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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 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\boat&chair\product_optfre.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- reactant_boat_optfre -------------------- 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-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913278 -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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6470395914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.468503633 A.U. after 16 cycles Convg = 0.1412D-08 -V/T = 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18861 -11.18439 -11.17902 -11.17760 -11.17439 Alpha occ. eigenvalues -- -11.16732 -1.08932 -1.02261 -0.91752 -0.88333 Alpha occ. eigenvalues -- -0.80061 -0.71901 -0.65475 -0.61300 -0.59721 Alpha occ. eigenvalues -- -0.57063 -0.53243 -0.52881 -0.51329 -0.47469 Alpha occ. eigenvalues -- -0.45616 -0.27742 -0.26147 Alpha virt. eigenvalues -- 0.08663 0.12912 0.24599 0.29452 0.29531 Alpha virt. eigenvalues -- 0.32063 0.34104 0.34590 0.34677 0.35892 Alpha virt. eigenvalues -- 0.36442 0.38879 0.47459 0.50616 0.55030 Alpha virt. eigenvalues -- 0.57234 0.61692 0.83364 0.86639 0.95129 Alpha virt. eigenvalues -- 0.98069 0.98996 1.00648 1.02235 1.03593 Alpha virt. eigenvalues -- 1.06200 1.06313 1.10902 1.14916 1.19686 Alpha virt. eigenvalues -- 1.21451 1.25113 1.27823 1.30593 1.30881 Alpha virt. eigenvalues -- 1.34604 1.34700 1.35509 1.36689 1.37469 Alpha virt. eigenvalues -- 1.42476 1.43554 1.56689 1.62015 1.67383 Alpha virt. eigenvalues -- 1.76865 1.77812 2.00275 2.04801 2.25957 Alpha virt. eigenvalues -- 2.88054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218775 0.512983 -0.076131 -0.002096 -0.030957 0.000589 2 C 0.512983 5.631243 0.379185 -0.036244 -0.315570 -0.035319 3 C -0.076131 0.379185 5.274845 0.118495 -0.047066 -0.004162 4 C -0.002096 -0.036244 0.118495 5.243838 0.389463 -0.073774 5 C -0.030957 -0.315570 -0.047066 0.389463 5.612413 0.512703 6 C 0.000589 -0.035319 -0.004162 -0.073774 0.512703 5.240423 7 H 0.387186 -0.046327 0.002027 -0.000028 0.000528 0.000466 8 H -0.040963 0.408695 -0.045877 0.002334 -0.028160 0.000476 9 H 0.000620 -0.026822 0.000926 -0.045503 0.407708 -0.042455 10 H -0.000255 0.000695 0.000126 0.000454 -0.051472 0.392537 11 H 0.000352 0.000437 -0.000035 0.001914 -0.045579 0.388160 12 H 0.391726 -0.050012 0.000628 0.000087 0.000544 -0.000472 13 H 0.001987 -0.048456 0.387223 -0.002703 0.000385 0.000004 14 H -0.000273 -0.053983 0.390627 -0.000551 0.000838 0.000080 15 H 0.000040 0.000736 -0.000754 0.388158 -0.050970 0.000072 16 H -0.000003 0.000445 -0.002418 0.385645 -0.046637 0.001850 7 8 9 10 11 12 1 C 0.387186 -0.040963 0.000620 -0.000255 0.000352 0.391726 2 C -0.046327 0.408695 -0.026822 0.000695 0.000437 -0.050012 3 C 0.002027 -0.045877 0.000926 0.000126 -0.000035 0.000628 4 C -0.000028 0.002334 -0.045503 0.000454 0.001914 0.000087 5 C 0.000528 -0.028160 0.407708 -0.051472 -0.045579 0.000544 6 C 0.000466 0.000476 -0.042455 0.392537 0.388160 -0.000472 7 H 0.470853 -0.001093 -0.000015 -0.000014 0.000042 -0.023472 8 H -0.001093 0.482604 -0.011627 -0.000043 0.000055 0.001874 9 H -0.000015 -0.011627 0.486824 0.001948 -0.001085 -0.000034 10 H -0.000014 -0.000043 0.001948 0.477480 -0.023741 -0.000050 11 H 0.000042 0.000055 -0.001085 -0.023741 0.472209 -0.000007 12 H -0.023472 0.001874 -0.000034 -0.000050 -0.000007 0.471899 13 H -0.000052 -0.002329 0.000106 0.000001 0.000000 -0.000015 14 H 0.000033 0.002312 -0.000046 -0.000008 0.000001 0.001666 15 H 0.000000 -0.000049 0.002189 0.001624 0.000024 -0.000007 16 H 0.000000 0.000027 -0.002056 -0.000011 -0.000049 0.000000 13 14 15 16 1 C 0.001987 -0.000273 0.000040 -0.000003 2 C -0.048456 -0.053983 0.000736 0.000445 3 C 0.387223 0.390627 -0.000754 -0.002418 4 C -0.002703 -0.000551 0.388158 0.385645 5 C 0.000385 0.000838 -0.050970 -0.046637 6 C 0.000004 0.000080 0.000072 0.001850 7 H -0.000052 0.000033 0.000000 0.000000 8 H -0.002329 0.002312 -0.000049 0.000027 9 H 0.000106 -0.000046 0.002189 -0.002056 10 H 0.000001 -0.000008 0.001624 -0.000011 11 H 0.000000 0.000001 0.000024 -0.000049 12 H -0.000015 0.001666 -0.000007 0.000000 13 H 0.483978 -0.031891 0.000009 -0.000043 14 H -0.031891 0.485876 -0.000092 0.000000 15 H 0.000009 -0.000092 0.484316 -0.032435 16 H -0.000043 0.000000 -0.032435 0.482928 Mulliken atomic charges: 1 1 C -0.363578 2 C -0.321686 3 C -0.377639 4 C -0.369489 5 C -0.308171 6 C -0.381179 7 H 0.209865 8 H 0.231765 9 H 0.229323 10 H 0.200731 11 H 0.207304 12 H 0.205647 13 H 0.211798 14 H 0.205412 15 H 0.207138 16 H 0.212759 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051934 2 C -0.089921 3 C 0.039571 4 C 0.050408 5 C -0.078847 6 C 0.026856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 629.7104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0781 Y= -0.0067 Z= -0.3509 Tot= 0.3595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6034 YY= -37.6022 ZZ= -37.0087 XY= -1.2140 XZ= 0.0085 YZ= 0.2966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8653 YY= 1.1359 ZZ= 1.7294 XY= -1.2140 XZ= 0.0085 YZ= 0.2966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3045 YYY= 1.5856 ZZZ= 0.2762 XYY= -1.2367 XXY= -2.2971 XXZ= 5.8885 XZZ= -0.3292 YZZ= 0.8162 YYZ= -2.8736 XYZ= 1.4363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.6714 YYYY= -334.2597 ZZZZ= -92.4676 XXXY= -18.6173 XXXZ= 0.9454 YYYX= 4.0004 YYYZ= 0.1507 ZZZX= -0.1673 ZZZY= 1.1536 XXYY= -114.1950 XXZZ= -82.9505 YYZZ= -72.3521 XXYZ= -0.3085 YYXZ= -0.1894 ZZXY= -0.2077 N-N= 2.226470395914D+02 E-N=-9.828769210949D+02 KE= 2.306129453326D+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 -0.027825282 0.056924437 -0.015095738 2 6 -0.054290660 -0.089225030 -0.062669909 3 6 0.009633118 0.000733399 0.001905991 4 6 -0.008935470 -0.015881277 -0.006046175 5 6 0.089024938 -0.015442320 0.086762118 6 6 -0.011760498 0.066822285 -0.001684577 7 1 0.016994315 0.012274833 0.005113914 8 1 -0.018235307 -0.019186176 -0.039709292 9 1 0.041602646 0.013075114 0.022043516 10 1 -0.013156822 0.003835012 0.003329131 11 1 -0.007194458 0.001333145 -0.020767706 12 1 -0.006986471 0.007742089 0.010180140 13 1 0.012219620 -0.001733294 0.017396828 14 1 0.006749432 0.002801041 0.015505751 15 1 -0.014071266 -0.009378305 -0.006464044 16 1 -0.013767834 -0.014694953 -0.009799947 ------------------------------------------------------------------- Cartesian Forces: Max 0.089225030 RMS 0.031440112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093677945 RMS 0.024852782 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 0.04664 0.04614 2 R2 -0.66051 0.66051 0.00145 0.01758 3 R3 0.00373 -0.00373 -0.01430 0.01813 4 R4 0.00274 -0.00274 0.01396 0.01892 5 R5 -0.04973 0.04973 0.03620 0.03172 6 R6 0.00000 0.00000 -0.02749 0.03283 7 R7 0.52772 -0.52772 0.02949 0.03413 8 R8 -0.00373 0.00373 0.00515 0.03843 9 R9 -0.00274 0.00274 -0.00021 0.00694 10 R10 -0.04961 0.04961 0.00587 0.04866 11 R11 -0.00274 0.00274 -0.00502 0.04907 12 R12 -0.00373 0.00373 0.00642 0.05082 13 R13 0.04993 -0.04993 0.00015 0.05506 14 R14 0.00000 0.00000 -0.00559 0.05856 15 R15 0.00274 -0.00274 -0.00181 0.07257 16 R16 0.00373 -0.00373 -0.01243 0.07464 17 A1 0.11502 -0.11502 0.00269 0.07865 18 A2 -0.01206 0.01206 0.00819 0.08192 19 A3 -0.01095 0.01095 0.00154 0.08359 20 A4 0.00976 -0.00976 -0.00178 0.08632 21 A5 0.00666 -0.00666 -0.00502 0.08834 22 A6 -0.01804 0.01804 -0.02776 0.10170 23 A7 