Entering Link 1 = C:\G09W\l1.exe PID= 6084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 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 _Try3.chk -------------------------------------------------------------------- # opt=(qst2,noeigen) freq rhf/3-21g nosymm pop=nbo geom=connectivity -------------------------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 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 -2.9982 3.07548 1.71543 C -3.66804 3.03195 2.86768 H -6.5404 4.38872 1.27721 H -4.78487 4.48663 -0.4518 H -2.31944 3.91022 1.52928 H -3.56181 3.80637 3.62282 H -4.35435 2.21936 3.09907 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)= 0.09052695 RMS(Int)= 0.67730468 Iteration 2 RMS(Cart)= 0.05134019 RMS(Int)= 0.66318455 Iteration 3 RMS(Cart)= 0.05373529 RMS(Int)= 0.65573322 Iteration 4 RMS(Cart)= 0.04999800 RMS(Int)= 0.65175155 Iteration 5 RMS(Cart)= 0.04493191 RMS(Int)= 0.65059894 Iteration 6 RMS(Cart)= 0.01429828 RMS(Int)= 0.65074258 Iteration 7 RMS(Cart)= 0.01203570 RMS(Int)= 0.65101971 Iteration 8 RMS(Cart)= 0.01131491 RMS(Int)= 0.65161756 Iteration 9 RMS(Cart)= 0.01100083 RMS(Int)= 0.65263229 Iteration 10 RMS(Cart)= 0.01080425 RMS(Int)= 0.65410255 Iteration 11 RMS(Cart)= 0.00986289 RMS(Int)= 0.65608108 Iteration 12 RMS(Cart)= 0.00872823 RMS(Int)= 0.65838943 Iteration 13 RMS(Cart)= 0.00765350 RMS(Int)= 0.66065893 Iteration 14 RMS(Cart)= 0.00681350 RMS(Int)= 0.66262839 Iteration 15 RMS(Cart)= 0.00560218 RMS(Int)= 0.66436241 Iteration 16 RMS(Cart)= 0.00464989 RMS(Int)= 0.66587985 Iteration 17 RMS(Cart)= 0.00385154 RMS(Int)= 0.66719012 Iteration 18 RMS(Cart)= 0.00257224 RMS(Int)= 0.66801806 Iteration 19 RMS(Cart)= 0.00173844 RMS(Int)= 0.66856261 Iteration 20 RMS(Cart)= 0.00107532 RMS(Int)= 0.66882325 Iteration 21 RMS(Cart)= 0.00082170 RMS(Int)= 0.66898075 Iteration 22 RMS(Cart)= 0.00068222 RMS(Int)= 0.66908915 Iteration 23 RMS(Cart)= 0.00058049 RMS(Int)= 0.66917065 Iteration 24 RMS(Cart)= 0.00049725 RMS(Int)= 0.66923569 Iteration 25 RMS(Cart)= 0.00042733 RMS(Int)= 0.66928955 Iteration 26 RMS(Cart)= 0.00036824 RMS(Int)= 0.66933516 Iteration 27 RMS(Cart)= 0.00031814 RMS(Int)= 0.66937426 Iteration 28 RMS(Cart)= 0.00027549 RMS(Int)= 0.66940800 Iteration 29 RMS(Cart)= 0.00023902 RMS(Int)= 0.66943725 Iteration 30 RMS(Cart)= 0.00020770 RMS(Int)= 0.66946265 Iteration 31 RMS(Cart)= 0.00018070 RMS(Int)= 0.66948474 Iteration 32 RMS(Cart)= 0.00015735 RMS(Int)= 0.66950397 Iteration 33 RMS(Cart)= 0.00013712 RMS(Int)= 0.66952072 Iteration 34 RMS(Cart)= 0.00011955 RMS(Int)= 0.66953531 Iteration 35 RMS(Cart)= 0.00010427 RMS(Int)= 0.66954803 Iteration 36 RMS(Cart)= 0.00009097 RMS(Int)= 0.66955912 Iteration 37 RMS(Cart)= 0.00007938 RMS(Int)= 0.66956879 Iteration 38 RMS(Cart)= 0.00006928 RMS(Int)= 0.66957722 Iteration 39 RMS(Cart)= 0.00006046 RMS(Int)= 0.66958458 Iteration 40 RMS(Cart)= 0.00005278 RMS(Int)= 0.66959099 Iteration 41 RMS(Cart)= 0.00004607 RMS(Int)= 0.66959659 Iteration 42 RMS(Cart)= 0.00004021 RMS(Int)= 0.66960147 Iteration 43 RMS(Cart)= 0.00003510 RMS(Int)= 0.66960573 Iteration 44 RMS(Cart)= 0.00003064 RMS(Int)= 0.66960945 Iteration 45 RMS(Cart)= 0.00002675 RMS(Int)= 0.66961270 Iteration 46 RMS(Cart)= 0.00002335 RMS(Int)= 0.66961553 Iteration 47 RMS(Cart)= 0.00002038 RMS(Int)= 0.66961800 Iteration 48 RMS(Cart)= 0.00001779 RMS(Int)= 0.66962015 Iteration 49 RMS(Cart)= 0.00001553 RMS(Int)= 0.66962203 Iteration 50 RMS(Cart)= 0.00001356 RMS(Int)= 0.66962367 Iteration 51 RMS(Cart)= 0.00001183 RMS(Int)= 0.66962511 Iteration 52 RMS(Cart)= 0.00001033 RMS(Int)= 0.66962636 Iteration 53 RMS(Cart)= 0.00000902 RMS(Int)= 0.66962745 Iteration 54 RMS(Cart)= 0.00000787 RMS(Int)= 0.66962840 Iteration 55 RMS(Cart)= 0.00000687 RMS(Int)= 0.66962923 Iteration 56 RMS(Cart)= 0.00000600 RMS(Int)= 0.66962996 Iteration 57 RMS(Cart)= 0.00000523 RMS(Int)= 0.66963059 Iteration 58 RMS(Cart)= 0.00000457 RMS(Int)= 0.66963115 Iteration 59 RMS(Cart)= 0.00000399 RMS(Int)= 0.66963163 Iteration 60 RMS(Cart)= 0.00000348 RMS(Int)= 0.66963205 Iteration 61 RMS(Cart)= 0.00000304 RMS(Int)= 0.66963242 Iteration 62 RMS(Cart)= 0.00000265 RMS(Int)= 0.66963274 Iteration 63 RMS(Cart)= 0.00000231 RMS(Int)= 0.66963302 Iteration 64 RMS(Cart)= 0.00000202 RMS(Int)= 0.66963326 Iteration 65 RMS(Cart)= 0.00000176 RMS(Int)= 0.66963347 Iteration 66 RMS(Cart)= 0.00000154 RMS(Int)= 0.66963366 Iteration 67 RMS(Cart)= 0.00000134 RMS(Int)= 0.66963382 Iteration 68 RMS(Cart)= 0.00000117 RMS(Int)= 0.66963397 Iteration 69 RMS(Cart)= 0.00000102 RMS(Int)= 0.66963409 Iteration 70 RMS(Cart)= 0.00000089 RMS(Int)= 0.66963420 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.66963429 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.66963437 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.66963445 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.66963451 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.66963456 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.66963461 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.66963465 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.66963469 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.66963472 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6646 0.1613 0.1447 0.8971 2 5.7165 4.3158 -1.3955 -1.4007 1.0037 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 2.7126 -0.1951 -0.1976 1.0127 6 2.0220 2.0427 0.0207 0.0207 1.0000 7 2.9256 4.2734 1.3423 1.3478 1.0041 8 2.0749 2.0643 -0.0105 -0.0105 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 3.0128 2.7694 -0.2464 -0.2435 0.9880 11 2.0782 2.0660 -0.0122 -0.0122 1.0000 12 2.0749 2.0659 -0.0089 -0.0089 13 2.5200 2.7303 0.1951 0.2103 1.0780 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 1.5053 1.8058 0.2306 0.3006 1.3033 18 2.1232 2.1504 -0.1036 0.0272 -0.2622 19 2.1270 2.0851 -0.1058 -0.0420 0.3965 20 1.9252 2.3207 -0.0184 0.3955 -21.4489 21 1.2858 1.4687 0.3136 0.1829 0.5832 22 2.0329 1.3666 -0.0857 -0.6664 7.7779 23 2.0766 2.1281 0.0550 0.0515 0.9364 24 2.1214 2.0772 -0.0508 -0.0443 0.8715 25 2.0819 2.0713 -0.0026 -0.0106 26 1.9665 1.6717 -0.2790 -0.2948 1.0564 27 1.9154 2.0445 0.1058 0.1291 1.2200 28 1.9160 2.1201 0.1036 0.2040 1.9698 29 1.9130 1.9514 0.0339 0.0384 1.1331 30 1.8883 1.5888 -0.2762 -0.2994 1.0840 31 1.8616 1.9813 0.0857 0.1197 1.3976 32 1.9384 1.7898 -0.1958 -0.1486 0.7588 33 1.8883 1.6276 -0.3386 -0.2607 0.7699 34 1.9130 1.9166 0.0208 0.0036 0.1713 35 2.0306 2.1415 0.0482 0.1109 2.2991 36 1.8277 1.9808 0.1477 0.1531 1.0363 37 1.8616 1.9503 0.0857 0.0888 1.0361 38 2.0930 2.0820 -0.0082 -0.0110 39 2.1135 2.1114 -0.0051 -0.0021 40 2.0766 2.0897 0.0133 0.0130 0.9776 41 1.4076 1.6492 0.2794 0.2416 0.8645 42 1.9798 1.8754 -0.0334 -0.1044 3.1239 43 1.3375 1.5874 0.2754 0.2499 0.9076 44 2.1270 2.0831 -0.1058 -0.0440 0.4155 45 2.1232 2.1051 -0.1036 -0.0181 0.1752 46 2.0329 2.0049 -0.0857 -0.0280 0.3265 47 1.1958 1.3237 0.1552 0.1279 0.8239 48 -1.8591 -1.6930 0.1049 0.1662 1.5836 49 -3.1397 -1.9244 1.2701 1.2154 0.9569 50 0.0886 1.3422 1.2198 1.2536 1.0277 51 0.0067 -0.2621 -1.3234 -0.2688 0.2031 52 -3.0482 3.0045 1.7679 6.0527 3.4237 53 -0.0437 -0.0191 0.0219 0.0246 1.1254 54 2.0644 2.1222 0.0369 0.0578 1.5679 55 -2.2403 -2.1276 0.0594 0.1127 1.8977 56 -2.1807 -3.0389 2.1511 -0.8582 -0.3990 57 -0.0726 -0.8976 -0.9754 -0.8250 0.8458 58 1.9059 1.1357 -0.9529 -0.7701 0.8082 59 2.1343 2.0568 -2.1362 -0.0775 0.0363 60 -2.0408 -2.0850 1.0204 -0.0443 -0.0434 61 -0.0623 -0.0517 1.0429 0.0106 0.0102 62 -1.3512 -1.2168 0.0779 0.1344 1.7256 63 2.7951 3.0047 0.1694 0.2095 1.2366 64 0.7545 0.4373 -0.3835 -0.3172 0.8271 65 1.7057 1.8002 0.1274 0.0946 0.7422 66 -0.4312 -0.2615 0.2189 0.1696 0.7749 67 -2.4718 -2.8289 -0.3340 -0.3570 1.0691 68 -0.1270 -0.0735 0.0401 0.0535 1.3339 69 2.1215 2.1001 0.0065 -0.0215 70 -2.1381 -2.1844 -0.0347 -0.0463 1.3336 71 2.0111 2.0610 0.0253 0.0499 1.9721 72 -2.0235 -2.0486 -0.0083 -0.0251 73 0.0000 -0.0499 -0.0495 -0.0499 1.0076 74 -2.2486 -2.1990 0.0024 0.0496 75 0.0000 -0.0254 -0.0312 -0.0254 0.8143 76 2.0235 1.9733 -0.0724 -0.0502 0.6936 77 1.6115 1.3598 -0.2390 -0.2517 1.0531 78 -1.5357 -1.7979 -0.2362 -0.2621 1.1098 79 -0.5585 -0.4246 0.2826 0.1339 0.4738 80 2.5775 2.7009 -2.8562 0.1234 -0.0432 81 -2.6083 -2.8573 -0.2657 -0.2490 0.9371 82 0.5277 0.2683 -0.2629 -0.2594 0.9868 83 -1.1882 -1.2447 -0.0815 -0.0565 0.6928 84 -3.1404 3.0678 2.9678 6.2082 2.0919 85 -0.0036 0.3920 0.3791 0.3957 1.0439 86 1.9589 1.9128 -0.0843 -0.0461 0.5473 87 0.0067 -0.0579 -0.1766 -0.0646 0.3660 88 -3.1397 -2.7337 0.3763 0.4060 1.0790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.2838 3.0251 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) 1.4354 1.54 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0809 1.07 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.2614 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) 1.4655 1.5943 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) 1.4448 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) 103.4659 86.2448 112.672 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.2076 121.6516 109.7813 estimate D2E/DX2 ! ! A3 A(2,1,12) 119.4655 121.8702 109.7421 estimate D2E/DX2 ! ! A4 A(6,1,7) 132.9649 110.303 108.1899 estimate D2E/DX2 ! ! A5 A(6,1,12) 84.1506 73.6732 109.6058 estimate D2E/DX2 ! ! A6 A(7,1,12) 78.2978 116.4777 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9336 118.9817 125.2868 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.0124 121.5497 115.7269 estimate D2E/DX2 ! ! A9 A(3,2,8) 118.6753 119.2845 118.9817 estimate D2E/DX2 ! ! A10 A(2,3,4) 95.7817 112.672 80.6954 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.1405 109.7421 121.8702 estimate D2E/DX2 ! ! A12 A(2,3,14) 121.4723 109.7813 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 111.8048 109.6058 113.4871 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.0328 108.1899 76.5353 estimate D2E/DX2 ! ! A15 A(13,3,14) 113.5207 106.6601 116.4777 estimate D2E/DX2 ! ! A16 A(3,4,5) 102.5458 111.06 88.6182 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.2552 108.1899 69.3911 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.8103 109.6058 111.9938 estimate D2E/DX2 ! ! A19 A(5,4,15) 122.6966 116.3444 121.8702 estimate D2E/DX2 ! ! A20 A(5,4,16) 113.4937 104.7214 121.6516 estimate D2E/DX2 ! ! A21 A(15,4,16) 111.746 106.6601 116.4777 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.2883 119.9213 118.9817 estimate D2E/DX2 ! ! A23 A(4,5,9) 120.977 121.0963 120.5092 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.7283 118.9817 120.5092 estimate D2E/DX2 ! ! A25 A(1,6,5) 94.4914 80.6511 112.672 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.4544 113.4341 109.6058 estimate D2E/DX2 ! ! A27 A(1,6,11) 90.9528 76.6327 108.1899 estimate D2E/DX2 ! ! A28 A(5,6,10) 119.3503 121.8702 109.7421 estimate D2E/DX2 ! ! A29 A(5,6,11) 120.6118 121.6516 109.7813 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.8751 116.4777 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 75.8397 68.512 86.3 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -96.9995 -106.5205 -94.4963 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -110.2588 -179.8937 -34.3482 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 76.902 5.0739 144.8556 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -15.0152 0.3841 -151.2698 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 172.1456 -174.6483 27.934 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.0955 -2.5053 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 121.594 118.2818 122.5068 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -121.9037 -128.3611 -121.5557 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -174.1185 -124.9466 121.5557 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -51.429 -4.1596 -115.9374 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 65.0734 109.1976 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.8463 122.2863 -122.5068 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -119.4642 -116.9266 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -2.9618 -3.5695 115.9374 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -69.7179 -77.42 -68.4929 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 172.1541 160.1498 179.5641 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 25.056 43.2282 -0.7137 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 103.1446 97.7267 112.3271 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -14.9835 -24.7035 0.3841 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -162.0816 -141.6251 -179.8937 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -4.212 -7.2786 -2.6805 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.3261 121.5557 122.3023 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -125.1595 -122.5068 -126.485 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 118.0876 115.2283 118.1281 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -117.3742 -115.9374 -116.889 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -2.8598 0.0 -5.6764 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -125.9925 -128.8343 -128.5546 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -1.4543 0.0 -3.5717 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 113.0601 115.9374 107.6409 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 77.9101 92.331 64.9427 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -103.0098 -87.9902 -115.0573 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -24.3278 -31.9993 0.3841 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 154.7523 147.6796 -179.6159 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -163.7103 -149.4437 -179.8937 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 15.3698 30.2351 0.1063 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -71.3133 -68.0766 -77.42 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 175.7727 -179.9303 160.1498 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 22.4628 -0.2081 43.2282 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 109.5949 112.2378 102.58 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -3.319 0.3841 -19.8502 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -156.629 -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 -5.613330 3.610139 1.250767 2 6 0 -4.965682 3.607792 -0.001770 3 6 0 -4.577406 2.389175 -0.653474 4 6 0 -2.933036 1.863590 0.807234 5 6 0 -2.915334 3.026667 1.698622 6 6 0 -3.928266 3.148615 2.721644 7 1 0 -6.661193 3.895769 1.382997 8 1 0 -4.650741 4.548589 -0.430873 9 1 0 -2.148751 3.783623 1.610390 10 1 0 -3.875991 3.977950 3.430745 11 1 0 -4.462481 2.265549 3.084816 12 1 0 -6.049048 2.683827 1.632144 13 1 0 -4.201571 2.468816 -1.676096 14 1 0 -5.088700 1.443828 -0.448572 15 1 0 -3.397848 0.913772 1.084839 16 1 0 -1.993550 1.712718 0.268930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410071 0.000000 3 C 2.487976 1.435446 0.000000 4 C 3.229726 2.797925 2.261384 0.000000 5 C 2.796462 2.726347 2.949785 1.465481 0.000000 6 C 2.283839 2.950264 3.519880 2.511323 1.444811 7 H 1.094114 2.208000 3.280123 4.284905 3.858292 8 H 2.152947 1.080933 2.172096 3.419451 3.140484 9 H 3.487511 3.250396 3.601101 2.224115 1.080933 10 H 2.811749 3.620304 4.438133 3.498927 2.197283 11 H 2.548747 3.403210 3.742098 2.772752 2.212352 12 H 1.092407 2.167272 2.734337 3.326079 3.153113 13 H 3.444156 2.164371 1.092407 2.853491 3.654357 14 H 2.802836 2.213031 1.094114 2.529849 3.440835 15 H 3.493749 3.300995 2.567080 1.093284 2.252526 16 H 4.203215 3.535274 2.825727 1.093237 2.149457 6 7 8 9 10 6 C 0.000000 7 H 3.133544 0.000000 8 H 3.524240 2.785357 0.000000 9 H 2.191985 4.519559 3.318416 0.000000 10 H 1.092407 3.457944 3.979694 2.516905 0.000000 11 H 1.094114 3.223063 4.196164 3.135575 1.842812 12 H 2.429146 1.380434 3.112658 4.052449 3.103529 13 H 4.458357 4.176600 2.465318 4.091916 5.335102 14 H 3.781954 3.440842 3.135548 4.284538 4.789732 15 H 2.820461 4.430646 4.132677 3.173719 3.888583 16 H 3.438130 5.271978 3.948742 2.472297 4.321103 11 12 13 14 15 11 H 0.000000 12 H 2.191439 0.000000 13 H 4.772387 3.795242 0.000000 14 H 3.681332 2.605619 1.828774 0.000000 15 H 2.638305 3.234424 3.269082 2.343350 0.000000 16 H 3.785559 4.387308 3.038119 3.188584 1.809993 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): 4.3202994 