.58298 0.01306 6.59447 C 2 -0.22101 1.99857 4.20896 0.01348 6.22101 C 3 -0.43023 1.99875 4.41864 0.01285 6.43023 C 4 -0.40072 1.99867 4.38855 0.01350 6.40072 C 5 -0.27559 1.99857 4.26435 0.01267 6.27559 C 6 -0.39403 1.99874 4.38340 0.01189 6.39403 H 7 0.27198 0.00000 0.72553 0.00250 0.72802 H 8 0.22722 0.00000 0.77173 0.00105 0.77278 H 9 0.23379 0.00000 0.76544 0.00077 0.76621 H 10 0.24113 0.00000 0.75835 0.00051 0.75887 H 11 0.23649 0.00000 0.76265 0.00086 0.76351 H 12 0.22455 0.00000 0.77240 0.00305 0.77545 H 13 0.21801 0.00000 0.78125 0.00074 0.78199 H 14 0.21979 0.00000 0.77947 0.00074 0.78021 H 15 0.21970 0.00000 0.77946 0.00084 0.78030 H 16 0.22339 0.00000 0.77598 0.00063 0.77661 ======================================================================= * Total * 0.00000 11.99172 33.91914 0.08914 46.00000 Natural Population -------------------------------------------------------- Core 11.99172 ( 99.9310% of 12) Valence 33.91914 ( 99.7622% of 34) Natural Minimal Basis 45.91086 ( 99.8062% of 46) Natural Rydberg Basis 0.08914 ( 0.1938% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.50)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 3 [core]2S( 1.07)2p( 3.35)3p( 0.01) C 4 [core]2S( 1.07)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 6 [core]2S( 1.09)2p( 3.29)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.77) H 13 1S( 0.78) H 14 1S( 0.78) H 15 1S( 0.78) H 16 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 42.95232 3.04768 6 14 0 3 3 3 0.80 2(2) 1.90 42.95232 3.04768 6 14 0 3 3 3 0.80 3(1) 1.80 45.43623 0.56377 6 17 0 0 0 2 0.19 4(2) 1.80 45.43623 0.56377 6 17 0 0 0 2 0.19 5(1) 1.70 45.43623 0.56377 6 17 0 0 0 2 0.19 6(2) 1.70 45.43623 0.56377 6 17 0 0 0 2 0.19 7(1) 1.60 45.43623 0.56377 6 17 0 0 0 2 0.19 8(2) 1.60 45.43623 0.56377 6 17 0 0 0 2 0.19 9(1) 1.50 45.43623 0.56377 6 17 0 0 0 2 0.19 10(2) 1.50 45.43623 0.56377 6 17 0 0 0 2 0.19 11(1) 1.80 45.43623 0.56377 6 17 0 0 0 2 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 11.99170 ( 99.931% of 12) Valence Lewis 33.44454 ( 98.366% of 34) ================== ============================ Total Lewis 45.43623 ( 98.774% of 46) ----------------------------------------------------- Valence non-Lewis 0.50802 ( 1.104% of 46) Rydberg non-Lewis 0.05575 ( 0.121% of 46) ================== ============================ Total non-Lewis 0.56377 ( 1.226% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98911) BD ( 1) C 1 - C 2 ( 49.62%) 0.7044* C 1 s( 35.76%)p 1.80( 64.24%) -0.0002 -0.5976 -0.0239 -0.3545 -0.0139 -0.0475 -0.0174 0.7152 0.0485 ( 50.38%) 0.7098* C 2 s( 34.00%)p 1.94( 66.00%) -0.0001 -0.5831 -0.0054 0.3575 0.0096 0.0129 -0.0258 -0.7286 -0.0180 2. (1.86619) BD ( 1) C 1 - C 6 ( 55.85%) 0.7473* C 1 s( 19.81%)p 4.05( 80.19%) 0.0008 0.4450 -0.0115 0.5744 -0.0305 0.1587 -0.0092 0.6673 -0.0215 ( 44.15%) 0.6645* C 6 s( 9.57%)p 9.45( 90.43%) 0.0005 0.3091 -0.0131 -0.6703 0.0310 0.3802 -0.0176 -0.5548 0.0374 3. (1.97692) BD ( 1) C 1 - H 7 ( 63.66%) 0.7979* C 1 s( 27.79%)p 2.60( 72.21%) 0.0001 0.5272 -0.0021 -0.6902 0.0044 0.4783 0.0075 0.1295 0.0123 ( 36.34%) 0.6028* H 7 s(100.00%) 1.0000 -0.0062 4. (1.98046) BD ( 1) C 1 - H 12 ( 61.36%) 0.7833* C 1 s( 16.62%)p 5.02( 83.38%) -0.0002 -0.4075 0.0132 0.2569 0.0075 0.8623 -0.0117 -0.1545 -0.0146 ( 38.64%) 0.6216* H 12 s(100.00%) -1.0000 0.0046 5. (1.98886) BD ( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 35.72%)p 