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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 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\boat&chair\product_optfre_631G.chk ------------------------------------------- # opt=qst2 b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- reactant_boat_optfre_631G ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.32913 -2.74453 -0.33192 C -1.32586 -1.49656 0.138 C -0.54241 -0.35141 -0.44287 C 0.48714 0.23385 0.55425 C 0.23621 -0.65568 1.74099 C 1.13356 -1.47131 2.29577 H -1.91245 -3.53271 0.13686 H -1.92174 -1.26277 1.02255 H -0.77375 -0.62066 2.15443 H 2.15186 -1.542 1.91773 H 0.88951 -2.09662 3.15055 H -0.74985 -3.02597 -1.20946 H -1.22792 0.45503 -0.7414 H -0.02655 -0.67974 -1.3548 H 1.51968 0.17702 0.18525 H 0.28514 1.29436 0.7638 -------------- product_optfre -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.35927 0.13546 -0.70405 C 1.85369 -0.01384 -0.62034 C 2.57855 -0.90158 -1.30207 C 1.74446 -1.58292 1.88276 C 1.34001 -0.43345 1.34109 C -0.02481 -0.17828 0.76251 H 0.04582 1.14914 -0.99316 H 2.35967 0.66314 0.07093 H 2.04055 0.40246 1.28945 H -0.69808 -1.04087 0.85295 H -0.5375 0.67265 1.23416 H -0.10187 -0.55385 -1.42358 H 3.65805 -0.96564 -1.19336 H 2.119 -1.59806 -2.00105 H 1.08297 -2.44436 1.95486 H 2.74861 -1.70852 2.27918 Iteration 1 RMS(Cart)= 0.11033394 RMS(Int)= 0.91734724 Iteration 2 RMS(Cart)= 0.05806655 RMS(Int)= 0.90917398 Iteration 3 RMS(Cart)= 0.05179187 RMS(Int)= 0.90523260 Iteration 4 RMS(Cart)= 0.04819633 RMS(Int)= 0.90415686 Iteration 5 RMS(Cart)= 0.04301503 RMS(Int)= 0.90543818 Iteration 6 RMS(Cart)= 0.03815966 RMS(Int)= 0.90846876 Iteration 7 RMS(Cart)= 0.03472111 RMS(Int)= 0.91206686 Iteration 8 RMS(Cart)= 0.02416902 RMS(Int)= 0.91398470 Iteration 9 RMS(Cart)= 0.02379764 RMS(Int)= 0.91530532 Iteration 10 RMS(Cart)= 0.01272563 RMS(Int)= 0.91626334 Iteration 11 RMS(Cart)= 0.00096988 RMS(Int)= 0.91664980 Iteration 12 RMS(Cart)= 0.00044662 RMS(Int)= 0.91680047 Iteration 13 RMS(Cart)= 0.00023945 RMS(Int)= 0.91686236 Iteration 14 RMS(Cart)= 0.00014060 RMS(Int)= 0.91688981 Iteration 15 RMS(Cart)= 0.00008641 RMS(Int)= 0.91690307 Iteration 16 RMS(Cart)= 0.00005410 RMS(Int)= 0.91691003 Iteration 17 RMS(Cart)= 0.00003410 RMS(Int)= 0.91691392 Iteration 18 RMS(Cart)= 0.00002155 RMS(Int)= 0.91691621 Iteration 19 RMS(Cart)= 0.00001364 RMS(Int)= 0.91691759 Iteration 20 RMS(Cart)= 0.00000863 RMS(Int)= 0.91691845 Iteration 21 RMS(Cart)= 0.00000546 RMS(Int)= 0.91691898 Iteration 22 RMS(Cart)= 0.00000346 RMS(Int)= 0.91691932 Iteration 23 RMS(Cart)= 0.00000219 RMS(Int)= 0.91691953 Iteration 24 RMS(Cart)= 0.00000139 RMS(Int)= 0.91691966 Iteration 25 RMS(Cart)= 0.00000088 RMS(Int)= 0.91691974 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.91691980 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.91691983 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.91691985 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.91691987 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.91691987 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.91691988 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.91691988 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.91691989 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.91691989 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6689 0.1613 0.1490 0.9237 2 7.2183 5.1114 -2.1464 -2.1069 0.9816 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.6785 -0.1613 -0.1640 1.0170 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 4.5999 1.7139 1.6744 0.9770 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.6920 -0.1613 -0.1505 0.9331 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.6780 0.1613 0.1580 0.9799 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.9813 1.3507 0.3820 0.3694 0.9669 18 2.1270 2.1077 -0.0782 -0.0193 0.2471 19 2.1232 2.1095 -0.0751 -0.0137 0.1824 20 1.8661 1.8132 0.0392 -0.0529 -1.3475 21 1.8730 1.8281 0.0488 -0.0450 -0.9207 22 2.0329 2.0227 -0.0857 -0.0102 0.1196 23 2.1867 2.1835 0.0000 -0.0031 24 2.0766 2.0510 -0.0284 -0.0256 0.9021 25 2.0198 2.0486 0.0284 0.0288 1.0149 26 1.9665 1.5130 -0.4506 -0.4535 1.0064 27 1.9160 2.0812 0.1055 0.1651 1.5652 28 1.9154 2.0448 0.1039 0.1294 1.2452 29 1.8883 1.8747 -0.0886 -0.0135 0.1529 30 1.9130 2.0139 0.0205 0.1009 4.9218 31 1.8616 1.9022 0.0857 0.0406 0.4741 32 1.7453 1.4234 -0.3400 -0.3219 0.9467 33 1.9707 2.0416 -0.0084 0.0709 34 1.9446 1.8993 -0.1168 -0.0452 0.3873 35 1.9730 2.0660 0.0751 0.0930 1.2386 36 1.9707 2.0908 0.0782 0.1201 1.5366 37 1.8616 1.8982 0.0857 0.0366 0.4271 38 2.1867 2.1914 0.0000 0.0047 39 2.0198 2.0464 0.0284 0.0265 0.9348 40 2.0766 2.0455 -0.0284 -0.0312 1.0972 41 1.0284 1.3909 0.3584 0.3625 1.0113 42 1.9205 1.8544 0.0251 -0.0660 -2.6271 43 1.7767 1.7610 0.0839 -0.0157 -0.1875 44 2.1232 2.0979 -0.0751 -0.0253 0.3366 45 2.1270 2.1147 -0.0782 -0.0123 0.1573 46 2.0329 2.0229 -0.0857 -0.0100 0.1172 47 1.5667 1.8182 0.2510 0.2515 1.0020 48 -1.5606 -1.3159 0.2508 0.2446 0.9754 49 3.1340 -2.7405 -2.6402 -5.8744 2.2250 50 0.0067 0.4086 0.5012 0.4019 0.8018 51 -0.0125 0.0766 -0.0093 0.0890 52 -3.1397 -3.0576 3.1321 0.0821 0.0262 53 -0.0484 -0.0204 0.0242 0.0280 1.1578 54 -2.0663 -2.0914 -0.0175 -0.0251 1.4276 55 2.0505 2.0748 0.0184 0.0243 1.3217 56 -2.0977 -2.0971 0.0052 0.0006 57 2.1675 2.1151 -0.0365 -0.0524 1.4360 58 0.0012 -0.0019 -0.0006 -0.0031 59 1.9923 2.0565 0.0546 0.0642 1.1772 60 -0.0257 -0.0145 0.0128 0.0112 0.8717 61 -2.1920 -2.1315 0.0487 0.0605 1.2413 62 -2.0687 -1.8903 0.1744 0.1784 1.0230 63 2.1088 2.5057 -2.6214 0.3969 -0.1514 64 0.0681 0.1507 -0.0278 0.0826 -2.9683 65 1.0590 1.2439 0.1742 0.1849 1.0615 66 -1.0467 -0.6433 0.5200 0.4034 0.7758 67 -3.0874 -2.9983 3.1136 0.0891 0.0286 68 0.0000 -0.0011 0.0000 -0.0011 69 2.1014 2.0517 -0.0466 -0.0497 1.0667 70 -2.0872 -2.0727 -0.0219 0.0145 -0.6644 71 2.1216 2.0872 0.0047 -0.0344 72 -2.0602 -2.1432 -0.0419 -0.0830 1.9811 73 0.0343 0.0156 -0.0172 -0.0187 1.0925 74 -2.1381 -2.0710 0.0650 0.0672 1.0332 75 -0.0367 -0.0182 0.0184 0.0185 1.0086 76 2.0578 2.1406 0.0431 0.0828 1.9203 77 2.0687 1.8985 -0.1744 -0.1702 0.9758 78 -1.0590 -1.2460 -0.1742 -0.1871 1.0738 79 -0.0311 -0.1291 0.0093 -0.0980 80 3.1244 3.0096 -3.1321 -0.1148 0.0367 81 -2.1464 -2.5187 2.6402 -0.3723 -0.1410 82 1.0091 0.6199 -0.5012 -0.3892 0.7765 83 -1.6569 -1.8737 -0.2059 -0.2168 1.0529 84 0.0125 -0.0777 0.0093 -0.0902 85 -3.1340 2.7239 2.6402 5.8578 2.2187 86 1.4704 1.2709 -0.2057 -0.1995 0.9700 87 3.1397 3.0668 -3.1321 -0.0729 0.0233 88 -0.0067 -0.4148 -0.5012 -0.4081 0.8142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4123 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.7048 3.8198 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4174 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.4342 1.5481 3.362 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4246 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4171 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 77.3876 56.2246 100.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7632 121.8701 112.9112 estimate D2E/DX2 ! ! A3 A(2,1,12) 120.8666 121.6516 113.0432 estimate D2E/DX2 ! ! A4 A(6,1,7) 103.8913 106.92 111.4155 estimate D2E/DX2 ! ! A5 A(6,1,12) 104.7406 107.3175 112.9151 estimate D2E/DX2 ! ! A6 A(7,1,12) 115.8907 116.4778 106.6601 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.1066 125.2867 125.2867 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.5136 118.9815 115.7271 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.3785 115.7271 118.9815 estimate D2E/DX2 ! ! A10 A(2,3,4) 86.69 112.672 61.0378 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.2423 109.7814 121.8701 estimate D2E/DX2 ! ! A12 A(2,3,14) 117.157 109.7419 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 107.4135 108.1899 98.0317 estimate D2E/DX2 ! ! A14 A(4,3,14) 115.3895 109.6058 111.956 estimate D2E/DX2 ! ! A15 A(13,3,14) 108.9872 106.6601 116.4778 estimate D2E/DX2 ! ! A16 A(3,4,5) 81.5563 100.0 61.0378 estimate D2E/DX2 ! ! A17 A(3,4,15) 116.9777 112.9151 111.956 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.8234 111.4155 98.0317 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.3744 113.0432 121.6516 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.7944 112.9112 121.8701 estimate D2E/DX2 ! ! A21 A(15,4,16) 108.7566 106.6601 116.4778 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.5555 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.2482 115.7271 118.9815 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.1961 118.9815 115.7271 estimate D2E/DX2 ! ! A25 A(1,6,5) 79.6951 58.9251 100.0 estimate D2E/DX2 ! ! A26 A(1,6,10) 106.2499 110.0342 112.9151 estimate D2E/DX2 ! ! A27 A(1,6,11) 100.8977 101.7994 111.4155 estimate D2E/DX2 ! ! A28 A(5,6,10) 120.2029 121.6516 113.0432 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.1654 121.8701 112.9112 estimate D2E/DX2 ! ! A30 A(10,6,11) 115.9025 116.4778 106.6601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 104.1761 89.7667 118.5281 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -75.3982 -89.4131 -60.6754 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -157.0165 179.564 -122.9796 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 23.4092 0.3843 57.8168 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 4.387 -0.714 -1.7805 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -175.1872 -179.8938 179.016 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.1671 -2.7715 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -119.826 -118.3907 -120.4014 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 118.8759 117.4853 119.5895 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -120.1529 -120.19 -119.5895 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 121.1883 124.1909 120.009 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.1099 0.0669 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 117.8289 114.148 120.4014 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.8299 -1.4711 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -122.1281 -125.5952 -120.009 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -108.3046 -118.5281 -98.5416 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 143.5658 120.8236 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 8.6337 3.9021 0.714 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 71.2702 60.6754 80.6381 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -36.8594 -59.9729 -0.3843 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -171.7915 -176.8944 179.8938 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -0.0636 0.0 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 117.552 120.4014 115.0587 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -118.7566 -119.5895 -122.0966 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 119.5852 121.5559 122.0966 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -122.7992 -118.0427 -122.8446 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.8922 1.9664 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -118.6592 -122.5067 -115.0587 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -1.0436 -2.1053 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 122.6478 117.9038 122.8446 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 108.7764 118.5281 98.5416 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -71.3929 -60.6754 -80.6381 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -7.3949 -1.7805 -0.714 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 172.4358 179.016 -179.8938 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -144.3131 -122.9796 179.564 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 35.5175 57.8168 0.3843 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -107.3541 -94.9316 -118.5281 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -4.4537 0.714 1.7805 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 156.0653 -179.564 122.9796 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 72.8152 84.2481 60.6754 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 175.7155 179.8938 -179.016 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.7655 -0.3843 -57.8168 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913278 -2.724033 0.082834 2 6 0 -1.229713 -1.349717 0.159166 3 6 0 -0.866696 -0.374956 -0.803682 4 6 0 0.719891 0.457425 0.844075 5 6 0 0.167838 -0.611691 1.606698 6 6 0 0.834308 -1.817725 1.937722 7 1 0 -1.508032 -3.465641 0.622791 8 1 0 -1.792261 -1.009306 1.030850 9 1 0 -0.854907 -0.490936 1.969443 10 1 0 1.833016 -2.020664 1.542039 11 1 0 0.536435 -2.408209 2.808279 12 1 0 -0.286064 -3.111166 -0.724568 13 1 0 -1.561813 0.438375 -1.028568 14 1 0 -0.426989 -0.735459 -1.737418 15 1 0 1.779518 0.413263 0.578730 16 1 0 0.462182 1.490727 1.091343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412339 0.000000 3 C 2.511224 1.417398 0.000000 4 C 3.656283 2.745145 2.434178 0.000000 5 C 2.820099 2.143170 2.633673 1.424558 0.000000 6 C 2.704822 2.764503 3.534161 2.526947 1.417137 7 H 1.093283 2.183928 3.463881 4.516974 3.452773 8 H 2.147472 1.091866 2.150483 2.914978 2.081271 9 H 2.923940 2.038403 2.775575 2.155419 1.091866 10 H 3.188438 3.426780 3.936904 2.804840 2.182248 11 H 3.103137 3.355217 4.375975 3.479024 2.192519 12 H 1.093237 2.184986 2.798257 4.025845 3.447927 13 H 3.414182 2.172159 1.093283 2.951835 3.322492 14 H 2.739383 2.149119 1.093237 3.066335 3.398859 15 H 4.164095 3.512777 3.087847 1.093237 2.169046 16 H 4.546777 3.435052 2.972845 1.093283 2.184580 6 7 8 9 10 6 C 0.000000 7 H 3.151385 0.000000 8 H 2.893929 2.506169 0.000000 9 H 2.148213 3.330002 1.424183 0.000000 10 H 1.093237 3.754408 3.798263 3.122126 0.000000 11 H 1.093283 3.174014 3.246385 2.513048 1.853288 12 H 3.164809 1.853169 3.125371 3.800906 3.288952 13 H 4.430605 4.239247 2.527862 3.217360 4.917292 14 H 4.033463 3.767378 3.098753 3.739482 4.184999 15 H 2.778055 5.084862 3.871140 3.113174 2.618173 16 H 3.435213 5.354145 3.366948 2.536291 3.796338 11 12 13 14 15 11 H 0.000000 12 H 3.694815 0.000000 13 H 5.217957 3.784072 0.000000 14 H 4.938587 2.586448 1.779939 0.000000 15 H 3.804845 4.287985 3.707901 3.398937 0.000000 16 H 4.260879 5.003481 3.114164 3.707885 1.777379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566974 1.011992 0.205929 2 6 0 -1.070184 -0.152380 -0.420282 3 6 0 -0.959299 -1.424573 0.194734 4 6 0 1.447079 -1.057739 0.195780 5 6 0 1.049406 0.164657 -0.418199 6 6 0 1.102785 1.445622 0.185584 7 1 0 -1.971363 1.836669 -0.387068 8 1 0 -0.739268 -0.065368 -1.457151 9 1 0 0.673894 0.110823 -1.442047 10 1 0 1.403976 1.548529 1.231462 11 1 0 1.159976 2.354385 -0.419517 12 1 0 -1.839844 1.006553 1.264551 13 1 0 -1.153069 -2.322838 -0.397585 14 1 0 -1.415756 -1.543521 1.180972 15 1 0 1.941524 -1.013125 1.169793 16 1 0 1.923048 -1.837582 -0.404692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3086100 3.4459125 2.1951884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6470395914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758311. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.439931264 A.U. after 16 cycles Convg = 0.5005D-08 -V/T = 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19155 -10.19105 -10.19102 -10.18754 -10.18650 Alpha occ. eigenvalues -- -10.18158 -0.80505 -0.74776 -0.67168 -0.64552 Alpha occ. eigenvalues -- -0.59075 -0.52224 -0.47607 -0.44228 -0.42887 Alpha occ. eigenvalues -- -0.40652 -0.38213 -0.37725 -0.36330 -0.34178 Alpha occ. eigenvalues -- -0.31826 -0.20083 -0.19433 Alpha virt. eigenvalues -- -0.04215 -0.02223 0.07936 0.11421 0.12213 Alpha virt. eigenvalues -- 0.14332 0.15716 0.16788 0.16941 0.17659 Alpha virt. eigenvalues -- 0.18548 0.20750 0.26940 0.28940 0.34141 Alpha virt. eigenvalues -- 0.35358 0.39839 0.46577 0.47641 0.53809 Alpha virt. eigenvalues -- 0.55974 0.56550 0.57651 0.58550 0.62621 Alpha virt. eigenvalues -- 0.63296 0.63498 0.64764 0.72346 0.74152 Alpha virt. eigenvalues -- 0.78928 0.79450 0.81493 0.85242 0.85743 Alpha virt. eigenvalues -- 0.86497 0.87539 0.88773 0.92128 0.92556 Alpha virt. eigenvalues -- 0.92587 0.96354 0.97435 0.97778 1.13103 Alpha virt. eigenvalues -- 1.13693 1.19062 1.22380 1.25858 1.33091 Alpha virt. eigenvalues -- 1.38736 1.46822 1.52296 1.58458 1.72467 Alpha virt. eigenvalues -- 1.73822 1.78781 1.82856 1.85402 1.89495 Alpha virt. eigenvalues -- 1.93323 1.97003 1.97500 1.99124 2.05231 Alpha virt. eigenvalues -- 2.08201 2.10988 2.17594 2.24829 2.26775 Alpha virt. eigenvalues -- 2.29887 2.35981 2.39558 2.40752 2.50236 Alpha virt. eigenvalues -- 2.52330 2.53186 2.75536 2.76517 2.83404 Alpha virt. eigenvalues -- 2.85517 4.12035 4.20364 4.25225 4.33350 Alpha virt. eigenvalues -- 4.44517 4.64805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092693 0.607693 -0.042579 -0.002744 -0.026419 0.006623 2 C 0.607693 4.889040 0.537269 -0.035506 -0.128914 -0.029502 3 C -0.042579 0.537269 5.134216 0.079213 -0.040151 -0.005466 4 C -0.002744 -0.035506 0.079213 5.111192 0.538656 -0.042068 5 C -0.026419 -0.128914 -0.040151 0.538656 4.888330 0.607290 6 C 0.006623 -0.029502 -0.005466 -0.042068 0.607290 5.111384 7 H 0.363950 -0.025862 0.004345 -0.000066 0.000105 0.001349 8 H -0.052249 0.392642 -0.060303 0.002992 -0.038083 0.000344 9 H 0.000757 -0.033457 0.000150 -0.057426 0.388346 -0.054994 10 H -0.000044 0.000051 0.000377 -0.008568 -0.034727 0.369812 11 H 0.001564 -0.000287 -0.000020 0.004137 -0.025439 0.364957 12 H 0.369557 -0.034047 -0.008697 0.000366 -0.000196 -0.000266 13 H 0.003764 -0.027360 0.364875 -0.001806 -0.000309 0.000029 14 H -0.009119 -0.036346 0.368630 0.000139 0.000339 0.000366 15 H 0.000268 0.000447 -0.000423 0.367766 -0.035299 -0.008354 16 H -0.000020 -0.000080 -0.001802 0.365055 -0.026437 0.003685 7 8 9 10 11 12 1 C 0.363950 -0.052249 0.000757 -0.000044 0.001564 0.369557 2 C -0.025862 0.392642 -0.033457 0.000051 -0.000287 -0.034047 3 C 0.004345 -0.060303 0.000150 0.000377 -0.000020 -0.008697 4 C -0.000066 0.002992 -0.057426 -0.008568 0.004137 0.000366 5 C 0.000105 -0.038083 0.388346 -0.034727 -0.025439 -0.000196 6 C 0.001349 0.000344 -0.054994 0.369812 0.364957 -0.000266 7 H 0.558398 -0.005679 0.000276 0.000102 -0.000288 -0.041576 8 H -0.005679 0.640021 -0.027586 -0.000213 0.000455 0.005274 9 H 0.000276 -0.027586 0.646073 0.005378 -0.005620 -0.000178 10 H 0.000102 -0.000213 0.005378 0.565041 -0.041545 -0.000419 11 H -0.000288 0.000455 -0.005620 -0.041545 0.558487 0.000119 12 H -0.041576 0.005274 -0.000178 -0.000419 0.000119 0.561726 13 H -0.000209 -0.006032 0.000422 0.000002 -0.000001 -0.000017 14 H 0.000030 0.005736 -0.000233 -0.000047 0.000004 0.005533 15 H 0.000002 -0.000233 0.005569 0.005342 0.000011 -0.000044 16 H 0.000000 0.000298 -0.005838 -0.000022 -0.000195 0.000001 13 14 15 16 1 C 0.003764 -0.009119 0.000268 -0.000020 2 C -0.027360 -0.036346 0.000447 -0.000080 3 C 0.364875 0.368630 -0.000423 -0.001802 4 C -0.001806 0.000139 0.367766 0.365055 5 C -0.000309 0.000339 -0.035299 -0.026437 6 C 0.000029 0.000366 -0.008354 0.003685 7 H -0.000209 0.000030 0.000002 0.000000 8 H -0.006032 0.005736 -0.000233 0.000298 9 H 0.000422 -0.000233 0.005569 -0.005838 10 H 0.000002 -0.000047 0.005342 -0.000022 11 H -0.000001 0.000004 0.000011 -0.000195 12 H -0.000017 0.005533 -0.000044 0.000001 13 H 0.566039 -0.046999 0.000204 -0.000580 14 H -0.046999 0.571373 -0.000585 0.000189 15 H 0.000204 -0.000585 0.570944 -0.048289 16 H -0.000580 0.000189 -0.048289 0.565045 Mulliken atomic charges: 1 1 C -0.313696 2 C -0.075780 3 C -0.329635 4 C -0.321332 5 C -0.067094 6 C -0.325190 7 H 0.145120 8 H 0.142614 9 H 0.138361 10 H 0.139481 11 H 0.143660 12 H 0.142863 13 H 0.147978 14 H 0.140990 15 H 0.142673 16 H 0.148987 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025713 2 C 0.066834 3 C -0.040667 4 C -0.029672 5 C 0.071267 6 C -0.042049 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 627.7352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0793 Y= 0.1140 Z= -0.4375 Tot= 0.4590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2620 YY= -37.1710 ZZ= -36.1246 XY= -0.9174 XZ= 0.0230 YZ= 0.2328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4095 YY= 0.6815 ZZ= 1.7279 XY= -0.9174 XZ= 0.0230 YZ= 0.2328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8785 YYY= 1.5016 ZZZ= 0.0162 XYY= -0.9096 XXY= -1.5835 XXZ= 4.1895 XZZ= -0.2739 YZZ= 0.7694 YYZ= -3.0059 XYZ= 1.2017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.8210 YYYY= -336.4034 ZZZZ= -95.7966 XXXY= -14.3259 XXXZ= 0.8485 YYYX= 3.7322 YYYZ= 0.0872 ZZZX= -0.1616 ZZZY= 1.0002 XXYY= -115.7276 XXZZ= -82.4010 YYZZ= -72.5878 XXYZ= -0.3095 YYXZ= -0.1789 ZZXY= -0.0236 N-N= 2.226470395914D+02 E-N=-9.870649952516D+02 KE= 2.319980243532D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018986601 0.038563363 -0.008620468 2 6 -0.040970571 -0.059827210 -0.059817134 3 6 -0.003145660 -0.007818841 -0.000482913 4 6 -0.003788839 -0.014241153 0.008642101 5 6 0.076984351 -0.000197748 0.061496389 6 6 -0.009245113 0.045984467 -0.001469345 7 1 0.009228999 0.004940472 0.006475411 8 1 -0.020761618 -0.013814800 -0.026359554 9 1 0.026661842 0.011992012 0.021901294 10 1 -0.003991197 0.001989140 0.000724322 11 1 -0.006834716 -0.002047340 -0.010552050 12 1 -0.002150366 0.003586230 0.002643136 13 1 0.006035646 0.004624945 0.013241557 14 1 0.008609486 -0.000471300 0.006446643 15 1 -0.004156781 -0.008170752 -0.007016278 16 1 -0.013488863 -0.005091486 -0.007253111 ------------------------------------------------------------------- Cartesian Forces: Max 0.076984351 RMS 0.023622097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061480262 RMS 0.019281517 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 --- 0.00694 0.01758 0.01813 0.01892 0.03172 Eigenvalues --- 0.03283 0.03413 0.03843 0.04614 0.04866 Eigenvalues --- 0.04907 0.05082 0.05506 0.05856 0.07257 Eigenvalues --- 0.07464 0.07865 0.08192 0.08359 0.08632 Eigenvalues --- 0.08834 0.10170 0.10491 0.12472 0.15996 Eigenvalues --- 0.16000 0.17402 0.21905 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38446 0.40907 Eigenvalues --- 0.42126 0.430151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D26 D30 D27 D14 1 0.23666 0.23007 0.22921 0.22262 0.21788 D15 D11 D23 D12 D28 1 0.21564 0.21422 0.21296 0.21198 0.20922 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04971 -0.04971 0.02784 0.04614 2 R2 -0.66051 0.66051 0.00107 0.01758 3 R3 0.00373 -0.00373 -0.01217 0.01813 4 R4 0.00274 -0.00274 0.01208 0.01892 5 R5 -0.04973 0.04973 0.02971 0.03172 6 R6 0.00000 0.00000 -0.02315 0.03283 7 R7 0.52772 -0.52772 0.03057 0.03413 8 R8 -0.00373 0.00373 0.00438 0.03843 9 R9 -0.00274 0.00274 -0.00019 0.00694 10 R10 -0.04961 0.04961 0.00489 0.04866 11 R11 -0.00274 0.00274 -0.00367 0.04907 12 R12 -0.00373 0.00373 0.00546 0.05082 13 R13 0.04993 -0.04993 0.00069 0.05506 14 R14 0.00000 0.00000 -0.00556 0.05856 15 R15 0.00274 -0.00274 -0.00181 0.07257 16 R16 0.00373 -0.00373 -0.01045 0.07464 17 A1 0.11502 -0.11502 0.00253 0.07865 18 A2 -0.01206 0.01206 0.00593 0.08192 19 A3 -0.01095 0.01095 0.00118 0.08359 20 A4 0.00976 -0.00976 -0.00140 0.08632 21 A5 0.00666 -0.00666 -0.00386 0.08834 22 A6 -0.01804 0.01804 -0.02263 0.10170 23 A7 0.00084 -0.00084 -0.03431 0.10491 24 A8 -0.00907 0.00907 -0.00168 0.12472 25 A9 0.00823 -0.00823 0.00227 0.15996 26 A10 -0.13568 0.13568 0.00197 0.16000 27 A11 0.04299 -0.04299 0.00439 0.17402 28 A12 0.04072 -0.04072 0.03211 0.21905 29 A13 -0.02747 0.02747 0.00123 0.34434 30 A14 0.01134 -0.01134 -0.00032 0.34436 31 A15 0.02832 -0.02832 -0.00423 0.34436 32 A16 -0.10192 0.10192 -0.00035 0.34436 33 A17 0.00284 -0.00284 -0.00097 0.34441 34 A18 -0.03646 0.03646 -0.00012 0.34441 35 A19 0.03135 -0.03135 -0.00291 0.34441 36 A20 0.03366 -0.03366 -0.00120 0.34441 37 A21 0.02957 -0.02957 -0.00818 0.34598 38 A22 0.00092 -0.00092 -0.00733 0.34598 39 A23 0.00828 -0.00828 -0.00741 0.38446 40 A24 -0.00921 0.00921 -0.00122 0.40907 41 A25 0.10808 -0.10808 -0.00340 0.42126 42 A26 -0.00001 0.00001 -0.04556 0.43015 43 A27 0.02354 -0.02354 0.000001000.00000 44 A28 -0.01231 0.01231 0.000001000.00000 45 A29 -0.01307 0.01307 0.000001000.00000 46 A30 -0.01798 0.01798 0.000001000.00000 47 D1 0.07232 -0.07232 0.000001000.00000 48 D2 0.07220 -0.07220 0.000001000.00000 49 D3 0.15066 -0.15066 0.000001000.00000 50 D4 0.15054 -0.15054 0.000001000.00000 51 D5 -0.00216 0.00216 0.000001000.00000 52 D6 -0.00229 0.00229 0.000001000.00000 53 D7 0.00770 -0.00770 0.000001000.00000 54 D8 -0.00462 0.00462 0.000001000.00000 55 D9 0.00468 -0.00468 0.000001000.00000 56 D10 0.00310 -0.00310 0.000001000.00000 57 D11 -0.00922 0.00922 0.000001000.00000 58 D12 0.00007 -0.00007 0.000001000.00000 59 D13 0.01592 -0.01592 0.000001000.00000 60 D14 0.00359 -0.00359 0.000001000.00000 61 D15 0.01289 -0.01289 0.000001000.00000 62 D16 0.04905 -0.04905 0.000001000.00000 63 D17 0.15281 -0.15281 0.000001000.00000 64 D18 -0.00413 0.00413 0.000001000.00000 65 D19 0.04911 -0.04911 0.000001000.00000 66 D20 0.15287 -0.15287 0.000001000.00000 67 D21 -0.00407 0.00407 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 -0.01504 0.01504 0.000001000.00000 70 D24 -0.00361 0.00361 0.000001000.00000 71 D25 -0.00226 0.00226 0.000001000.00000 72 D26 -0.01730 0.01730 0.000001000.00000 73 D27 -0.00588 0.00588 0.000001000.00000 74 D28 0.02112 -0.02112 0.000001000.00000 75 D29 0.00609 -0.00609 0.000001000.00000 76 D30 0.01751 -0.01751 0.000001000.00000 77 D31 -0.04888 0.04888 0.000001000.00000 78 D32 -0.04932 0.04932 0.000001000.00000 79 D33 -0.00135 0.00135 0.000001000.00000 80 D34 -0.00180 0.00180 0.000001000.00000 81 D35 -0.14666 0.14666 0.000001000.00000 82 D36 -0.14710 0.14710 0.000001000.00000 83 D37 -0.05856 0.05856 0.000001000.00000 84 D38 0.00212 -0.00212 0.000001000.00000 85 D39 -0.15121 0.15121 0.000001000.00000 86 D40 -0.05814 0.05814 0.000001000.00000 87 D41 0.00254 -0.00254 0.000001000.00000 88 D42 -0.15079 0.15079 0.000001000.00000 RFO step: Lambda0=5.922558012D-02 Lambda=-5.33437621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.03637448 RMS(Int)= 0.00196841 Iteration 2 RMS(Cart)= 0.00278649 RMS(Int)= 0.00021715 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00021715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66893 -0.06137 0.00000 0.00699 0.00708 2.67602 R2 5.11137 0.05827 0.00000 -0.18006 -0.18014 4.93123 R3 2.06601 -0.00517 0.00000 0.00025 0.00025 2.06625 R4 2.06592 -0.00446 0.00000 0.00005 0.00005 2.06597 R5 2.67849 -0.01682 0.00000 -0.01933 -0.01924 2.65925 R6 2.06333 -0.01466 0.00000 -0.00285 -0.00285 2.06048 R7 4.59993 0.03758 0.00000 0.21817 0.21824 4.81817 R8 2.06601 -0.00313 0.00000 -0.00186 -0.00186 2.06414 R9 2.06592 -0.00188 0.00000 -0.00129 -0.00129 2.06463 R10 2.69202 -0.02943 0.00000 -0.02146 -0.02157 2.67046 R11 2.06592 -0.00199 0.00000 -0.00131 -0.00131 2.06461 R12 2.06601 -0.00328 0.00000 -0.00189 -0.00189 2.06411 R13 2.67800 -0.06148 0.00000 0.00676 0.00669 2.68469 R14 2.06333 -0.01637 0.00000 -0.00318 -0.00318 2.06015 R15 2.06592 -0.00429 0.00000 0.00008 0.00008 2.06600 R16 2.06601 -0.00543 0.00000 0.00020 0.00020 2.06620 A1 1.35067 0.01956 0.00000 0.05193 0.05193 1.40260 A2 2.10771 -0.00169 0.00000 -0.00510 -0.00590 2.10182 A3 2.10952 -0.00332 0.00000 -0.00469 -0.00502 2.10451 A4 1.81324 0.00603 0.00000 0.00578 0.00593 1.81917 A5 1.82807 -0.02558 0.00000 -0.00912 -0.00913 1.81894 A6 2.02267 0.00478 0.00000 -0.00541 -0.00565 2.01703 A7 2.18352 0.02898 0.00000 0.00626 0.00635 2.18987 A8 2.05100 -0.01864 0.00000 -0.00759 -0.00765 2.04335 A9 2.04864 -0.01043 0.00000 0.00128 0.00122 2.04986 A10 1.51303 0.02354 0.00000 -0.03306 -0.03294 1.48008 A11 2.08117 -0.00538 0.00000 0.01323 0.01262 2.09379 A12 2.04478 -0.00459 0.00000 0.01149 0.01089 2.05567 A13 1.87472 0.00373 0.00000 -0.00962 -0.00954 1.86518 A14 2.01393 -0.03027 0.00000 -0.01026 -0.01012 2.00380 A15 1.90219 0.01070 0.00000 0.01389 0.01354 1.91572 A16 1.42343 0.02938 0.00000 -0.01979 -0.01994 1.40349 A17 2.04165 -0.03093 0.00000 -0.01320 -0.01306 2.02858 A18 1.89933 0.00078 0.00000 -0.01345 -0.01333 1.88600 A19 2.06602 -0.00857 0.00000 0.00768 0.00731 2.07334 A20 2.09081 -0.00566 0.00000 0.00972 0.00937 2.10018 A21 1.89816 0.01301 0.00000 0.01460 0.01424 1.91240 A22 2.19136 0.03057 0.00000 0.00680 0.00674 2.19809 A23 2.04637 -0.01536 0.00000 -0.00045 -0.00043 2.04594 A24 2.04546 -0.01518 0.00000 -0.00634 -0.00632 2.03914 A25 1.39094 0.01917 0.00000 0.04898 0.04874 1.43968 A26 1.85441 -0.02606 0.00000 -0.01153 -0.01152 1.84289 A27 1.76100 0.00647 0.00000 0.01083 0.01117 1.77216 A28 2.09794 -0.00308 0.00000 -0.00520 -0.00541 2.09253 A29 2.11474 -0.00153 0.00000 -0.00548 -0.00636 2.10838 A30 2.02288 0.00445 0.00000 -0.00531 -0.00556 2.01732 D1 1.81822 -0.03674 0.00000 -0.00022 -0.00023 1.81799 D2 -1.31595 -0.02330 0.00000 0.00847 0.00841 -1.30754 D3 -2.74046 -0.01835 0.00000 0.03672 0.03665 -2.70380 D4 0.40857 -0.00491 0.00000 0.04540 0.04529 0.45386 D5 0.07657 -0.01829 0.00000 -0.01960 -0.01955 0.05702 D6 -3.05759 -0.00485 0.00000 -0.01092 -0.01091 -3.06850 D7 -0.02037 0.00000 0.00000 0.00275 0.00266 -0.01771 D8 -2.09136 -0.00250 0.00000 -0.00379 -0.00363 -2.09499 D9 2.07478 0.00005 0.00000 0.00182 0.00217 2.07695 D10 -2.09706 -0.00064 0.00000 0.00047 0.00006 -2.09700 D11 2.11513 -0.00314 0.00000 -0.00606 -0.00623 2.10890 D12 -0.00192 -0.00059 0.00000 -0.00045 -0.00043 -0.00235 D13 2.05650 0.00283 0.00000 0.00806 0.00787 2.06437 D14 -0.01449 0.00032 0.00000 0.00152 0.00157 -0.01291 D15 -2.13154 0.00287 0.00000 0.00713 0.00737 -2.12416 D16 -1.89027 0.03580 0.00000 0.04165 0.04151 -1.84876 D17 2.50570 0.01874 0.00000 0.06997 0.07011 2.57580 D18 0.15069 0.01322 0.00000 0.01414 0.01396 0.16465 D19 1.24390 0.02234 0.00000 0.03294 0.03281 1.27671 D20 -0.64332 0.00528 0.00000 0.06126 0.06141 -0.58191 D21 -2.99833 -0.00024 0.00000 0.00543 0.00526 -2.99307 D22 -0.00111 0.00026 0.00000 -0.00032 -0.00027 -0.00138 D23 2.05167 0.00215 0.00000 -0.00280 -0.00276 2.04891 D24 -2.07269 -0.00280 0.00000 -0.00428 -0.00428 -2.07697 D25 2.08716 0.00272 0.00000 0.00170 0.00183 2.08898 D26 -2.14325 0.00461 0.00000 -0.00078 -0.00066 -2.14391 D27 0.01557 -0.00034 0.00000 -0.00225 -0.00218 0.01340 D28 -2.07099 -0.00073 0.00000 0.00558 0.00549 -2.06550 D29 -0.01821 0.00116 0.00000 0.00310 0.00301 -0.01521 D30 2.14061 -0.00379 0.00000 0.00162 0.00149 2.14210 D31 1.89851 -0.03428 0.00000 -0.04111 -0.04107 1.85744 D32 -1.24604 -0.02083 0.00000 -0.03223 -0.03212 -1.27816 D33 -0.12907 -0.01367 0.00000 -0.01636 -0.01624 -0.14530 D34 3.00957 -0.00022 0.00000 -0.00747 -0.00729 3.00228 D35 -2.51874 -0.01722 0.00000 -0.06738 -0.06755 -2.58629 D36 0.61990 -0.00377 0.00000 -0.05849 -0.05860 0.56130 D37 -1.87368 0.03793 0.00000 0.00616 0.00627 -1.86741 D38 -0.07773 0.01856 0.00000 0.02029 0.02026 -0.05747 D39 2.72385 0.01889 0.00000 -0.03596 -0.03577 2.68808 D40 1.27086 0.02449 0.00000 -0.00273 -0.00265 1.26821 D41 3.06681 0.00511 0.00000 0.01140 0.01134 3.07815 D42 -0.41479 0.00544 0.00000 -0.04486 -0.04470 -0.45948 Item Value Threshold Converged? Maximum Force 0.061480 0.000450 NO RMS Force 0.019282 0.000300 NO Maximum Displacement 0.085000 0.001800 NO RMS Displacement 0.038118 0.001200 NO Predicted change in Energy=-4.500830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876854 -2.712588 0.115289 2 6 0 -1.243656 -1.345039 0.139088 3 6 0 -0.910985 -0.393168 -0.842505 4 6 0 0.749162 0.470786 0.889055 5 6 0 0.181288 -0.597139 1.619833 6 6 0 0.809178 -1.839163 1.905231 7 1 0 -1.475085 -3.455717 0.649547 8 1 0 -1.820027 -1.000676 0.998214 9 1 0 -0.832891 -0.460565 1.995721 10 1 0 1.802673 -2.052817 1.502015 11 1 0 0.519703 -2.424381 2.782283 12 1 0 -0.241479 -3.104183 -0.683572 13 1 0 -1.597303 0.428040 -1.060907 14 1 0 -0.459964 -0.754225 -1.769812 15 1 0 1.805214 0.417458 0.614167 16 1 0 0.484461 1.503661 1.126089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416086 0.000000 3 C 2.509630 1.407215 0.000000 4 C 3.657392 2.798392 2.549668 0.000000 5 C 2.803291 2.186876 2.701439 1.413146 0.000000 6 C 2.609495 2.752734 3.549636 2.524298 1.420676 7 H 1.093413 2.183824 3.453061 4.519078 3.443326 8 H 2.144709 1.090361 2.140951 2.962743 2.134130 9 H 2.934206 2.097166 2.840100 2.143599 1.090185 10 H 3.088393 3.411545 3.951601 2.802531 2.182148 11 H 3.024283 3.355725 4.394517 3.466836 2.191946 12 H 1.093264 2.185341 2.796980 4.029259 3.430696 13 H 3.430164 2.169992 1.092298 3.051242 3.376499 14 H 2.750016 2.146424 1.092556 3.167366 3.453342 15 H 4.152054 3.553548 3.186965 1.092544 2.162847 16 H 4.544409 3.475004 3.069298 1.092283 2.179233 6 7 8 9 10 6 C 0.000000 7 H 3.067220 0.000000 8 H 2.904902 2.503553 0.000000 9 H 2.145952 3.345972 1.503721 0.000000 10 H 1.093282 3.665860 3.805886 3.118527 0.000000 11 H 1.093387 3.096997 3.268665 2.510928 1.850178 12 H 3.066929 1.850018 3.121692 3.810130 3.171863 13 H 4.441771 4.245487 2.516111 3.273671 4.927784 14 H 4.036551 3.765877 3.093942 3.795332 4.184581 15 H 2.784111 5.075736 3.911645 3.104709 2.624984 16 H 3.447750 5.353722 3.405689 2.519893 3.811501 11 12 13 14 15 11 H 0.000000 12 H 3.612987 0.000000 13 H 5.233366 3.802267 0.000000 14 H 4.946790 2.598068 1.787131 0.000000 15 H 3.798594 4.274931 3.792506 3.491020 0.000000 16 H 4.263066 5.003407 3.205254 3.791599 1.785018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491934 1.065244 0.199539 2 6 0 -1.092144 -0.143662 -0.420150 3 6 0 -1.056630 -1.406345 0.200030 4 6 0 1.471788 -1.077852 0.199960 5 6 0 1.077527 0.130113 -0.418393 6 6 0 1.093560 1.417880 0.181373 7 1 0 -1.880317 1.892874 -0.400245 8 1 0 -0.772114 -0.085695 -1.460874 9 1 0 0.723360 0.071026 -1.447751 10 1 0 1.382599 1.526959 1.230098 11 1 0 1.187037 2.319288 -0.430362 12 1 0 -1.758217 1.085239 1.259690 13 1 0 -1.259243 -2.306907 -0.383965 14 1 0 -1.506761 -1.499723 1.191162 15 1 0 1.953141 -1.034778 1.179806 16 1 0 1.917518 -1.880549 -0.391718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2968996 3.4092208 2.1782556 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0675024372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758311. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.448936629 A.U. after 15 cycles Convg = 0.4442D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010595829 0.031371490 -0.004112024 2 6 -0.036692389 -0.043615244 -0.060076553 3 6 -0.012054122 -0.017681009 -0.001425671 4 6 0.001265913 -0.015664900 0.020035101 5 6 0.069505817 0.009689113 0.049625578 6 6 -0.008891061 0.034242572 -0.005036609 7 1 0.008484217 0.005437593 0.006128324 8 1 -0.017178317 -0.011069920 -0.021027909 9 1 0.020997834 0.009483693 0.018203411 10 1 -0.004098485 0.001863654 0.000589387 11 1 -0.006494897 -0.000910032 -0.009726265 12 1 -0.002236983 0.003593384 0.002588845 13 1 0.007049184 0.005598729 0.013481963 14 1 0.008335812 -0.000251166 0.005973968 15 1 -0.003815096 -0.007384121 -0.006835939 16 1 -0.013581599 -0.004703836 -0.008385608 ------------------------------------------------------------------- Cartesian Forces: Max 0.069505817 RMS 0.020690603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048090701 RMS 0.016563169 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 --- -0.05981 0.00685 0.01778 0.01842 0.01982 Eigenvalues --- 0.03223 0.03345 0.03927 0.04178 0.04841 Eigenvalues --- 0.05086 0.05267 0.05376 0.05934 0.07334 Eigenvalues --- 0.07551 0.07850 0.08103 0.08151 0.08522 Eigenvalues --- 0.08669 0.10217 0.10681 0.12361 0.15985 Eigenvalues --- 0.15999 0.17428 0.21940 0.34432 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34557 0.34598 0.38510 0.39649 Eigenvalues --- 0.41064 0.429751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D20 D3 1 0.65607 -0.52283 -0.15803 -0.15790 -0.15509 D4 D42 D39 D35 D36 1 -0.15508 0.15490 0.15451 0.15232 0.15189 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05003 -0.05003 0.01162 -0.05981 2 R2 -0.65607 0.65607 -0.00011 0.00685 3 R3 0.00372 -0.00372 0.00002 0.01778 4 R4 0.00273 -0.00273 -0.00112 0.01842 5 R5 -0.04894 0.04894 -0.00392 0.01982 6 R6 0.00007 -0.00007 0.00016 0.03223 7 R7 0.52283 -0.52283 -0.00107 0.03345 8 R8 -0.00368 0.00368 -0.01004 0.03927 9 R9 -0.00270 0.00270 0.03928 0.04178 10 R10 -0.04968 0.04968 0.00203 0.04841 11 R11 -0.00270 0.00270 0.00588 0.05086 12 R12 -0.00367 0.00367 -0.00485 0.05267 13 R13 0.04956 -0.04956 -0.00119 0.05376 14 R14 0.00008 -0.00008 -0.00439 0.05934 15 R15 0.00273 -0.00273 0.00057 0.07334 16 R16 0.00372 -0.00372 -0.00602 0.07551 17 A1 0.11396 -0.11396 0.00256 0.07850 18 A2 -0.01610 0.01610 0.00168 0.08103 19 A3 -0.01397 0.01397 0.00071 0.08151 20 A4 0.01521 -0.01521 0.00168 0.08522 21 A5 0.01228 -0.01228 -0.00435 0.08669 22 A6 -0.02174 0.02174 -0.00857 0.10217 23 A7 0.00047 -0.00047 -0.03976 0.10681 24 A8 -0.00878 0.00878 -0.00228 0.12361 25 A9 0.00831 -0.00831 -0.00185 0.15985 26 A10 -0.13409 0.13409 0.00125 0.15999 27 A11 0.03969 -0.03969 0.00337 0.17428 28 A12 0.03837 -0.03837 0.02742 0.21940 29 A13 -0.03158 0.03158 -0.00322 0.34432 30 A14 0.00693 -0.00693 -0.00231 0.34434 31 A15 0.03081 -0.03081 0.00000 0.34436 32 A16 -0.10220 0.10220 -0.00028 0.34436 33 A17 -0.00146 0.00146 -0.00115 0.34440 34 A18 -0.04025 0.04025 -0.00180 0.34441 35 A19 0.02990 -0.02990 -0.00001 0.34441 36 A20 0.03171 -0.03171 -0.00047 0.34441 37 A21 0.03221 -0.03221 -0.00916 0.34557 38 A22 -0.00010 0.00010 -0.00042 0.34598 39 A23 0.00863 -0.00863 -0.00651 0.38510 40 A24 -0.00853 0.00853 -0.00243 0.39649 41 A25 0.10592 -0.10592 -0.00111 0.41064 42 A26 0.00565 -0.00565 -0.04009 0.42975 43 A27 0.02944 -0.02944 0.000001000.00000 44 A28 -0.01470 0.01470 0.000001000.00000 45 A29 -0.01763 0.01763 0.000001000.00000 46 A30 -0.02169 0.02169 0.000001000.00000 47 D1 0.07204 -0.07204 0.000001000.00000 48 D2 0.07203 -0.07203 0.000001000.00000 49 D3 0.15509 -0.15509 0.000001000.00000 50 D4 0.15508 -0.15508 0.000001000.00000 51 D5 -0.00792 0.00792 0.000001000.00000 52 D6 -0.00793 0.00793 0.000001000.00000 53 D7 0.00727 -0.00727 0.000001000.00000 54 D8 -0.00355 0.00355 0.000001000.00000 55 D9 0.00516 -0.00516 0.000001000.00000 56 D10 0.00240 -0.00240 0.000001000.00000 57 D11 -0.00841 0.00841 0.000001000.00000 58 D12 0.00029 -0.00029 0.000001000.00000 59 D13 0.01444 -0.01444 0.000001000.00000 60 D14 0.00363 -0.00363 0.000001000.00000 61 D15 0.01233 -0.01233 0.000001000.00000 62 D16 0.04750 -0.04750 0.000001000.00000 63 D17 0.15803 -0.15803 0.000001000.00000 64 D18 -0.01127 0.01127 0.000001000.00000 65 D19 0.04737 -0.04737 0.000001000.00000 66 D20 0.15790 -0.15790 0.000001000.00000 67 D21 -0.01140 0.01140 0.000001000.00000 68 D22 0.00016 -0.00016 0.000001000.00000 69 D23 -0.01432 0.01432 0.000001000.00000 70 D24 -0.00517 0.00517 0.000001000.00000 71 D25 -0.00030 0.00030 0.000001000.00000 72 D26 -0.01479 0.01479 0.000001000.00000 73 D27 -0.00564 0.00564 0.000001000.00000 74 D28 0.02034 -0.02034 0.000001000.00000 75 D29 0.00585 -0.00585 0.000001000.00000 76 D30 0.01500 -0.01500 0.000001000.00000 77 D31 -0.04797 0.04797 0.000001000.00000 78 D32 -0.04754 0.04754 0.000001000.00000 79 D33 0.00557 -0.00557 0.000001000.00000 80 D34 0.00601 -0.00601 0.000001000.00000 81 D35 -0.15232 0.15232 0.000001000.00000 82 D36 -0.15189 0.15189 0.000001000.00000 83 D37 -0.05782 0.05782 0.000001000.00000 84 D38 0.00790 -0.00790 0.000001000.00000 85 D39 -0.15451 0.15451 0.000001000.00000 86 D40 -0.05820 0.05820 0.000001000.00000 87 D41 0.00751 -0.00751 0.000001000.00000 88 D42 -0.15490 0.15490 0.000001000.00000 RFO step: Lambda0=2.176991487D-03 Lambda=-3.99964435D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06314102 RMS(Int)= 0.00489479 Iteration 2 RMS(Cart)= 0.00658198 RMS(Int)= 0.00032744 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00032738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67602 -0.04756 0.00000 -0.02142 -0.02136 2.65466 R2 4.93123 0.04425 0.00000 0.06484 0.06486 4.99609 R3 2.06625 -0.00535 0.00000 -0.00419 -0.00419 2.06206 R4 2.06597 -0.00448 0.00000 -0.00353 -0.00353 2.06244 R5 2.65925 -0.02529 0.00000 -0.02934 -0.02930 2.62995 R6 2.06048 -0.01098 0.00000 -0.00843 -0.00843 2.05205 R7 4.81817 0.04022 0.00000 0.24261 0.24259 5.06076 R8 2.06414 -0.00291 0.00000 -0.00315 -0.00315 2.06100 R9 2.06463 -0.00155 0.00000 -0.00173 -0.00173 2.06291 R10 2.67046 -0.03515 0.00000 -0.03698 -0.03702 2.63344 R11 2.06461 -0.00161 0.00000 -0.00176 -0.00176 2.06285 R12 2.06411 -0.00298 0.00000 -0.00318 -0.00318 2.06094 R13 2.68469 -0.04809 0.00000 -0.02316 -0.02324 2.66145 R14 2.06015 -0.01207 0.00000 -0.00917 -0.00917 2.05098 R15 2.06600 -0.00430 0.00000 -0.00337 -0.00337 2.06263 R16 2.06620 -0.00559 0.00000 -0.00441 -0.00441 2.06179 A1 1.40260 0.01876 0.00000 0.06790 0.06777 1.47037 A2 2.10182 -0.00179 0.00000 -0.00489 -0.00579 2.09602 A3 2.10451 -0.00329 0.00000 -0.00876 -0.00814 2.09637 A4 1.81917 0.00389 0.00000 0.00387 0.00397 1.82314 A5 1.81894 -0.02245 0.00000 -0.03953 -0.03953 1.77941 A6 2.01703 0.00475 0.00000 0.00164 0.00131 2.01834 A7 2.18987 0.02283 0.00000 0.01811 0.01797 2.20784 A8 2.04335 -0.01354 0.00000 -0.01265 -0.01292 2.03043 A9 2.04986 -0.00946 0.00000 -0.00600 -0.00628 2.04358 A10 1.48008 0.01798 0.00000 0.02639 0.02624 1.50632 A11 2.09379 -0.00371 0.00000 0.00213 0.00217 2.09596 A12 2.05567 -0.00319 0.00000 0.00034 0.00068 2.05635 A13 1.86518 0.00259 0.00000 -0.00911 -0.00926 1.85592 A14 2.00380 -0.02639 0.00000 -0.05445 -0.05455 1.94925 A15 1.91572 0.00965 0.00000 0.02144 0.02071 1.93643 A16 1.40349 0.02271 0.00000 0.03687 0.03670 1.44019 A17 2.02858 -0.02672 0.00000 -0.05523 -0.05546 1.97312 A18 1.88600 0.00016 0.00000 -0.01286 -0.01301 1.87299 A19 2.07334 -0.00628 0.00000 -0.00354 -0.00282 2.07051 A20 2.10018 -0.00403 0.00000 -0.00035 -0.00025 2.09993 A21 1.91240 0.01141 0.00000 0.02289 0.02200 1.93440 A22 2.19809 0.02369 0.00000 0.01863 0.01847 2.21657 A23 2.04594 -0.01273 0.00000 -0.00997 -0.01022 2.03571 A24 2.03914 -0.01102 0.00000 -0.00886 -0.00911 2.03003 A25 1.43968 0.01797 0.00000 0.06310 0.06276 1.50244 A26 1.84289 -0.02267 0.00000 -0.04094 -0.04087 1.80202 A27 1.77216 0.00458 0.00000 0.00851 0.00879 1.78095 A28 2.09253 -0.00278 0.00000 -0.00787 -0.00721 2.08533 A29 2.10838 -0.00186 0.00000 -0.00596 -0.00692 2.10146 A30 2.01732 0.00438 0.00000 0.00171 0.00145 2.01877 D1 1.81799 -0.03195 0.00000 -0.08355 -0.08365 1.73434 D2 -1.30754 -0.01889 0.00000 -0.04219 -0.04229 -1.34983 D3 -2.70380 -0.01672 0.00000 -0.04038 -0.04048 -2.74429 D4 0.45386 -0.00366 0.00000 0.00098 0.00087 0.45473 D5 0.05702 -0.01671 0.00000 -0.07674 -0.07668 -0.01966 D6 -3.06850 -0.00365 0.00000 -0.03537 -0.03533 -3.10383 D7 -0.01771 0.00022 0.00000 0.00201 0.00195 -0.01576 D8 -2.09499 -0.00122 0.00000 -0.00518 -0.00440 -2.09939 D9 2.07695 0.00103 0.00000 0.00570 0.00643 2.08337 D10 -2.09700 -0.00139 0.00000 -0.00603 -0.00676 -2.10376 D11 2.10890 -0.00283 0.00000 -0.01321 -0.01311 2.09580 D12 -0.00235 -0.00058 0.00000 -0.00233 -0.00228 -0.00463 D13 2.06437 0.00167 0.00000 0.00829 0.00745 2.07182 D14 -0.01291 0.00023 0.00000 0.00111 0.00111 -0.01181 D15 -2.12416 0.00248 0.00000 0.01199 0.01193 -2.11223 D16 -1.84876 0.03230 0.00000 0.10405 0.10411 -1.74465 D17 2.57580 0.01925 0.00000 0.09926 0.09942 2.67523 D18 0.16465 0.01145 0.00000 0.05627 0.05624 0.22088 D19 1.27671 0.01917 0.00000 0.06249 0.06243 1.33914 D20 -0.58191 0.00612 0.00000 0.05770 0.05774 -0.52417 D21 -2.99307 -0.00168 0.00000 0.01471 0.01456 -2.97851 D22 -0.00138 0.00019 0.00000 -0.00088 -0.00084 -0.00222 D23 2.04891 0.00203 0.00000 0.00876 0.00820 2.05711 D24 -2.07697 -0.00192 0.00000 -0.01098 -0.01082 -2.08779 D25 2.08898 0.00183 0.00000 0.00856 0.00853 2.09751 D26 -2.14391 0.00367 0.00000 0.01821 0.01757 -2.12634 D27 0.01340 -0.00028 0.00000 -0.00153 -0.00146 0.01194 D28 -2.06550 -0.00099 0.00000 -0.00591 -0.00545 -2.07095 D29 -0.01521 0.00085 0.00000 0.00374 0.00359 -0.01161 D30 2.14210 -0.00309 0.00000 -0.01600 -0.01543 2.12666 D31 1.85744 -0.03065 0.00000 -0.10061 -0.10072 1.75672 D32 -1.27816 -0.01789 0.00000 -0.05978 -0.05980 -1.33797 D33 -0.14530 -0.01165 0.00000 -0.05669 -0.05666 -0.20196 D34 3.00228 0.00111 0.00000 -0.01586 -0.01575 2.98654 D35 -2.58629 -0.01768 0.00000 -0.09485 -0.09504 -2.68133 D36 0.56130 -0.00491 0.00000 -0.05402 -0.05413 0.50717 D37 -1.86741 0.03255 0.00000 0.08766 0.08775 -1.77966 D38 -0.05747 0.01644 0.00000 0.07571 0.07572 0.01825 D39 2.68808 0.01666 0.00000 0.04074 0.04097 2.72905 D40 1.26821 0.01982 0.00000 0.04696 0.04695 1.31516 D41 3.07815 0.00372 0.00000 0.03502 0.03491 3.11307 D42 -0.45948 0.00394 0.00000 0.00005 0.00017 -0.45931 Item Value Threshold Converged? Maximum Force 0.048091 0.000450 NO RMS Force 0.016563 0.000300 NO Maximum Displacement 0.260349 0.001800 NO RMS Displacement 0.066852 0.001200 NO Predicted change in Energy=-4.624323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887240 -2.712365 0.103915 2 6 0 -1.317797 -1.375801 0.063436 3 6 0 -0.960476 -0.419260 -0.882191 4 6 0 0.783128 0.480330 0.940578 5 6 0 0.249259 -0.560331 1.698212 6 6 0 0.820906 -1.828576 1.918008 7 1 0 -1.479832 -3.462384 0.630236 8 1 0 -1.952577 -1.049187 0.881698 9 1 0 -0.730666 -0.392341 2.133492 10 1 0 1.793313 -2.062533 1.480911 11 1 0 0.544069 -2.414431 2.795807 12 1 0 -0.218330 -3.095788 -0.668544 13 1 0 -1.632375 0.411682 -1.100283 14 1 0 -0.456437 -0.761705 -1.787928 15 1 0 1.821315 0.408268 0.611034 16 1 0 0.517175 1.514708 1.161356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404785 0.000000 3 C 2.497218 1.391710 0.000000 4 C 3.699113 2.937428 2.678040 0.000000 5 C 2.909409 2.406895 2.853390 1.393556 0.000000 6 C 2.643819 2.866791 3.605635 2.507557 1.408381 7 H 1.091195 2.168259 3.437699 4.556566 3.542914 8 H 2.122746 1.085899 2.119523 3.134800 2.398698 9 H 3.086455 2.365808 3.024546 2.115696 1.085330 10 H 3.082817 3.487096 3.983459 2.789011 2.165164 11 H 3.063281 3.465710 4.446574 3.446543 2.174699 12 H 1.091396 2.168634 2.785718 4.047321 3.499816 13 H 3.430014 2.155991 1.090632 3.162987 3.509548 14 H 2.751315 2.132276 1.091643 3.244059 3.562545 15 H 4.163147 3.651957 3.263875 1.091615 2.142778 16 H 4.578068 3.595496 3.178013 1.090602 2.160041 6 7 8 9 10 6 C 0.000000 7 H 3.101787 0.000000 8 H 3.061632 2.471891 0.000000 9 H 2.125224 3.499456 1.868556 0.000000 10 H 1.091496 3.660151 3.926527 3.096106 0.000000 11 H 1.091053 3.143895 3.429423 2.480414 1.847537 12 H 3.062040 1.847324 3.098296 3.927151 3.120013 13 H 4.488589 4.245746 2.482925 3.452077 4.951731 14 H 4.062484 3.766765 3.073757 3.948311 4.175983 15 H 2.777133 5.087228 4.054589 3.077573 2.619605 16 H 3.441267 5.389023 3.570916 2.477699 3.811469 11 12 13 14 15 11 H 0.000000 12 H 3.612094 0.000000 13 H 5.282361 3.806346 0.000000 14 H 4.974247 2.599549 1.797922 0.000000 15 H 3.791071 4.251574 3.854426 3.508848 0.000000 16 H 4.255618 5.014596 3.309418 3.850747 1.796620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441326 1.143875 0.196677 2 6 0 -1.207411 -0.096042 -0.420828 3 6 0 -1.204659 -1.342103 0.198997 4 6 0 1.465988 -1.143253 0.199470 5 6 0 1.193403 0.074942 -0.419964 6 6 0 1.194429 1.349475 0.179287 7 1 0 -1.784806 1.993769 -0.395275 8 1 0 -0.955217 -0.068415 -1.476674 9 1 0 0.910402 0.035860 -1.467019 10 1 0 1.444829 1.445371 1.237336 11 1 0 1.348960 2.244062 -0.425883 12 1 0 -1.664649 1.190582 1.263959 13 1 0 -1.445449 -2.238339 -0.373941 14 1 0 -1.604409 -1.407763 1.212690 15 1 0 1.893829 -1.135249 1.203718 16 1 0 1.853960 -1.981245 -0.380752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166564 3.1496950 2.0774671 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2633667533 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758311. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.486897462 A.U. after 15 cycles Convg = 0.4504D-08 -V/T = 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656834 0.019889235 -0.000994749 2 6 -0.018122229 -0.023222849 -0.032087567 3 6 -0.009365662 -0.013943156 -0.006053002 4 6 0.006727113 -0.008692321 0.014519380 5 6 0.037250164 0.003028750 0.026266521 6 6 -0.006247976 0.019185220 -0.007382733 7 1 0.007103199 0.004292343 0.005955285 8 1 -0.009484012 -0.003334263 -0.005958432 9 1 0.004882234 0.004141174 0.009541720 10 1 -0.002889084 0.000358065 0.000267672 11 1 -0.005809408 -0.001267439 -0.007799847 12 1 -0.001293129 0.001953336 0.001998904 13 1 0.006620244 0.005540100 0.011912531 14 1 0.007986522 0.001219399 0.005064627 15 1 -0.003619110 -0.005363166 -0.007232988 16 1 -0.012082033 -0.003784427 -0.008017323 ------------------------------------------------------------------- Cartesian Forces: Max 0.037250164 RMS 0.011733671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026241917 RMS 0.008040781 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 Eigenvalues --- -0.08152 0.00634 0.01805 0.01852 0.02011 Eigenvalues --- 0.03134 0.03247 0.04300 0.04961 0.05429 Eigenvalues --- 0.05489 0.05632 0.05990 0.07000 0.07305 Eigenvalues --- 0.07796 0.07872 0.07952 0.08214 0.08312 Eigenvalues --- 0.08472 0.10258 0.12162 0.14202 0.15996 Eigenvalues --- 0.16007 0.17578 0.25830 0.34432 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.35239 0.38858 0.40369 Eigenvalues --- 0.41216 0.444241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D20 1 0.60886 -0.56922 -0.18588 0.17335 -0.14805 D36 A10 D42 D4 A1 1 0.14500 0.13001 0.12707 -0.12177 -0.11670 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05166 -0.09711 -0.00181 -0.08152 2 R2 -0.66203 0.60886 -0.00003 0.00634 3 R3 0.00394 0.00146 0.00003 0.01805 4 R4 0.00292 0.00064 -0.00064 0.01852 5 R5 -0.04725 0.10537 0.00295 0.02011 6 R6 0.00053 -0.01822 0.01576 0.03134 7 R7 0.51230 -0.56922 -0.00993 0.03247 8 R8 -0.00352 0.00401 0.00039 0.04300 9 R9 -0.00262 0.00137 0.01754 0.04961 10 R10 -0.04824 0.09766 0.00754 0.05429 11 R11 -0.00261 0.00100 -0.00892 0.05489 12 R12 -0.00351 0.00351 -0.00158 0.05632 13 R13 0.05060 -0.09434 0.00849 0.05990 14 R14 0.00058 -0.02173 0.00927 0.07000 15 R15 0.00291 0.00050 0.00127 0.07305 16 R16 0.00395 0.00158 -0.00663 0.07796 17 A1 0.11096 -0.11670 0.00513 0.07872 18 A2 -0.02018 0.00685 -0.00469 0.07952 19 A3 -0.01483 0.02547 0.00029 0.08214 20 A4 0.01766 0.03373 0.00597 0.08312 21 A5 0.01673 -0.01763 0.01120 0.08472 22 A6 -0.02349 0.00868 -0.00107 0.10258 23 A7 -0.00044 0.04153 -0.00314 0.12162 24 A8 -0.00795 -0.03429 0.03639 0.14202 25 A9 0.00848 -0.00544 0.00123 0.15996 26 A10 -0.13527 0.13001 0.00346 0.16007 27 A11 0.03981 -0.03938 -0.00372 0.17578 28 A12 0.03449 -0.04590 0.02516 0.25830 29 A13 -0.03352 0.04503 -0.00558 0.34432 30 A14 0.00826 -0.00843 -0.00378 0.34436 31 A15 0.03019 -0.02419 0.00000 0.34436 32 A16 -0.10478 0.11056 0.00053 0.34436 33 A17 -0.00027 -0.00604 -0.00055 0.34441 34 A18 -0.04203 0.04984 -0.00017 0.34441 35 A19 0.02751 -0.04141 -0.00025 0.34441 36 A20 0.03275 -0.03240 -0.00328 0.34442 37 A21 0.03126 -0.02367 0.00001 0.34598 38 A22 -0.00189 0.05013 -0.00322 0.35239 39 A23 0.00941 -0.02186 -0.00637 0.38858 40 A24 -0.00747 -0.02717 -0.00667 0.40369 41 A25 0.10202 -0.10392 -0.00167 0.41216 42 A26 0.01023 -0.01335 -0.04816 0.44424 43 A27 0.03237 0.01626 0.000001000.00000 44 A28 -0.01514 0.02007 0.000001000.00000 45 A29 -0.02191 0.01264 0.000001000.00000 46 A30 -0.02332 0.00972 0.000001000.00000 47 D1 0.07653 -0.05589 0.000001000.00000 48 D2 0.07419 -0.09429 0.000001000.00000 49 D3 0.15969 -0.08338 0.000001000.00000 50 D4 0.15735 -0.12177 0.000001000.00000 51 D5 -0.00611 0.03102 0.000001000.00000 52 D6 -0.00845 -0.00737 0.000001000.00000 53 D7 0.00671 -0.00984 0.000001000.00000 54 D8 -0.00190 -0.00569 0.000001000.00000 55 D9 0.00687 -0.01769 0.000001000.00000 56 D10 0.00046 0.00997 0.000001000.00000 57 D11 -0.00815 0.01412 0.000001000.00000 58 D12 0.00062 0.00213 0.000001000.00000 59 D13 0.01229 -0.00562 0.000001000.00000 60 D14 0.00367 -0.00147 0.000001000.00000 61 D15 0.01245 -0.01346 0.000001000.00000 62 D16 0.04180 -0.06168 0.000001000.00000 63 D17 0.15567 -0.18588 0.000001000.00000 64 D18 -0.01730 -0.00736 0.000001000.00000 65 D19 0.04367 -0.02386 0.000001000.00000 66 D20 0.15754 -0.14805 0.000001000.00000 67 D21 -0.01542 0.03047 0.000001000.00000 68 D22 0.00057 0.00119 0.000001000.00000 69 D23 -0.01265 0.00117 0.000001000.00000 70 D24 -0.00294 0.00249 0.000001000.00000 71 D25 -0.00183 0.00355 0.000001000.00000 72 D26 -0.01505 0.00353 0.000001000.00000 73 D27 -0.00534 0.00485 0.000001000.00000 74 D28 0.01842 -0.00206 0.000001000.00000 75 D29 0.00519 -0.00208 0.000001000.00000 76 D30 0.01490 -0.00076 0.000001000.00000 77 D31 -0.04294 0.05344 0.000001000.00000 78 D32 -0.04403 0.02508 0.000001000.00000 79 D33 0.01130 0.00443 0.000001000.00000 80 D34 0.01021 -0.02392 0.000001000.00000 81 D35 -0.15050 0.17335 0.000001000.00000 82 D36 -0.15158 0.14500 0.000001000.00000 83 D37 -0.06225 0.05740 0.000001000.00000 84 D38 0.00619 -0.01541 0.000001000.00000 85 D39 -0.15838 0.09868 0.000001000.00000 86 D40 -0.06077 0.08579 0.000001000.00000 87 D41 0.00767 0.01298 0.000001000.00000 88 D42 -0.15690 0.12707 0.000001000.00000 RFO step: Lambda0=4.038405740D-05 Lambda=-3.05049689D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06806605 RMS(Int)= 0.00332656 Iteration 2 RMS(Cart)= 0.00380261 RMS(Int)= 0.00143254 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00143251 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65466 -0.02422 0.00000 -0.04640 -0.04655 2.60811 R2 4.99609 0.01305 0.00000 0.05106 0.05139 5.04748 R3 2.06206 -0.00394 0.00000 -0.01053 -0.01053 2.05153 R4 2.06244 -0.00289 0.00000 -0.00705 -0.00705 2.05539 R5 2.62995 -0.01314 0.00000 -0.01320 -0.01320 2.61675 R6 2.05205 0.00005 0.00000 0.01247 0.01247 2.06453 R7 5.06076 0.01509 0.00000 -0.03741 -0.03774 5.02302 R8 2.06100 -0.00225 0.00000 -0.00627 -0.00627 2.05473 R9 2.06291 -0.00089 0.00000 -0.00209 -0.00209 2.06082 R10 2.63344 -0.01718 0.00000 -0.01909 -0.01907 2.61437 R11 2.06285 -0.00091 0.00000 -0.00214 -0.00214 2.06071 R12 2.06094 -0.00226 0.00000 -0.00633 -0.00633 2.05461 R13 2.66145 -0.02624 0.00000 -0.05504 -0.05493 2.60653 R14 2.05098 0.00007 0.00000 0.01356 0.01356 2.06453 R15 2.06263 -0.00277 0.00000 -0.00672 -0.00672 2.05591 R16 2.06179 -0.00412 0.00000 -0.01101 -0.01101 2.05078 A1 1.47037 0.00934 0.00000 0.05299 0.05515 1.52552 A2 2.09602 -0.00042 0.00000 0.00747 0.00797 2.10400 A3 2.09637 -0.00154 0.00000 -0.00211 -0.00170 2.09466 A4 1.82314 -0.00105 0.00000 -0.04820 -0.04965 1.77349 A5 1.77941 -0.01074 0.00000 -0.04858 -0.04950 1.72990 A6 2.01834 0.00280 0.00000 0.01224 0.01020 2.02854 A7 2.20784 0.00413 0.00000 -0.02319 -0.02416 2.18368 A8 2.03043 -0.00268 0.00000 0.00861 0.00785 2.03829 A9 2.04358 -0.00183 0.00000 0.01097 0.01021 2.05379 A10 1.50632 0.00633 0.00000 0.05338 0.05515 1.56147 A11 2.09596 -0.00119 0.00000 0.00303 0.00314 2.09910 A12 2.05635 0.00052 0.00000 0.01632 0.01719 2.07354 A13 1.85592 -0.00144 0.00000 -0.05672 -0.05841 1.79751 A14 1.94925 -0.01473 0.00000 -0.10091 -0.10214 1.84711 A15 1.93643 0.00644 0.00000 0.04563 0.04014 1.97656 A16 1.44019 0.01036 0.00000 0.07456 0.07665 1.51684 A17 1.97312 -0.01514 0.00000 -0.10318 -0.10483 1.86829 A18 1.87299 -0.00340 0.00000 -0.06405 -0.06639 1.80660 A19 2.07051 -0.00166 0.00000 0.00758 0.00951 2.08002 A20 2.09993 -0.00166 0.00000 0.00010 0.00106 2.10099 A21 1.93440 0.00768 0.00000 0.04799 0.04189 1.97629 A22 2.21657 0.00418 0.00000 -0.02482 -0.02580 2.19076 A23 2.03571 -0.00230 0.00000 0.01386 0.01296 2.04868 A24 2.03003 -0.00218 0.00000 0.00792 0.00709 2.03712 A25 1.50244 0.00750 0.00000 0.03821 0.04078 1.54322 A26 1.80202 -0.01086 0.00000 -0.05082 -0.05192 1.75009 A27 1.78095 0.00042 0.00000 -0.03900 -0.04029 1.74067 A28 2.08533 -0.00043 0.00000 0.00651 0.00669 2.09202 A29 2.10146 -0.00090 0.00000 0.00229 0.00224 2.10370 A30 2.01877 0.00243 0.00000 0.01256 0.01082 2.02959 D1 1.73434 -0.01576 0.00000 -0.11692 -0.11653 1.61781 D2 -1.34983 -0.00753 0.00000 -0.03969 -0.03969 -1.38952 D3 -2.74429 -0.01164 0.00000 -0.14210 -0.14152 -2.88580 D4 0.45473 -0.00341 0.00000 -0.06488 -0.06468 0.39005 D5 -0.01966 -0.00868 0.00000 -0.09102 -0.09096 -0.11062 D6 -3.10383 -0.00045 0.00000 -0.01379 -0.01412 -3.11796 D7 -0.01576 0.00065 0.00000 0.00592 0.00596 -0.00980 D8 -2.09939 -0.00006 0.00000 -0.00689 -0.00625 -2.10563 D9 2.08337 0.00130 0.00000 0.01441 0.01388 2.09725 D10 -2.10376 -0.00112 0.00000 -0.01300 -0.01218 -2.11594 D11 2.09580 -0.00183 0.00000 -0.02580 -0.02439 2.07141 D12 -0.00463 -0.00048 0.00000 -0.00450 -0.00426 -0.00889 D13 2.07182 0.00077 0.00000 0.01342 0.01264 2.08446 D14 -0.01181 0.00006 0.00000 0.00061 0.00043 -0.01138 D15 -2.11223 0.00142 0.00000 0.02191 0.02055 -2.09167 D16 -1.74465 0.01674 0.00000 0.11386 0.11336 -1.63129 D17 2.67523 0.01484 0.00000 0.14811 0.14820 2.82342 D18 0.22088 0.00347 0.00000 0.03029 0.02983 0.25072 D19 1.33914 0.00844 0.00000 0.03604 0.03582 1.37496 D20 -0.52417 0.00653 0.00000 0.07029 0.07066 -0.45351 D21 -2.97851 -0.00483 0.00000 -0.04753 -0.04771 -3.02622 D22 -0.00222 0.00029 0.00000 0.00097 0.00120 -0.00102 D23 2.05711 0.00157 0.00000 0.03197 0.02944 2.08655 D24 -2.08779 -0.00082 0.00000 -0.01866 -0.01674 -2.10453 D25 2.09751 0.00082 0.00000 0.01477 0.01348 2.11099 D26 -2.12634 0.00210 0.00000 0.04577 0.04172 -2.08462 D27 0.01194 -0.00029 0.00000 -0.00486 -0.00446 0.00748 D28 -2.07095 -0.00082 0.00000 -0.02463 -0.02240 -2.09335 D29 -0.01161 0.00047 0.00000 0.00637 0.00584 -0.00577 D30 2.12666 -0.00193 0.00000 -0.04427 -0.04034 2.08632 D31 1.75672 -0.01566 0.00000 -0.11279 -0.11199 1.64473 D32 -1.33797 -0.00755 0.00000 -0.03148 -0.03093 -1.36890 D33 -0.20196 -0.00378 0.00000 -0.03552 -0.03515 -0.23711 D34 2.98654 0.00433 0.00000 0.04579 0.04591 3.03244 D35 -2.68133 -0.01374 0.00000 -0.14447 -0.14443 -2.82576 D36 0.50717 -0.00562 0.00000 -0.06316 -0.06338 0.44379 D37 -1.77966 0.01658 0.00000 0.12695 0.12653 -1.65312 D38 0.01825 0.00829 0.00000 0.09045 0.09047 0.10872 D39 2.72905 0.01176 0.00000 0.14974 0.14915 2.87820 D40 1.31516 0.00849 0.00000 0.04602 0.04611 1.36127 D41 3.11307 0.00020 0.00000 0.00951 0.01004 3.12311 D42 -0.45931 0.00366 0.00000 0.06881 0.06872 -0.39059 Item Value Threshold Converged? Maximum Force 0.026242 0.000450 NO RMS Force 0.008041 0.000300 NO Maximum Displacement 0.263481 0.001800 NO RMS Displacement 0.068900 0.001200 NO Predicted change in Energy=-1.911274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898974 -2.688347 0.093369 2 6 0 -1.386962 -1.399350 0.021399 3 6 0 -0.957848 -0.434017 -0.873844 4 6 0 0.770489 0.447222 0.943184 5 6 0 0.284506 -0.543984 1.777034 6 6 0 0.828582 -1.802463 1.927779 7 1 0 -1.435520 -3.451295 0.648889 8 1 0 -2.076938 -1.089398 0.809701 9 1 0 -0.671326 -0.359459 2.272920 10 1 0 1.770487 -2.047251 1.441461 11 1 0 0.543424 -2.429576 2.766306 12 1 0 -0.191375 -3.044637 -0.651871 13 1 0 -1.571708 0.441293 -1.071997 14 1 0 -0.357608 -0.741772 -1.730741 15 1 0 1.767440 0.339842 0.514571 16 1 0 0.476768 1.483477 1.091576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380154 0.000000 3 C 2.453767 1.384727 0.000000 4 C 3.652546 2.985652 2.658068 0.000000 5 C 2.972146 2.570547 2.929623 1.383466 0.000000 6 C 2.671012 2.950495 3.593476 2.456397 1.379315 7 H 1.085621 2.146294 3.413334 4.489045 3.561412 8 H 2.111248 1.092500 2.125138 3.238343 2.609526 9 H 3.197810 2.581251 3.160661 2.120793 1.092505 10 H 3.058493 3.522192 3.925171 2.733253 2.140224 11 H 3.048290 3.510309 4.414382 3.413400 2.145030 12 H 1.087668 2.142356 2.729851 3.957583 3.518423 13 H 3.406655 2.148863 1.087316 3.089802 3.540237 14 H 2.722060 2.135878 1.090538 3.136270 3.571543 15 H 4.056736 3.635693 3.154956 1.090481 2.138704 16 H 4.504798 3.595756 3.098029 1.087252 2.148818 6 7 8 9 10 6 C 0.000000 7 H 3.079020 0.000000 8 H 3.193838 2.452719 0.000000 9 H 2.109764 3.575041 2.156286 0.000000 10 H 1.087939 3.588592 4.014882 3.082598 0.000000 11 H 1.085225 3.073042 3.534215 2.450394 1.845825 12 H 3.039391 1.845330 3.084558 3.999367 3.037386 13 H 4.449099 4.258196 2.477712 3.555328 4.866270 14 H 3.989597 3.763781 3.087197 4.034091 4.036821 15 H 2.732779 4.964847 4.112064 3.086809 2.560731 16 H 3.408872 5.310818 3.636008 2.471863 3.776529 11 12 13 14 15 11 H 0.000000 12 H 3.549952 0.000000 13 H 5.239107 3.772735 0.000000 14 H 4.887123 2.548486 1.818688 0.000000 15 H 3.773354 4.080715 3.698297 3.275232 0.000000 16 H 4.256894 4.897942 3.156493 3.689634 1.818425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401700 1.168169 0.202574 2 6 0 -1.291350 -0.050263 -0.436231 3 6 0 -1.253786 -1.281130 0.197035 4 6 0 1.402072 -1.172753 0.195918 5 6 0 1.277200 0.051043 -0.437096 6 6 0 1.266940 1.279915 0.189226 7 1 0 -1.660683 2.062481 -0.355732 8 1 0 -1.099602 -0.026820 -1.511516 9 1 0 1.055545 0.043087 -1.506850 10 1 0 1.463738 1.345283 1.257219 11 1 0 1.409542 2.191288 -0.382417 12 1 0 -1.570402 1.206198 1.276406 13 1 0 -1.461499 -2.191051 -0.360779 14 1 0 -1.548616 -1.342003 1.245197 15 1 0 1.723620 -1.202151 1.237498 16 1 0 1.692105 -2.056192 -0.367584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3955019 3.0629921 2.0696939 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2905761528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510707985 A.U. after 14 cycles Convg = 0.6658D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002188107 