0.00084 -0.00084 -0.04139 0.10491 24 A8 -0.00907 0.00907 -0.00197 0.12472 25 A9 0.00823 -0.00823 0.00244 0.15996 26 A10 -0.13568 0.13568 0.00219 0.16000 27 A11 0.04299 -0.04299 0.00560 0.17402 28 A12 0.04072 -0.04072 0.03649 0.21905 29 A13 -0.02747 0.02747 0.00137 0.34434 30 A14 0.01134 -0.01134 -0.00097 0.34436 31 A15 0.02832 -0.02832 -0.01386 0.34436 32 A16 -0.10192 0.10192 -0.00136 0.34436 33 A17 0.00284 -0.00284 -0.00097 0.34441 34 A18 -0.03646 0.03646 -0.00034 0.34441 35 A19 0.03135 -0.03135 -0.01189 0.34441 36 A20 0.03366 -0.03366 -0.00482 0.34441 37 A21 0.02957 -0.02957 -0.01510 0.34598 38 A22 0.00092 -0.00092 -0.01415 0.34598 39 A23 0.00828 -0.00828 -0.00888 0.38446 40 A24 -0.00921 0.00921 -0.00381 0.40907 41 A25 0.10808 -0.10808 -0.00017 0.42126 42 A26 -0.00001 0.00001 -0.06738 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=7.510368264D-02 Lambda=-6.76401853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.03783859 RMS(Int)= 0.00216327 Iteration 2 RMS(Cart)= 0.00299697 RMS(Int)= 0.00023684 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00023684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66893 -0.09368 0.00000 -0.00207 -0.00197 2.66696 R2 5.11137 0.06789 0.00000 -0.17339 -0.17344 4.93793 R3 2.06601 -0.01505 0.00000 -0.00243 -0.00243 2.06358 R4 2.06592 -0.01427 0.00000 -0.00257 -0.00257 2.06335 R5 2.67849 -0.01926 0.00000 -0.02052 -0.02043 2.65807 R6 2.06333 -0.02829 0.00000 -0.00690 -0.00690 2.05643 R7 4.59993 0.02812 0.00000 0.21987 0.21993 4.81986 R8 2.06601 -0.01264 0.00000 -0.00435 -0.00435 2.06166 R9 2.06592 -0.01145 0.00000 -0.00373 -0.00373 2.06219 R10 2.69202 -0.03389 0.00000 -0.02363 -0.02373 2.66829 R11 2.06592 -0.01169 0.00000 -0.00378 -0.00378 2.06213 R12 2.06601 -0.01286 0.00000 -0.00440 -0.00440 2.06160 R13 2.67800 -0.09302 0.00000 -0.00231 -0.00239 2.67561 R14 2.06333 -0.03020 0.00000 -0.00737 -0.00737 2.05596 R15 2.06592 -0.01394 0.00000 -0.00249 -0.00249 2.06343 R16 2.06601 -0.01530 0.00000 -0.00249 -0.00249 2.06351 A1 1.35067 0.02146 0.00000 0.05658 0.05661 1.40728 A2 2.10771 -0.00175 0.00000 -0.00543 -0.00638 2.10134 A3 2.10952 -0.00384 0.00000 -0.00515 -0.00536 2.10416 A4 1.81324 0.00748 0.00000 0.00688 0.00704 1.82028 A5 1.82807 -0.03108 0.00000 -0.01450 -0.01452 1.81354 A6 2.02267 0.00599 0.00000 -0.00474 -0.00499 2.01769 A7 2.18352 0.03252 0.00000 0.00871 0.00881 2.19233 A8 2.05100 -0.02068 0.00000 -0.00931 -0.00939 2.04160 A9 2.04864 -0.01194 0.00000 0.00052 0.00044 2.04908 A10 1.51303 0.03009 0.00000 -0.02775 -0.02770 1.48533 A11 2.08117 -0.00726 0.00000 0.01225 0.01173 2.09290 A12 2.04478 -0.00578 0.00000 0.01070 0.01007 2.05485 A13 1.87472 0.00366 0.00000 -0.00989 -0.00981 1.86491 A14 2.01393 -0.03624 0.00000 -0.01641 -0.01627 1.99765 A15 1.90219 0.01303 0.00000 0.01618 0.01579 1.91797 A16 1.42343 0.03745 0.00000 -0.01330 -0.01351 1.40991 A17 2.04165 -0.03742 0.00000 -0.01962 -0.01950 2.02214 A18 1.89933 0.00021 0.00000 -0.01404 -0.01394 1.88538 A19 2.06602 -0.01060 0.00000 0.00639 0.00605 2.07207 A20 2.09081 -0.00777 0.00000 0.00854 0.00829 2.09910 A21 1.89816 0.01600 0.00000 0.01714 0.01672 1.91488 A22 2.19136 0.03427 0.00000 0.00942 0.00933 2.20068 A23 2.04637 -0.01741 0.00000 -0.00181 -0.00180 2.04457 A24 2.04546 -0.01683 0.00000 -0.00758 -0.00757 2.03789 A25 1.39094 0.02034 0.00000 0.05323 0.05299 1.44393 A26 1.85441 -0.03175 0.00000 -0.01716 -0.01716 1.83725 A27 1.76100 0.00862 0.00000 0.01240 0.01278 1.77377 A28 2.09794 -0.00326 0.00000 -0.00558 -0.00567 2.09227 A29 2.11474 -0.00164 0.00000 -0.00586 -0.00689 2.10785 A30 2.02288 0.00547 0.00000 -0.00465 -0.00490 2.01797 D1 1.81822 -0.04552 0.00000 -0.00987 -0.00987 1.80834 D2 -1.31595 -0.02861 0.00000 0.00318 0.00312 -1.31283 D3 -2.74046 -0.02434 0.00000 0.03103 0.03097 -2.70949 D4 0.40857 -0.00742 0.00000 0.04408 0.04396 0.45253 D5 0.07657 -0.02177 0.00000 -0.02566 -0.02560 0.05097 D6 -3.05759 -0.00486 0.00000 -0.01261 -0.01261 -3.07020 D7 -0.02037 0.00012 0.00000 0.00293 0.00283 -0.01754 D8 -2.09136 -0.00274 0.00000 -0.00447 -0.00420 -2.09556 D9 2.07478 -0.00002 0.00000 0.00195 0.00243 2.07721 D10 -2.09706 -0.00059 0.00000 0.00040 -0.00014 -2.09721 D11 2.11513 -0.00345 0.00000 -0.00700 -0.00717 2.10796 D12 -0.00192 -0.00073 0.00000 -0.00058 -0.00054 -0.00246 D13 2.05650 0.00334 0.00000 0.00918 0.00886 2.06536 D14 -0.01449 0.00048 0.00000 0.00178 0.00183 -0.01266 D15 -2.13154 0.00320 0.00000 0.00820 0.00846 -2.12308 D16 -1.89027 0.04215 0.00000 0.05101 0.05090 -1.83937 D17 2.50570 0.02167 0.00000 0.07673 0.07688 2.58257 D18 0.15069 0.01610 0.00000 0.01924 0.01906 0.16974 D19 1.24390 0.02523 0.00000 0.03794 0.03782 1.28172 D20 -0.64332 0.00475 0.00000 0.06366 0.06380 -0.57952 D21 -2.99833 -0.00082 0.00000 0.00617 0.00598 -2.99235 D22 -0.00111 0.00024 0.00000 -0.00043 -0.00037 -0.00148 D23 2.05167 0.00321 0.00000 -0.00178 -0.00172 2.04995 D24 -2.07269 -0.00306 0.00000 -0.00513 -0.00505 -2.07774 D25 2.08716 0.00286 0.00000 0.00227 0.00234 2.08949 D26 -2.14325 0.00583 0.00000 0.00093 0.00099 -2.14226 D27 0.01557 -0.00044 0.00000 -0.00242 -0.00234 0.01324 D28 -2.07099 -0.00160 0.00000 0.00483 0.00471 -2.06628 D29 -0.01821 0.00137 0.00000 0.00348 0.00337 -0.01484 D30 2.14061 -0.00490 0.00000 0.00013 0.00004 2.14065 D31 1.89851 -0.04076 0.00000 -0.05057 -0.05055 1.84795 D32 -1.24604 -0.02376 0.00000 -0.03720 -0.03711 -1.28316 D33 -0.12907 -0.01682 0.00000 -0.02178 -0.02166 -0.15073 D34 3.00957 0.00019 0.00000 -0.00842 -0.00822 3.00135 D35 -2.51874 -0.01995 0.00000 -0.07394 -0.07413 -2.59287 D36 0.61990 -0.00294 0.00000 -0.06058 -0.06069 0.55920 D37 -1.87368 0.04750 0.00000 0.01674 0.01684 -1.85684 D38 -0.07773 0.02219 0.00000 0.02673 0.02670 -0.05103 D39 2.72385 0.02524 0.00000 -0.02978 -0.02957 2.69428 D40 1.27086 0.03050 0.00000 0.00337 0.00344 1.27430 D41 3.06681 0.00519 0.00000 0.01336 0.01330 3.08012 D42 -0.41479 0.00824 0.00000 -0.04314 -0.04297 -0.45776 Item Value Threshold Converged? Maximum Force 0.093678 0.000450 NO RMS Force 0.024853 0.000300 NO Maximum Displacement 0.088337 0.001800 NO RMS Displacement 0.039719 0.001200 NO Predicted change in Energy=-9.083843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878720 -2.710694 0.113981 2 6 0 -1.249148 -1.349021 0.133581 3 6 0 -0.911616 -0.394266 -0.842639 4 6 0 0.749047 0.469375 0.889896 5 6 0 0.186903 -0.595886 1.626750 6 6 0 0.809492 -1.836356 1.906591 7 1 0 -1.476406 -3.453637 0.646208 8 1 0 -1.830644 -1.007896 0.987810 9 1 0 -0.822303 -0.457058 2.008724 10 1 0 1.799187 -2.052433 1.499035 11 1 0 0.521963 -2.420558 2.783187 12 1 0 -0.239318 -3.100690 -0.680538 13 1 0 -1.596572 0.426402 -1.060774 14 1 0 -0.455059 -0.752457 -1.766822 15 1 0 1.802007 0.414330 0.608758 16 1 0 0.484622 1.501130 1.125989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411295 0.000000 3 C 2.506400 1.406588 0.000000 4 C 3.655750 2.805594 2.550560 0.000000 5 C 2.810060 2.204316 2.710218 1.411999 0.000000 6 C 2.613040 2.760264 3.549662 2.520658 1.415871 7 H 1.091997 2.178036 3.448971 4.516863 3.448884 8 H 2.137582 1.088215 2.138153 2.974345 2.156037 9 H 2.944844 2.119894 2.853452 2.139906 1.087968 10 H 3.085915 3.413444 3.947330 2.798814 2.176534 11 H 3.028326 3.362356 4.394045 3.462345 2.186102 12 H 1.091876 2.179654 2.793384 4.023493 3.432097 13 H 3.425891 2.167790 1.090982 3.051047 3.383584 14 H 2.748018 2.144295 1.091266 3.162419 3.457306 15 H 4.146912 3.555945 3.181844 1.091235 2.159955 16 H 4.541180 3.480544 3.068795 1.090953 2.176436 6 7 8 9 10 6 C 0.000000 7 H 3.070748 0.000000 