3.3959496 2.2227779 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 220.9709017978 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) = -231.494433310 A.U. after 14 cycles Convg = 0.9747D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.19370 -11.19245 -11.18184 -11.17544 -11.17265 Alpha occ. eigenvalues -- -11.15544 -1.06384 -1.01932 -0.92473 -0.87640 Alpha occ. eigenvalues -- -0.77592 -0.74029 -0.63926 -0.61611 -0.59151 Alpha occ. eigenvalues -- -0.56490 -0.52732 -0.51241 -0.49726 -0.47990 Alpha occ. eigenvalues -- -0.41811 -0.29831 -0.27761 Alpha virt. eigenvalues -- 0.11206 0.13537 0.27047 0.27949 0.29368 Alpha virt. eigenvalues -- 0.30031 0.32059 0.35541 0.36000 0.37078 Alpha virt. eigenvalues -- 0.37631 0.39522 0.41040 0.48012 0.52970 Alpha virt. eigenvalues -- 0.56896 0.60579 0.83866 0.90091 0.95803 Alpha virt. eigenvalues -- 0.98678 0.99466 1.01008 1.03297 1.03719 Alpha virt. eigenvalues -- 1.06086 1.07745 1.12942 1.16019 1.20516 Alpha virt. eigenvalues -- 1.23474 1.25562 1.27240 1.29472 1.30898 Alpha virt. eigenvalues -- 1.33566 1.35449 1.37061 1.38364 1.39095 Alpha virt. eigenvalues -- 1.41259 1.42064 1.46691 1.60457 1.63986 Alpha virt. eigenvalues -- 1.78440 1.83636 1.96920 2.05810 2.52406 Alpha virt. eigenvalues -- 2.61407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408857 0.440648 -0.096493 -0.005825 -0.033158 0.070490 2 C 0.440648 5.241687 0.440994 -0.026965 -0.093128 -0.021733 3 C -0.096493 0.440994 5.323779 0.069120 -0.027824 -0.004359 4 C -0.005825 -0.026965 0.069120 5.274657 0.443273 -0.090259 5 C -0.033158 -0.093128 -0.027824 0.443273 5.303719 0.438447 6 C 0.070490 -0.021733 -0.004359 -0.090259 0.438447 5.253738 7 H 0.373323 -0.030250 0.004101 0.000043 0.000253 0.000692 8 H -0.038636 0.397584 -0.043418 0.001286 0.000832 -0.000207 9 H 0.000255 -0.000384 0.000142 -0.031471 0.402077 -0.035297 10 H -0.002501 0.000153 -0.000002 0.002259 -0.040574 0.382034 11 H -0.012428 -0.000027 -0.000053 -0.000041 -0.044193 0.389641 12 H 0.375864 -0.056808 -0.004845 0.000892 -0.000663 -0.018748 13 H 0.003148 -0.045641 0.378780 0.000544 0.000404 -0.000027 14 H -0.001562 -0.042288 0.390817 -0.010912 -0.000060 0.000059 15 H 0.000113 -0.000427 -0.011944 0.386496 -0.037877 0.000117 16 H 0.000038 0.000175 -0.003362 0.380766 -0.047608 0.002903 7 8 9 10 11 12 1 C 0.373323 -0.038636 0.000255 -0.002501 -0.012428 0.375864 2 C -0.030250 0.397584 -0.000384 0.000153 -0.000027 -0.056808 3 C 0.004101 -0.043418 0.000142 -0.000002 -0.000053 -0.004845 4 C 0.000043 0.001286 -0.031471 0.002259 -0.000041 0.000892 5 C 0.000253 0.000832 0.402077 -0.040574 -0.044193 -0.000663 6 C 0.000692 -0.000207 -0.035297 0.382034 0.389641 -0.018748 7 H 0.541272 -0.002435 0.000003 -0.000170 0.000225 -0.106355 8 H -0.002435 0.459893 0.000035 0.000014 0.000003 0.002823 9 H 0.000003 0.000035 0.440360 -0.000968 0.001468 -0.000001 10 H -0.000170 0.000014 -0.000968 0.468484 -0.024341 0.000500 11 H 0.000225 0.000003 0.001468 -0.024341 0.468441 -0.001915 12 H -0.106355 0.002823 -0.000001 0.000500 -0.001915 0.631948 13 H -0.000103 -0.000764 -0.000004 0.000000 0.000000 0.000174 14 H -0.000123 0.001508 0.000002 0.000000 -0.000027 0.001206 15 H -0.000005 0.000003 0.001298 0.000006 0.000907 0.000031 16 H -0.000001 -0.000005 -0.001652 -0.000048 -0.000010 0.000000 13 14 15 16 1 C 0.003148 -0.001562 0.000113 0.000038 2 C -0.045641 -0.042288 -0.000427 0.000175 3 C 0.378780 0.390817 -0.011944 -0.003362 4 C 0.000544 -0.010912 0.386496 0.380766 5 C 0.000404 -0.000060 -0.037877 -0.047608 6 C -0.000027 0.000059 0.000117 0.002903 7 H -0.000103 -0.000123 -0.000005 -0.000001 8 H -0.000764 0.001508 0.000003 -0.000005 9 H -0.000004 0.000002 0.001298 -0.001652 10 H 0.000000 0.000000 0.000006 -0.000048 11 H 0.000000 -0.000027 0.000907 -0.000010 12 H 0.000174 0.001206 0.000031 0.000000 13 H 0.487303 -0.027088 0.000083 -0.000094 14 H -0.027088 0.470368 -0.000556 0.000081 15 H 0.000083 -0.000556 0.471708 -0.028784 16 H -0.000094 0.000081 -0.028784 0.490410 Mulliken atomic charges: 1 1 C -0.482133 2 C -0.203590 3 C -0.415435 4 C -0.393862 5 C -0.263919 6 C -0.367490 7 H 0.219529 8 H 0.221485 9 H 0.224137 10 H 0.215155 11 H 0.222350 12 H 0.175895 13 H 0.203284 14 H 0.218573 15 H 0.218830 16 H 0.207190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086708 2 C 0.017895 3 C 0.006422 4 C 0.032157 5 C -0.039782 6 C 0.070015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5039.4089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1768 Y= -0.8735 Z= -0.0505 Tot= 0.8927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3980 YY= -43.3808 ZZ= -38.2684 XY= 6.4149 XZ= -1.8310 YZ= -0.8118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2844 YY= -2.6984 ZZ= 2.4140 XY= 6.4149 XZ= -1.8310 YZ= -0.8118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 495.1971 YYY= -361.1902 ZZZ= -111.5509 XYY= 198.6704 XXY= -151.4600 XXZ= -21.0115 XZZ= 155.3206 YZZ= -110.5986 YYZ= -43.4748 XYZ= 2.1518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4398.4791 YYYY= -2255.4986 ZZZZ= -571.2738 XXXY= 1671.3793 XXXZ= 309.9465 YYYX= 1649.0090 YYYZ= -392.5616 ZZZX= 415.7584 ZZZY= -340.6172 XXYY= -1316.0882 XXZZ= -792.6009 YYZZ= -446.8656 XXYZ= -115.2027 YYXZ= 185.4900 ZZXY= 477.9098 N-N= 2.209709017978D+02 E-N=-9.794745225675D+02 KE= 2.303332985639D+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) 1.99847 -11.00640 2 C 1 S Val( 2S) 1.08317 -0.27351 3 C 1 S Ryd( 3S) 0.00154 2.02351 4 C 1 px Val( 2p) 1.14891 -0.04231 5 C 1 px Ryd( 3p) 0.00273 1.27490 6 C 1 py Val( 2p) 1.27290 -0.07584 7 C 1 py Ryd( 3p) 0.00412 1.16128 8 C 1 pz Val( 2p) 1.06351 -0.04635 9 C 1 pz Ryd( 3p) 0.00525 1.04269 10 C 2 S Cor( 1S) 1.99859 -11.00230 11 C 2 S Val( 2S) 0.97368 -0.21355 12 C 2 S Ryd( 3S) 0.00067 1.92909 13 C 2 px Val( 2p) 0.99976 -0.04625 14 C 2 px Ryd( 3p) 0.00320 1.13929 15 C 2 py Val( 2p) 1.15692 -0.03372 16 C 2 py Ryd( 3p) 0.00310 1.28120 17 C 2 pz Val( 2p) 1.04672 -0.03061 18 C 2 pz Ryd( 3p) 0.00549 1.12676 19 C 3 S Cor( 1S) 1.99879 -11.03299 20 C 3 S Val( 2S) 1.09403 -0.29218 21 C 3 S Ryd( 3S) 0.00093 1.99884 22 C 3 px Val( 2p) 1.05655 -0.06203 23 C 3 px Ryd( 3p) 0.00372 1.12715 24 C 3 py Val( 2p) 1.14739 -0.05951 25 C 3 py Ryd( 3p) 0.00374 1.07933 26 C 3 pz Val( 2p) 1.14640 -0.05821 27 C 3 pz Ryd( 3p) 0.00423 1.19184 28 C 4 S Cor( 1S) 1.99882 -11.04783 29 C 4 S Val( 2S) 1.10247 -0.30704 30 C 4 S Ryd( 3S) 0.00094 1.99992 31 C 4 px Val( 2p) 1.12389 -0.06065 32 C 4 px Ryd( 3p) 0.00430 1.23407 33 C 4 py Val( 2p) 1.13732 -0.06222 34 C 4 py Ryd( 3p) 0.00279 1.06839 35 C 4 pz Val( 2p) 1.05197 -0.06259 36 C 4 pz Ryd( 3p) 0.00368 1.09292 37 C 5 S Cor( 1S) 1.99872 -11.01022 38 C 5 S Val( 2S) 0.98946 -0.24213 39 C 5 S Ryd( 3S) 0.00054 1.92917 40 C 5 px Val( 2p) 1.10644 -0.04589 41 C 5 px Ryd( 3p) 0.00370 1.25250 42 C 5 py Val( 2p) 1.13344 -0.05136 43 C 5 py Ryd( 3p) 0.00347 1.26001 44 C 5 pz Val( 2p) 1.04714 -0.04887 45 C 5 pz Ryd( 3p) 0.00413 1.09456 46 C 6 S Cor( 1S) 1.99882 -11.04595 47 C 6 S Val( 2S) 1.09314 -0.29812 48 C 6 S Ryd( 3S) 0.00084 2.01256 49 C 6 px Val( 2p) 1.01033 -0.05129 50 C 6 px Ryd( 3p) 0.00406 1.07846 51 C 6 py Val( 2p) 1.19588 -0.06430 52 C 6 py Ryd( 3p) 0.00330 1.23644 53 C 6 pz Val( 2p) 1.07436 -0.05632 54 C 6 pz Ryd( 3p) 0.00362 1.07060 55 H 7 S Val( 1S) 0.73912 0.15999 56 H 7 S Ryd( 2S) 0.00207 0.99197 57 H 8 S Val( 1S) 0.77072 0.18945 58 H 8 S Ryd( 2S) 0.00108 0.91574 59 H 9 S Val( 1S) 0.76271 0.19091 60 H 9 S Ryd( 2S) 0.00062 0.89926 61 H 10 S Val( 1S) 0.76544 0.16486 62 H 10 S Ryd( 2S) 0.00049 0.93310 63 H 11 S Val( 1S) 0.76775 0.15520 64 H 11 S Ryd( 2S) 0.00064 0.97107 65 H 12 S Val( 1S) 0.78898 0.14291 66 H 12 S Ryd( 2S) 0.00249 1.05182 67 H 13 S Val( 1S) 0.77072 0.15935 68 H 13 S Ryd( 2S) 0.00073 0.94173 69 H 14 S Val( 1S) 0.76609 0.15929 70 H 14 S Ryd( 2S) 0.00069 0.97236 71 H 15 S Val( 1S) 0.76643 0.15463 72 H 15 S Ryd( 2S) 0.00067 0.96073 73 H 16 S Val( 1S) 0.76979 0.15581 74 H 16 S Ryd( 2S) 0.00071 0.94977 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 -0.58060 1.99847 4.56848 0.01365 6.58060 C 2 -0.18812 1.99859 4.17707 0.01245 6.18812 C 3 -0.45578 1.99879 4.44437 0.01262 6.45578 C 4 -0.42617 1.99882 4.41564 0.01172 6.42617 C 5 -0.28705 1.99872 4.27649 0.01184 6.28705 C 6 -0.38436 1.99882 4.37372 0.01182 6.38436 H 7 0.25880 0.00000 0.73912 0.00207 0.74120 H 8 0.22820 0.00000 0.77072 0.00108 0.77180 H 9 0.23667 0.00000 0.76271 0.00062 0.76333 H 10 0.23407 0.00000 0.76544 0.00049 0.76593 H 11 0.23161 0.00000 0.76775 0.00064 0.76839 H 12 0.20853 0.00000 0.78898 0.00249 0.79147 H 13 0.22856 0.00000 0.77072 0.00073 0.77144 H 14 0.23322 0.00000 0.76609 0.00069 0.76678 H 15 0.23291 0.00000 0.76643 0.00067 0.76709 H 16 0.22950 0.00000 0.76979 0.00071 0.77050 ======================================================================= * Total * 0.00000 11.99221 33.92352 0.08427 46.00000 Natural Population -------------------------------------------------------- Core 11.99221 ( 99.9351% of 12) Valence 33.92352 ( 99.7750% of 34) Natural Minimal Basis 45.91573 ( 99.8168% of 46) Natural Rydberg Basis 0.08427 ( 0.1832% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.49)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.20)3p( 0.01) C 3 [core]2S( 1.09)2p( 3.35)3p( 0.01) C 4 [core]2S( 1.10)2p( 3.31)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.29)3p( 0.01) C 6 [core]2S( 1.09)2p( 3.28)3p( 0.01) H 7 1S( 0.74) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) 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 43.00973 2.99027 6 14 0 3 3 3 0.49 2(2) 1.90 43.00973 2.99027 6 14 0 3 3 3 0.49 3(1) 1.80 43.00973 2.99027 6 14 0 3 3 3 0.49 4(2) 1.80 43.00973 2.99027 6 14 0 3 3 3 0.49 5(1) 1.70 43.59215 2.40785 6 15 0 2 2 3 0.49 6(2) 1.70 43.59215 2.40785 6 15 0 2 2 3 0.49 7(1) 1.60 44.30504 1.69496 6 16 0 1 1 3 0.46 8(2) 1.60 44.82832 1.17168 6 17 0 0 0 3 0.48 9(3) 1.60 44.81267 1.18733 6 17 0 0 0 3 0.49 10(4) 1.60 44.30504 1.69496 6 16 0 1 1 3 0.46 11(5) 1.60 44.82832 1.17168 6 17 0 0 0 3 0.48 12(6) 1.60 44.81267 1.18733 6 17 0 0 0 3 0.49 13(7) 1.60 44.30504 1.69496 6 16 0 1 1 3 0.46 14(8) 1.60 44.82832 1.17168 6 17 0 0 0 3 0.48 15(9) 1.60 44.81267 1.18733 6 17 0 0 0 3 0.49 16(1) 1.50 44.82832 1.17168 6 17 0 0 0 3 0.48 17(2) 1.50 44.81267 1.18733 6 17 0 0 0 3 0.49 18(3) 1.50 44.30504 1.69496 6 16 0 1 1 3 0.46 19(4) 1.50 44.82832 1.17168 6 17 0 0 0 3 0.48 20(5) 1.50 44.81267 1.18733 6 17 0 0 0 3 0.49 21(6) 1.50 44.30504 1.69496 6 16 0 1 1 3 0.46 22(7) 1.50 44.82832 1.17168 6 17 0 0 0 3 0.48 23(8) 1.50 44.81267 1.18733 6 17 0 0 0 3 0.49 24(9) 1.50 44.30504 1.69496 6 16 0 1 1 3 0.46 25(1) 1.60 44.82832 1.17168 6 17 0 0 0 3 0.48 ----------------------------------------------------------------------------- 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 11.99206 ( 99.934% of 12) Valence Lewis 32.83627 ( 96.577% of 34) ================== ============================ Total Lewis 44.82832 ( 97.453% of 46) ----------------------------------------------------- Valence non-Lewis 1.11977 ( 2.434% of 46) Rydberg non-Lewis 0.05190 ( 0.113% of 46) ================== ============================ Total non-Lewis 1.17168 ( 2.547% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98896) BD ( 1) C 1 - C 2 ( 49.21%) 0.7015* C 1 s( 38.24%)p 1.62( 61.76%) -0.0002 -0.6178 -0.0260 -0.3889 -0.0149 -0.0363 -0.0129 0.6798 0.0507 ( 50.79%) 0.7127* C 2 s( 35.22%)p 1.84( 64.78%) -0.0001 -0.5934 -0.0080 0.3808 0.0125 -0.0076 -0.0263 -0.7082 -0.0202 2. (1.71482) BD ( 2) C 1 - C 2 ( 57.23%) 0.7565* C 1 s( 9.47%)p 9.56( 90.53%) 0.0020 0.3076 -0.0109 0.6301 -0.0275 0.2763 -0.0130 0.6558 -0.0295 ( 42.77%) 0.6540* C 2 s( 0.18%)p99.99( 99.82%) -0.0001 -0.0424 -0.0059 0.8619 -0.0211 0.0629 -0.0027 0.4993 -0.0401 3. (1.98345) BD ( 1) C 1 - H 7 ( 63.02%) 0.7939* C 1 s( 30.85%)p 2.24( 69.15%) 0.0000 0.5554 -0.0053 -0.6510 -0.0004 0.4926 0.0075 0.1579 0.0077 ( 36.98%) 0.6081* H 7 s(100.00%) 1.0000 -0.0039 4. (1.98169) BD ( 1) C 1 - H 12 ( 60.45%) 0.7775* C 1 s( 21.44%)p 3.66( 78.56%) -0.0002 -0.4628 0.0134 0.1596 0.0074 0.8242 -0.0059 -0.2837 -0.0134 ( 39.55%) 0.6289* H 12 s(100.00%) -1.0000 0.0018 5. (1.98854) BD ( 1) C 2 - C 3 ( 50.01%) 0.7072* C 2 s( 34.13%)p 1.93( 65.87%) 0.0000 0.5842 0.0047 0.2715 0.0100 -0.6868 -0.0079 -0.3347 -0.0338 ( 49.99%) 0.7070* C 3 s( 35.46%)p 1.82( 64.54%) 0.0003 0.5952 0.0183 -0.2038 -0.0180 0.6742 0.0398 0.3838 0.0098 6. (1.98184) BD ( 1) C 2 - H 8 ( 61.55%) 0.7846* C 2 s( 30.48%)p 2.28( 69.52%) -0.0003 0.5520 -0.0113 0.1883 -0.0054 0.7234 -0.0046 -0.3691 0.0069 ( 38.45%) 0.6201* H 8 s(100.00%) 1.0000 0.0017 7. (1.61443) BD ( 1) C 3 - C 4 ( 51.06%) 0.7145* C 3 s( 5.63%)p16.76( 94.37%) -0.0015 -0.2372 0.0082 -0.8243 0.0398 0.2230 -0.0011 -0.4606 0.0280 ( 48.94%) 0.6996* C 4 s( 8.85%)p10.30( 91.15%) -0.0016 -0.2973 0.0099 0.5913 -0.0308 -0.2723 0.0236 0.6966 -0.0313 8. (1.98941) BD ( 1) C 3 - H 13 ( 61.38%) 0.7835* C 3 s( 29.15%)p 2.43( 70.85%) -0.0001 0.5399 -0.0045 0.2993 0.0030 0.0615 -0.0165 -0.7841 -0.0087 ( 38.62%) 0.6214* H 13 s(100.00%) 1.0000 0.0000 9. (1.98446) BD ( 1) C 3 - H 14 ( 61.63%) 0.7850* C 3 s( 29.74%)p 2.36( 70.26%) -0.0001 0.5453 -0.0070 -0.4337 0.0006 -0.7000 -0.0093 0.1553 -0.0177 ( 38.37%) 0.6194* H 14 s(100.00%) 1.0000 0.0006 10. (1.99126) BD ( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 33.88%)p 1.95( 66.12%) 0.0003 0.5818 0.0170 -0.0131 0.0056 0.6341 0.0270 0.5075 0.0248 ( 50.09%) 0.7077* C 5 s( 33.63%)p 1.97( 66.37%) 0.0001 0.5799 0.0035 0.0037 0.0263 -0.6501 -0.0068 -0.4895 -0.0248 11. (1.98522) BD ( 1) C 4 - H 15 ( 61.61%) 0.7849* C 4 s( 29.55%)p 2.38( 70.45%) -0.0001 0.5435 -0.0047 -0.3594 0.0086 -0.7127 -0.0140 0.2591 -0.0060 ( 38.39%) 0.6196* H 15 s(100.00%) 1.0000 0.0006 12. (1.98775) BD ( 1) C 4 - H 16 ( 61.38%) 0.7834* C 4 s( 27.71%)p 2.61( 72.29%) -0.0001 0.5264 -0.0042 0.7211 0.0022 -0.1196 -0.0143 -0.4340 -0.0105 ( 38.62%) 0.6215* H 16 s(100.00%) 1.0000 -0.0003 13. (1.99156) BD ( 1) C 5 - C 6 ( 49.95%) 0.7067* C 5 s( 33.74%)p 1.96( 66.26%) 0.0001 0.5808 0.0064 -0.5618 -0.0051 0.0743 0.0236 0.5832 0.0289 ( 50.05%) 0.7075* C 6 s( 35.43%)p 1.82( 64.57%) 0.0003 0.5951 0.0162 0.5636 0.0368 -0.0711 -0.0005 -0.5668 -0.0176 14. (1.68465) BD ( 2) C 5 - C 6 ( 54.60%) 0.7389* C 5 s( 0.00%)p 1.00(100.00%) -0.0005 0.0034 0.0023 0.6037 -0.0257 -0.4751 0.0138 0.6391 -0.0228 ( 45.40%) 0.6738* C 6 s( 1.53%)p64.31( 98.47%) -0.0009 -0.1235 0.0075 0.6831 -0.0357 -0.3976 0.0148 0.5981 -0.0279 15. (1.98716) BD ( 1) C 5 - H 9 ( 61.88%) 0.7866* C 5 s( 32.62%)p 2.07( 67.38%) -0.0003 0.5711 -0.0079 0.5646 0.0004 0.5875 -0.0043 -0.0994 0.0015 ( 38.12%) 0.6174* H 9 s(100.00%) 1.0000 0.0008 16. (1.99241) BD ( 1) C 6 - H 10 ( 61.71%) 0.7855* C 6 s( 30.90%)p 2.24( 69.10%) 0.0000 0.5559 -0.0038 0.0204 -0.0104 0.6468 -0.0008 0.5215 0.0138 ( 38.29%) 0.6188* H 10 s(100.00%) 1.0000 -0.0001 17. (1.98865) BD ( 1) C 6 - H 11 ( 61.62%) 0.7850* C 6 s( 32.11%)p 2.11( 67.89%) 0.0000 0.5666 -0.0080 -0.4618 -0.0002 -0.6469 0.0024 0.2157 0.0254 ( 38.38%) 0.6195* H 11 s(100.00%) 1.0000 0.0007 18. (1.99839) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0009 0.0000 -0.0013 0.0001 -0.0004 0.0000 -0.0012 0.0001 19. (1.99860) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 20. (1.99876) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0012 0.0001 0.0000 0.0000 -0.0008 0.0000 21. (1.99877) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0005 0.0000 0.0010 -0.0001 -0.0007 0.0000 0.0010 -0.0001 22. (1.99873) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 0.0003 0.0000 23. (1.99880) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0004 0.0000 -0.0004 0.0000 0.0007 0.0000 24. (0.00372) RY*( 1) C 1 s( 3.84%)p25.04( 96.16%) 0.0000 0.0066 0.1959 -0.0148 0.0934 -0.0073 -0.9690 -0.0030 -0.1166 25. (0.00176) RY*( 2) C 1 s( 15.12%)p 5.62( 84.88%) 0.0000 0.0104 0.3887 0.0223 0.8416 0.0051 0.1167 0.0316 0.3540 26. (0.00133) RY*( 3) C 1 s( 0.86%)p99.99( 99.14%) 0.0000 -0.0289 0.0882 -0.0383 0.3263 -0.0155 0.1611 0.0336 -0.9253 27. (0.00008) RY*( 4) C 1 s( 80.18%)p 0.25( 19.82%) 28. (0.00360) RY*( 1) C 2 s( 0.19%)p99.99( 99.81%) 0.0000 0.0018 0.0433 0.0388 -0.3978 -0.0274 -0.1492 -0.0080 0.9029 29. (0.00254) RY*( 2) C 2 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0057 0.0080 -0.0326 -0.3430 0.0055 -0.8904 0.0130 -0.2970 30. (0.00188) RY*( 3) C 2 s( 5.72%)p16.48( 94.28%) 0.0000 0.0069 0.2391 0.0199 