0.003529080 0.001617052 2 6 -0.012970110 -0.007883610 -0.013187966 3 6 -0.001516473 -0.000191741 -0.004328544 4 6 0.002645359 0.001012204 0.000274629 5 6 0.012385141 0.005197625 0.016127306 6 6 -0.001296040 0.000275910 -0.002633221 7 1 0.004299356 0.001040983 0.005289530 8 1 -0.004538143 -0.002083772 -0.006198361 9 1 0.005590838 0.003074001 0.004639901 10 1 -0.000804236 -0.000831651 -0.000312485 11 1 -0.004180327 -0.003166503 -0.003817057 12 1 0.000301579 0.000028529 0.000739417 13 1 0.004335466 0.004001826 0.007369205 14 1 0.004719444 0.001203812 0.004408774 15 1 -0.003539681 -0.003256716 -0.004519141 16 1 -0.007620279 -0.001949976 -0.005469038 ------------------------------------------------------------------- Cartesian Forces: Max 0.016127306 RMS 0.005376285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010389612 RMS 0.003979273 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08140 0.00596 0.01598 0.01805 0.01900 Eigenvalues --- 0.02436 0.03323 0.04511 0.04662 0.05637 Eigenvalues --- 0.05678 0.05843 0.06147 0.07132 0.07344 Eigenvalues --- 0.07706 0.07784 0.07943 0.08051 0.08206 Eigenvalues --- 0.08350 0.10027 0.12334 0.12871 0.15878 Eigenvalues --- 0.15892 0.17595 0.25331 0.34424 0.34436 Eigenvalues --- 0.34436 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35138 0.39019 0.40465 Eigenvalues --- 0.41224 0.444401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D20 1 0.60690 -0.56980 -0.18515 0.17320 -0.15045 D36 D42 A10 D4 A1 1 0.14668 0.12834 0.12613 -0.12402 -0.11719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 -0.09680 0.00064 -0.08140 2 R2 -0.66018 0.60690 -0.00042 0.00596 3 R3 0.00422 0.00152 -0.02106 0.01598 4 R4 0.00310 0.00066 0.00118 0.01805 5 R5 -0.04651 0.10528 0.00249 0.01900 6 R6 -0.00004 -0.01853 0.01706 0.02436 7 R7 0.51535 -0.56980 -0.00095 0.03323 8 R8 -0.00335 0.00394 0.00282 0.04511 9 R9 -0.00257 0.00115 0.01365 0.04662 10 R10 -0.04814 0.09831 -0.00081 0.05637 11 R11 -0.00257 0.00080 -0.00030 0.05678 12 R12 -0.00335 0.00345 -0.00222 0.05843 13 R13 0.05134 -0.09364 0.00031 0.06147 14 R14 -0.00004 -0.02204 0.00160 0.07132 15 R15 0.00308 0.00050 0.00081 0.07344 16 R16 0.00425 0.00168 0.00620 0.07706 17 A1 0.11000 -0.11719 -0.00152 0.07784 18 A2 -0.01813 0.00515 -0.00080 0.07943 19 A3 -0.01240 0.02339 0.00041 0.08051 20 A4 0.01600 0.03636 0.00031 0.08206 21 A5 0.01778 -0.02005 -0.00095 0.08350 22 A6 -0.02079 0.00794 -0.00043 0.10027 23 A7 0.00139 0.04347 -0.00590 0.12334 24 A8 -0.00851 -0.03326 0.01386 0.12871 25 A9 0.00761 -0.00606 0.00092 0.15878 26 A10 -0.13567 0.12613 -0.00046 0.15892 27 A11 0.03453 -0.03385 -0.00127 0.17595 28 A12 0.02504 -0.03844 0.01110 0.25331 29 A13 -0.02880 0.04617 -0.00145 0.34424 30 A14 0.01231 -0.00897 -0.00009 0.34436 31 A15 0.02411 -0.01790 0.00001 0.34436 32 A16 -0.10701 0.10853 -0.00035 0.34437 33 A17 0.00330 -0.00655 -0.00036 0.34439 34 A18 -0.03719 0.05117 0.00000 0.34441 35 A19 0.02063 -0.03587 0.00000 0.34441 36 A20 0.02981 -0.02850 0.00020 0.34447 37 A21 0.02439 -0.01765 -0.00006 0.34598 38 A22 -0.00117 0.05226 -0.00532 0.35138 39 A23 0.00890 -0.02264 -0.00062 0.39019 40 A24 -0.00738 -0.02661 0.00072 0.40465 41 A25 0.10036 -0.10417 -0.00047 0.41224 42 A26 0.01101 -0.01523 -0.00435 0.44440 43 A27 0.03170 0.01807 0.000001000.00000 44 A28 -0.01214 0.01722 0.000001000.00000 45 A29 -0.01955 0.01148 0.000001000.00000 46 A30 -0.02026 0.00842 0.000001000.00000 47 D1 0.08119 -0.06092 0.000001000.00000 48 D2 0.07625 -0.09717 0.000001000.00000 49 D3 0.16370 -0.08777 0.000001000.00000 50 D4 0.15876 -0.12402 0.000001000.00000 51 D5 -0.00235 0.02889 0.000001000.00000 52 D6 -0.00728 -0.00737 0.000001000.00000 53 D7 0.00607 -0.00967 0.000001000.00000 54 D8 -0.00179 -0.00595 0.000001000.00000 55 D9 0.00677 -0.01581 0.000001000.00000 56 D10 0.00018 0.00739 0.000001000.00000 57 D11 -0.00768 0.01111 0.000001000.00000 58 D12 0.00089 0.00125 0.000001000.00000 59 D13 0.01171 -0.00542 0.000001000.00000 60 D14 0.00386 -0.00170 0.000001000.00000 61 D15 0.01242 -0.01156 0.000001000.00000 62 D16 0.04212 -0.06034 0.000001000.00000 63 D17 0.15231 -0.18515 0.000001000.00000 64 D18 -0.01745 -0.00464 0.000001000.00000 65 D19 0.04597 -0.02565 0.000001000.00000 66 D20 0.15615 -0.15045 0.000001000.00000 67 D21 -0.01360 0.03006 0.000001000.00000 68 D22 0.00087 0.00114 0.000001000.00000 69 D23 -0.01152 -0.00239 0.000001000.00000 70 D24 -0.00050 -0.00032 0.000001000.00000 71 D25 -0.00286 0.00526 0.000001000.00000 72 D26 -0.01524 0.00174 0.000001000.00000 73 D27 -0.00423 0.00380 0.000001000.00000 74 D28 0.01633 0.00232 0.000001000.00000 75 D29 0.00395 -0.00121 0.000001000.00000 76 D30 0.01496 0.00085 0.000001000.00000 77 D31 -0.04348 0.05216 0.000001000.00000 78 D32 -0.04637 0.02564 0.000001000.00000 79 D33 0.01109 0.00235 0.000001000.00000 80 D34 0.00820 -0.02417 0.000001000.00000 81 D35 -0.14725 0.17320 0.000001000.00000 82 D36 -0.15014 0.14668 0.000001000.00000 83 D37 -0.06709 0.06177 0.000001000.00000 84 D38 0.00279 -0.01476 0.000001000.00000 85 D39 -0.16208 0.10177 0.000001000.00000 86 D40 -0.06314 0.08835 0.000001000.00000 87 D41 0.00673 0.01181 0.000001000.00000 88 D42 -0.15814 0.12834 0.000001000.00000 RFO step: Lambda0=5.069397823D-06 Lambda=-2.30955635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.08078173 RMS(Int)= 0.00416609 Iteration 2 RMS(Cart)= 0.00486574 RMS(Int)= 0.00171735 Iteration 3 RMS(Cart)= 0.00001961 RMS(Int)= 0.00171728 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60811 -0.00113 0.00000 0.00553 0.00548 2.61359 R2 5.04748 0.00398 0.00000 -0.06213 -0.06180 4.98568 R3 2.05153 -0.00015 0.00000 -0.00006 -0.00006 2.05147 R4 2.05539 -0.00032 0.00000 -0.00061 -0.00061 2.05478 R5 2.61675 0.00041 0.00000 0.01022 0.01006 2.62682 R6 2.06453 -0.00220 0.00000 -0.00160 -0.00160 2.06293 R7 5.02302 0.00114 0.00000 -0.12056 -0.12089 4.90213 R8 2.05473 -0.00057 0.00000 -0.00276 -0.00276 2.05197 R9 2.06082 -0.00121 0.00000 -0.00575 -0.00575 2.05507 R10 2.61437 0.00039 0.00000 0.01510 0.01524 2.62961 R11 2.06071 -0.00114 0.00000 -0.00539 -0.00539 2.05532 R12 2.05461 -0.00055 0.00000 -0.00264 -0.00264 2.05197 R13 2.60653 -0.00049 0.00000 0.00653 0.00660 2.61313 R14 2.06453 -0.00227 0.00000 -0.00110 -0.00110 2.06343 R15 2.05591 -0.00037 0.00000 -0.00088 -0.00088 2.05503 R16 2.05078 -0.00002 0.00000 0.00061 0.00061 2.05139 A1 1.52552 0.00586 0.00000 0.06727 0.06857 1.59409 A2 2.10400 0.00031 0.00000 0.01329 0.01394 2.11794 A3 2.09466 -0.00056 0.00000 0.00000 0.00108 2.09574 A4 1.77349 -0.00157 0.00000 -0.05062 -0.05199 1.72151 A5 1.72990 -0.00678 0.00000 -0.06227 -0.06305 1.66685 A6 2.02854 0.00107 0.00000 0.00272 -0.00022 2.02833 A7 2.18368 0.00233 0.00000 -0.01511 -0.01551 2.16817 A8 2.03829 -0.00074 0.00000 0.01274 0.01210 2.05039 A9 2.05379 -0.00209 0.00000 -0.00443 -0.00496 2.04882 A10 1.56147 0.00435 0.00000 0.05765 0.05860 1.62007 A11 2.09910 -0.00018 0.00000 0.01169 0.01172 2.11082 A12 2.07354 0.00037 0.00000 0.01182 0.01239 2.08594 A13 1.79751 -0.00173 0.00000 -0.06050 -0.06172 1.73579 A14 1.84711 -0.00962 0.00000 -0.11412 -0.11501 1.73210 A15 1.97656 0.00337 0.00000 0.03781 0.03076 2.00732 A16 1.51684 0.00640 0.00000 0.08004 0.08169 1.59854 A17 1.86829 -0.00983 0.00000 -0.11738 -0.11896 1.74933 A18 1.80660 -0.00285 0.00000 -0.07054 -0.07243 1.73417 A19 2.08002 -0.00051 0.00000 0.00707 0.00890 2.08892 A20 2.10099 -0.00034 0.00000 0.00910 0.00993 2.11092 A21 1.97629 0.00388 0.00000 0.03880 0.03079 2.00708 A22 2.19076 0.00230 0.00000 -0.01775 -0.01836 2.17240 A23 2.04868 -0.00233 0.00000 -0.00210 -0.00262 2.04605 A24 2.03712 -0.00046 0.00000 0.01300 0.01233 2.04945 A25 1.54322 0.00379 0.00000 0.04823 0.04973 1.59295 A26 1.75009 -0.00688 0.00000 -0.06719 -0.06779 1.68230 A27 1.74067 0.00004 0.00000 -0.03600 -0.03734 1.70333 A28 2.09202 0.00018 0.00000 0.00594 0.00642 2.09844 A29 2.10370 0.00017 0.00000 0.01241 0.01261 2.11631 A30 2.02959 0.00071 0.00000 0.00143 -0.00107 2.02852 D1 1.61781 -0.00930 0.00000 -0.11843 -0.11845 1.49937 D2 -1.38952 -0.00459 0.00000 -0.05730 -0.05722 -1.44674 D3 -2.88580 -0.00762 0.00000 -0.13636 -0.13601 -3.02182 D4 0.39005 -0.00291 0.00000 -0.07522 -0.07478 0.31526 D5 -0.11062 -0.00483 0.00000 -0.08533 -0.08548 -0.19610 D6 -3.11796 -0.00012 0.00000 -0.02419 -0.02425 3.14098 D7 -0.00980 0.00041 0.00000 0.00423 0.00402 -0.00578 D8 -2.10563 -0.00001 0.00000 -0.00624 -0.00526 -2.11089 D9 2.09725 0.00127 0.00000 0.02317 0.02227 2.11953 D10 -2.11594 -0.00105 0.00000 -0.02014 -0.01911 -2.13505 D11 2.07141 -0.00146 0.00000 -0.03061 -0.02839 2.04302 D12 -0.00889 -0.00018 0.00000 -0.00120 -0.00086 -0.00974 D13 2.08446 0.00049 0.00000 0.01242 0.01094 2.09540 D14 -0.01138 0.00008 0.00000 0.00195 0.00166 -0.00971 D15 -2.09167 0.00136 0.00000 0.03136 0.02919 -2.06248 D16 -1.63129 0.00988 0.00000 0.12334 0.12309 -1.50820 D17 2.82342 0.00930 0.00000 0.15759 0.15762 2.98105 D18 0.25072 0.00134 0.00000 0.02682 0.02621 0.27693 D19 1.37496 0.00522 0.00000 0.06290 0.06311 1.43807 D20 -0.45351 0.00465 0.00000 0.09715 0.09764 -0.35587 D21 -3.02622 -0.00331 0.00000 -0.03362 -0.03377 -3.05999 D22 -0.00102 0.00012 0.00000 -0.00180 -0.00163 -0.00265 D23 2.08655 0.00055 0.00000 0.01825 0.01498 2.10153 D24 -2.10453 -0.00088 0.00000 -0.02539 -0.02275 -2.12729 D25 2.11099 0.00086 0.00000 0.01774 0.01585 2.12684 D26 -2.08462 0.00129 0.00000 0.03779 0.03246 -2.05216 D27 0.00748 -0.00015 0.00000 -0.00585 -0.00527 0.00220 D28 -2.09335 -0.00020 0.00000 -0.01540 -0.01269 -2.10604 D29 -0.00577 0.00022 0.00000 0.00465 0.00392 -0.00186 D30 2.08632 -0.00121 0.00000 -0.03899 -0.03381 2.05251 D31 1.64473 -0.00928 0.00000 -0.11939 -0.11910 1.52563 D32 -1.36890 -0.00453 0.00000 -0.05456 -0.05481 -1.42371 D33 -0.23711 -0.00153 0.00000 -0.03060 -0.03020 -0.26731 D34 3.03244 0.00321 0.00000 0.03423 0.03410 3.06654 D35 -2.82576 -0.00885 0.00000 -0.15332 -0.15315 -2.97891 D36 0.44379 -0.00410 0.00000 -0.08850 -0.08885 0.35493 D37 -1.65312 0.01039 0.00000 0.13566 0.13531 -1.51782 D38 0.10872 0.00465 0.00000 0.08643 0.08648 0.19519 D39 2.87820 0.00807 0.00000 0.14789 0.14751 3.02571 D40 1.36127 0.00555 0.00000 0.07025 0.06991 1.43118 D41 3.12311 -0.00020 0.00000 0.02101 0.02108 -3.13900 D42 -0.39059 0.00323 0.00000 0.08248 0.08211 -0.30848 Item Value Threshold Converged? Maximum Force 0.010390 0.000450 NO RMS Force 0.003979 0.000300 NO Maximum Displacement 0.252263 0.001800 NO RMS Displacement 0.081323 0.001200 NO Predicted change in Energy=-1.465134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886301 -2.673617 0.109499 2 6 0 -1.439868 -1.412387 -0.015776 3 6 0 -0.945852 -0.421667 -0.856412 4 6 0 0.740071 0.426921 0.923163 5 6 0 0.312250 -0.528251 1.840206 6 6 0 0.819827 -1.811540 1.927910 7 1 0 -1.371772 -3.447809 0.695543 8 1 0 -2.197738 -1.120214 0.713591 9 1 0 -0.594643 -0.306328 2.406412 10 1 0 1.722372 -2.081688 1.384736 11 1 0 0.524485 -2.480441 2.730254 12 1 0 -0.128173 -3.008356 -0.594424 13 1 0 -1.502438 0.495090 -1.026256 14 1 0 -0.247069 -0.688273 -1.645885 15 1 0 1.675731 0.279388 0.388646 16 1 0 0.412554 1.459458 0.998530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383052 0.000000 3 C 2.451083 1.390053 0.000000 4 C 3.594505 3.002798 2.594094 0.000000 5 C 3.005738 2.701163 2.977571 1.391529 0.000000 6 C 2.638308 3.007235 3.577963 2.454911 1.382808 7 H 1.085589 2.157210 3.427464 4.418736 3.559494 8 H 2.120814 1.091654 2.126052 3.326901 2.814201 9 H 3.311333 2.793701 3.283697 2.125828 1.091923 10 H 2.963407 3.522664 3.859771 2.733328 2.146872 11 H 2.982614 3.541201 4.389148 3.429987 2.155986 12 H 1.087344 2.145343 2.725472 3.854613 3.503186 13 H 3.422027 2.159502 1.085853 2.972158 3.543574 14 H 2.726092 2.145778 1.087495 2.969530 3.534299 15 H 3.919460 3.568279 2.985690 1.087627 2.149043 16 H 4.422636 3.564797 2.970640 1.085855 2.160895 6 7 8 9 10 6 C 0.000000 7 H 2.999869 0.000000 8 H 3.325388 2.469867 0.000000 9 H 2.120225 3.660587 2.469406 0.000000 10 H 1.087476 3.451811 4.091715 3.092617 0.000000 11 H 1.085547 2.944765 3.650705 2.466595 1.845090 12 H 2.948430 1.844905 3.091777 4.064918 2.863617 13 H 4.409144 4.304430 2.473806 3.639996 4.780383 14 H 3.895126 3.789760 3.091733 4.085070 3.873624 15 H 2.733841 4.824257 4.131373 3.093386 2.563015 16 H 3.424770 5.230381 3.680968 2.472768 3.795325 11 12 13 14 15 11 H 0.000000 12 H 3.429014 0.000000 13 H 5.203226 3.788036 0.000000 14 H 4.791425 2.549998 1.833096 0.000000 15 H 3.798046 3.876823 3.485575 2.961899 0.000000 16 H 4.305137 4.774018 2.949059 3.469983 1.833068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338169 1.206439 0.203292 2 6 0 -1.355977 -0.014282 -0.446598 3 6 0 -1.272383 -1.243752 0.196566 4 6 0 1.321511 -1.211522 0.197196 5 6 0 1.344968 0.019893 -0.450429 6 6 0 1.299860 1.243289 0.192553 7 1 0 -1.516312 2.133909 -0.332028 8 1 0 -1.252401 -0.007941 -1.533309 9 1 0 1.216883 0.016631 -1.534808 10 1 0 1.424483 1.299771 1.271387 11 1 0 1.428119 2.172136 -0.354442 12 1 0 -1.438658 1.249354 1.285131 13 1 0 -1.439110 -2.169808 -0.345375 14 1 0 -1.446605 -1.300578 1.268510 15 1 0 1.515037 -1.261640 1.266293 16 1 0 1.509709 -2.132221 -0.346840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3603821 3.0675181 2.0732823 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9038375267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.525636254 A.U. after 14 cycles Convg = 0.4386D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001395560 0.005021564 0.003567723 2 6 -0.003241804 -0.005366188 -0.010101549 3 6 0.002102893 0.000925892 0.004692997 4 6 -0.005446774 -0.003856522 -0.001326976 5 6 0.011483539 0.002683012 0.004640053 6 6 -0.005288198 0.001527843 -0.003083739 7 1 0.001836929 0.001325063 0.002583568 8 1 -0.002937539 -0.001856984 -0.003855768 9 1 0.003867396 0.001439747 0.003161896 10 1 -0.000738538 -0.000278319 -0.000386971 11 1 -0.002233071 -0.000745063 -0.001974425 12 1 0.000267478 0.000096608 0.000685140 13 1 0.001750216 0.001461527 0.003734869 14 1 0.002583367 0.000644097 0.002077673 15 1 -0.001734887 -0.001708495 -0.002417609 16 1 -0.003666568 -0.001313782 -0.001996882 ------------------------------------------------------------------- Cartesian Forces: Max 0.011483539 RMS 0.003515671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006567567 RMS 0.002554307 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08122 0.00578 0.01344 0.01759 0.01920 Eigenvalues --- 0.02324 0.03464 0.04693 0.04878 0.05595 Eigenvalues --- 0.05693 0.06040 0.06372 0.07071 0.07592 Eigenvalues --- 0.07696 0.07781 0.07882 0.07943 0.08380 Eigenvalues --- 0.08592 0.09588 0.12509 0.13084 0.15714 Eigenvalues --- 0.15740 0.17856 0.25475 0.34425 0.34436 Eigenvalues --- 0.34436 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35148 0.39075 0.40509 Eigenvalues --- 0.41240 0.443881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D20 1 0.59983 -0.58245 -0.17491 0.16396 -0.14667 D36 D42 D4 A10 A1 1 0.14282 0.13348 -0.12977 0.12373 -0.11365 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05238 -0.09671 0.00297 -0.08122 2 R2 -0.65799 0.59983 0.00035 0.00578 3 R3 0.00413 0.00148 -0.01766 0.01344 4 R4 0.00305 0.00062 0.00007 0.01759 5 R5 -0.04654 0.10493 0.00114 0.01920 6 R6 0.00001 -0.01847 0.00738 0.02324 7 R7 0.52064 -0.58245 -0.00029 0.03464 8 R8 -0.00334 0.00380 0.00066 0.04693 9 R9 -0.00244 0.00096 0.00709 0.04878 10 R10 -0.04906 0.09862 -0.00018 0.05595 11 R11 -0.00244 0.00061 -0.00024 0.05693 12 R12 -0.00334 0.00331 0.00043 0.06040 13 R13 0.05002 -0.09327 0.00043 0.06372 14 R14 0.00000 -0.02197 -0.00128 0.07071 15 R15 0.00304 0.00044 0.00002 0.07592 16 R16 0.00413 0.00166 -0.00027 0.07696 17 A1 0.10802 -0.11365 0.00186 0.07781 18 A2 -0.01665 0.00427 0.00005 0.07882 19 A3 -0.00957 0.02105 0.00058 0.07943 20 A4 0.01534 0.03543 0.00042 0.08380 21 A5 0.01847 -0.02390 0.00116 0.08592 22 A6 -0.01774 0.00678 -0.00022 0.09588 23 A7 0.00292 0.04273 0.00629 0.12509 24 A8 -0.00912 -0.03148 -0.00242 0.13084 25 A9 0.00713 -0.00601 0.00021 0.15714 26 A10 -0.13456 0.12373 0.00053 0.15740 27 A11 0.02870 -0.02683 -0.00017 0.17856 28 A12 0.01474 -0.02906 0.00447 0.25475 29 A13 -0.02609 0.04403 -0.00035 0.34425 30 A14 0.01564 -0.01487 -0.00001 0.34436 31 A15 0.01902 -0.00997 -0.00003 0.34436 32 A16 -0.10776 0.10879 -0.00006 0.34437 33 A17 0.00647 -0.01266 0.00015 0.34439 34 A18 -0.03405 0.04887 -0.00006 0.34441 35 A19 0.01273 -0.02824 -0.00002 0.34441 36 A20 0.02588 -0.02291 -0.00054 0.34447 37 A21 0.01833 -0.01005 0.00010 0.34598 38 A22 -0.00161 0.05226 -0.00171 0.35148 39 A23 0.00930 -0.02269 -0.00178 0.39075 40 A24 -0.00702 -0.02563 0.00065 0.40509 41 A25 0.09727 -0.10051 0.00016 0.41240 42 A26 0.01192 -0.01907 -0.00816 0.44388 43 A27 0.03163 0.01694 0.000001000.00000 44 A28 -0.00836 0.01412 0.000001000.00000 45 A29 -0.01794 0.01083 0.000001000.00000 46 A30 -0.01663 0.00668 0.000001000.00000 47 D1 0.08341 -0.07024 0.000001000.00000 48 D2 0.07703 -0.10113 0.000001000.00000 49 D3 0.16665 -0.09888 0.000001000.00000 50 D4 0.16027 -0.12977 0.000001000.00000 51 D5 -0.00046 0.02212 0.000001000.00000 52 D6 -0.00684 -0.00877 0.000001000.00000 53 D7 0.00519 -0.00885 0.000001000.00000 54 D8 -0.00139 -0.00696 0.000001000.00000 55 D9 0.00701 -0.01316 0.000001000.00000 56 D10 -0.00064 0.00447 0.000001000.00000 57 D11 -0.00722 0.00636 0.000001000.00000 58 D12 0.00118 0.00016 0.000001000.00000 59 D13 0.01063 -0.00387 0.000001000.00000 60 D14 0.00405 -0.00198 0.000001000.00000 61 D15 0.01245 -0.00818 0.000001000.00000 62 D16 0.04042 -0.05048 0.000001000.00000 63 D17 0.15009 -0.17491 0.000001000.00000 64 D18 -0.01825 0.00021 0.000001000.00000 65 D19 0.04512 -0.02224 0.000001000.00000 66 D20 0.15480 -0.14667 0.000001000.00000 67 D21 -0.01355 0.02845 0.000001000.00000 68 D22 0.00130 0.00092 0.000001000.00000 69 D23 -0.00910 -0.00522 0.000001000.00000 70 D24 0.00216 -0.00519 0.000001000.00000 71 D25 -0.00405 0.00863 0.000001000.00000 72 D26 -0.01444 0.00249 0.000001000.00000 73 D27 -0.00318 0.00252 0.000001000.00000 74 D28 0.01312 0.00601 0.000001000.00000 75 D29 0.00273 -0.00014 0.000001000.00000 76 D30 0.01398 -0.00010 0.000001000.00000 77 D31 -0.04251 0.04272 0.000001000.00000 78 D32 -0.04602 0.02158 0.000001000.00000 79 D33 0.01162 -0.00240 0.000001000.00000 80 D34 0.00811 -0.02354 0.000001000.00000 81 D35 -0.14523 0.16396 0.000001000.00000 82 D36 -0.14874 0.14282 0.000001000.00000 83 D37 -0.06956 0.07102 0.000001000.00000 84 D38 0.00098 -0.00914 0.000001000.00000 85 D39 -0.16477 0.11199 0.000001000.00000 86 D40 -0.06440 0.09251 0.000001000.00000 87 D41 0.00614 0.01235 0.000001000.00000 88 D42 -0.15961 0.13348 0.000001000.00000 RFO step: Lambda0=1.086860119D-04 Lambda=-1.42224058D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.07106163 RMS(Int)= 0.00260487 Iteration 2 RMS(Cart)= 0.00353153 RMS(Int)= 0.00081398 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00081396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61359 -0.00375 0.00000 -0.00277 -0.00278 2.61081 R2 4.98568 -0.00085 0.00000 -0.15716 -0.15711 4.82857 R3 2.05147 -0.00037 0.00000 -0.00140 -0.00140 2.05006 R4 2.05478 -0.00029 0.00000 -0.00109 -0.00109 2.05369 R5 2.62682 -0.00248 0.00000 -0.00778 -0.00788 2.61894 R6 2.06293 -0.00103 0.00000 -0.00114 -0.00114 2.06179 R7 4.90213 -0.00465 0.00000 -0.14850 -0.14854 4.75358 R8 2.05197 -0.00025 0.00000 -0.00202 -0.00202 2.04995 R9 2.05507 -0.00001 0.00000 -0.00174 -0.00174 2.05333 R10 2.62961 -0.00405 0.00000 -0.01047 -0.01038 2.61923 R11 2.05532 -0.00007 0.00000 -0.00189 -0.00189 2.05343 R12 2.05197 -0.00028 0.00000 -0.00209 -0.00209 2.04988 R13 2.61313 -0.00399 0.00000 -0.00402 -0.00401 2.60912 R14 2.06343 -0.00128 0.00000 -0.00159 -0.00159 2.06185 R15 2.05503 -0.00035 0.00000 -0.00145 -0.00145 2.05358 R16 2.05139 -0.00039 0.00000 -0.00129 -0.00129 2.05010 A1 1.59409 0.00307 0.00000 0.06265 0.06277 1.65686 A2 2.11794 -0.00023 0.00000 0.00294 0.00305 2.12099 A3 2.09574 0.00005 0.00000 -0.00011 0.00097 2.09671 A4 1.72151 0.00005 0.00000 -0.02479 -0.02514 1.69637 A5 1.66685 -0.00456 0.00000 -0.05777 -0.05801 1.60884 A6 2.02833 0.00056 0.00000 0.00240 0.00105 2.02937 A7 2.16817 0.00138 0.00000 -0.00840 -0.00862 2.15956 A8 2.05039 -0.00094 0.00000 0.00386 0.00353 2.05392 A9 2.04882 -0.00085 0.00000 -0.00270 -0.00302 2.04581 A10 1.62007 0.00295 0.00000 0.04834 0.04846 1.66853 A11 2.11082 -0.00043 0.00000 0.00224 0.00225 2.11307 A12 2.08594 0.00035 0.00000 0.00844 0.00904 2.09498 A13 1.73579 -0.00037 0.00000 -0.03307 -0.03338 1.70242 A14 1.73210 -0.00589 0.00000 -0.08968 -0.08987 1.64223 A15 2.00732 0.00137 0.00000 0.01905 0.01582 2.02314 A16 1.59854 0.00421 0.00000 0.06404 0.06453 1.66307 A17 1.74933 -0.00626 0.00000 -0.09395 -0.09443 1.65490 A18 1.73417 -0.00088 0.00000 -0.03884 -0.03935 1.69482 A19 2.08892 -0.00001 0.00000 0.00525 0.00653 2.09545 A20 2.11092 -0.00051 0.00000 0.00120 0.00145 2.11237 A21 2.00708 0.00161 0.00000 0.02024 0.01658 2.02366 A22 2.17240 0.00146 0.00000 -0.01063 -0.01096 2.16144 A23 2.04605 -0.00091 0.00000 0.00007 -0.00019 2.04587 A24 2.04945 -0.00095 0.00000 0.00329 0.00298 2.05243 A25 1.59295 0.00265 0.00000 0.05345 0.05362 1.64657 A26 1.68230 -0.00470 0.00000 -0.06119 -0.06129 1.62101 A27 1.70333 0.00063 0.00000 -0.01224 -0.01263 1.69069 A28 2.09844 0.00013 0.00000 0.00144 0.00228 2.10072 A29 2.11631 -0.00027 0.00000 0.00157 0.00151 2.11782 A30 2.02852 0.00052 0.00000 0.00228 0.00132 2.02983 D1 1.49937 -0.00623 0.00000 -0.10346 -0.10361 1.39575 D2 -1.44674 -0.00362 0.00000 -0.05894 -0.05903 -1.50577 D3 -3.02182 -0.00428 0.00000 -0.09313 -0.09307 -3.11488 D4 0.31526 -0.00168 0.00000 -0.04861 -0.04848 0.26678 D5 -0.19610 -0.00275 0.00000 -0.07321 -0.07330 -0.26941 D6 3.14098 -0.00015 0.00000 -0.02868 -0.02872 3.11226 D7 -0.00578 0.00010 0.00000 0.00434 0.00416 -0.00162 D8 -2.11089 0.00002 0.00000 0.00086 0.00169 -2.10920 D9 2.11953 0.00034 0.00000 0.01372 0.01363 2.13316 D10 -2.13505 -0.00027 0.00000 -0.00775 -0.00762 -2.14268 D11 2.04302 -0.00035 0.00000 -0.01123 -0.01009 2.03293 D12 -0.00974 -0.00003 0.00000 0.00162 0.00185 -0.00789 D13 2.09540 0.00016 0.00000 0.00726 0.00608 2.10148 D14 -0.00971 0.00008 0.00000 0.00378 0.00361 -0.00611 D15 -2.06248 0.00040 0.00000 0.01663 0.01555 -2.04693 D16 -1.50820 0.00608 0.00000 0.10844 0.10838 -1.39982 D17 2.98105 0.00476 0.00000 0.11682 0.11684 3.09789 D18 0.27693 0.00104 0.00000 0.03420 0.03402 0.31095 D19 1.43807 0.00347 0.00000 0.06463 0.06466 1.50273 D20 -0.35587 0.00215 0.00000 0.07301 0.07313 -0.28275 D21 -3.05999 -0.00157 0.00000 -0.00961 -0.00970 -3.06968 D22 -0.00265 0.00006 0.00000 0.00020 0.00033 -0.00232 D23 2.10153 0.00013 0.00000 0.00701 0.00520 2.10673 D24 -2.12729 -0.00019 0.00000 -0.00932 -0.00824 -2.13553 D25 2.12684 0.00022 0.00000 0.00812 0.00740 2.13424 D26 -2.05216 0.00030 0.00000 0.01493 0.01227 -2.03989 D27 0.00220 -0.00002 0.00000 -0.00140 -0.00117 0.00104 D28 -2.10604 -0.00005 0.00000 -0.00525 -0.00367 -2.10971 D29 -0.00186 0.00003 0.00000 0.00157 0.00120 -0.00066 D30 2.05251 -0.00029 0.00000 -0.01476 -0.01224 2.04027 D31 1.52563 -0.00599 0.00000 -0.10820 -0.10819 1.41744 D32 -1.42371 -0.00337 0.00000 -0.06336 -0.06345 -1.48716 D33 -0.26731 -0.00119 0.00000 -0.03770 -0.03766 -0.30497 D34 3.06654 0.00143 0.00000 0.00714 0.00708 3.07362 D35 -2.97891 -0.00449 0.00000 -0.11408 -0.11402 -3.09294 D36 0.35493 -0.00187 0.00000 -0.06923 -0.06928 0.28565 D37 -1.51782 0.00657 0.00000 0.11127 0.11115 -1.40666 D38 0.19519 0.00269 0.00000 0.07194 0.07194 0.26713 D39 3.02571 0.00422 0.00000 0.09237 0.09223 3.11794 D40 1.43118 0.00395 0.00000 0.06602 0.06593 1.49711 D41 -3.13900 0.00007 0.00000 0.02669 0.02672 -3.11228 D42 -0.30848 0.00160 0.00000 0.04711 0.04701 -0.26147 Item Value Threshold Converged? Maximum Force 0.006568 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.187862 0.001800 NO RMS Displacement 0.071193 0.001200 NO Predicted change in Energy=-8.014714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860416 -2.650721 0.139694 2 6 0 -1.462061 -1.420992 -0.046211 3 6 0 -0.925150 -0.412171 -0.830229 4 6 0 0.706342 0.403098 0.902183 5 6 0 0.337487 -0.519063 1.868962 6 6 0 0.793255 -1.821926 1.902463 7 1 0 -1.324909 -3.424153 0.742139 8 1 0 -2.280823 -1.151045 0.622480 9 1 0 -0.514539 -0.265240 2.501489 10 1 0 1.655859 -2.117476 1.311275 11 1 0 0.494656 -2.504090 2.691402 12 1 0 -0.059323 -2.971580 -0.520882 13 1 0 -1.454283 0.523091 -0.978775 14 1 0 -0.154187 -0.642802 -1.560347 15 1 0 1.586082 0.226715 0.289234 16 1 0 0.355447 1.428640 0.944859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381583 0.000000 3 C 2.440501 1.385885 0.000000 4 C 3.515954 2.988097 2.515488 0.000000 5 C 2.994880 2.778441 2.981830 1.386036 0.000000 6 C 2.555168 3.007412 3.522489 2.441074 1.380688 7 H 1.084846 2.157072 3.421138 4.335832 3.531690 8 H 2.121242 1.091050 2.119940 3.378868 2.967939 9 H 3.374645 2.953698 3.360139 2.120142 1.091084 10 H 2.826410 3.471208 3.762408 2.724377 2.145704 11 H 2.892912 3.535021 4.335189 3.420213 2.154401 12 H 1.086766 2.144134 2.719545 3.741632 3.447268 13 H 3.417123 2.156199 1.084787 2.867177 3.522234 14 H 2.724084 2.146793 1.086575 2.810422 3.466586 15 H 3.779861 3.481183 2.822704 1.086628 2.147258 16 H 4.332182 3.522209 2.859974 1.084751 2.155884 6 7 8 9 10 6 C 0.000000 7 H 2.898293 0.000000 8 H 3.396821 2.468828 0.000000 9 H 2.119535 3.705502 2.726735 0.000000 10 H 1.086710 3.303982 4.111677 3.091604 0.000000 11 H 1.084866 2.820808 3.716780 2.463127 1.844617 12 H 2.814462 1.844383 3.091389 4.082429 2.651065 13 H 4.341896 4.308018 2.459658 3.690098 4.678665 14 H 3.778761 3.795779 3.089599 4.095231 3.700965 15 H 2.725438 4.691250 4.118522 3.090097 2.558255 16 H 3.416849 5.139484 3.702516 2.459513 3.794769 11 12 13 14 15 11 H 0.000000 12 H 3.293055 0.000000 13 H 5.141244 3.790554 0.000000 14 H 4.686445 2.551998 1.840592 0.000000 15 H 3.797225 3.686833 3.307492 2.684315 0.000000 16 H 4.305364 4.656433 2.792044 3.290388 1.840904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267400 1.226078 0.197578 2 6 0 -1.393404 0.008668 -0.443366 3 6 0 -1.263998 -1.214420 0.195373 4 6 0 1.251459 -1.226934 0.194377 5 6 0 1.384996 -0.005873 -0.447710 6 6 0 1.287732 1.213869 0.191873 7 1 0 -1.399978 2.162912 -0.333135 8 1 0 -1.376863 0.006106 -1.534287 9 1 0 1.349827 -0.008973 -1.538222 10 1 0 1.344980 1.271990 1.275517 11 1 0 1.420744 2.145884 -0.347192 12 1 0 -1.306069 1.278070 1.282410 13 1 0 -1.411212 -2.145082 -0.342177 14 1 0 -1.341413 -1.273679 1.277565 15 1 0 1.342871 -1.286264 1.275526 16 1 0 1.380795 -2.159294 -0.344755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890207 3.1447224 2.1139162 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1906169775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.533755752 A.U. after 14 cycles Convg = 0.4520D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003456997 0.002276691 0.005489039 2 6 -0.002336521 -0.003603162 -0.005320680 3 6 0.005251157 0.004499665 0.005767128 4 6 -0.006629423 -0.001127277 -0.006009359 5 6 0.006270533 0.001449449 0.003318248 6 6 -0.005886959 -0.002820226 -0.003660410 7 1 0.000150345 0.000322262 0.000664260 8 1 -0.002128910 -0.001702725 -0.002617868 9 1 0.002713162 0.000829129 0.002489653 10 1 -0.000180712 -0.000210768 -0.000062333 11 1 -0.000468548 -0.000206291 -0.000245637 12 1 0.000013074 -0.000270116 0.000268336 13 1 0.000179367 0.000494222 0.000683726 14 1 0.000906787 0.000413484 0.000609446 15 1 -0.000611893 -0.000377143 -0.001033259 16 1 -0.000698455 0.000032807 -0.000340290 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629423 RMS 0.002882471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005355188 RMS 0.001655471 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08078 0.00568 0.00997 0.01684 0.01929 Eigenvalues --- 0.02313 0.03596 0.04857 0.05072 0.05508 Eigenvalues --- 0.05684 0.06060 0.06358 0.06889 0.07397 Eigenvalues --- 0.07907 0.07941 0.07979 0.08007 0.08610 Eigenvalues --- 0.08745 0.09191 0.12521 0.13720 0.15568 Eigenvalues --- 0.15596 0.18186 0.25550 0.34425 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35156 0.39058 0.40507 Eigenvalues --- 0.41229 0.444611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D20 1 0.59933 -0.58594 0.16332 -0.15299 0.14067 D42 D36 D4 A10 D39 1 -0.13795 -0.13682 0.13515 -0.12394 -0.12138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05275 0.09663 -0.00349 -0.08078 2 R2 -0.65411 -0.58594 0.00027 0.00568 3 R3 0.00422 -0.00141 -0.01290 0.00997 4 R4 0.00311 -0.00056 0.00006 0.01684 5 R5 -0.04592 -0.10423 -0.00048 0.01929 6 R6 0.00005 0.01848 -0.00330 0.02313 7 R7 0.52539 0.59933 -0.00010 0.03596 8 R8 -0.00324 -0.00364 0.00001 0.04857 9 R9 -0.00236 -0.00080 0.00270 0.05072 10 R10 -0.04859 -0.09814 -0.00021 0.05508 11 R11 -0.00236 -0.00044 -0.00009 0.05684 12 R12 -0.00324 -0.00315 0.00007 0.06060 13 R13 0.04997 0.09312 0.00024 0.06358 14 R14 0.00004 0.02200 -0.00204 0.06889 15 R15 0.00312 -0.00036 -0.00001 0.07397 16 R16 0.00421 -0.00160 0.00003 0.07907 17 A1 0.10567 0.10993 0.00028 0.07941 18 A2 -0.01750 -0.00485 0.00012 0.07979 19 A3 -0.00792 -0.01955 0.00013 0.08007 20 A4 0.01638 -0.03397 -0.00090 0.08610 21 A5 0.02042 0.02804 -0.00126 0.08745 22 A6 -0.01613 -0.00633 -0.00029 0.09191 23 A7 0.00384 -0.04158 0.00401 0.12521 24 A8 -0.00908 0.03013 -0.00065 0.13720 25 A9 0.00678 0.00593 0.00005 0.15568 26 A10 -0.13563 -0.12394 0.00091 0.15596 27 A11 0.02644 0.02319 0.00069 0.18186 28 A12 0.00730 0.02274 0.00391 0.25550 29 A13 -0.02492 -0.04230 0.00043 0.34425 30 A14 0.01977 0.02189 -0.00002 0.34436 31 A15 0.01592 0.00490 0.00002 0.34436 32 A16 -0.11036 -0.11091 -0.00003 0.34437 33 A17 0.01062 0.01994 -0.00013 0.34440 34 A18 -0.03230 -0.04694 0.00001 0.34441 35 A19 0.00697 0.02320 0.00001 0.34441 36 A20 0.02462 0.01994 -0.00009 0.34447 37 A21 0.01457 0.00516 0.00001 0.34598 38 A22 -0.00170 -0.05130 -0.00146 0.35156 39 A23 0.00939 0.02245 -0.00001 0.39058 40 A24 -0.00651 0.02479 -0.00022 0.40507 41 A25 0.09458 0.09704 -0.00083 0.41229 42 A26 0.01431 0.02341 0.00103 0.44461 43 A27 0.03259 -0.01600 0.000001000.00000 44 A28 -0.00641 -0.01221 0.000001000.00000 45 A29 -0.01920 -0.01190 0.000001000.00000 46 A30 -0.01479 -0.00600 0.000001000.00000 47 D1 0.08703 0.08005 0.000001000.00000 48 D2 0.07858 0.10593 0.000001000.00000 49 D3 0.17085 0.10927 0.000001000.00000 50 D4 0.16240 0.13515 0.000001000.00000 51 D5 0.00190 -0.01483 0.000001000.00000 52 D6 -0.00655 0.01105 0.000001000.00000 53 D7 0.00446 0.00818 0.000001000.00000 54 D8 -0.00057 0.00766 0.000001000.00000 55 D9 0.00830 0.01186 0.000001000.00000 56 D10 -0.00231 -0.00319 0.000001000.00000 57 D11 -0.00734 -0.00370 0.000001000.00000 58 