8 H 2.915617 2.494760 0.000000 9 H 2.139077 3.356156 1.537022 0.000000 10 H 1.091919 3.663359 3.811573 3.110823 0.000000 11 H 1.091965 3.102807 3.279292 2.502435 1.848206 12 H 3.064601 1.848029 3.113759 3.815861 3.163050 13 H 4.440098 4.240628 2.511712 3.286611 4.922237 14 H 4.033347 3.763275 3.089577 3.804849 4.175810 15 H 2.781195 5.070559 3.919511 3.099392 2.622503 16 H 3.442919 5.350284 3.416835 2.514314 3.807238 11 12 13 14 15 11 H 0.000000 12 H 3.611028 0.000000 13 H 5.231578 3.798301 0.000000 14 H 4.943655 2.596297 1.786411 0.000000 15 H 3.795161 4.264348 3.786531 3.478379 0.000000 16 H 4.257622 4.996437 3.204425 3.785500 1.784423 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 -1.486361 1.071764 0.199676 2 6 0 -1.101719 -0.136536 -0.419852 3 6 0 -1.066385 -1.399199 0.198956 4 6 0 1.464843 -1.085759 0.199095 5 6 0 1.086834 0.126598 -0.418193 6 6 0 1.104765 1.408987 0.181680 7 1 0 -1.870364 1.901242 -0.397791 8 1 0 -0.789096 -0.079920 -1.460656 9 1 0 0.740318 0.072300 -1.448073 10 1 0 1.388231 1.514818 1.230839 11 1 0 1.205326 2.309465 -0.427759 12 1 0 -1.746535 1.093760 1.259873 13 1 0 -1.273831 -2.297199 -0.384829 14 1 0 -1.510337 -1.490870 1.191611 15 1 0 1.939787 -1.048542 1.180846 16 1 0 1.904631 -1.890184 -0.392229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3060821 3.3963681 2.1751726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0746449058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.482808279 A.U. after 15 cycles Convg = 0.6952D-08 -V/T = 2.0037 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 -0.011488313 0.041851677 -0.006442331 2 6 -0.045782767 -0.054308105 -0.065524440 3 6 -0.008211468 -0.019789977 0.002051757 4 6 -0.001239407 -0.021601926 0.017451621 5 6 0.076866151 0.007911460 0.062835773 6 6 -0.010896464 0.043421252 -0.008601640 7 1 0.015207057 0.012182985 0.004799036 8 1 -0.013077814 -0.014488187 -0.030070062 9 1 0.031330963 0.009157242 0.016256047 10 1 -0.012279283 0.003593455 0.003286060 11 1 -0.006721700 0.002517897 -0.018608248 12 1 -0.006982773 0.007248556 0.009200817 13 1 0.013763027 0.000734401 0.017882404 14 1 0.006849065 0.003076957 0.014154705 15 1 -0.012876702 -0.008122685 -0.006624599 16 1 -0.014459570 -0.013385000 -0.012046898 ------------------------------------------------------------------- Cartesian Forces: Max 0.076866151 RMS 0.024936902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067190942 RMS 0.019943068 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 --- -0.11415 0.00680 0.01782 0.01846 0.02030 Eigenvalues --- 0.03224 0.03363 0.03972 0.04859 0.05017 Eigenvalues --- 0.05114 0.05268 0.05429 0.05932 0.07325 Eigenvalues --- 0.07610 0.07880 0.08078 0.08118 0.08500 Eigenvalues --- 0.08662 0.10251 0.11627 0.12340 0.15996 Eigenvalues --- 0.16002 0.17452 0.22275 0.34402 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34647 0.38488 0.39533 Eigenvalues --- 0.41051 0.433171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.65623 -0.52286 -0.15773 -0.15770 -0.15515 D4 D42 D39 D35 D36 1 -0.15500 0.15481 0.15455 0.15205 0.15170 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05025 -0.05025 0.01753 -0.11415 2 R2 -0.65623 0.65623 -0.00016 0.00680 3 R3 0.00378 -0.00378 0.00012 0.01782 4 R4 0.00279 -0.00279 0.00028 0.01846 5 R5 -0.04888 0.04888 0.00080 0.02030 6 R6 0.00016 -0.00016 -0.00051 0.03224 7 R7 0.52286 -0.52286 -0.00224 0.03363 8 R8 -0.00362 0.00362 -0.00264 0.03972 9 R9 -0.00265 0.00265 0.01282 0.04859 10 R10 -0.04964 0.04964 -0.02463 0.05017 11 R11 -0.00264 0.00264 -0.01881 0.05114 12 R12 -0.00362 0.00362 -0.00274 0.05268 13 R13 0.04973 -0.04973 0.00474 0.05429 14 R14 0.00017 -0.00017 -0.00149 0.05932 15 R15 0.00279 -0.00279 0.00103 0.07325 16 R16 0.00378 -0.00378 -0.00560 0.07610 17 A1 0.11395 -0.11395 0.00180 0.07880 18 A2 -0.01639 0.01639 0.00326 0.08078 19 A3 -0.01378 0.01378 0.00126 0.08118 20 A4 0.01517 -0.01517 -0.00133 0.08500 21 A5 0.01227 -0.01227 -0.00421 0.08662 22 A6 -0.02169 0.02169 -0.00287 0.10251 23 A7 0.00045 -0.00045 -0.04821 0.11627 24 A8 -0.00875 0.00875 -0.00731 0.12340 25 A9 0.00829 -0.00829 0.00113 0.15996 26 A10 -0.13424 0.13424 0.00306 0.16002 27 A11 0.03995 -0.03995 0.00435 0.17452 28 A12 0.03805 -0.03805 0.03111 0.22275 29 A13 -0.03161 0.03161 -0.01219 0.34402 30 A14 0.00716 -0.00716 -0.00137 0.34434 31 A15 0.03068 -0.03068 0.00000 0.34436 32 A16 -0.10241 0.10241 -0.00026 0.34436 33 A17 -0.00124 0.00124 -0.00198 0.34440 34 A18 -0.04029 0.04029 -0.00134 0.34441 35 A19 0.02972 -0.02972 0.00000 0.34441 36 A20 0.03204 -0.03204 -0.00021 0.34441 37 A21 0.03204 -0.03204 0.00032 0.34598 38 A22 -0.00020 0.00020 -0.02047 0.34647 39 A23 0.00866 -0.00866 -0.00759 0.38488 40 A24 -0.00847 0.00847 0.00176 0.39533 41 A25 0.10583 -0.10583 0.00096 0.41051 42 A26 0.00566 -0.00566 -0.05844 0.43317 43 A27 0.02945 -0.02945 0.000001000.00000 44 A28 -0.01449 0.01449 0.000001000.00000 45 A29 -0.01793 0.01793 0.000001000.00000 46 A30 -0.02163 0.02163 0.000001000.00000 47 D1 0.07226 -0.07226 0.000001000.00000 48 D2 0.07210 -0.07210 0.000001000.00000 49 D3 0.15515 -0.15515 0.000001000.00000 50 D4 0.15500 -0.15500 0.000001000.00000 51 D5 -0.00770 0.00770 0.000001000.00000 52 D6 -0.00786 0.00786 0.000001000.00000 53 D7 0.00722 -0.00722 0.000001000.00000 54 D8 -0.00334 0.00334 0.000001000.00000 55 D9 0.00543 -0.00543 0.000001000.00000 56 D10 0.00210 -0.00210 0.000001000.00000 57 D11 -0.00846 0.00846 0.000001000.00000 58 D12 0.00031 -0.00031 0.000001000.00000 59 D13 0.01419 -0.01419 0.000001000.00000 60 D14 0.00363 -0.00363 0.000001000.00000 61 D15 0.01241 -0.01241 0.000001000.00000 62 D16 0.04729 -0.04729 0.000001000.00000 63 D17 0.15773 -0.15773 0.000001000.00000 64 D18 -0.01132 0.01132 0.000001000.00000 65 D19 0.04727 -0.04727 0.000001000.00000 66 D20 0.15770 -0.15770 0.000001000.00000 67 D21 -0.01135 0.01135 0.000001000.00000 68 D22 0.00020 -0.00020 0.000001000.00000 69 D23 -0.01412 0.01412 0.000001000.00000 70 D24 -0.00483 0.00483 0.000001000.00000 71 D25 -0.00058 0.00058 0.000001000.00000 72 D26 -0.01490 0.01490 0.000001000.00000 73 D27 -0.00561 0.00561 0.000001000.00000 74 D28 0.02011 -0.02011 0.000001000.00000 75 D29 0.00579 -0.00579 0.000001000.00000 76 D30 0.01508 -0.01508 0.000001000.00000 77 D31 -0.04779 0.04779 0.000001000.00000 78 D32 -0.04744 0.04744 0.000001000.00000 79 D33 0.00560 -0.00560 0.000001000.00000 80 D34 0.00595 -0.00595 0.000001000.00000 81 D35 -0.15205 0.15205 0.000001000.00000 82 D36 -0.15170 0.15170 0.000001000.00000 83 D37 -0.05804 0.05804 0.000001000.00000 84 D38 0.00769 -0.00769 0.000001000.00000 85 D39 -0.15455 0.15455 0.000001000.00000 86 D40 -0.05830 0.05830 0.000001000.00000 87 D41 0.00743 -0.00743 0.000001000.00000 88 D42 -0.15481 0.15481 0.000001000.00000 RFO step: Lambda0=2.632720406D-03 Lambda=-4.11597020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.06602804 RMS(Int)= 0.00267075 Iteration 2 RMS(Cart)= 0.00349631 RMS(Int)= 0.00042127 Iteration 3 RMS(Cart)= 0.00000814 RMS(Int)= 0.00042123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 -0.06693 0.00000 -0.03370 -0.03363 2.63333 R2 4.93793 0.04405 0.00000 0.04461 0.04468 4.98261 R3 2.06358 -0.01427 0.00000 -0.01420 -0.01420 2.04937 R4 2.06335 -0.01337 0.00000 -0.01333 -0.01333 2.05002 R5 2.65807 -0.03621 0.00000 -0.05187 -0.05181 2.60625 R6 2.05643 -0.02116 0.00000 -0.01784 -0.01784 2.03859 R7 4.81986 0.03293 0.00000 0.21518 0.21510 5.03496 R8 2.06166 -0.01166 0.00000 -0.01268 -0.01268 2.04898 R9 2.06219 -0.01013 0.00000 -0.01058 -0.01058 