0.8304 0.0065 -0.4132 0.0240 0.2856 31. (0.00029) RY*( 4) C 2 s( 94.07%)p 0.06( 5.93%) 0.0000 -0.0034 0.9699 0.0029 -0.1842 0.0116 0.1156 -0.0112 -0.1084 32. (0.00430) RY*( 1) C 3 s( 1.69%)p58.31( 98.31%) 0.0000 0.0086 0.1296 0.0010 -0.4075 -0.0076 -0.4761 0.0050 0.7683 33. (0.00119) RY*( 2) C 3 s( 0.90%)p99.99( 99.10%) 0.0000 0.0173 0.0935 0.0114 0.6623 0.0271 -0.7322 0.0371 -0.1185 34. (0.00091) RY*( 3) C 3 s( 25.14%)p 2.98( 74.86%) 0.0000 0.0112 0.5012 0.0334 0.5356 -0.0348 0.4688 0.0016 0.4895 35. (0.00011) RY*( 4) C 3 s( 72.29%)p 0.38( 27.71%) 0.0000 -0.0130 0.8502 -0.0107 -0.3265 -0.0034 -0.1243 -0.0124 -0.3933 36. (0.00403) RY*( 1) C 4 s( 3.88%)p24.75( 96.12%) 0.0000 0.0070 0.1969 -0.0051 -0.8471 -0.0060 -0.2161 -0.0081 0.4435 37. (0.00126) RY*( 2) C 4 s( 20.61%)p 3.85( 79.39%) 0.0000 0.0185 0.4536 -0.0290 -0.3599 0.0052 0.4846 -0.0336 -0.6539 38. (0.00103) RY*( 3) C 4 s( 1.28%)p77.02( 98.72%) 0.0000 -0.0064 0.1130 0.0099 0.1339 -0.0373 0.7878 -0.0217 0.5887 39. (0.00006) RY*( 4) C 4 s( 74.25%)p 0.35( 25.75%) 40. (0.00316) RY*( 1) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 0.0134 0.0050 -0.0134 -0.6189 -0.0054 -0.7852 0.0007 -0.0001 41. (0.00265) RY*( 2) C 5 s( 0.03%)p99.99( 99.97%) 0.0000 0.0013 0.0186 0.0177 -0.5430 -0.0230 0.4278 -0.0393 0.7207 42. (0.00138) RY*( 3) C 5 s( 14.70%)p 5.80( 85.30%) 0.0000 0.0050 0.3833 -0.0196 -0.5179 0.0208 0.4109 -0.0200 -0.6440 43. (0.00024) RY*( 4) C 5 s( 85.26%)p 0.17( 14.74%) 0.0000 -0.0035 0.9233 0.0151 0.2293 0.0000 -0.1752 0.0045 0.2528 44. (0.00407) RY*( 1) C 6 s( 3.37%)p28.71( 96.63%) 0.0000 0.0122 0.1831 -0.0148 -0.3518 -0.0024 -0.8129 -0.0052 -0.4261 45. (0.00116) RY*( 2) C 6 s( 6.90%)p13.49( 93.10%) 0.0000 -0.0017 0.2627 -0.0336 0.6042 0.0024 0.1800 0.0338 -0.7288 46. (0.00092) RY*( 3) C 6 s( 15.40%)p 5.50( 84.60%) 0.0000 0.0183 0.3919 -0.0262 -0.6841 0.0097 0.5388 -0.0327 -0.2931 47. (0.00007) RY*( 4) C 6 s( 74.36%)p 0.34( 25.64%) 48. (0.00208) RY*( 1) H 7 s(100.00%) 0.0039 1.0000 49. (0.00108) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 50. (0.00062) RY*( 1) H 9 s(100.00%) -0.0008 1.0000 51. (0.00049) RY*( 1) H 10 s(100.00%) 0.0001 1.0000 52. (0.00064) RY*( 1) H 11 s(100.00%) -0.0007 1.0000 53. (0.00249) RY*( 1) H 12 s(100.00%) 0.0018 1.0000 54. (0.00073) RY*( 1) H 13 s(100.00%) 0.0000 1.0000 55. (0.00069) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 56. (0.00067) RY*( 1) H 15 s(100.00%) -0.0006 1.0000 57. (0.00071) RY*( 1) H 16 s(100.00%) 0.0003 1.0000 58. (0.01021) BD*( 1) C 1 - C 2 ( 50.79%) 0.7127* C 1 s( 38.24%)p 1.62( 61.76%) -0.0002 -0.6178 -0.0260 -0.3889 -0.0149 -0.0363 -0.0129 0.6798 0.0507 ( 49.21%) -0.7015* C 2 s( 35.22%)p 1.84( 64.78%) -0.0001 -0.5934 -0.0080 0.3808 0.0125 -0.0076 -0.0263 -0.7082 -0.0202 59. (0.36288) BD*( 2) C 1 - C 2 ( 42.77%) 0.6540* C 1 s( 9.47%)p 9.56( 90.53%) -0.0020 -0.3076 0.0109 -0.6301 0.0275 -0.2763 0.0130 -0.6558 0.0295 ( 57.23%) -0.7565* C 2 s( 0.18%)p99.99( 99.82%) 0.0001 0.0424 0.0059 -0.8619 0.0211 -0.0629 0.0027 -0.4993 0.0401 60. (0.00909) BD*( 1) C 1 - H 7 ( 36.98%) 0.6081* C 1 s( 30.85%)p 2.24( 69.15%) 0.0000 -0.5554 0.0053 0.6510 0.0004 -0.4926 -0.0075 -0.1579 -0.0077 ( 63.02%) -0.7939* H 7 s(100.00%) -1.0000 0.0039 61. (0.00875) BD*( 1) C 1 - H 12 ( 39.55%) 0.6289* C 1 s( 21.44%)p 3.66( 78.56%) 0.0002 0.4628 -0.0134 -0.1596 -0.0074 -0.8242 0.0059 0.2837 0.0134 ( 60.45%) -0.7775* H 12 s(100.00%) 1.0000 -0.0018 62. (0.00990) BD*( 1) C 2 - C 3 ( 49.99%) 0.7070* C 2 s( 34.13%)p 1.93( 65.87%) 0.0000 -0.5842 -0.0047 -0.2715 -0.0100 0.6868 0.0079 0.3347 0.0338 ( 50.01%) -0.7072* C 3 s( 35.46%)p 1.82( 64.54%) -0.0003 -0.5952 -0.0183 0.2038 0.0180 -0.6742 -0.0398 -0.3838 -0.0098 63. (0.01421) BD*( 1) C 2 - H 8 ( 38.45%) 0.6201* C 2 s( 30.48%)p 2.28( 69.52%) 0.0003 -0.5520 0.0113 -0.1883 0.0054 -0.7234 0.0046 0.3691 -0.0069 ( 61.55%) -0.7846* H 8 s(100.00%) -1.0000 -0.0017 64. (0.36506) BD*( 1) C 3 - C 4 ( 48.94%) 0.6996* C 3 s( 5.63%)p16.76( 94.37%) 0.0015 0.2372 -0.0082 0.8243 -0.0398 -0.2230 0.0011 0.4606 -0.0280 ( 51.06%) -0.7145* C 4 s( 8.85%)p10.30( 91.15%) 0.0016 0.2973 -0.0099 -0.5913 0.0308 0.2723 -0.0236 -0.6966 0.0313 65. (0.00398) BD*( 1) C 3 - H 13 ( 38.62%) 0.6214* C 3 s( 29.15%)p 2.43( 70.85%) 0.0001 -0.5399 0.0045 -0.2993 -0.0030 -0.0615 0.0165 0.7841 0.0087 ( 61.38%) -0.7835* H 13 s(100.00%) -1.0000 0.0000 66. (0.00752) BD*( 1) C 3 - H 14 ( 38.37%) 0.6194* C 3 s( 29.74%)p 2.36( 70.26%) 0.0001 -0.5453 0.0070 0.4337 -0.0006 0.7000 0.0093 -0.1553 0.0177 ( 61.63%) -0.7850* H 14 s(100.00%) -1.0000 -0.0006 67. (0.00712) BD*( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 33.88%)p 1.95( 66.12%) 0.0003 0.5818 0.0170 -0.0131 0.0056 0.6341 0.0270 0.5075 0.0248 ( 49.91%) -0.7065* C 5 s( 33.63%)p 1.97( 66.37%) 0.0001 0.5799 0.0035 0.0037 0.0263 -0.6501 -0.0068 -0.4895 -0.0248 68. (0.00691) BD*( 1) C 4 - H 15 ( 38.39%) 0.6196* C 4 s( 29.55%)p 2.38( 70.45%) 0.0001 -0.5435 0.0047 0.3594 -0.0086 0.7127 0.0140 -0.2591 0.0060 ( 61.61%) -0.7849* H 15 s(100.00%) -1.0000 -0.0006 69. (0.00333) BD*( 1) C 4 - H 16 ( 38.62%) 0.6215* C 4 s( 27.71%)p 2.61( 72.29%) 0.0001 -0.5264 0.0042 -0.7211 -0.0022 0.1196 0.0143 0.4340 0.0105 ( 61.38%) -0.7834* H 16 s(100.00%) -1.0000 0.0003 70. (0.00762) BD*( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 33.74%)p 1.96( 66.26%) 0.0001 0.5808 0.0064 -0.5618 -0.0051 0.0743 0.0236 0.5832 0.0289 ( 49.95%) -0.7067* C 6 s( 35.43%)p 1.82( 64.57%) 0.0003 0.5951 0.0162 0.5636 0.0368 -0.0711 -0.0005 -0.5668 -0.0176 71. (0.28361) BD*( 2) C 5 - C 6 ( 45.40%) 0.6738* C 5 s( 0.00%)p 1.00(100.00%) 0.0005 -0.0034 -0.0023 -0.6037 0.0257 0.4751 -0.0138 -0.6391 0.0228 ( 54.60%) -0.7389* C 6 s( 1.53%)p64.31( 98.47%) 0.0009 0.1235 -0.0075 -0.6831 0.0357 0.3976 -0.0148 -0.5981 0.0279 72. (0.00836) BD*( 1) C 5 - H 9 ( 38.12%) 0.6174* C 5 s( 32.62%)p 2.07( 67.38%) 0.0003 -0.5711 0.0079 -0.5646 -0.0004 -0.5875 0.0043 0.0994 -0.0015 ( 61.88%) -0.7866* H 9 s(100.00%) -1.0000 -0.0008 73. (0.00400) BD*( 1) C 6 - H 10 ( 38.29%) 0.6188* C 6 s( 30.90%)p 2.24( 69.10%) 0.0000 -0.5559 0.0038 -0.0204 0.0104 -0.6468 0.0008 -0.5215 -0.0138 ( 61.71%) -0.7855* H 10 s(100.00%) -1.0000 0.0001 74. (0.00721) BD*( 1) C 6 - H 11 ( 38.38%) 0.6195* C 6 s( 32.11%)p 2.11( 67.89%) 0.0000 -0.5666 0.0080 0.4618 0.0002 0.6469 -0.0024 -0.2157 -0.0254 ( 61.62%) -0.7850* H 11 s(100.00%) -1.0000 -0.0007 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 2 152.7 359.8 150.9 7.0 3.8 28.5 175.1 2.5 2. BD ( 2) C 1 - C 2 152.7 359.8 46.4 23.6 108.0 118.6 184.1 91.3 3. BD ( 1) C 1 - H 7 83.1 164.8 78.6 142.5 22.4 -- -- -- 4. BD ( 1) C 1 - H 12 69.6 244.8 70.4 258.5 12.9 -- -- -- 5. BD ( 1) C 2 - C 3 117.0 287.7 116.2 292.1 4.0 -- -- -- 6. BD ( 1) C 2 - H 8 113.4 71.5 116.0 75.7 4.7 -- -- -- 7. BD ( 1) C 3 - C 4 49.8 342.3 62.0 344.2 12.4 137.3 156.1 8.4 8. BD ( 1) C 3 - H 13 159.4 12.0 158.9 8.5 1.3 -- -- -- 9. BD ( 1) C 3 - H 14 79.2 241.6 80.6 238.6 3.3 -- -- -- 10. BD ( 1) C 4 - C 5 52.5 89.1 51.2 90.6 1.8 128.0 272.6 2.8 11. BD ( 1) C 4 - H 15 75.3 243.9 72.6 244.2 2.7 -- -- -- 12. BD ( 1) C 4 - H 16 119.5 350.9 121.1 349.5 2.0 -- -- -- 13. BD ( 1) C 5 - C 6 44.9 173.1 43.2 170.2 2.6 134.0 353.2 1.1 14. BD ( 2) C 5 - C 6 44.9 173.1 50.2 321.4 90.5 127.2 149.4 95.0 15. BD ( 1) C 5 - H 9 94.7 44.6 96.9 45.9 2.5 -- -- -- 16. BD ( 1) C 6 - H 10 49.5 86.4 50.4 89.1 2.2 -- -- -- 17. BD ( 1) C 6 - H 11 70.6 238.8 73.1 234.4 4.9 -- -- -- 59. BD*( 2) C 1 - C 2 152.7 359.8 46.4 23.6 108.0 118.6 184.1 91.3 64. BD*( 1) C 3 - C 4 49.8 342.3 62.0 344.2 12.4 137.3 156.1 8.4 71. BD*( 2) C 5 - C 6 44.9 173.1 50.2 321.4 90.5 127.2 149.4 95.0 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 3.02 2.24 0.074 1. BD ( 1) C 1 - C 2 / 42. RY*( 3) C 5 0.53 2.20 0.030 1. BD ( 1) C 1 - C 2 / 59. BD*( 2) C 1 - C 2 2.73 1.05 0.053 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 1.63 1.57 0.045 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 12 1.47 1.58 0.043 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - C 3 2.73 1.67 0.060 1. BD ( 1) C 1 - C 2 / 63. BD*( 1) C 2 - H 8 1.59 1.66 0.046 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 3 - H 13 1.54 1.61 0.045 2. BD ( 2) C 1 - C 2 / 48. RY*( 1) H 7 0.86 1.30 0.032 2. BD ( 2) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 1.09 0.97 0.031 2. BD ( 2) C 1 - C 2 / 64. BD*( 1) C 3 - C 4 31.54 0.43 0.106 2. BD ( 2) C 1 - C 2 / 66. BD*( 1) C 3 - H 14 0.76 1.00 0.026 2. BD ( 2) C 1 - C 2 / 71. BD*( 2) C 5 - C 6 23.85 0.46 0.093 3. BD ( 1) C 1 - H 7 / 30. RY*( 3) C 2 0.84 1.88 0.036 3. BD ( 1) C 1 - H 7 / 53. RY*( 1) H 12 2.13 1.72 0.054 3. BD ( 1) C 1 - H 7 / 58. BD*( 1) C 1 - C 2 1.46 1.47 0.041 3. BD ( 1) C 1 - H 7 / 59. BD*( 2) C 1 - C 2 4.03 0.80 0.056 3. BD ( 1) C 1 - H 7 / 61. BD*( 1) C 1 - H 12 1.98 1.34 0.046 3. BD ( 1) C 1 - H 7 / 62. BD*( 1) C 2 - C 3 3.09 1.42 0.059 4. BD ( 1) C 1 - H 12 / 29. RY*( 2) C 2 1.97 1.88 0.054 4. BD ( 1) C 1 - H 12 / 46. RY*( 3) C 6 0.56 1.95 0.030 4. BD ( 1) C 1 - H 12 / 48. RY*( 1) H 7 1.49 1.63 0.044 4. BD ( 1) C 1 - H 12 / 58. BD*( 1) C 1 - C 2 1.14 1.44 0.036 4. BD ( 1) C 1 - H 12 / 59. BD*( 2) C 1 - C 2 1.18 0.78 0.030 4. BD ( 1) C 1 - H 12 / 60. BD*( 1) C 1 - H 7 1.23 1.30 0.036 4. BD ( 1) C 1 - H 12 / 62. BD*( 1) C 2 - C 3 0.78 1.40 0.029 4. BD ( 1) C 1 - H 12 / 63. BD*( 1) C 2 - H 8 5.25 1.39 0.076 4. BD ( 1) C 1 - H 12 / 71. BD*( 2) C 5 - C 6 3.68 0.80 0.052 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 2.14 2.13 0.060 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.66 1.90 0.032 5. BD ( 1) C 2 - C 3 / 37. RY*( 2) C 4 0.54 2.27 0.031 5. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 3.22 1.70 0.066 5. BD ( 1) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 2.46 1.56 0.055 5. BD ( 1) C 2 - C 3 / 63. BD*( 1) C 2 - H 8 1.01 1.64 0.036 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 3 - H 13 0.95 1.60 0.035 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 3 - H 14 0.93 1.59 0.034 6. BD ( 1) C 2 - H 8 / 24. RY*( 1) C 1 1.41 1.93 0.047 6. BD ( 1) C 2 - H 8 / 32. RY*( 1) C 3 1.45 2.02 0.048 6. BD ( 1) C 2 - H 8 / 58. BD*( 1) C 1 - C 2 1.33 1.50 0.040 6. BD ( 1) C 2 - H 8 / 61. BD*( 1) C 1 - H 12 3.87 1.37 0.065 6. BD ( 1) C 2 - H 8 / 62. BD*( 1) C 2 - C 3 0.73 1.45 0.029 6. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 3 - H 14 3.04 1.39 0.058 7. BD ( 1) C 3 - C 4 / 29. RY*( 2) C 2 0.52 1.55 0.028 7. BD ( 1) C 3 - C 4 / 59. BD*( 2) C 1 - C 2 51.06 0.45 0.136 7. BD ( 1) C 3 - C 4 / 71. BD*( 2) C 5 - C 6 29.49 0.47 0.108 8. BD ( 1) C 3 - H 13 / 28. RY*( 1) C 2 0.95 1.88 0.038 8. BD ( 1) C 3 - H 13 / 29. RY*( 2) C 2 0.62 1.93 0.031 8. BD ( 1) C 3 - H 13 / 58. BD*( 1) C 1 - C 2 3.96 1.50 0.069 8. BD ( 1) C 3 - H 13 / 59. BD*( 2) C 1 - C 2 0.86 0.83 0.026 8. BD ( 1) C 3 - H 13 / 62. BD*( 1) C 2 - C 3 0.88 1.45 0.032 8. BD ( 1) C 3 - H 13 / 64. BD*( 1) C 3 - C 4 0.53 0.82 0.020 9. BD ( 1) C 3 - H 14 / 28. RY*( 1) C 2 2.16 1.88 0.057 9. BD ( 1) C 3 - H 14 / 59. BD*( 2) C 1 - C 2 1.91 0.83 0.039 9. BD ( 1) C 3 - H 14 / 62. BD*( 1) C 2 - C 3 1.10 1.45 0.036 9. BD ( 1) C 3 - H 14 / 63. BD*( 1) C 2 - H 8 2.76 1.44 0.056 10. BD ( 1) C 4 - C 5 / 30. RY*( 3) C 2 0.51 2.09 0.029 10. BD ( 1) C 4 - C 5 / 44. RY*( 1) C 6 2.67 2.20 0.069 10. BD ( 1) C 4 - C 5 / 68. BD*( 1) C 4 - H 15 0.86 1.56 0.033 10. BD ( 1) C 4 - C 5 / 69. BD*( 1) C 4 - H 16 0.80 1.56 0.032 10. BD ( 1) C 4 - C 5 / 70. BD*( 1) C 5 - C 6 1.73 1.60 0.047 10. BD ( 1) C 4 - C 5 / 72. BD*( 1) C 5 - H 9 0.93 1.61 0.035 10. BD ( 1) C 4 - C 5 / 73. BD*( 1) C 6 - H 10 1.90 1.57 0.049 11. BD ( 1) C 4 - H 15 / 32. RY*( 1) C 3 0.55 2.03 0.030 11. BD ( 1) C 4 - H 15 / 41. RY*( 2) C 5 1.63 1.77 0.048 11. BD ( 1) C 4 - H 15 / 64. BD*( 1) C 3 - C 4 1.12 0.83 0.030 11. BD ( 1) C 4 - H 15 / 67. BD*( 1) C 4 - C 5 0.89 1.41 0.032 11. BD ( 1) C 4 - H 15 / 71. BD*( 2) C 5 - C 6 0.76 0.86 0.024 11. BD ( 1) C 4 - H 15 / 72. BD*( 1) C 5 - H 9 2.69 1.45 0.056 12. BD ( 1) C 4 - H 16 / 40. RY*( 1) C 5 0.93 2.10 0.040 12. BD ( 1) C 4 - H 16 / 64. BD*( 1) C 3 - C 4 1.32 0.82 0.032 12. BD ( 1) C 4 - H 16 / 67. BD*( 1) C 4 - C 5 0.71 1.40 0.028 12. BD ( 1) C 4 - H 16 / 70. BD*( 1) C 5 - C 6 3.79 1.42 0.066 13. BD ( 1) C 5 - C 6 / 25. RY*( 2) C 1 0.99 2.29 0.043 13. BD ( 1) C 5 - C 6 / 36. RY*( 1) C 4 2.43 2.19 0.065 13. BD ( 1) C 5 - C 6 / 59. BD*( 2) C 1 - C 2 0.58 1.02 0.024 13. BD ( 1) C 5 - C 6 / 67. BD*( 1) C 4 - C 5 1.57 1.59 0.045 13. BD ( 1) C 5 - C 6 / 69. BD*( 1) C 4 - H 16 1.25 1.58 0.040 13. BD ( 1) C 5 - C 6 / 71. BD*( 2) C 5 - C 6 0.56 1.04 0.023 13. BD ( 1) C 5 - C 6 / 72. BD*( 1) C 5 - H 9 1.06 1.64 0.037 13. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 6 - H 10 0.81 1.59 0.032 13. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 6 - H 11 0.65 1.58 0.029 14. BD ( 2) C 5 - C 6 / 37. RY*( 2) C 4 0.71 1.66 0.033 14. BD ( 2) C 5 - C 6 / 59. BD*( 2) C 1 - C 2 18.87 0.42 0.081 14. BD ( 2) C 5 - C 6 / 60. BD*( 1) C 1 - H 7 0.79 0.95 0.027 14. BD ( 2) C 5 - C 6 / 64. BD*( 1) C 3 - C 4 44.29 0.41 0.122 14. BD ( 2) C 5 - C 6 / 68. BD*( 1) C 4 - H 15 1.09 0.98 0.032 14. BD ( 2) C 5 - C 6 / 69. BD*( 1) C 4 - H 16 0.53 0.98 0.022 15. BD ( 1) C 5 - H 9 / 36. RY*( 1) C 4 1.15 2.01 0.043 15. BD ( 1) C 5 - H 9 / 44. RY*( 1) C 6 1.29 2.04 0.046 15. BD ( 1) C 5 - H 9 / 67. BD*( 1) C 4 - C 5 0.86 1.41 0.031 15. BD ( 1) C 5 - H 9 / 68. BD*( 1) C 4 - H 15 2.75 1.40 0.055 15. BD ( 1) C 5 - H 9 / 70. BD*( 1) C 5 - C 6 0.94 1.44 0.033 15. BD ( 1) C 5 - H 9 / 74. BD*( 1) C 6 - H 11 2.85 1.40 0.056 16. BD ( 1) C 6 - H 10 / 40. RY*( 1) C 5 1.57 2.12 0.052 16. BD ( 1) C 6 - H 10 / 59. BD*( 2) C 1 - C 2 1.24 0.84 0.032 16. BD ( 1) C 6 - H 10 / 67. BD*( 1) C 4 - C 5 3.46 1.41 0.062 16. BD ( 1) C 6 - H 10 / 70. BD*( 1) C 5 - C 6 0.91 1.44 0.032 17. BD ( 1) C 6 - H 11 / 40. RY*( 1) C 5 1.03 2.12 0.042 17. BD ( 1) C 6 - H 11 / 41. RY*( 2) C 5 1.35 1.77 0.044 17. BD ( 1) C 6 - H 11 / 59. BD*( 2) C 1 - C 2 2.43 0.84 0.044 17. BD ( 1) C 6 - H 11 / 70. BD*( 1) C 5 - C 6 0.87 1.44 0.032 17. BD ( 1) C 6 - H 11 / 72. BD*( 1) C 5 - H 9 3.06 1.45 0.060 18. CR ( 1) C 1 / 28. RY*( 1) C 2 3.03 12.19 0.172 18. CR ( 1) C 1 / 31. RY*( 4) C 2 0.60 12.84 0.078 18. CR ( 1) C 1 / 48. RY*( 1) H 7 1.31 12.00 0.112 18. CR ( 1) C 1 / 53. RY*( 1) H 12 1.06 12.06 0.101 18. CR ( 1) C 1 / 58. BD*( 1) C 1 - C 2 0.65 11.81 0.078 18. CR ( 1) C 1 / 59. BD*( 2) C 1 - C 2 4.83 11.14 0.229 19. CR ( 1) C 2 / 26. RY*( 3) C 1 3.49 12.01 0.183 19. CR ( 1) C 2 / 33. RY*( 2) C 3 2.20 12.04 0.145 19. CR ( 1) C 2 / 34. RY*( 3) C 3 1.41 12.35 0.118 19. CR ( 1) C 2 / 49. RY*( 1) H 8 1.58 11.92 0.122 19. CR ( 1) C 2 / 58. BD*( 1) C 1 - C 2 0.51 11.81 0.069 19. CR ( 1) C 2 / 60. BD*( 1) C 1 - H 7 0.53 11.67 0.070 20. CR ( 1) C 3 / 28. RY*( 1) C 2 0.63 12.22 0.078 20. CR ( 1) C 3 / 29. RY*( 2) C 2 1.76 12.27 0.131 20. CR ( 1) C 3 / 30. RY*( 3) C 2 0.75 12.25 0.086 20. CR ( 1) C 3 / 54. RY*( 1) H 13 1.53 11.97 0.121 20. CR ( 1) C 3 / 55. RY*( 1) H 14 1.51 12.00 0.120 20. CR ( 1) C 3 / 62. BD*( 1) C 2 - C 3 0.59 11.79 0.075 20. CR ( 1) C 3 / 64. BD*( 1) C 3 - C 4 1.17 11.16 0.113 21. CR ( 1) C 4 / 40. RY*( 1) C 5 0.65 12.46 0.081 21. CR ( 1) C 4 / 41. RY*( 2) C 5 1.76 12.11 0.131 21. CR ( 1) C 4 / 56. RY*( 1) H 15 1.54 12.01 0.121 21. CR ( 1) C 4 / 57. RY*( 1) H 16 1.50 12.00 0.120 21. CR ( 1) C 4 / 64. BD*( 1) C 3 - C 4 2.36 11.17 0.160 21. CR ( 1) C 4 / 67. BD*( 1) C 4 - C 5 0.54 11.75 0.072 22. CR ( 1) C 5 / 38. RY*( 3) C 4 2.95 12.02 0.168 22. CR ( 1) C 5 / 45. RY*( 2) C 6 3.23 12.07 0.176 22. CR ( 1) C 5 / 50. RY*( 1) H 9 1.65 11.91 0.125 23. CR ( 1) C 6 / 41. RY*( 2) C 5 2.61 12.11 0.159 23. CR ( 1) C 6 / 51. RY*( 1) H 10 1.57 11.98 0.122 23. CR ( 1) C 6 / 52. RY*( 1) H 11 1.52 12.02 0.121 23. CR ( 1) C 6 / 70. BD*( 1) C 5 - C 6 0.61 11.78 0.076 23. CR ( 1) C 6 / 71. BD*( 2) C 5 - C 6 1.03 11.20 0.103 59. BD*( 2) C 1 - C 2 / 25. RY*( 2) C 1 0.80 1.27 0.067 59. BD*( 2) C 1 - C 2 / 30. RY*( 3) C 2 1.03 1.08 0.070 59. BD*( 2) C 1 - C 2 / 48. RY*( 1) H 7 0.85 0.86 0.056 59. BD*( 2) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 6.46 0.53 0.121 59. BD*( 2) C 1 - C 2 / 66. BD*( 1) C 3 - H 14 0.50 0.56 0.035 59. BD*( 2) C 1 - C 2 / 71. BD*( 2) C 5 - C 6 259.87 0.02 0.113 64. BD*( 1) C 3 - C 4 / 33. RY*( 2) C 3 0.63 0.91 0.050 64. BD*( 1) C 3 - C 4 / 37. RY*( 2) C 4 0.75 1.25 0.064 64. BD*( 1) C 3 - C 4 / 71. BD*( 2) C 5 - C 6 124.62 0.03 0.093 71. BD*( 2) C 5 - C 