1.80( 64.28%) 0.0000 0.5976 0.0088 0.2206 0.0110 -0.6692 -0.0132 -0.3804 -0.0369 ( 49.58%) 0.7042* C 3 s( 37.70%)p 1.65( 62.30%) 0.0003 0.6137 0.0200 -0.1389 -0.0176 0.6448 0.0433 0.4307 0.0151 6. (1.87736) BD ( 2) C 2 - C 3 ( 49.18%) 0.7012* C 2 s( 0.41%)p99.99( 99.59%) 0.0004 -0.0639 -0.0018 0.8735 -0.0387 -0.0410 0.0063 0.4788 -0.0209 ( 50.82%) 0.7129* C 3 s( 0.58%)p99.99( 99.42%) 0.0002 0.0761 -0.0071 0.8763 -0.0411 -0.1776 0.0087 0.4386 -0.0235 7. (1.98276) BD ( 1) C 2 - H 8 ( 61.54%) 0.7844* C 2 s( 29.89%)p 2.35( 70.11%) -0.0004 0.5466 -0.0126 0.2420 -0.0068 0.7411 -0.0056 -0.3054 0.0036 ( 38.46%) 0.6202* H 8 s(100.00%) 1.0000 0.0016 8. (1.99111) BD ( 1) C 3 - H 13 ( 60.92%) 0.7805* C 3 s( 30.23%)p 2.31( 69.77%) -0.0001 0.5498 -0.0067 0.3439 0.0001 0.0592 -0.0176 -0.7587 -0.0072 ( 39.08%) 0.6251* H 13 s(100.00%) 1.0000 0.0001 9. (1.98915) BD ( 1) C 3 - H 14 ( 61.02%) 0.7811* C 3 s( 31.50%)p 2.17( 68.50%) -0.0001 0.5612 -0.0093 -0.3049 -0.0013 -0.7395 -0.0085 0.2112 -0.0220 ( 38.98%) 0.6244* H 14 s(100.00%) 1.0000 0.0006 10. (1.98926) BD ( 1) C 4 - C 5 ( 49.35%) 0.7025* C 4 s( 37.22%)p 1.69( 62.78%) 0.0003 0.6096 0.0227 -0.0680 0.0063 0.6250 0.0376 0.4798 0.0316 ( 50.65%) 0.7117* C 5 s( 36.09%)p 1.77( 63.91%) 0.0001 0.6007 0.0105 0.0469 0.0274 -0.6280 -0.0184 -0.4906 -0.0279 11. (1.88285) BD ( 2) C 4 - C 5 ( 48.32%) 0.6952* C 4 s( 1.59%)p62.04( 98.41%) -0.0004 -0.1258 0.0064 0.5404 -0.0282 -0.3833 0.0168 0.7368 -0.0345 ( 51.68%) 0.7189* C 5 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0070 0.0027 0.5157 -0.0218 -0.4982 0.0135 0.6958 -0.0308 12. (1.98879) BD ( 1) C 4 - H 15 ( 61.02%) 0.7812* C 4 s( 31.10%)p 2.22( 68.90%) -0.0001 0.5576 -0.0102 -0.4791 0.0168 -0.6702 -0.0155 0.0986 -0.0074 ( 38.98%) 0.6243* H 15 s(100.00%) 1.0000 0.0005 13. (1.99010) BD ( 1) C 4 - H 16 ( 61.15%) 0.7820* C 4 s( 30.12%)p 2.32( 69.88%) -0.0001 0.5488 -0.0076 0.6875 -0.0027 -0.1028 -0.0161 -0.4640 -0.0063 ( 38.85%) 0.6233* H 16 s(100.00%) 1.0000 -0.0003 14. (1.98859) BD ( 1) C 5 - C 6 ( 49.78%) 0.7055* C 5 s( 32.93%)p 2.04( 67.07%) 0.0001 0.5739 0.0027 -0.6228 -0.0002 0.0924 0.0238 0.5226 0.0233 ( 50.22%) 0.7087* C 6 s( 33.19%)p 2.01( 66.81%) 0.0003 0.5759 0.0164 0.6335 0.0385 -0.0924 0.0002 -0.5066 -0.0088 15. (1.98399) BD ( 1) C 5 - H 9 ( 61.76%) 0.7859* C 5 s( 30.97%)p 2.23( 69.03%) -0.0004 0.5564 -0.0112 0.5854 -0.0045 0.5893 -0.0060 -0.0174 0.0026 ( 38.24%) 0.6184* H 9 s(100.00%) 1.0000 0.0009 16. (1.99124) BD ( 1) C 6 - H 10 ( 62.06%) 0.7878* C 6 s( 28.72%)p 2.48( 71.28%) 0.0000 0.5359 -0.0011 0.0809 -0.0124 0.5858 0.0000 0.6024 0.0101 ( 37.94%) 0.6160* H 10 s(100.00%) 1.0000 -0.0001 17. (1.98779) BD ( 1) C 6 - H 11 ( 61.85%) 0.7864* C 6 s( 28.45%)p 2.52( 71.55%) -0.0001 0.5333 -0.0066 -0.3753 -0.0027 -0.7097 0.0044 0.2656 0.0228 ( 38.15%) 0.6177* H 11 s(100.00%) 1.0000 0.0009 18. (1.99841) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0006 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 19. (1.99857) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0003 0.0000 0.0003 0.0000 -0.0004 0.0000 20. (1.99875) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 21. (1.99867) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0004 0.0000 0.0001 0.0000 22. (1.99857) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 0.0001 0.0000 23. (1.99873) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0005 0.0000 24. (0.00377) RY*( 1) C 1 s( 