2.05161 R10 2.66829 -0.04669 0.00000 -0.06078 -0.06082 2.60747 R11 2.06213 -0.01031 0.00000 -0.01073 -0.01073 2.05141 R12 2.06160 -0.01176 0.00000 -0.01270 -0.01270 2.04891 R13 2.67561 -0.06719 0.00000 -0.03601 -0.03608 2.63953 R14 2.05596 -0.02219 0.00000 -0.01833 -0.01833 2.03763 R15 2.06343 -0.01307 0.00000 -0.01302 -0.01302 2.05041 R16 2.06351 -0.01452 0.00000 -0.01446 -0.01446 2.04906 A1 1.40728 0.02031 0.00000 0.07389 0.07404 1.48132 A2 2.10134 -0.00186 0.00000 -0.00342 -0.00400 2.09734 A3 2.10416 -0.00359 0.00000 -0.01109 -0.01023 2.09393 A4 1.82028 0.00357 0.00000 -0.00561 -0.00583 1.81445 A5 1.81354 -0.02538 0.00000 -0.04650 -0.04652 1.76703 A6 2.01769 0.00571 0.00000 0.00616 0.00560 2.02329 A7 2.19233 0.02184 0.00000 0.01366 0.01320 2.20554 A8 2.04160 -0.01288 0.00000 -0.00876 -0.00922 2.03238 A9 2.04908 -0.00922 0.00000 -0.00588 -0.00635 2.04273 A10 1.48533 0.02029 0.00000 0.03099 0.03116 1.51649 A11 2.09290 -0.00417 0.00000 0.00318 0.00319 2.09609 A12 2.05485 -0.00311 0.00000 0.00309 0.00346 2.05831 A13 1.86491 0.00189 0.00000 -0.01429 -0.01463 1.85027 A14 1.99765 -0.03006 0.00000 -0.06812 -0.06844 1.92921 A15 1.91797 0.01127 0.00000 0.02707 0.02581 1.94378 A16 1.40991 0.02619 0.00000 0.04347 0.04362 1.45353 A17 2.02214 -0.03075 0.00000 -0.06894 -0.06944 1.95271 A18 1.88538 -0.00091 0.00000 -0.01870 -0.01907 1.86631 A19 2.07207 -0.00674 0.00000 -0.00246 -0.00154 2.07053 A20 2.09910 -0.00474 0.00000 0.00014 0.00026 2.09936 A21 1.91488 0.01344 0.00000 0.02946 0.02801 1.94289 A22 2.20068 0.02267 0.00000 0.01355 0.01318 2.21386 A23 2.04457 -0.01246 0.00000 -0.00872 -0.00919 2.03538 A24 2.03789 -0.01034 0.00000 -0.00530 -0.00578 2.03211 A25 1.44393 0.01862 0.00000 0.06668 0.06657 1.51050 A26 1.83725 -0.02567 0.00000 -0.04833 -0.04830 1.78896 A27 1.77377 0.00507 0.00000 0.00151 0.00155 1.77532 A28 2.09227 -0.00272 0.00000 -0.00867 -0.00776 2.08451 A29 2.10785 -0.00202 0.00000 -0.00531 -0.00605 2.10180 A30 2.01797 0.00516 0.00000 0.00587 0.00546 2.02344 D1 1.80834 -0.03681 0.00000 -0.09635 -0.09637 1.71198 D2 -1.31283 -0.02081 0.00000 -0.03755 -0.03760 -1.35043 D3 -2.70949 -0.02109 0.00000 -0.06090 -0.06088 -2.77037 D4 0.45253 -0.00509 0.00000 -0.00210 -0.00212 0.45041 D5 0.05097 -0.01907 0.00000 -0.08502 -0.08492 -0.03395 D6 -3.07020 -0.00307 0.00000 -0.02622 -0.02616 -3.09636 D7 -0.01754 0.00039 0.00000 0.00263 0.00257 -0.01497 D8 -2.09556 -0.00114 0.00000 -0.00420 -0.00331 -2.09887 D9 2.07721 0.00124 0.00000 0.00810 0.00869 2.08590 D10 -2.09721 -0.00158 0.00000 -0.00887 -0.00942 -2.10662 D11 2.10796 -0.00311 0.00000 -0.01570 -0.01530 2.09266 D12 -0.00246 -0.00073 0.00000 -0.00340 -0.00330 -0.00576 D13 2.06536 0.00184 0.00000 0.00766 0.00667 2.07203 D14 -0.01266 0.00032 0.00000 0.00083 0.00079 -0.01187 D15 -2.12308 0.00269 0.00000 0.01313 0.01279 -2.11028 D16 -1.83937 0.03655 0.00000 0.11697 0.11705 -1.72232 D17 2.58257 0.02303 0.00000 0.11541 0.11556 2.69814 D18 0.16974 0.01277 0.00000 0.05653 0.05646 0.22620 D19 1.28172 0.02045 0.00000 0.05791 0.05795 1.33967 D20 -0.57952 0.00694 0.00000 0.05636 0.05646 -0.52306 D21 -2.99235 -0.00333 0.00000 -0.00252 -0.00264 -2.99499 D22 -0.00148 0.00018 0.00000 -0.00086 -0.00080 -0.00229 D23 2.04995 0.00263 0.00000 0.01168 0.01086 2.06081 D24 -2.07774 -0.00223 0.00000 -0.01337 -0.01309 -2.09083 D25 2.08949 0.00205 0.00000 0.01071 0.01058 2.10007 D26 -2.14226 0.00450 0.00000 0.02324 0.02224 -2.12002 D27 0.01324 -0.00036 0.00000 -0.00181 -0.00171 0.01152 D28 -2.06628 -0.00148 0.00000 -0.00881 -0.00814 -2.07442 D29 -0.01484 0.00097 0.00000 0.00373 0.00353 -0.01132 D30 2.14065 -0.00389 0.00000 -0.02132 -0.02043 2.12022 D31 1.84795 -0.03494 0.00000 -0.11212 -0.11223 1.73572 D32 -1.28316 -0.01920 0.00000 -0.05498 -0.05508 -1.33824 D33 -0.15073 -0.01316 0.00000 -0.05615 -0.05609 -0.20681 D34 3.00135 0.00257 0.00000 0.00100 0.00106 3.00241 D35 -2.59287 -0.02127 0.00000 -0.10941 -0.10958 -2.70245 D36 0.55920 -0.00554 0.00000 -0.05226 -0.05243 0.50677 D37 -1.85684 0.03801 0.00000 0.10026 0.10025 -1.75660 D38 -0.05103 0.01882 0.00000 0.08182 0.08182 0.03079 D39 2.69428 0.02120 0.00000 0.05948 0.05963 2.75391 D40 1.27430 0.02232 0.00000 0.04329 0.04317 1.31747 D41 3.08012 0.00313 0.00000 0.02485 0.02475 3.10487 D42 -0.45776 0.00551 0.00000 0.00251 0.00255 -0.45520 Item Value Threshold Converged? Maximum Force 0.067191 0.000450 NO RMS Force 0.019943 0.000300 NO Maximum Displacement 0.256731 0.001800 NO RMS Displacement 0.067127 0.001200 NO Predicted change in Energy=-5.472258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886415 -2.699699 0.103974 2 6 0 -1.326017 -1.378210 0.056486 3 6 0 -0.958779 -0.427055 -0.872249 4 6 0 0.775637 0.465678 0.942631 5 6 0 0.254447 -0.557888 1.707199 6 6 0 0.817325 -1.819465 1.913547 7 1 0 -1.466192 -3.448269 0.632749 8 1 0 -1.961294 -1.053827 0.865775 9 1 0 -0.716392 -0.388107 2.144580 10 1 0 1.777444 -2.054613 1.466145 11 1 0 0.541296 -2.408685 2.780936 12 1 0 -0.211051 -3.073926 -0.658047 13 1 0 -1.619581 0.404805 -1.089037 14 1 0 -0.438195 -0.761641 -1.764278 15 1 0 1.801197 0.385681 0.595846 16 1 0 0.510007 1.495507 1.153478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393498 0.000000 3 C 2.474502 1.379170 0.000000 4 C 3.672244 2.932938 2.664388 0.000000 5 C 2.908480 2.428096 2.853523 1.379815 0.000000 6 C 2.636683 2.870069 3.585249 2.483202 1.396777 7 H 1.084482 2.153340 3.413243 4.521151 3.531197 8 H 2.108222 1.078773 2.102049 3.131389 2.421458 9 H 3.088112 2.389996 3.026802 2.097566 1.078266 10 H 3.060684 3.475072 3.950183 2.762164 2.148909 11 H 3.047815 3.459966 4.418467 3.419977 2.158852 12 H 1.084822 2.151547 2.758787 4.008056 3.484469 13 H 3.405694 2.139519 1.084272 3.141409 3.501099 14 H 2.728981 2.117443 1.085666 3.210461 3.545762 15 H 4.121258 3.630659 3.230064 1.085557 2.125527 16 H 4.544360 3.582265 3.155495 1.084234 2.142043 6 7 8 9 10 6 C 0.000000 7 H 3.083488 0.000000 8 H 3.066717 2.456172 0.000000 9 H 2.110557 3.494628 1.904811 0.000000 10 H 1.085030 3.627396 3.916654 3.075180 0.000000 11 H 1.084314 3.118566 3.430224 2.463628 1.839050 12 H 3.040448 1.838931 3.076716 3.914551 3.083066 13 H 4.461098 4.223062 2.462857 3.449745 4.910954 14 H 4.027620 3.744395 3.053258 3.936508 4.125102 15 H 2.750820 5.037497 4.037498 3.055419 2.590950 16 H 3.414848 5.349528 3.562191 2.456489 3.782527 11 12 13 14 15 11 H 0.000000 12 H 3.582621 0.000000 13 H 5.249934 3.777734 0.000000 14 H 4.932660 2.573325 1.792266 0.000000 15 H 3.764367 4.194075 3.813256 3.449842 0.000000 16 H 4.229931 4.968024 3.279276 3.808819 1.791603 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 -1.425809 1.144569 0.195562 2 6 0 -1.218772 -0.087913 -0.420849 3 6 0 -1.211428 -1.320628 0.197590 4 6 0 1.447021 -1.142835 0.197870 5 6 0 1.204400 0.066645 -0.420339 6 6 0 1.204403 1.328412 0.178770 7 1 0 -1.751487 1.998244 -0.388625 8 1 0 -0.973263 -0.064640 -1.471056 9 1 0 0.929173 0.030040 -1.462244 10 1 0 1.440326 1.417589 1.234080 11 1 0 1.359042 2.219951 -0.418710 12 1 0 -1.634254 1.190376 1.259183 13 1 0 -1.451384 -2.214091 -0.367912 14 1 0 -1.589114 -1.382150 1.213582 15 1 0 1.852225 -1.140244 1.204963 16 1 0 1.819842 -1.984577 -0.374878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3839918 3.1615753 2.0967104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4823348570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.529448491 A.U. after 15 cycles Convg = 0.2195D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004022369 0.023171714 0.002124270 2 6 -0.021682045 -0.024273888 -0.028929807 3 6 -0.006929633 -0.014065480 -0.007311251 4 6 0.008078442 -0.009462322 0.011743580 5 6 0.033767353 0.001991186 0.030869649 6 6 -0.009367597 0.017459705 -0.013334787 7 1 0.011130684 0.008322638 0.005061751 8 1 -0.007555188 -0.005467153 -0.010783399 9 1 0.010428801 0.003669252 0.008807218 10 1 -0.007574371 0.001143537 0.002505527 11 1 -0.005847972 0.000706061 -0.013065579 12 1 -0.004521179 0.003495231 0.005870472 13 1 0.011689951 0.003415170 0.015096975 14 1 0.006978916 0.003955750 0.010162616 15 1 -0.009503220 -0.005062955 -0.007278004 16 1 -0.013115309 -0.008998445 -0.011539231 ------------------------------------------------------------------- Cartesian Forces: Max 0.033767353 RMS 0.012724384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031098958 RMS 0.009087082 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 --- -0.15606 0.00625 0.01806 0.01863 0.02032 Eigenvalues --- 0.02856 0.03233 0.04355 0.04961 0.05484 Eigenvalues --- 0.05534 0.05672 0.06020 0.07217 0.07310 Eigenvalues --- 0.07828 0.07871 0.07980 0.08202 0.08270 Eigenvalues --- 0.08431 0.10242 0.12177 0.14763 0.15983 Eigenvalues --- 0.16007 0.17585 0.25890 0.34394 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.35279 0.38885 0.40884 Eigenvalues --- 0.41754 0.463921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.62436 -0.51827 -0.19265 0.18181 -0.15269 D36 R5 R10 A10 R1 1 0.14862 0.14117 0.13144 0.12926 -0.12234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 -0.12234 -0.00390 -0.15606 2 R2 -0.66041 0.62436 -0.00029 0.00625 3 R3 0.00451 0.00434 0.00060 0.01806 4 R4 0.00348 0.00366 -0.00128 0.01863 5 R5 -0.04607 0.14117 -0.01116 0.02032 6 R6 0.00113 -0.02294 -0.02974 0.02856 7 R7 0.51315 -0.51827 -0.00305 0.03233 8 R8 -0.00297 0.00742 0.00110 0.04355 9 R9 -0.00210 0.00342 0.01924 0.04961 10 R10 -0.04707 0.13144 0.00568 0.05484 11 R11 -0.00209 0.00322 -0.00872 0.05534 12 R12 -0.00297 0.00683 0.00037 0.05672 13 R13 0.05138 -0.11777 0.00748 0.06020 14 R14 0.00117 -0.02697 -0.00425 0.07217 15 R15 0.00346 0.00356 -0.00107 0.07310 16 R16 0.00452 0.00448 0.00089 0.07828 17 A1 0.11124 -0.11458 -0.01067 0.07871 18 A2 -0.01994 0.00656 -0.00779 0.07980 19 A3 -0.01412 0.02194 -0.00307 0.08202 20 A4 0.01717 0.04218 0.00768 0.08270 21 A5 0.01736 -0.02023 -0.00938 0.08431 22 A6 -0.02309 0.00818 -0.00052 0.10242 23 A7 -0.00020 0.06160 -0.00210 0.12177 24 A8 -0.00803 -0.04212 0.03220 0.14763 25 A9 0.00842 -0.01679 0.00271 0.15983 26 A10 -0.13610 0.12926 0.00397 0.16007 27 A11 0.03955 -0.04518 -0.00407 0.17585 28 A12 0.03292 -0.04471 0.01505 0.25890 29 A13 -0.03255 0.05165 -0.01905 0.34394 30 A14 0.00921 -0.00211 -0.00290 0.34435 31 A15 0.02904 -0.02506 0.00002 0.34436 32 A16 -0.10595 0.10893 0.00027 0.34436 33 A17 0.00056 -0.00014 -0.00169 0.34440 34 A18 -0.04108 0.05733 -0.00008 0.34441 35 A19 0.02646 -0.04080 -0.00004 0.34441 36 A20 0.03285 -0.03783 -0.00232 0.34442 37 A21 0.02998 -0.02435 -0.00020 0.34598 38 A22 -0.00179 0.06918 -0.00966 0.35279 39 A23 0.00938 -0.03243 -0.00483 0.38885 40 A24 -0.00748 -0.03486 -0.00713 0.40884 41 A25 0.10219 -0.10057 0.00995 0.41754 42 A26 0.01083 -0.01666 -0.05823 0.46392 43 A27 0.03197 0.02413 0.000001000.00000 44 A28 -0.01437 0.01663 0.000001000.00000 45 A29 -0.02168 0.01224 0.000001000.00000 46 A30 -0.02285 0.00913 0.000001000.00000 47 D1 0.07795 -0.05571 0.000001000.00000 48 D2 0.07456 -0.09644 0.000001000.00000 49 D3 0.16102 -0.07260 0.000001000.00000 50 D4 0.15763 -0.11333 0.000001000.00000 51 D5 -0.00532 0.03269 0.000001000.00000 52 D6 -0.00871 -0.00804 0.000001000.00000 53 D7 0.00656 -0.00895 0.000001000.00000 54 D8 -0.00183 -0.00291 0.000001000.00000 55 D9 0.00699 -0.01581 0.000001000.00000 56 D10 0.00029 0.00957 0.000001000.00000 57 D11 -0.00809 0.01561 0.000001000.00000 58 D12 0.00072 0.00271 0.000001000.00000 59 D13 0.01209 -0.00712 0.000001000.00000 60 D14 0.00370 -0.00109 0.000001000.00000 61 D15 0.01252 -0.01399 0.000001000.00000 62 D16 0.04170 -0.06183 0.000001000.00000 63 D17 0.15502 -0.19265 0.000001000.00000 64 D18 -0.01749 -0.00009 0.000001000.00000 65 D19 0.04444 -0.02188 0.000001000.00000 66 D20 0.15777 -0.15269 0.000001000.00000 67 D21 -0.01474 0.03986 0.000001000.00000 68 D22 0.00066 0.00120 0.000001000.00000 69 D23 -0.01230 -0.00015 0.000001000.00000 70 D24 -0.00214 0.00775 0.000001000.00000 71 D25 -0.00239 -0.00169 0.000001000.00000 72 D26 -0.01534 -0.00304 0.000001000.00000 73 D27 -0.00519 0.00486 0.000001000.00000 74 D28 0.01795 -0.00169 0.000001000.00000 75 D29 0.00500 -0.00304 0.000001000.00000 76 D30 0.01516 0.00486 0.000001000.00000 77 D31 -0.04294 0.05449 0.000001000.00000 78 D32 -0.04480 0.02130 0.000001000.00000 79 D33 0.01135 -0.00065 0.000001000.00000 80 D34 0.00949 -0.03384 0.000001000.00000 81 D35 -0.14993 0.18181 0.000001000.00000 82 D36 -0.15179 0.14862 0.000001000.00000 83 D37 -0.06370 0.05418 0.000001000.00000 84 D38 0.00554 -0.02071 0.000001000.00000 85 D39 -0.15955 0.08449 0.000001000.00000 86 D40 -0.06127 0.08739 0.000001000.00000 87 D41 0.00797 0.01250 0.000001000.00000 88 D42 -0.15712 0.11770 0.000001000.00000 RFO step: Lambda0=9.716084162D-05 Lambda=-3.90678966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.07424572 RMS(Int)= 0.00343500 Iteration 2 RMS(Cart)= 0.00384339 RMS(Int)= 0.00149323 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00149319 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 -0.02907 0.00000 -0.04641 -0.04655 2.58678 R2 4.98261 0.00410 0.00000 -0.03610 -0.03583 4.94678 R3 2.04937 -0.00923 0.00000 -0.02116 -0.02116 2.02822 R4 2.05002 -0.00814 0.00000 -0.01798 -0.01798 2.03204 R5 2.60625 -0.01526 0.00000 -0.01003 -0.01006 2.59619 R6 2.03859 -0.00528 0.00000 -0.00225 -0.00225 2.03633 R7 5.03496 0.00679 0.00000 -0.15086 -0.15113 4.88384 R8 2.04898 -0.00752 0.00000 -0.01719 -0.01719 2.03179 R9 2.05161 -0.00622 0.00000 -0.01399 -0.01399 2.03762 R10 2.60747 -0.01852 0.00000 -0.01319 -0.01314 2.59433 R11 2.05141 -0.00628 0.00000 -0.01406 -0.01406 2.03734 R12 2.04891 -0.00758 0.00000 -0.01736 -0.01736 2.03154 R13 2.63953 -0.03110 0.00000 -0.05395 -0.05383 2.58569 R14 2.03763 -0.00524 0.00000 -0.00148 -0.00148 2.03614 R15 2.05041 -0.00798 0.00000 -0.01766 -0.01766 2.03275 R16 2.04906 -0.00935 0.00000 -0.02137 -0.02137 2.02769 A1 1.48132 0.01011 0.00000 0.04832 0.05062 1.53194 A2 2.09734 -0.00032 0.00000 0.00783 0.00822 2.10557 A3 2.09393 -0.00139 0.00000 0.00013 0.00042 2.09435 A4 1.81445 -0.00205 0.00000 -0.05031 -0.05170 1.76276 A5 1.76703 -0.01150 0.00000 -0.04816 -0.04919 1.71784 A6 2.02329 0.00293 0.00000 0.01171 0.00954 2.03283 A7 2.20554 0.00111 0.00000 -0.02826 -0.02898 2.17655 A8 2.03238 -0.00140 0.00000 0.00975 0.00928 2.04166 A9 2.04273 -0.00029 0.00000 0.01438 0.01386 2.05659 A10 1.51649 0.00643 0.00000 0.05468 0.05652 1.57301 A11 2.09609 -0.00073 0.00000 0.00626 0.00636 2.10245 A12 2.05831 0.00126 0.00000 0.01907 0.01993 2.07824 A13 1.85027 -0.00270 0.00000 -0.05645 -0.05833 1.79195 A14 1.92921 -0.01649 0.00000 -0.10294 -0.10415 1.82506 A15 1.94378 0.00697 0.00000 0.03913 0.03325 1.97703 A16 1.45353 0.01097 0.00000 0.07402 0.07623 1.52976 A17 1.95271 -0.01694 0.00000 -0.10402 -0.10569 1.84701 A18 1.86631 -0.00486 0.00000 -0.06349 -0.06601 1.80030 A19 2.07053 -0.00106 0.00000 0.01129 0.01314 2.08368 A20 2.09936 -0.00132 0.00000 0.00329 0.00413 2.10349 A21 1.94289 0.00829 0.00000 0.04125 0.03486 1.97776 A22 2.21386 0.00112 0.00000 -0.02968 -0.03033 2.18353 A23 2.03538 -0.00063 0.00000 0.01686 0.01620 2.05159 A24 2.03211 -0.00098 