6 / 42. RY*( 3) C 5 0.79 1.14 0.071 71. BD*( 2) C 5 - C 6 / 46. RY*( 3) C 6 0.79 1.16 0.072 71. BD*( 2) C 5 - C 6 / 74. BD*( 1) C 6 - H 11 0.75 0.54 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98896 -0.91063 59(g),32(v),62(g),60(g) 63(g),65(v),61(g),71(r) 42(r) 2. BD ( 2) C 1 - C 2 1.71482 -0.30206 64(v),71(r),60(g),48(v) 66(v) 3. BD ( 1) C 1 - H 7 1.98345 -0.66562 59(g),62(v),53(v),61(g) 58(g),30(v) 4. BD ( 1) C 1 - H 12 1.98169 -0.63906 63(v),71(r),29(v),48(v) 59(g),60(g),58(g),62(v) 46(r) 5. BD ( 1) C 2 - C 3 1.98854 -0.89224 58(g),60(v),24(v),63(g) 65(g),66(g),26(v),37(v) 6. BD ( 1) C 2 - H 8 1.98184 -0.69449 61(v),66(v),32(v),24(v) 58(g),62(g),64(v) 7. BD ( 1) C 3 - C 4 1.61443 -0.31551 59(v),71(v),29(v) 8. BD ( 1) C 3 - H 13 1.98941 -0.69444 58(v),59(v),28(v),62(g) 64(g),29(v) 9. BD ( 1) C 3 - H 14 1.98446 -0.69365 63(v),59(v),28(v),62(g) 10. BD ( 1) C 4 - C 5 1.99126 -0.86801 44(v),73(v),70(g),72(g) 68(g),69(g),64(g),30(r) 11. BD ( 1) C 4 - H 15 1.98522 -0.69986 72(v),41(v),64(g),67(g) 71(v),32(v) 12. BD ( 1) C 4 - H 16 1.98775 -0.69019 70(v),64(g),40(v),67(g) 71(v) 13. BD ( 1) C 5 - C 6 1.99156 -0.88808 36(v),67(g),69(v),72(g) 25(r),73(g),59(r),74(g) 71(g) 14. BD ( 2) C 5 - C 6 1.68465 -0.28620 64(v),59(r),68(v),60(r) 37(v),69(v) 15. BD ( 1) C 5 - H 9 1.98716 -0.70429 74(v),68(v),44(v),36(v) 70(g),67(g) 16. BD ( 1) C 6 - H 10 1.99241 -0.70368 67(v),40(v),59(r),70(g) 17. BD ( 1) C 6 - H 11 1.98865 -0.70662 72(v),59(r),41(v),40(v) 70(g) 18. CR ( 1) C 1 1.99839 -11.00459 59(g),28(v),48(v),53(v) 58(g),31(v) 19. CR ( 1) C 2 1.99860 -11.00253 26(v),33(v),49(v),34(v) 60(v),58(g) 20. CR ( 1) C 3 1.99876 -11.03219 29(v),54(v),55(v),64(g) 30(v),28(v),62(g) 21. CR ( 1) C 4 1.99877 -11.04674 64(g),41(v),56(v),57(v) 40(v),67(g) 22. CR ( 1) C 5 1.99873 -11.01044 45(v),38(v),50(v) 23. CR ( 1) C 6 1.99880 -11.04550 41(v),51(v),52(v),71(g) 70(g) 24. RY*( 1) C 1 0.00372 1.23479 25. RY*( 2) C 1 0.00176 1.40589 26. RY*( 3) C 1 0.00133 1.01011 27. RY*( 4) C 1 0.00008 1.83884 28. RY*( 1) C 2 0.00360 1.18366 29. RY*( 2) C 2 0.00254 1.23722 30. RY*( 3) C 2 0.00188 1.21738 31. RY*( 4) C 2 0.00029 1.83243 32. RY*( 1) C 3 0.00430 1.32743 33. RY*( 2) C 3 0.00119 1.03535 34. RY*( 3) C 3 0.00091 1.35102 35. RY*( 4) C 3 0.00011 1.67591 36. RY*( 1) C 4 0.00403 1.30411 37. RY*( 2) C 4 0.00126 1.37323 38. RY*( 3) C 4 0.00103 1.00513 39. RY*( 4) C 4 0.00006 1.70731 40. RY*( 1) C 5 0.00316 1.41177 41. RY*( 2) C 5 0.00265 1.06581 42. RY*( 3) C 5 0.00138 1.29411 43. RY*( 4) C 5 0.00024 1.75906 44. RY*( 1) C 6 0.00407 1.33383 45. RY*( 2) C 6 0.00116 1.05576 46. RY*( 3) C 6 0.00092 1.31502 47. RY*( 4) C 6 0.00007 1.68770 48. RY*( 1) H 7 0.00208 0.99466 49. RY*( 1) H 8 0.00108 0.91455 50. RY*( 1) H 9 0.00062 0.89869 51. RY*( 1) H 10 0.00049 0.93319 52. RY*( 1) H 11 0.00064 0.97059 53. RY*( 1) H 12 0.00249 1.05306 54. RY*( 1) H 13 0.00073 0.94174 55. RY*( 1) H 14 0.00069 0.97193 56. RY*( 1) H 15 0.00067 0.96033 57. RY*( 1) H 16 0.00071 0.94998 58. BD*( 1) C 1 - C 2 0.01021 0.80494 59. BD*( 2) C 1 - C 2 0.36288 0.13623 64(v),71(r),60(g),30(g) 48(v),25(g) 60. BD*( 1) C 1 - H 7 0.00909 0.66323 61. BD*( 1) C 1 - H 12 0.00875 0.67422 62. BD*( 1) C 2 - C 3 0.00990 0.75704 63. BD*( 1) C 2 - H 8 0.01421 0.74623 64. BD*( 1) C 3 - C 4 0.36506 0.12775 59(v),71(v),37(g),33(g) 65. BD*( 1) C 3 - H 13 0.00398 0.70290 66. BD*( 1) C 3 - H 14 0.00752 0.69488 67. BD*( 1) C 4 - C 5 0.00712 0.70610 68. BD*( 1) C 4 - H 15 0.00691 0.69302 69. BD*( 1) C 4 - H 16 0.00333 0.69669 70. BD*( 1) C 5 - C 6 0.00762 0.73468 71. BD*( 2) C 5 - C 6 0.28361 0.15628 59(r),64(v),46(g),42(g) 74(g) 72. BD*( 1) C 5 - H 9 0.00836 0.74698 73. BD*( 1) C 6 - H 10 0.00400 0.70667 74. BD*( 1) C 6 - H 11 0.00721 0.69206 ------------------------------- Total Lewis 44.82832 ( 97.4529%) Valence non-Lewis 1.11977 ( 2.4343%) Rydberg non-Lewis 0.05190 ( 0.1128%) ------------------------------- 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 -0.041059024 -0.049969189 -0.006110926 2 6 -0.027686469 -0.045614206 -0.014771158 3 6 0.001338527 0.036004840 0.020776849 4 6 0.022795097 0.044743923 0.030639086 5 6 -0.026912741 -0.074315401 0.038074305 6 6 0.029755492 0.009691301 -0.036561258 7 1 0.018780539 0.077105940 0.004400415 8 1 -0.003773965 -0.004891409 -0.000588893 9 1 -0.011004207 -0.001224155 -0.008472850 10 1 -0.001579570 -0.008625024 -0.011185494 11 1 0.007081755 0.013161262 -0.010995254 12 1 0.040123523 -0.034655302 -0.017014895 13 1 0.005107105 -0.001506267 0.014234800 14 1 0.005525992 0.017064930 0.003449875 15 1 -0.002182151 0.019191051 0.000812118 16 1 -0.016309903 0.003837707 -0.006686720 ------------------------------------------------------------------- Cartesian Forces: Max 0.077105940 RMS 0.026594649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070303111 RMS 0.015597682 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 --- 0.00561 0.01351 0.01479 0.01797 0.02899 Eigenvalues --- 0.03493 0.04027 0.04486 0.05246 0.05411 Eigenvalues --- 0.05510 0.05624 0.06265 0.06472 0.06632 Eigenvalues --- 0.07263 0.07544 0.07641 0.07890 0.08503 Eigenvalues --- 0.08842 0.10978 0.14404 0.15822 0.15898 Eigenvalues --- 0.15997 0.18155 0.21986 0.34340 0.34341 Eigenvalues --- 0.34341 0.34378 0.34436 0.34441 0.34535 Eigenvalues --- 0.34536 0.34536 0.35880 0.35882 0.36977 Eigenvalues --- 0.39081 0.425301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 1 0.23144 0.22873 0.22606 0.22335 0.22138 D28 D24 D25 D22 D15 1 0.22066 0.21867 0.21528 0.21061 0.20918 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04440 -0.04440 0.04484 0.05510 2 R2 -0.39033 0.39033 -0.00215 0.01351 3 R3 0.00296 -0.00296 0.00027 0.01479 4 R4 0.00293 -0.00293 0.00102 0.01797 5 R5 -0.05824 0.05824 0.01379 0.02899 6 R6 0.00577 -0.00577 0.00378 0.03493 7 R7 0.37534 -0.37534 0.00898 0.04027 8 R8 -0.00293 0.00293 -0.00455 0.04486 9 R9 -0.00296 0.00296 -0.00026 0.05246 10 R10 -0.06485 0.06485 -0.00285 0.05411 11 R11 -0.00340 0.00340 -0.00034 0.00561 12 R12 -0.00250 0.00250 -0.01152 0.05624 13 R13 0.05502 -0.05502 0.00563 0.06265 14 R14 -0.00577 0.00577 0.00823 0.06472 15 R15 0.00293 -0.00293 0.00313 0.06632 16 R16 0.00296 -0.00296 -0.01642 0.07263 17 A1 0.08317 -0.08317 0.00869 0.07544 18 A2 -0.10153 0.10153 0.00280 0.07641 19 A3 0.03493 -0.03493 -0.00325 0.07890 20 A4 0.04950 -0.04950 0.00874 0.08503 21 A5 0.11057 -0.11057 -0.01124 0.08842 22 A6 -0.30669 0.30669 0.00350 0.10978 23 A7 0.02647 -0.02647 -0.00209 0.14404 24 A8 -0.01877 0.01877 0.00164 0.15822 25 A9 -0.00736 0.00736 -0.00056 0.15898 26 A10 -0.08062 0.08062 -0.00199 0.15997 27 A11 0.02722 -0.02722 -0.00307 0.18155 28 A12 0.02992 -0.02992 0.00016 0.21986 29 A13 0.01317 -0.01317 0.00560 0.34340 30 A14 -0.07410 0.07410 -0.00077 0.34341 31 A15 0.02222 -0.02222 -0.01221 0.34341 32 A16 -0.04073 0.04073 -0.02867 0.34378 33 A17 -0.08964 0.08964 -0.00577 0.34436 34 A18 0.00435 -0.00435 -0.00421 0.34441 35 A19 0.01878 -0.01878 0.00045 0.34535 36 A20 0.04110 -0.04110 -0.00956 0.34536 37 A21 0.02442 -0.02442 0.00159 0.34536 38 A22 -0.01564 0.01564 -0.00097 0.35880 39 A23 0.00533 -0.00533 -0.00463 0.35882 40 A24 0.01027 -0.01027 -0.01303 0.36977 41 A25 0.06814 -0.06814 -0.04367 0.39081 42 A26 -0.02094 0.02094 -0.02100 0.42530 43 A27 0.07987 -0.07987 0.000001000.00000 44 A28 -0.01358 0.01358 0.000001000.00000 45 A29 -0.02900 0.02900 0.000001000.00000 46 A30 -0.01546 0.01546 0.000001000.00000 47 D1 0.01712 -0.01712 0.000001000.00000 48 D2 0.01453 -0.01453 0.000001000.00000 49 D3 0.28416 -0.28416 0.000001000.00000 50 D4 0.28157 -0.28157 0.000001000.00000 51 D5 -0.16876 0.16876 0.000001000.00000 52 D6 -0.17135 0.17135 0.000001000.00000 53 D7 0.03994 -0.03994 0.000001000.00000 54 D8 0.04786 -0.04786 0.000001000.00000 55 D9 0.05649 -0.05649 0.000001000.00000 56 D10 -0.25215 0.25215 0.000001000.00000 57 D11 -0.24423 0.24423 0.000001000.00000 58 D12 -0.23561 0.23561 0.000001000.00000 59 D13 0.10113 -0.10113 0.000001000.00000 60 D14 0.10905 -0.10905 0.000001000.00000 61 D15 0.11768 -0.11768 0.000001000.00000 62 D16 0.03062 -0.03062 0.000001000.00000 63 D17 0.05560 -0.05560 0.000001000.00000 64 D18 -0.10263 0.10263 0.000001000.00000 65 D19 0.03240 -0.03240 0.000001000.00000 66 D20 0.05738 -0.05738 0.000001000.00000 67 D21 -0.10085 0.10085 0.000001000.00000 68 D22 0.01986 -0.01986 0.000001000.00000 69 D23 0.00277 -0.00277 0.000001000.00000 70 D24 -0.00752 0.00752 0.000001000.00000 71 D25 0.01248 -0.01248 0.000001000.00000 72 D26 -0.00462 0.00462 0.000001000.00000 73 D27 -0.01490 0.01490 0.000001000.00000 74 D28 0.00610 -0.00610 0.000001000.00000 75 D29 -0.01099 0.01099 0.000001000.00000 76 D30 -0.02128 0.02128 0.000001000.00000 77 D31 -0.07218 0.07218 0.000001000.00000 78 D32 -0.07440 0.07440 0.000001000.00000 79 D33 0.06113 -0.06113 0.000001000.00000 80 D34 0.05892 -0.05892 0.000001000.00000 81 D35 -0.07196 0.07196 0.000001000.00000 82 D36 -0.07417 0.07417 0.000001000.00000 83 D37 -0.02631 0.02631 0.000001000.00000 84 D38 -0.04082 0.04082 0.000001000.00000 85 D39 0.10432 -0.10432 0.000001000.00000 86 D40 -0.02407 0.02407 0.000001000.00000 87 D41 -0.03859 0.03859 0.000001000.00000 88 D42 0.10655 -0.10655 0.000001000.00000 RFO step: Lambda0=8.017734398D-02 Lambda=-2.35761325D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.219 Iteration 1 RMS(Cart)= 0.02991906 RMS(Int)= 0.00109184 Iteration 2 RMS(Cart)= 0.00095290 RMS(Int)= 0.00069029 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00069029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66465 -0.02776 0.00000 0.01148 0.01168 2.67633 R2 4.31583 0.00005 0.00000 -0.17981 -0.17976 4.13607 R3 2.06758 0.00267 0.00000 0.00200 0.00200 2.06958 R4 2.06435 0.00744 0.00000 0.00340 0.00340 2.06775 R5 2.71260 -0.05747 0.00000 -0.03788 -0.03805 2.67455 R6 2.04267 -0.00512 0.00000 0.00088 0.00088 2.04355 R7 4.27340 -0.00296 0.00000 0.16808 0.16802 4.44142 R8 2.06435 -0.01168 0.00000 -0.00466 -0.00466 2.05969 R9 2.06758 -0.01668 0.00000 -0.00618 -0.00618 2.06140 R10 2.76936 -0.07030 0.00000 -0.04692 -0.04674 2.72262 R11 2.06601 -0.01554 0.00000 -0.00600 -0.00600 2.06000 R12 2.06592 -0.01125 0.00000 -0.00436 -0.00436 2.06156 R13 2.73030 -0.06222 0.00000 0.00581 0.00563 2.73592 R14 2.04267 -0.00797 0.00000 -0.00462 -0.00462 2.03804 R15 2.06435 -0.01388 0.00000 -0.00292 -0.00292 2.06143 R16 2.06758 -0.01773 0.00000 -0.00408 -0.00408 2.06349 A1 1.80582 -0.00393 0.00000 0.03992 0.03937 1.84519 A2 2.15038 0.00624 0.00000 -0.04120 -0.04348 2.10689 A3 2.08507 -0.01691 0.00000 -0.00482 -0.00707 2.07800 A4 2.32068 -0.00418 0.00000 0.01204 0.01026 2.33094 A5 1.46871 -0.01073 0.00000 0.04263 0.04287 1.51158 A6 1.36655 0.03206 0.00000 -0.09957 -0.10059 1.26596 A7 2.12814 -0.00039 0.00000 0.01167 0.01159 2.13974 A8 2.07716 0.00145 0.00000 -0.00801 -0.00794 2.06922 A9 2.07128 -0.00215 0.00000 -0.00522 -0.00529 2.06598 A10 1.67171 0.00787 0.00000 -0.02585 -0.02637 1.64534 A11 2.04449 0.00160 0.00000 0.01409 0.01386 2.05835 A12 2.12009 -0.00455 0.00000 0.00869 0.00725 2.12734 A13 1.95136 -0.00628 0.00000 -0.00318 -0.00321 1.94815 A14 1.58882 -0.00576 0.00000 -0.03852 -0.03781 1.55101 A15 1.98131 0.00449 0.00000 0.01420 0.01341 1.99472 A16 1.78976 0.00406 0.00000 -0.01479 -0.01500 1.77476 A17 1.62761 -0.00525 0.00000 -0.04548 -0.04559 1.58202 A18 1.91655 -0.00855 0.00000 -0.00842 -0.00820 1.90835 A19 2.14146 -0.00747 0.00000 0.00115 0.00009 2.14155 A20 1.98084 0.00798 0.00000 0.02662 0.02617 2.00701 A21 1.95034 0.00482 0.00000 0.01696 0.01613 1.96646 A22 2.08197 0.00536 0.00000 -0.00085 -0.00098 2.08099 A23 2.11145 -0.00532 0.00000 -0.00207 -0.00210 2.10935 A24 2.08965 0.00010 0.00000 0.00321 0.00318 2.09283 A25 1.64919 0.01108 0.00000 0.04276 0.04311 1.69230 A26 1.87543 -0.00497 0.00000 -0.01197 -0.01191 1.86352 A27 1.58743 -0.00666 0.00000 0.03143 0.03168 1.61911 A28 2.08306 -0.00113 0.00000 -0.00876 -0.00905 2.07400 A29 2.10507 -0.00228 0.00000 -0.01426 -0.01601 2.08907 A30 2.00495 0.00329 0.00000 -0.00559 -0.00599 1.99896 D1 1.32365 -0.01469 0.00000 -0.00752 -0.00709 1.31656 D2 -1.69296 -0.00433 0.00000 0.00753 0.00794 -1.68502 D3 -1.92438 -0.03086 0.00000 0.08455 0.08245 -1.84193 D4 1.34219 -0.02050 0.00000 0.09961 0.09749 1.43968 D5 -0.26206 0.00434 0.00000 -0.07912 -0.07836 -0.34043 D6 3.00451 0.01470 0.00000 -0.06406 -0.06333 2.94118 D7 -0.01912 -0.00093 0.00000 0.01375 0.01397 -0.00515 D8 2.12221 0.00108 0.00000 0.01880 0.01887 2.14109 D9 -2.12762 0.00131 0.00000 0.02207 0.02166 -2.10596 D10 -3.03894 0.01662 0.00000 -0.08705 -0.08775 -3.12669 D11 -0.89761 0.01862 0.00000 -0.08199 -0.08285 -0.98046 D12 1.13574 0.01886 0.00000 -0.07872 -0.08006 1.05568 D13 2.05681 -0.02070 0.00000 0.01865 0.01956 2.07637 D14 -2.08504 -0.01870 0.00000 0.02371 0.02447 -2.06058 D15 -0.05169 -0.01847 0.00000 0.02698 0.02726 -0.02444 D16 -1.21681 0.00891 0.00000 0.02590 0.02531 -1.19149 D17 3.00466 0.01076 0.00000 0.04063 0.04070 3.04536 D18 0.43731 0.00630 0.00000 -0.03441 -0.03490 0.40241 D19 1.80021 -0.00117 0.00000 0.01070 0.01012 1.81034 D20 -0.26151 0.00068 0.00000 0.02543 0.02551 -0.23600 D21 -2.82886 -0.00378 0.00000 -0.04961 -0.05009 -2.87895 D22 -0.07351 0.00286 0.00000 0.01110 0.01089 -0.06262 D23 2.10009 -0.00569 0.00000 -0.00504 -0.00468 2.09541 D24 -2.18444 -0.00461 0.00000 -0.00770 -0.00741 -2.19185 D25 2.06102 0.00657 0.00000 0.01209 0.01157 2.07259 D26 -2.04857 -0.00198 0.00000 -0.00406 -0.00400 -2.05257 D27 -0.04991 -0.00090 0.00000 -0.00672 -0.00673 -0.05664 D28 -2.19898 0.00755 0.00000 0.00953 0.00890 -2.19008 D29 -0.02538 -0.00101 0.00000 -0.00662 -0.00667 -0.03205 D30 1.97327 0.00007 0.00000 -0.00928 -0.00940 1.96388 D31 1.35979 -0.00951 0.00000 -0.04969 -0.04955 1.31024 D32 -1.79786 0.00080 0.00000 -0.02843 -0.02833 -1.82619 D33 -0.42460 -0.00309 0.00000 0.01687 0.01709 -0.40751 D34 2.70094 0.00722 0.00000 0.03813 0.03831 2.73924 D35 -2.85728 -0.01334 0.00000 -0.05585 -0.05609 -2.91337 D36 0.26825 -0.00303 0.00000 -0.03459 -0.03487 0.23338 D37 -1.24465 0.00596 0.00000 0.00103 0.00128 -1.24337 D38 3.06781 0.00512 0.00000 -0.00940 -0.00929 3.05853 D39 0.39205 0.00455 0.00000 0.06163 0.06134 0.45339 D40 1.91279 -0.00416 0.00000 -0.01991 -0.01969 1.89311 D41 -0.05793 -0.00501 0.00000 -0.03034 -0.03025 -0.08818 D42 -2.73369 -0.00558 0.00000 0.04069 0.04038 -2.69331 Item Value Threshold Converged? Maximum Force 0.070303 0.000450 NO RMS Force 0.015598 0.000300 NO Maximum Displacement 0.098884 0.001800 NO RMS Displacement 0.030169 0.001200 NO Predicted change in Energy= 1.221367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.566698 3.615314 1.276783 2 6 0 -4.967479 3.604090 -0.006410 3 6 0 -4.615120 2.406307 -0.672937 4 6 0 -2.897262 1.864680 0.836865 5 6 0 -2.900897 3.012847 1.707182 6 6 0 -3.957502 3.154114 2.686836 7 1 0 -6.631299 3.843442 1.395050 8 1 0 -4.652165 4.544182 -0.437947 9 1 0 -2.131958 3.765441 1.633231 10 1 0 -3.911583 3.983242 3.394234 11 1 0 -4.469392 2.265644 3.062273 12 1 0 -6.058324 2.708454 1.641742 13 1 0 -4.243036 2.481004 -1.694675 14 1 0 -5.092527 1.454092 -0.437751 15 1 0 -3.398830 0.930948 1.091635 16 1 0 -1.968852 1.706618 0.286231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416253 0.000000 3 C 2.483668 1.415309 0.000000 4 C 3.222443 2.832394 2.350297 0.000000 5 C 2.766714 2.748950 2.995233 1.440748 0.000000 6 C 2.188714 2.911375 3.504248 2.491815 1.447788 7 H 1.095173 2.188533 3.225974 4.262640 3.834477 8 H 2.153942 1.081398 2.151070 3.447400 3.164413 9 H 3.456448 3.279426 3.651266 2.198358 1.078486 10 H 2.712633 3.580929 4.418549 3.472361 2.193010 11 H 2.492723 3.384722 3.740698 2.754053 2.203352 12 H 1.094206 2.169911 2.744426 3.369287 3.172741 13 H 3.445040 2.153225 1.089942 2.932517 3.695515 14 H 2.799169 2.196402 1.090846 2.571462 3.440015 15 H 3.455395 3.288168 2.601877 1.090107 2.227362 16 H 4.191516 3.560590 2.900397 1.090929 2.143373 6 7 8 9 10 6 C 0.000000 7 H 3.048455 0.000000 8 H 3.489859 2.787093 0.000000 9 H 2.194633 4.506316 3.353753 0.000000 10 H 1.090859 3.378334 3.943188 2.513092 0.000000 11 H 1.091954 3.153240 4.180513 3.123324 1.836162 12 H 2.388365 1.295128 3.110031 4.066158 3.050379 13 H 4.442099 4.135993 2.450195 4.145043 5.316350 14 H 3.733818 3.381712 3.121310 4.289087 4.740816 15 H 2.792713 4.361599 4.118973 3.151609 3.857639 16 H 3.436987 5.247276 3.971948 2.465717 4.314731 11 12 13 14 15 11 H 0.000000 12 H 2.176854 0.000000 13 