D12 0.00153 0.00050 0.000001000.00000 59 D13 0.00902 0.00234 0.000001000.00000 60 D14 0.00399 0.00183 0.000001000.00000 61 D15 0.01285 0.00603 0.000001000.00000 62 D16 0.03588 0.03927 0.000001000.00000 63 D17 0.14595 0.16332 0.000001000.00000 64 D18 -0.02075 -0.00510 0.000001000.00000 65 D19 0.04228 0.01662 0.000001000.00000 66 D20 0.15235 0.14067 0.000001000.00000 67 D21 -0.01434 -0.02775 0.000001000.00000 68 D22 0.00141 -0.00126 0.000001000.00000 69 D23 -0.00676 0.00844 0.000001000.00000 70 D24 0.00494 0.00993 0.000001000.00000 71 D25 -0.00610 -0.01303 0.000001000.00000 72 D26 -0.01427 -0.00333 0.000001000.00000 73 D27 -0.00257 -0.00184 0.000001000.00000 74 D28 0.01011 -0.01021 0.000001000.00000 75 D29 0.00193 -0.00051 0.000001000.00000 76 D30 0.01364 0.00098 0.000001000.00000 77 D31 -0.03840 -0.03141 0.000001000.00000 78 D32 -0.04351 -0.01524 0.000001000.00000 79 D33 0.01408 0.00756 0.000001000.00000 80 D34 0.00897 0.02373 0.000001000.00000 81 D35 -0.14124 -0.15299 0.000001000.00000 82 D36 -0.14635 -0.13682 0.000001000.00000 83 D37 -0.07369 -0.08110 0.000001000.00000 84 D38 -0.00142 0.00246 0.000001000.00000 85 D39 -0.16865 -0.12138 0.000001000.00000 86 D40 -0.06657 -0.09767 0.000001000.00000 87 D41 0.00570 -0.01411 0.000001000.00000 88 D42 -0.16153 -0.13795 0.000001000.00000 RFO step: Lambda0=1.503667785D-04 Lambda=-9.36213550D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.06151855 RMS(Int)= 0.00192555 Iteration 2 RMS(Cart)= 0.00283013 RMS(Int)= 0.00035313 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00035312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 0.00006 0.00000 0.00731 0.00729 2.61811 R2 4.82857 -0.00281 0.00000 -0.20560 -0.20566 4.62291 R3 2.05006 0.00007 0.00000 -0.00003 -0.00003 2.05003 R4 2.05369 -0.00007 0.00000 -0.00058 -0.00058 2.05311 R5 2.61894 0.00192 0.00000 0.00040 0.00038 2.61932 R6 2.06179 -0.00043 0.00000 -0.00021 -0.00021 2.06158 R7 4.75358 -0.00536 0.00000 -0.14894 -0.14889 4.60470 R8 2.04995 0.00024 0.00000 -0.00003 -0.00003 2.04992 R9 2.05333 0.00015 0.00000 -0.00064 -0.00064 2.05269 R10 2.61923 0.00152 0.00000 0.00020 0.00024 2.61947 R11 2.05343 0.00015 0.00000 -0.00059 -0.00059 2.05284 R12 2.04988 0.00025 0.00000 0.00001 0.00001 2.04989 R13 2.60912 0.00066 0.00000 0.00962 0.00962 2.61874 R14 2.06185 -0.00048 0.00000 -0.00014 -0.00014 2.06171 R15 2.05358 -0.00005 0.00000 -0.00061 -0.00061 2.05297 R16 2.05010 0.00008 0.00000 0.00011 0.00011 2.05021 A1 1.65686 0.00168 0.00000 0.05619 0.05566 1.71251 A2 2.12099 -0.00041 0.00000 -0.00073 -0.00124 2.11974 A3 2.09671 0.00026 0.00000 -0.00046 0.00033 2.09704 A4 1.69637 0.00122 0.00000 -0.00049 -0.00041 1.69596 A5 1.60884 -0.00294 0.00000 -0.04657 -0.04650 1.56234 A6 2.02937 0.00013 0.00000 -0.00230 -0.00262 2.02675 A7 2.15956 0.00141 0.00000 -0.00199 -0.00212 2.15743 A8 2.05392 -0.00121 0.00000 -0.00228 -0.00237 2.05156 A9 2.04581 -0.00042 0.00000 -0.00115 -0.00127 2.04453 A10 1.66853 0.00229 0.00000 0.04170 0.04123 1.70976 A11 2.11307 -0.00030 0.00000 0.00168 0.00148 2.11455 A12 2.09498 0.00012 0.00000 0.00402 0.00470 2.09968 A13 1.70242 0.00069 0.00000 -0.00491 -0.00492 1.69749 A14 1.64223 -0.00349 0.00000 -0.06576 -0.06563 1.57660 A15 2.02314 0.00030 0.00000 0.00324 0.00242 2.02557 A16 1.66307 0.00215 0.00000 0.04784 0.04747 1.71054 A17 1.65490 -0.00369 0.00000 -0.07042 -0.07034 1.58456 A18 1.69482 0.00098 0.00000 -0.00641 -0.00653 1.68829 A19 2.09545 0.00016 0.00000 0.00330 0.00413 2.09958 A20 2.11237 -0.00029 0.00000 0.00239 0.00218 2.11455 A21 2.02366 0.00028 0.00000 0.00317 0.00220 2.02586 A22 2.16144 0.00152 0.00000 -0.00272 -0.00305 2.15839 A23 2.04587 -0.00056 0.00000 -0.00013 -0.00016 2.04571 A24 2.05243 -0.00120 0.00000 -0.00274 -0.00274 2.04970 A25 1.64657 0.00190 0.00000 0.05484 0.05431 1.70088 A26 1.62101 -0.00311 0.00000 -0.05060 -0.05046 1.57055 A27 1.69069 0.00123 0.00000 0.00766 0.00765 1.69835 A28 2.10072 0.00006 0.00000 -0.00148 -0.00073 2.09998 A29 2.11782 -0.00023 0.00000 -0.00022 -0.00090 2.11692 A30 2.02983 0.00014 0.00000 -0.00245 -0.00261 2.02723 D1 1.39575 -0.00419 0.00000 -0.08995 -0.09021 1.30554 D2 -1.50577 -0.00301 0.00000 -0.06299 -0.06316 -1.56892 D3 -3.11488 -0.00174 0.00000 -0.05452 -0.05466 3.11364 D4 0.26678 -0.00056 0.00000 -0.02756 -0.02761 0.23918 D5 -0.26941 -0.00180 0.00000 -0.06886 -0.06891 -0.33832 D6 3.11226 -0.00062 0.00000 -0.04190 -0.04186 3.07040 D7 -0.00162 -0.00012 0.00000 0.00160 0.00142 -0.00020 D8 -2.10920 0.00000 0.00000 0.00339 0.00406 -2.10514 D9 2.13316 0.00021 0.00000 0.01310 0.01367 2.14683 D10 -2.14268 -0.00027 0.00000 -0.00910 -0.00971 -2.15238 D11 2.03293 -0.00015 0.00000 -0.00731 -0.00706 2.02586 D12 -0.00789 0.00006 0.00000 0.00240 0.00254 -0.00535 D13 2.10148 -0.00006 0.00000 0.00077 -0.00013 2.10135 D14 -0.00611 0.00006 0.00000 0.00256 0.00252 -0.00359 D15 -2.04693 0.00027 0.00000 0.01227 0.01212 -2.03481 D16 -1.39982 0.00386 0.00000 0.09618 0.09627 -1.30355 D17 3.09789 0.00165 0.00000 0.07503 0.07512 -3.11018 D18 0.31095 0.00116 0.00000 0.04494 0.04494 0.35589 D19 1.50273 0.00258 0.00000 0.06919 0.06917 1.57190 D20 -0.28275 0.00037 0.00000 0.04804 0.04803 -0.23472 D21 -3.06968 -0.00011 0.00000 0.01795 0.01784 -3.05184 D22 -0.00232 -0.00002 0.00000 0.00029 0.00041 -0.00191 D23 2.10673 -0.00012 0.00000 -0.00015 -0.00099 2.10574 D24 -2.13553 -0.00035 0.00000 -0.01079 -0.01080 -2.14633 D25 2.13424 0.00031 0.00000 0.01017 0.01034 2.14458 D26 -2.03989 0.00022 0.00000 0.00974 0.00894 -2.03095 D27 0.00104 -0.00001 0.00000 -0.00091 -0.00086 0.00017 D28 -2.10971 0.00008 0.00000 0.00061 0.00146 -2.10825 D29 -0.00066 -0.00001 0.00000 0.00018 0.00006 -0.00060 D30 2.04027 -0.00025 0.00000 -0.01047 -0.00974 2.03052 D31 1.41744 -0.00420 0.00000 -0.10050 -0.10060 1.31684 D32 -1.48716 -0.00285 0.00000 -0.07236 -0.07237 -1.55953 D33 -0.30497 -0.00120 0.00000 -0.04742 -0.04744 -0.35240 D34 3.07362 0.00015 0.00000 -0.01929 -0.01921 3.05441 D35 -3.09294 -0.00174 0.00000 -0.07731 -0.07735 3.11290 D36 0.28565 -0.00039 0.00000 -0.04917 -0.04912 0.23653 D37 -1.40666 0.00429 0.00000 0.09521 0.09539 -1.31127 D38 0.26713 0.00180 0.00000 0.06868 0.06869 0.33582 D39 3.11794 0.00167 0.00000 0.05138 0.05147 -3.11377 D40 1.49711 0.00301 0.00000 0.06731 0.06743 1.56454 D41 -3.11228 0.00053 0.00000 0.04078 0.04073 -3.07155 D42 -0.26147 0.00039 0.00000 0.02347 0.02351 -0.23796 Item Value Threshold Converged? Maximum Force 0.005355 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.160059 0.001800 NO RMS Displacement 0.061747 0.001200 NO Predicted change in Energy=-4.859499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827962 -2.632308 0.179926 2 6 0 -1.467034 -1.428373 -0.068228 3 6 0 -0.902772 -0.397323 -0.802919 4 6 0 0.674985 0.391008 0.878367 5 6 0 0.358273 -0.513752 1.879645 6 6 0 0.755134 -1.841445 1.868983 7 1 0 -1.292519 -3.406280 0.781596 8 1 0 -2.341493 -1.187071 0.537780 9 1 0 -0.433413 -0.231247 2.575147 10 1 0 1.582997 -2.161392 1.242476 11 1 0 0.463706 -2.523052 2.661156 12 1 0 0.006105 -2.945701 -0.441770 13 1 0 -1.427846 0.540650 -0.948638 14 1 0 -0.083339 -0.596774 -1.487507 15 1 0 1.508224 0.197831 0.208685 16 1 0 0.320391 1.415517 0.915036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385443 0.000000 3 C 2.442691 1.386083 0.000000 4 C 3.447769 2.965542 2.436700 0.000000 5 C 2.963862 2.821788 2.966469 1.386165 0.000000 6 C 2.446339 2.976818 3.460231 2.443684 1.385778 7 H 1.084828 2.159808 3.422925 4.277830 3.506785 8 H 2.123098 1.090940 2.119220 3.421327 3.089125 9 H 3.414359 3.080408 3.414558 2.120096 1.091008 10 H 2.676472 3.399699 3.670781 2.733461 2.149570 11 H 2.799437 3.517900 4.287867 3.422678 2.158510 12 H 1.086458 2.147547 2.729600 3.650176 3.380438 13 H 3.420699 2.157247 1.084772 2.789666 3.507302 14 H 2.734629 2.149540 1.086237 2.673598 3.397002 15 H 3.669915 3.401968 2.681502 1.086315 2.149615 16 H 4.271298 3.499915 2.780986 1.084758 2.157310 6 7 8 9 10 6 C 0.000000 7 H 2.797142 0.000000 8 H 3.433571 2.466714 0.000000 9 H 2.122275 3.746427 2.950463 0.000000 10 H 1.086386 3.167136 4.104573 3.093119 0.000000 11 H 1.084923 2.719773 3.763338 2.462639 1.842896 12 H 2.668334 1.842603 3.092493 4.082061 2.436886 13 H 4.287047 4.311645 2.455446 3.741895 4.600782 14 H 3.676720 3.808447 3.090226 4.094058 3.560550 15 H 2.735394 4.600218 4.104459 3.090988 2.576868 16 H 3.421522 5.086158 3.741846 2.456831 3.807318 11 12 13 14 15 11 H 0.000000 12 H 3.164836 0.000000 13 H 5.098516 3.803653 0.000000 14 H 4.606649 2.572746 1.841686 0.000000 15 H 3.809047 3.544184 3.174496 2.457954 0.000000 16 H 4.310662 4.578200 2.700926 3.159829 1.841912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202436 1.236529 0.190938 2 6 0 -1.413475 0.018295 -0.434217 3 6 0 -1.236444 -1.205925 0.191222 4 6 0 1.200066 -1.236343 0.190063 5 6 0 1.408074 -0.018190 -0.437864 6 6 0 1.243723 1.206951 0.188554 7 1 0 -1.327046 2.174315 -0.339989 8 1 0 -1.484041 0.015420 -1.522869 9 1 0 1.466181 -0.022013 -1.527317 10 1 0 1.245312 1.273074 1.272924 11 1 0 1.392479 2.138372 -0.347528 12 1 0 -1.191438 1.298650 1.275562 13 1 0 -1.385404 -2.136932 -0.345217 14 1 0 -1.243075 -1.273578 1.275330 15 1 0 1.214695 -1.303611 1.274194 16 1 0 1.315299 -2.171599 -0.347260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927118 3.2573741 2.1581033 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4827082908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538475355 A.U. after 13 cycles Convg = 0.6213D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004438079 0.003234608 0.006001497 2 6 -0.001673310 -0.002592844 -0.004363185 3 6 0.005155307 0.003174731 0.006623819 4 6 -0.006659009 -0.002311647 -0.005383554 5 6 0.005277160 0.000578989 0.002308129 6 6 -0.006795197 -0.001452640 -0.005120832 7 1 -0.000889588 -0.000240897 -0.000801252 8 1 -0.001069328 -0.001166100 -0.001498863 9 1 0.001709033 0.000338748 0.001310045 10 1 0.000482667 0.000216542 0.000746805 11 1 0.000712981 0.000425534 0.000732673 12 1 -0.000742606 -0.000503174 -0.000467649 13 1 -0.000811043 -0.000337351 -0.000892628 14 1 -0.000303059 -0.000063432 -0.000377453 15 1 0.000232673 0.000202629 0.000244401 16 1 0.000935242 0.000496304 0.000938045 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795197 RMS 0.002813653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003348475 RMS 0.001078158 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08059 0.00567 0.00984 0.01600 0.01933 Eigenvalues --- 0.02291 0.03688 0.04955 0.05258 0.05459 Eigenvalues --- 0.05762 0.06054 0.06232 0.06637 0.07127 Eigenvalues --- 0.08021 0.08043 0.08111 0.08159 0.08810 Eigenvalues --- 0.08894 0.08943 0.12626 0.14387 0.15472 Eigenvalues --- 0.15501 0.18555 0.25570 0.34426 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35163 0.38993 0.40484 Eigenvalues --- 0.41212 0.444881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D42 1 0.60569 -0.58214 0.15880 -0.14836 -0.13893 D20 D4 D36 D39 A10 1 0.13806 0.13679 -0.13405 -0.12424 -0.12158 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05286 0.09609 -0.00192 -0.08059 2 R2 -0.64749 -0.58214 -0.00002 0.00567 3 R3 0.00433 -0.00138 -0.00857 0.00984 4 R4 0.00322 -0.00060 0.00002 0.01600 5 R5 -0.04548 -0.10414 -0.00023 0.01933 6 R6 0.00006 0.01846 -0.00149 0.02291 7 R7 0.53229 0.60569 -0.00004 0.03688 8 R8 -0.00315 -0.00360 0.00002 0.04955 9 R9 -0.00226 -0.00079 -0.00011 0.05258 10 R10 -0.04805 -0.09814 0.00071 0.05459 11 R11 -0.00227 -0.00044 -0.00005 0.05762 12 R12 -0.00315 -0.00311 0.00005 0.06054 13 R13 0.04988 0.09237 -0.00083 0.06232 14 R14 0.00006 0.02195 0.00164 0.06637 15 R15 0.00323 -0.00038 -0.00003 0.07127 16 R16 0.00432 -0.00159 0.00026 0.08021 17 A1 0.10206 0.10979 0.00040 0.08043 18 A2 -0.02055 -0.00707 0.00000 0.08111 19 A3 -0.00782 -0.01909 0.00007 0.08159 20 A4 0.01837 -0.03323 -0.00122 0.08810 21 A5 0.02338 0.02890 0.00026 0.08894 22 A6 -0.01561 -0.00660 -0.00019 0.08943 23 A7 0.00436 -0.04112 0.00341 0.12626 24 A8 -0.00853 0.02954 -0.00029 0.14387 25 A9 0.00645 0.00574 -0.00001 0.15472 26 A10 -0.13779 -0.12158 0.00085 0.15501 27 A11 0.02759 0.02255 0.00091 0.18555 28 A12 0.00252 0.01968 0.00135 0.25570 29 A13 -0.02465 -0.04255 0.00022 0.34426 30 A14 0.02487 0.02381 -0.00001 0.34436 31 A15 0.01457 0.00318 -0.00001 0.34436 32 A16 -0.11345 -0.10871 -0.00007 0.34437 33 A17 0.01590 0.02191 -0.00028 0.34440 34 A18 -0.03155 -0.04717 -0.00002 0.34441 35 A19 0.00294 0.02063 -0.00002 0.34441 36 A20 0.02582 0.01916 -0.00004 0.34447 37 A21 0.01280 0.00336 0.00004 0.34598 38 A22 -0.00153 -0.05074 -0.00068 0.35163 39 A23 0.00923 0.02210 -0.00038 0.38993 40 A24 -0.00581 0.02441 -0.00067 0.40484 41 A25 0.09113 0.09714 -0.00030 0.41212 42 A26 0.01786 0.02451 -0.00090 0.44488 43 A27 0.03389 -0.01567 0.000001000.00000 44 A28 -0.00622 -0.01151 0.000001000.00000 45 A29 -0.02283 -0.01471 0.000001000.00000 46 A30 -0.01414 -0.00614 0.000001000.00000 47 D1 0.09187 0.08193 0.000001000.00000 48 D2 0.08095 0.10616 0.000001000.00000 49 D3 0.17576 0.11256 0.000001000.00000 50 D4 0.16483 0.13679 0.000001000.00000 51 D5 0.00544 -0.01348 0.000001000.00000 52 D6 -0.00549 0.01075 0.000001000.00000 53 D7 0.00390 0.00797 0.000001000.00000 54 D8 0.00046 0.00840 0.000001000.00000 55 D9 0.01005 0.01209 0.000001000.00000 56 D10 -0.00432 -0.00309 0.000001000.00000 57 D11 -0.00776 -0.00265 0.000001000.00000 58 D12 0.00182 0.00103 0.000001000.00000 59 D13 0.00728 0.00139 0.000001000.00000 60 D14 0.00384 0.00182 0.000001000.00000 61 D15 0.01342 0.00551 0.000001000.00000 62 D16 0.02809 0.03442 0.000001000.00000 63 D17 0.14009 0.15880 0.000001000.00000 64 D18 -0.02478 -0.00668 0.000001000.00000 65 D19 0.03686 0.01368 0.000001000.00000 66 D20 0.14886 0.13806 0.000001000.00000 67 D21 -0.01601 -0.02742 0.000001000.00000 68 D22 0.00145 -0.00167 0.000001000.00000 69 D23 -0.00415 0.01219 0.000001000.00000 70 D24 0.00864 0.01513 0.000001000.00000 71 D25 -0.00948 -0.01836 0.000001000.00000 72 D26 -0.01508 -0.00451 0.000001000.00000 73 D27 -0.00229 -0.00156 0.000001000.00000 74 D28 0.00713 -0.01466 0.000001000.00000 75 D29 0.00153 -0.00080 0.000001000.00000 76 D30 0.01432 0.00214 0.000001000.00000 77 D31 -0.03068 -0.02614 0.000001000.00000 78 D32 -0.03825 -0.01184 0.000001000.00000 79 D33 0.01822 0.00934 0.000001000.00000 80 D34 0.01066 0.02365 0.000001000.00000 81 D35 -0.13534 -0.14836 0.000001000.00000 82 D36 -0.14290 -0.13405 0.000001000.00000 83 D37 -0.07931 -0.08352 0.000001000.00000 84 D38 -0.00511 0.00112 0.000001000.00000 85 D39 -0.17345 -0.12424 0.000001000.00000 86 D40 -0.06961 -0.09821 0.000001000.00000 87 D41 0.00459 -0.01357 0.000001000.00000 88 D42 -0.16375 -0.13893 0.000001000.00000 RFO step: Lambda0=4.553884090D-05 Lambda=-5.16036635D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05072437 RMS(Int)= 0.00251831 Iteration 2 RMS(Cart)= 0.00366245 RMS(Int)= 0.00040068 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00040067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61811 -0.00064 0.00000 0.00411 0.00406 2.62217 R2 4.62291 -0.00271 0.00000 -0.21938 -0.21944 4.40347 R3 2.05003 0.00011 0.00000 0.00031 0.00031 2.05034 R4 2.05311 -0.00016 0.00000 -0.00104 -0.00104 2.05207 R5 2.61932 0.00053 0.00000 -0.00199 -0.00199 2.61733 R6 2.06158 -0.00023 0.00000 0.00001 0.00001 2.06159 R7 4.60470 -0.00335 0.00000 -0.15529 -0.15522 4.44947 R8 2.04992 0.00022 0.00000 0.00049 0.00049 2.05041 R9 2.05269 0.00002 0.00000 -0.00065 -0.00065 2.05204 R10 2.61947 0.00014 0.00000 -0.00300 -0.00297 2.61650 R11 2.05284 -0.00001 0.00000 -0.00075 -0.00075 2.05209 R12 2.04989 0.00020 0.00000 0.00041 0.00041 2.05030 R13 2.61874 -0.00092 0.00000 0.00389 0.00391 2.62265 R14 2.06171 -0.00032 0.00000 -0.00017 -0.00017 2.06153 R15 2.05297 -0.00013 0.00000 -0.00095 -0.00095 2.05202 R16 2.05021 0.00008 0.00000 0.00024 0.00024 2.05044 A1 1.71251 0.00085 0.00000 0.05110 0.05053 1.76304 A2 2.11974 -0.00059 0.00000 -0.00630 -0.00763 2.11212 A3 2.09704 0.00011 0.00000 -0.00305 -0.00294 2.09409 A4 1.69596 0.00175 0.00000 0.02103 0.02120 1.71716 A5 1.56234 -0.00118 0.00000 -0.02602 -0.02579 1.53655 A6 2.02675 0.00005 0.00000 -0.00530 -0.00539 2.02136 A7 2.15743 0.00020 0.00000 -0.00579 -0.00598 2.15145 A8 2.05156 -0.00056 0.00000 -0.00266 -0.00273 2.04883 A9 2.04453 0.00020 0.00000 0.00224 0.00212 2.04665 A10 1.70976 0.00147 0.00000 0.04043 0.03989 1.74966 A11 2.11455 -0.00041 0.00000 -0.00199 -0.00289 2.11166 A12 2.09968 -0.00008 0.00000 -0.00118 -0.00069 2.09899 A13 1.69749 0.00135 0.00000 0.02090 0.02087 1.71837 A14 1.57660 -0.00151 0.00000 -0.04171 -0.04144 1.53515 A15 2.02557 0.00006 0.00000 -0.00382 -0.00367 2.02190 A16 1.71054 0.00109 0.00000 0.04214 0.04163 1.75217 A17 1.58456 -0.00161 0.00000 -0.04585 -0.04553 1.53903 A18 1.68829 0.00178 0.00000 0.02285 0.02272 1.71101 A19 2.09958 -0.00001 0.00000 -0.00146 -0.00099 2.09859 A20 2.11455 -0.00044 0.00000 -0.00147 -0.00239 2.11215 A21 2.02586 0.00004 0.00000 -0.00394 -0.00374 2.02212 A22 2.15839 0.00029 0.00000 -0.00631 -0.00668 2.15171 A23 2.04571 0.00003 0.00000 0.00209 0.00204 2.04775 A24 2.04970 -0.00048 0.00000 -0.00225 -0.00223 2.04747 A25 1.70088 0.00158 0.00000 0.05548 0.05499 1.75587 A26 1.57055 -0.00144 0.00000 -0.03010 -0.02983 1.54072 A27 1.69835 0.00136 0.00000 0.02442 0.02448 1.72282 A28 2.09998 -0.00009 0.00000 -0.00492 -0.00480 2.09518 A29 2.11692 -0.00045 0.00000 -0.00540 -0.00701 2.10991 A30 2.02723 0.00007 0.00000 -0.00538 -0.00545 2.02178 D1 1.30554 -0.00257 0.00000 -0.08584 -0.08598 1.21956 D2 -1.56892 -0.00194 0.00000 -0.05876 -0.05884 -1.62776 D3 3.11364 -0.00007 0.00000 -0.02835 -0.02865 3.08499 D4 0.23918 0.00057 0.00000 -0.00128 -0.00151 0.23767 D5 -0.33832 -0.00171 0.00000 -0.08509 -0.08502 -0.42334 D6 3.07040 -0.00108 0.00000 -0.05801 -0.05788 3.01253 D7 -0.00020 -0.00014 0.00000 -0.00037 -0.00053 -0.00073 D8 -2.10514 0.00005 0.00000 0.00490 0.00541 -2.09973 D9 2.14683 0.00009 0.00000 0.01309 0.01409 2.16092 D10 -2.15238 -0.00018 0.00000 -0.01163 -0.01270 -2.16508 D11 2.02586 0.00001 0.00000 -0.00637 -0.00676 2.01911 D12 -0.00535 0.00006 0.00000 0.00182 0.00193 -0.00343 D13 2.10135 -0.00015 0.00000 -0.00385 -0.00451 2.09684 D14 -0.00359 0.00003 0.00000 0.00142 0.00143 -0.00216 D15 -2.03481 0.00008 0.00000 0.00961 0.01011 -2.02469 D16 -1.30355 0.00236 0.00000 0.09155 0.09161 -1.21194 D17 -3.11018 -0.00011 0.00000 0.04047 0.04064 -3.06954 D18 0.35589 0.00146 0.00000 0.06657 0.06657 0.42246 D19 1.57190 0.00163 0.00000 0.06388 0.06382 1.63572 D20 -0.23472 -0.00085 0.00000 0.01281 0.01285 -0.22187 D21 -3.05184 0.00072 0.00000 0.03891 0.03878 -3.01306 D22 -0.00191 -0.00004 0.00000 -0.00037 -0.00023 -0.00215 D23 2.10574 -0.00022 0.00000 -0.00553 -0.00601 2.09972 D24 -2.14633 -0.00027 0.00000 -0.01418 -0.01495 -2.16127 D25 2.14458 0.00022 0.00000 0.01258 0.01345 2.15803 D26 -2.03095 0.00005 0.00000 0.00742 0.00767 -2.02328 D27 0.00017 0.00000 0.00000 -0.00122 -0.00127 -0.00109 D28 -2.10825 0.00016 0.00000 0.00413 0.00474 -2.10351 D29 -0.00060 -0.00002 0.00000 -0.00103 -0.00104 -0.00164 D30 2.03052 -0.00007 0.00000 -0.00968 -0.00998 2.02055 D31 1.31684 -0.00268 0.00000 -0.09706 -0.09704 1.21980 D32 -1.55953 -0.00192 0.00000 -0.06817 -0.06806 -1.62759 D33 -0.35240 -0.00144 0.00000 -0.06822 -0.06818 -0.42058 D34 3.05441 -0.00067 0.00000 -0.03933 -0.03920 3.01521 D35 3.11290 0.00005 0.00000 -0.04250 -0.04261 3.07029 D36 0.23653 0.00081 0.00000 -0.01361 -0.01363 0.22290 D37 -1.31127 0.00253 0.00000 0.09028 0.09043 -1.22084 D38 0.33582 0.00178 0.00000 0.08724 0.08714 0.42297 D39 -3.11377 -0.00001 0.00000 0.02604 0.02631 -3.08746 D40 1.56454 0.00184 0.00000 0.06194 0.06206 1.62660 D41 -3.07155 0.00108 0.00000 0.05890 0.05877 -3.01278 D42 -0.23796 -0.00070 0.00000 -0.00230 -0.00207 -0.24003 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.150775 0.001800 NO RMS Displacement 0.051556 0.001200 NO Predicted change in Energy=-2.836964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795068 -2.611296 0.221619 2 6 0 -1.465537 -1.435977 -0.085807 3 6 0 -0.880032 -0.384089 -0.770664 4 6 0 0.643141 0.378102 0.855055 5 6 0 0.376905 -0.510598 1.882880 6 6 0 0.711051 -1.856642 1.831590 7 1 0 -1.272884 -3.391259 0.805191 8 1 0 -2.386431 -1.225993 0.460113 9 1 0 -0.353627 -0.204446 2.633009 10 1 0 1.517825 -2.192371 1.186966 11 1 0 0.439526 -2.529136 2.638655 12 1 0 0.056798 -2.922271 -0.375720 13 1 0 -1.417271 0.544401 -0.933685 14 1 0 -0.032289 -0.561778 -1.425583 15 1 0 1.443810 0.175036 0.150136 16 1 0 0.307520 1.408603 0.905981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387594 0.000000 3 C 2.439733 1.385032 0.000000 4 C 3.377305 2.936431 2.354560 0.000000 5 C 2.923396 2.850727 2.938910 1.384591 0.000000 6 C 2.330215 2.931024 3.386987 2.439737 1.387847 7 H 1.084991 2.157341 3.417707 4.228678 3.490190 8 H 2.123295 1.090948 2.119634 3.450711 3.189370 9 H 3.435491 3.185117 3.448821 2.119913 1.090917 10 H 2.541037 3.330546 3.584957 2.735429 2.148106 11 H 2.715333 3.499565 4.238622 3.416830 2.156297 12 H 1.085907 2.147236 2.734227 3.570864 3.319625 13 H 3.417644 2.154790 1.085032 2.733595 3.502160 14 H 2.737815 2.147888 1.085891 2.557516 3.334064 15 H 3.575099 3.333967 2.561394 1.085917 2.147273 16 H 4.224174 3.495570 2.726750 1.084974 2.154641 6 7 8 9 10 6 C 0.000000 7 H 2.710081 0.000000 8 H 3.445731 2.459155 0.000000 9 H 2.122631 3.787048 3.146002 0.000000 10 H 1.085882 3.061232 4.087227 3.089534 0.000000 11 H 1.085048 2.652771 3.798718 2.456279 1.839441 12 H 2.536894 1.839172 3.089554 4.075227 2.260386 13 H 4.235741 4.305108 2.452802 3.796501 4.538928 14 H 3.583071 3.810694 3.088529 4.086944 3.447767 15 H 2.737141 4.530782 4.090198 3.088599 2.585558 16 H 3.417809 5.054356 3.794373 2.453910 3.809306 11 12 13 14 15 11 H 0.000000 12 H 3.063902 0.000000 13 H 5.065169 3.808151 0.000000 14 H 4.539949 2.584971 1.839502 0.000000 15 H 3.809707 3.434188 3.081701 2.281371 0.000000 16 H 4.304112 4.523505 2.665731 3.071492 1.839604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146923 1.233445 0.184472 2 6 0 -1.426508 0.017405 -0.422565 3 6 0 -1.194287 -1.205827 0.184137 4 6 0 1.160116 -1.233083 0.184298 5 6 0 1.424000 -0.017845 -0.424517 6 6 0 1.183136 1.206545 0.182915 7 1 0 -1.294715 2.169292 -0.344256 8 1 0 -1.577252 0.018753 -1.503047 9 1 0 1.568506 -0.020335 -1.505818 10 1 0 1.152046 1.279413 1.265904 11 1 0 1.357844 2.136106 -0.348800 12 1 0 -1.108214 1.303162 1.267447 13 1 0 -1.364560 -2.135246 -0.349232 14 1 0 -1.156536 -1.281357 1.266741 15 1 0 1.124702 -1.306000 1.267186 16 1 0 1.300973 -2.167630 -0.348570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4223972 3.3836170 2.2092966 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1715543118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541268537 A.U. after 13 cycles Convg = 0.4278D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005196764 0.001608538 0.006231361 2 6 -0.002587209 -0.000788066 -0.003284340 3 6 0.003672050 0.002535941 0.004549942 4 6 -0.004583759 -0.001007304 -0.004323750 5 6 0.003033376 0.001642351 0.002640068 6 6 -0.005693916 -0.003145580 -0.005068884 7 1 -0.001140543 -0.000840237 -0.001505108 8 1 -0.000278539 -0.000439421 -0.000584867 9 1 0.000676223 0.000138083 0.000411904 10 1 0.001383207 0.000505031 0.001623742 11 1 0.001407992 0.000331104 0.001143156 12 1 -0.001475880 -0.000953016 -0.001406887 13 1 -0.001027373 -0.000517802 -0.001534650 14 1 -0.001080694 -0.000437285 -0.001128578 15 1 0.000960354 0.000596365 0.001053183 16 1 0.001537948 0.000771299 0.001183707 ------------------------------------------------------------------- Cartesian Forces: Max 0.006231361 RMS 0.002443531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001870324 RMS 0.000788781 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08086 0.00568 0.00941 0.01509 0.01941 Eigenvalues --- 0.02284 0.03781 0.04997 0.05153 0.05552 Eigenvalues --- 0.06008 0.06116 0.06139 0.06416 0.06819 Eigenvalues --- 0.07984 0.08071 0.08193 0.08286 0.08794 Eigenvalues --- 0.08928 0.09327 0.12813 0.15083 0.15357 Eigenvalues --- 0.15394 0.18907 0.25528 0.34426 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35168 0.38925 0.40441 Eigenvalues --- 0.41188 0.445251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D35 D42 1 0.59983 -0.59197 0.15834 -0.14758 -0.13813 D20 D4 D36 D39 A10 1 0.13748 0.13641 -0.13327 -0.12348 -0.11709 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05275 0.09637 0.00028 -0.08086 2 R2 -0.63821 -0.59197 0.00004 0.00568 3 R3 0.00441 -0.00130 -0.00487 0.00941 4 R4 0.00334 -0.00065 0.00003 0.01509 5 R5 -0.04504 -0.10381 -0.00010 0.01941 6 R6 0.00007 0.01842 -0.00066 0.02284 7 R7 0.54085 0.59983 0.00000 0.03781 8 R8 -0.00310 -0.00352 0.00012 0.04997 9 R9 -0.00217 -0.00085 -0.00006 0.05153 10 R10 -0.04735 -0.09765 0.00300 0.05552 11 R11 -0.00218 -0.00051 0.00000 0.06008 12 R12 -0.00309 -0.00303 -0.00015 0.06116 13 R13 0.04989 0.09275 0.00226 0.06139 14 R14 0.00008 0.02192 -0.00084 0.06416 15 R15 0.00334 -0.00043 -0.00001 0.06819 16 R16 0.00440 -0.00151 -0.00002 0.07984 17 A1 0.09888 0.11324 0.00098 0.08071 18 A2 -0.02549 -0.01141 0.00029 0.08193 19 A3 -0.00994 -0.02053 0.00017 0.08286 20 A4 0.01947 -0.03176 -0.00010 0.08794 21 A5 0.02588 0.02813 0.00007 0.08928 22 A6 -0.01664 -0.00837 0.00023 0.09327 23 A7 0.00491 -0.04064 0.00238 0.12813 24 A8 -0.00775 0.02875 -0.00007 0.15083 25 A9 0.00598 0.00529 0.00011 0.15357 26 A10 -0.14048 -0.11709 0.00044 0.15394 27 A11 0.03254 0.02493 0.00073 0.18907 28 A12 0.00100 0.01957 0.00125 0.25528 29 A13 -0.02552 -0.04225 0.00026 0.34426 30 A14 0.02859 0.02201 -0.00001 0.34436 31 A15 0.01482 0.00364 0.00002 0.34436 32 A16 -0.11637 -0.10362 -0.00006 0.34437 33 A17 0.01984 0.01995 -0.00048 0.34440 34 A18 -0.03238 -0.04692 -0.00004 0.34441 35 A19 0.00157 0.02060 0.00000 0.34441 36 A20 0.03045 0.02126 0.00024 0.34447 37 A21 0.01288 0.00371 -0.00002 0.34598 38 A22 -0.00104 -0.04999 -0.00075 0.35168 39 A23 0.00881 0.02146 0.00007 0.38925 40 A24 -0.00503 0.02373 0.00035 0.40441 41 A25 0.08822 0.10107 0.00021 0.41188 42 A26 0.02091 0.02379 0.00233 0.44525 43 A27 0.03425 -0.01441 0.000001000.00000 44 A28 -0.00832 -0.01293 0.000001000.00000 45 A29 -0.02834 -0.01952 0.000001000.00000 46 A30 -0.01516 -0.00793 0.000001000.00000 47 D1 0.09693 0.07743 0.000001000.00000 48 D2 0.08360 0.10201 0.000001000.00000 49 D3 0.17899 0.11184 0.000001000.00000 50 D4 0.16566 0.13641 0.000001000.00000 51 D5 0.01019 -0.01795 0.000001000.00000 52 D6 -0.00313 0.00662 0.000001000.00000 53 D7 0.00353 0.00788 0.000001000.00000 54 D8 0.00128 0.00881 0.000001000.00000 55 D9 0.01198 0.01373 0.000001000.00000 56 D10 -0.00641 -0.00436 0.000001000.00000 57 D11 -0.00866 -0.00343 0.000001000.00000 58 D12 0.00204 0.00148 0.000001000.00000 59 D13 0.00596 0.00102 0.000001000.00000 60 D14 0.00372 0.00195 0.000001000.00000 61 D15 0.01442 0.00686 0.000001000.00000 62 D16 0.02026 0.03624 0.000001000.00000 63 D17 0.13501 0.15834 0.000001000.00000 64 D18 -0.02959 -0.00336 0.000001000.00000 65 D19 0.03142 0.01537 0.000001000.00000 66 D20 0.14617 0.13748 0.000001000.00000 67 D21 -0.01843 -0.02422 0.000001000.00000 68 D22 0.00154 -0.00195 0.000001000.00000 69 D23 -0.00125 0.01557 0.000001000.00000 70 D24 0.01350 0.02059 0.000001000.00000 71 D25 -0.01417 -0.02402 0.000001000.00000 72 D26 -0.01696 -0.00650 0.000001000.00000 73 D27 -0.00221 -0.00148 0.000001000.00000 74 D28 0.00422 -0.01845 0.000001000.00000 75 D29 0.00143 -0.00093 0.000001000.00000 76 D30 0.01618 0.00408 0.000001000.00000 77 D31 -0.02260 -0.02768 0.000001000.00000 78 D32 -0.03274 -0.01337 0.000001000.00000 79 D33 0.02315 0.00606 0.000001000.00000 80 D34 0.01300 0.02036 0.000001000.00000 81 D35 -0.13003 -0.14758 0.000001000.00000 82 D36 -0.14018 -0.13327 0.000001000.00000 83 D37 -0.08518 -0.07953 0.000001000.00000 84 D38 -0.01009 0.00552 0.000001000.00000 85 D39 -0.17663 -0.12348 0.000001000.00000 86 D40 -0.07288 -0.09419 0.000001000.00000 87 D41 0.00221 -0.00914 0.000001000.00000 88 D42 -0.16432 -0.13813 0.000001000.00000 RFO step: Lambda0=9.843590573D-07 Lambda=-2.36143113D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03433226 RMS(Int)= 0.00127373 Iteration 2 RMS(Cart)= 0.00144948 RMS(Int)= 0.00065816 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00065816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62217 0.00167 0.00000 0.00963 0.00958 2.63175 R2 4.40347 -0.00145 0.00000 -0.18581 -0.18588 4.21758 R3 2.05034 0.00030 0.00000 0.00169 0.00169 2.05203 R4 2.05207 -0.00011 0.00000 -0.00096 -0.00096 2.05111 R5 2.61733 0.00102 0.00000 0.00444 0.00446 2.62179 R6 2.06159 -0.00014 0.00000 0.00004 0.00004 2.06163 R7 4.44947 -0.00036 0.00000 -0.15126 -0.15119 4.29829 R8 2.05041 0.00030 0.00000 0.00172 0.00172 2.05213 R9 2.05204 -0.00009 0.00000 -0.00080 -0.00080 2.05124 R10 2.61650 0.00116 0.00000 0.00539 0.00541 2.62191 R11 2.05209 -0.00009 0.00000 -0.00080 -0.00080 2.05129 R12 2.05030 0.00031 0.00000 0.00180 0.00180 2.05210 R13 2.62265 0.00156 0.00000 0.00992 0.00993 2.63258 R14 2.06153 -0.00013 0.00000 0.00012 0.00012 2.06165 R15 2.05202 -0.00009 0.00000 -0.00085 -0.00085 2.05117 R16 2.05044 0.00029 0.00000 0.00166 0.00166 2.05210 A1 1.76304 0.00025 0.00000 0.03863 0.03810 1.80114 A2 2.11212 -0.00049 0.00000 -0.01142 -0.01359 2.09853 A3 2.09409 -0.00025 0.00000 -0.00929 -0.01060 2.08349 A4 1.71716 0.00155 0.00000 0.04009 0.04041 1.75757 A5 1.53655 0.00070 0.00000 0.01394 0.01430 1.55085 A6 2.02136 -0.00014 0.00000 -0.01264 -0.01407 2.00729 A7 2.15145 0.00007 0.00000 -0.00552 -0.00573 2.14573 A8 2.04883 -0.00019 0.00000 -0.00280 -0.00285 2.04598 A9 2.04665 0.00005 0.00000 0.00179 0.00171 2.04836 A10 1.74966 0.00059 0.00000 0.03699 0.03650 1.78616 A11 2.11166 -0.00036 0.00000 -0.00600 -0.00808 2.10358 A12 2.09899 -0.00029 0.00000 -0.00887 -0.00943 2.08956 A13 1.71837 0.00126 0.00000 0.04331 0.04332 1.76168 A14 1.53515 0.00027 0.00000 -0.00514 -0.00476 1.53040 A15 2.02190 -0.00007 0.00000 -0.01136 -0.01206 2.00984 A16 1.75217 0.00012 0.00000 0.03502 0.03450 1.78667 A17 1.53903 0.00026 0.00000 -0.00865 -0.00821 1.53082 A18 1.71101 0.00168 0.00000 0.04811 0.04801 1.75902 A19 2.09859 -0.00022 0.00000 -0.00908 -0.00966 2.08894 A20 2.11215 -0.00038 0.00000 -0.00517 -0.00725 2.10490 A21 2.02212 -0.00009 0.00000 -0.01168 -0.01232 2.00981 A22 2.15171 0.00008 0.00000 -0.00570 -0.00611 2.14560 A23 2.04775 -0.00004 0.00000 0.00099 0.00098 2.04872 A24 2.04747 -0.00012 0.00000 -0.00223 -0.00218 2.04529 A25 1.75587 0.00080 0.00000 0.04601 0.04554 1.80140 A26 1.54072 0.00051 0.00000 0.01042 0.01082 1.55154 A27 1.72282 0.00114 0.00000 0.03777 0.03798 1.76080 A28 2.09518 -0.00033 0.00000 -0.01118 -0.01260 2.08258 