4.37%)p21.87( 95.63%) 0.0000 0.0109 0.2088 -0.0129 0.0744 -0.0108 -0.9660 -0.0042 -0.1318 25. (0.00176) RY*( 2) C 1 s( 15.38%)p 5.50( 84.62%) 0.0000 0.0013 0.3921 0.0098 0.9049 -0.0070 0.1577 0.0418 -0.0257 26. (0.00138) RY*( 3) C 1 s( 1.85%)p53.04( 98.15%) 0.0000 0.0270 0.1333 0.0394 -0.0106 0.0103 -0.1065 -0.0223 0.9838 27. (0.00011) RY*( 4) C 1 s( 78.41%)p 0.28( 21.59%) 0.0000 -0.0102 0.8854 -0.0148 -0.4175 -0.0068 0.1736 0.0164 -0.1044 28. (0.00373) RY*( 1) C 2 s( 0.08%)p99.99( 99.92%) 0.0000 0.0069 0.0265 0.0001 -0.6068 -0.0231 -0.4274 -0.0154 0.6690 29. (0.00280) RY*( 2) C 2 s( 2.64%)p36.93( 97.36%) 0.0000 -0.0019 0.1624 -0.0249 -0.0411 0.0211 -0.8103 0.0305 -0.5598 30. (0.00206) RY*( 3) C 2 s( 2.69%)p36.15( 97.31%) 0.0000 0.0052 0.1640 0.0368 0.7851 -0.0013 -0.3434 0.0231 0.4866 31. (0.00032) RY*( 4) C 2 s( 94.58%)p 0.06( 5.42%) 0.0000 -0.0025 0.9725 0.0027 -0.1092 0.0130 0.2047 -0.0122 -0.0066 32. (0.00443) RY*( 1) C 3 s( 1.76%)p55.69( 98.24%) 0.0000 0.0072 0.1326 0.0022 -0.3766 -0.0121 -0.4763 0.0076 0.7832 33. (0.00113) RY*( 2) C 3 s( 3.40%)p28.39( 96.60%) 0.0000 -0.0137 0.1840 -0.0022 -0.3426 -0.0419 0.8594 -0.0390 0.3266 34. (0.00083) RY*( 3) C 3 s( 23.30%)p 3.29( 76.70%) 0.0000 0.0124 0.4825 0.0372 0.7972 -0.0206 0.0813 0.0148 0.3504 35. (0.00007) RY*( 4) C 3 s( 71.53%)p 0.40( 28.47%) 36. (0.00468) RY*( 1) C 4 s( 2.70%)p35.99( 97.30%) 0.0000 0.0082 0.1642 -0.0151 -0.8988 -0.0074 -0.2027 -0.0061 0.3517 37. (0.00127) RY*( 2) C 4 s( 13.43%)p 6.45( 86.57%) 0.0000 -0.0075 0.3664 0.0011 -0.0383 -0.0426 0.8948 -0.0379 0.2455 38. (0.00106) RY*( 3) C 4 s( 9.35%)p 9.69( 90.65%) 0.0000 0.0179 0.3053 -0.0282 -0.3161 0.0267 0.1064 -0.0213 -0.8906 39. (0.00006) RY*( 4) C 4 s( 74.49%)p 0.34( 25.51%) 40. (0.00337) RY*( 1) C 5 s( 0.09%)p99.99( 99.91%) 0.0000 0.0091 0.0292 -0.0181 -0.7061 -0.0024 -0.7066 0.0019 -0.0282 41. (0.00277) RY*( 2) C 5 s( 0.90%)p99.99( 99.10%) 0.0000 -0.0084 0.0946 -0.0224 0.4557 0.0354 -0.4200 0.0297 -0.7773 42. (0.00144) RY*( 3) C 5 s( 11.49%)p 7.71( 88.51%) 0.0000 0.0056 0.3389 -0.0145 -0.5158 0.0187 0.5521 -0.0289 -0.5594 43. (0.00028) RY*( 4) C 5 s( 87.51%)p 0.14( 12.49%) 0.0000 -0.0033 0.9355 0.0148 0.1625 0.0050 -0.1354 0.0092 0.2825 44. (0.00424) RY*( 1) C 6 s( 3.68%)p26.15( 96.32%) 0.0000 0.0169 0.1912 -0.0117 -0.3721 -0.0041 -0.7922 -0.0093 -0.4437 45. (0.00147) RY*( 2) C 6 s( 3.18%)p30.48( 96.82%) 0.0000 -0.0022 0.1782 -0.0318 0.7418 0.0019 0.0546 0.0308 -0.6427 46. (0.00088) RY*( 3) C 6 s( 20.61%)p 3.85( 79.39%) 0.0000 0.0236 0.4534 -0.0302 -0.5171 0.0104 0.5894 -0.0299 -0.4210 47. (0.00008) RY*( 4) C 6 s( 72.60%)p 0.38( 27.40%) 48. (0.00252) RY*( 1) H 7 s(100.00%) 0.0062 1.0000 49. (0.00105) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 50. (0.00077) RY*( 1) H 9 s(100.00%) -0.0009 1.0000 51. (0.00051) RY*( 1) H 10 s(100.00%) 0.0001 1.0000 52. (0.00086) RY*( 1) H 11 s(100.00%) -0.0009 1.0000 53. (0.00307) RY*( 1) H 12 s(100.00%) 0.0046 1.0000 54. (0.00074) RY*( 1) H 13 s(100.00%) -0.0001 1.0000 55. (0.00074) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 56. (0.00084) RY*( 1) H 15 s(100.00%) -0.0005 1.0000 57. (0.00063) RY*( 1) H 16 s(100.00%) 0.0003 1.0000 58. (0.00999) BD*( 1) C 1 - C 2 ( 50.38%) 0.7098* C 1 s( 35.76%)p 1.80( 64.24%) -0.0002 -0.5976 -0.0239 -0.3545 -0.0139 -0.0475 -0.0174 0.7152 0.0485 ( 49.62%) -0.7044* C 2 s( 34.00%)p 1.94( 66.00%) -0.0001 -0.5831 -0.0054 0.3575 0.0096 0.0129 -0.0258 -0.7286 -0.0180 59. (0.16392) BD*( 1) C 1 - C 6 ( 44.15%) 0.6645* C 1 s( 19.81%)p 4.05( 80.19%) -0.0008 -0.4450 0.0115 -0.5744 0.0305 -0.1587 0.0092 -0.6673 0.0215 ( 55.85%) -0.7473* C 6 s( 9.57%)p 9.45( 90.43%) -0.0005 -0.3091 0.0131 0.6703 -0.0310 -0.3802 0.0176 0.5548 -0.0374 60. (0.01114) BD*( 1) C 1 - H 7 ( 36.34%) 0.6028* C 1 s( 27.79%)p 2.60( 72.21%) -0.0001 -0.5272 0.0021 0.6902 -0.0044 -0.4783 -0.0075 -0.1295 -0.0123 ( 63.66%) -0.7979* H 7 s(100.00%) -1.0000 0.0062 61. (0.01173) BD*( 1) C 1 - H 12 ( 38.64%) 0.6216* C 1 s( 16.62%)p 5.02( 83.38%) 0.0002 0.4075 -0.0132 -0.2569 -0.0075 -0.8623 0.0117 0.1545 0.0146 ( 61.36%) -0.7833* H 12 s(100.00%) 1.0000 -0.0046 62. (0.01128) BD*( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 35.72%)p 1.80( 64.28%) 0.0000 -0.5976 -0.0088 -0.2206 -0.0110 0.6692 0.0132 0.3804 0.0369 ( 50.42%) -0.7100* C 3 s( 37.70%)p 1.65( 62.30%) -0.0003 -0.6137 -0.0200 0.1389 0.0176 -0.6448 -0.0433 -0.4307 -0.0151 63. (0.09691) BD*( 2) C 2 - C 3 ( 50.82%) 0.7129* C 2 s( 0.41%)p99.99( 99.59%) 0.0004 -0.0639 -0.0018 0.8735 -0.0387 -0.0410 0.0063 0.4788 -0.0209 ( 49.18%) -0.7012* C 3 s( 0.58%)p99.99( 99.42%) 0.0002 0.0761 -0.0071 0.8763 -0.0411 -0.1776 0.0087 0.4386 -0.0235 64. (0.01472) BD*( 1) C 2 - H 8 ( 38.46%) 0.6202* C 2 s( 29.89%)p 2.35( 70.11%) 0.0004 -0.5466 0.0126 -0.2420 0.0068 -0.7411 0.0056 0.3054 -0.0036 ( 61.54%) -0.7844* H 8 s(100.00%) -1.0000 -0.0016 65. (0.00514) BD*( 1) C 3 - H 13 ( 39.08%) 0.6251* C 3 s( 30.23%)p 2.31( 69.77%) 0.0001 -0.5498 0.0067 -0.3439 -0.0001 -0.0592 0.0176 0.7587 0.0072 ( 60.92%) -0.7805* H 13 s(100.00%) -1.0000 -0.0001 66. (0.00667) BD*( 1) C 3 - H 14 ( 38.98%) 0.6244* C 3 s( 31.50%)p 2.17( 68.50%) 0.0001 -0.5612 0.0093 0.3049 0.0013 0.7395 0.0085 -0.2112 0.0220 ( 61.02%) -0.7811* H 14 s(100.00%) -1.0000 -0.0006 67. (0.00977) BD*( 1) C 4 - C 5 ( 50.65%) 0.7117* C 4 s( 37.22%)p 1.69( 62.78%) 0.0003 0.6096 0.0227 -0.0680 0.0063 0.6250 0.0376 0.4798 0.0316 ( 49.35%) -0.7025* C 5 s( 36.09%)p 1.77( 63.91%) 0.0001 0.6007 0.0105 0.0469 0.0274 -0.6280 -0.0184 -0.4906 -0.0279 68. (0.12275) BD*( 2) C 4 - C 5 ( 51.68%) 0.7189* C 4 s( 1.59%)p62.04( 98.41%) -0.0004 -0.1258 0.0064 0.5404 -0.0282 -0.3833 0.0168 0.7368 -0.0345 ( 48.32%) -0.6952* C 5 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0070 0.0027 0.5157 -0.0218 -0.4982 0.0135 0.6958 -0.0308 69. (0.00707) BD*( 1) C 4 - H 15 ( 38.98%) 0.6243* C 4 s( 31.10%)p 2.22( 68.90%) 0.0001 -0.5576 0.0102 0.4791 -0.0168 0.6702 0.0155 -0.0986 0.0074 ( 61.02%) -0.7812* H 15 s(100.00%) -1.0000 -0.0005 70. (0.00452) BD*( 1) C 4 - H 16 ( 38.85%) 0.6233* C 4 s( 30.12%)p 2.32( 69.88%) 0.0001 -0.5488 0.0076 -0.6875 0.0027 0.1028 0.0161 0.4640 0.0063 ( 61.15%) -0.7820* H 16 s(100.00%) -1.0000 0.0003 71. (0.00996) BD*( 1) C 5 - C 6 ( 50.22%) 0.7087* C 5 s( 32.93%)p 2.04( 67.07%) 0.0001 0.5739 0.0027 -0.6228 -0.0002 0.0924 0.0238 0.5226 0.0233 ( 49.78%) -0.7055* C 6 s( 33.19%)p 2.01( 66.81%) 0.0003 0.5759 0.0164 0.6335 0.0385 -0.0924 0.0002 -0.5066 -0.0088 72. (0.01103) BD*( 1) C 5 - H 9 ( 38.24%) 0.6184* C 5 s( 30.97%)p 2.23( 69.03%) 0.0004 -0.5564 0.0112 -0.5854 0.0045 -0.5893 0.0060 0.0174 -0.0026 ( 61.76%) -0.7859* H 9 s(100.00%) -1.0000 -0.0009 73. (0.00457) BD*( 1) C 6 - H 10 ( 37.94%) 0.6160* C 6 s( 28.72%)p 2.48( 71.28%) 0.0000 -0.5359 0.0011 -0.0809 0.0124 -0.5858 0.0000 -0.6024 -0.0101 ( 62.06%) -0.7878* H 10 s(100.00%) -1.0000 0.0001 