H 4.767198 3.805087 0.000000 14 H 3.646517 2.613519 1.831950 0.000000 15 H 2.609776 3.245775 3.298315 2.341220 0.000000 16 H 3.777780 4.423219 3.113772 3.216406 1.815262 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): 4.3656549 3.3930083 2.2263174 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 221.6063071571 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) = -231.490389536 A.U. after 14 cycles Convg = 0.7967D-08 -V/T = 2.0046 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 -0.034236727 -0.052936701 0.021999661 2 6 -0.011130396 -0.054275588 -0.033545067 3 6 -0.018448486 0.048364591 0.011999857 4 6 0.034001969 0.046309624 0.051240117 5 6 -0.014432134 -0.080322480 0.010928495 6 6 -0.002104902 0.020787090 -0.032033579 7 1 0.013184112 0.085522040 0.005432406 8 1 -0.002423167 -0.004736839 0.000723228 9 1 -0.009384915 0.000121627 -0.007839640 10 1 -0.000061936 -0.008937839 -0.009168970 11 1 0.008134803 0.011231982 -0.008444031 12 1 0.043812975 -0.045389537 -0.018714538 13 1 0.005299702 -0.001766453 0.012500486 14 1 0.007381595 0.013945442 0.004255096 15 1 -0.004039314 0.017699632 -0.002264560 16 1 -0.015553178 0.004383409 -0.007068960 ------------------------------------------------------------------- Cartesian Forces: Max 0.085522040 RMS 0.028577004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077552573 RMS 0.015567511 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 --- -0.01940 -0.00211 0.00619 0.01367 0.01438 Eigenvalues --- 0.01835 0.03301 0.03676 0.04270 0.05213 Eigenvalues --- 0.05376 0.05581 0.05947 0.06450 0.06661 Eigenvalues --- 0.07122 0.07353 0.07761 0.07983 0.08542 Eigenvalues --- 0.08905 0.10853 0.14583 0.15822 0.15977 Eigenvalues --- 0.16001 0.18193 0.21959 0.33160 0.34341 Eigenvalues --- 0.34347 0.34349 0.34437 0.34443 0.34531 Eigenvalues --- 0.34536 0.34540 0.35876 0.35882 0.35944 Eigenvalues --- 0.38398 0.418311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 A6 D3 D4 1 0.38223 -0.36726 0.32505 -0.25884 -0.25479 D10 D11 D12 D6 D5 1 0.24598 0.23947 0.23301 0.19101 0.18696 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04273 -0.04273 0.03362 -0.01940 2 R2 -0.38223 0.38223 -0.03320 -0.00211 3 R3 0.00294 -0.00294 0.01034 0.00619 4 R4 0.00302 -0.00302 -0.00017 0.01367 5 R5 -0.05848 0.05848 -0.00143 0.01438 6 R6 0.00552 -0.00552 -0.00509 0.01835 7 R7 0.36726 -0.36726 0.00083 0.03301 8 R8 -0.00310 0.00310 0.00731 0.03676 9 R9 -0.00323 0.00323 -0.00624 0.04270 10 R10 -0.06388 0.06388 -0.00489 0.05213 11 R11 -0.00364 0.00364 -0.00645 0.05376 12 R12 -0.00267 0.00267 -0.01059 0.05581 13 R13 0.05238 -0.05238 0.00286 0.05947 14 R14 -0.00578 0.00578 -0.00638 0.06450 15 R15 0.00257 -0.00257 0.00507 0.06661 16 R16 0.00251 -0.00251 0.01240 0.07122 17 A1 0.08188 -0.08188 -0.00334 0.07353 18 A2 -0.11269 0.11269 0.00536 0.07761 19 A3 0.04654 -0.04654 -0.00148 0.07983 20 A4 0.03552 -0.03552 -0.00304 0.08542 21 A5 0.11606 -0.11606 -0.01090 0.08905 22 A6 -0.32505 0.32505 0.00425 0.10853 23 A7 0.02577 -0.02577 -0.00274 0.14583 24 A8 -0.01833 0.01833 0.00073 0.15822 25 A9 -0.00688 0.00688 -0.00115 0.15977 26 A10 -0.07892 0.07892 -0.00158 0.16001 27 A11 0.02482 -0.02482 -0.00151 0.18193 28 A12 0.02271 -0.02271 0.00081 0.21959 29 A13 0.01333 -0.01333 -0.03313 0.33160 30 A14 -0.07132 0.07132 -0.00052 0.34341 31 A15 0.01941 -0.01941 -0.00780 0.34347 32 A16 -0.04018 0.04018 -0.00502 0.34349 33 A17 -0.09222 0.09222 -0.00365 0.34437 34 A18 0.00436 -0.00436 -0.00421 0.34443 35 A19 0.01353 -0.01353 -0.00078 0.34531 36 A20 0.03993 -0.03993 0.00018 0.34536 37 A21 0.02289 -0.02289 -0.00785 0.34540 38 A22 -0.01519 0.01519 0.00017 0.35876 39 A23 0.00512 -0.00512 -0.00281 0.35882 40 A24 0.01007 -0.01007 -0.00803 0.35944 41 A25 0.06736 -0.06736 -0.03493 0.38398 42 A26 -0.01747 0.01747 -0.02324 0.41831 43 A27 0.08034 -0.08034 0.000001000.00000 44 A28 -0.01553 0.01553 0.000001000.00000 45 A29 -0.03467 0.03467 0.000001000.00000 46 A30 -0.01785 0.01785 0.000001000.00000 47 D1 0.01428 -0.01428 0.000001000.00000 48 D2 0.01023 -0.01023 0.000001000.00000 49 D3 0.25884 -0.25884 0.000001000.00000 50 D4 0.25479 -0.25479 0.000001000.00000 51 D5 -0.18696 0.18696 0.000001000.00000 52 D6 -0.19101 0.19101 0.000001000.00000 53 D7 0.04212 -0.04212 0.000001000.00000 54 D8 0.04863 -0.04863 0.000001000.00000 55 D9 0.05509 -0.05509 0.000001000.00000 56 D10 -0.24598 0.24598 0.000001000.00000 57 D11 -0.23947 0.23947 0.000001000.00000 58 D12 -0.23301 0.23301 0.000001000.00000 59 D13 0.13159 -0.13159 0.000001000.00000 60 D14 0.13810 -0.13810 0.000001000.00000 61 D15 0.14455 -0.14455 0.000001000.00000 62 D16 0.02958 -0.02958 0.000001000.00000 63 D17 0.05500 -0.05500 0.000001000.00000 64 D18 -0.10188 0.10188 0.000001000.00000 65 D19 0.03275 -0.03275 0.000001000.00000 66 D20 0.05816 -0.05816 0.000001000.00000 67 D21 -0.09872 0.09872 0.000001000.00000 68 D22 0.01998 -0.01998 0.000001000.00000 69 D23 0.00427 -0.00427 0.000001000.00000 70 D24 -0.00641 0.00641 0.000001000.00000 71 D25 0.01174 -0.01174 0.000001000.00000 72 D26 -0.00397 0.00397 0.000001000.00000 73 D27 -0.01464 0.01464 0.000001000.00000 74 D28 0.00442 -0.00442 0.000001000.00000 75 D29 -0.01129 0.01129 0.000001000.00000 76 D30 -0.02196 0.02196 0.000001000.00000 77 D31 -0.07178 0.07178 0.000001000.00000 78 D32 -0.07198 0.07198 0.000001000.00000 79 D33 0.06453 -0.06453 0.000001000.00000 80 D34 0.06434 -0.06434 0.000001000.00000 81 D35 -0.07291 0.07291 0.000001000.00000 82 D36 -0.07310 0.07310 0.000001000.00000 83 D37 -0.02574 0.02574 0.000001000.00000 84 D38 -0.04299 0.04299 0.000001000.00000 85 D39 0.10105 -0.10105 0.000001000.00000 86 D40 -0.02556 0.02556 0.000001000.00000 87 D41 -0.04281 0.04281 0.000001000.00000 88 D42 0.10123 -0.10123 0.000001000.00000 RFO step: Lambda0=2.528747138D-02 Lambda=-4.33908732D-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)= 0.03156864 RMS(Int)= 0.00097066 Iteration 2 RMS(Cart)= 0.00099846 RMS(Int)= 0.00040948 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00040948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67633 -0.00743 0.00000 0.02321 0.02321 2.69954 R2 4.13607 -0.01842 0.00000 -0.20509 -0.20498 3.93109 R3 2.06958 0.00559 0.00000 0.00557 0.00557 2.07515 R4 2.06775 0.01169 0.00000 0.00928 0.00928 2.07703 R5 2.67455 -0.06554 0.00000 -0.04933 -0.04922 2.62533 R6 2.04355 -0.00511 0.00000 -0.00046 -0.00046 2.04309 R7 4.44142 0.01052 0.00000 0.16686 0.16676 4.60818 R8 2.05969 -0.01003 0.00000 -0.00431 -0.00431 2.05538 R9 2.06140 -0.01449 0.00000 -0.00599 -0.00599 2.05541 R10 2.72262 -0.07755 0.00000 -0.05898 -0.05912 2.66350 R11 2.06000 -0.01383 0.00000 -0.00617 -0.00617 2.05384 R12 2.06156 -0.01030 0.00000 -0.00481 -0.00481 2.05675 R13 2.73592 -0.03735 0.00000 0.01782 0.01787 2.75379 R14 2.03804 -0.00607 0.00000 -0.00315 -0.00315 2.03489 R15 2.06143 -0.01274 0.00000 -0.00410 -0.00410 2.05733 R16 2.06349 -0.01586 0.00000 -0.00502 -0.00502 2.05848 A1 1.84519 -0.00021 0.00000 0.03681 0.03698 1.88217 A2 2.10689 0.00479 0.00000 -0.02637 -0.02660 2.08029 A3 2.07800 -0.01939 0.00000 -0.03339 -0.03470 2.04330 A4 2.33094 -0.00492 0.00000 -0.01088 -0.01111 2.31982 A5 1.51158 -0.01064 0.00000 0.03750 0.03844 1.55002 A6 1.26596 0.03580 0.00000 -0.00005 0.00002 1.26598 A7 2.13974 0.00041 0.00000 0.00561 0.00575 2.14549 A8 2.06922 0.00042 0.00000 -0.00511 -0.00527 2.06395 A9 2.06598 -0.00182 0.00000 -0.00251 -0.00262 2.06336 A10 1.64534 0.00301 0.00000 -0.03208 -0.03203 1.61331 A11 2.05835 0.00222 0.00000 0.01552 0.01487 2.07322 A12 2.12734 -0.00282 0.00000 0.00511 0.00391 2.13126 A13 1.94815 -0.00373 0.00000 -0.00241 -0.00210 1.94605 A14 1.55101 -0.00654 0.00000 -0.03075 -0.03078 1.52024 A15 1.99472 0.00359 0.00000 0.01053 0.00996 2.00468 A16 1.77476 0.00179 0.00000 -0.02060 -0.02086 1.75390 A17 1.58202 -0.00693 0.00000 -0.03978 -0.03970 1.54232 A18 1.90835 -0.00769 0.00000 -0.01228 -0.01195 1.89640 A19 2.14155 -0.00520 0.00000 0.00578 0.00443 2.14598 A20 2.00701 0.00770 0.00000 0.02181 0.02139 2.02840 A21 1.96646 0.00426 0.00000 0.01548 0.01451 1.98097 A22 2.08099 0.00535 0.00000 0.00516 0.00478 2.08577 A23 2.10935 -0.00444 0.00000 -0.00369 -0.00372 2.10563 A24 2.09283 -0.00095 0.00000 -0.00160 -0.00163 2.09120 A25 1.69230 0.01058 0.00000 0.04131 0.04147 1.73377 A26 1.86352 -0.00409 0.00000 -0.00694 -0.00678 1.85675 A27 1.61911 -0.00399 0.00000 0.02377 0.02400 1.64311 A28 2.07400 -0.00137 0.00000 -0.01012 -0.01061 2.06339 A29 2.08907 -0.00289 0.00000 -0.01522 -0.01637 2.07270 A30 1.99896 0.00264 0.00000 -0.00531 -0.00572 1.99324 D1 1.31656 -0.01059 0.00000 0.01951 0.01934 1.33590 D2 -1.68502 -0.00207 0.00000 0.03675 0.03659 -1.64843 D3 -1.84193 -0.02860 0.00000 -0.00328 -0.00352 -1.84545 D4 1.43968 -0.02008 0.00000 0.01396 0.01373 1.45341 D5 -0.34043 0.00862 0.00000 -0.03555 -0.03492 -0.37535 D6 2.94118 0.01713 0.00000 -0.01831 -0.01768 2.92350 D7 -0.00515 -0.00093 0.00000 -0.01476 -0.01486 -0.02001 D8 2.14109 0.00081 0.00000 -0.01014 -0.01046 2.13063 D9 -2.10596 0.00134 0.00000 -0.00862 -0.00930 -2.11526 D10 -3.12669 0.02029 0.00000 0.01237 0.01249 -3.11420 D11 -0.98046 0.02202 0.00000 0.01700 0.01689 -0.96356 D12 1.05568 0.02255 0.00000 0.01852 0.01805 1.07373 D13 2.07637 -0.02424 0.00000 -0.03542 -0.03456 2.04181 D14 -2.06058 -0.02251 0.00000 -0.03079 -0.03016 -2.09074 D15 -0.02444 -0.02198 0.00000 -0.02927 -0.02900 -0.05344 D16 -1.19149 0.00899 0.00000 0.02230 0.02247 -1.16902 D17 3.04536 0.01071 0.00000 0.03998 0.04025 3.08560 D18 0.40241 0.00290 0.00000 -0.03359 -0.03366 0.36875 D19 1.81034 0.00066 0.00000 0.00489 0.00502 1.81536 D20 -0.23600 0.00238 0.00000 0.02257 0.02280 -0.21320 D21 -2.87895 -0.00543 0.00000 -0.05100 -0.05111 -2.93006 D22 -0.06262 0.00280 0.00000 -0.00027 -0.00009 -0.06271 D23 2.09541 -0.00407 0.00000 -0.00760 -0.00713 2.08828 D24 -2.19185 -0.00352 0.00000 -0.00861 -0.00823 -2.20008 D25 2.07259 0.00559 0.00000 -0.00014 -0.00024 2.07235 D26 -2.05257 -0.00128 0.00000 -0.00747 -0.00728 -2.05985 D27 -0.05664 -0.00073 0.00000 -0.00849 -0.00838 -0.06502 D28 -2.19008 0.00605 0.00000 -0.00232 -0.00271 -2.19280 D29 -0.03205 -0.00081 0.00000 -0.00965 -0.00975 -0.04181 D30 1.96388 -0.00026 0.00000 -0.01067 -0.01085 1.95302 D31 1.31024 -0.00905 0.00000 -0.04068 -0.04066 1.26958 D32 -1.82619 -0.00001 0.00000 -0.00906 -0.00902 -1.83521 D33 -0.40751 -0.00018 0.00000 0.02036 0.02065 -0.38686 D34 2.73924 0.00885 0.00000 0.05198 0.05228 2.79153 D35 -2.91337 -0.01345 0.00000 -0.05809 -0.05840 -2.97177 D36 0.23338 -0.00442 0.00000 -0.02647 -0.02676 0.20663 D37 -1.24337 0.00443 0.00000 0.01120 0.01145 -1.23192 D38 3.05853 0.00294 0.00000 -0.00369 -0.00346 3.05506 D39 0.45339 0.00545 0.00000 0.06037 0.06012 0.51351 D40 1.89311 -0.00452 0.00000 -0.02012 -0.01993 1.87318 D41 -0.08818 -0.00601 0.00000 -0.03501 -0.03484 -0.12302 D42 -2.69331 -0.00350 0.00000 0.02905 0.02874 -2.66457 Item Value Threshold Converged? Maximum Force 0.077553 0.000450 NO RMS Force 0.015568 0.000300 NO Maximum Displacement 0.095603 0.001800 NO RMS Displacement 0.032119 0.001200 NO Predicted change in Energy=-2.371202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524557 3.593229 1.306512 2 6 0 -4.965378 3.592907 -0.008033 3 6 0 -4.650607 2.426833 -0.694508 4 6 0 -2.868559 1.862488 0.871476 5 6 0 -2.894889 2.995534 1.709392 6 6 0 -3.994575 3.167163 2.650027 7 1 0 -6.587436 3.836730 1.436361 8 1 0 -4.643268 4.535894 -0.427457 9 1 0 -2.129740 3.749734 1.636815 10 1 0 -3.952736 4.005254 3.343643 11 1 0 -4.485452 2.280697 3.049762 12 1 0 -6.035499 2.676492 1.632995 13 1 0 -4.276817 2.503345 -1.713051 14 1 0 -5.099792 1.468694 -0.443043 15 1 0 -3.403440 0.944691 1.101221 16 1 0 -1.950182 1.700734 0.310231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428534 0.000000 3 C 2.475550 1.389265 0.000000 4 C 3.199850 2.857365 2.438542 0.000000 5 C 2.726665 2.755599 3.030627 1.409464 0.000000 6 C 2.080242 2.861642 3.487747 2.476557 1.457244 7 H 1.098120 2.185589 3.206201 4.248150 3.796980 8 H 2.161467 1.081156 2.125914 3.461780 3.161592 9 H 3.414436 3.281914 3.679660 2.166401 1.076818 10 H 2.605818 3.525508 4.391481 3.446520 2.193024 11 H 2.416898 3.361894 3.750759 2.744844 2.199425 12 H 1.099117 2.162856 2.719840 3.357383 3.157697 13 H 3.444193 2.137370 1.087659 3.012253 3.723586 14 H 2.784783 2.172459 1.087674 2.619434 3.438868 15 H 3.399416 3.268507 2.641366 1.086845 2.198739 16 H 4.165365 3.573936 2.971366 1.088383 2.127588 6 7 8 9 10 6 C 0.000000 7 H 2.940108 0.000000 8 H 3.430034 2.782524 0.000000 9 H 2.200817 4.463049 3.346205 0.000000 10 H 1.088692 3.256957 3.870350 2.510352 0.000000 11 H 1.089298 3.072888 4.147514 3.115102 1.828729 12 H 2.332484 1.299790 3.105020 4.050532 3.004966 13 H 4.422303 4.127430 2.432755 4.169536 5.284971 14 H 3.697753 3.369398 3.101028 4.283708 4.699879 15 H 2.772656 4.314400 4.095213 3.126889 3.833697 16 H 3.435783 5.228267 3.979326 2.447543 4.303793 11 12 13 14 15 11 H 0.000000 12 H 2.136943 0.000000 13 H 4.772577 3.784042 0.000000 14 H 3.638193 2.577646 1.833225 0.000000 15 H 2.598552 3.195255 3.333514 2.353070 0.000000 16 H 3.777431 4.403592 3.186077 3.246738 1.819127 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): 4.4234194 3.4078334 2.2410542 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 222.6627766826 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) = -231.513431927 A.U. after 13 cycles Convg = 0.8885D-08 -V/T = 2.0041 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 -0.027493029 -0.059452578 0.039478808 2 6 -0.001624317 -0.048951111 -0.040241342 3 6 -0.030146507 0.048751676 0.003760922 4 6 0.040776444 0.040795503 0.059192844 5 6 -0.005955739 -0.075783967 -0.004169889 6 6 -0.028901021 0.029795500 -0.032681065 7 1 0.016051952 0.081516786 0.008149250 8 1 -0.001830762 -0.003960248 0.001446649 9 1 -0.007654757 0.000778503 -0.006255899 10 1 0.001861206 -0.008969143 -0.006239096 11 1 0.010054667 0.008618504 -0.004867826 12 1 0.040598078 -0.041805738 -0.021530728 13 1 0.004902886 -0.001916303 0.010869119 14 1 0.008716341 0.010782129 0.004449361 15 1 -0.005289773 0.015833616 -0.004439840 16 1 -0.014065671 0.003966869 -0.006921268 ------------------------------------------------------------------- Cartesian Forces: Max 0.081516786 RMS 0.029144961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072598755 RMS 0.014680436 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 --- -0.01624 0.00608 0.00670 0.01377 0.01422 Eigenvalues --- 0.01833 0.03197 0.03601 0.04286 0.05175 Eigenvalues --- 0.05398 0.05661 0.05819 0.06436 0.06700 Eigenvalues --- 0.07268 0.07454 0.07883 0.08090 0.08672 Eigenvalues --- 0.09186 0.10732 0.14690 0.15782 0.15984 Eigenvalues --- 0.16231 0.18383 0.21900 0.33359 0.34341 Eigenvalues --- 0.34343 0.34374 0.34438 0.34444 0.34536 Eigenvalues --- 0.34537 0.34567 0.35877 0.35882 0.36037 Eigenvalues --- 0.38712 0.419151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.49794 -0.28700 -0.25569 -0.24772 -0.24647 D2 D13 D14 D1 A6 1 -0.20061 0.17383 0.17258 -0.17254 -0.17063 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04176 -0.04176 0.01954 0.00670 2 R2 -0.38212 0.38212 0.00682 0.00608 3 R3 0.00312 -0.00312 -0.03870 -0.01624 4 R4 0.00334 -0.00334 0.00034 0.01377 5 R5 -0.05892 0.05892 -0.00192 0.01422 6 R6 0.00538 -0.00538 -0.00380 0.01833 7 R7 0.36578 -0.36578 -0.00364 0.03197 8 R8 -0.00316 0.00316 0.00525 0.03601 9 R9 -0.00334 0.00334 -0.00751 0.04286 10 R10 -0.06482 0.06482 -0.00646 0.05175 11 R11 -0.00375 0.00375 0.00351 0.05398 12 R12 -0.00277 0.00277 0.00961 0.05661 13 R13 0.05320 -0.05320 0.00061 0.05819 14 R14 -0.00574 0.00574 -0.00503 0.06436 15 R15 0.00239 -0.00239 0.00434 0.06700 16 R16 0.00231 -0.00231 0.00970 0.07268 17 A1 0.08560 -0.08560 -0.00682 0.07454 18 A2 -0.10775 0.10775 0.00703 0.07883 19 A3 0.04751 -0.04751 0.00477 0.08090 20 A4 0.03269 -0.03269 0.00113 0.08672 21 A5 0.11873 -0.11873 -0.01025 0.09186 22 A6 -0.33893 0.33893 -0.00513 0.10732 23 A7 0.02479 -0.02479 -0.00221 0.14690 24 A8 -0.01809 0.01809 0.00053 0.15782 25 A9 -0.00600 0.00600 0.00069 0.15984 26 A10 -0.07797 0.07797 -0.00137 0.16231 27 A11 0.02190 -0.02190 -0.00037 0.18383 28 A12 0.01692 -0.01692 0.00119 0.21900 29 A13 0.01526 -0.01526 -0.03135 0.33359 30 A14 -0.07149 0.07149 -0.00023 0.34341 31 A15 0.01729 -0.01729 -0.00815 0.34343 32 A16 -0.04045 0.04045 0.00033 0.34374 33 A17 -0.09383 0.09383 -0.00242 0.34438 34 A18 0.00482 -0.00482 -0.00401 0.34444 35 A19 0.00809 -0.00809 -0.00067 0.34536 36 A20 0.03886 -0.03886 -0.00634 0.34537 37 A21 0.02049 -0.02049 -0.00019 0.34567 38 A22 -0.01427 0.01427 -0.00090 0.35877 39 A23 0.00483 -0.00483 -0.00248 0.35882 40 A24 0.00939 -0.00939 -0.00303 0.36037 41 A25 0.06606 -0.06606 -0.03068 0.38712 42 A26 -0.01432 0.01432 -0.01924 0.41915 43 A27 0.08137 -0.08137 0.000001000.00000 44 A28 -0.01816 0.01816 0.000001000.00000 45 A29 -0.03890 0.03890 0.000001000.00000 46 A30 -0.02031 0.02031 0.000001000.00000 47 D1 0.01275 -0.01275 0.000001000.00000 48 D2 0.00819 -0.00819 0.000001000.00000 49 D3 0.24743 -0.24743 0.000001000.00000 50 D4 0.24286 -0.24286 0.000001000.00000 51 D5 -0.19564 0.19564 0.000001000.00000 52 D6 -0.20021 0.20021 0.000001000.00000 53 D7 0.04115 -0.04115 0.000001000.00000 54 D8 0.04570 -0.04570 0.000001000.00000 55 D9 0.05050 -0.05050 0.000001000.00000 56 D10 -0.23439 0.23439 0.000001000.00000 57 D11 -0.22984 0.22984 0.000001000.00000 58 D12 -0.22504 0.22504 0.000001000.00000 59 D13 0.14629 -0.14629 0.000001000.00000 60 D14 0.15084 -0.15084 0.000001000.00000 61 D15 0.15564 -0.15564 0.000001000.00000 62 D16 0.03158 -0.03158 0.000001000.00000 63 D17 0.05593 -0.05593 0.000001000.00000 64 D18 -0.10131 0.10131 0.000001000.00000 65 D19 0.03512 -0.03512 0.000001000.00000 66 D20 0.05947 -0.05947 0.000001000.00000 67 D21 -0.09778 0.09778 0.000001000.00000 68 D22 0.02064 -0.02064 0.000001000.00000 69 D23 0.00635 -0.00635 0.000001000.00000 70 D24 -0.00485 0.00485 0.000001000.00000 71 D25 0.01120 -0.01120 0.000001000.00000 72 D26 -0.00310 0.00310 0.000001000.00000 73 D27 -0.01430 0.01430 0.000001000.00000 74 D28 0.00245 -0.00245 0.000001000.00000 75 D29 -0.01185 0.01185 0.000001000.00000 76 D30 -0.02305 0.02305 0.000001000.00000 77 D31 -0.07171 0.07171 0.000001000.00000 78 D32 -0.07035 0.07035 0.000001000.00000 79 D33 0.06739 -0.06739 0.000001000.00000 80 D34 0.06875 -0.06875 0.000001000.00000 81 D35 -0.07424 0.07424 0.000001000.00000 82 D36 -0.07288 0.07288 0.000001000.00000 83 D37 -0.02452 0.02452 0.000001000.00000 84 D38 -0.04333 0.04333 0.000001000.00000 85 D39 0.09921 -0.09921 0.000001000.00000 86 D40 -0.02596 0.02596 0.000001000.00000 87 D41 -0.04477 0.04477 0.000001000.00000 88 D42 0.09777 -0.09777 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 2.69954 0.00379 0.00000 0.00000 0.00000 2.69954 R2 3.93109 -0.03345 0.00000 0.00000 0.00000 3.93109 R3 2.07515 0.00350 0.00000 0.00000 0.00000 2.07515 R4 2.07703 0.00960 0.00000 0.00000 0.00000 2.07703 R5 2.62533 -0.06133 0.00000 0.00000 0.00000 2.62533 R6 2.04309 -0.00456 0.00000 0.00000 0.00000 2.04309 R7 4.60818 0.01950 0.00000 0.00000 0.00000 4.60818 R8 2.05538 -0.00863 0.00000 0.00000 0.00000 2.05538 R9 2.05541 -0.01207 0.00000 0.00000 0.00000 2.05541 R10 2.66350 -0.07260 0.00000 0.00000 0.00000 2.66350 R11 2.05384 -0.01171 0.00000 0.00000 0.00000 2.05384 R12 2.05675 -0.00889 0.00000 0.00000 0.00000 2.05675 R13 2.75379 -0.01915 0.00000 0.00000 0.00000 2.75379 R14 2.03489 -0.00447 0.00000 0.00000 0.00000 2.03489 R15 2.05733 -0.01081 0.00000 0.00000 0.00000 2.05733 R16 2.05848 -0.01333 0.00000 0.00000 0.00000 2.05848 A1 1.88217 0.00374 0.00000 0.00000 0.00000 1.88217 A2 2.08029 0.00564 0.00000 0.00000 0.00000 2.08029 A3 2.04330 -0.01846 0.00000 0.00000 0.00000 2.04330 A4 2.31982 -0.01026 0.00000 0.00000 0.00000 2.31982 A5 1.55002 -0.00762 0.00000 0.00000 0.00000 1.55002 A6 1.26598 0.03321 0.00000 0.00000 0.00000 1.26598 A7 2.14549 0.00025 0.00000 0.00000 0.00000 2.14549 A8 2.06395 -0.00029 0.00000 0.00000 0.00000 2.06395 A9 2.06336 -0.00084 0.00000 0.00000 0.00000 2.06336 A10 1.61331 -0.00123 0.00000 0.00000 0.00000 1.61331 A11 2.07322 0.00244 0.00000 0.00000 0.00000 2.07322 A12 2.13126 -0.00160 0.00000 0.00000 0.00000 2.13126 A13 1.94605 -0.00152 0.00000 0.00000 0.00000 1.94605 A14 1.52024 -0.00631 0.00000 0.00000 0.00000 1.52024 A15 2.00468 0.00261 0.00000 0.00000 0.00000 2.00468 A16 1.75390 -0.00080 0.00000 0.00000 0.00000 1.75390 A17 1.54232 -0.00741 0.00000 0.00000 0.00000 1.54232 A18 1.89640 -0.00617 0.00000 0.00000 0.00000 1.89640 A19 2.14598 -0.00380 0.00000 0.00000 0.00000 2.14598 A20 2.02840 0.00736 0.00000 0.00000 0.00000 2.02840 A21 1.98097 0.00333 0.00000 0.00000 0.00000 1.98097 A22 2.08577 0.00549 0.00000 0.00000 0.00000 2.08577 A23 2.10563 -0.00340 0.00000 0.00000 0.00000 2.10563 A24 2.09120 -0.00232 0.00000 0.00000 0.00000 2.09120 A25 1.73377 0.00898 0.00000 0.00000 0.00000 1.73377 A26 1.85675 -0.00230 0.00000 0.00000 0.00000 1.85675 A27 1.64311 -0.00025 0.00000 0.00000 0.00000 1.64311 A28 2.06339 -0.00165 0.00000 0.00000 0.00000 2.06339 A29 2.07270 -0.00399 0.00000 0.00000 0.00000 2.07270 A30 1.99324 0.00167 0.00000 0.00000 0.00000 1.99324 D1 1.33590 -0.00582 0.00000 0.00000 0.00000 1.33590 D2 -1.64843 0.00091 0.00000 0.00000 0.00000 -1.64843 D3 -1.84545 -0.02562 0.00000 0.00000 0.00000 -1.84545 D4 1.45341 -0.01889 0.00000 0.00000 0.00000 1.45341 D5 -0.37535 0.00850 0.00000 0.00000 0.00000 -0.37535 D6 2.92350 0.01523 0.00000 0.00000 0.00000 2.92350 D7 -0.02001 -0.00216 0.00000 0.00000 0.00000 -0.02001 D8 2.13063 -0.00076 0.00000 0.00000 0.00000 2.13063 D9 -2.11526 0.00040 0.00000 0.00000 0.00000 -2.11526 D10 -3.11420 0.02086 0.00000 0.00000 0.00000 -3.11420 D11 -0.96356 0.02225 0.00000 0.00000 0.00000 -0.96356 D12 1.07373 0.02341 0.00000 0.00000 0.00000 1.07373 D13 2.04181 -0.02389 0.00000 0.00000 0.00000 2.04181 D14 -2.09074 -0.02249 0.00000 0.00000 0.00000 -2.09074 D15 -0.05344 -0.02133 0.00000 0.00000 0.00000 -0.05344 D16 -1.16902 0.00829 0.00000 0.00000 0.00000 -1.16902 D17 3.08560 0.01009 0.00000 0.00000 0.00000 3.08560 D18 0.36875 0.00003 0.00000 0.00000 0.00000 0.36875 D19 1.81536 0.00160 0.00000 0.00000 0.00000 1.81536 D20 -0.21320 0.00341 0.00000 0.00000 0.00000 -0.21320 D21 -2.93006 -0.00666 0.00000 0.00000 0.00000 -2.93006 D22 -0.06271 0.00292 0.00000 0.00000 0.00000 -0.06271 D23 2.08828 -0.00253 0.00000 0.00000 0.00000 2.08828 D24 -2.20008 -0.00239 0.00000 0.00000 0.00000 -2.20008 D25 2.07235 0.00458 0.00000 0.00000 0.00000 2.07235 D26 -2.05985 -0.00087 0.00000 0.00000 0.00000 -2.05985 D27 -0.06502 -0.00073 0.00000 0.00000 0.00000 -0.06502 D28 -2.19280 0.00460 0.00000 0.00000 0.00000 -2.19280 D29 -0.04181 -0.00085 0.00000 0.00000 0.00000 -0.04181 D30 1.95302 -0.00071 0.00000 0.00000 0.00000 1.95302 D31 1.26958 -0.00803 0.00000 0.00000 0.00000 1.26958 D32 -1.83521 -0.00072 0.00000 0.00000 0.00000 -1.83521 D33 -0.38686 0.00244 0.00000 0.00000 0.00000 -0.38686 D34 2.79153 0.00975 0.00000 0.00000 0.00000 2.79153 D35 -2.97177 -0.01260 0.00000 0.00000 0.00000 -2.97177 D36 0.20663 -0.00529 0.00000 0.00000 0.00000 0.20663 D37 -1.23192 0.00289 0.00000 0.00000 0.00000 -1.23192 D38 3.05506 0.00041 0.00000 0.00000 0.00000 3.05506 D39 0.51351 0.00681 0.00000 0.00000 0.00000 0.51351 D40 1.87318 -0.00439 0.00000 0.00000 0.00000 1.87318 D41 -0.12302 -0.00686 0.00000 0.00000 0.00000 -0.12302 D42 -2.66457 -0.00047 0.00000 0.00000 0.00000 -2.66457 Item Value Threshold Converged? Maximum Force 0.072599 0.000450 NO RMS Force 0.014680 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) 1.4285 1.3335 1.5042 -DE/DX = 0.0038 ! ! R2 R(1,6) 2.0802 3.0251 1.5481 -DE/DX = -0.0335 ! ! R3 R(1,7) 1.0981 1.0885 1.0997 -DE/DX = 0.0035 ! ! R4 R(1,12) 1.0991 1.0868 1.098 -DE/DX = 0.0096 ! ! R5 R(2,3) 1.3893 1.54 1.3335 -DE/DX = -0.0613 ! ! R6 R(2,8) 1.0812 1.07 1.0919 -DE/DX = -0.0046 ! ! R7 R(3,4) 2.4385 1.5481 2.9687 -DE/DX = 0.0195 ! ! R8 R(3,13) 1.0877 1.098 1.0868 -DE/DX = -0.0086 ! ! R9 R(3,14) 1.0877 1.0997 1.0885 -DE/DX = -0.0121 ! ! R10 R(4,5) 1.4095 1.5943 1.3335 -DE/DX = -0.0726 ! ! R11 R(4,15) 1.0868 1.0997 1.0868 -DE/DX = -0.0117 ! ! R12 R(4,16) 1.0884 1.098 1.0885 -DE/DX = -0.0089 ! ! R13 R(5,6) 1.4572 1.3335 1.54 -DE/DX = -0.0192 ! ! R14 R(5,9) 1.0768 1.0919 1.07 -DE/DX = -0.0045 ! ! R15 R(6,10) 1.0887 1.0868 1.098 -DE/DX = -0.0108 ! ! R16 R(6,11) 1.0893 1.0885 1.0997 -DE/DX = -0.0133 ! ! A1 A(2,1,6) 107.8406 86.2448 112.672 -DE/DX = 0.0037 ! ! A2 A(2,1,7) 119.1918 121.6516 109.7813 -DE/DX = 0.0056 ! ! A3 A(2,1,12) 117.0724 121.8702 109.7421 -DE/DX = -0.0185 ! ! A4 A(6,1,7) 132.9162 110.303 108.1899 -DE/DX = -0.0103 ! ! A5 A(6,1,12) 88.8098 73.6732 109.6058 -DE/DX = -0.0076 ! ! A6 A(7,1,12) 72.535 116.4777 106.6601 -DE/DX = 0.0332 ! ! A7 A(1,2,3) 122.9276 118.9817 125.2868 -DE/DX = 0.0003 ! ! A8 A(1,2,8) 118.2558 121.5497 115.7269 -DE/DX = -0.0003 ! ! A9 A(3,2,8) 118.2217 119.2845 118.9817 -DE/DX = -0.0008 ! ! A10 A(2,3,4) 92.4361 112.672 80.6954 -DE/DX = -0.0012 ! ! A11 A(2,3,13) 118.7867 109.7421 121.8702 -DE/DX = 0.0024 ! ! A12 A(2,3,14) 122.1119 109.7813 121.6516 -DE/DX = -0.0016 ! ! A13 A(4,3,13) 111.5004 109.6058 113.4871 -DE/DX = -0.0015 ! ! A14 A(4,3,14) 87.1032 108.1899 76.5353 -DE/DX = -0.0063 ! ! A15 A(13,3,14) 114.8597 106.6601 116.4777 -DE/DX = 0.0026 ! ! A16 A(3,4,5) 100.4909 111.06 88.6182 -DE/DX = -0.0008 ! ! A17 A(3,4,15) 88.3686 108.1899 69.3911 -DE/DX = -0.0074 ! ! A18 A(3,4,16) 108.6555 109.6058 111.9938 -DE/DX = -0.0062 ! ! A19 A(5,4,15) 122.9554 116.3444 121.8702 -DE/DX = -0.0038 ! ! A20 A(5,4,16) 116.2186 104.7214 121.6516 -DE/DX = 0.0074 ! ! A21 A(15,4,16) 113.5014 106.6601 116.4777 -DE/DX = 0.0033 ! ! A22 A(4,5,6) 119.506 119.9213 118.9817 -DE/DX = 0.0055 ! ! A23 A(4,5,9) 120.6435 121.0963 120.5092 -DE/DX = -0.0034 ! ! A24 A(6,5,9) 119.817 118.9817 120.5092 -DE/DX = -0.0023 ! ! A25 A(1,6,5) 99.3379 80.6511 112.672 -DE/DX = 0.009 ! ! A26 A(1,6,10) 106.3838 113.4341 109.6058 -DE/DX = -0.0023 ! ! A27 A(1,6,11) 94.143 76.6327 108.1899 -DE/DX = -0.0003 ! ! A28 A(5,6,10) 118.2235 121.8702 109.7421 -DE/DX = -0.0016 ! ! A29 A(5,6,11) 118.7567 121.6516 109.7813 -DE/DX = -0.004 ! ! A30 A(10,6,11) 114.2043 116.4777 106.6601 -DE/DX = 0.0017 ! ! D1 D(6,1,2,3) 76.5416 68.512 86.3 -DE/DX = -0.0058 ! ! D2 D(6,1,2,8) -94.448 -106.5205 -94.4963 -DE/DX = 0.0009 ! ! D3 D(7,1,2,3) -105.7363 -179.8937 -34.3482 -DE/DX = -0.0256 ! ! D4 D(7,1,2,8) 83.2741 5.0739 144.8556 -DE/DX = -0.0189 ! ! D5 D(12,1,2,3) -21.506 0.3841 -151.2698 -DE/DX = 0.0085 ! ! D6 D(12,1,2,8) 167.5044 -174.6483 27.934 -DE/DX = 0.0152 ! ! D7 D(2,1,6,5) -1.1463 -2.5053 0.0 -DE/DX = -0.0022 ! ! D8 D(2,1,6,10) 122.0763 118.2818 122.5068 -DE/DX = -0.0008 ! ! D9 D(2,1,6,11) -121.1953 -128.3611 -121.5557 -DE/DX = 0.0004 ! ! D10 D(7,1,6,5) -178.4307 -124.9466 121.5557 -DE/DX = 0.0209 ! ! D11 D(7,1,6,10) -55.208 -4.1596 -115.9374 -DE/DX = 0.0223 ! ! D12 D(7,1,6,11) 61.5203 109.1976 0.0 -DE/DX = 0.0234 ! ! D13 D(12,1,6,5) 116.9869 122.2863 -122.5068 -DE/DX = -0.0239 ! ! D14 D(12,1,6,10) -119.7904 -116.9266 0.0 -DE/DX = -0.0225 ! ! D15 D(12,1,6,11) -3.0621 -3.5695 115.9374 -DE/DX = -0.0213 ! ! D16 D(1,2,3,4) -66.9801 -77.42 -68.4929 -DE/DX = 0.0083 ! ! D17 D(1,2,3,13) 176.7921 160.1498 179.5641 -DE/DX = 0.0101 ! ! D18 D(1,2,3,14) 21.1277 43.2282 -0.7137 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 104.0125 97.7267 112.3271 -DE/DX = 0.0016 ! ! D20 D(8,2,3,13) -12.2154 -24.7035 0.3841 -DE/DX = 0.0034 ! ! D21 D(8,2,3,14) -167.8798 -141.6251 -179.8937 -DE/DX = -0.0067 ! ! D22 D(2,3,4,5) -3.5931 -7.2786 -2.6805 -DE/DX = 0.0029 ! ! D23 D(2,3,4,15) 119.6495 121.5557 122.3023 -DE/DX = -0.0025 ! ! D24 D(2,3,4,16) -126.0552 -122.5068 -126.485 -DE/DX = -0.0024 ! ! D25 D(13,3,4,5) 118.7367 115.2283 118.1281 -DE/DX = 0.0046 ! ! D26 D(13,3,4,15) -118.0207 -115.9374 -116.889 -DE/DX = -0.0009 ! ! D27 D(13,3,4,16) -3.7254 0.0 -5.6764 -DE/DX = -0.0007 ! ! D28 D(14,3,4,5) -125.638 -128.8343 -128.5546 -DE/DX = 0.0046 ! ! D29 D(14,3,4,15) -2.3954 0.0 -3.5717 -DE/DX = -0.0008 ! ! D30 D(14,3,4,16) 111.8999 115.9374 107.6409 -DE/DX = -0.0007 ! ! D31 D(3,4,5,6) 72.7416 92.331 64.9427 -DE/DX = -0.008 ! ! D32 D(3,4,5,9) -105.1499 -87.9902 -115.0573 -DE/DX = -0.0007 ! ! D33 D(15,4,5,6) -22.1657 -31.9993 0.3841 -DE/DX = 0.0024 ! ! D34 D(15,4,5,9) 159.9428 147.6796 -179.6159 -DE/DX = 0.0097 ! ! D35 D(16,4,5,6) -170.2697 -149.4437 -179.8937 -DE/DX = -0.0126 ! ! D36 D(16,4,5,9) 11.8389 30.2351 0.1063 -DE/DX = -0.0053 ! ! D37 D(4,5,6,1) -70.584 -68.0766 -77.42 -DE/DX = 0.0029 ! ! D38 D(4,5,6,10) 175.0423 -179.9303 160.1498 -DE/DX = 0.0004 ! ! D39 D(4,5,6,11) 29.4222 -0.2081 43.2282 -DE/DX = 0.0068 ! ! D40 D(9,5,6,1) 107.3251 112.2378 102.58 -DE/DX = -0.0044 ! ! D41 D(9,5,6,10) -7.0485 0.3841 -19.8502 -DE/DX = -0.0069 ! ! D42 D(9,5,6,11) -152.6687 -179.8937 -136.7718 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524557 3.593229 1.306512 2 6 0 -4.965378 3.592907 -0.008033 3 6 0 -4.650607 2.426833 -0.694508 4 6 0 -2.868559 1.862488 0.871476 5 6 0 -2.894889 2.995534 1.709392 6 6 0 -3.994575 3.167163 2.650027 7 1 0 -6.587436 3.836730 1.436361 8 1 0 -4.643268 4.535894 -0.427457 9 1 0 -2.129740 3.749734 1.636815 10 1 0 -3.952736 4.005254 3.343643 11 1 0 -4.485452 2.280697 3.049762 12 1 0 -6.035499 2.676492 1.632995 13 1 0 -4.276817 2.503345 -1.713051 14 1 0 -5.099792 1.468694 -0.443043 15 1 0 -3.403440 0.944691 1.101221 16 1 0 -1.950182 1.700734 0.310231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428534 0.000000 3 C 2.475550 1.389265 0.000000 4 C 3.199850 2.857365 2.438542 0.000000 5 C 2.726665 2.755599 3.030627 1.409464 0.000000 6 C 2.080242 2.861642 3.487747 2.476557 1.457244 7 H 1.098120 2.185589 3.206201 4.248150 3.796980 8 H 2.161467 1.081156 2.125914 3.461780 3.161592 9 H 3.414436 3.281914 3.679660 2.166401 1.076818 10 H 2.605818 3.525508 4.391481 3.446520 2.193024 11 H 2.416898 3.361894 3.750759 2.744844 2.199425 12 H 1.099117 2.162856 2.719840 3.357383 3.157697 13 H 3.444193 2.137370 1.087659 3.012253 3.723586 14 H 2.784783 2.172459 1.087674 2.619434 3.438868 15 H 3.399416 3.268507 2.641366 1.086845 2.198739 16 H 4.165365 3.573936 2.971366 1.088383 2.127588 6 7 8 9 10 6 C 0.000000 7 H 2.940108 0.000000 8 H 3.430034 2.782524 0.000000 9 H 2.200817 4.463049 3.346205 0.000000 10 H 1.088692 3.256957 3.870350 2.510352 0.000000 11 H 1.089298 3.072888 4.147514 3.115102 1.828729 12 H 2.332484 1.299790 3.105020 4.050532 3.004966 13 H 4.422303 4.127430 2.432755 4.169536 5.284971 14 H 3.697753 3.369398 3.101028 4.283708 4.699879 15 H 2.772656 4.314400 4.095213 3.126889 3.833697 16 H 3.435783 5.228267 3.979326 2.447543 4.303793 11 12 13 14 15 11 H 0.000000 12 H 2.136943 0.000000 13 H 4.772577 3.784042 0.000000 14 H 3.638193 2.577646 1.833225 0.000000 15 H 2.598552 3.195255 3.333514 2.353070 0.000000 16 H 3.777431 4.403592 3.186077 3.246738 1.819127 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): 4.4234194 3.4078334 2.2410542 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20080 -11.18036 -11.17011 -11.16606 -11.16584 Alpha occ. eigenvalues -- -11.16234 -1.07250 -1.02780 -0.93239 -0.88104 Alpha occ. eigenvalues -- -0.77542 -0.74060 -0.64491 -0.61935 -0.59524 Alpha occ. eigenvalues -- -0.56934 -0.52778 -0.52104 -0.49517 -0.48071 Alpha occ. eigenvalues -- -0.40386 -0.31785 -0.29070 Alpha virt. eigenvalues -- 0.12634 0.15115 0.26626 0.28051 0.29550 Alpha virt. eigenvalues -- 0.30114 0.32231 0.35952 0.36142 0.37653 Alpha virt. eigenvalues -- 0.37748 0.39867 0.41586 0.47993 0.53728 Alpha virt. eigenvalues -- 0.57797 0.61703 0.84965 0.89351 0.96107 Alpha virt. eigenvalues -- 0.97908 0.99729 1.01730 1.03121 1.03902 Alpha virt. eigenvalues -- 1.05385 1.07933 1.12463 1.14054 1.21399 Alpha virt. eigenvalues -- 1.24293 1.27564 1.27777 1.29248 1.30675 Alpha virt. eigenvalues -- 1.33945 1.36045 1.38131 1.39718 1.41349 Alpha virt. eigenvalues -- 1.41509 1.42956 1.48728 1.60243 1.63758 Alpha virt. eigenvalues -- 1.79099 1.85568 2.00344 2.04511 2.50499 Alpha virt. eigenvalues -- 2.64795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442849 0.358568 -0.098462 -0.006566 -0.043697 0.174743 2 C 0.358568 5.248047 0.511944 -0.017917 -0.074281 -0.030018 3 C -0.098462 0.511944 5.301852 -0.011830 -0.019976 -0.002291 4 C -0.006566 -0.017917 -0.011830 5.252983 0.511383 -0.096727 5 C -0.043697 -0.074281 -0.019976 0.511383 5.310331 0.350453 6 C 0.174743 -0.030018 -0.002291 -0.096727 0.350453 5.270162 7 H 0.373963 -0.033565 0.004521 0.000071 0.000441 -0.000940 8 H -0.040068 0.400710 -0.046129 0.000816 0.000642 -0.000341 9 H 0.000539 -0.000353 0.000037 -0.033381 0.403893 -0.034687 10 H -0.010697 0.000314 -0.000002 0.002572 -0.039915 0.381910 11 H -0.021799 0.000674 -0.000062 0.000137 -0.045421 0.389481 12 H 0.362347 -0.058373 -0.005679 0.000863 0.000072 -0.029962 