0.00000 0.00914 0.00857 2.04068 A25 1.51050 0.00754 0.00000 0.03313 0.03584 1.54634 A26 1.78896 -0.01168 0.00000 -0.05071 -0.05184 1.73712 A27 1.77532 0.00004 0.00000 -0.04033 -0.04164 1.73368 A28 2.08451 -0.00009 0.00000 0.00795 0.00796 2.09247 A29 2.10180 -0.00085 0.00000 0.00372 0.00355 2.10535 A30 2.02344 0.00248 0.00000 0.01175 0.00988 2.03332 D1 1.71198 -0.01686 0.00000 -0.11276 -0.11240 1.59958 D2 -1.35043 -0.00786 0.00000 -0.04932 -0.04940 -1.39983 D3 -2.77037 -0.01343 0.00000 -0.14281 -0.14223 -2.91259 D4 0.45041 -0.00443 0.00000 -0.07937 -0.07923 0.37118 D5 -0.03395 -0.00932 0.00000 -0.08470 -0.08466 -0.11862 D6 -3.09636 -0.00033 0.00000 -0.02127 -0.02167 -3.11803 D7 -0.01497 0.00076 0.00000 0.00461 0.00465 -0.01032 D8 -2.09887 -0.00016 0.00000 -0.00803 -0.00741 -2.10628 D9 2.08590 0.00144 0.00000 0.01313 0.01258 2.09848 D10 -2.10662 -0.00121 0.00000 -0.01286 -0.01203 -2.11865 D11 2.09266 -0.00213 0.00000 -0.02550 -0.02408 2.06858 D12 -0.00576 -0.00052 0.00000 -0.00434 -0.00409 -0.00985 D13 2.07203 0.00102 0.00000 0.01286 0.01208 2.08412 D14 -0.01187 0.00010 0.00000 0.00023 0.00003 -0.01184 D15 -2.11028 0.00170 0.00000 0.02138 0.02001 -2.09027 D16 -1.72232 0.01815 0.00000 0.10807 0.10745 -1.61487 D17 2.69814 0.01759 0.00000 0.14072 0.14072 2.83886 D18 0.22620 0.00305 0.00000 0.02342 0.02294 0.24914 D19 1.33967 0.00907 0.00000 0.04410 0.04375 1.38342 D20 -0.52306 0.00851 0.00000 0.07675 0.07703 -0.44603 D21 -2.99499 -0.00604 0.00000 -0.04055 -0.04076 -3.03575 D22 -0.00229 0.00029 0.00000 0.00015 0.00033 -0.00196 D23 2.06081 0.00207 0.00000 0.03291 0.03026 2.09107 D24 -2.09083 -0.00125 0.00000 -0.02186 -0.01987 -2.11071 D25 2.10007 0.00118 0.00000 0.01719 0.01575 2.11582 D26 -2.12002 0.00295 0.00000 0.04995 0.04568 -2.07434 D27 0.01152 -0.00037 0.00000 -0.00482 -0.00445 0.00707 D28 -2.07442 -0.00126 0.00000 -0.02737 -0.02502 -2.09944 D29 -0.01132 0.00051 0.00000 0.00539 0.00491 -0.00641 D30 2.12022 -0.00281 0.00000 -0.04938 -0.04522 2.07500 D31 1.73572 -0.01701 0.00000 -0.10542 -0.10452 1.63121 D32 -1.33824 -0.00804 0.00000 -0.03805 -0.03744 -1.37567 D33 -0.20681 -0.00349 0.00000 -0.02752 -0.02714 -0.23395 D34 3.00241 0.00548 0.00000 0.03985 0.03995 3.04236 D35 -2.70245 -0.01640 0.00000 -0.13641 -0.13626 -2.83872 D36 0.50677 -0.00744 0.00000 -0.06904 -0.06918 0.43759 D37 -1.75660 0.01814 0.00000 0.12339 0.12297 -1.63362 D38 0.03079 0.00896 0.00000 0.08427 0.08427 0.11506 D39 2.75391 0.01372 0.00000 0.15055 0.14993 2.90384 D40 1.31747 0.00920 0.00000 0.05639 0.05654 1.37401 D41 3.10487 0.00001 0.00000 0.01728 0.01783 3.12270 D42 -0.45520 0.00478 0.00000 0.08355 0.08349 -0.37171 Item Value Threshold Converged? Maximum Force 0.031099 0.000450 NO RMS Force 0.009087 0.000300 NO Maximum Displacement 0.229366 0.001800 NO RMS Displacement 0.074996 0.001200 NO Predicted change in Energy=-2.450940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882929 -2.667400 0.108569 2 6 0 -1.376428 -1.392638 0.036249 3 6 0 -0.936937 -0.432358 -0.842477 4 6 0 0.744484 0.422813 0.924076 5 6 0 0.269158 -0.551900 1.765947 6 6 0 0.809360 -1.800988 1.908004 7 1 0 -1.402726 -3.424488 0.664061 8 1 0 -2.067477 -1.091541 0.806297 9 1 0 -0.666890 -0.365431 2.265956 10 1 0 1.733830 -2.044465 1.414880 11 1 0 0.525556 -2.429007 2.730433 12 1 0 -0.173259 -3.011429 -0.622392 13 1 0 -1.534310 0.439299 -1.040886 14 1 0 -0.324365 -0.728510 -1.678955 15 1 0 1.720463 0.308821 0.480455 16 1 0 0.455909 1.449509 1.059519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368865 0.000000 3 C 2.429572 1.373845 0.000000 4 C 3.586494 2.929567 2.584416 0.000000 5 C 2.923960 2.531136 2.876253 1.372861 0.000000 6 C 2.617724 2.906525 3.533815 2.432615 1.368291 7 H 1.073286 2.126795 3.382228 4.413598 3.501587 8 H 2.091246 1.077581 2.105018 3.195976 2.583022 9 H 3.162286 2.555424 3.120859 2.100939 1.077480 10 H 2.990305 3.463987 3.850655 2.703175 2.120439 11 H 2.985771 3.456910 4.346398 3.382858 2.125912 12 H 1.075309 2.121770 2.698750 3.876575 3.456758 13 H 3.375962 2.130994 1.075177 3.009028 3.480414 14 H 2.695650 2.118921 1.078260 3.040354 3.500115 15 H 3.971630 3.561323 3.059620 1.078114 2.121231 16 H 4.432351 3.533036 3.016461 1.075047 2.130624 6 7 8 9 10 6 C 0.000000 7 H 3.012718 0.000000 8 H 3.161212 2.429973 0.000000 9 H 2.090040 3.530631 2.149298 0.000000 10 H 1.075685 3.508016 3.965901 3.050728 0.000000 11 H 1.073005 2.996523 3.494986 2.428170 1.827150 12 H 2.972139 1.826792 3.052078 3.948104 2.953385 13 H 4.382650 4.225282 2.457605 3.512151 4.783367 14 H 3.911753 3.731070 3.057239 3.976363 3.942044 15 H 2.705421 4.870896 4.051627 3.056482 2.532051 16 H 3.377956 5.231326 3.590061 2.451566 3.737274 11 12 13 14 15 11 H 0.000000 12 H 3.474045 0.000000 13 H 5.166533 3.732977 0.000000 14 H 4.801745 2.520095 1.798576 0.000000 15 H 3.739773 3.978255 3.595143 3.149671 0.000000 16 H 4.223705 4.808809 3.064833 3.584946 1.798773 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 -1.372787 1.156803 0.203333 2 6 0 -1.272078 -0.048900 -0.436923 3 6 0 -1.219069 -1.267885 0.194517 4 6 0 1.363181 -1.162106 0.194384 5 6 0 1.257063 0.051567 -0.438454 6 6 0 1.242555 1.267510 0.188835 7 1 0 -1.618468 2.047392 -0.342960 8 1 0 -1.096577 -0.024809 -1.499844 9 1 0 1.051559 0.045771 -1.496140 10 1 0 1.424160 1.326779 1.247421 11 1 0 1.375283 2.173122 -0.371156 12 1 0 -1.525964 1.189444 1.267176 13 1 0 -1.418056 -2.173128 -0.350410 14 1 0 -1.487913 -1.330181 1.236864 15 1 0 1.658821 -1.194319 1.230671 16 1 0 1.643965 -2.042001 -0.355771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735317 3.1907317 2.1420090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2008215766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.557920954 A.U. after 13 cycles Convg = 0.5193D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003999197 0.010754291 0.004192964 2 6 -0.015202534 -0.015992219 -0.015707555 3 6 0.005887308 0.004039263 0.000112762 4 6 -0.002631700 -0.001559254 -0.007798048 5 6 0.018076193 0.001009132 0.022054793 6 6 -0.006327375 0.003984856 -0.007408412 7 1 0.005690679 0.002051525 0.006134347 8 1 -0.005395904 -0.002285252 -0.007466065 9 1 0.006630906 0.003715990 0.005611772 10 1 -0.001655760 -0.000931068 0.000136536 11 1 -0.005073547 -0.003268005 -0.005441266 12 1 -0.000171085 0.000018206 0.001545555 13 1 0.005432369 0.004002779 0.009318928 14 1 0.004738997 0.001420468 0.005773051 15 1 -0.004839226 -0.003711828 -0.004639925 16 1 -0.009158519 -0.003248883 -0.006419436 ------------------------------------------------------------------- Cartesian Forces: Max 0.022054793 RMS 0.007415009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013101935 RMS 0.005005685 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 --- -0.15719 0.00601 0.01252 0.01802 0.01900 Eigenvalues --- 0.02179 0.03345 0.04527 0.05065 0.05626 Eigenvalues --- 0.05682 0.05907 0.06224 0.07234 0.07358 Eigenvalues --- 0.07687 0.07791 0.07940 0.08049 0.08265 Eigenvalues --- 0.08461 0.09981 0.12480 0.14033 0.15872 Eigenvalues --- 0.15890 0.17612 0.25608 0.34417 0.34436 Eigenvalues --- 0.34436 0.34437 0.34439 0.34441 0.34441 Eigenvalues --- 0.34463 0.34598 0.35196 0.38923 0.40827 Eigenvalues --- 0.41735 0.464061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.61585 -0.53254 -0.18138 0.17104 -0.14928 D36 R5 R10 A10 D42 1 0.14511 0.14249 0.13379 0.12783 0.12303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 -0.12277 0.00556 -0.15719 2 R2 -0.65563 0.61585 0.00049 0.00601 3 R3 0.00488 0.00439 -0.03608 0.01252 4 