A29 2.10991 -0.00040 0.00000 -0.00992 -0.01231 2.09760 A30 2.02178 -0.00015 0.00000 -0.01321 -0.01456 2.00722 D1 1.21956 -0.00091 0.00000 -0.07416 -0.07426 1.14529 D2 -1.62776 -0.00064 0.00000 -0.04861 -0.04864 -1.67641 D3 3.08499 0.00097 0.00000 -0.00275 -0.00337 3.08162 D4 0.23767 0.00124 0.00000 0.02280 0.02225 0.25992 D5 -0.42334 -0.00182 0.00000 -0.11128 -0.11088 -0.53422 D6 3.01253 -0.00155 0.00000 -0.08573 -0.08526 2.92727 D7 -0.00073 -0.00008 0.00000 -0.00067 -0.00076 -0.00150 D8 -2.09973 0.00010 0.00000 0.00524 0.00542 -2.09431 D9 2.16092 0.00012 0.00000 0.01544 0.01618 2.17710 D10 -2.16508 -0.00015 0.00000 -0.01386 -0.01458 -2.17966 D11 2.01911 0.00002 0.00000 -0.00795 -0.00839 2.01072 D12 -0.00343 0.00005 0.00000 0.00226 0.00236 -0.00106 D13 2.09684 -0.00017 0.00000 -0.00446 -0.00480 2.09204 D14 -0.00216 0.00001 0.00000 0.00145 0.00139 -0.00077 D15 -2.02469 0.00003 0.00000 0.01165 0.01215 -2.01255 D16 -1.21194 0.00086 0.00000 0.07514 0.07523 -1.13671 D17 -3.06954 -0.00095 0.00000 -0.00074 -0.00030 -3.06984 D18 0.42246 0.00147 0.00000 0.08920 0.08899 0.51145 D19 1.63572 0.00055 0.00000 0.04890 0.04886 1.68458 D20 -0.22187 -0.00126 0.00000 -0.02698 -0.02667 -0.24855 D21 -3.01306 0.00116 0.00000 0.06297 0.06262 -2.95044 D22 -0.00215 -0.00004 0.00000 0.00091 0.00106 -0.00109 D23 2.09972 -0.00020 0.00000 -0.00754 -0.00795 2.09177 D24 -2.16127 -0.00020 0.00000 -0.01898 -0.01993 -2.18120 D25 2.15803 0.00016 0.00000 0.01936 0.02042 2.17845 D26 -2.02328 -0.00001 0.00000 0.01091 0.01141 -2.01188 D27 -0.00109 -0.00001 0.00000 -0.00053 -0.00057 -0.00166 D28 -2.10351 0.00017 0.00000 0.00851 0.00906 -2.09445 D29 -0.00164 0.00000 0.00000 0.00006 0.00005 -0.00159 D30 2.02055 0.00000 0.00000 -0.01137 -0.01192 2.00862 D31 1.21980 -0.00109 0.00000 -0.08301 -0.08300 1.13680 D32 -1.62759 -0.00076 0.00000 -0.05523 -0.05513 -1.68273 D33 -0.42058 -0.00142 0.00000 -0.09168 -0.09141 -0.51199 D34 3.01521 -0.00109 0.00000 -0.06390 -0.06355 2.95166 D35 3.07029 0.00090 0.00000 -0.00235 -0.00271 3.06758 D36 0.22290 0.00123 0.00000 0.02543 0.02515 0.24805 D37 -1.22084 0.00087 0.00000 0.07777 0.07793 -1.14291 D38 0.42297 0.00187 0.00000 0.11478 0.11434 0.53731 D39 -3.08746 -0.00092 0.00000 0.00385 0.00444 -3.08302 D40 1.62660 0.00055 0.00000 0.05050 0.05062 1.67722 D41 -3.01278 0.00155 0.00000 0.08751 0.08702 -2.92576 D42 -0.24003 -0.00124 0.00000 -0.02342 -0.02287 -0.26290 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.126365 0.001800 NO RMS Displacement 0.034236 0.001200 NO Predicted change in Energy=-1.373320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768985 -2.596541 0.258878 2 6 0 -1.461485 -1.442110 -0.097830 3 6 0 -0.859297 -0.368529 -0.737869 4 6 0 0.610717 0.371171 0.832325 5 6 0 0.391212 -0.508375 1.882679 6 6 0 0.671681 -1.870514 1.801123 7 1 0 -1.270789 -3.387492 0.808183 8 1 0 -2.415686 -1.259064 0.398360 9 1 0 -0.286758 -0.185575 2.674130 10 1 0 1.486578 -2.208525 1.168780 11 1 0 0.431863 -2.527994 2.631451 12 1 0 0.073357 -2.919952 -0.344409 13 1 0 -1.420386 0.539280 -0.938699 14 1 0 -0.008730 -0.539096 -1.390312 15 1 0 1.405097 0.170628 0.120257 16 1 0 0.315046 1.412973 0.912690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392662 0.000000 3 C 2.442477 1.387392 0.000000 4 C 3.322609 2.906407 2.274557 0.000000 5 C 2.888464 2.868234 2.906992 1.387453 0.000000 6 C 2.231849 2.887897 3.323602 2.442833 1.393103 7 H 1.085886 2.154469 3.416685 4.203355 3.493724 8 H 2.126011 1.090967 2.122831 3.464838 3.262731 9 H 3.446555 3.262305 3.464537 2.123128 1.090981 10 H 2.462934 3.298905 3.538930 2.745025 2.144758 11 H 2.660045 3.494694 4.205080 3.416723 2.154338 12 H 1.085399 2.144892 2.744889 3.536233 3.297978 13 H 3.419339 2.152825 1.085942 2.700031 3.512782 14 H 2.744247 2.143931 1.085467 2.480407 3.297479 15 H 3.521800 3.296329 2.480837 1.085495 2.143627 16 H 4.204616 3.511228 2.697625 1.085925 2.153662 6 7 8 9 10 6 C 0.000000 7 H 2.657131 0.000000 8 H 3.445786 2.451316 0.000000 9 H 2.125974 3.834365 3.296034 0.000000 10 H 1.085434 3.020442 4.089338 3.082714 0.000000 11 H 1.085927 2.638574 3.834764 2.450543 1.831363 12 H 2.462238 1.831336 3.083114 4.088775 2.189307 13 H 4.206004 4.300408 2.452017 3.855264 4.521321 14 H 3.524328 3.813074 3.084013 4.089251 3.401749 15 H 2.743988 4.504868 4.088978 3.084076 2.601232 16 H 3.420203 5.056705 3.855024 2.453609 3.814881 11 12 13 14 15 11 H 0.000000 12 H 3.022896 0.000000 13 H 5.058158 3.814542 0.000000 14 H 4.508261 2.601754 1.832927 0.000000 15 H 3.812590 3.397224 3.039843 2.187335 0.000000 16 H 4.301047 4.518070 2.683786 3.036318 1.832916 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113660 1.223054 0.177911 2 6 0 -1.433881 0.002555 -0.411452 3 6 0 -1.139815 -1.219283 0.176335 4 6 0 1.134738 -1.223256 0.177431 5 6 0 1.434347 -0.003178 -0.411355 6 6 0 1.118186 1.219521 0.176681 7 1 0 -1.314114 2.152703 -0.346224 8 1 0 -1.647983 0.005772 -1.481199 9 1 0 1.648043 -0.001318 -1.481200 10 1 0 1.098013 1.299454 1.258980 11 1 0 1.324453 2.147433 -0.348362 12 1 0 -1.091292 1.302086 1.260198 13 1 0 -1.347222 -2.147577 -0.347613 14 1 0 -1.096637 -1.299662 1.257961 15 1 0 1.090697 -1.301768 1.259186 16 1 0 1.336556 -2.153596 -0.345035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4364929 3.4953224 2.2483064 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3964431114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542744809 A.U. after 12 cycles Convg = 0.6308D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003960255 0.001184062 0.004301272 2 6 -0.002480677 0.000517210 -0.002518070 3 6 0.000470948 -0.000236223 0.001305159 4 6 -0.001014912 -0.001035824 -0.000297404 5 6 0.001485966 0.002349415 0.001778552 6 6 -0.003435354 -0.002175986 -0.003778338 7 1 -0.000802390 -0.000604968 -0.001047561 8 1 0.000445760 0.000443192 0.000672551 9 1 -0.000695207 -0.000080547 -0.000573892 10 1 0.001475731 0.000254351 0.001053856 11 1 0.000962309 0.000267971 0.000841022 12 1 -0.000847337 -0.000876225 -0.001461428 13 1 -0.000609872 -0.000299371 -0.000679105 14 1 -0.000699511 -0.000481182 -0.001145993 15 1 0.001091440 0.000448182 0.000770338 16 1 0.000692850 0.000325942 0.000779041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301272 RMS 0.001533064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001865664 RMS 0.000616439 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08141 0.00572 0.00987 0.01428 0.01952 Eigenvalues --- 0.02294 0.03880 0.04906 0.05065 0.05567 Eigenvalues --- 0.05934 0.06287 0.06357 0.06372 0.06538 Eigenvalues --- 0.07816 0.07977 0.08209 0.08367 0.08841 Eigenvalues --- 0.09069 0.09746 0.13077 0.15236 0.15286 Eigenvalues --- 0.15694 0.19220 0.25448 0.34426 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34447 0.34598 0.35170 0.38863 0.40399 Eigenvalues --- 0.41172 0.445251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D17 D35 D42 1 0.62222 -0.57558 -0.15658 0.14553 0.13899 D4 D20 D36 D39 A1 1 -0.13768 -0.13188 0.12756 0.12071 -0.12011 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05194 -0.09739 -0.00267 -0.08141 2 R2 -0.63084 0.62222 0.00002 0.00572 3 R3 0.00435 0.00103 -0.00150 0.00987 4 R4 0.00339 0.00062 0.00001 0.01428 5 R5 -0.04499 0.10328 -0.00006 0.01952 6 R6 0.00007 -0.01839 -0.00070 0.02294 7 R7 0.54872 -0.57558 0.00005 0.03880 8 R8 -0.00316 0.00328 -0.00033 0.04906 9 R9 -0.00213 0.00088 0.00015 0.05065 10 R10 -0.04709 0.09688 0.00351 0.05567 11 R11 -0.00213 0.00054 -0.00011 0.05934 12 R12 -0.00316 0.00279 -0.00014 0.06287 13 R13 0.04928 -0.09395 -0.00043 0.06357 14 R14 0.00007 -0.02188 0.00212 0.06372 15 R15 0.00339 0.00038 0.00023 0.06538 16 R16 0.00435 0.00125 -0.00002 0.07816 17 A1 0.09745 -0.12011 -0.00106 0.07977 18 A2 -0.03175 0.01952 -0.00047 0.08209 19 A3 -0.01492 0.02608 0.00013 0.08367 20 A4 0.01944 0.02525 -0.00007 0.08841 21 A5 0.02566 -0.03037 0.00062 0.09069 22 A6 -0.01968 0.01370 0.00029 0.09746 23 A7 0.00521 0.04109 0.00068 0.13077 24 A8 -0.00677 -0.02777 0.00027 0.15236 25 A9 0.00539 -0.00494 0.00004 0.15286 26 A10 -0.14214 0.10930 0.00001 0.15694 27 A11 0.04123 -0.02898 0.00011 0.19220 28 A12 0.00419 -0.02141 -0.00025 0.25448 29 A13 -0.02797 0.03653 0.00055 0.34426 30 A14 0.02854 -0.02069 0.00004 0.34436 31 A15 0.01709 -0.00486 -0.00001 0.34436 32 A16 -0.11728 0.09502 0.00018 0.34437 33 A17 0.01990 -0.01820 0.00022 0.34441 34 A18 -0.03528 0.04073 0.00001 0.34441 35 A19 0.00433 -0.02209 -0.00001 0.34441 36 A20 0.03836 -0.02484 0.00050 0.34447 37 A21 0.01521 -0.00476 0.00000 0.34598 38 A22 -0.00045 0.04985 -0.00006 0.35170 39 A23 0.00813 -0.02066 -0.00026 0.38863 40 A24 -0.00421 -0.02282 0.00129 0.40399 41 A25 0.08687 -0.10935 0.00073 0.41172 42 A26 0.02107 -0.02574 0.00101 0.44525 43 A27 0.03380 0.00858 0.000001000.00000 44 A28 -0.01303 0.01859 0.000001000.00000 45 A29 -0.03498 0.02779 0.000001000.00000 46 A30 -0.01826 0.01344 0.000001000.00000 47 D1 0.09918 -0.06423 0.000001000.00000 48 D2 0.08454 -0.09278 0.000001000.00000 49 D3 0.17800 -0.10913 0.000001000.00000 50 D4 0.16336 -0.13768 0.000001000.00000 51 D5 0.01552 0.03511 0.000001000.00000 52 D6 0.00088 0.00656 0.000001000.00000 53 D7 0.00337 -0.00781 0.000001000.00000 54 D8 0.00156 -0.00800 0.000001000.00000 55 D9 0.01357 -0.01707 0.000001000.00000 56 D10 -0.00812 0.00741 0.000001000.00000 57 D11 -0.00993 0.00722 0.000001000.00000 58 D12 0.00207 -0.00185 0.000001000.00000 59 D13 0.00552 -0.00220 0.000001000.00000 60 D14 0.00372 -0.00239 0.000001000.00000 61 D15 0.01572 -0.01146 0.000001000.00000 62 D16 0.01521 -0.04627 0.000001000.00000 63 D17 0.13267 -0.15658 0.000001000.00000 64 D18 -0.03378 -0.01192 0.000001000.00000 65 D19 0.02780 -0.02158 0.000001000.00000 66 D20 0.14525 -0.13188 0.000001000.00000 67 D21 -0.02120 0.01278 0.000001000.00000 68 D22 0.00150 0.00195 0.000001000.00000 69 D23 0.00114 -0.01731 0.000001000.00000 70 D24 0.01886 -0.02380 0.000001000.00000 71 D25 -0.01974 0.02730 0.000001000.00000 72 D26 -0.02010 0.00803 0.000001000.00000 73 D27 -0.00239 0.00155 0.000001000.00000 74 D28 0.00194 0.02000 0.000001000.00000 75 D29 0.00158 0.00074 0.000001000.00000 76 D30 0.01929 -0.00575 0.000001000.00000 77 D31 -0.01702 0.03814 0.000001000.00000 78 D32 -0.02879 0.02017 0.000001000.00000 79 D33 0.02741 0.00951 0.000001000.00000 80 D34 0.01563 -0.00846 0.000001000.00000 81 D35 -0.12733 0.14553 0.000001000.00000 82 D36 -0.13910 0.12756 0.000001000.00000 83 D37 -0.08807 0.06657 0.000001000.00000 84 D38 -0.01566 -0.02301 0.000001000.00000 85 D39 -0.17575 0.12071 0.000001000.00000 86 D40 -0.07420 0.08484 0.000001000.00000 87 D41 -0.00179 -0.00473 0.000001000.00000 88 D42 -0.16188 0.13899 0.000001000.00000 RFO step: Lambda0=8.733524523D-05 Lambda=-5.69107975D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00992744 RMS(Int)= 0.00026847 Iteration 2 RMS(Cart)= 0.00018198 RMS(Int)= 0.00020308 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 0.00158 0.00000 0.00159 0.00160 2.63335 R2 4.21758 -0.00099 0.00000 -0.02016 -0.02016 4.19743 R3 2.05203 0.00028 0.00000 0.00137 0.00137 2.05340 R4 2.05111 0.00042 0.00000 0.00156 0.00156 2.05267 R5 2.62179 -0.00050 0.00000 0.00391 0.00391 2.62570 R6 2.06163 -0.00001 0.00000 -0.00066 -0.00066 2.06097 R7 4.29829 0.00187 0.00000 -0.06047 -0.06048 4.23781 R8 2.05213 0.00019 0.00000 0.00118 0.00118 2.05331 R9 2.05124 0.00022 0.00000 0.00091 0.00091 2.05214 R10 2.62191 -0.00060 0.00000 0.00345 0.00344 2.62535 R11 2.05129 0.00021 0.00000 0.00087 0.00087 2.05215 R12 2.05210 0.00018 0.00000 0.00113 0.00113 2.05323 R13 2.63258 0.00135 0.00000 0.00112 0.00112 2.63370 R14 2.06165 -0.00001 0.00000 -0.00079 -0.00079 2.06086 R15 2.05117 0.00042 0.00000 0.00157 0.00157 2.05275 R16 2.05210 0.00027 0.00000 0.00131 0.00131 2.05342 A1 1.80114 0.00009 0.00000 0.00394 0.00395 1.80509 A2 2.09853 -0.00038 0.00000 -0.00933 -0.00961 2.08892 A3 2.08349 -0.00033 0.00000 -0.00489 -0.00525 2.07825 A4 1.75757 0.00049 0.00000 0.01798 0.01806 1.77563 A5 1.55085 0.00138 0.00000 0.02682 0.02682 1.57767 A6 2.00729 -0.00016 0.00000 -0.00753 -0.00814 1.99914 A7 2.14573 -0.00040 0.00000 -0.00199 -0.00208 2.14364 A8 2.04598 0.00024 0.00000 -0.00253 -0.00259 2.04339 A9 2.04836 0.00007 0.00000 -0.00120 -0.00125 2.04710 A10 1.78616 -0.00024 0.00000 0.01338 0.01338 1.79954 A11 2.10358 -0.00025 0.00000 -0.00783 -0.00839 2.09519 A12 2.08956 -0.00022 0.00000 -0.00809 -0.00859 2.08097 A13 1.76168 0.00046 0.00000 0.02253 0.02261 1.78430 A14 1.53040 0.00112 0.00000 0.01985 0.01992 1.55032 A15 2.00984 -0.00006 0.00000 -0.00772 -0.00839 2.00145 A16 1.78667 -0.00024 0.00000 0.01209 0.01208 1.79876 A17 1.53082 0.00111 0.00000 0.01965 0.01971 1.55053 A18 1.75902 0.00054 0.00000 0.02513 0.02522 1.78424 A19 2.08894 -0.00020 0.00000 -0.00771 -0.00820 2.08074 A20 2.10490 -0.00031 0.00000 -0.00852 -0.00910 2.09580 A21 2.00981 -0.00005 0.00000 -0.00773 -0.00845 2.00136 A22 2.14560 -0.00040 0.00000 -0.00138 -0.00149 2.14411 A23 2.04872 0.00001 0.00000 -0.00270 -0.00275 2.04598 A24 2.04529 0.00031 0.00000 -0.00175 -0.00181 2.04348 A25 1.80140 0.00020 0.00000 0.00615 0.00614 1.80754 A26 1.55154 0.00131 0.00000 0.02623 0.02625 1.57780 A27 1.76080 0.00034 0.00000 0.01447 0.01454 1.77534 A28 2.08258 -0.00029 0.00000 -0.00503 -0.00540 2.07718 A29 2.09760 -0.00036 0.00000 -0.00838 -0.00864 2.08896 A30 2.00722 -0.00018 0.00000 -0.00778 -0.00831 1.99892 D1 1.14529 0.00040 0.00000 -0.01979 -0.01980 1.12550 D2 -1.67641 0.00072 0.00000 0.00104 0.00104 -1.67537 D3 3.08162 0.00089 0.00000 0.00109 0.00098 3.08260 D4 0.25992 0.00121 0.00000 0.02193 0.02181 0.28174 D5 -0.53422 -0.00120 0.00000 -0.05246 -0.05235 -0.58657 D6 2.92727 -0.00087 0.00000 -0.03162 -0.03152 2.89575 D7 -0.00150 0.00001 0.00000 -0.00024 -0.00023 -0.00173 D8 -2.09431 -0.00005 0.00000 -0.00255 -0.00255 -2.09686 D9 2.17710 -0.00017 0.00000 -0.00095 -0.00104 2.17606 D10 -2.17966 0.00019 0.00000 0.00098 0.00109 -2.17857 D11 2.01072 0.00012 0.00000 -0.00134 -0.00123 2.00949 D12 -0.00106 0.00001 0.00000 0.00026 0.00028 -0.00078 D13 2.09204 0.00004 0.00000 0.00210 0.00207 2.09412 D14 -0.00077 -0.00002 0.00000 -0.00021 -0.00025 -0.00102 D15 -2.01255 -0.00013 0.00000 0.00139 0.00126 -2.01128 D16 -1.13671 -0.00021 0.00000 0.01498 0.01501 -1.12170 D17 -3.06984 -0.00049 0.00000 -0.01910 -0.01893 -3.08877 D18 0.51145 0.00091 0.00000 0.04419 0.04404 0.55549 D19 1.68458 -0.00050 0.00000 -0.00611 -0.00610 1.67848 D20 -0.24855 -0.00079 0.00000 -0.04019 -0.04003 -0.28858 D21 -2.95044 0.00062 0.00000 0.02310 0.02293 -2.92751 D22 -0.00109 -0.00001 0.00000 0.00085 0.00086 -0.00022 D23 2.09177 0.00002 0.00000 -0.00158 -0.00165 2.09012 D24 -2.18120 0.00021 0.00000 -0.00455 -0.00457 -2.18577 D25 2.17845 -0.00019 0.00000 0.00651 0.00655 2.18500 D26 -2.01188 -0.00016 0.00000 0.00408 0.00404 -2.00784 D27 -0.00166 0.00003 0.00000 0.00111 0.00112 -0.00054 D28 -2.09445 -0.00002 0.00000 0.00354 0.00360 -2.09084 D29 -0.00159 0.00001 0.00000 0.00111 0.00109 -0.00050 D30 2.00862 0.00020 0.00000 -0.00186 -0.00183 2.00680 D31 1.13680 0.00024 0.00000 -0.01718 -0.01721 1.11960 D32 -1.68273 0.00048 0.00000 0.00410 0.00408 -1.67865 D33 -0.51199 -0.00087 0.00000 -0.04547 -0.04532 -0.55731 D34 2.95166 -0.00064 0.00000 -0.02419 -0.02403 2.92763 D35 3.06758 0.00060 0.00000 0.01893 0.01875 3.08633 D36 0.24805 0.00084 0.00000 0.04021 0.04004 0.28808 D37 -1.14291 -0.00044 0.00000 0.02006 0.02006 -1.12284 D38 0.53731 0.00114 0.00000 0.05328 0.05317 0.59048 D39 -3.08302 -0.00084 0.00000 0.00155 0.00167 -3.08136 D40 1.67722 -0.00073 0.00000 -0.00135 -0.00136 1.67586 D41 -2.92576 0.00085 0.00000 0.03187 0.03175 -2.89400 D42 -0.26290 -0.00113 0.00000 -0.01985 -0.01976 -0.28266 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.032965 0.001800 NO RMS Displacement 0.009964 0.001200 NO Predicted change in Energy=-2.449404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765789 -2.595804 0.262732 2 6 0 -1.460325 -1.443575 -0.100374 3 6 0 -0.850971 -0.362248 -0.724896 4 6 0 0.598013 0.368515 0.822836 5 6 0 0.394859 -0.507697 1.881641 6 6 0 0.667815 -1.871784 1.797081 7 1 0 -1.281104 -3.388481 0.798305 8 1 0 -2.414414 -1.261915 0.395777 9 1 0 -0.281920 -0.184928 2.673548 10 1 0 1.501829 -2.205325 1.186224 11 1 0 0.437013 -2.519978 2.638106 12 1 0 0.058498 -2.933262 -0.359010 13 1 0 -1.425148 0.533821 -0.944008 14 1 0 -0.013531 -0.538807 -1.393329 15 1 0 1.406922 0.177036 0.124056 16 1 0 0.321687 1.414715 0.921046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.443653 1.389463 0.000000 4 C 3.310719 2.893569 2.242553 0.000000 5 C 2.885856 2.871578 2.892625 1.389275 0.000000 6 C 2.221183 2.883172 3.308440 2.443965 1.393696 7 H 1.086611 2.149978 3.415148 4.200798 3.504481 8 H 2.124836 1.090620 2.123596 3.451868 3.266290 9 H 3.443615 3.266109 3.450316 2.122667 1.090562 10 H 2.479396 3.318125 3.547532 2.752015 2.142645 11 H 2.663622 3.501115 4.198152 3.415335 2.150184 12 H 1.086227 2.143101 2.751567 3.548178 3.319189 13 H 3.418411 2.150128 1.086567 2.691142 3.518733 14 H 2.745846 2.140923 1.085948 2.471560 3.300482 15 H 3.525415 3.301190 2.471767 1.085953 2.140616 16 H 4.207166 3.519756 2.691068 1.086524 2.150294 6 7 8 9 10 6 C 0.000000 7 H 2.663872 0.000000 8 H 3.440310 2.443093 0.000000 9 H 2.125011 3.844172 3.300859 0.000000 10 H 1.086266 3.048780 4.105093 3.078294 0.000000 11 H 1.086622 2.662910 3.839452 2.443476 1.827786 12 H 2.479260 1.827877 3.078701 4.106778 2.236257 13 H 4.204878 4.294282 2.449151 3.861384 4.539604 14 H 3.524170 3.811908 3.080264 4.091057 3.424572 15 H 2.746444 4.515862 4.092312 3.079466 2.610144 16 H 3.418818 5.065047 3.863483 2.448359 3.816771 11 12 13 14 15 11 H 0.000000 12 H 3.049062 0.000000 13 H 5.062101 3.816293 0.000000 14 H 4.514476 2.609295 1.828956 0.000000 15 H 3.812486 3.424259 3.047733 2.198312 0.000000 16 H 4.294578 4.540122 2.702931 3.047122 1.828873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116070 1.217770 0.176619 2 6 0 -1.435371 -0.005865 -0.408722 3 6 0 -1.116157 -1.225882 0.174602 4 6 0 1.126381 -1.217856 0.175438 5 6 0 1.436188 0.004339 -0.407954 6 6 0 1.105097 1.226016 0.175374 7 1 0 -1.340811 2.141232 -0.350100 8 1 0 -1.649826 -0.003750 -1.478048 9 1 0 1.651017 0.006661 -1.477144 10 1 0 1.112987 1.312175 1.258190 11 1 0 1.322081 2.150772 -0.352349 12 1 0 -1.123249 1.302770 1.259492 13 1 0 -1.342869 -2.153046 -0.344626 14 1 0 -1.094040 -1.306360 1.257338 15 1 0 1.104256 -1.297954 1.258207 16 1 0 1.360045 -2.143628 -0.343101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4386106 3.5169561 2.2554818 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5732798964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542989822 A.U. after 12 cycles Convg = 0.3540D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229144 0.000405074 0.001983120 2 6 -0.001644017 0.000303625 -0.000760013 3 6 0.000048226 -0.000451884 -0.000527390 4 6 0.000780918 -0.000223961 -0.000084993 5 6 -0.000036554 0.001105853 0.001421323 6 6 -0.001256514 -0.001424515 -0.001981078 7 1 -0.000173581 -0.000261522 -0.000286227 8 1 0.000157082 0.000623024 0.000849138 9 1 -0.001030440 0.000001390 -0.000299412 10 1 0.000070823 -0.000219825 -0.000344478 11 1 0.000345504 0.000027129 0.000275335 12 1 0.000354144 -0.000038072 -0.000060134 13 1 -0.000063966 0.000126380 0.000189737 14 1 -0.000082690 -0.000179857 -0.000525872 15 1 0.000522628 0.000146951 0.000083779 16 1 -0.000220707 0.000060210 0.000067165 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229144 RMS 0.000764610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001932145 RMS 0.000380884 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07937 0.00573 0.00922 0.01408 0.01965 Eigenvalues --- 0.02305 0.03942 0.04837 0.05148 0.05365 Eigenvalues --- 0.05861 0.06393 0.06424 0.06517 0.06539 Eigenvalues --- 0.07771 0.07861 0.08186 0.08338 0.08814 Eigenvalues --- 0.09179 0.09876 0.13197 0.15140 0.15198 Eigenvalues --- 0.15837 0.19297 0.25438 0.34424 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34446 0.34598 0.35176 0.38846 0.40390 Eigenvalues --- 0.41168 0.445251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D42 D4 D17 1 0.66726 -0.51809 0.15318 -0.15303 -0.14675 D35 A1 A25 D39 D3 1 0.13603 -0.12925 -0.12061 0.11601 -0.10590 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05141 -0.09861 -0.00240 -0.07937 2 R2 -0.63294 0.66726 0.00000 0.00573 3 R3 0.00423 0.00031 -0.00015 0.00922 4 R4 0.00326 0.00014 0.00000 0.01408 5 R5 -0.04518 0.10084 -0.00006 0.01965 6 R6 0.00009 -0.01811 -0.00064 0.02305 7 R7 0.54900 -0.51809 0.00010 0.03942 8 R8 -0.00326 0.00260 0.00048 0.04837 9 R9 -0.00222 0.00060 0.00017 0.05148 10 R10 -0.04719 0.09444 0.00092 0.05365 11 R11 -0.00222 0.00028 0.00007 0.05861 12 R12 -0.00325 0.00212 0.00006 0.06393 13 R13 0.04886 -0.09518 0.00005 0.06424 14 R14 0.00010 -0.02156 -0.00033 0.06517 15 R15 0.00326 -0.00011 0.00012 0.06539 16 R16 0.00423 0.00055 0.00003 0.07771 17 A1 0.09905 -0.12925 -0.00027 0.07861 18 A2 -0.03375 0.03005 0.00035 0.08186 19 A3 -0.01780 0.03351 0.00003 0.08338 20 A4 0.01911 0.00949 0.00002 0.08814 21 A5 0.02301 -0.04723 -0.00038 0.09179 22 A6 -0.02149 0.02326 -0.00022 0.09876 23 A7 0.00518 0.04312 -0.00030 0.13197 24 A8 -0.00630 -0.02500 0.00005 0.15140 25 A9 0.00506 -0.00366 -0.00013 0.15198 26 A10 -0.14144 0.09610 0.00008 0.15837 27 A11 0.04584 -0.02567 -0.00018 0.19297 28 A12 0.00825 -0.01757 -0.00115 0.25438 29 A13 -0.02950 0.01820 0.00052 0.34424 30 A14 0.02539 -0.03105 0.00004 0.34436 31 A15 0.01911 0.00057 0.00001 0.34436 32 A16 -0.11570 0.08224 0.00017 0.34437 33 A17 0.01668 -0.02808 0.00031 0.34441 34 A18 -0.03729 0.02046 0.00001 0.34441 35 A19 0.00794 -0.01819 0.00008 0.34441 36 A20 0.04258 -0.02092 0.00012 0.34446 37 A21 0.01740 0.00083 -0.00003 0.34598 38 A22 -0.00045 0.05137 0.00061 0.35176 39 A23 0.00782 -0.01846 0.00018 0.38846 40 A24 -0.00381 -0.02046 0.00024 0.40390 41 A25 0.08841 -0.12061 0.00022 0.41168 42 A26 0.01833 -0.04192 0.00159 0.44525 43 A27 0.03365 -0.00497 0.000001000.00000 44 A28 -0.01563 0.02617 0.000001000.00000 45 A29 -0.03693 0.03767 0.000001000.00000 46 A30 -0.02009 0.02309 0.000001000.00000 47 D1 0.09635 -0.04039 0.000001000.00000 48 D2 0.08226 -0.08752 0.000001000.00000 49 D3 0.17430 -0.10590 0.000001000.00000 50 D4 0.16021 -0.15303 0.000001000.00000 51 D5 0.01572 0.08198 0.000001000.00000 52 D6 0.00163 0.03485 0.000001000.00000 53 D7 0.00342 -0.00776 0.000001000.00000 54 D8 0.00143 -0.00530 0.000001000.00000 55 D9 0.01426 -0.01874 0.000001000.00000 56 D10 -0.00884 0.00881 0.000001000.00000 57 D11 -0.01082 0.01127 0.000001000.00000 58 D12 0.00200 -0.00217 0.000001000.00000 59 D13 0.00586 -0.00507 0.000001000.00000 60 D14 0.00387 -0.00261 0.000001000.00000 61 D15 0.01670 -0.01605 0.000001000.00000 62 D16 0.01762 -0.06695 0.000001000.00000 63 D17 0.13448 -0.14675 0.000001000.00000 64 D18 -0.03303 -0.05237 0.000001000.00000 65 D19 0.02967 -0.02359 0.000001000.00000 66 D20 0.14653 -0.10339 0.000001000.00000 67 D21 -0.02098 -0.00901 0.000001000.00000 68 D22 0.00145 0.00110 0.000001000.00000 69 D23 0.00127 -0.01586 0.000001000.00000 70 D24 0.02002 -0.01985 0.000001000.00000 71 D25 -0.02120 0.02179 0.000001000.00000 72 D26 -0.02139 0.00482 0.000001000.00000 73 D27 -0.00264 0.00084 0.000001000.00000 74 D28 0.00193 0.01667 0.000001000.00000 75 D29 0.00174 -0.00029 0.000001000.00000 76 D30 0.02049 -0.00428 0.000001000.00000 77 D31 -0.01927 0.06105 0.000001000.00000 78 D32 -0.03054 0.02417 0.000001000.00000 79 D33 0.02661 0.05129 0.000001000.00000 80 D34 0.01534 0.01442 0.000001000.00000 81 D35 -0.12897 0.13603 0.000001000.00000 82 D36 -0.14023 0.09916 0.000001000.00000 83 D37 -0.08516 0.04222 0.000001000.00000 84 D38 -0.01584 -0.07088 0.000001000.00000 85 D39 -0.17223 0.11601 0.000001000.00000 86 D40 -0.07178 0.07939 0.000001000.00000 87 D41 -0.00246 -0.03372 0.000001000.00000 88 D42 -0.15885 0.15318 0.000001000.00000 RFO step: Lambda0=7.258704303D-05 Lambda=-6.29709568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00452670 RMS(Int)= 0.00002214 Iteration 2 RMS(Cart)= 0.00002105 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 0.00114 0.00000 -0.00138 -0.00138 2.63197 R2 4.19743 -0.00193 0.00000 0.01802 0.01802 4.21545 R3 2.05340 0.00013 0.00000 0.00042 0.00042 2.05382 R4 2.05267 0.00032 0.00000 0.00100 0.00100 2.05367 R5 2.62570 0.00006 0.00000 0.00360 0.00360 2.62931 R6 2.06097 0.00035 0.00000 -0.00008 -0.00008 2.06090 R7 4.23781 0.00063 0.00000 -0.02229 -0.02229 4.21552 R8 2.05331 0.00010 0.00000 0.00045 0.00045 2.05376 R9 2.05214 0.00029 0.00000 0.00098 0.00098 2.05312 R10 2.62535 0.00028 0.00000 0.00379 0.00379 2.62914 R11 2.05215 0.00031 0.00000 0.00103 0.00103 2.05318 R12 2.05323 0.00012 0.00000 0.00049 0.00049 2.05372 R13 2.63370 0.00104 0.00000 -0.00152 -0.00151 2.63219 R14 2.06086 0.00042 0.00000 -0.00004 -0.00004 2.06082 R15 2.05275 0.00032 0.00000 0.00100 0.00100 2.05374 R16 2.05342 0.00012 0.00000 0.00040 0.00040 2.05382 A1 1.80509 0.00030 0.00000 -0.00381 -0.00381 1.80129 A2 2.08892 -0.00007 0.00000 0.00013 0.00012 2.08904 A3 2.07825 -0.00001 0.00000 0.00166 0.00166 2.07991 A4 1.77563 -0.00023 0.00000 0.00027 0.00027 1.77590 A5 1.57767 0.00014 0.00000 -0.00106 -0.00105 1.57662 A6 1.99914 -0.00002 0.00000 0.00066 0.00065 1.99980 A7 2.14364 -0.00062 0.00000 0.00035 0.00034 2.14399 A8 2.04339 0.00038 0.00000 -0.00119 -0.00121 2.04219 A9 2.04710 0.00016 0.00000 -0.00181 -0.00182 2.04528 A10 1.79954 -0.00026 0.00000 0.00333 0.00333 1.80287 A11 2.09519 0.00000 0.00000 -0.00274 -0.00276 2.09243 A12 2.08097 -0.00003 0.00000 -0.00187 -0.00191 2.07906 A13 1.78430 -0.00015 0.00000 0.00156 0.00157 1.78586 A14 1.55032 0.00055 0.00000 0.00753 0.00753 1.55785 A15 2.00145 -0.00002 0.00000 -0.00125 -0.00128 2.00017 A16 1.79876 -0.00013 0.00000 0.00304 0.00305 1.80180 A17 1.55053 0.00053 0.00000 0.00774 0.00774 1.55827 A18 1.78424 -0.00021 0.00000 0.00184 0.00185 1.78609 A19 2.08074 -0.00002 0.00000 -0.00128 -0.00131 2.07942 A20 2.09580 -0.00004 0.00000 -0.00331 -0.00333 2.09247 A21 2.00136 -0.00001 0.00000 -0.00130 -0.00133 2.00002 A22 2.14411 -0.00068 0.00000 0.00055 0.00054 2.14465 A23 2.04598 0.00025 0.00000 -0.00208 -0.00209 2.04389 A24 2.04348 0.00036 0.00000 -0.00107 -0.00108 2.04240 A25 1.80754 0.00014 0.00000 -0.00465 -0.00464 1.80290 A26 1.57780 0.00011 0.00000 -0.00103 -0.00102 1.57677 A27 1.77534 -0.00012 0.00000 -0.00053 -0.00054 1.77480 A28 2.07718 0.00009 0.00000 0.00234 0.00233 2.07951 A29 2.08896 -0.00011 0.00000 0.00018 0.00017 2.08914 A30 1.99892 -0.00004 0.00000 0.00080 0.00080 1.99971 D1 1.12550 0.00046 0.00000 -0.00139 -0.00139 1.12410 D2 -1.67537 0.00069 0.00000 0.00788 0.00788 -1.66749 D3 3.08260 0.00035 0.00000 -0.00370 -0.00370 3.07890 D4 0.28174 0.00057 0.00000 0.00557 0.00557 0.28731 D5 -0.58657 0.00012 0.00000 0.00160 0.00160 -0.58497 D6 2.89575 0.00034 0.00000 0.01087 0.01087 2.90663 D7 -0.00173 0.00006 0.00000 0.00020 0.00020 -0.00153 D8 -2.09686 -0.00009 0.00000 -0.00125 -0.00125 -2.09811 D9 2.17606 -0.00006 0.00000 -0.00178 -0.00178 2.17428 D10 -2.17857 0.00012 0.00000 0.00153 0.00153 -2.17703 D11 2.00949 -0.00003 0.00000 0.00008 0.00008 2.00957 D12 -0.00078 -0.00001 0.00000 -0.00045 -0.00045 -0.00123 D13 2.09412 0.00013 0.00000 0.00108 0.00108 2.09520 D14 -0.00102 -0.00002 0.00000 -0.00038 -0.00038 -0.00139 D15 -2.01128 0.00001 0.00000 -0.00090 -0.00090 -2.01218 D16 -1.12170 -0.00020 0.00000 -0.00219 -0.00219 -1.12390 D17 -3.08877 0.00017 0.00000 -0.00521 -0.00520 -3.09397 D18 0.55549 0.00028 0.00000 0.00812 0.00811 0.56360 D19 1.67848 -0.00039 0.00000 -0.01137 -0.01136 1.66712 D20 -0.28858 -0.00001 0.00000 -0.01439 -0.01438 -0.30296 D21 -2.92751 0.00010 0.00000 -0.00105 -0.00106 -2.92857 D22 -0.00022 0.00000 0.00000 -0.00005 -0.00005 -0.00028 D23 2.09012 0.00010 0.00000 0.00094 0.00095 2.09107 D24 -2.18577 0.00019 0.00000 0.00153 0.00153 -2.18424 D25 2.18500 -0.00018 0.00000 -0.00099 -0.00099 2.18401 D26 -2.00784 -0.00008 0.00000 0.00001 0.00001 -2.00783 D27 -0.00054 0.00002 0.00000 0.00059 0.00059 0.00005 D28 -2.09084 -0.00008 0.00000 -0.00041 -0.00042 -2.09127 D29 -0.00050 0.00002 0.00000 0.00058 0.00058 0.00008 D30 2.00680 0.00011 0.00000 0.00116 0.00116 2.00796 D31 1.11960 0.00030 0.00000 0.00317 0.00317 1.12276 D32 -1.67865 0.00044 0.00000 0.01208 0.01207 -1.66657 D33 -0.55731 -0.00025 0.00000 -0.00740 -0.00739 -0.56470 D34 2.92763 -0.00010 0.00000 0.00151 0.00152 2.92915 D35 3.08633 -0.00008 0.00000 0.00605 0.00604 3.09237 D36 0.28808 0.00006 0.00000 0.01496 0.01495 0.30303 D37 -1.12284 -0.00045 0.00000 0.00053 0.00053 -1.12231 D38 0.59048 -0.00021 0.00000 -0.00270 -0.00270 0.58778 D39 -3.08136 -0.00034 0.00000 0.00443 0.00443 -3.07693 D40 1.67586 -0.00062 0.00000 -0.00856 -0.00856 1.66730 D41 -2.89400 -0.00037 0.00000 -0.01178 -0.01179 -2.90579 D42 -0.28266 -0.00051 0.00000 -0.00466 -0.00466 -0.28732 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.016365 0.001800 NO RMS Displacement 0.004524 0.001200 NO Predicted change in Energy= 4.794011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768284 -2.597920 0.259608 2 6 0 -1.459567 -1.443414 -0.099657 3 6 0 -0.846998 -0.359772 -0.721259 4 6 0 0.594562 0.367138 0.818151 5 6 0 0.394301 -0.508382 1.880704 6 6 0 0.671792 -1.870988 1.800343 7 1 0 -1.284779 -3.389892 0.795543 8 1 0 -2.408891 -1.257647 0.403966 9 1 0 -0.290579 -0.187734 2.666453 10 1 0 1.505331 -2.206271 1.188855 11 1 0 0.439364 -2.518377 2.641816 12 1 0 0.056994 -2.936020 -0.361396 13 1 0 -1.423011 0.535342 -0.940632 14 1 0 -0.014478 -0.538575 -1.396054 15 1 0 1.409219 0.179393 0.124204 16 1 0 0.318460 1.413406 0.919092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392777 0.000000 3 C 2.444913 1.391369 0.000000 4 C 3.310723 2.887891 2.230757 0.000000 5 C 2.888897 2.869310 2.886714 1.391279 0.000000 6 C 2.230720 2.887128 3.308923 2.445378 1.392894 7 H 1.086836 2.149583 3.416718 4.200917 3.507133 8 H 2.123385 1.090579 2.124104 3.439796 3.255770 9 H 3.439492 3.254940 3.437411 2.123106 1.090541 10 H 2.487210 3.321571 3.548457 2.754879 2.143799 11 H 2.672013 3.503878 4.198163 3.417022 2.149745 12 H 1.086757 2.143907 2.753862 3.548403 3.321779 13 H 3.418564 2.150361 1.086805 2.681829 3.514529 14 H 2.747789 2.141882 1.086466 2.468593 3.302295 15 H 3.531759 3.303566 2.469012 1.086498 2.142051 16 H 4.207929 3.515772 2.682015 1.086784 2.150283 6 7 8 9 10 6 C 0.000000 7 H 2.672988 0.000000 8 H 3.437537 2.442013 0.000000 9 H 2.123594 3.839604 3.278842 0.000000 10 H 1.086794 3.056202 4.103300 3.079462 0.000000 11 H 1.086836 2.672253 3.835358 2.442401 1.828877 12 H 2.487043 1.828896 3.079497 4.103871 2.243545 13 H 4.206134 4.294284 2.448411 3.849195 4.541624 14 H 3.530332 