74. (0.00683) BD*( 1) C 6 - H 11 ( 38.15%) 0.6177* C 6 s( 28.45%)p 2.52( 71.55%) 0.0001 -0.5333 0.0066 0.3753 0.0027 0.7097 -0.0044 -0.2656 -0.0228 ( 61.85%) -0.7864* H 11 s(100.00%) -1.0000 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 155.4 2.9 153.9 10.0 3.4 26.2 178.0 2.6 2. BD ( 1) C 1 - C 6 48.9 340.7 41.1 15.4 25.5 125.1 150.4 10.0 3. BD ( 1) C 1 - H 7 85.1 167.1 80.4 144.7 22.7 -- -- -- 4. BD ( 1) C 1 - H 12 74.4 240.4 79.3 252.7 12.9 -- -- -- 5. BD ( 1) C 2 - C 3 120.3 285.5 120.1 288.7 2.8 57.7 102.8 3.1 6. BD ( 2) C 2 - C 3 120.3 285.5 118.7 177.6 89.4 64.0 348.6 97.5 8. BD ( 1) C 3 - H 13 157.9 12.8 155.7 6.9 3.2 -- -- -- 9. BD ( 1) C 3 - H 14 78.1 244.1 76.8 247.7 3.8 -- -- -- 10. BD ( 1) C 4 - C 5 51.8 94.5 -- -- -- 128.6 276.6 1.7 11. BD ( 2) C 4 - C 5 51.8 94.5 138.1 144.4 97.0 46.1 315.5 90.0 12. BD ( 1) C 4 - H 15 79.2 239.5 83.7 236.0 5.7 -- -- -- 13. BD ( 1) C 4 - H 16 119.4 350.2 124.1 350.2 4.7 -- -- -- 14. BD ( 1) C 5 - C 6 51.3 172.0 49.3 169.4 2.8 127.2 352.2 1.5 15. BD ( 1) C 5 - H 9 90.1 42.9 91.0 45.1 2.4 -- -- -- 17. BD ( 1) C 6 - H 11 71.8 240.3 70.2 241.8 2.2 -- -- -- 59. BD*( 1) C 1 - C 6 48.9 340.7 41.1 15.4 25.5 125.1 150.4 10.0 68. BD*( 2) C 4 - C 5 51.8 94.5 138.1 144.4 97.0 46.1 315.5 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 32. RY*( 1) C 3 3.16 2.23 0.075 1. BD ( 1) C 1 - C 2 / 42. RY*( 3) C 5 0.52 2.14 0.030 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 1.48 1.53 0.042 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 12 1.42 1.52 0.041 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - C 3 3.30 1.72 0.067 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - H 8 1.32 1.64 0.042 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 3 - H 13 1.99 1.60 0.051 2. BD ( 1) C 1 - C 6 / 28. RY*( 1) C 2 0.58 1.74 0.029 2. BD ( 1) C 1 - C 6 / 30. RY*( 3) C 2 0.57 1.63 0.028 2. BD ( 1) C 1 - C 6 / 42. RY*( 3) C 5 0.53 1.69 0.028 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) H 7 0.65 1.45 0.028 2. BD ( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 0.76 1.08 0.026 2. BD ( 1) C 1 - C 6 / 62. BD*( 1) C 2 - C 3 0.57 1.27 0.025 2. BD ( 1) C 1 - C 6 / 63. BD*( 2) C 2 - C 3 16.63 0.64 0.093 2. BD ( 1) C 1 - C 6 / 68. BD*( 2) C 4 - C 5 17.72 0.63 0.095 3. BD ( 1) C 1 - H 7 / 30. RY*( 3) C 2 1.21 1.85 0.042 3. BD ( 1) C 1 - H 7 / 53. RY*( 1) H 12 3.12 1.73 0.066 3. BD ( 1) C 1 - H 7 / 58. BD*( 1) C 1 - C 2 1.11 1.42 0.036 3. BD ( 1) C 1 - H 7 / 59. BD*( 1) C 1 - C 6 1.62 0.87 0.035 3. BD ( 1) C 1 - H 7 / 61. BD*( 1) C 1 - H 12 4.46 1.29 0.068 3. BD ( 1) C 1 - H 7 / 62. BD*( 1) C 2 - C 3 2.73 1.49 0.057 3. BD ( 1) C 1 - H 7 / 63. BD*( 2) C 2 - C 3 2.52 0.86 0.042 4. BD ( 1) C 1 - H 12 / 29. RY*( 2) C 2 2.04 1.77 0.054 4. BD ( 1) C 1 - H 12 / 44. RY*( 1) C 6 0.56 1.95 0.030 4. BD ( 1) C 1 - H 12 / 48. RY*( 1) H 7 2.70 1.63 0.060 4. BD ( 1) C 1 - H 12 / 58. BD*( 1) C 1 - C 2 0.94 1.39 0.032 4. BD ( 1) C 1 - H 12 / 60. BD*( 1) C 1 - H 7 3.76 1.27 0.062 4. BD ( 1) C 1 - H 12 / 62. BD*( 1) C 2 - C 3 0.81 1.46 0.031 4. BD ( 1) C 1 - H 12 / 64. BD*( 1) C 2 - H 8 5.33 1.37 0.076 4. BD ( 1) C 1 - H 12 / 73. BD*( 1) C 6 - H 10 0.57 1.33 0.025 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 2.21 2.19 0.062 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.57 2.02 0.030 5. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 3.49 1.69 0.069 5. BD ( 1) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 1.82 1.57 0.048 5. BD ( 1) C 2 - C 3 / 63. BD*( 2) C 2 - C 3 0.83 1.13 0.028 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 2 - H 8 1.56 1.67 0.046 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 3 - H 13 1.22 1.64 0.040 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 3 - H 14 1.07 1.63 0.037 6. BD ( 2) C 2 - C 3 / 25. RY*( 2) C 1 0.53 1.70 0.028 6. BD ( 2) C 2 - C 3 / 59. BD*( 1) C 1 - C 6 18.76 0.54 0.090 6. BD ( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 3.58 0.97 0.054 6. BD ( 2) C 2 - C 3 / 68. BD*( 2) C 4 - C 5 8.38 0.52 0.059 7. BD ( 1) C 2 - H 8 / 24. RY*( 1) C 1 1.29 1.96 0.045 7. BD ( 1) C 2 - H 8 / 32. RY*( 1) C 3 1.65 2.03 0.052 7. BD ( 1) C 2 - H 8 / 58. BD*( 1) C 1 - C 2 1.07 1.45 0.035 7. BD ( 1) C 2 - H 8 / 61. BD*( 1) C 1 - H 12 3.72 1.32 0.063 7. BD ( 1) C 2 - H 8 / 62. BD*( 1) C 2 - C 3 1.32 1.52 0.040 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 3 - H 14 3.96 1.40 0.067 8. BD ( 1) C 3 - H 13 / 28. RY*( 1) C 2 1.40 2.00 0.047 8. BD ( 1) C 3 - H 13 / 58. BD*( 1) C 1 - C 2 4.70 1.46 0.074 8. BD ( 1) C 3 - H 13 / 62. BD*( 1) C 2 - C 3 1.37 1.53 0.041 8. BD ( 1) C 3 - H 13 / 63. BD*( 2) C 2 - C 3 0.57 0.90 0.021 9. BD ( 1) C 3 - H 14 / 28. RY*( 1) C 2 2.54 2.01 0.064 9. BD ( 1) C 3 - H 14 / 62. BD*( 1) C 2 - C 3 1.47 1.54 0.042 9. BD ( 1) C 3 - H 14 / 64. BD*( 1) C 2 - H 8 3.64 1.45 0.065 9. BD ( 1) C 3 - H 14 / 68. BD*( 2) C 4 - C 5 1.81 0.89 0.037 10. BD ( 1) C 4 - C 5 / 30. RY*( 3) C 2 0.50 2.13 0.029 10. BD ( 1) C 4 - C 5 / 44. RY*( 1) C 6 3.02 2.27 0.074 10. BD ( 1) C 4 - C 5 / 68. BD*( 2) C 4 - C 5 0.51 1.14 0.022 10. BD ( 1) C 4 - C 5 / 69. BD*( 1) C 4 - H 15 1.21 1.65 0.040 10. BD ( 1) C 4 - C 5 / 70. BD*( 1) C 4 - H 16 1.33 1.65 0.042 10. BD ( 1) C 4 - C 5 / 71. BD*( 1) C 5 - C 6 2.91 1.66 0.062 10. BD ( 1) C 4 - C 5 / 72. BD*( 1) C 5 - H 9 1.88 1.69 0.050 10. BD ( 1) C 4 - C 5 / 73. BD*( 1) C 6 - H 10 1.33 1.65 0.042 11. BD ( 2) C 4 - C 5 / 46. RY*( 3) C 6 0.59 1.72 0.029 11. BD ( 2) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 22.93 0.55 0.101 11. BD ( 2) C 4 - C 5 / 63. BD*( 2) C 2 - C 3 3.83 0.54 0.041 11. BD ( 2) C 4 - C 5 / 74. BD*( 1) C 6 - H 11 1.16 1.03 0.032 12. BD ( 1) C 4 - H 15 / 40. RY*( 1) C 5 0.61 2.11 0.032 12. BD ( 1) C 4 - H 15 / 41. RY*( 2) C 5 2.27 1.76 0.057 12. BD ( 1) C 4 - H 15 / 63. BD*( 2) C 2 - C 3 1.45 0.91 0.033 12. BD ( 1) C 4 - H 15 / 67. BD*( 1) C 4 - C 5 1.66 1.55 0.045 12. BD ( 1) C 4 - H 15 / 72. BD*( 1) C 5 - H 9 4.02 1.46 0.068 13. BD ( 1) C 4 - H 16 / 40. RY*( 1) C 5 1.69 2.11 0.053 13. BD ( 1) C 4 - H 16 / 63. BD*( 2) C 2 - C 3 0.53 0.90 0.020 13. BD ( 1) C 4 - H 16 / 67. BD*( 1) C 4 - C 5 1.78 1.55 0.047 13. BD ( 1) C 4 - H 16 / 68. BD*( 2) C 4 - C 5 0.63 0.89 0.022 13. BD ( 1) C 4 - H 16 / 71. BD*( 1) C 5 - C 6 5.13 1.41 0.076 14. BD ( 1) C 5 - C 6 / 25. RY*( 2) C 1 1.29 2.26 0.048 14. BD ( 1) C 5 - C 6 / 36. RY*( 1) C 4 3.02 2.20 0.073 14. BD ( 1) C 5 - C 6 / 37. RY*( 2) C 4 0.52 1.95 0.029 14. BD ( 1) C 5 - C 6 / 60. BD*( 1) C 1 - H 7 0.60 1.52 0.027 14. BD ( 1) C 5 - C 6 / 67. BD*( 1) C 4 - C 5 3.10 1.73 0.065 14. BD ( 1) C 5 - C 6 / 70. BD*( 1) C 4 - H 16 2.09 1.59 0.051 14. BD ( 1) C 5 - C 6 / 72. BD*( 1) C 5 - H 9 1.02 1.63 0.036 14. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 6 - H 10 0.95 1.59 0.035 14. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 6 - H 11 0.81 1.57 0.032 15. BD ( 1) C 5 - H 9 / 36. RY*( 1) C 4 1.51 2.02 0.049 15. BD ( 1) C 5 - H 9 / 44. RY*( 1) C 6 1.19 2.03 0.044 15. BD ( 1) C 5 - H 9 / 67. BD*( 1) C 4 - C 5 2.00 1.55 0.050 15. BD ( 1) C 5 - H 9 / 69. BD*( 1) C 4 - H 15 3.94 1.40 0.067 15. BD ( 1) C 5 - H 9 / 71. BD*( 1) C 5 - C 6 0.77 1.42 0.030 15. BD ( 1) C 5 - H 9 / 74. BD*( 1) C 6 - H 11 2.52 1.40 0.053 16. BD ( 1) C 6 - H 10 / 40. RY*( 1) C 5 1.14 2.11 0.044 16. BD ( 1) C 6 - H 10 / 67. BD*( 1) C 4 - C 5 3.40 1.55 0.065 16. BD ( 1) C 6 - H 10 / 71. BD*( 1) C 5 - C 6 0.99 1.42 0.034 17. BD ( 1) C 6 - H 11 / 40. RY*( 1) C 5 0.85 2.11 0.038 17. BD ( 1) C 6 - H 11 / 41. RY*( 2) C 5 0.91 1.76 0.036 17. BD ( 1) C 6 - H 11 / 68. BD*( 2) C 4 - C 5 1.06 0.90 0.028 17. BD ( 1) C 6 - H 11 / 71. BD*( 1) C 5 - C 6 0.90 1.42 0.032 17. BD ( 1) C 6 - H 11 / 72. BD*( 1) C 5 - H 9 2.99 1.45 0.059 18. CR ( 1) C 1 / 28. RY*( 1) C 2 2.05 12.33 0.142 18. CR ( 1) C 1 / 29. RY*( 2) C 2 0.56 12.16 0.074 18. CR ( 1) C 1 / 31. RY*( 4) C 2 0.66 12.87 0.082 18. CR ( 1) C 1 / 48. RY*( 1) H 7 1.18 12.03 0.106 18. CR ( 1) C 1 / 53. RY*( 1) H 12 0.94 12.09 0.095 18. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 0.79 11.78 0.086 18. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 6 3.47 11.23 0.184 18. CR ( 1) C 1 / 61. BD*( 1) C 1 - H 12 1.02 11.65 0.098 19. CR ( 1) C 2 / 25. RY*( 2) C 1 1.04 12.37 0.101 19. CR ( 1) C 2 / 26. RY*( 3) C 1 2.29 12.08 0.148 19. CR ( 1) C 2 / 33. RY*( 2) C 3 3.95 11.95 0.194 19. CR ( 1) C 2 / 49. RY*( 1) H 8 1.55 11.91 0.121 20. CR ( 1) C 3 / 29. RY*( 2) C 2 3.67 12.16 0.189 20. CR ( 1) C 3 / 54. RY*( 1) H 13 1.56 11.95 0.122 20. CR ( 1) C 3 / 55. RY*( 1) H 14 1.55 11.98 0.122 20. CR ( 1) C 3 / 58. BD*( 1) C 1 - C 2 0.51 11.78 0.069 20. CR ( 1) C 3 / 62. BD*( 1) C 2 - C 3 0.79 11.85 0.086 20. CR ( 1) C 3 / 63. BD*( 2) C 2 - C 3 0.79 11.22 0.086 21. CR ( 1) C 4 / 40. RY*( 1) C 5 0.65 12.43 0.080 21. CR ( 1) C 4 / 41. RY*( 2) C 5 3.12 12.08 0.173 21. CR ( 1) C 4 / 43. RY*( 4) C 5 0.52 12.79 0.073 21. CR ( 1) C 4 / 56. RY*( 1) H 15 1.53 11.98 0.121 21. CR ( 1) C 4 / 57. RY*( 1) H 16 1.55 11.95 0.121 21. CR ( 1) C 4 / 67. BD*( 1) C 4 - C 5 1.07 11.87 0.101 21. CR ( 1) C 4 / 68. BD*( 2) C 4 - C 5 1.23 11.21 0.108 22. CR ( 1) C 5 / 37. RY*( 2) C 4 3.94 12.07 0.195 22. CR ( 1) C 5 / 45. RY*( 2) C 6 3.21 12.02 0.175 22. CR ( 1) C 5 / 50. RY*( 1) H 9 1.61 11.89 0.124 22. CR ( 1) C 5 / 67. BD*( 1) C 4 - C 5 0.74 11.84 0.084 23. CR ( 1) C 6 / 41. RY*( 2) C 5 1.97 12.11 0.138 23. CR ( 1) C 6 / 43. RY*( 4) C 5 0.52 12.82 0.073 23. CR ( 1) C 6 / 51. RY*( 1) H 10 1.52 11.99 0.121 23. CR ( 1) C 6 / 52. RY*( 1) H 11 1.48 12.03 0.119 23. CR ( 1) C 6 / 59. BD*( 1) C 1 - C 6 1.60 11.26 0.125 23. CR ( 1) C 6 / 71. BD*( 1) C 5 - C 6 0.69 11.77 0.080 59. BD*( 1) C 1 - C 6 / 46. RY*( 3) C 6 0.54 1.17 0.078 59. BD*( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 1.97 0.43 0.088 68. BD*( 2) C 4 - C 5 / 38. RY*( 3) C 4 0.53 1.02 0.084 68. BD*( 2) C 4 - C 5 / 42. RY*( 3) C 5 0.50 1.06 0.083 68. BD*( 2) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 76.20 0.02 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98911 -0.88681 62(g),32(v),65(v),60(g) 61(g),64(g),42(r) 2. BD ( 1) C 1 - C 6 1.86619 -0.43595 68(v),63(v),60(g),48(v) 28(v),30(v),62(v),42(v) 3. BD ( 1) C 1 - H 7 1.97692 -0.65728 61(g),53(v),62(v),63(v) 59(g),30(v),58(g) 4. BD ( 1) C 1 - H 12 1.98046 -0.62193 64(v),60(g),48(v),29(v) 58(g),62(v),73(v),44(v) 