13 H 0.003270 -0.047455 0.383102 0.001324 0.000315 -0.000063 14 H -0.000953 -0.046992 0.393373 -0.005855 -0.000113 0.000025 15 H 0.000123 -0.000632 -0.007137 0.391544 -0.043839 -0.000010 16 H 0.000023 0.000173 -0.000652 0.386490 -0.048324 0.002932 7 8 9 10 11 12 1 C 0.373963 -0.040068 0.000539 -0.010697 -0.021799 0.362347 2 C -0.033565 0.400710 -0.000353 0.000314 0.000674 -0.058373 3 C 0.004521 -0.046129 0.000037 -0.000002 -0.000062 -0.005679 4 C 0.000071 0.000816 -0.033381 0.002572 0.000137 0.000863 5 C 0.000441 0.000642 0.403893 -0.039915 -0.045421 0.000072 6 C -0.000940 -0.000341 -0.034687 0.381910 0.389481 -0.029962 7 H 0.557976 -0.002653 0.000003 -0.000372 0.000617 -0.118679 8 H -0.002653 0.465758 0.000007 0.000031 -0.000004 0.003143 9 H 0.000003 0.000007 0.437387 -0.001263 0.001503 -0.000013 10 H -0.000372 0.000031 -0.001263 0.467327 -0.022907 0.001124 11 H 0.000617 -0.000004 0.001503 -0.022907 0.470644 -0.003586 12 H -0.118679 0.003143 -0.000013 0.001124 -0.003586 0.668968 13 H -0.000119 -0.001019 -0.000003 0.000000 0.000001 0.000209 14 H -0.000142 0.001839 0.000002 0.000000 -0.000026 0.001603 15 H -0.000009 0.000009 0.001525 0.000011 0.001063 0.000108 16 H 0.000000 0.000002 -0.001930 -0.000048 -0.000014 0.000003 13 14 15 16 1 C 0.003270 -0.000953 0.000123 0.000023 2 C -0.047455 -0.046992 -0.000632 0.000173 3 C 0.383102 0.393373 -0.007137 -0.000652 4 C 0.001324 -0.005855 0.391544 0.386490 5 C 0.000315 -0.000113 -0.043839 -0.048324 6 C -0.000063 0.000025 -0.000010 0.002932 7 H -0.000119 -0.000142 -0.000009 0.000000 8 H -0.001019 0.001839 0.000009 0.000002 9 H -0.000003 0.000002 0.001525 -0.001930 10 H 0.000000 0.000000 0.000011 -0.000048 11 H 0.000001 -0.000026 0.001063 -0.000014 12 H 0.000209 0.001603 0.000108 0.000003 13 H 0.487488 -0.025706 0.000035 0.000008 14 H -0.025706 0.474986 -0.000127 0.000010 15 H 0.000035 -0.000127 0.469365 -0.027053 16 H 0.000008 0.000010 -0.027053 0.482266 Mulliken atomic charges: 1 1 C -0.494183 2 C -0.210844 3 C -0.402609 4 C -0.375907 5 C -0.261964 6 C -0.374666 7 H 0.218888 8 H 0.217256 9 H 0.226735 10 H 0.221916 11 H 0.229700 12 H 0.177852 13 H 0.198614 14 H 0.208075 15 H 0.215024 16 H 0.206115 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097443 2 C 0.006412 3 C 0.004079 4 C 0.045231 5 C -0.035229 6 C 0.076949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 5027.5008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1700 Y= -0.8880 Z= 0.2455 Tot= 0.9369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1534 YY= -43.5530 ZZ= -38.0005 XY= 6.4213 XZ= -3.1509 YZ= 0.2312 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4156 YY= -2.9840 ZZ= 2.5684 XY= 6.4213 XZ= -3.1509 YZ= 0.2312 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 492.2705 YYY= -362.3505 ZZZ= -111.5129 XYY= 199.2972 XXY= -150.8496 XXZ= -14.7198 XZZ= 154.8288 YZZ= -109.7664 YYZ= -40.1431 XYZ= -2.1903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4372.7502 YYYY= -2258.2996 ZZZZ= -570.8164 XXXY= 1664.2377 XXXZ= 277.1849 YYYX= 1654.0049 YYYZ= -380.7193 ZZZX= 416.3485 ZZZY= -339.8130 XXYY= -1317.5014 XXZZ= -791.2827 YYZZ= -443.8248 XXYZ= -95.2670 YYXZ= 171.8114 ZZXY= 476.2815 N-N= 2.226627766826D+02 E-N=-9.830420919039D+02 KE= 2.305720987597D+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 -11.01623 2 C 1 S Val( 2S) 1.08267 -0.28981 3 C 1 S Ryd( 3S) 0.00152 2.09768 4 C 1 px Val( 2p) 1.13872 -0.04773 5 C 1 px Ryd( 3p) 0.00277 1.29711 6 C 1 py Val( 2p) 1.30671 -0.09307 7 C 1 py Ryd( 3p) 0.00405 1.16978 8 C 1 pz Val( 2p) 1.05819 -0.05004 9 C 1 pz Ryd( 3p) 0.00505 1.04724 10 C 2 S Cor( 1S) 1.99855 -10.98952 11 C 2 S Val( 2S) 0.96260 -0.19570 12 C 2 S Ryd( 3S) 0.00079 1.92257 13 C 2 px Val( 2p) 1.00084 -0.04018 14 C 2 px Ryd( 3p) 0.00396 1.14861 15 C 2 py Val( 2p) 1.17121 -0.03436 16 C 2 py Ryd( 3p) 0.00353 1.26845 17 C 2 pz Val( 2p) 1.06785 -0.02994 18 C 2 pz Ryd( 3p) 0.00519 1.14164 19 C 3 S Cor( 1S) 1.99874 -11.00924 20 C 3 S Val( 2S) 1.06994 -0.25585 21 C 3 S Ryd( 3S) 0.00099 1.93374 22 C 3 px Val( 2p) 1.04698 -0.05422 23 C 3 px Ryd( 3p) 0.00350 1.12278 24 C 3 py Val( 2p) 1.15064 -0.04383 25 C 3 py Ryd( 3p) 0.00424 1.07072 26 C 3 pz Val( 2p) 1.15409 -0.04616 27 C 3 pz Ryd( 3p) 0.00432 1.19317 28 C 4 S Cor( 1S) 1.99877 -11.02720 29 C 4 S Val( 2S) 1.07694 -0.27373 30 C 4 S Ryd( 3S) 0.00103 1.93112 31 C 4 px Val( 2p) 1.12919 -0.05207 32 C 4 px Ryd( 3p) 0.00463 1.25383 33 C 4 py Val( 2p) 1.13225 -0.05254 34 C 4 py Ryd( 3p) 0.00314 1.04212 35 C 4 pz Val( 2p) 1.04949 -0.05681 36 C 4 pz Ryd( 3p) 0.00373 1.08038 37 C 5 S Cor( 1S) 1.99865 -11.00189 38 C 5 S Val( 2S) 0.97554 -0.22416 39 C 5 S Ryd( 3S) 0.00058 1.91310 40 C 5 px Val( 2p) 1.10701 -0.04266 41 C 5 px Ryd( 3p) 0.00374 1.26255 42 C 5 py Val( 2p) 1.14760 -0.05589 43 C 5 py Ryd( 3p) 0.00369 1.23455 44 C 5 pz Val( 2p) 1.04343 -0.04909 45 C 5 pz Ryd( 3p) 0.00429 1.09018 46 C 6 S Cor( 1S) 1.99878 -11.05357 47 C 6 S Val( 2S) 1.09062 -0.30163 48 C 6 S Ryd( 3S) 0.00089 2.09742 49 C 6 px Val( 2p) 1.00002 -0.05156 50 C 6 px Ryd( 3p) 0.00406 1.07507 51 C 6 py Val( 2p) 1.21528 -0.07610 52 C 6 py Ryd( 3p) 0.00334 1.23778 53 C 6 pz Val( 2p) 1.07296 -0.06155 54 C 6 pz Ryd( 3p) 0.00352 1.07648 55 H 7 S Val( 1S) 0.72742 0.15455 56 H 7 S Ryd( 2S) 0.00249 1.00701 57 H 8 S Val( 1S) 0.77269 0.19266 58 H 8 S Ryd( 2S) 0.00112 0.92358 59 H 9 S Val( 1S) 0.76357 0.19542 60 H 9 S Ryd( 2S) 0.00067 0.89427 61 H 10 S Val( 1S) 0.75707 0.17306 62 H 10 S Ryd( 2S) 0.00048 0.93542 63 H 11 S Val( 1S) 0.76047 0.16187 64 H 11 S Ryd( 2S) 0.00077 0.96960 65 H 12 S Val( 1S) 0.77554 0.13163 66 H 12 S Ryd( 2S) 0.00307 1.07028 67 H 13 S Val( 1S) 0.78062 0.16384 68 H 13 S Ryd( 2S) 0.00074 0.93971 69 H 14 S Val( 1S) 0.77963 0.16118 70 H 14 S Ryd( 2S) 0.00075 0.97124 71 H 15 S Val( 1S) 0.77581 0.15582 72 H 15 S Ryd( 2S) 0.00072 0.95951 73 H 16 S Val( 1S) 0.77648 0.15874 74 H 16 S Ryd( 2S) 0.00067 0.94056 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 -0.59812 1.99843 4.58629 0.01340 6.59812 C 2 -0.21451 1.99855 4.20250 0.01347 6.21451 C 3 -0.43344 1.99874 4.42166 0.01305 6.43344 C 4 -0.39918 1.99877 4.38788 0.01253 6.39918 C 5 -0.28454 1.99865 4.27358 0.01231 6.28454 C 6 -0.38946 1.99878 4.37887 0.01181 6.38946 H 7 0.27009 0.00000 0.72742 0.00249 0.72991 H 8 0.22619 0.00000 0.77269 0.00112 0.77381 H 9 0.23577 0.00000 0.76357 0.00067 0.76423 H 10 0.24245 0.00000 0.75707 0.00048 0.75755 H 11 0.23876 0.00000 0.76047 0.00077 0.76124 H 12 0.22139 0.00000 0.77554 0.00307 0.77861 H 13 0.21864 0.00000 0.78062 0.00074 0.78136 H 14 0.21963 0.00000 0.77963 0.00075 0.78037 H 15 0.22347 0.00000 0.77581 0.00072 0.77653 H 16 0.22285 0.00000 0.77648 0.00067 0.77715 ======================================================================= * Total * 0.00000 11.99191 33.92006 0.08804 46.00000 Natural Population -------------------------------------------------------- Core 11.99191 ( 99.9325% of 12) Valence 33.92006 ( 99.7649% of 34) Natural Minimal Basis 45.91196 ( 99.8086% of 46) Natural Rydberg Basis 0.08804 ( 0.1914% 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( 1.08)2p( 3.31)3p( 0.01) C 5 [core]2S( 0.98)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( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.78) 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 42.98293 3.01707 6 14 0 3 3 3 0.78 2(2) 1.90 42.98293 3.01707 6 14 0 3 3 3 0.78 3(1) 1.80 45.40075 0.59925 6 17 0 0 0 3 0.21 4(2) 1.80 45.40075 0.59925 6 17 0 0 0 3 0.21 5(1) 1.70 45.40075 0.59925 6 17 0 0 0 3 0.21 6(2) 1.70 45.40075 0.59925 6 17 0 0 0 3 0.21 7(1) 1.60 45.40075 0.59925 6 17 0 0 0 3 0.21 8(2) 1.60 45.40075 0.59925 6 17 0 0 0 3 0.21 9(1) 1.50 45.40075 0.59925 6 17 0 0 0 3 0.21 10(2) 1.50 45.40075 0.59925 6 17 0 0 0 3 0.21 11(1) 1.80 45.40075 0.59925 6 17 0 0 0 3 0.21 ----------------------------------------------------------------------------- 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 11.99188 ( 99.932% of 12) Valence Lewis 33.40887 ( 98.261% of 34) ================== ============================ Total Lewis 45.40075 ( 98.697% of 46) ----------------------------------------------------- Valence non-Lewis 0.54428 ( 1.183% of 46) Rydberg non-Lewis 0.05497 ( 0.120% of 46) ================== ============================ Total non-Lewis 0.59925 ( 1.303% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98879) BD ( 1) C 1 - C 2 ( 49.48%) 0.7034* C 1 s( 35.96%)p 1.78( 64.04%) -0.0002 -0.5991 -0.0246 -0.3321 -0.0132 -0.0331 -0.0157 0.7253 0.0501 ( 50.52%) 0.7108* C 2 s( 34.26%)p 1.92( 65.74%) -0.0001 -0.5853 -0.0057 0.3396 0.0087 -0.0049 -0.0257 -0.7355 -0.0174 2. (1.85236) BD ( 1) C 1 - C 6 ( 56.63%) 0.7525* C 1 s( 19.50%)p 4.13( 80.50%) 0.0008 0.4414 -0.0116 0.5946 -0.0314 0.1822 -0.0110 0.6455 -0.0215 ( 43.37%) 0.6585* C 6 s( 8.16%)p11.26( 91.84%) 0.0005 0.2853 -0.0128 -0.6959 0.0329 0.3105 -0.0140 -0.5788 0.0385 3. (1.97649) BD ( 1) C 1 - H 7 ( 63.55%) 0.7972* C 1 s( 27.71%)p 2.61( 72.29%) 0.0001 0.5264 -0.0027 -0.6889 0.0046 0.4779 0.0080 0.1405 0.0121 ( 36.45%) 0.6037* H 7 s(100.00%) 1.0000 -0.0061 4. (1.98084) BD ( 1) C 1 - H 12 ( 61.20%) 0.7823* C 1 s( 16.83%)p 4.94( 83.17%) -0.0002 -0.4101 0.0129 0.2438 0.0063 0.8585 -0.0110 -0.1866 -0.0147 ( 38.80%) 0.6229* H 12 s(100.00%) -1.0000 0.0044 5. (1.98855) BD ( 1) C 2 - C 3 ( 50.41%) 0.7100* C 2 s( 35.80%)p 1.79( 64.20%) 0.0000 0.5983 0.0092 0.2047 0.0104 -0.6763 -0.0150 -0.3756 -0.0360 ( 49.59%) 0.7042* C 3 s( 37.69%)p 1.65( 62.31%) 0.0003 0.6136 0.0204 -0.1455 -0.0176 0.6522 0.0443 0.4172 0.0148 6. (1.86285) BD ( 2) C 2 - C 3 ( 48.86%) 0.6990* C 2 s( 0.40%)p99.99( 99.60%) 0.0005 -0.0631 -0.0015 0.8843 -0.0387 -0.0425 0.0056 0.4586 -0.0206 ( 51.14%) 0.7152* C 3 s( 0.72%)p99.99( 99.28%) 0.0002 0.0843 -0.0069 0.8854 -0.0419 -0.1559 0.0090 0.4269 -0.0223 7. (1.98228) BD ( 1) C 2 - H 8 ( 61.49%) 0.7842* C 2 s( 29.57%)p 2.38( 70.43%) -0.0004 0.5436 -0.0132 0.2425 -0.0077 0.7345 -0.0056 -0.3253 0.0049 ( 38.51%) 0.6206* H 8 s(100.00%) 1.0000 0.0016 8. (1.99096) BD ( 1) C 3 - H 13 ( 60.95%) 0.7807* C 3 s( 30.20%)p 2.31( 69.80%) -0.0001 0.5495 -0.0070 0.3261 -0.0002 0.0483 -0.0181 -0.7674 -0.0068 ( 39.05%) 0.6249* H 13 s(100.00%) 1.0000 0.0001 9. (1.98895) BD ( 1) C 3 - H 14 ( 61.02%) 0.7811* C 3 s( 31.40%)p 2.18( 68.60%) -0.0001 0.5603 -0.0094 -0.2949 -0.0016 -0.7387 -0.0087 0.2299 -0.0219 ( 38.98%) 0.6244* H 14 s(100.00%) 1.0000 0.0006 10. (1.99021) BD ( 1) C 4 - C 5 ( 49.44%) 0.7031* C 4 s( 36.26%)p 1.76( 63.74%) 0.0003 0.6018 0.0200 -0.0334 0.0055 0.6351 0.0339 0.4806 0.0280 ( 50.56%) 0.7111* C 5 s( 35.27%)p 1.84( 64.73%) 0.0001 0.5938 0.0078 0.0300 0.0278 -0.6551 -0.0142 -0.4642 -0.0283 11. (1.87073) BD ( 2) C 4 - C 5 ( 47.78%) 0.6912* C 4 s( 1.93%)p50.80( 98.07%) -0.0005 -0.1388 0.0057 0.5685 -0.0296 -0.3789 0.0153 0.7152 -0.0354 ( 52.22%) 0.7227* C 5 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0075 0.0017 0.5534 -0.0239 -0.4593 0.0128 0.6936 -0.0298 12. (1.98985) BD ( 1) C 4 - H 15 ( 61.20%) 0.7823* C 4 s( 32.02%)p 2.12( 67.98%) -0.0001 0.5658 -0.0082 -0.4721 0.0144 -0.6619 -0.0159 0.1352 -0.0058 ( 38.80%) 0.6229* H 15 s(100.00%) 1.0000 0.0005 13. (1.99103) BD ( 1) C 4 - H 16 ( 61.12%) 0.7818* C 4 s( 29.81%)p 2.35( 70.19%) 0.0000 0.5459 -0.0070 0.6720 -0.0004 -0.1117 -0.0166 -0.4874 -0.0070 ( 38.88%) 0.6235* H 16 s(100.00%) 1.0000 -0.0003 14. (1.98988) BD ( 1) C 5 - C 6 ( 49.64%) 0.7046* C 5 s( 32.74%)p 2.05( 67.26%) 0.0001 0.5722 0.0036 -0.6035 -0.0020 0.1036 0.0252 0.5445 0.0245 ( 50.36%) 0.7096* C 6 s( 33.60%)p 1.98( 66.40%) 0.0003 0.5794 0.0160 0.6224 0.0377 -0.0996 -0.0004 -0.5149 -0.0101 15. (1.98553) BD ( 1) C 5 - H 9 ( 61.85%) 0.7864* C 5 s( 31.98%)p 2.13( 68.02%) -0.0004 0.5654 -0.0094 0.5721 -0.0016 0.5896 -0.0057 -0.0720 0.0022 ( 38.15%) 0.6177* H 9 s(100.00%) 1.0000 0.0009 16. (1.99170) BD ( 1) C 6 - H 10 ( 62.12%) 0.7882* C 6 s( 29.07%)p 2.44( 70.93%) 0.0000 0.5391 -0.0020 0.0526 -0.0109 0.6393 -0.0007 0.5456 0.0116 ( 37.88%) 0.6155* H 10 s(100.00%) 1.0000 -0.0001 17. (1.98788) BD ( 1) C 6 - H 11 ( 61.96%) 0.7871* C 6 s( 29.11%)p 2.44( 70.89%) -0.0001 0.5395 -0.0062 -0.3514 -0.0023 -0.6964 0.0049 0.3162 0.0223 ( 38.04%) 0.6168* H 11 s(100.00%) 1.0000 0.0008 18. (1.99841) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0007 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 19. (1.99855) 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. (1.99874) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 21. (1.99876) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0003 0.0000 -0.0004 0.0000 0.0002 0.0000 22. (1.99865) 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 0.0000 0.0000 23. (1.99877) 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. (0.00372) RY*( 1) C 1 s( 3.61%)p26.70( 96.39%) 0.0000 0.0090 0.1898 -0.0153 0.0380 -0.0102 -0.9722 -0.0049 -0.1303 25. (0.00182) RY*( 2) C 1 s( 17.78%)p 4.62( 82.22%) 0.0000 0.0060 0.4216 0.0173 0.8927 -0.0035 0.1014 0.0376 0.1155 26. (0.00148) RY*( 3) C 1 s( 0.46%)p99.99( 99.54%) 0.0000 0.0273 0.0622 0.0368 -0.1413 0.0112 -0.1248 -0.0309 0.9785 27. (0.00011) RY*( 4) C 1 s( 78.15%)p 0.28( 21.85%) 0.0000 -0.0100 0.8840 -0.0146 -0.4249 -0.0065 0.1687 0.0171 -0.0945 28. (0.00377) RY*( 1) C 2 s( 0.03%)p99.99( 99.97%) 0.0000 0.0059 0.0165 0.0000 -0.5942 -0.0246 -0.3810 -0.0151 0.7075 29. (0.00280) RY*( 2) C 2 s( 2.04%)p48.09( 97.96%) 0.0000 -0.0022 0.1427 -0.0267 -0.1291 0.0215 -0.8128 0.0280 -0.5481 30. (0.00206) RY*( 3) C 2 s( 3.49%)p27.64( 96.51%) 0.0000 0.0045 0.1868 0.0355 0.7834 0.0012 -0.3910 0.0237 0.4435 31. (0.00033) RY*( 4) C 2 s( 94.42%)p 0.06( 5.58%) 0.0000 -0.0024 0.9717 0.0018 -0.1218 0.0134 0.2009 -0.0129 -0.0165 32. (0.00445) RY*( 1) C 3 s( 1.43%)p69.13( 98.57%) 0.0000 0.0073 0.1192 0.0016 -0.3675 -0.0109 -0.4794 0.0085 0.7879 33. (0.00117) RY*( 2) C 3 s( 1.73%)p56.91( 98.27%) 0.0000 -0.0157 0.1305 -0.0075 -0.4419 -0.0405 0.8386 -0.0404 0.2844 34. (0.00084) RY*( 3) C 3 s( 26.10%)p 2.83( 73.90%) 0.0000 0.0109 0.5107 0.0371 0.7464 -0.0251 0.1840 0.0095 0.3821 35. (0.00007) RY*( 4) C 3 s( 70.74%)p 0.41( 29.26%) 36. (0.00444) RY*( 1) C 4 s( 3.51%)p27.48( 96.49%) 0.0000 0.0070 0.1872 -0.0114 -0.8756 -0.0079 -0.1849 -0.0075 0.4048 37. (0.00116) RY*( 2) C 4 s( 21.35%)p 3.68( 78.65%) 0.0000 0.0059 0.4620 -0.0155 -0.2045 -0.0193 0.8126 -0.0404 -0.2866 38. (0.00105) RY*( 3) C 4 s( 0.52%)p99.99( 99.48%) 0.0000 0.0170 0.0703 -0.0254 -0.2932 0.0429 -0.4155 -0.0001 -0.8566 39. (0.00005) RY*( 4) C 4 s( 74.61%)p 0.34( 25.39%) 40. (0.00322) RY*( 1) C 5 s( 0.02%)p99.99( 99.98%) 0.0000 0.0121 -0.0073 -0.0135 -0.6876 -0.0079 -0.7177 -0.0003 0.1079 41. (0.00268) RY*( 2) C 5 s( 0.56%)p99.99( 99.44%) 0.0000 -0.0060 0.0748 -0.0233 0.4247 0.0324 -0.5183 0.0325 -0.7367 42. (0.00139) RY*( 3) C 5 s( 12.18%)p 7.21( 87.82%) 0.0000 0.0052 0.3490 -0.0180 -0.5625 0.0196 0.4451 -0.0270 -0.6018 43. (0.00024) RY*( 4) C 5 s( 87.24%)p 0.15( 12.76%) 0.0000 -0.0029 0.9340 0.0153 0.1706 0.0018 -0.1305 0.0073 0.2849 44. (0.00425) RY*( 1) C 6 s( 3.76%)p25.63( 96.24%) 0.0000 0.0160 0.1931 -0.0135 -0.3523 -0.0039 -0.8239 -0.0089 -0.3991 45. (0.00143) RY*( 2) C 6 s( 3.03%)p32.03( 96.97%) 0.0000 -0.0023 0.1740 -0.0312 0.7302 0.0032 0.0472 0.0308 -0.6576 46. (0.00084) RY*( 3) C 6 s( 20.91%)p 3.78( 79.09%) 0.0000 0.0239 0.4567 -0.0312 -0.5400 0.0084 0.5519 -0.0295 -0.4391 47. (0.00008) RY*( 4) C 6 s( 72.37%)p 0.38( 27.63%) 48. (0.00252) RY*( 1) H 7 s(100.00%) 0.0061 1.0000 49. (0.00112) RY*( 1) H 8 s(100.00%) -0.0016 1.0000 50. (0.00067) RY*( 1) H 9 s(100.00%) -0.0009 1.0000 51. (0.00048) RY*( 1) H 10 s(100.00%) 0.0001 1.0000 52. (0.00077) RY*( 1) H 11 s(100.00%) -0.0008 1.0000 53. (0.00308) RY*( 1) H 12 s(100.00%) 0.0044 1.0000 54. (0.00074) RY*( 1) H 13 s(100.00%) -0.0001 1.0000 55. (0.00075) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 56. (0.00072) RY*( 1) H 15 s(100.00%) -0.0005 1.0000 57. (0.00067) RY*( 1) H 16 s(100.00%) 0.0003 1.0000 58. (0.01029) BD*( 1) C 1 - C 2 ( 50.52%) 0.7108* C 1 s( 35.96%)p 1.78( 64.04%) -0.0002 -0.5991 -0.0246 -0.3321 -0.0132 -0.0331 -0.0157 0.7253 0.0501 ( 49.48%) -0.7034* C 2 s( 34.26%)p 1.92( 65.74%) -0.0001 -0.5853 -0.0057 0.3396 0.0087 -0.0049 -0.0257 -0.7355 -0.0174 59. (0.17876) BD*( 1) C 1 - C 6 ( 43.37%) 0.6585* C 1 s( 19.50%)p 4.13( 80.50%) -0.0008 -0.4414 0.0116 -0.5946 0.0314 -0.1822 0.0110 -0.6455 0.0215 ( 56.63%) -0.7525* C 6 s( 8.16%)p11.26( 91.84%) -0.0005 -0.2853 0.0128 0.6959 -0.0329 -0.3105 