3.814023 3.080641 4.086966 3.431149 15 H 2.749055 4.521959 4.089170 3.080118 2.614214 16 H 3.418873 5.065305 3.852054 2.447008 3.818835 11 12 13 14 15 11 H 0.000000 12 H 3.056127 0.000000 13 H 5.062369 3.817890 0.000000 14 H 4.519954 2.612158 1.828844 0.000000 15 H 3.815358 3.430761 3.046653 2.203083 0.000000 16 H 4.294336 4.541533 2.694863 3.046470 1.828768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120043 1.218804 0.176851 2 6 0 -1.434443 -0.005184 -0.408670 3 6 0 -1.110794 -1.226091 0.174893 4 6 0 1.119952 -1.219086 0.175645 5 6 0 1.434853 0.003894 -0.408148 6 6 0 1.110664 1.226274 0.175669 7 1 0 -1.344765 2.141760 -0.351227 8 1 0 -1.639483 -0.003676 -1.479799 9 1 0 1.639347 0.005177 -1.479344 10 1 0 1.117441 1.313877 1.258905 11 1 0 1.327473 2.150270 -0.353896 12 1 0 -1.126086 1.304853 1.260179 13 1 0 -1.339647 -2.152517 -0.345209 14 1 0 -1.096843 -1.307140 1.258242 15 1 0 1.106229 -1.300313 1.259016 16 1 0 1.355203 -2.143965 -0.344310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4337089 3.5207342 2.2563433 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5526737357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.542992191 A.U. after 10 cycles Convg = 0.7359D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001171542 0.000576285 0.000718417 2 6 -0.000958437 -0.000358722 -0.000089507 3 6 0.000821032 -0.000130975 -0.000105989 4 6 0.000353481 -0.000487557 -0.000803842 5 6 -0.000126653 0.000085992 0.001059191 6 6 -0.000537319 -0.000338686 -0.001215879 7 1 0.000003965 -0.000113269 -0.000224845 8 1 -0.000069301 0.000469621 0.000573137 9 1 -0.000732458 0.000078023 -0.000041598 10 1 -0.000318569 -0.000097935 -0.000285874 11 1 0.000293589 0.000049414 0.000072589 12 1 0.000219462 0.000176412 0.000266334 13 1 0.000087380 0.000093066 0.000251085 14 1 -0.000345321 -0.000151786 -0.000435864 15 1 0.000384420 0.000215047 0.000353062 16 1 -0.000246812 -0.000064929 -0.000090416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215879 RMS 0.000465844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001241251 RMS 0.000289253 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05564 -0.00547 0.00575 0.01410 0.01559 Eigenvalues --- 0.01977 0.03930 0.04327 0.05154 0.05215 Eigenvalues --- 0.05867 0.06391 0.06426 0.06538 0.06570 Eigenvalues --- 0.07767 0.07812 0.08163 0.08327 0.08802 Eigenvalues --- 0.09183 0.09885 0.13190 0.15101 0.15156 Eigenvalues --- 0.15829 0.19298 0.25220 0.34423 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34451 0.34598 0.35127 0.38837 0.40427 Eigenvalues --- 0.41176 0.444061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D4 D42 D17 1 0.65167 -0.49176 -0.20007 0.19797 -0.13397 D5 A1 D2 D35 A25 1 0.13290 -0.13011 -0.12380 0.12241 -0.12206 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05124 -0.09877 -0.00112 -0.05564 2 R2 -0.63577 0.65167 -0.00099 -0.00547 3 R3 0.00417 -0.00127 -0.00002 0.00575 4 R4 0.00318 -0.00264 0.00002 0.01410 5 R5 -0.04539 0.09876 0.00039 0.01559 6 R6 0.00009 -0.01194 0.00004 0.01977 7 R7 0.54782 -0.49176 -0.00019 0.03930 8 R8 -0.00331 0.00138 -0.00078 0.04327 9 R9 -0.00230 -0.00053 -0.00009 0.05154 10 R10 -0.04740 0.09380 0.00013 0.05215 11 R11 -0.00230 -0.00104 0.00001 0.05867 12 R12 -0.00331 0.00105 0.00004 0.06391 13 R13 0.04867 -0.09622 0.00002 0.06426 14 R14 0.00009 -0.01473 -0.00009 0.06538 15 R15 0.00318 -0.00313 -0.00035 0.06570 16 R16 0.00417 -0.00108 0.00005 0.07767 17 A1 0.10042 -0.13011 0.00015 0.07812 18 A2 -0.03346 0.03874 0.00032 0.08163 19 A3 -0.01737 0.03520 -0.00001 0.08327 20 A4 0.01874 -0.00212 0.00001 0.08802 21 A5 0.02168 -0.06910 -0.00014 0.09183 22 A6 -0.02137 0.02860 0.00037 0.09885 23 A7 0.00513 0.02703 -0.00032 0.13190 24 A8 -0.00623 -0.00567 -0.00001 0.15101 25 A9 0.00492 0.01118 -0.00011 0.15156 26 A10 -0.14053 0.08478 0.00006 0.15829 27 A11 0.04647 -0.01636 -0.00015 0.19298 28 A12 0.00950 -0.01301 -0.00160 0.25220 29 A13 -0.02981 -0.00421 0.00003 0.34423 30 A14 0.02376 -0.04347 -0.00001 0.34436 31 A15 0.01960 0.00848 0.00000 0.34436 32 A16 -0.11437 0.07486 0.00001 0.34437 33 A17 0.01497 -0.04141 0.00001 0.34441 34 A18 -0.03776 -0.00548 0.00000 0.34441 35 A19 0.00904 -0.01672 0.00000 0.34441 36 A20 0.04310 -0.00923 -0.00008 0.34451 37 A21 0.01791 0.00949 -0.00001 0.34598 38 A22 -0.00061 0.03369 0.00075 0.35127 39 A23 0.00773 0.00009 0.00015 0.38837 40 A24 -0.00372 -0.00277 -0.00050 0.40427 41 A25 0.08970 -0.12206 -0.00016 0.41176 42 A26 0.01692 -0.06391 0.00057 0.44406 43 A27 0.03347 -0.00972 0.000001000.00000 44 A28 -0.01520 0.02679 0.000001000.00000 45 A29 -0.03649 0.04520 0.000001000.00000 46 A30 -0.01989 0.02730 0.000001000.00000 47 D1 0.09382 -0.01567 0.000001000.00000 48 D2 0.08052 -0.12380 0.000001000.00000 49 D3 0.17233 -0.09194 0.000001000.00000 50 D4 0.15902 -0.20007 0.000001000.00000 51 D5 0.01366 0.13290 0.000001000.00000 52 D6 0.00035 0.02477 0.000001000.00000 53 D7 0.00346 -0.00778 0.000001000.00000 54 D8 0.00163 -0.00031 0.000001000.00000 55 D9 0.01465 -0.01253 0.000001000.00000 56 D10 -0.00919 0.00421 0.000001000.00000 57 D11 -0.01102 0.01168 0.000001000.00000 58 D12 0.00200 -0.00054 0.000001000.00000 59 D13 0.00575 -0.00886 0.000001000.00000 60 D14 0.00392 -0.00139 0.000001000.00000 61 D15 0.01694 -0.01360 0.000001000.00000 62 D16 0.02022 -0.08608 0.000001000.00000 63 D17 0.13617 -0.13397 0.000001000.00000 64 D18 -0.03148 -0.09160 0.000001000.00000 65 D19 0.03146 0.01909 0.000001000.00000 66 D20 0.14742 -0.02880 0.000001000.00000 67 D21 -0.02023 0.01357 0.000001000.00000 68 D22 0.00146 0.00053 0.000001000.00000 69 D23 0.00099 -0.01868 0.000001000.00000 70 D24 0.01958 -0.01916 0.000001000.00000 71 D25 -0.02085 0.01718 0.000001000.00000 72 D26 -0.02132 -0.00203 0.000001000.00000 73 D27 -0.00273 -0.00252 0.000001000.00000 74 D28 0.00226 0.01530 0.000001000.00000 75 D29 0.00179 -0.00391 0.000001000.00000 76 D30 0.02038 -0.00439 0.000001000.00000 77 D31 -0.02196 0.07977 0.000001000.00000 78 D32 -0.03239 -0.02017 0.000001000.00000 79 D33 0.02494 0.08977 0.000001000.00000 80 D34 0.01450 -0.01017 0.000001000.00000 81 D35 -0.13062 0.12241 0.000001000.00000 82 D36 -0.14106 0.02247 0.000001000.00000 83 D37 -0.08248 0.02064 0.000001000.00000 84 D38 -0.01371 -0.11957 0.000001000.00000 85 D39 -0.17032 0.09758 0.000001000.00000 86 D40 -0.06990 0.12103 0.000001000.00000 87 D41 -0.00113 -0.01918 0.000001000.00000 88 D42 -0.15774 0.19797 0.000001000.00000 RFO step: Lambda0=2.240800149D-05 Lambda=-5.64625378D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.03501904 RMS(Int)= 0.00430890 Iteration 2 RMS(Cart)= 0.00493920 RMS(Int)= 0.00155534 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00155533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63197 0.00011 0.00000 -0.01233 -0.01228 2.61968 R2 4.21545 -0.00124 0.00000 -0.01895 -0.01883 4.19662 R3 2.05382 -0.00003 0.00000 0.00077 0.00077 2.05459 R4 2.05367 -0.00004 0.00000 0.00102 0.00102 2.05470 R5 2.62931 0.00015 0.00000 0.02008 0.02006 2.64937 R6 2.06090 0.00040 0.00000 0.00490 0.00490 2.06579 R7 4.21552 -0.00020 0.00000 -0.23294 -0.23305 3.98247 R8 2.05376 -0.00002 0.00000 0.00160 0.00160 2.05537 R9 2.05312 0.00003 0.00000 0.00326 0.00326 2.05638 R10 2.62914 0.00026 0.00000 0.02109 0.02104 2.65018 R11 2.05318 0.00003 0.00000 0.00311 0.00311 2.05630 R12 2.05372 -0.00001 0.00000 0.00194 0.00194 2.05567 R13 2.63219 0.00003 0.00000 -0.01484 -0.01483 2.61736 R14 2.06082 0.00045 0.00000 0.00551 0.00551 2.06633 R15 2.05374 -0.00005 0.00000 0.00066 0.00066 2.05440 R16 2.05382 -0.00004 0.00000 0.00054 0.00054 2.05437 A1 1.80129 0.00025 0.00000 0.00468 0.00539 1.80668 A2 2.08904 0.00001 0.00000 -0.00405 -0.00436 2.08468 A3 2.07991 0.00000 0.00000 0.00120 0.00113 2.08104 A4 1.77590 -0.00024 0.00000 0.02211 0.02179 1.79768 A5 1.57662 -0.00005 0.00000 -0.00883 -0.00902 1.56760 A6 1.99980 0.00000 0.00000 -0.00651 -0.00643 1.99336 A7 2.14399 -0.00083 0.00000 -0.02014 -0.02232 2.12166 A8 2.04219 0.00048 0.00000 -0.00297 -0.00583 2.03636 A9 2.04528 0.00029 0.00000 -0.01554 -0.01813 2.02716 A10 1.80287 -0.00009 0.00000 0.04018 0.04084 1.84371 A11 2.09243 0.00004 0.00000 -0.03076 -0.03333 2.05910 A12 2.07906 -0.00008 0.00000 -0.02276 -0.02894 2.05012 A13 1.78586 -0.00027 0.00000 0.01416 0.01476 1.80063 A14 1.55785 0.00053 0.00000 0.10416 0.10424 1.66210 A15 2.00017 -0.00003 0.00000 -0.02336 -0.02799 1.97218 A16 1.80180 0.00004 0.00000 0.04018 0.04078 1.84258 A17 1.55827 0.00051 0.00000 0.10495 0.10483 1.66309 A18 1.78609 -0.00034 0.00000 0.01793 0.01865 1.80473 A19 2.07942 -0.00009 0.00000 -0.01911 -0.02546 2.05396 A20 2.09247 0.00002 0.00000 -0.03574 -0.03846 2.05401 A21 2.00002 -0.00002 0.00000 -0.02388 -0.02886 1.97117 A22 2.14465 -0.00086 0.00000 -0.02035 -0.02234 2.12231 A23 2.04389 0.00040 0.00000 -0.01313 -0.01557 2.02832 A24 2.04240 0.00042 0.00000 -0.00382 -0.00645 2.03595 A25 1.80290 0.00013 0.00000 -0.00182 -0.00114 1.80177 A26 1.57677 -0.00007 0.00000 -0.01004 -0.01022 1.56656 A27 1.77480 -0.00012 0.00000 0.01889 0.01862 1.79342 A28 2.07951 0.00008 0.00000 0.00673 0.00668 2.08619 A29 2.08914 -0.00004 0.00000 -0.00538 -0.00556 2.08358 A30 1.99971 -0.00001 0.00000 -0.00486 -0.00476 1.99495 D1 1.12410 0.00037 0.00000 -0.04773 -0.04760 1.07650 D2 -1.66749 0.00048 0.00000 0.08143 0.08148 -1.58601 D3 3.07890 0.00025 0.00000 -0.01876 -0.01862 3.06028 D4 0.28731 0.00037 0.00000 0.11041 0.11046 0.39777 D5 -0.58497 0.00028 0.00000 -0.04042 -0.04046 -0.62543 D6 2.90663 0.00039 0.00000 0.08875 0.08862 2.99525 D7 -0.00153 0.00005 0.00000 0.00579 0.00586 0.00433 D8 -2.09811 -0.00003 0.00000 0.00185 0.00188 -2.09623 D9 2.17428 0.00001 0.00000 0.00720 0.00732 2.18160 D10 -2.17703 0.00003 0.00000 -0.00115 -0.00125 -2.17828 D11 2.00957 -0.00004 0.00000 -0.00510 -0.00522 2.00434 D12 -0.00123 0.00000 0.00000 0.00025 0.00022 -0.00101 D13 2.09520 0.00007 0.00000 0.00528 0.00530 2.10049 D14 -0.00139 0.00000 0.00000 0.00133 0.00132 -0.00007 D15 -2.01218 0.00004 0.00000 0.00668 0.00676 -2.00542 D16 -1.12390 -0.00022 0.00000 0.02647 0.02619 -1.09771 D17 -3.09397 0.00016 0.00000 -0.00505 -0.00419 -3.09816 D18 0.56360 0.00032 0.00000 0.16657 0.16442 0.72802 D19 1.66712 -0.00030 0.00000 -0.10056 -0.09995 1.56716 D20 -0.30296 0.00008 0.00000 -0.13208 -0.13033 -0.43329 D21 -2.92857 0.00024 0.00000 0.03953 0.03828 -2.89029 D22 -0.00028 0.00001 0.00000 0.00202 0.00200 0.00173 D23 2.09107 0.00005 0.00000 0.01478 0.01680 2.10787 D24 -2.18424 0.00012 0.00000 0.01655 0.01807 -2.16617 D25 2.18401 -0.00011 0.00000 -0.00860 -0.01008 2.17393 D26 -2.00783 -0.00006 0.00000 0.00417 0.00472 -2.00311 D27 0.00005 0.00000 0.00000 0.00594 0.00598 0.00603 D28 -2.09127 -0.00004 0.00000 -0.00687 -0.00896 -2.10022 D29 0.00008 0.00000 0.00000 0.00589 0.00584 0.00592 D30 2.00796 0.00007 0.00000 0.00766 0.00710 2.01506 D31 1.12276 0.00029 0.00000 -0.02081 -0.02051 1.10225 D32 -1.66657 0.00034 0.00000 0.10127 0.10084 -1.56573 D33 -0.56470 -0.00031 0.00000 -0.16297 -0.16092 -0.72562 D34 2.92915 -0.00025 0.00000 -0.04089 -0.03957 2.88958 D35 3.09237 -0.00010 0.00000 0.01297 0.01190 3.10427 D36 0.30303 -0.00005 0.00000 0.13505 0.13326 0.43629 D37 -1.12231 -0.00035 0.00000 0.03759 0.03746 -1.08485 D38 0.58778 -0.00034 0.00000 0.02671 0.02672 0.61450 D39 -3.07693 -0.00028 0.00000 0.01790 0.01772 -3.05921 D40 1.66730 -0.00041 0.00000 -0.08613 -0.08612 1.58118 D41 -2.90579 -0.00039 0.00000 -0.09702 -0.09686 -3.00265 D42 -0.28732 -0.00034 0.00000 -0.10583 -0.10586 -0.39317 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.122517 0.001800 NO RMS Displacement 0.036669 0.001200 NO Predicted change in Energy=-1.199418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766748 -2.590242 0.264955 2 6 0 -1.455864 -1.443873 -0.099352 3 6 0 -0.802171 -0.348194 -0.680506 4 6 0 0.558320 0.338917 0.774899 5 6 0 0.393010 -0.512838 1.876695 6 6 0 0.671130 -1.867220 1.795148 7 1 0 -1.293237 -3.388709 0.782017 8 1 0 -2.366258 -1.219128 0.462513 9 1 0 -0.355412 -0.209318 2.613840 10 1 0 1.495974 -2.208434 1.174600 11 1 0 0.457357 -2.507832 2.647060 12 1 0 0.063456 -2.928809 -0.350149 13 1 0 -1.392250 0.537282 -0.905736 14 1 0 -0.044828 -0.557241 -1.433428 15 1 0 1.443733 0.200918 0.157598 16 1 0 0.287226 1.385005 0.899582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386277 0.000000 3 C 2.433502 1.401986 0.000000 4 C 3.255123 2.828355 2.107430 0.000000 5 C 2.873735 2.861804 2.827515 1.402415 0.000000 6 C 2.220753 2.879662 3.256826 2.433243 1.385046 7 H 1.087241 2.141413 3.409524 4.162153 3.508901 8 H 2.115990 1.093170 2.124003 3.328400 3.179986 9 H 3.369756 3.177504 3.327401 2.125365 1.093455 10 H 2.468430 3.304671 3.490470 2.743711 2.141148 11 H 2.679487 3.512151 4.162108 3.408689 2.139534 12 H 1.087299 2.139221 2.741900 3.491226 3.302174 13 H 3.397525 2.139924 1.087653 2.582364 3.468692 14 H 2.745682 2.134688 1.088191 2.458372 3.339249 15 H 3.562068 3.343504 2.459273 1.088145 2.137466 16 H 4.161274 3.469694 2.586009 1.087813 2.137228 6 7 8 9 10 6 C 0.000000 7 H 2.683301 0.000000 8 H 3.379595 2.441422 0.000000 9 H 2.114872 3.787297 3.113105 0.000000 10 H 1.087141 3.053993 4.050016 3.081478 0.000000 11 H 1.087123 2.705349 3.795498 2.438209 1.826610 12 H 2.469522 1.825904 3.080087 4.044294 2.212670 13 H 4.163404 4.274543 2.430179 3.744310 4.495396 14 H 3.557013 3.805777 3.069482 4.074051 3.449973 15 H 2.748760 4.557009 4.077442 3.072189 2.615721 16 H 3.395053 5.029914 3.743463 2.427659 3.801250 11 12 13 14 15 11 H 0.000000 12 H 3.052154 0.000000 13 H 5.031513 3.800203 0.000000 14 H 4.550536 2.609512 1.814382 0.000000 15 H 3.808896 3.458058 3.047395 2.306942 0.000000 16 H 4.270456 4.496764 2.607384 3.053770 1.813865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105258 1.219730 0.174301 2 6 0 -1.432282 0.004266 -0.406617 3 6 0 -1.057345 -1.213296 0.178643 4 6 0 1.050074 -1.219607 0.176163 5 6 0 1.429513 -0.002536 -0.408244 6 6 0 1.115483 1.212757 0.177248 7 1 0 -1.346239 2.143109 -0.346652 8 1 0 -1.559998 -0.002207 -1.492282 9 1 0 1.553104 -0.006181 -1.494686 10 1 0 1.109708 1.299875 1.260877 11 1 0 1.359096 2.134887 -0.344446 12 1 0 -1.102949 1.306761 1.258109 13 1 0 -1.308494 -2.131267 -0.347896 14 1 0 -1.155554 -1.302220 1.258739 15 1 0 1.151347 -1.315509 1.255331 16 1 0 1.298874 -2.135129 -0.356055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4671160 3.6262004 2.3096429 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0213739726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542957702 A.U. after 13 cycles Convg = 0.6297D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006897345 -0.003197954 -0.007408573 2 6 0.001544561 -0.002369674 0.010143000 3 6 0.004955520 0.006200967 -0.001052027 4 6 -0.001265902 0.003607592 -0.006503291 5 6 -0.007021431 -0.006312160 -0.000207451 6 6 0.005838619 0.002637643 0.007087033 7 1 0.000902755 0.000111794 0.001556571 8 1 -0.001006958 -0.001899585 -0.002568633 9 1 0.003138774 0.000146568 0.001433670 10 1 -0.000206502 0.000437474 -0.000316992 11 1 -0.001072496 -0.001123034 -0.000732243 12 1 0.000306030 0.000526370 0.000302776 13 1 0.000660960 0.001190168 0.000475103 14 1 0.001903969 0.000620879 0.001029798 15 1 -0.000809467 -0.001023833 -0.001729602 16 1 -0.000971086 0.000446785 -0.001509137 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143000 RMS 0.003447413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007922694 RMS 0.001671310 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06273 0.00578 0.00735 0.01372 0.01896 Eigenvalues --- 0.02084 0.04113 0.04334 0.05284 0.05347 Eigenvalues --- 0.05766 0.06186 0.06574 0.06611 0.06756 Eigenvalues --- 0.07514 0.07841 0.08140 0.08299 0.08768 Eigenvalues --- 0.09471 0.10114 0.13449 0.14443 0.14539 Eigenvalues --- 0.16188 0.19414 0.25151 0.34425 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34451 0.34598 0.35144 0.38775 0.40470 Eigenvalues --- 0.41189 0.445091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 A1 D42 1 0.61735 -0.59474 0.12203 0.11857 -0.11819 D4 D35 A25 R5 R10 1 0.11801 -0.11526 0.11459 -0.11150 -0.10700 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05043 0.10059 -0.01019 -0.06273 2 R2 -0.64667 -0.59474 -0.00015 0.00578 3 R3 0.00394 0.00030 0.00212 0.00735 4 R4 0.00295 0.00178 0.00003 0.01372 5 R5 -0.04608 -0.11150 0.00356 0.01896 6 R6 -0.00005 0.00987 -0.00045 0.02084 7 R7 0.54311 0.61735 0.00070 0.04113 8 R8 -0.00352 -0.00300 0.00103 0.04334 9 R9 -0.00256 -0.00213 -0.00028 0.05284 10 R10 -0.04808 -0.10700 0.00338 0.05347 11 R11 -0.00255 -0.00153 -0.00052 0.05766 12 R12 -0.00353 -0.00288 -0.00015 0.06186 13 R13 0.04774 0.09892 -0.00018 0.06574 14 R14 -0.00006 0.01248 0.00057 0.06611 15 R15 0.00295 0.00245 0.00003 0.06756 16 R16 0.00394 0.00017 0.00026 0.07514 17 A1 0.10652 0.11857 -0.00018 0.07841 18 A2 -0.03548 -0.03647 -0.00098 0.08140 19 A3 -0.01692 -0.03266 -0.00010 0.08299 20 A4 0.01611 -0.01348 0.00000 0.08768 21 A5 0.01637 0.06882 -0.00182 0.09471 22 A6 -0.02203 -0.02283 -0.00018 0.10114 23 A7 0.00578 -0.01533 -0.00418 0.13449 24 A8 -0.00520 0.00799 0.00021 0.14443 25 A9 0.00358 -0.00135 -0.00084 0.14539 26 A10 -0.13730 -0.10558 -0.00007 0.16188 27 A11 0.05395 0.03860 -0.00025 0.19414 28 A12 0.02443 0.03551 0.00040 0.25151 29 A13 -0.03242 -0.00537 0.00094 0.34425 30 A14 0.01429 -0.01946 0.00008 0.34436 31 A15 0.02669 0.01303 -0.00007 0.34436 32 A16 -0.10854 -0.09550 0.00008 0.34437 33 A17 0.00518 -0.02158 -0.00022 0.34441 34 A18 -0.04122 -0.00650 0.00003 0.34441 35 A19 0.02200 0.03664 -0.00018 0.34441 36 A20 0.04982 0.03404 -0.00018 0.34451 37 A21 0.02549 0.01226 0.00012 0.34598 38 A22 -0.00060 -0.02180 -0.00210 0.35144 39 A23 0.00661 0.00811 0.00083 0.38775 40 A24 -0.00268 0.00595 -0.00476 0.40470 41 A25 0.09538 0.11459 -0.00420 0.41189 42 A26 0.01110 0.06411 0.00646 0.44509 43 A27 0.03174 -0.00411 0.000001000.00000 44 A28 -0.01435 -0.02660 0.000001000.00000 45 A29 -0.03760 -0.04140 0.000001000.00000 46 A30 -0.02003 -0.02198 0.000001000.00000 47 D1 0.08315 0.04805 0.000001000.00000 48 D2 0.07282 0.06797 0.000001000.00000 49 D3 0.16217 0.09809 0.000001000.00000 50 D4 0.15184 0.11801 0.000001000.00000 51 D5 0.00553 -0.09412 0.000001000.00000 52 D6 -0.00481 -0.07420 0.000001000.00000 53 D7 0.00350 0.00423 0.000001000.00000 54 D8 0.00271 -0.00075 0.000001000.00000 55 D9 0.01741 0.00643 0.000001000.00000 56 D10 -0.01200 -0.00211 0.000001000.00000 57 D11 -0.01280 -0.00709 0.000001000.00000 58 D12 0.00190 0.00009 0.000001000.00000 59 D13 0.00492 0.00542 0.000001000.00000 60 D14 0.00413 0.00045 0.000001000.00000 61 D15 0.01882 0.00763 0.000001000.00000 62 D16 0.03265 0.06132 0.000001000.00000 63 D17 0.14157 0.12203 0.000001000.00000 64 D18 -0.02353 -0.01145 0.000001000.00000 65 D19 0.04066 0.04393 0.000001000.00000 66 D20 0.14959 0.10464 0.000001000.00000 67 D21 -0.01551 -0.02884 0.000001000.00000 68 D22 0.00107 -0.00237 0.000001000.00000 69 D23 -0.00297 0.00272 0.000001000.00000 70 D24 0.01656 0.00758 0.000001000.00000 71 D25 -0.01885 -0.01121 0.000001000.00000 72 D26 -0.02289 -0.00612 0.000001000.00000 73 D27 -0.00336 -0.00125 0.000001000.00000 74 D28 0.00660 -0.00454 0.000001000.00000 75 D29 0.00256 0.00055 0.000001000.00000 76 D30 0.02209 0.00542 0.000001000.00000 77 D31 -0.03471 -0.05836 0.000001000.00000 78 D32 -0.04175 -0.04264 0.000001000.00000 79 D33 0.01650 0.01087 0.000001000.00000 80 D34 0.00946 0.02660 0.000001000.00000 81 D35 -0.13576 -0.11526 0.000001000.00000 82 D36 -0.14280 -0.09954 0.000001000.00000 83 D37 -0.07124 -0.04692 0.000001000.00000 84 D38 -0.00510 0.09007 0.000001000.00000 85 D39 -0.16023 -0.10291 0.000001000.00000 86 D40 -0.06180 -0.06220 0.000001000.00000 87 D41 0.00434 0.07480 0.000001000.00000 88 D42 -0.15079 -0.11819 0.000001000.00000 RFO step: Lambda0=1.613459305D-03 Lambda=-1.75817673D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02448982 RMS(Int)= 0.00117765 Iteration 2 RMS(Cart)= 0.00091439 RMS(Int)= 0.00070759 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00070759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61968 -0.00111 0.00000 0.01254 0.01256 2.63225 R2 4.19662 0.00430 0.00000 -0.03325 -0.03318 4.16343 R3 2.05459 0.00022 0.00000 -0.00014 -0.00014 2.05445 R4 2.05470 -0.00010 0.00000 -0.00065 -0.00065 2.05404 R5 2.64937 0.00744 0.00000 -0.01213 -0.01214 2.63723 R6 2.06579 -0.00087 0.00000 -0.00326 -0.00326 2.06253 R7 3.98247 -0.00792 0.00000 0.15519 0.15513 4.13759 R8 2.05537 0.00051 0.00000 -0.00050 -0.00050 2.05487 R9 2.05638 0.00049 0.00000 -0.00151 -0.00151 2.05487 R10 2.65018 0.00701 0.00000 -0.01271 -0.01274 2.63744 R11 2.05630 0.00045 0.00000 -0.00144 -0.00144 2.05486 R12 2.05567 0.00050 0.00000 -0.00070 -0.00070 2.05497 R13 2.61736 -0.00042 0.00000 0.01460 0.01461 2.63197 R14 2.06633 -0.00114 0.00000 -0.00375 -0.00375 2.06258 R15 2.05440 -0.00011 0.00000 -0.00041 -0.00041 2.05399 R16 2.05437 0.00030 0.00000 0.00006 0.00006 2.05443 A1 1.80668 -0.00124 0.00000 0.00325 0.00356 1.81024 A2 2.08468 0.00099 0.00000 0.00295 0.00290 2.08758 A3 2.08104 -0.00012 0.00000 -0.00460 -0.00465 2.07639 A4 1.79768 -0.00022 0.00000 -0.01127 -0.01137 1.78631 A5 1.56760 -0.00034 0.00000 0.00819 0.00809 1.57569 A6 1.99336 0.00004 0.00000 0.00148 0.00153 1.99489 A7 2.12166 0.00091 0.00000 0.01440 0.01343 2.13509 A8 2.03636 -0.00045 0.00000 0.00615 0.00500 2.04136 A9 2.02716 0.00031 0.00000 0.01397 0.01290 2.04006 A10 1.84371 0.00035 0.00000 -0.02940 -0.02905 1.81466 A11 2.05910 0.00071 0.00000 0.02574 0.02444 2.08354 A12 2.05012 0.00051 0.00000 0.02400 0.02115 2.07127 A13 1.80063 -0.00110 0.00000 -0.01251 -0.01211 1.78851 A14 1.66210 -0.00138 0.00000 -0.06743 -0.06717 1.59493 A15 1.97218 0.00010 0.00000 0.02051 0.01834 1.99053 A16 1.84258 0.00024 0.00000 -0.02878 -0.02845 1.81413 A17 1.66309 -0.00136 0.00000 -0.06802 -0.06785 1.59524 A18 1.80473 -0.00124 0.00000 -0.01528 -0.01482 1.78992 A19 2.05396 0.00035 0.00000 0.02124 0.01832 2.07228 A20 2.05401 0.00097 0.00000 0.02971 0.02836 2.08237 A21 1.97117 0.00015 0.00000 0.02130 0.01897 1.99013 A22 2.12231 0.00106 0.00000 0.01389 0.01299 2.13530 A23 2.02832 0.00014 0.00000 0.01281 0.01179 2.04011 A24 2.03595 -0.00049 0.00000 0.00641 0.00534 2.04130 A25 1.80177 -0.00130 0.00000 0.00736 0.00766 1.80943 A26 1.56656 -0.00007 0.00000 0.00902 0.00895 1.57550 A27 1.79342 -0.00015 0.00000 -0.00815 -0.00825 1.78517 A28 2.08619 -0.00041 0.00000 -0.00869 -0.00876 2.07743 A29 2.08358 0.00115 0.00000 0.00378 0.00373 2.08730 A30 1.99495 0.00000 0.00000 0.00033 0.00036 1.99532 D1 1.07650 0.00012 0.00000 0.02860 0.02857 1.10507 D2 -1.58601 -0.00169 0.00000 -0.05403 -0.05405 -1.64005 D3 3.06028 -0.00055 0.00000 0.01829 0.01833 3.07860 D4 0.39777 -0.00235 0.00000 -0.06434 -0.06429 0.33348 D5 -0.62543 0.00130 0.00000 0.01838 0.01833 -0.60709 D6 2.99525 -0.00051 0.00000 -0.06424 -0.06428 2.93097 D7 0.00433 -0.00015 0.00000 -0.00309 -0.00307 0.00126 D8 -2.09623 0.00047 0.00000 0.00250 0.00248 -2.09375 D9 2.18160 0.00050 0.00000 0.00074 0.00076 2.18236 D10 -2.17828 -0.00060 0.00000 -0.00274 -0.00274 -2.18102 D11 2.00434 0.00001 0.00000 0.00285 0.00280 2.00715 D12 -0.00101 0.00005 0.00000 0.00110 0.00109 0.00008 D13 2.10049 -0.00053 0.00000 -0.00517 -0.00513 2.09536 D14 -0.00007 0.00009 0.00000 0.00043 0.00042 0.00035 D15 -2.00542 0.00012 0.00000 -0.00133 -0.00129 -2.00672 D16 -1.09771 -0.00095 0.00000 -0.01045 -0.01055 -1.10826 D17 -3.09816 -0.00020 0.00000 0.01207 0.01248 -3.08568 D18 0.72802 -0.00219 0.00000 -0.09940 -0.10031 0.62771 D19 1.56716 0.00065 0.00000 0.06976 0.06997 1.63714 D20 -0.43329 0.00140 0.00000 0.09227 0.09300 -0.34028 D21 -2.89029 -0.00059 0.00000 -0.01920 -0.01978 -2.91007 D22 0.00173 0.00008 0.00000 -0.00085 -0.00085 0.00087 D23 2.10787 0.00000 0.00000 -0.01168 -0.01083 2.09704 D24 -2.16617 -0.00053 0.00000 -0.01343 -0.01276 -2.17893 D25 2.17393 0.00050 0.00000 0.00831 0.00766 2.18158 D26 -2.00311 0.00042 0.00000 -0.00252 -0.00232 -2.00543 D27 0.00603 -0.00011 0.00000 -0.00427 -0.00425 0.00178 D28 -2.10022 -0.00004 0.00000 0.00686 0.00598 -2.09424 D29 0.00592 -0.00012 0.00000 -0.00396 -0.00399 0.00193 D30 2.01506 -0.00065 0.00000 -0.00572 -0.00592 2.00914 D31 1.10225 0.00071 0.00000 0.00614 0.00627 1.10852 D32 -1.56573 -0.00076 0.00000 -0.07157 -0.07171 -1.63744 D33 -0.72562 0.00205 0.00000 0.09690 0.09777 -0.62785 D34 2.88958 0.00059 0.00000 0.01920 0.01979 2.90937 D35 3.10427 -0.00014 0.00000 -0.01706 -0.01755 3.08672 D36 0.43629 -0.00161 0.00000 -0.09477 -0.09553 0.34076 D37 -1.08485 -0.00003 0.00000 -0.02241 -0.02236 -1.10722 D38 0.61450 -0.00103 0.00000 -0.00994 -0.00991 0.60459 D39 -3.05921 0.00052 0.00000 -0.01934 -0.01938 -3.07859 D40 1.58118 0.00161 0.00000 0.05726 0.05731 1.63849 D41 -3.00265 0.00061 0.00000 0.06973 0.06976 -2.93289 D42 -0.39317 0.00216 0.00000 0.06033 0.06030 -0.33288 Item Value Threshold Converged? Maximum Force 0.007923 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.082352 0.001800 NO RMS Displacement 0.024637 0.001200 NO Predicted change in Energy=-1.380566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761403 -2.592012 0.271243 2 6 0 -1.457327 -1.443224 -0.097833 3 6 0 -0.831685 -0.355365 -0.708350 4 6 0 0.582063 0.358302 0.803599 5 6 0 0.391869 -0.511047 1.878757 6 6 0 0.662668 -1.874458 1.791506 7 1 0 -1.280971 -3.389090 0.797216 8 1 0 -2.395857 -1.244539 0.422679 9 1 0 -0.311834 -0.194766 2.650817 10 1 0 1.494756 -2.208651 1.177221 11 1 0 0.442836 -2.520720 2.637629 12 1 0 0.063952 -2.929953 -0.350089 13 1 0 -1.410724 0.538230 -0.928847 14 1 0 -0.024377 -0.545023 -1.411702 15 1 0 1.423275 0.187814 0.135990 16 1 0 0.306193 1.404787 0.909901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392925 0.000000 3 C 2.442770 1.395563 0.000000 4 C 3.285218 2.866564 2.189520 0.000000 5 C 2.871332 2.862759 2.866084 1.395674 0.000000 6 C 2.203193 2.872271 3.284815 2.442882 1.392779 7 H 1.087168 2.149094 3.416441 4.184959 3.500179 8 H 2.123689 1.091443 2.125203 3.403264 3.229487 9 H 3.407531 3.228913 3.402945 2.125359 1.091471 10 H 2.461303 3.305516 3.521700 2.749882 2.142515 11 H 2.656136 3.500624 4.184344 3.416404 2.148783 12 H 1.086953 2.142028 2.749366 3.523075 3.305509 13 H 3.414710 2.149167 1.087390 2.646686 3.497566 14 H 2.750576 2.141580 1.087392 2.468062 3.316856 15 H 3.538155 3.318558 2.468360 1.087385 2.142298 16 H 4.185934 3.498100 2.647950 1.087445 2.148591 6 7 8 9 10 6 C 0.000000 7 H 2.657152 0.000000 8 H 3.409554 2.445884 0.000000 9 H 2.123542 3.818215 3.226418 0.000000 10 H 1.086923 3.040148 4.078690 3.080744 0.000000 11 H 1.087155 2.666964 3.820054 2.445355 1.826668 12 H 2.461496 1.826454 3.080333 4.077732 2.213629 13 H 4.185730 4.291849 2.444458 3.815605 4.519147 14 H 3.535529 3.814061 3.078668 4.087710 3.431901 15 H 2.751767 4.532594 4.088960 3.079176 2.613870 16 H 3.414345 5.051044 3.815415 2.443628 3.813277 11 12 13 14 15 11 H 0.000000 12 H 3.039323 0.000000 13 H 5.051001 3.812862 0.000000 14 H 4.529763 2.612032 1.824430 0.000000 15 H 3.815183 3.435768 3.047658 2.242342 0.000000 16 H 4.291075 4.520645 2.660775 3.049735 1.824235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102316 1.220571 0.175287 2 6 0 -1.431656 -0.000675 -0.408094 3 6 0 -1.093761 -1.222184 0.176147 4 6 0 1.095758 -1.220971 0.175216 5 6 0 1.431102 0.001683 -0.408366 6 6 0 1.100877 1.221906 0.176304 7 1 0 -1.335130 2.145373 -0.346702 8 1 0 -1.613916 -0.001881 -1.484211 9 1 0 1.612500 0.001709 -1.484658 10 1 0 1.105444 1.305899 1.259967 11 1 0 1.331833 2.147252 -0.345521 12 1 0 -1.108185 1.304940 1.258945 13 1 0 -1.328348 -2.146471 -0.346424 14 1 0 -1.119494 -1.307067 1.259916 15 1 0 1.122848 -1.307912 1.258781 16 1 0 1.332425 -2.143822 -0.349064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391053 3.5776940 2.2815107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1895257133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543052174 A.U. after 13 cycles Convg = 0.5134D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044665 -0.000177648 -0.001714755 2 6 0.000394787 0.000121692 0.002069576 3 6 0.000662356 0.000127400 -0.000588629 4 6 0.000505968 0.000146078 -0.000507796 5 6 -0.001640517 -0.000929957 -0.000414724 6 6 0.001202341 0.000942697 0.000929436 7 1 0.000166001 0.000139702 0.000308188 8 1 -0.000153712 -0.000264312 -0.000326179 9 1 0.000409393 0.000006661 0.000219812 10 1 0.000021987 0.000165025 0.000004501 11 1 -0.000252892 -0.000119667 -0.000192702 12 1 -0.000015370 0.000109915 -0.000026948 13 1 0.000210509 0.000129533 0.000383738 14 1 0.000380032 0.000132720 0.000509517 15 1 -0.000441981 -0.000355693 -0.000338542 16 1 -0.000404238 -0.000174147 -0.000314492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069576 RMS 0.000626717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001567903 RMS 0.000297001 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05505 0.00577 0.00727 0.01392 0.01801 Eigenvalues --- 0.02012 0.04011 0.04337 0.05152 0.05221 Eigenvalues --- 0.05813 0.06322 0.06479 0.06537 0.06645 Eigenvalues --- 0.07718 0.07777 0.08152 0.08322 0.08778 Eigenvalues --- 0.09285 0.09953 0.13224 0.14876 0.14938 Eigenvalues --- 0.15997 0.19354 0.25144 0.34428 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34450 0.34598 0.35140 0.38797 0.40423 Eigenvalues --- 0.41179 0.444691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D17 D42 D4 1 0.61140 -0.59506 0.12871 -0.12439 0.12418 D35 A1 A25 R5 R10 1 -0.12234 0.11885 0.11438 -0.11086 -0.10707 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05110 0.09676 -0.00159 -0.05505 2 R2 -0.63485 -0.59506 -0.00004 0.00577 3 R3 0.00413 0.00003 0.00075 0.00727 4 R4 0.00315 0.00154 0.00001 0.01392 5 R5 -0.04556 -0.11086 0.00040 0.01801 6 R6 0.00003 0.00909 -0.00004 0.02012 7 R7 0.54999 0.61140 0.00013 0.04011 8 R8 -0.00336 -0.00366 0.00030 0.04337 9 R9 -0.00237 -0.00263 -0.00059 0.05152 10 R10 -0.04761 -0.10707 0.00018 0.05221 11 R11 -0.00237 -0.00208 0.00012 0.05813 12 R12 -0.00336 -0.00361 0.00005 0.06322 13 R13 0.04846 0.09525 -0.00005 0.06479 14 R14 0.00003 0.01145 0.00037 0.06537 15 R15 0.00315 0.00217 -0.00001 0.06645 16 R16 0.00413 -0.00008 0.00017 0.07718 17 A1 0.10042 0.11885 0.00002 0.07777 18 A2 -0.03495 -0.03615 -0.00035 0.08152 19 A3 -0.01801 -0.03413 -0.00002 0.08322 20 A4 0.01818 -0.01575 0.00001 0.08778 21 A5 0.02172 0.07283 -0.00045 0.09285 22 A6 -0.02192 -0.02261 0.00009 0.09953 23 A7 0.00579 -0.02064 -0.00102 0.13224 24 A8 -0.00565 0.01023 0.00001 0.14876 25 A9 0.00468 0.00094 -0.00013 0.14938 26 A10 -0.14077 -0.10506 -0.00001 0.15997 27 A11 0.04889 0.03558 -0.00009 0.19354 28 A12 0.01446 0.02884 -0.00132 0.25144 29 A13 -0.03071 -0.00995 -0.00016 0.34428 30 A14 0.02170 -0.01869 -0.00001 0.34436 31 A15 0.02195 