5. BD ( 1) C 2 - C 3 1.98886 -0.92365 58(g),24(v),60(v),64(g) 65(g),66(g),63(g),26(v) 6. BD ( 2) C 2 - C 3 1.87736 -0.32420 59(v),68(r),60(v),25(v) 7. BD ( 1) C 2 - H 8 1.98276 -0.68721 66(v),61(v),32(v),62(g) 24(v),58(g) 8. BD ( 1) C 3 - H 13 1.99111 -0.69327 58(v),28(v),62(g),63(g) 9. BD ( 1) C 3 - H 14 1.98915 -0.69807 64(v),28(v),68(r),62(g) 10. BD ( 1) C 4 - C 5 1.98926 -0.94061 44(v),71(g),72(g),73(v) 70(g),69(g),68(g),30(r) 11. BD ( 2) C 4 - C 5 1.88285 -0.33553 59(v),63(r),74(v),46(v) 12. BD ( 1) C 4 - H 15 1.98879 -0.70300 72(v),41(v),67(g),63(r) 40(v) 13. BD ( 1) C 4 - H 16 1.99010 -0.69756 71(v),67(g),40(v),68(g) 63(r) 14. BD ( 1) C 5 - C 6 1.98859 -0.87693 67(g),36(v),70(v),25(v) 72(g),73(g),74(g),60(v) 37(v) 15. BD ( 1) C 5 - H 9 1.98399 -0.69876 69(v),74(v),67(g),36(v) 44(v),71(g) 16. BD ( 1) C 6 - H 10 1.99124 -0.70071 67(v),40(v),71(g) 17. BD ( 1) C 6 - H 11 1.98779 -0.70028 72(v),68(v),41(v),71(g) 40(v) 18. CR ( 1) C 1 1.99841 -11.01773 59(g),28(v),48(v),61(g) 53(v),58(g),31(v),29(v) 19. CR ( 1) C 2 1.99857 -10.99100 33(v),26(v),49(v),25(v) 20. CR ( 1) C 3 1.99875 -11.00997 29(v),54(v),55(v),63(g) 62(g),58(v) 21. CR ( 1) C 4 1.99867 -11.01651 41(v),57(v),56(v),68(g) 67(g),40(v),43(v) 22. CR ( 1) C 5 1.99857 -10.99409 37(v),45(v),50(v),67(g) 23. CR ( 1) C 6 1.99873 -11.05234 41(v),59(g),51(v),52(v) 71(g),43(v) 24. RY*( 1) C 1 0.00377 1.27114 25. RY*( 2) C 1 0.00176 1.37970 26. RY*( 3) C 1 0.00138 1.09237 27. RY*( 4) C 1 0.00011 1.87134 28. RY*( 1) C 2 0.00373 1.30788 29. RY*( 2) C 2 0.00280 1.14546 30. RY*( 3) C 2 0.00206 1.19171 31. RY*( 4) C 2 0.00032 1.84751 32. RY*( 1) C 3 0.00443 1.34184 33. RY*( 2) C 3 0.00113 0.96305 34. RY*( 3) C 3 0.00083 1.37517 35. RY*( 4) C 3 0.00007 1.63221 36. RY*( 1) C 4 0.00468 1.32291 37. RY*( 2) C 4 0.00127 1.07495 38. RY*( 3) C 4 0.00106 1.21680 39. RY*( 4) C 4 0.00006 1.66938 40. RY*( 1) C 5 0.00337 1.41149 41. RY*( 2) C 5 0.00277 1.05888 42. RY*( 3) C 5 0.00144 1.25260 43. RY*( 4) C 5 0.00028 1.77111 44. RY*( 1) C 6 0.00424 1.33237 45. RY*( 2) C 6 0.00147 1.02693 46. RY*( 3) C 6 0.00088 1.38444 47. RY*( 4) C 6 0.00008 1.73984 48. RY*( 1) H 7 0.00252 1.01030 49. RY*( 1) H 8 0.00105 0.91966 50. RY*( 1) H 9 0.00077 0.89924 51. RY*( 1) H 10 0.00051 0.93422 52. RY*( 1) H 11 0.00086 0.97523 53. RY*( 1) H 12 0.00307 1.07579 54. RY*( 1) H 13 0.00074 0.93952 55. RY*( 1) H 14 0.00074 0.97115 56. RY*( 1) H 15 0.00084 0.96754 57. RY*( 1) H 16 0.00063 0.93748 58. BD*( 1) C 1 - C 2 0.00999 0.76656 59. BD*( 1) C 1 - C 6 0.16392 0.21192 63(v),68(v),60(g),46(g) 60. BD*( 1) C 1 - H 7 0.01114 0.64478 61. BD*( 1) C 1 - H 12 0.01173 0.63726 62. BD*( 1) C 2 - C 3 0.01128 0.83752 63. BD*( 2) C 2 - C 3 0.09691 0.20512 64. BD*( 1) C 2 - H 8 0.01472 0.75060 65. BD*( 1) C 3 - H 13 0.00514 0.71801 66. BD*( 1) C 3 - H 14 0.00667 0.71118 67. BD*( 1) C 4 - C 5 0.00977 0.85040 68. BD*( 2) C 4 - C 5 0.12275 0.19571 63(r),59(v),38(g) 69. BD*( 1) C 4 - H 15 0.00707 0.70447 70. BD*( 1) C 4 - H 16 0.00452 0.71168 71. BD*( 1) C 5 - C 6 0.00996 0.71638 72. BD*( 1) C 5 - H 9 0.01103 0.75427 73. BD*( 1) C 6 - H 10 0.00457 0.71019 74. BD*( 1) C 6 - H 11 0.00683 0.69696 ------------------------------- Total Lewis 45.43623 ( 98.7744%) Valence non-Lewis 0.50802 ( 1.1044%) Rydberg non-Lewis 0.05575 ( 0.1212%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Mar 08 15:10:58 2013. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1