0.0140 0.5788 -0.0385 60. (0.01099) BD*( 1) C 1 - H 7 ( 36.45%) 0.6037* C 1 s( 27.71%)p 2.61( 72.29%) -0.0001 -0.5264 0.0027 0.6889 -0.0046 -0.4779 -0.0080 -0.1405 -0.0121 ( 63.55%) -0.7972* H 7 s(100.00%) -1.0000 0.0061 61. (0.01137) BD*( 1) C 1 - H 12 ( 38.80%) 0.6229* C 1 s( 16.83%)p 4.94( 83.17%) 0.0002 0.4101 -0.0129 -0.2438 -0.0063 -0.8585 0.0110 0.1866 0.0147 ( 61.20%) -0.7823* H 12 s(100.00%) 1.0000 -0.0044 62. (0.01160) BD*( 1) C 2 - C 3 ( 49.59%) 0.7042* C 2 s( 35.80%)p 1.79( 64.20%) 0.0000 -0.5983 -0.0092 -0.2047 -0.0104 0.6763 0.0150 0.3756 0.0360 ( 50.41%) -0.7100* C 3 s( 37.69%)p 1.65( 62.31%) -0.0003 -0.6136 -0.0204 0.1455 0.0176 -0.6522 -0.0443 -0.4172 -0.0148 63. (0.10577) BD*( 2) C 2 - C 3 ( 51.14%) 0.7152* C 2 s( 0.40%)p99.99( 99.60%) 0.0005 -0.0631 -0.0015 0.8843 -0.0387 -0.0425 0.0056 0.4586 -0.0206 ( 48.86%) -0.6990* C 3 s( 0.72%)p99.99( 99.28%) 0.0002 0.0843 -0.0069 0.8854 -0.0419 -0.1559 0.0090 0.4269 -0.0223 64. (0.01512) BD*( 1) C 2 - H 8 ( 38.51%) 0.6206* C 2 s( 29.57%)p 2.38( 70.43%) 0.0004 -0.5436 0.0132 -0.2425 0.0077 -0.7345 0.0056 0.3253 -0.0049 ( 61.49%) -0.7842* H 8 s(100.00%) -1.0000 -0.0016 65. (0.00516) BD*( 1) C 3 - H 13 ( 39.05%) 0.6249* C 3 s( 30.20%)p 2.31( 69.80%) 0.0001 -0.5495 0.0070 -0.3261 0.0002 -0.0483 0.0181 0.7674 0.0068 ( 60.95%) -0.7807* H 13 s(100.00%) -1.0000 -0.0001 66. (0.00704) BD*( 1) C 3 - H 14 ( 38.98%) 0.6244* C 3 s( 31.40%)p 2.18( 68.60%) 0.0001 -0.5603 0.0094 0.2949 0.0016 0.7387 0.0087 -0.2299 0.0219 ( 61.02%) -0.7811* H 14 s(100.00%) -1.0000 -0.0006 67. (0.00853) BD*( 1) C 4 - C 5 ( 50.56%) 0.7111* C 4 s( 36.26%)p 1.76( 63.74%) 0.0003 0.6018 0.0200 -0.0334 0.0055 0.6351 0.0339 0.4806 0.0280 ( 49.44%) -0.7031* C 5 s( 35.27%)p 1.84( 64.73%) 0.0001 0.5938 0.0078 0.0300 0.0278 -0.6551 -0.0142 -0.4642 -0.0283 68. (0.13992) BD*( 2) C 4 - C 5 ( 52.22%) 0.7227* C 4 s( 1.93%)p50.80( 98.07%) -0.0005 -0.1388 0.0057 0.5685 -0.0296 -0.3789 0.0153 0.7152 -0.0354 ( 47.78%) -0.6912* C 5 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0075 0.0017 0.5534 -0.0239 -0.4593 0.0128 0.6936 -0.0298 69. (0.00618) BD*( 1) C 4 - H 15 ( 38.80%) 0.6229* C 4 s( 32.02%)p 2.12( 67.98%) 0.0001 -0.5658 0.0082 0.4721 -0.0144 0.6619 0.0159 -0.1352 0.0058 ( 61.20%) -0.7823* H 15 s(100.00%) -1.0000 -0.0005 70. (0.00388) BD*( 1) C 4 - H 16 ( 38.88%) 0.6235* C 4 s( 29.81%)p 2.35( 70.19%) 0.0000 -0.5459 0.0070 -0.6720 0.0004 0.1117 0.0166 0.4874 0.0070 ( 61.12%) -0.7818* H 16 s(100.00%) -1.0000 0.0003 71. (0.00892) BD*( 1) C 5 - C 6 ( 50.36%) 0.7096* C 5 s( 32.74%)p 2.05( 67.26%) 0.0001 0.5722 0.0036 -0.6035 -0.0020 0.1036 0.0252 0.5445 0.0245 ( 49.64%) -0.7046* C 6 s( 33.60%)p 1.98( 66.40%) 0.0003 0.5794 0.0160 0.6224 0.0377 -0.0996 -0.0004 -0.5149 -0.0101 72. (0.00978) BD*( 1) C 5 - H 9 ( 38.15%) 0.6177* C 5 s( 31.98%)p 2.13( 68.02%) 0.0004 -0.5654 0.0094 -0.5721 0.0016 -0.5896 0.0057 0.0720 -0.0022 ( 61.85%) -0.7864* H 9 s(100.00%) -1.0000 -0.0009 73. (0.00418) BD*( 1) C 6 - H 10 ( 37.88%) 0.6155* C 6 s( 29.07%)p 2.44( 70.93%) 0.0000 -0.5391 0.0020 -0.0526 0.0109 -0.6393 0.0007 -0.5456 -0.0116 ( 62.12%) -0.7882* H 10 s(100.00%) -1.0000 0.0001 74. (0.00679) BD*( 1) C 6 - H 11 ( 38.04%) 0.6168* C 6 s( 29.11%)p 2.44( 70.89%) 0.0001 -0.5395 0.0062 0.3514 0.0023 0.6964 -0.0049 -0.3162 -0.0223 ( 61.96%) -0.7871* 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 2 157.0 0.0 155.8 8.0 3.4 24.9 175.0 2.7 2. BD ( 1) C 1 - C 6 49.8 344.4 43.3 16.9 24.2 126.7 155.9 7.6 3. BD ( 1) C 1 - H 7 83.2 167.1 79.7 144.6 22.5 -- -- -- 4. BD ( 1) C 1 - H 12 72.7 240.9 77.2 253.6 13.0 -- -- -- 5. BD ( 1) C 2 - C 3 119.6 285.1 119.6 287.3 1.9 58.9 103.2 2.3 6. BD ( 2) C 2 - C 3 119.6 285.1 117.4 177.5 90.4 64.7 350.1 96.9 8. BD ( 1) C 3 - H 13 159.5 11.6 157.1 5.3 3.3 -- -- -- 9. BD ( 1) C 3 - H 14 76.6 244.9 75.5 248.4 3.6 -- -- -- 10. BD ( 1) C 4 - C 5 53.5 91.3 52.8 92.4 1.1 126.2 274.9 2.9 11. BD ( 2) C 4 - C 5 53.5 91.3 136.3 146.0 96.2 46.2 319.9 91.5 12. BD ( 1) C 4 - H 15 77.8 239.8 81.0 236.0 4.9 -- -- -- 13. BD ( 1) C 4 - H 16 121.0 350.0 125.9 349.2 4.9 -- -- -- 14. BD ( 1) C 5 - C 6 49.8 171.1 47.4 168.0 3.3 128.2 351.4 2.0 15. BD ( 1) C 5 - H 9 93.9 44.6 94.9 45.7 1.5 -- -- -- 16. BD ( 1) C 6 - H 10 50.4 87.1 49.0 86.3 1.6 -- -- -- 17. BD ( 1) C 6 - H 11 68.5 241.0 66.5 242.9 2.7 -- -- -- 59. BD*( 1) C 1 - C 6 49.8 344.4 43.3 16.9 24.2 126.7 155.9 7.6 63. BD*( 2) C 2 - C 3 119.6 285.1 117.4 177.5 90.4 64.7 350.1 96.9 68. BD*( 2) C 4 - C 5 53.5 91.3 136.3 146.0 96.2 46.2 319.9 91.5 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 3.21 2.23 0.076 1. BD ( 1) C 1 - C 2 / 42. RY*( 3) C 5 0.51 2.16 0.030 1. BD ( 1) C 1 - C 2 / 60. BD*( 1) C 1 - H 7 1.53 1.54 0.043 1. BD ( 1) C 1 - C 2 / 61. BD*( 1) C 1 - H 12 1.43 1.53 0.042 1. BD ( 1) C 1 - C 2 / 62. BD*( 1) C 2 - C 3 3.54 1.73 0.070 1. BD ( 1) C 1 - C 2 / 64. BD*( 1) C 2 - H 8 1.40 1.64 0.043 1. BD ( 1) C 1 - C 2 / 65. BD*( 1) C 3 - H 13 1.97 1.61 0.050 2. BD ( 1) C 1 - C 6 / 28. RY*( 1) C 2 0.63 1.72 0.030 2. BD ( 1) C 1 - C 6 / 30. RY*( 3) C 2 0.57 1.62 0.028 2. BD ( 1) C 1 - C 6 / 42. RY*( 3) C 5 0.56 1.69 0.028 2. BD ( 1) C 1 - C 6 / 48. RY*( 1) H 7 0.63 1.43 0.028 2. BD ( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 0.81 1.07 0.027 2. BD ( 1) C 1 - C 6 / 62. BD*( 1) C 2 - C 3 0.64 1.27 0.026 2. BD ( 1) C 1 - C 6 / 63. BD*( 2) C 2 - C 3 18.34 0.63 0.097 2. BD ( 1) C 1 - C 6 / 68. BD*( 2) C 4 - C 5 18.87 0.60 0.095 3. BD ( 1) C 1 - H 7 / 30. RY*( 3) C 2 1.16 1.86 0.042 3. BD ( 1) C 1 - H 7 / 53. RY*( 1) H 12 3.16 1.73 0.066 3. BD ( 1) C 1 - H 7 / 58. BD*( 1) C 1 - C 2 1.14 1.43 0.036 3. BD ( 1) C 1 - H 7 / 59. BD*( 1) C 1 - C 6 1.65 0.86 0.035 3. BD ( 1) C 1 - H 7 / 61. BD*( 1) C 1 - H 12 4.36 1.30 0.067 3. BD ( 1) C 1 - H 7 / 62. BD*( 1) C 2 - C 3 2.72 1.50 0.057 3. BD ( 1) C 1 - H 7 / 63. BD*( 2) C 2 - C 3 2.63 0.86 0.043 4. BD ( 1) C 1 - H 12 / 29. RY*( 2) C 2 2.01 1.76 0.053 4. BD ( 1) C 1 - H 12 / 44. RY*( 1) C 6 0.55 1.96 0.029 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 0.96 1.40 0.033 4. BD ( 1) C 1 - H 12 / 60. BD*( 1) C 1 - H 7 3.68 1.27 0.061 4. BD ( 1) C 1 - H 12 / 62. BD*( 1) C 2 - C 3 0.81 1.47 0.031 4. BD ( 1) C 1 - H 12 / 64. BD*( 1) C 2 - H 8 5.52 1.37 0.078 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 2.16 2.17 0.061 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.66 1.98 0.032 5. BD ( 1) C 2 - C 3 / 37. RY*( 2) C 4 0.57 2.21 0.032 5. BD ( 1) C 2 - C 3 / 58. BD*( 1) C 1 - C 2 3.75 1.70 0.071 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 0.90 1.13 0.029 5. BD ( 1) C 2 - C 3 / 64. BD*( 1) C 2 - H 8 1.57 1.68 0.046 5. BD ( 1) C 2 - C 3 / 65. BD*( 1) C 3 - H 13 1.27 1.65 0.041 5. BD ( 1) C 2 - C 3 / 66. BD*( 1) C 3 - H 14 1.12 1.64 0.038 5. BD ( 1) C 2 - C 3 / 68. BD*( 2) C 4 - C 5 0.58 1.11 0.023 6. BD ( 2) C 2 - C 3 / 25. RY*( 2) C 1 0.61 1.76 0.030 6. BD ( 2) C 2 - C 3 / 59. BD*( 1) C 1 - C 6 19.19 0.53 0.091 6. BD ( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 3.71 0.97 0.055 6. BD ( 2) C 2 - C 3 / 68. BD*( 2) C 4 - C 5 10.63 0.51 0.065 7. BD ( 1) C 2 - H 8 / 24. RY*( 1) C 1 1.34 1.93 0.046 7. BD ( 1) C 2 - H 8 / 32. RY*( 1) C 3 1.64 2.02 0.052 7. BD ( 1) C 2 - H 8 / 58. BD*( 1) C 1 - C 2 1.11 1.46 0.036 7. BD ( 1) C 2 - H 8 / 61. BD*( 1) C 1 - H 12 3.76 1.32 0.063 7. BD ( 1) C 2 - H 8 / 62. BD*( 1) C 2 - C 3 1.31 1.53 0.040 7. BD ( 1) C 2 - H 8 / 66. BD*( 1) C 3 - H 14 4.19 1.40 0.068 8. BD ( 1) C 3 - H 13 / 28. RY*( 1) C 2 1.33 1.99 0.046 8. BD ( 1) C 3 - H 13 / 58. BD*( 1) C 1 - C 2 4.81 1.47 0.075 8. BD ( 1) C 3 - H 13 / 62. BD*( 1) C 2 - C 3 1.45 1.54 0.042 8. BD ( 1) C 3 - H 13 / 63. BD*( 2) C 2 - C 3 0.55 0.90 0.020 9. BD ( 1) C 3 - H 14 / 28. RY*( 1) C 2 2.64 2.00 0.065 9. BD ( 1) C 3 - H 14 / 62. BD*( 1) C 2 - C 3 1.54 1.54 0.044 9. BD ( 1) C 3 - H 14 / 64. BD*( 1) C 2 - H 8 3.62 1.45 0.065 9. BD ( 1) C 3 - H 14 / 68. BD*( 2) C 4 - C 5 1.91 0.88 0.038 10. BD ( 1) C 4 - C 5 / 30. RY*( 3) C 2 0.54 2.11 0.030 10. BD ( 1) C 4 - C 5 / 44. RY*( 1) C 6 2.93 2.25 0.073 10. BD ( 1) C 4 - C 5 / 68. BD*( 2) C 4 - C 5 0.64 1.10 0.024 10. BD ( 1) C 4 - C 5 / 69. BD*( 1) C 4 - H 15 1.03 1.62 0.037 10. BD ( 1) C 4 - C 5 / 70. BD*( 1) C 4 - H 16 1.04 1.62 0.037 10. BD ( 1) C 4 - C 5 / 71. BD*( 1) C 5 - C 6 2.27 1.63 0.054 10. BD ( 1) C 4 - C 5 / 72. BD*( 1) C 5 - H 9 1.58 1.67 0.046 10. BD ( 1) C 4 - C 5 / 73. BD*( 1) C 6 - H 10 1.61 1.63 0.046 11. BD ( 2) C 4 - C 5 / 46. RY*( 3) C 6 0.59 1.73 0.030 11. BD ( 2) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 25.35 0.53 0.105 11. BD ( 2) C 4 - C 5 / 63. BD*( 2) C 2 - C 3 4.00 0.53 0.041 11. BD ( 2) C 4 - C 5 / 74. BD*( 1) C 6 - H 11 1.22 1.03 0.033 12. BD ( 1) C 4 - H 15 / 40. RY*( 1) C 5 0.73 2.12 0.035 12. BD ( 1) C 4 - H 15 / 41. RY*( 2) C 5 1.96 1.76 0.053 12. BD ( 1) C 4 - H 15 / 63. BD*( 2) C 2 - C 3 1.48 0.91 0.034 12. BD ( 1) C 4 - H 15 / 67. BD*( 1) C 4 - C 5 1.36 1.51 0.040 12. BD ( 1) C 4 - H 15 / 72. BD*( 1) C 5 - H 9 3.49 1.47 0.064 13. BD ( 1) C 4 - H 16 / 40. RY*( 1) C 5 1.41 2.11 0.049 13. BD ( 1) C 4 - H 16 / 63. BD*( 2) C 2 - C 3 0.59 0.90 0.021 13. BD ( 1) C 4 - H 16 / 67. BD*( 1) C 4 - C 5 1.25 1.50 0.039 13. BD ( 1) C 4 - H 16 / 68. BD*( 2) C 4 - C 5 0.62 0.88 0.022 13. BD ( 1) C 4 - H 16 / 71. BD*( 1) C 5 - C 6 4.66 1.41 0.072 14. BD ( 1) C 5 - C 6 / 25. RY*( 2) C 1 1.23 2.32 0.048 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 / 60. BD*( 1) C 1 - H 7 0.50 1.52 0.025 14. BD ( 1) C 5 - C 6 / 67. BD*( 1) C 4 - C 5 2.29 1.67 0.055 14. BD ( 1) C 5 - C 6 / 70. BD*( 1) C 4 - H 16 1.79 1.59 0.048 14. BD ( 1) C 5 - C 6 / 72. BD*( 1) C 5 - H 9 0.99 1.63 0.036 14. BD ( 1) C 5 - C 6 / 73. BD*( 1) C 6 - H 10 0.91 1.59 0.034 14. BD ( 1) C 5 - C 6 / 74. BD*( 1) C 6 - H 11 0.80 1.58 0.032 15. BD ( 1) C 5 - H 9 / 36. RY*( 1) C 4 1.36 2.02 0.047 15. BD ( 1) C 5 - H 9 / 44. RY*( 1) C 6 1.21 2.04 0.044 15. BD ( 1) C 5 - H 9 / 67. BD*( 1) C 4 - C 5 1.68 1.50 0.045 15. BD ( 1) C 5 - H 9 / 69. BD*( 1) C 4 - H 15 3.49 1.41 0.063 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 2.46 1.40 0.053 16. BD ( 1) C 6 - H 10 / 40. RY*( 1) C 5 1.25 2.11 0.046 16. BD ( 1) C 6 - H 10 / 67. BD*( 1) C 4 - C 5 3.24 1.50 0.062 16. BD ( 1) C 6 - H 10 / 71. BD*( 1) C 5 - C 6 0.91 1.41 0.032 17. BD ( 1) C 6 - H 11 / 40. RY*( 1) C 5 0.76 2.11 0.036 17. BD ( 1) C 6 - H 11 / 41. RY*( 2) C 5 1.20 1.76 0.041 17. BD ( 1) C 6 - H 11 / 68. BD*( 2) C 4 - C 5 1.04 0.89 0.028 17. BD ( 1) C 6 - H 11 / 71. BD*( 1) C 5 - C 6 0.87 1.41 0.031 17. BD ( 1) C 6 - H 11 / 72. BD*( 1) C 5 - H 9 2.83 1.46 0.057 18. CR ( 1) C 1 / 28. RY*( 1) C 2 2.14 12.31 0.145 18. CR ( 1) C 1 / 29. RY*( 2) C 2 0.54 12.15 0.072 18. CR ( 1) C 1 / 31. RY*( 4) C 2 0.66 12.85 0.083 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 0.80 11.79 0.087 18. CR ( 1) C 1 / 59. BD*( 1) C 1 - C 6 3.56 11.22 0.187 18. CR ( 1) C 1 / 61. BD*( 1) C 1 - H 12 0.94 11.65 0.094 19. CR ( 1) C 2 / 25. RY*( 2) C 1 0.59 12.43 0.076 19. CR ( 1) C 2 / 26. RY*( 3) C 1 2.84 12.04 0.165 19. CR ( 1) C 2 / 33. RY*( 2) C 3 3.76 11.95 0.189 19. CR ( 1) C 2 / 34. RY*( 3) C 3 0.55 12.38 0.073 19. CR ( 1) C 2 / 49. RY*( 1) H 8 1.54 11.91 0.121 20. CR ( 1) C 3 / 29. RY*( 2) C 2 3.53 12.15 0.185 20. CR ( 1) C 3 / 54. RY*( 1) H 13 1.55 11.95 0.122 20. CR ( 1) C 3 / 55. RY*( 1) H 14 1.54 11.98 0.121 20. CR ( 1) C 3 / 58. BD*( 1) C 1 - C 2 0.54 11.78 0.071 20. CR ( 1) C 3 / 62. BD*( 1) C 2 - C 3 0.84 11.85 0.089 20. CR ( 1) C 3 / 63. BD*( 2) C 2 - C 3 0.78 11.21 0.086 21. CR ( 1) C 4 / 41. RY*( 2) C 5 2.86 12.08 0.166 21. CR ( 1) C 4 / 56. RY*( 1) H 15 1.58 11.99 0.123 21. CR ( 1) C 4 / 57. RY*( 1) H 16 1.55 11.97 0.122 21. CR ( 1) C 4 / 67. BD*( 1) C 4 - C 5 0.82 11.82 0.088 21. CR ( 1) C 4 / 68. BD*( 2) C 4 - C 5 1.19 11.21 0.107 22. CR ( 1) C 5 / 37. RY*( 2) C 4 1.55 12.28 0.123 22. CR ( 1) C 5 / 38. RY*( 3) C 4 2.17 12.03 0.144 22. CR ( 1) C 5 / 45. RY*( 2) C 6 3.18 12.03 0.175 22. CR ( 1) C 5 / 50. RY*( 1) H 9 1.65 11.90 0.125 22. CR ( 1) C 5 / 67. BD*( 1) C 4 - C 5 0.51 11.80 0.069 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 0.53 12.82 0.074 23. CR ( 1) C 6 / 51. RY*( 1) H 10 1.54 11.99 0.121 23. CR ( 1) C 6 / 52. RY*( 1) H 11 1.51 12.02 0.120 23. CR ( 1) C 6 / 59. BD*( 1) C 1 - C 6 1.32 11.26 0.114 23. CR ( 1) C 6 / 71. BD*( 1) C 5 - C 6 0.64 11.76 0.077 59. BD*( 1) C 1 - C 6 / 46. RY*( 3) C 6 0.54 1.20 0.076 59. BD*( 1) C 1 - C 6 / 60. BD*( 1) C 1 - H 7 1.90 0.44 0.084 63. BD*( 2) C 2 - C 3 / 60. BD*( 1) C 1 - H 7 0.62 0.44 0.061 68. BD*( 2) C 4 - C 5 / 59. BD*( 1) C 1 - C 6 70.25 0.02 0.084 68. BD*( 2) C 4 - C 5 / 63. BD*( 2) C 2 - C 3 43.51 0.02 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98879 -0.89013 62(g),32(v),65(v),60(g) 61(g),64(g),42(r) 2. BD ( 1) C 1 - C 6 1.85236 -0.42142 68(v),63(v),60(g),62(v) 28(v),48(v),30(v),42(v) 3. BD ( 1) C 1 - H 7 1.97649 -0.65612 61(g),53(v),63(v),62(v) 59(g),30(v),58(g) 4. BD ( 1) C 1 - H 12 1.98084 -0.62144 64(v),60(g),48(v),29(v) 58(g),62(v),44(v) 5. BD ( 1) C 2 - C 3 1.98855 -0.92768 58(g),24(v),60(v),64(g) 65(g),66(g),63(g),26(v) 68(r),37(r) 6. BD ( 2) C 2 - C 3 1.86285 -0.32293 59(v),68(r),60(v),25(v) 7. BD ( 1) C 2 - H 8 1.98228 -0.68604 66(v),61(v),32(v),24(v) 62(g),58(g) 8. BD ( 1) C 3 - H 13 1.99096 -0.69332 58(v),62(g),28(v),63(g) 68(r) 9. BD ( 1) C 3 - H 14 1.98895 -0.69798 64(v),28(v),68(r),62(g) 10. BD ( 1) C 4 - C 5 1.99021 -0.91477 44(v),71(g),73(v),72(g) 70(g),69(g),68(g),30(r) 11. BD ( 2) C 4 - C 5 1.87073 -0.32829 59(v),63(r),74(v),46(v) 12. BD ( 1) C 4 - H 15 1.98985 -0.70945 72(v),41(v),63(r),67(g) 40(v) 13. BD ( 1) C 4 - H 16 1.99103 -0.69747 71(v),40(v),67(g),68(g) 63(r) 14. BD ( 1) C 5 - C 6 1.98988 -0.87702 36(v),67(g),70(v),25(v) 72(g),73(g),74(g) 15. BD ( 1) C 5 - H 9 1.98553 -0.70423 69(v),74(v),67(g),36(v) 44(v),71(g) 16. BD ( 1) C 6 - H 10 1.99170 -0.70203 67(v),40(v),71(g) 17. BD ( 1) C 6 - H 11 1.98788 -0.70329 72(v),41(v),68(v),71(g) 40(v) 18. CR ( 1) C 1 1.99841 -11.01502 59(g),28(v),48(v),61(g) 53(v),58(g),31(v),29(v) 19. CR ( 1) C 2 1.99855 -10.98984 33(v),26(v),49(v),25(v) 34(v) 20. CR ( 1) C 3 1.99874 -11.00910 29(v),54(v),55(v),62(g) 63(g),58(v) 21. CR ( 1) C 4 1.99876 -11.02691 41(v),56(v),57(v),68(g) 67(g) 22. CR ( 1) C 5 1.99865 -11.00213 45(v),38(v),50(v),37(v) 67(g) 23. CR ( 1) C 6 1.99877 -11.05307 41(v),51(v),52(v),59(g) 71(g),43(v) 24. RY*( 1) C 1 0.00372 1.24643 25. RY*( 2) C 1 0.00182 1.43843 26. RY*( 3) C 1 0.00148 1.04871 27. RY*( 4) C 1 0.00011 1.86717 28. RY*( 1) C 2 0.00377 1.29715 29. RY*( 2) C 2 0.00280 1.13895 30. RY*( 3) C 2 0.00206 1.19965 31. RY*( 4) C 2 0.00033 1.83979 32. RY*( 1) C 3 0.00445 1.33781 33. RY*( 2) C 3 0.00117 0.95606 34. RY*( 3) C 3 0.00084 1.39065 35. RY*( 4) C 3 0.00007 1.62588 36. RY*( 1) C 4 0.00444 1.31874 37. RY*( 2) C 4 0.00116 1.28095 38. RY*( 3) C 4 0.00105 1.03269 39. RY*( 4) C 4 0.00005 1.66652 40. RY*( 1) C 5 0.00322 1.40906 41. RY*( 2) C 5 0.00268 1.05421 42. RY*( 3) C 5 0.00139 1.26490 43. RY*( 4) C 5 0.00024 1.76630 44. RY*( 1) C 6 0.00425 1.33523 45. RY*( 2) C 6 0.00143 1.02573 46. RY*( 3) C 6 0.00084 1.40267 47. RY*( 4) C 6 0.00008 1.71995 48. RY*( 1) H 7 0.00252 1.01118 49. RY*( 1) H 8 0.00112 0.92242 50. RY*( 1) H 9 0.00067 0.89361 51. RY*( 1) H 10 0.00048 0.93546 52. RY*( 1) H 11 0.00077 0.96903 53. RY*( 1) H 12 0.00308 1.07328 54. RY*( 1) H 13 0.00074 0.93963 55. RY*( 1) H 14 0.00075 0.97079 56. RY*( 1) H 15 0.00072 0.95915 57. RY*( 1) H 16 0.00067 0.94076 58. BD*( 1) C 1 - C 2 0.01029 0.77454 59. BD*( 1) C 1 - C 6 0.17876 0.20273 63(v),68(v),60(g),46(g) 60. BD*( 1) C 1 - H 7 0.01099 0.64562 61. BD*( 1) C 1 - H 12 0.01137 0.63890 62. BD*( 1) C 2 - C 3 0.01160 0.84470 63. BD*( 2) C 2 - C 3 0.10577 0.20466 59(v),68(r),60(v) 64. BD*( 1) C 2 - H 8 0.01512 0.74988 65. BD*( 1) C 3 - H 13 0.00516 0.71789 66. BD*( 1) C 3 - H 14 0.00704 0.71106 67. BD*( 1) C 4 - C 5 0.00853 0.79765 68. BD*( 2) C 4 - C 5 0.13992 0.18272 59(v),63(r) 69. BD*( 1) C 4 - H 15 0.00618 0.70548 70. BD*( 1) C 4 - H 16 0.00388 0.70938 71. BD*( 1) C 5 - C 6 0.00892 0.71121 72. BD*( 1) C 5 - H 9 0.00978 0.75561 73. BD*( 1) C 6 - H 10 0.00418 0.71154 74. BD*( 1) C 6 - H 11 0.00679 0.69884 ------------------------------- Total Lewis 45.40075 ( 98.6973%) Valence non-Lewis 0.54428 ( 1.1832%) Rydberg non-Lewis 0.05497 ( 0.1195%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Mar 08 15:33:44 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