0.01053 0.00002 0.34436 32 A16 -0.11424 -0.09498 0.00002 0.34437 33 A17 0.01289 -0.02100 0.00003 0.34441 34 A18 -0.03879 -0.01154 0.00001 0.34441 35 A19 0.01341 0.03012 0.00001 0.34441 36 A20 0.04543 0.03146 -0.00002 0.34450 37 A21 0.02045 0.01000 0.00002 0.34598 38 A22 -0.00009 -0.02648 0.00014 0.35140 39 A23 0.00751 0.01001 0.00004 0.38797 40 A24 -0.00317 0.00767 -0.00065 0.40423 41 A25 0.08967 0.11438 -0.00041 0.41179 42 A26 0.01690 0.06889 -0.00020 0.44469 43 A27 0.03300 -0.00622 0.000001000.00000 44 A28 -0.01568 -0.02890 0.000001000.00000 45 A29 -0.03774 -0.04157 0.000001000.00000 46 A30 -0.02035 -0.02220 0.000001000.00000 47 D1 0.09372 0.05020 0.000001000.00000 48 D2 0.07910 0.07654 0.000001000.00000 49 D3 0.17131 0.09784 0.000001000.00000 50 D4 0.15670 0.12418 0.000001000.00000 51 D5 0.01413 -0.09583 0.000001000.00000 52 D6 -0.00049 -0.06949 0.000001000.00000 53 D7 0.00334 0.00359 0.000001000.00000 54 D8 0.00175 -0.00262 0.000001000.00000 55 D9 0.01507 0.00419 0.000001000.00000 56 D10 -0.00980 -0.00096 0.000001000.00000 57 D11 -0.01140 -0.00717 0.000001000.00000 58 D12 0.00193 -0.00037 0.000001000.00000 59 D13 0.00551 0.00625 0.000001000.00000 60 D14 0.00392 0.00004 0.000001000.00000 61 D15 0.01724 0.00684 0.000001000.00000 62 D16 0.02062 0.05882 0.000001000.00000 63 D17 0.13550 0.12871 0.000001000.00000 64 D18 -0.03247 -0.01613 0.000001000.00000 65 D19 0.03303 0.03448 0.000001000.00000 66 D20 0.14791 0.10437 0.000001000.00000 67 D21 -0.02006 -0.04047 0.000001000.00000 68 D22 0.00123 -0.00203 0.000001000.00000 69 D23 -0.00055 0.00676 0.000001000.00000 70 D24 0.01880 0.01018 0.000001000.00000 71 D25 -0.02046 -0.01329 0.000001000.00000 72 D26 -0.02224 -0.00450 0.000001000.00000 73 D27 -0.00288 -0.00108 0.000001000.00000 74 D28 0.00376 -0.00849 0.000001000.00000 75 D29 0.00198 0.00030 0.000001000.00000 76 D30 0.02133 0.00373 0.000001000.00000 77 D31 -0.02247 -0.05572 0.000001000.00000 78 D32 -0.03396 -0.03287 0.000001000.00000 79 D33 0.02581 0.01568 0.000001000.00000 80 D34 0.01432 0.03854 0.000001000.00000 81 D35 -0.13000 -0.12234 0.000001000.00000 82 D36 -0.14149 -0.09949 0.000001000.00000 83 D37 -0.08229 -0.04847 0.000001000.00000 84 D38 -0.01393 0.09211 0.000001000.00000 85 D39 -0.16923 -0.10201 0.000001000.00000 86 D40 -0.06853 -0.07085 0.000001000.00000 87 D41 -0.00016 0.06973 0.000001000.00000 88 D42 -0.15546 -0.12439 0.000001000.00000 RFO step: Lambda0=4.603107868D-05 Lambda=-1.18354021D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00620502 RMS(Int)= 0.00010721 Iteration 2 RMS(Cart)= 0.00007622 RMS(Int)= 0.00007671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63225 -0.00072 0.00000 -0.00021 -0.00020 2.63204 R2 4.16343 0.00065 0.00000 0.01611 0.01613 4.17956 R3 2.05445 -0.00003 0.00000 -0.00055 -0.00055 2.05389 R4 2.05404 -0.00003 0.00000 -0.00041 -0.00041 2.05363 R5 2.63723 0.00034 0.00000 -0.00642 -0.00642 2.63081 R6 2.06253 -0.00007 0.00000 -0.00081 -0.00081 2.06172 R7 4.13759 -0.00157 0.00000 0.05021 0.05019 4.18779 R8 2.05487 -0.00008 0.00000 -0.00102 -0.00102 2.05385 R9 2.05487 -0.00007 0.00000 -0.00123 -0.00123 2.05365 R10 2.63744 0.00025 0.00000 -0.00680 -0.00681 2.63064 R11 2.05486 -0.00008 0.00000 -0.00121 -0.00121 2.05365 R12 2.05497 -0.00010 0.00000 -0.00112 -0.00112 2.05385 R13 2.63197 -0.00068 0.00000 0.00003 0.00004 2.63201 R14 2.06258 -0.00011 0.00000 -0.00091 -0.00091 2.06167 R15 2.05399 -0.00004 0.00000 -0.00037 -0.00037 2.05362 R16 2.05443 -0.00003 0.00000 -0.00054 -0.00054 2.05389 A1 1.81024 -0.00019 0.00000 -0.00350 -0.00349 1.80675 A2 2.08758 0.00015 0.00000 0.00139 0.00135 2.08893 A3 2.07639 -0.00005 0.00000 0.00051 0.00051 2.07689 A4 1.78631 -0.00018 0.00000 -0.00686 -0.00688 1.77944 A5 1.57569 0.00010 0.00000 0.00196 0.00197 1.57765 A6 1.99489 0.00004 0.00000 0.00268 0.00268 1.99757 A7 2.13509 -0.00044 0.00000 0.00157 0.00148 2.13657 A8 2.04136 0.00022 0.00000 0.00252 0.00242 2.04378 A9 2.04006 0.00031 0.00000 0.00440 0.00431 2.04437 A10 1.81466 0.00014 0.00000 -0.00921 -0.00921 1.80546 A11 2.08354 0.00010 0.00000 0.00628 0.00610 2.08964 A12 2.07127 0.00011 0.00000 0.00635 0.00606 2.07733 A13 1.78851 -0.00045 0.00000 -0.00806 -0.00801 1.78050 A14 1.59493 -0.00029 0.00000 -0.02007 -0.02005 1.57488 A15 1.99053 0.00011 0.00000 0.00766 0.00738 1.99791 A16 1.81413 0.00016 0.00000 -0.00900 -0.00899 1.80514 A17 1.59524 -0.00029 0.00000 -0.02016 -0.02015 1.57510 A18 1.78992 -0.00050 0.00000 -0.00928 -0.00922 1.78069 A19 2.07228 0.00006 0.00000 0.00554 0.00525 2.07752 A20 2.08237 0.00015 0.00000 0.00733 0.00714 2.08952 A21 1.99013 0.00012 0.00000 0.00799 0.00769 1.99782 A22 2.13530 -0.00040 0.00000 0.00168 0.00159 2.13689 A23 2.04011 0.00028 0.00000 0.00396 0.00387 2.04398 A24 2.04130 0.00021 0.00000 0.00255 0.00246 2.04375 A25 1.80943 -0.00020 0.00000 -0.00262 -0.00261 1.80682 A26 1.57550 0.00015 0.00000 0.00249 0.00249 1.57800 A27 1.78517 -0.00016 0.00000 -0.00595 -0.00596 1.77921 A28 2.07743 -0.00011 0.00000 -0.00073 -0.00073 2.07670 A29 2.08730 0.00019 0.00000 0.00170 0.00168 2.08898 A30 1.99532 0.00003 0.00000 0.00231 0.00231 1.99763 D1 1.10507 0.00022 0.00000 0.01454 0.01455 1.11962 D2 -1.64005 -0.00014 0.00000 -0.01057 -0.01056 -1.65062 D3 3.07860 -0.00006 0.00000 0.00409 0.00409 3.08269 D4 0.33348 -0.00042 0.00000 -0.02103 -0.02103 0.31245 D5 -0.60709 0.00023 0.00000 0.01412 0.01412 -0.59297 D6 2.93097 -0.00013 0.00000 -0.01099 -0.01099 2.91997 D7 0.00126 -0.00003 0.00000 -0.00113 -0.00113 0.00013 D8 -2.09375 0.00007 0.00000 -0.00070 -0.00069 -2.09445 D9 2.18236 0.00002 0.00000 -0.00305 -0.00303 2.17933 D10 -2.18102 -0.00004 0.00000 0.00195 0.00193 -2.17909 D11 2.00715 0.00006 0.00000 0.00238 0.00237 2.00952 D12 0.00008 0.00001 0.00000 0.00004 0.00003 0.00012 D13 2.09536 -0.00008 0.00000 -0.00056 -0.00056 2.09480 D14 0.00035 0.00002 0.00000 -0.00012 -0.00012 0.00023 D15 -2.00672 -0.00003 0.00000 -0.00247 -0.00246 -2.00918 D16 -1.10826 -0.00039 0.00000 -0.01099 -0.01098 -1.11925 D17 -3.08568 0.00002 0.00000 0.00255 0.00261 -3.08308 D18 0.62771 -0.00061 0.00000 -0.03820 -0.03828 0.58943 D19 1.63714 -0.00005 0.00000 0.01371 0.01373 1.65087 D20 -0.34028 0.00036 0.00000 0.02725 0.02733 -0.31296 D21 -2.91007 -0.00027 0.00000 -0.01350 -0.01356 -2.92364 D22 0.00087 0.00002 0.00000 -0.00044 -0.00044 0.00044 D23 2.09704 0.00003 0.00000 -0.00227 -0.00223 2.09482 D24 -2.17893 0.00001 0.00000 -0.00042 -0.00037 -2.17929 D25 2.18158 -0.00001 0.00000 -0.00117 -0.00122 2.18036 D26 -2.00543 0.00000 0.00000 -0.00301 -0.00301 -2.00844 D27 0.00178 -0.00002 0.00000 -0.00115 -0.00115 0.00063 D28 -2.09424 -0.00003 0.00000 0.00056 0.00051 -2.09373 D29 0.00193 -0.00003 0.00000 -0.00127 -0.00128 0.00065 D30 2.00914 -0.00004 0.00000 0.00058 0.00058 2.00972 D31 1.10852 0.00036 0.00000 0.01032 0.01032 1.11883 D32 -1.63744 0.00005 0.00000 -0.01355 -0.01357 -1.65101 D33 -0.62785 0.00060 0.00000 0.03781 0.03789 -0.58997 D34 2.90937 0.00028 0.00000 0.01393 0.01400 2.92337 D35 3.08672 -0.00008 0.00000 -0.00404 -0.00411 3.08261 D36 0.34076 -0.00040 0.00000 -0.02791 -0.02800 0.31276 D37 -1.10722 -0.00019 0.00000 -0.01271 -0.01272 -1.11993 D38 0.60459 -0.00018 0.00000 -0.01154 -0.01154 0.59305 D39 -3.07859 0.00005 0.00000 -0.00421 -0.00421 -3.08280 D40 1.63849 0.00014 0.00000 0.01148 0.01147 1.64996 D41 -2.93289 0.00016 0.00000 0.01265 0.01265 -2.92024 D42 -0.33288 0.00038 0.00000 0.01997 0.01997 -0.31290 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.018111 0.001800 NO RMS Displacement 0.006216 0.001200 NO Predicted change in Energy=-3.664364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763344 -2.592720 0.266724 2 6 0 -1.459171 -1.442157 -0.096550 3 6 0 -0.840347 -0.360372 -0.716969 4 6 0 0.590889 0.361576 0.813183 5 6 0 0.390297 -0.509823 1.880091 6 6 0 0.665478 -1.872424 1.793608 7 1 0 -1.278875 -3.388273 0.798343 8 1 0 -2.402048 -1.248559 0.417079 9 1 0 -0.305622 -0.191742 2.657767 10 1 0 1.499532 -2.203369 1.180580 11 1 0 0.440731 -2.521535 2.635888 12 1 0 0.060840 -2.928865 -0.356749 13 1 0 -1.413510 0.537622 -0.932224 14 1 0 -0.019081 -0.545753 -1.404114 15 1 0 1.417980 0.179824 0.132081 16 1 0 0.309687 1.406854 0.910999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392817 0.000000 3 C 2.440688 1.392164 0.000000 4 C 3.295517 2.878161 2.216081 0.000000 5 C 2.876161 2.863020 2.877767 1.392072 0.000000 6 C 2.211727 2.876102 3.294968 2.440811 1.392798 7 H 1.086874 2.149583 3.414185 4.190180 3.498827 8 H 2.124789 1.091015 2.124583 3.421565 3.237797 9 H 3.419253 3.237356 3.420996 2.124237 1.090990 10 H 2.471302 3.311258 3.531624 2.745826 2.141919 11 H 2.658534 3.498700 4.189682 3.414254 2.149595 12 H 1.086734 2.142063 2.745733 3.532237 3.311157 13 H 3.414562 2.149409 1.086850 2.663654 3.501425 14 H 2.745123 2.141757 1.086744 2.472188 3.309815 15 H 3.530341 3.310754 2.472396 1.086745 2.141794 16 H 4.190833 3.501553 2.663822 1.086853 2.149253 6 7 8 9 10 6 C 0.000000 7 H 2.658733 0.000000 8 H 3.419614 2.446478 0.000000 9 H 2.124735 3.823937 3.245389 0.000000 10 H 1.086726 3.044610 4.088634 3.080147 0.000000 11 H 1.086872 2.661739 3.824261 2.446519 1.827624 12 H 2.470970 1.827602 3.080269 4.088208 2.227007 13 H 4.190546 4.292510 2.447094 3.827196 4.523581 14 H 3.529037 3.810226 3.080457 4.087334 3.425568 15 H 2.745661 4.521974 4.088291 3.080252 2.604921 16 H 3.414565 5.052670 3.827360 2.446490 3.810790 11 12 13 14 15 11 H 0.000000 12 H 3.044029 0.000000 13 H 5.052531 3.810696 0.000000 14 H 4.520703 2.604339 1.827789 0.000000 15 H 3.810696 3.427059 3.045997 2.225196 0.000000 16 H 4.292395 4.524110 2.668791 3.046392 1.827739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106991 1.219480 0.176488 2 6 0 -1.431574 -0.001287 -0.410292 3 6 0 -1.106863 -1.221208 0.176629 4 6 0 1.109216 -1.219547 0.176254 5 6 0 1.431446 0.001128 -0.410248 6 6 0 1.104735 1.221259 0.176632 7 1 0 -1.332827 2.145081 -0.346540 8 1 0 -1.622986 -0.001165 -1.484385 9 1 0 1.622402 0.001625 -1.484396 10 1 0 1.112427 1.303256 1.260233 11 1 0 1.328911 2.147323 -0.346284 12 1 0 -1.114580 1.301712 1.260080 13 1 0 -1.332512 -2.147429 -0.345329 14 1 0 -1.111061 -1.302625 1.260310 15 1 0 1.114134 -1.301664 1.259881 16 1 0 1.336277 -2.145066 -0.346343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429497 3.5511581 2.2728746 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9846109355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543085330 A.U. after 10 cycles Convg = 0.9097D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610487 -0.000297027 0.000372241 2 6 -0.000396385 0.000277881 0.000363397 3 6 0.000192728 0.000184492 -0.000334283 4 6 0.000273773 0.000240416 -0.000338621 5 6 -0.000553908 0.000199742 0.000319669 6 6 -0.000080114 -0.000653156 -0.000385812 7 1 0.000013429 -0.000088561 -0.000001082 8 1 -0.000038483 0.000085806 0.000116888 9 1 -0.000157122 0.000020614 0.000031595 10 1 0.000028290 -0.000028803 -0.000055503 11 1 0.000043121 -0.000070373 0.000029830 12 1 0.000048311 0.000001597 -0.000024274 13 1 0.000035346 0.000107400 0.000016469 14 1 0.000035986 -0.000007526 0.000007729 15 1 -0.000001308 -0.000035343 -0.000037000 16 1 -0.000054150 0.000062839 -0.000081242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653156 RMS 0.000229563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624199 RMS 0.000149207 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04685 0.00575 0.00903 0.01402 0.01884 Eigenvalues --- 0.01995 0.03978 0.04310 0.04952 0.05197 Eigenvalues --- 0.05863 0.06357 0.06408 0.06440 0.06579 Eigenvalues --- 0.07708 0.07787 0.08113 0.08322 0.08776 Eigenvalues --- 0.09108 0.09831 0.12548 0.14994 0.15042 Eigenvalues --- 0.15897 0.19285 0.24319 0.34430 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34449 0.34598 0.35110 0.38808 0.40297 Eigenvalues --- 0.41140 0.443841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 D35 1 0.61532 -0.58597 0.12196 0.12143 -0.11706 D36 A1 A10 A25 R5 1 -0.11681 0.11256 -0.11058 0.10891 -0.10586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05137 0.09869 0.00030 -0.04685 2 R2 -0.63316 -0.58597 0.00001 0.00575 3 R3 0.00419 0.00051 -0.00010 0.00903 4 R4 0.00321 0.00190 0.00001 0.01402 5 R5 -0.04535 -0.10586 -0.00012 0.01884 6 R6 0.00006 0.00803 0.00003 0.01995 7 R7 0.54992 0.61532 -0.00005 0.03978 8 R8 -0.00329 -0.00355 -0.00014 0.04310 9 R9 -0.00229 -0.00349 0.00006 0.04952 10 R10 -0.04740 -0.10203 -0.00001 0.05197 11 R11 -0.00230 -0.00291 -0.00014 0.05863 12 R12 -0.00329 -0.00368 -0.00002 0.06357 13 R13 0.04876 0.09809 -0.00006 0.06408 14 R14 0.00006 0.01029 0.00000 0.06440 15 R15 0.00321 0.00274 0.00001 0.06579 16 R16 0.00419 0.00044 0.00015 0.07708 17 A1 0.09937 0.11256 0.00003 0.07787 18 A2 -0.03419 -0.03265 0.00004 0.08113 19 A3 -0.01788 -0.03392 0.00000 0.08322 20 A4 0.01861 -0.02388 0.00001 0.08776 21 A5 0.02283 0.07977 -0.00028 0.09108 22 A6 -0.02168 -0.02058 0.00005 0.09831 23 A7 0.00566 -0.02209 -0.00043 0.12548 24 A8 -0.00606 0.01387 0.00001 0.14994 25 A9 0.00495 0.00733 -0.00007 0.15042 26 A10 -0.14136 -0.11058 0.00005 0.15897 27 A11 0.04657 0.04282 -0.00005 0.19285 28 A12 0.01128 0.02716 -0.00027 0.24319 29 A13 -0.02983 -0.01389 0.00010 0.34430 30 A14 0.02367 -0.03536 0.00001 0.34436 31 A15 0.02035 0.01250 0.00000 0.34436 32 A16 -0.11534 -0.10055 0.00000 0.34437 33 A17 0.01492 -0.03803 -0.00002 0.34441 34 A18 -0.03768 -0.01651 -0.00001 0.34441 35 A19 0.01059 0.02830 -0.00002 0.34441 36 A20 0.04332 0.03943 0.00011 0.34449 37 A21 0.01873 0.01220 -0.00001 0.34598 38 A22 -0.00010 -0.02715 0.00014 0.35110 39 A23 0.00774 0.01530 0.00013 0.38808 40 A24 -0.00357 0.01085 -0.00001 0.40297 41 A25 0.08871 0.10891 -0.00001 0.41140 42 A26 0.01808 0.07614 0.00117 0.44384 43 A27 0.03326 -0.01433 0.000001000.00000 44 A28 -0.01561 -0.02904 0.000001000.00000 45 A29 -0.03717 -0.03834 0.000001000.00000 46 A30 -0.02023 -0.02060 0.000001000.00000 47 D1 0.09576 0.06496 0.000001000.00000 48 D2 0.08094 0.06573 0.000001000.00000 49 D3 0.17333 0.09947 0.000001000.00000 50 D4 0.15851 0.10024 0.000001000.00000 51 D5 0.01536 -0.08575 0.000001000.00000 52 D6 0.00054 -0.08497 0.000001000.00000 53 D7 0.00336 0.00092 0.000001000.00000 54 D8 0.00143 -0.00641 0.000001000.00000 55 D9 0.01436 -0.00174 0.000001000.00000 56 D10 -0.00907 -0.00012 0.000001000.00000 57 D11 -0.01101 -0.00744 0.000001000.00000 58 D12 0.00193 -0.00278 0.000001000.00000 59 D13 0.00581 0.00467 0.000001000.00000 60 D14 0.00387 -0.00266 0.000001000.00000 61 D15 0.01681 0.00201 0.000001000.00000 62 D16 0.01900 0.04592 0.000001000.00000 63 D17 0.13470 0.12143 0.000001000.00000 64 D18 -0.03318 -0.05302 0.000001000.00000 65 D19 0.03163 0.04645 0.000001000.00000 66 D20 0.14733 0.12196 0.000001000.00000 67 D21 -0.02055 -0.05249 0.000001000.00000 68 D22 0.00131 -0.00274 0.000001000.00000 69 D23 -0.00002 0.00170 0.000001000.00000 70 D24 0.01882 0.00348 0.000001000.00000 71 D25 -0.02023 -0.00833 0.000001000.00000 72 D26 -0.02157 -0.00389 0.000001000.00000 73 D27 -0.00272 -0.00211 0.000001000.00000 74 D28 0.00318 -0.00531 0.000001000.00000 75 D29 0.00185 -0.00088 0.000001000.00000 76 D30 0.02069 0.00091 0.000001000.00000 77 D31 -0.02076 -0.04380 0.000001000.00000 78 D32 -0.03251 -0.04355 0.000001000.00000 79 D33 0.02662 0.05202 0.000001000.00000 80 D34 0.01488 0.05227 0.000001000.00000 81 D35 -0.12924 -0.11706 0.000001000.00000 82 D36 -0.14099 -0.11681 0.000001000.00000 83 D37 -0.08441 -0.05926 0.000001000.00000 84 D38 -0.01527 0.08651 0.000001000.00000 85 D39 -0.17122 -0.10030 0.000001000.00000 86 D40 -0.07041 -0.05862 0.000001000.00000 87 D41 -0.00127 0.08715 0.000001000.00000 88 D42 -0.15722 -0.09967 0.000001000.00000 RFO step: Lambda0=1.907223598D-06 Lambda=-9.14439064D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178685 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63204 0.00062 0.00000 0.00065 0.00065 2.63269 R2 4.17956 -0.00055 0.00000 -0.00361 -0.00361 4.17594 R3 2.05389 0.00006 0.00000 0.00019 0.00019 2.05409 R4 2.05363 0.00005 0.00000 0.00014 0.00014 2.05377 R5 2.63081 0.00042 0.00000 0.00176 0.00176 2.63257 R6 2.06172 0.00010 0.00000 0.00009 0.00009 2.06181 R7 4.18779 -0.00021 0.00000 -0.01041 -0.01041 4.17738 R8 2.05385 0.00007 0.00000 0.00029 0.00029 2.05414 R9 2.05365 0.00002 0.00000 0.00022 0.00022 2.05386 R10 2.63064 0.00051 0.00000 0.00190 0.00190 2.63254 R11 2.05365 0.00003 0.00000 0.00022 0.00022 2.05387 R12 2.05385 0.00007 0.00000 0.00029 0.00029 2.05415 R13 2.63201 0.00062 0.00000 0.00068 0.00068 2.63269 R14 2.06167 0.00013 0.00000 0.00013 0.00013 2.06180 R15 2.05362 0.00006 0.00000 0.00016 0.00016 2.05378 R16 2.05389 0.00006 0.00000 0.00019 0.00019 2.05408 A1 1.80675 -0.00001 0.00000 -0.00051 -0.00051 1.80624 A2 2.08893 0.00005 0.00000 0.00041 0.00041 2.08935 A3 2.07689 -0.00003 0.00000 -0.00026 -0.00026 2.07663 A4 1.77944 -0.00009 0.00000 0.00088 0.00088 1.78032 A5 1.57765 0.00009 0.00000 -0.00006 -0.00006 1.57759 A6 1.99757 -0.00002 0.00000 -0.00034 -0.00034 1.99723 A7 2.13657 -0.00009 0.00000 0.00000 0.00000 2.13656 A8 2.04378 0.00008 0.00000 -0.00021 -0.00021 2.04357 A9 2.04437 0.00003 0.00000 -0.00057 -0.00057 2.04380 A10 1.80546 -0.00008 0.00000 0.00067 0.00067 1.80612 A11 2.08964 0.00008 0.00000 -0.00036 -0.00036 2.08928 A12 2.07733 -0.00001 0.00000 -0.00075 -0.00075 2.07658 A13 1.78050 -0.00009 0.00000 -0.00007 -0.00007 1.78043 A14 1.57488 0.00009 0.00000 0.00329 0.00329 1.57818 A15 1.99791 -0.00002 0.00000 -0.00083 -0.00083 1.99708 A16 1.80514 -0.00007 0.00000 0.00058 0.00058 1.80572 A17 1.57510 0.00008 0.00000 0.00324 0.00324 1.57834 A18 1.78069 -0.00010 0.00000 0.00003 0.00003 1.78072 A19 2.07752 -0.00001 0.00000 -0.00070 -0.00070 2.07682 A20 2.08952 0.00007 0.00000 -0.00041 -0.00041 2.08910 A21 1.99782 -0.00001 0.00000 -0.00081 -0.00082 1.99701 A22 2.13689 -0.00011 0.00000 -0.00015 -0.00016 2.13674 A23 2.04398 0.00006 0.00000 -0.00040 -0.00040 2.04359 A24 2.04375 0.00007 0.00000 -0.00013 -0.00013 2.04362 A25 1.80682 -0.00004 0.00000 -0.00068 -0.00068 1.80614 A26 1.57800 0.00008 0.00000 -0.00009 -0.00009 1.57791 A27 1.77921 -0.00006 0.00000 0.00076 0.00076 1.77997 A28 2.07670 0.00000 0.00000 -0.00015 -0.00015 2.07655 A29 2.08898 0.00004 0.00000 0.00045 0.00045 2.08943 A30 1.99763 -0.00003 0.00000 -0.00031 -0.00031 1.99731 D1 1.11962 0.00019 0.00000 -0.00057 -0.00057 1.11905 D2 -1.65062 0.00012 0.00000 0.00196 0.00196 -1.64866 D3 3.08269 0.00009 0.00000 0.00037 0.00037 3.08306 D4 0.31245 0.00003 0.00000 0.00290 0.00290 0.31536 D5 -0.59297 0.00010 0.00000 -0.00011 -0.00011 -0.59309 D6 2.91997 0.00003 0.00000 0.00242 0.00242 2.92239 D7 0.00013 0.00002 0.00000 0.00037 0.00037 0.00050 D8 -2.09445 0.00000 0.00000 0.00065 0.00065 -2.09379 D9 2.17933 0.00002 0.00000 0.00091 0.00091 2.18025 D10 -2.17909 0.00000 0.00000 -0.00026 -0.00026 -2.17935 D11 2.00952 -0.00001 0.00000 0.00002 0.00002 2.00954 D12 0.00012 0.00000 0.00000 0.00028 0.00028 0.00040 D13 2.09480 0.00001 0.00000 0.00001 0.00001 2.09482 D14 0.00023 0.00000 0.00000 0.00029 0.00029 0.00052 D15 -2.00918 0.00001 0.00000 0.00055 0.00055 -2.00862 D16 -1.11925 -0.00015 0.00000 -0.00022 -0.00022 -1.11946 D17 -3.08308 -0.00001 0.00000 -0.00042 -0.00042 -3.08350 D18 0.58943 -0.00011 0.00000 0.00385 0.00385 0.59328 D19 1.65087 -0.00008 0.00000 -0.00267 -0.00267 1.64820 D20 -0.31296 0.00006 0.00000 -0.00288 -0.00288 -0.31584 D21 -2.92364 -0.00003 0.00000 0.00139 0.00139 -2.92225 D22 0.00044 0.00000 0.00000 0.00006 0.00006 0.00050 D23 2.09482 0.00000 0.00000 0.00032 0.00033 2.09514 D24 -2.17929 -0.00001 0.00000 0.00026 0.00026 -2.17903 D25 2.18036 0.00001 0.00000 -0.00009 -0.00009 2.18027 D26 -2.00844 0.00001 0.00000 0.00017 0.00017 -2.00827 D27 0.00063 0.00000 0.00000 0.00011 0.00011 0.00074 D28 -2.09373 0.00000 0.00000 -0.00017 -0.00017 -2.09390 D29 0.00065 0.00000 0.00000 0.00009 0.00009 0.00074 D30 2.00972 -0.00001 0.00000 0.00003 0.00003 2.00975 D31 1.11883 0.00016 0.00000 0.00042 0.00041 1.11925 D32 -1.65101 0.00008 0.00000 0.00252 0.00252 -1.64849 D33 -0.58997 0.00011 0.00000 -0.00356 -0.00355 -0.59352 D34 2.92337 0.00004 0.00000 -0.00145 -0.00145 2.92193 D35 3.08261 0.00001 0.00000 0.00066 0.00066 3.08327 D36 0.31276 -0.00006 0.00000 0.00277 0.00277 0.31553 D37 -1.11993 -0.00017 0.00000 0.00000 0.00000 -1.11993 D38 0.59305 -0.00010 0.00000 -0.00056 -0.00056 0.59249 D39 -3.08280 -0.00009 0.00000 -0.00068 -0.00068 -3.08347 D40 1.64996 -0.00010 0.00000 -0.00216 -0.00216 1.64780 D41 -2.92024 -0.00003 0.00000 -0.00272 -0.00272 -2.92296 D42 -0.31290 -0.00001 0.00000 -0.00284 -0.00284 -0.31574 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.006014 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-3.619598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762848 -2.592946 0.267816 2 6 0 -1.458248 -1.441653 -0.095283 3 6 0 -0.838346 -0.359129 -0.715423 4 6 0 0.589215 0.361110 0.810999 5 6 0 0.388924 -0.510429 1.879160 6 6 0 0.664926 -1.873266 1.793201 7 1 0 -1.278645 -3.388986 0.798656 8 1 0 -2.400038 -1.246813 0.419974 9 1 0 -0.308804 -0.192770 2.655482 10 1 0 1.498917 -2.203913 1.179772 11 1 0 0.441298 -2.522496 2.635815 12 1 0 0.061363 -2.929017 -0.355794 13 1 0 -1.411561 0.539007 -0.930710 14 1 0 -0.019278 -0.545597 -1.405073 15 1 0 1.418683 0.180676 0.132256 16 1 0 0.307877 1.406507 0.908888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393160 0.000000 3 C 2.441802 1.393094 0.000000 4 C 3.293868 2.874614 2.210574 0.000000 5 C 2.874001 2.859658 2.874185 1.393078 0.000000 6 C 2.209814 2.874113 3.293271 2.441903 1.393159 7 H 1.086977 2.150230 3.415602 4.189544 3.497766 8 H 2.124998 1.091064 2.125086 3.416716 3.232614 9 H 3.415838 3.232281 3.416297 2.124933 1.091058 10 H 2.469532 3.309324 3.529559 2.746433 2.142222 11 H 2.657508 3.497912 4.189086 3.415702 2.150275 12 H 1.086810 2.142272 2.746476 3.530576 3.309363 13 H 3.415614 2.150148 1.087002 2.658628 3.498347 14 H 2.746468 2.142219 1.086858 2.470497 3.309690 15 H 3.531349 3.310658 2.470653 1.086860 2.142359 16 H 4.189635 3.498510 2.658887 1.087008 2.150032 6 7 8 9 10 6 C 0.000000 7 H 2.657818 0.000000 8 H 3.416460 2.447412 0.000000 9 H 2.125029 3.821543 3.237555 0.000000 10 H 1.086813 3.043764 4.085973 3.080628 0.000000 11 H 1.086972 2.661608 3.822369 2.447584 1.827598 12 H 2.469226 1.827553 3.080603 4.085567 2.224927 13 H 4.189338 4.293892 2.447568 3.822610 4.522015 14 H 3.529844 3.811468 3.080668 4.086125 3.425835 15 H 2.746919 4.523511 4.086946 3.080639 2.605761 16 H 3.415612 5.052322 3.822557 2.447155 3.811441 11 12 13 14 15 11 H 0.000000 12 H 3.042915 0.000000 13 H 5.052325 3.811459 0.000000 14 H 4.522061 2.605413 1.827522 0.000000 15 H 3.811854 3.427929 3.044434 2.226788 0.000000 16 H 4.293849 4.522936 2.663296 3.045021 1.827487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106015 1.220051 0.176408 2 6 0 -1.429940 -0.001248 -0.410446 3 6 0 -1.104079 -1.221750 0.176837 4 6 0 1.106494 -1.220107 0.176318 5 6 0 1.429718 0.001274 -0.410556 6 6 0 1.103798 1.221795 0.176808 7 1 0 -1.332733 2.145821 -0.346151 8 1 0 -1.619116 -0.001473 -1.484985 9 1 0 1.618437 0.001660 -1.485169 10 1 0 1.111264 1.303251 1.260538 11 1 0 1.328874 2.148193 -0.345337 12 1 0 -1.113662 1.302056 1.260092 13 1 0 -1.329719 -2.148070 -0.345266 14 1 0 -1.111784 -1.303357 1.260599 15 1 0 1.115004 -1.302507 1.260016 16 1 0 1.333575 -2.145654 -0.346545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4393101 3.5597379 2.2756610 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0322137266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543090025 A.U. after 9 cycles Convg = 0.8452D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221432 0.000074927 -0.000054040 2 6 -0.000173603 0.000077965 0.000207659 3 6 0.000164072 -0.000082294 -0.000069320 4 6 0.000107991 -0.000108634 -0.000125284 5 6 -0.000226168 0.000031829 0.000153744 6 6 0.000036578 0.000007896 -0.000230361 7 1 0.000017586 0.000016317 0.000015014 8 1 -0.000039143 0.000040350 0.000064156 9 1 -0.000081025 0.000007248 0.000031592 10 1 0.000016365 0.000014297 0.000001349 11 1 -0.000014681 0.000002170 -0.000018907 12 1 -0.000004259 0.000009018 -0.000024290 13 1 0.000035784 0.000003087 0.000046793 14 1 0.000018294 -0.000008851 0.000048341 15 1 -0.000039305 -0.000049553 -0.000007298 16 1 -0.000039916 -0.000035770 -0.000039149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230361 RMS 0.000088618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000297076 RMS 0.000071273 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04110 0.00570 0.00580 0.01401 0.01788 Eigenvalues --- 0.01993 0.03984 0.04252 0.04795 0.05200 Eigenvalues --- 0.05836 0.06339 0.06380 0.06443 0.06584 Eigenvalues --- 0.07412 0.07784 0.08094 0.08318 0.08771 Eigenvalues --- 0.08833 0.09797 0.11756 0.14982 0.15019 Eigenvalues --- 0.15895 0.19273 0.23161 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34452 0.34598 0.35007 0.38793 0.40227 Eigenvalues --- 0.41124 0.443581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D17 D36 1 0.62048 -0.58120 0.12213 0.11817 -0.11802 D35 A10 A1 A25 A16 1 -0.11454 -0.11100 0.11049 0.10773 -0.10376 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05132 0.10118 0.00001 -0.04110 2 R2 -0.63333 -0.58120 -0.00013 0.00570 3 R3 0.00418 0.00160 0.00006 0.00580 4 R4 0.00319 0.00180 0.00001 0.01401 5 R5 -0.04541 -0.09993 -0.00009 0.01788 6 R6 0.00006 0.00483 0.00001 0.01993 7 R7 0.55008 0.62048 -0.00001 0.03984 8 R8 -0.00331 -0.00208 -0.00005 0.04252 9 R9 -0.00231 -0.00298 0.00000 0.04795 10 R10 -0.04746 -0.09681 0.00000 0.05200 11 R11 -0.00231 -0.00229 -0.00005 0.05836 12 R12 -0.00331 -0.00218 0.00004 0.06339 13 R13 0.04869 0.10192 0.00004 0.06380 14 R14 0.00006 0.00683 0.00001 0.06443 15 R15 0.00319 0.00274 0.00000 0.06584 16 R16 0.00418 0.00154 0.00014 0.07412 17 A1 0.09949 0.11049 0.00001 0.07784 18 A2 -0.03425 -0.03218 -0.00002 0.08094 19 A3 -0.01782 -0.03412 0.00000 0.08318 20 A4 0.01853 -0.01886 0.00002 0.08771 21 A5 0.02272 0.07990 -0.00011 0.08833 22 A6 -0.02169 -0.02253 0.00004 0.09797 23 A7 0.00566 -0.00414 -0.00019 0.11756 24 A8 -0.00603 0.00392 0.00001 0.14982 25 A9 0.00494 0.00123 -0.00003 0.15019 26 A10 -0.14124 -0.11100 0.00002 0.15895 27 A11 0.04671 0.04398 -0.00005 0.19273 28 A12 0.01169 0.02812 -0.00055 0.23161 29 A13 -0.02989 -0.00608 -0.00002 0.34435 30 A14 0.02338 -0.04243 0.00001 0.34436 31 A15 0.02054 0.01057 0.00000 0.34436 32 A16 -0.11514 -0.10376 0.00000 0.34437 33 A17 0.01460 -0.04438 0.00002 0.34440 34 A18 -0.03777 -0.00758 0.00000 0.34441 35 A19 0.01095 0.02983 0.00000 0.34441 36 A20 0.04342 0.04095 -0.00002 0.34452 37 A21 0.01892 0.00989 0.00000 0.34598 38 A22 -0.00009 -0.00806 0.00017 0.35007 39 A23 0.00772 0.00735 0.00001 0.38793 40 A24 -0.00356 0.00168 -0.00003 0.40227 41 A25 0.08882 0.10773 0.00002 0.41124 42 A26 0.01796 0.07707 -0.00001 0.44358 43 A27 0.03320 -0.01059 0.000001000.00000 44 A28 -0.01555 -0.03003 0.000001000.00000 45 A29 -0.03720 -0.03733 0.000001000.00000 46 A30 -0.02023 -0.02250 0.000001000.00000 47 D1 0.09546 0.05758 0.000001000.00000 48 D2 0.08068 0.05416 0.000001000.00000 49 D3 0.17305 0.09722 0.000001000.00000 50 D4 0.15828 0.09380 0.000001000.00000 51 D5 0.01514 -0.09192 0.000001000.00000 52 D6 0.00037 -0.09534 0.000001000.00000 53 D7 0.00335 0.00021 0.000001000.00000 54 D8 0.00144 -0.00605 0.000001000.00000 55 D9 0.01440 -0.00011 0.000001000.00000 56 D10 -0.00913 -0.00279 0.000001000.00000 57 D11 -0.01104 -0.00904 0.000001000.00000 58 D12 0.00192 -0.00310 0.000001000.00000 59 D13 0.00578 0.00338 0.000001000.00000 60 D14 0.00387 -0.00288 0.000001000.00000 61 D15 0.01682 0.00306 0.000001000.00000 62 D16 0.01928 0.05277 0.000001000.00000 63 D17 0.13487 0.11817 0.000001000.00000 64 D18 -0.03305 -0.05448 0.000001000.00000 65 D19 0.03186 0.05673 0.000001000.00000 66 D20 0.14744 0.12213 0.000001000.00000 67 D21 -0.02048 -0.05052 0.000001000.00000 68 D22 0.00128 -0.00264 0.000001000.00000 69 D23 -0.00017 0.00063 0.000001000.00000 70 D24 0.01869 -0.00063 0.000001000.00000 71 D25 -0.02014 -0.00370 0.000001000.00000 72 D26 -0.02159 -0.00043 0.000001000.00000 73 D27 -0.00274 -0.00169 0.000001000.00000 74 D28 0.00332 -0.00361 0.000001000.00000 75 D29 0.00187 -0.00034 0.000001000.00000 76 D30 0.02072 -0.00159 0.000001000.00000 77 D31 -0.02107 -0.05097 0.000001000.00000 78 D32 -0.03275 -0.05445 0.000001000.00000 79 D33 0.02646 0.05379 0.000001000.00000 80 D34 0.01479 0.05031 0.000001000.00000 81 D35 -0.12941 -0.11454 0.000001000.00000 82 D36 -0.14109 -0.11802 0.000001000.00000 83 D37 -0.08408 -0.05278 0.000001000.00000 84 D38 -0.01503 0.09303 0.000001000.00000 85 D39 -0.17094 -0.09825 0.000001000.00000 86 D40 -0.07014 -0.04816 0.000001000.00000 87 D41 -0.00109 0.09765 0.000001000.00000 88 D42 -0.15700 -0.09363 0.000001000.00000 RFO step: Lambda0=3.025122979D-09 Lambda=-6.37796140D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253680 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 -0.00002 0.00000 -0.00010 -0.00010 2.63260 R2 4.17594 -0.00017 0.00000 -0.01138 -0.01138 4.16456 R3 2.05409 -0.00001 0.00000 0.00000 0.00000 2.05409 R4 2.05377 0.00001 0.00000 0.00011 0.00011 2.05389 R5 2.63257 -0.00004 0.00000 0.00014 0.00014 2.63270 R6 2.06181 0.00007 0.00000 0.00028 0.00028 2.06209 R7 4.17738 -0.00019 0.00000 -0.01181 -0.01181 4.16557 R8 2.05414 -0.00003 0.00000 -0.00005 -0.00005 2.05409 R9 2.05386 -0.00002 0.00000 0.00009 0.00009 2.05396 R10 2.63254 -0.00002 0.00000 0.00018 0.00018 2.63272 R11 2.05387 -0.00002 0.00000 0.00007 0.00007 2.05394 R12 2.05415 -0.00003 0.00000 -0.00005 -0.00005 2.05410 R13 2.63269 -0.00004 0.00000 -0.00022 -0.00022 2.63247 R14 2.06180 0.00008 0.00000 0.00028 0.00028 2.06209 R15 2.05378 0.00001 0.00000 0.00010 0.00010 2.05388 R16 2.05408 -0.00001 0.00000 0.00000 0.00000 2.05408 A1 1.80624 0.00004 0.00000 0.00166 0.00167 1.80791 A2 2.08935 0.00001 0.00000 -0.00063 -0.00063 2.08872 A3 2.07663 -0.00002 0.00000 -0.00100 -0.00100 2.07563 A4 1.78032 -0.00008 0.00000 0.00111 0.00111 1.78143 A5 1.57759 0.00005 0.00000 0.00182 0.00182 1.57941 A6 1.99723 0.00001 0.00000 -0.00075 -0.00076 1.99648 A7 2.13656 -0.00029 0.00000 -0.00329 -0.00329 2.13327 A8 2.04357 0.00016 0.00000 0.00097 0.00096 2.04453 A9 2.04380 0.00013 0.00000 0.00037 0.00036 2.04416 A10 1.80612 0.00002 0.00000 0.00143 0.00144 1.80756 A11 2.08928 0.00002 0.00000 -0.00075 -0.00075 2.08853 A12 2.07658 -0.00001 0.00000 -0.00088 -0.00089 2.07569 A13 1.78043 -0.00009 0.00000 -0.00083 -0.00083 1.77960 A14 1.57818 0.00002 0.00000 0.00376 0.00376 1.58194 A15 1.99708 0.00001 0.00000 -0.00056 -0.00056 1.99652 A16 1.80572 0.00005 0.00000 0.00182 0.00182 1.80755 A17 1.57834 0.00001 0.00000 0.00354 0.00354 1.58188 A18 1.78072 -0.00010 0.00000 -0.00086 -0.00086 1.77986 A19 2.07682 -0.00002 0.00000 -0.00105 -0.00106 2.07576 A20 2.08910 0.00002 0.00000 -0.00073 -0.00073 2.08837 A21 1.99701 0.00002 0.00000 -0.00049 -0.00050 1.99651 A22 2.13674 -0.00030 0.00000 -0.00352 -0.00353 2.13321 A23 2.04359 0.00015 0.00000 0.00068 0.00068 2.04426 A24 2.04362 0.00015 0.00000 0.00095 0.00094 2.04457 A25 1.80614 0.00003 0.00000 0.00148 0.00148 1.80762 A26 1.57791 0.00004 0.00000 0.00173 0.00173 1.57964 A27 1.77997 -0.00006 0.00000 0.00121 0.00121 1.78118 A28 2.07655 -0.00001 0.00000 -0.00102 -0.00102 2.07552 A29 2.08943 0.00000 0.00000 -0.00053 -0.00053 2.08890 A30 1.99731 0.00000 0.00000 -0.00074 -0.00074 1.99657 D1 1.11905 0.00010 0.00000 -0.00160 -0.00160 1.11744 D2 -1.64866 0.00007 0.00000 0.00418 0.00418 -1.64448 D3 3.08306 0.00003 0.00000 0.00067 0.00067 3.08374 D4 0.31536 0.00000 0.00000 0.00646 0.00646 0.32181 D5 -0.59309 0.00003 0.00000 -0.00443 -0.00443 -0.59752 D6 2.92239 -0.00001 0.00000 0.00135 0.00135 2.92374 D7 0.00050 0.00001 0.00000 0.00039 0.00039 0.00090 D8 -2.09379 0.00000 0.00000 0.00075 0.00075 -2.09305 D9 2.18025 -0.00001 0.00000 0.00097 0.00097 2.18122 D10 -2.17935 0.00001 0.00000 -0.00011 -0.00011 -2.17946 D11 2.00954 0.00001 0.00000 0.00024 0.00024 2.00978 D12 0.00040 0.00000 0.00000 0.00046 0.00046 0.00086 D13 2.09482 0.00000 0.00000 0.00011 0.00011 2.09493 D14 0.00052 0.00000 0.00000 0.00047 0.00047 0.00098 D15 -2.00862 -0.00001 0.00000 0.00069 0.00069 -2.00794 D16 -1.11946 -0.00010 0.00000 0.00145 0.00145 -1.11801 D17 -3.08350 -0.00001 0.00000 0.00184 0.00184 -3.08166 D18 0.59328 -0.00007 0.00000 0.00649 0.00648 0.59976 D19 1.64820 -0.00006 0.00000 -0.00421 -0.00421 1.64399 D20 -0.31584 0.00002 0.00000 -0.00383 -0.00382 -0.31966 D21 -2.92225 -0.00003 0.00000 0.00082 0.00082 -2.92142 D22 0.00050 0.00000 0.00000 0.00012 0.00012 0.00062 D23 2.09514 0.00000 0.00000 0.00029 0.00030 2.09544 D24 -2.17903 0.00000 0.00000 0.00054 0.00054 -2.17849 D25 2.18027 -0.00001 0.00000 -0.00046 -0.00047 2.17980 D26 -2.00827 -0.00001 0.00000 -0.00030 -0.00030 -2.00857 D27 0.00074 0.00000 0.00000 -0.00005 -0.00005 0.00069 D28 -2.09390 0.00000 0.00000 -0.00023 -0.00023 -2.09413 D29 0.00074 0.00000 0.00000 -0.00006 -0.00006 0.00068 D30 2.00975 0.00001 0.00000 0.00018 0.00018 2.00993 D31 1.11925 0.00009 0.00000 -0.00145 -0.00145 1.11780 D32 -1.64849 0.00007 0.00000 0.00403 0.00403 -1.64446 D33 -0.59352 0.00006 0.00000 -0.00640 -0.00640 -0.59992 D34 2.92193 0.00003 0.00000 -0.00092 -0.00092 2.92101 D35 3.08327 0.00001 0.00000 -0.00158 -0.00158 3.08169 D36 0.31553 -0.00002 0.00000 0.00390 0.00390 0.31943 D37 -1.11993 -0.00009 0.00000 0.00135 0.00135 -1.11858 D38 0.59249 -0.00002 0.00000 0.00396 0.00396 0.59644 D39 -3.08347 -0.00003 0.00000 -0.00097 -0.00097 -3.08444 D40 1.64780 -0.00006 0.00000 -0.00419 -0.00419 1.64362 D41 -2.92296 0.00001 0.00000 -0.00158 -0.00158 -2.92454 D42 -0.31574 0.00000 0.00000 -0.00650 -0.00650 -0.32224 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007413 0.001800 NO RMS Displacement 0.002536 0.001200 NO Predicted change in Energy=-3.181625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761054 -2.590928 0.269666 2 6 0 -1.458433 -1.441101 -0.094083 3 6 0 -0.836023 -0.359294 -0.713124 4 6 0 0.587264 0.358826 0.809246 5 6 0 0.387419 -0.510599 1.879337 6 6 0 0.662981 -1.873239 1.790767 7 1 0 -1.276554 -3.388084 0.799121 8 1 0 -2.398794 -1.244567 0.423448 9 1 0 -0.312727 -0.193567 2.653948 10 1 0 1.498199 -2.201794 1.177791 11 1 0 0.441616 -2.523095 2.633497 12 1 0 0.061883 -2.926621 -0.355932 13 1 0 -1.408182 0.539483 -0.928415 14 1 0 -0.019386 -0.548045 -1.405109 15 1 0 1.419426 0.178635 0.133682 16 1 0 0.305799 1.404276 0.905897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393109 0.000000 3 C 2.439608 1.393166 0.000000 4 C 3.287881 2.870647 2.204326 0.000000 5 C 2.870157 2.857865 2.870638 1.393174 0.000000 6 C 2.203792 2.870505 3.287630 2.439515 1.393042 7 H 1.086978 2.149800 3.413872 4.184885 3.495082 8 H 2.125683 1.091212 2.125502 3.411195 3.228205 9 H 3.410739 3.228105 3.411522 2.125571 1.091208 10 H 2.465834 3.307263 3.524054 2.742700 2.141527 11 H 2.653057 3.495796 4.185005 3.413880 2.149846 12 H 1.086870 2.141657 2.743171 3.525313 3.307501 13 H 3.413744 2.149732 1.086976 2.652152 3.494328 14 H 2.743777 2.141773 1.086907 2.468564 3.309756 15 H 3.527529 3.310210 2.468501 1.086898 2.141820 16 H 4.183852 3.494086 2.652389 1.086981 2.149649 6 7 8 9 10 6 C 0.000000 7 H 2.653283 0.000000 8 H 3.411635 2.448514 0.000000 9 H 2.125649 3.817628 3.229769 0.000000 10 H 1.086866 3.041369 4.083120 3.080822 0.000000 11 H 1.086972 2.658053 3.819277 2.448704 1.827206 12 H 2.465613 1.827159 3.080855 4.082805 2.222765 13 H 4.183885 4.292726 2.447791 3.817161 4.516387 14 H 3.526385 3.808533 3.080641 4.085052 3.421889 15 H 2.743780 4.520243 4.085128 3.080686 2.600540 16 H 3.413602 5.047965 3.816274 2.447725 3.807818 11 12 13 14 15 11 H 0.000000 12 H 3.040348 0.000000 13 H 5.048600 3.808242 0.000000 14 H 4.519257 2.600962 1.827214 0.000000 15 H 3.808482 3.424217 3.041978 2.228480 0.000000 16 H 4.292702 4.517563 2.655240 3.042705 1.827204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101995 1.219779 0.176436 2 6 0 -1.429026 -0.000205 -0.411309 3 6 0 -1.101985 -1.219829 0.177311 4 6 0 1.102341 -1.219700 0.176593 5 6 0 1.428839 0.000341 -0.411484 6 6 0 1.101797 1.219815 0.177153 7 1 0 -1.329106 2.146239 -0.344730 8 1 0 -1.615099 -0.000782 -1.486539 9 1 0 1.614670 0.000486 -1.486752 10 1 0 1.111054 1.299480 1.261056 11 1 0 1.328947 2.146775 -0.343093 12 1 0 -1.111711 1.300512 1.260260 13 1 0 -1.327416 -2.146486 -0.344229 14 1 0 -1.113737 -1.300449 1.261160 15 1 0 1.114743 -1.301058 1.260371 16 1 0 1.327824 -2.145926 -0.345702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446833 3.5701000 2.2819663 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2032122223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543090900 A.U. after 8 cycles Convg = 0.5758D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023143 -0.000324311 -0.000105828 2 6 -0.000021564 0.000163949 0.000301022 3 6 -0.000023010 0.000180014 -0.000222678 4 6 0.000104647 0.000263020 -0.000057745 5 6 -0.000311549 0.000036257 -0.000033370 6 6 0.000198409 -0.000227512 0.000150044 7 1 0.000045246 -0.000023332 0.000089050 8 1 0.000010645 -0.000053310 -0.000054021 9 1 0.000074125 -0.000018111 0.000011462 10 1 0.000024016 0.000018337 0.000024839 11 1 -0.000066224 -0.000076324 -0.000025388 12 1 -0.000023270 0.000005495 -0.000024784 13 1 0.000020133 0.000051355 -0.000026926 14 1 0.000067697 0.000020768 0.000093541 15 1 -0.000078517 -0.000059843 -0.000065108 16 1 0.000002358 0.000043548 -0.000054108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324311 RMS 0.000119570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304118 RMS 0.000073862 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03953 0.00583 0.00860 0.01403 0.01967 Eigenvalues --- 0.02002 0.04004 0.04319 0.04751 0.05206 Eigenvalues --- 0.05668 0.06232 0.06350 0.06452 0.06599 Eigenvalues --- 0.06929 0.07786 0.08072 0.08317 0.08595 Eigenvalues --- 0.08767 0.09792 0.11076 0.14948 0.14977 Eigenvalues --- 0.15917 0.19247 0.21819 0.34431 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34452 0.34598 0.34935 0.38783 0.40196 Eigenvalues --- 0.41110 0.441921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D20 D36 A10 1 0.62809 -0.56156 0.13364 -0.12835 -0.11330 D41 D17 D35 A1 D6 1 0.11008 0.11008 -0.10831 0.10637 -0.10545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05134 0.09912 -0.00004 -0.03953 2 R2 -0.63268 -0.56156 0.00000 0.00583 3 R3 0.00418 0.00106 0.00009 0.00860 4 R4 0.00319 0.00207 0.00000 0.01403 5 R5 -0.04541 -0.10167 0.00008 0.01967 6 R6 0.00005 0.00589 -0.00003 0.02002 7 R7 0.55060 0.62809 -0.00003 0.04004 8 R8 -0.00330 -0.00329 0.00008 0.04319 9 R9 -0.00231 -0.00422 -0.00006 0.04751 10 R10 -0.04747 -0.09826 -0.00001 0.05206 11 R11 -0.00231 -0.00357 0.00012 0.05668 12 R12 -0.00330 -0.00354 0.00004 0.06232 13 R13 0.04872 0.09958 0.00000 0.06350 14 R14 0.00005 0.00794 0.00001 0.06452 15 R15 0.00319 0.00307 0.00000 0.06599 16 R16 0.00418 0.00101 -0.00009 0.06929 17 A1 0.09929 0.10637 0.00000 0.07786 18 A2 -0.03446 -0.03170 -0.00004 0.08072 19 A3 -0.01810 -0.03344 -0.00001 0.08317 20 A4 0.01847 -0.02837 -0.00008 0.08595 21 A5 0.02293 0.08576 0.00000 0.08767 22 A6 -0.02186 -0.02014 -0.00002 0.09792 23 A7 0.00583 -0.01562 -0.00020 0.11076 24 A8 -0.00602 0.01230 0.00000 0.14948 25 A9 0.00495 0.01025 0.00000 0.14977 26 A10 -0.14142 -0.11330 0.00000 0.15917 27 A11 0.04685 0.04944 -0.00002 0.19247 28 A12 0.01217 0.02854 0.00016 0.21819 29 A13 -0.02982 -0.01106 -0.00001 0.34431 30 A14 0.02318 -0.05424 0.00000 0.34436 31 A15 0.02075 0.01497 0.00000 0.34436 32 A16 -0.11535 -0.10449 0.00000 0.34437 33 A17 0.01442 -0.05659 -0.00002 0.34441 34 A18 -0.03768 -0.01395 0.00000 0.34441 35 A19 0.01137 0.03007 -0.00002 0.34442 36 A20 0.04359 0.04635 0.00006 0.34452 37 A21 0.01914 0.01459 0.00000 0.34598 38 A22 0.00007 -0.01893 -0.00008 0.34935 39 A23 0.00772 0.01588 0.00005 0.38783 40 A24 -0.00355 0.00901 -0.00001 0.40196 41 A25 0.08863 0.10415 -0.00004 0.41110 42 A26 0.01817 0.08269 0.00058 0.44192 43 A27 0.03312 -0.01958 0.000001000.00000 44 A28 -0.01578 -0.02874 0.000001000.00000 45 A29 -0.03743 -0.03759 0.000001000.00000 46 A30 -0.02040 -0.02036 0.000001000.00000 47 D1 0.09586 0.07183 0.000001000.00000 48 D2 0.08078 0.04869 0.000001000.00000 49 D3 0.17314 0.09681 0.000001000.00000 50 D4 0.15805 0.07367 0.000001000.00000 51 D5 0.01558 -0.08231 0.000001000.00000 52 D6 0.00049 -0.10545 0.000001000.00000 53 D7 0.00333 -0.00247 0.000001000.00000 54 D8 0.00134 -0.01162 0.000001000.00000 55 D9 0.01432 -0.00838 0.000001000.00000 56 D10 -0.00909 -0.00022 0.000001000.00000 57 D11 -0.01108 -0.00937 0.000001000.00000 58 D12 0.00190 -0.00613 0.000001000.00000 59 D13 0.00586 0.00301 0.000001000.00000 60 D14 0.00386 -0.00614 0.000001000.00000 61 D15 0.01685 -0.00290 0.000001000.00000 62 D16 0.01925 0.03961 0.000001000.00000 63 D17 0.13467 0.11008 0.000001000.00000 64 D18 -0.03330 -0.08289 0.000001000.00000 65 D19 0.03209 0.06317 0.000001000.00000 66 D20 0.14751 0.13364 0.000001000.00000 67 D21 -0.02046 -0.05933 0.000001000.00000 68 D22 0.00125 -0.00335 0.000001000.00000 69 D23 -0.00038 -0.00412 0.000001000.00000 70 D24 0.01855 -0.00423 0.000001000.00000 71 D25 -0.02003 -0.00148 0.000001000.00000 72 D26 -0.02166 -0.00225 0.000001000.00000 73 D27 -0.00273 -0.00236 0.000001000.00000 74 D28 0.00352 -0.00030 0.000001000.00000 75 D29 0.00189 -0.00107 0.000001000.00000 76 D30 0.02082 -0.00118 0.000001000.00000 77 D31 -0.02103 -0.03901 0.000001000.00000 78 D32 -0.03296 -0.05906 0.000001000.00000 79 D33 0.02671 0.08054 0.000001000.00000 80 D34 0.01478 0.06050 0.000001000.00000 81 D35 -0.12922 -0.10831 0.000001000.00000 82 D36 -0.14115 -0.12835 0.000001000.00000 83 D37 -0.08448 -0.06205 0.000001000.00000 84 D38 -0.01543 0.08863 0.000001000.00000 85 D39 -0.17101 -0.09352 0.000001000.00000 86 D40 -0.07024 -0.04060 0.000001000.00000 87 D41 -0.00120 0.11008 0.000001000.00000 88 D42 -0.15677 -0.07207 0.000001000.00000 RFO step: Lambda0=3.168286667D-08 Lambda=-3.42110136D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078032 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00027 0.00000 0.00027 0.00027 2.63287 R2 4.16456 0.00001 0.00000 0.00431 0.00431 4.16887 R3 2.05409 0.00004 0.00000 0.00004 0.00004 2.05413 R4 2.05389 -0.00001 0.00000 -0.00005 -0.00005 2.05384 R5 2.63270 0.00027 0.00000 0.00019 0.00019 2.63289 R6 2.06209 -0.00004 0.00000 -0.00020 -0.00020 2.06189 R7 4.16557 -0.00009 0.00000 0.00382 0.00382 4.16939 R8 2.05409 0.00004 0.00000 0.00004 0.00004 2.05413 R9 2.05396 -0.00001 0.00000 -0.00010 -0.00010 2.05386 R10 2.63272 0.00027 0.00000 0.00017 0.00017 2.63289 R11 2.05394 -0.00001 0.00000 -0.00009 -0.00009 2.05385 R12 2.05410 0.00004 0.00000 0.00004 0.00004 2.05413 R13 2.63247 0.00030 0.00000 0.00037 0.00037 2.63284 R14 2.06209 -0.00004 0.00000 -0.00021 -0.00021 2.06188 R15 2.05388 0.00000 0.00000 -0.00004 -0.00004 2.05384 R16 2.05408 0.00004 0.00000 0.00004 0.00004 2.05412 A1 1.80791 -0.00006 0.00000 -0.00117 -0.00117 1.80674 A2 2.08872 0.00006 0.00000 0.00056 0.00056 2.08927 A3 2.07563 -0.00002 0.00000 0.00023 0.00023 2.07586 A4 1.78143 -0.00004 0.00000 -0.00083 -0.00083 1.78060 A5 1.57941 0.00005 0.00000 -0.00019 -0.00019 1.57922 A6 1.99648 -0.00001 0.00000 0.00036 0.00036 1.99684 A7 2.13327 0.00011 0.00000 0.00126 0.00125 2.13453 A8 2.04453 -0.00005 0.00000 -0.00028 -0.00028 2.04425 A9 2.04416 -0.00003 0.00000 0.00005 0.00005 2.04421 A10 1.80756 -0.00004 0.00000 -0.00094 -0.00093 1.80663 A11 2.08853 0.00005 0.00000 0.00075 0.00075 2.08928 A12 2.07569 0.00000 0.00000 0.00035 0.00035 2.07604 A13 1.77960 -0.00002 0.00000 -0.00030 -0.00030 1.77930 A14 1.58194 -0.00004 0.00000 -0.00193 -0.00193 1.58001 A15 1.99652 -0.00001 0.00000 0.00050 0.00050 1.99702 A16 1.80755 -0.00004 0.00000 -0.00105 -0.00105 1.80650 A17 1.58188 -0.00004 0.00000 -0.00192 -0.00192 1.57996 A18 1.77986 -0.00002 0.00000 -0.00036 -0.00036 1.77950 A19 2.07576 0.00000 0.00000 0.00030 0.00029 2.07606 A20 2.08837 0.00005 0.00000 0.00088 0.00088 2.08925 A21 1.99651 -0.00001 0.00000 0.00050 0.00050 1.99701 A22 2.13321 0.00011 0.00000 0.00125 0.00125 2.13446 A23 2.04426 -0.00004 0.00000 -0.00003 -0.00003 2.04423 A24 2.04457 -0.00005 0.00000 -0.00021 -0.00021 2.04436 A25 1.80762 -0.00006 0.00000 -0.00102 -0.00102 1.80660 A26 1.57964 0.00005 0.00000 -0.00013 -0.00013 1.57951 A27 1.78118 -0.00005 0.00000 -0.00084 -0.00084 1.78034 A28 2.07552 -0.00002 0.00000 0.00010 0.00010 2.07562 A29 2.08890 0.00006 0.00000 0.00063 0.00062 2.08952 A30 1.99657 -0.00001 0.00000 0.00032 0.00032 1.99689 D1 1.11744 0.00005 0.00000 0.00150 0.00150 1.11895 D2 -1.64448 -0.00002 0.00000 -0.00154 -0.00154 -1.64602 D3 3.08374 -0.00003 0.00000 -0.00010 -0.00010 3.08363 D4 0.32181 -0.00009 0.00000 -0.00315 -0.00315 0.31866 D5 -0.59752 0.00003 0.00000 0.00235 0.00235 -0.59516 D6 2.92374 -0.00003 0.00000 -0.00069 -0.00069 2.92305 D7 0.00090 0.00000 0.00000 -0.00005 -0.00005 0.00085 D8 -2.09305 0.00001 0.00000 0.00004 0.00004 -2.09301 D9 2.18122 0.00002 0.00000 -0.00016 -0.00016 2.18106 D10 -2.17946 -0.00002 0.00000 0.00021 0.00021 -2.17925 D11 2.00978 0.00000 0.00000 0.00029 0.00029 2.01008 D12 0.00086 0.00000 0.00000 0.00009 0.00009 0.00095 D13 2.09493 -0.00002 0.00000 -0.00003 -0.00003 2.09490 D14 0.00098 0.00000 0.00000 0.00006 0.00006 0.00104 D15 -2.00794 0.00000 0.00000 -0.00015 -0.00015 -2.00808 D16 -1.11801 -0.00006 0.00000 -0.00159 -0.00159 -1.11960 D17 -3.08166 -0.00003 0.00000 -0.00092 -0.00092 -3.08258 D18 0.59976 -0.00012 0.00000 -0.00432 -0.00432 0.59544 D19 1.64399 0.00000 0.00000 0.00139 0.00139 1.64538 D20 -0.31966 0.00003 0.00000 0.00206 0.00206 -0.31760 D21 -2.92142 -0.00006 0.00000 -0.00134 -0.00134 -2.92276 D22 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 D23 2.09544 -0.00002 0.00000 -0.00041 -0.00041 2.09503 D24 -2.17849 -0.00003 0.00000 -0.00039 -0.00039 -2.17888 D25 2.17980 0.00003 0.00000 0.00029 0.00029 2.18010 D26 -2.00857 0.00001 0.00000 -0.00010 -0.00010 -2.00867 D27 0.00069 0.00000 0.00000 -0.00008 -0.00008 0.00060 D28 -2.09413 0.00001 0.00000 0.00031 0.00031 -2.09382 D29 0.00068 0.00000 0.00000 -0.00008 -0.00008 0.00060 D30 2.00993 -0.00002 0.00000 -0.00006 -0.00007 2.00987 D31 1.11780 0.00005 0.00000 0.00148 0.00148 1.11928 D32 -1.64446 -0.00001 0.00000 -0.00146 -0.00147 -1.64592 D33 -0.59992 0.00012 0.00000 0.00429 0.00429 -0.59563 D34 2.92101 0.00006 0.00000 0.00134 0.00134 2.92235 D35 3.08169 0.00002 0.00000 0.00072 0.00072 3.08241 D36 0.31943 -0.00004 0.00000 -0.00223 -0.00223 0.31720 D37 -1.11858 -0.00004 0.00000 -0.00146 -0.00146 -1.12004 D38 0.59644 -0.00002 0.00000 -0.00219 -0.00219 0.59425 D39 -3.08444 0.00003 0.00000 0.00002 0.00002 -3.08442 D40 1.64362 0.00002 0.00000 0.00152 0.00152 1.64514 D41 -2.92454 0.00004 0.00000 0.00079 0.00079 -2.92375 D42 -0.32224 0.00009 0.00000 0.00300 0.00300 -0.31924 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-1.694834D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 1.3335 1.5042 -DE/DX = 0.0003 ! ! R2 R(1,6) 2.2038 3.8198 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 1.5042 1.3335 -DE/DX = 0.0003 ! ! R6 R(2,8) 1.0912 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2043 1.5481 3.362 -DE/DX = -0.0001 ! ! R8 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 1.5042 1.3335 -DE/DX = 0.0003 ! ! R11 R(4,15) 1.0869 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.393 1.3335 1.5042 -DE/DX = 0.0003 ! ! R14 R(5,9) 1.0912 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5857 56.2246 100.0 -DE/DX = -0.0001 ! ! A2 A(2,1,7) 119.6747 121.8701 112.9112 -DE/DX = 0.0001 ! ! A3 A(2,1,12) 118.9249 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0684 106.92 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4935 107.3175 112.9151 -DE/DX = 0.0001 ! ! A6 A(7,1,12) 114.3897 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2275 125.2867 125.2867 -DE/DX = 0.0001 ! ! A8 A(1,2,8) 117.1427 118.9815 115.7271 -DE/DX = -0.0001 ! ! A9 A(3,2,8) 117.1218 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5656 112.672 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6638 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9282 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9634 108.1899 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.6384 109.6058 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.3923 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5647 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.6349 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9786 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9324 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6549 112.9112 121.8701 -DE/DX = 0.0001 ! ! A21 A(15,4,16) 114.3916 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2239 125.2867 125.2867 -DE/DX = 0.0001 ! ! A23 A(4,5,9) 117.1276 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1452 118.9815 115.7271 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 103.569 58.9251 100.0 -DE/DX = -0.0001 ! ! A26 A(1,6,10) 90.5067 110.0342 112.9151 -DE/DX = 0.0001 ! ! A27 A(1,6,11) 102.054 101.7994 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9187 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6851 121.8701 112.9112 -DE/DX = 0.0001 ! ! A30 A(10,6,11) 114.3951 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.0249 89.7667 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2218 -89.4131 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6851 179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.4385 0.3843 57.8168 -DE/DX = -0.0001 ! ! D5 D(12,1,2,3) -34.2351 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5182 -179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0513 -2.7715 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9227 -118.3907 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9744 117.4853 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8739 -120.19 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1521 124.1909 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0493 0.0669 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0305 114.148 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0564 -1.4711 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.0464 -125.5952 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.0575 -118.5281 -98.5416 -DE/DX = -0.0001 ! ! D17 D(1,2,3,13) -176.5661 120.8236 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.3637 3.9021 0.714 -DE/DX = -0.0001 ! ! D19 D(8,2,3,4) 94.1935 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.3152 -59.9729 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.3853 -176.8944 179.8938 -DE/DX = -0.0001 ! ! D22 D(2,3,4,5) 0.0358 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.0599 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8186 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8936 121.5559 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.0823 -118.0427 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0393 1.9664 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -122.5067 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0391 -2.1053 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1607 117.9038 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.0453 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2206 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3727 -1.7805 -0.714 -DE/DX = 0.0001 ! ! D34 D(15,4,5,9) 167.3615 179.016 -179.8938 -DE/DX = 0.0001 ! ! D35 D(16,4,5,6) 176.5679 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.3021 57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.09 -94.9316 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.1737 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.7253 -179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.1722 84.2481 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.564 179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.4631 -0.3843 -57.8168 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761054 -2.590928 0.269666 2 6 0 -1.458433 -1.441101 -0.094083 3 6 0 -0.836023 -0.359294 -0.713124 4 6 0 0.587264 0.358826 0.809246 5 6 0 0.387419 -0.510599 1.879337 6 6 0 0.662981 -1.873239 1.790767 7 1 0 -1.276554 -3.388084 0.799121 8 1 0 -2.398794 -1.244567 0.423448 9 1 0 -0.312727 -0.193567 2.653948 10 1 0 1.498199 -2.201794 1.177791 11 1 0 0.441616 -2.523095 2.633497 12 1 0 0.061883 -2.926621 -0.355932 13 1 0 -1.408182 0.539483 -0.928415 14 1 0 -0.019386 -0.548045 -1.405109 15 1 0 1.419426 0.178635 0.133682 16 1 0 0.305799 1.404276 0.905897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393109 0.000000 3 C 2.439608 1.393166 0.000000 4 C 3.287881 2.870647 2.204326 0.000000 5 C 2.870157 2.857865 2.870638 1.393174 0.000000 6 C 2.203792 2.870505 3.287630 2.439515 1.393042 7 H 1.086978 2.149800 3.413872 4.184885 3.495082 8 H 2.125683 1.091212 2.125502 3.411195 3.228205 9 H 3.410739 3.228105 3.411522 2.125571 1.091208 10 H 2.465834 3.307263 3.524054 2.742700 2.141527 11 H 2.653057 3.495796 4.185005 3.413880 2.149846 12 H 1.086870 2.141657 2.743171 3.525313 3.307501 13 H 3.413744 2.149732 1.086976 2.652152 3.494328 14 H 2.743777 2.141773 1.086907 2.468564 3.309756 15 H 3.527529 3.310210 2.468501 1.086898 2.141820 16 H 4.183852 3.494086 2.652389 1.086981 2.149649 6 7 8 9 10 6 C 0.000000 7 H 2.653283 0.000000 8 H 3.411635 2.448514 0.000000 9 H 2.125649 3.817628 3.229769 0.000000 10 H 1.086866 3.041369 4.083120 3.080822 0.000000 11 H 1.086972 2.658053 3.819277 2.448704 1.827206 12 H 2.465613 1.827159 3.080855 4.082805 2.222765 13 H 4.183885 4.292726 2.447791 3.817161 4.516387 14 H 3.526385 3.808533 3.080641 4.085052 3.421889 15 H 2.743780 4.520243 4.085128 3.080686 2.600540 16 H 3.413602 5.047965 3.816274 2.447725 3.807818 11 12 13 14 15 11 H 0.000000 12 H 3.040348 0.000000 13 H 5.048600 3.808242 0.000000 14 H 4.519257 2.600962 1.827214 0.000000 15 H 3.808482 3.424217 3.041978 2.228480 0.000000 16 H 4.292702 4.517563 2.655240 3.042705 1.827204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101995 1.219779 0.176436 2 6 0 -1.429026 -0.000205 -0.411309 3 6 0 -1.101985 -1.219829 0.177311 4 6 0 1.102341 -1.219700 0.176593 5 6 0 1.428839 0.000341 -0.411484 6 6 0 1.101797 1.219815 0.177153 7 1 0 -1.329106 2.146239 -0.344730 8 1 0 -1.615099 -0.000782 -1.486539 9 1 0 1.614670 0.000486 -1.486752 10 1 0 1.111054 1.299480 1.261056 11 1 0 1.328947 2.146775 -0.343093 12 1 0 -1.111711 1.300512 1.260260 13 1 0 -1.327416 -2.146486 -0.344229 14 1 0 -1.113737 -1.300449 1.261160 15 1 0 1.114743 -1.301058 1.260371 16 1 0 1.327824 -2.145926 -0.345702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446833 3.5701000 2.2819663 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18442 -10.18441 -10.18441 -10.17257 Alpha occ. eigenvalues -- -10.17255 -0.79563 -0.75762 -0.68450 -0.63886 Alpha occ. eigenvalues -- -0.56263 -0.52538 -0.47617 -0.44908 -0.43523 Alpha occ. eigenvalues -- -0.39875 -0.37897 -0.36766 -0.35417 -0.34048 Alpha occ. eigenvalues -- -0.33392 -0.22906 -0.21267 Alpha virt. eigenvalues -- 0.00147 0.00889 0.09665 0.11580 0.12931 Alpha virt. eigenvalues -- 0.13506 0.14037 0.17728 0.18748 0.19112 Alpha virt. eigenvalues -- 0.19582 0.23237 0.23468 0.26853 0.32823 Alpha virt. eigenvalues -- 0.36283 0.40851 0.48518 0.49980 0.54657 Alpha virt. eigenvalues -- 0.55114 0.55865 0.58265 0.60966 0.62025 Alpha virt. eigenvalues -- 0.64539 0.64813 0.67177 0.70504 0.72848 Alpha virt. eigenvalues -- 0.78153 0.79554 0.83939 0.85413 0.87095 Alpha virt. eigenvalues -- 0.87683 0.88159 0.89924 0.91131 0.92633 Alpha virt. eigenvalues -- 0.94152 0.95469 0.98028 1.01295 1.09413 Alpha virt. eigenvalues -- 1.13696 1.21482 1.21826 1.27654 1.42573 Alpha virt. eigenvalues -- 1.52997 1.53192 1.53274 1.60783 1.64558 Alpha virt. eigenvalues -- 1.73616 1.78083 1.81328 1.86686 1.89422 Alpha virt. eigenvalues -- 1.96333 2.02059 2.05581 2.05746 2.06576 Alpha virt. eigenvalues -- 2.07213 2.13764 2.17905 2.25914 2.25983 Alpha virt. eigenvalues -- 2.30196 2.31339 2.35415 2.50914 2.51857 Alpha virt. eigenvalues -- 2.56687 2.58207 2.76025 2.81152 2.85030 Alpha virt. eigenvalues -- 2.89283 4.11765 4.27107 4.29094 4.38713 Alpha virt. eigenvalues -- 4.42742 4.53513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092539 0.566519 -0.042950 -0.021270 -0.023396 0.108130 2 C 0.566519 4.724640 0.566395 -0.023406 -0.041647 -0.023408 3 C -0.042950 0.566395 5.092511 0.108121 -0.023417 -0.021257 4 C -0.021270 -0.023406 0.108121 5.092604 0.566371 -0.042945 5 C -0.023396 -0.041647 -0.023417 0.566371 4.724563 0.566564 6 C 0.108130 -0.023408 -0.021257 -0.042945 0.566564 5.092443 7 H 0.364796 -0.025900 0.005227 0.000209 0.000377 -0.007230 8 H -0.054227 0.377146 -0.054250 0.000345 -0.001138 0.000329 9 H 0.000327 -0.001137 0.000347 -0.054242 0.377144 -0.054229 10 H -0.013275 -0.001349 0.001196 -0.008923 -0.035447 0.370497 11 H -0.007236 0.000378 0.000208 0.005228 -0.025898 0.364801 12 H 0.370492 -0.035431 -0.008917 0.001193 -0.001348 -0.013276 13 H 0.005228 -0.025917 0.364805 -0.007241 0.000378 0.000209 14 H -0.008926 -0.035403 0.370491 -0.013137 -0.001341 0.001182 15 H 0.001179 -0.001337 -0.013134 0.370494 -0.035390 -0.008933 16 H 0.000209 0.000377 -0.007232 0.364803 -0.025922 0.005228 7 8 9 10 11 12 1 C 0.364796 -0.054227 0.000327 -0.013275 -0.007236 0.370492 2 C -0.025900 0.377146 -0.001137 -0.001349 0.000378 -0.035431 3 C 0.005227 -0.054250 0.000347 0.001196 0.000208 -0.008917 4 C 0.000209 0.000345 -0.054242 -0.008923 0.005228 0.001193 5 C 0.000377 -0.001138 0.377144 -0.035447 -0.025898 -0.001348 6 C -0.007230 0.000329 -0.054229 0.370497 0.364801 -0.013276 7 H 0.567679 -0.007050 0.000055 0.000874 -0.001481 -0.041532 8 H -0.007050 0.617682 -0.000316 -0.000052 0.000054 0.005754 9 H 0.000055 -0.000316 0.617658 0.005756 -0.007045 -0.000052 10 H 0.000874 -0.000052 0.005756 0.575816 -0.041529 -0.003911 11 H -0.001481 0.000054 -0.007045 -0.041529 0.567652 0.000872 12 H -0.041532 0.005754 -0.000052 -0.003911 0.000872 0.575793 13 H -0.000209 -0.007066 0.000054 -0.000008 -0.000002 -0.000055 14 H -0.000055 0.005753 -0.000052 -0.000176 -0.000008 0.004988 15 H -0.000008 -0.000052 0.005752 0.004991 -0.000055 -0.000175 16 H -0.000002 0.000055 -0.007066 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005228 -0.008926 0.001179 0.000209 2 C -0.025917 -0.035403 -0.001337 0.000377 3 C 0.364805 0.370491 -0.013134 -0.007232 4 C -0.007241 -0.013137 0.370494 0.364803 5 C 0.000378 -0.001341 -0.035390 -0.025922 6 C 0.000209 0.001182 -0.008933 0.005228 7 H -0.000209 -0.000055 -0.000008 -0.000002 8 H -0.007066 0.005753 -0.000052 0.000055 9 H 0.000054 -0.000052 0.005752 -0.007066 10 H -0.000008 -0.000176 0.004991 -0.000054 11 H -0.000002 -0.000008 -0.000055 -0.000209 12 H -0.000055 0.004988 -0.000175 -0.000008 13 H 0.567725 -0.041540 0.000865 -0.001483 14 H -0.041540 0.575613 -0.003875 0.000866 15 H 0.000865 -0.003875 0.575580 -0.041539 16 H -0.001483 0.000866 -0.041539 0.567739 Mulliken atomic charges: 1 1 C -0.338140 2 C -0.020519 3 C -0.338143 4 C -0.338201 5 C -0.020454 6 C -0.338103 7 H 0.144250 8 H 0.117033 9 H 0.117047 10 H 0.145595 11 H 0.144269 12 H 0.145614 13 H 0.144257 14 H 0.145619 15 H 0.145637 16 H 0.144240 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048275 2 C 0.096514 3 C -0.048268 4 C -0.048324 5 C 0.096592 6 C -0.048240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.2092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0628 Tot= 0.0628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4794 YY= -35.5765 ZZ= -35.6136 XY= 0.0001 XZ= 0.0004 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5896 YY= 2.3133 ZZ= 2.2763 XY= 0.0001 XZ= 0.0004 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.0069 ZZZ= 1.2156 XYY= 0.0011 XXY= 0.0042 XXZ= -2.5184 XZZ= 0.0008 YZZ= -0.0067 YYZ= -1.5372 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.7896 YYYY= -319.0740 ZZZZ= -94.8074 XXXY= -0.0005 XXXZ= 0.0032 YYYX= 0.0079 YYYZ= 0.0059 ZZZX= -0.0001 ZZZY= -0.0012 XXYY= -119.3924 XXZZ= -78.9654 YYZZ= -70.2339 XXYZ= -0.0206 YYXZ= 0.0001 ZZXY= -0.0047 N-N= 2.252032122223D+02 E-N=-9.925559365592D+02 KE= 2.321721748137D+02 1|1|UNPC-CHWS-LAP89|FTS|RB3LYP|6-31G(d)|C6H10|XT810|26-Oct-2012|0||# o pt=qst2 b3lyp/6-31g(d) geom=connectivity||reactant_boat_optfre_631G||0 ,1|C,-0.7610536771,-2.5909280134,0.2696655434|C,-1.4584325886,-1.44110 06012,-0.0940833177|C,-0.8360228643,-0.3592940592,-0.7131243124|C,0.58 72643002,0.3588264266,0.8092456082|C,0.3874191966,-0.5105988302,1.8793 371476|C,0.6629805426,-1.8732391171,1.7907670932|H,-1.2765537681,-3.38 8084322,0.7991208001|H,-2.3987936667,-1.2445669092,0.4234480262|H,-0.3 127267503,-0.1935672787,2.6539483682|H,1.4981986762,-2.2017938043,1.17 77910594|H,0.4416158653,-2.5230954427,2.6334968243|H,0.061883303,-2.92 66210311,-0.3559318872|H,-1.4081821568,0.5394831268,-0.9284154962|H,-0 .0193857735,-0.5480451027,-1.4051094342|H,1.419425801,0.1786350066,0.1 336822975|H,0.3057993106,1.4042755317,0.9058970595||Version=EM64W-G09R evC.01|State=1-A|HF=-234.5430909|RMSD=5.758e-009|RMSF=1.196e-004|Dipol e=0.0189698,-0.0058353,-0.0147279|Quadrupole=-0.4370271,1.1740868,-0.7 370597,-1.0755688,-2.2757227,-1.1578432|PG=C01 [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 13 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 15:35:01 2012.