R4 0.00377 0.00361 -0.00050 0.01802 5 R5 -0.04599 0.14249 0.00148 0.01900 6 R6 0.00082 -0.02313 -0.00482 0.02179 7 R7 0.51946 -0.53254 -0.00046 0.03345 8 R8 -0.00268 0.00711 0.00091 0.04527 9 R9 -0.00187 0.00271 0.01415 0.05065 10 R10 -0.04765 0.13379 -0.00059 0.05626 11 R11 -0.00187 0.00257 -0.00178 0.05682 12 R12 -0.00268 0.00654 -0.00294 0.05907 13 R13 0.05160 -0.11795 -0.00012 0.06224 14 R14 0.00083 -0.02711 0.00014 0.07234 15 R15 0.00375 0.00345 0.00064 0.07358 16 R16 0.00490 0.00460 0.00633 0.07687 17 A1 0.11082 -0.11128 -0.00118 0.07791 18 A2 -0.01733 0.00493 -0.00052 0.07940 19 A3 -0.01138 0.01993 0.00021 0.08049 20 A4 0.01505 0.04201 0.00019 0.08265 21 A5 0.01776 -0.02627 -0.00131 0.08461 22 A6 -0.02003 0.00792 0.00018 0.09981 23 A7 0.00177 0.06187 -0.00182 0.12480 24 A8 -0.00877 -0.04020 0.01549 0.14033 25 A9 0.00751 -0.01746 0.00155 0.15872 26 A10 -0.13625 0.12783 -0.00055 0.15890 27 A11 0.03421 -0.03883 -0.00150 0.17612 28 A12 0.02332 -0.03553 0.01045 0.25608 29 A13 -0.02741 0.04927 -0.00288 0.34417 30 A14 0.01287 -0.00974 -0.00015 0.34436 31 A15 0.02316 -0.01557 0.00000 0.34436 32 A16 -0.10755 0.11079 0.00070 0.34437 33 A17 0.00363 -0.00795 0.00002 0.34439 34 A18 -0.03598 0.05466 -0.00001 0.34441 35 A19 0.01931 -0.03388 0.00000 0.34441 36 A20 0.02966 -0.03345 -0.00165 0.34463 37 A21 0.02333 -0.01489 -0.00010 0.34598 38 A22 -0.00106 0.06962 -0.00563 0.35196 39 A23 0.00892 -0.03291 -0.00080 0.38923 40 A24 -0.00752 -0.03350 -0.00208 0.40827 41 A25 0.10113 -0.09851 0.00556 0.41735 42 A26 0.01101 -0.02235 -0.01236 0.46406 43 A27 0.03071 0.02423 0.000001000.00000 44 A28 -0.01105 0.01436 0.000001000.00000 45 A29 -0.01882 0.01102 0.000001000.00000 46 A30 -0.01940 0.00819 0.000001000.00000 47 D1 0.08172 -0.06857 0.000001000.00000 48 D2 0.07691 -0.10203 0.000001000.00000 49 D3 0.16396 -0.08562 0.000001000.00000 50 D4 0.15916 -0.11908 0.000001000.00000 51 D5 -0.00231 0.02516 0.000001000.00000 52 D6 -0.00711 -0.00830 0.000001000.00000 53 D7 0.00593 -0.00829 0.000001000.00000 54 D8 -0.00178 -0.00362 0.000001000.00000 55 D9 0.00683 -0.01282 0.000001000.00000 56 D10 0.00006 0.00631 0.000001000.00000 57 D11 -0.00765 0.01097 0.000001000.00000 58 D12 0.00096 0.00178 0.000001000.00000 59 D13 0.01161 -0.00572 0.000001000.00000 60 D14 0.00390 -0.00106 0.000001000.00000 61 D15 0.01251 -0.01025 0.000001000.00000 62 D16 0.04336 -0.05198 0.000001000.00000 63 D17 0.15302 -0.18138 0.000001000.00000 64 D18 -0.01701 0.00503 0.000001000.00000 65 D19 0.04698 -0.01988 0.000001000.00000 66 D20 0.15664 -0.14928 0.000001000.00000 67 D21 -0.01338 0.03714 0.000001000.00000 68 D22 0.00102 0.00096 0.000001000.00000 69 D23 -0.01100 -0.00178 0.000001000.00000 70 D24 0.00036 0.00301 0.000001000.00000 71 D25 -0.00347 0.00149 0.000001000.00000 72 D26 -0.01549 -0.00125 0.000001000.00000 73 D27 -0.00413 0.00354 0.000001000.00000 74 D28 0.01582 0.00097 0.000001000.00000 75 D29 0.00380 -0.00176 0.000001000.00000 76 D30 0.01516 0.00302 0.000001000.00000 77 D31 -0.04482 0.04465 0.000001000.00000 78 D32 -0.04746 0.01871 0.000001000.00000 79 D33 0.01047 -0.00565 0.000001000.00000 80 D34 0.00783 -0.03159 0.000001000.00000 81 D35 -0.14791 0.17104 0.000001000.00000 82 D36 -0.15055 0.14511 0.000001000.00000 83 D37 -0.06767 0.06757 0.000001000.00000 84 D38 0.00281 -0.01424 0.000001000.00000 85 D39 -0.16230 0.09726 0.000001000.00000 86 D40 -0.06390 0.09333 0.000001000.00000 87 D41 0.00657 0.01153 0.000001000.00000 88 D42 -0.15853 0.12303 0.000001000.00000 RFO step: Lambda0=1.964352015D-04 Lambda=-3.37874160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06944840 RMS(Int)= 0.00265899 Iteration 2 RMS(Cart)= 0.00318391 RMS(Int)= 0.00103771 Iteration 3 RMS(Cart)= 0.00000958 RMS(Int)= 0.00103768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58678 -0.00726 0.00000 0.00014 0.00010 2.58688 R2 4.94678 0.00017 0.00000 -0.13044 -0.13014 4.81664 R3 2.02822 -0.00103 0.00000 -0.00021 -0.00021 2.02801 R4 2.03204 -0.00117 0.00000 -0.00080 -0.00080 2.03124 R5 2.59619 0.00120 0.00000 0.00891 0.00881 2.60500 R6 2.03633 -0.00251 0.00000 -0.00003 -0.00003 2.03630 R7 4.88384 -0.00740 0.00000 -0.16513 -0.16543 4.71840 R8 2.03179 -0.00149 0.00000 -0.00294 -0.00294 2.02885 R9 2.03762 -0.00218 0.00000 -0.00575 -0.00575 2.03186 R10 2.59433 0.00087 0.00000 0.01297 0.01304 2.60737 R11 2.03734 -0.00208 0.00000 -0.00530 -0.00530 2.03204 R12 2.03154 -0.00145 0.00000 -0.00274 -0.00274 2.02880 R13 2.58569 -0.00693 0.00000 0.00013 0.00019 2.58588 R14 2.03614 -0.00251 0.00000 0.00064 0.00064 2.03678 R15 2.03275 -0.00127 0.00000 -0.00130 -0.00130 2.03145 R16 2.02769 -0.00092 0.00000 0.00031 0.00031 2.02799 A1 1.53194 0.00673 0.00000 0.05895 0.05998 1.59192 A2 2.10557 0.00031 0.00000 0.00902 0.00939 2.11496 A3 2.09435 -0.00042 0.00000 -0.00002 0.00080 2.09514 A4 1.76276 -0.00167 0.00000 -0.03657 -0.03766 1.72510 A5 1.71784 -0.00827 0.00000 -0.05197 -0.05245 1.66539 A6 2.03283 0.00112 0.00000 0.00078 -0.00095 2.03188 A7 2.17655 0.00176 0.00000 -0.01522 -0.01567 2.16089 A8 2.04166 -0.00023 0.00000 0.01392 0.01323 2.05488 A9 2.05659 -0.00223 0.00000 -0.00612 -0.00665 2.04994 A10 1.57301 0.00573 0.00000 0.04856 0.04934 1.62235 A11 2.10245 -0.00049 0.00000 0.00598 0.00611 2.10855 A12 2.07824 0.00036 0.00000 0.00716 0.00770 2.08595 A13 1.79195 -0.00232 0.00000 -0.04737 -0.04812 1.74383 A14 1.82506 -0.01135 0.00000 -0.08686 -0.08752 1.73755 A15 1.97703 0.00399 0.00000 0.02984 0.02588 2.00291 A16 1.52976 0.00844 0.00000 0.06711 0.06831 1.59807 A17 1.84701 -0.01181 0.00000 -0.09067 -0.09171 1.75530 A18 1.80030 -0.00370 0.00000 -0.05498 -0.05616 1.74414 A19 2.08368 -0.00070 0.00000 0.00317 0.00446 2.08814 A20 2.10349 -0.00063 0.00000 0.00449 0.00513 2.10862 A21 1.97776 0.00459 0.00000 0.03057 0.02599 2.00375 A22 2.18353 0.00177 0.00000 -0.01721 -0.01784 2.16569 A23 2.05159 -0.00232 0.00000 -0.00257 -0.00310 2.04849 A24 2.04068 -0.00012 0.00000 0.01248 0.01180 2.05248 A25 1.54634 0.00437 0.00000 0.04353 0.04473 1.59108 A26 1.73712 -0.00842 0.00000 -0.05555 -0.05596 1.68116 A27 1.73368 0.00025 0.00000 -0.02366 -0.02469 1.70899 A28 2.09247 0.00044 0.00000 0.00496 0.00543 2.09790 A29 2.10535 0.00004 0.00000 0.00717 0.00725 2.11259 A30 2.03332 0.00078 0.00000 -0.00002 -0.00138 2.03194 D1 1.59958 -0.01174 0.00000 -0.10125 -0.10114 1.49843 D2 -1.39983 -0.00567 0.00000 -0.03835 -0.03810 -1.43793 D3 -2.91259 -0.00964 0.00000 -0.10797 -0.10769 -3.02028 D4 0.37118 -0.00357 0.00000 -0.04507 -0.04465 0.32654 D5 -0.11862 -0.00605 0.00000 -0.07526 -0.07541 -0.19402 D6 -3.11803 0.00002 0.00000 -0.01236 -0.01236 -3.13039 D7 -0.01032 0.00054 0.00000 0.00505 0.00491 -0.00541 D8 -2.10628 -0.00012 0.00000 -0.00399 -0.00333 -2.10960 D9 2.09848 0.00136 0.00000 0.01838 0.01794 2.11642 D10 -2.11865 -0.00103 0.00000 -0.01356 -0.01301 -2.13166 D11 2.06858 -0.00168 0.00000 -0.02259 -0.02125 2.04733 D12 -0.00985 -0.00020 0.00000 -0.00023 0.00002 -0.00983 D13 2.08412 0.00078 0.00000 0.01167 0.01067 2.09478 D14 -0.01184 0.00012 0.00000 0.00263 0.00243 -0.00941 D15 -2.09027 0.00160 0.00000 0.02500 0.02370 -2.06657 D16 -1.61487 0.01192 0.00000 0.10487 0.10465 -1.51023 D17 2.83886 0.01122 0.00000 0.12981 0.12968 2.96854 D18 0.24914 0.00218 0.00000 0.03385 0.03345 0.28259 D19 1.38342 0.00595 0.00000 0.04296 0.04325 1.42667 D20 -0.44603 0.00526 0.00000 0.06790 0.06828 -0.37775 D21 -3.03575 -0.00378 0.00000 -0.02806 -0.02795 -3.06369 D22 -0.00196 0.00021 0.00000 0.00005 0.00018 -0.00178 D23 2.09107 0.00066 0.00000 0.01323 0.01126 2.10233 D24 -2.11071 -0.00090 0.00000 -0.01615 -0.01462 -2.12533 D25 2.11582 0.00089 0.00000 0.01248 0.01143 2.12725 D26 -2.07434 0.00135 0.00000 0.02566 0.02251 -2.05182 D27 0.00707 -0.00021 0.00000 -0.00373 -0.00337 0.00370 D28 -2.09944 -0.00016 0.00000 -0.00874 -0.00710 -2.10653 D29 -0.00641 0.00030 0.00000 0.00444 0.00399 -0.00242 D30 2.07500 -0.00126 0.00000 -0.02495 -0.02190 2.05310 D31 1.63121 -0.01136 0.00000 -0.10312 -0.10289 1.52832 D32 -1.37567 -0.00522 0.00000 -0.03786 -0.03812 -1.41379 D33 -0.23395 -0.00250 0.00000 -0.03748 -0.03720 -0.27115 D34 3.04236 0.00364 0.00000 0.02779 0.02757 3.06992 D35 -2.83872 -0.01070 0.00000 -0.12666 -0.12644 -2.96515 D36 0.43759 -0.00455 0.00000 -0.06140 -0.06167 0.37592 D37 -1.63362 0.01310 0.00000 0.11377 0.11342 -1.52021 D38 0.11506 0.00593 0.00000 0.07517 0.07525 0.19031 D39 2.90384 0.01020 0.00000 0.11477 0.11444 3.01828 D40 1.37401 0.00684 0.00000 0.04784 0.04747 1.42148 D41 3.12270 -0.00033 0.00000 0.00924 0.00930 3.13200 D42 -0.37171 0.00394 0.00000 0.04884 0.04850 -0.32321 Item Value Threshold Converged? Maximum Force 0.013102 0.000450 NO RMS Force 0.005006 0.000300 NO Maximum Displacement 0.200914 0.001800 NO RMS Displacement 0.069824 0.001200 NO Predicted change in Energy=-1.786652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859701 -2.646716 0.135468 2 6 0 -1.409169 -1.398522 0.017005 3 6 0 -0.914053 -0.418424 -0.816394 4 6 0 0.708375 0.399307 0.896326 5 6 0 0.281348 -0.545420 1.806756 6 6 0 0.789094 -1.813295 1.891476 7 1 0 -1.341153 -3.413267 0.711932 8 1 0 -2.150523 -1.106038 0.742256 9 1 0 -0.619121 -0.330250 2.358619 10 1 0 1.680470 -2.076064 1.351087 11 1 0 0.502036 -2.472286 2.688355 12 1 0 -0.109347 -2.972756 -0.561706 13 1 0 -1.467390 0.484543 -0.992826 14 1 0 -0.227363 -0.685993 -1.599307 15 1 0 1.636935 0.253068 0.374136 16 1 0 0.392999 1.422396 0.976551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368918 0.000000 3 C 2.423691 1.378507 0.000000 4 C 3.509419 2.913655 2.496871 0.000000 5 C 2.917300 2.605540 2.885485 1.379762 0.000000 6 C 2.548859 2.918568 3.489833 2.427436 1.368390 7 H 1.073176 2.132310 3.389288 4.332469 3.472131 8 H 2.099548 1.077563 2.105008 3.234671 2.713198 9 H 3.219674 2.692311 3.189901 2.105421 1.077820 10 H 2.873298 3.432886 3.765274 2.698006 2.123216 11 H 2.898619 3.455689 4.301967 3.391163 2.130430 12 H 1.074888 2.121947 2.690173 3.763686 3.413827 13 H 3.383359 2.137541 1.073620 2.882726 3.457827 14 H 2.693275 2.125282 1.075216 2.877788 3.446710 15 H 3.833915 3.483395 2.894098 1.075310 2.127815 16 H 4.339856 3.482258 2.882995 1.073596 2.138692 6 7 8 9 10 6 C 0.000000 7 H 2.913620 0.000000 8 H 3.234542 2.445261 0.000000 9 H 2.097788 3.569020 2.357895 0.000000 10 H 1.074997 3.365537 3.998515 3.057958 0.000000 11 H 1.073167 2.861650 3.562303 2.440090 1.825920 12 H 2.858259 1.825801 3.057998 3.971273 2.768804 13 H 4.323306 4.256179 2.450945 3.551849 4.686113 14 H 3.806515 3.744380 3.059068 3.993145 3.778485 15 H 2.700187 4.735518 4.040732 3.060755 2.526101 16 H 3.385805 5.144020 3.594075 2.450769 3.746609 11 12 13 14 15 11 H 0.000000 12 H 3.344720 0.000000 13 H 5.115913 3.739394 0.000000 14 H 4.701799 2.513928 1.809873 0.000000 15 H 3.751154 3.785662 3.399852 2.872615 0.000000 16 H 4.255668 4.683583 2.866891 3.386030 1.810416 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 -1.300373 1.186153 0.202986 2 6 0 -1.308847 -0.019344 -0.445583 3 6 0 -1.216265 -1.236067 0.195742 4 6 0 1.280220 -1.192186 0.195165 5 6 0 1.296268 0.027579 -0.449551 6 6 0 1.247995 1.235035 0.192486 7 1 0 -1.485087 2.102227 -0.324649 8 1 0 -1.197636 -0.012976 -1.517373 9 1 0 1.159956 0.024761 -1.518713 10 1 0 1.369841 1.285450 1.259365 11 1 0 1.376009 2.154032 -0.346721 12 1 0 -1.398211 1.222362 1.272800 13 1 0 -1.385153 -2.152761 -0.336996 14 1 0 -1.393539 -1.291497 1.254793 15 1 0 1.478581 -1.238295 1.251015 16 1 0 1.481256 -2.100330 -0.340995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4569059 3.2736112 2.1834708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9862726801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.575348825 A.U. after 13 cycles Convg = 0.3960D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002865354 0.009687667 0.006026244 2 6 -0.007168275 -0.011941097 -0.013268016 3 6 0.009915163 0.006200933 0.009427515 4 6 -0.011203168 -0.005702795 -0.010357594 5 6 0.016581716 0.000870143 0.011489978 6 6 -0.009073207 0.003079034 -0.006246163 7 1 0.003218329 0.002141672 0.003552811 8 1 -0.003881473 -0.002830722 -0.005686956 9 1 0.005750271 0.002077026 0.004310172 10 1 -0.001082864 -0.000274585 0.000254848 11 1 -0.003184087 -0.001172901 -0.003549436 12 1 -0.000394859 -0.000073127 0.001025061 13 1 0.002575370 0.001566794 0.005320802 14 1 0.002473268 0.000616304 0.002801560 15 1 -0.002417333 -0.001970017 -0.002349491 16 1 -0.004974204 -0.002274328 -0.002751335 ------------------------------------------------------------------- Cartesian Forces: Max 0.016581716 RMS 0.006137228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011824124 RMS 0.003796327 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 --- -0.15586 0.00591 0.01163 0.01757 0.01923 Eigenvalues --- 0.02214 0.03480 0.04696 0.05516 0.05598 Eigenvalues --- 0.05697 0.06062 0.06419 0.07179 0.07556 Eigenvalues --- 0.07687 0.07754 0.07883 0.07960 0.08440 Eigenvalues --- 0.08774 0.09593 0.13018 0.13993 0.15701 Eigenvalues --- 0.15740 0.17859 0.25661 0.34419 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34465 0.34598 0.35200 0.38898 0.40782 Eigenvalues --- 0.41757 0.465231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 1 0.60172 -0.55619 -0.16454 0.15500 0.14356 D20 D36 R10 D42 A10 1 -0.14200 0.13811 0.13631 0.12944 0.12684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 -0.12138 0.00892 -0.15586 2 R2 -0.65224 0.60172 0.00054 0.00591 3 R3 0.00483 0.00467 -0.02811 0.01163 4 R4 0.00374 0.00378 -0.00041 0.01757 5 R5 -0.04596 0.14356 0.00095 0.01923 6 R6 0.00078 -0.02271 0.00376 0.02214 7 R7 0.52484 -0.55619 -0.00016 0.03480 8 R8 -0.00265 0.00701 0.00038 0.04696 9 R9 -0.00175 0.00218 0.01044 0.05516 10 R10 -0.04833 0.13631 0.00233 0.05598 11 R11 -0.00176 0.00211 -0.00276 0.05697 12 R12 -0.00265 0.00647 0.00100 0.06062 13 R13 0.05097 -0.11632 0.00095 0.06419 14 R14 0.00077 -0.02655 0.00058 0.07179 15 R15 0.00374 0.00356 0.00018 0.07556 16 R16 0.00483 0.00495 -0.00036 0.07687 17 A1 0.10851 -0.10585 0.00190 0.07754 18 A2 -0.01681 0.00520 -0.00005 0.07883 19 A3 -0.00943 0.01862 0.00001 0.07960 20 A4 0.01499 0.03852 -0.00022 0.08440 21 A5 0.01918 -0.03119 -0.00050 0.08774 22 A6 -0.01792 0.00700 0.00009 0.09593 23 A7 0.00302 0.05997 -0.00154 0.13018 24 A8 -0.00925 -0.03728 0.00850 0.13993 25 A9 0.00729 -0.01795 0.00100 0.15701 26 A10 -0.13592 0.12684 0.00068 0.15740 27 A11 0.03015 -0.03297 -0.00038 0.17859 28 A12 0.01574 -0.02784 0.00480 0.25661 29 A13 -0.02550 0.04499 -0.00112 0.34419 30 A14 0.01550 -0.01770 -0.00004 0.34436 31 A15 0.01949 -0.00835 -0.00001 0.34436 32 A16 -0.10878 0.11306 -0.00026 0.34438 33 A17 0.00617 -0.01642 0.00007 0.34440 34 A18 -0.03362 0.04970 0.00001 0.34441 35 A19 0.01360 -0.02758 0.00002 0.34441 36 A20 0.02708 -0.02890 -0.00144 0.34465 37 A21 0.01889 -0.00790 0.00006 0.34598 38 A22 -0.00126 0.06799 -0.00295 0.35200 39 A23 0.00930 -0.03299 -0.00139 0.38898 40 A24 -0.00726 -0.03143 -0.00104 0.40782 41 A25 0.09806 -0.09419 0.00349 0.41757 42 A26 0.01261 -0.02721 -0.01131 0.46523 43 A27 0.03106 0.02112 0.000001000.00000 44 A28 -0.00839 0.01258 0.000001000.00000 45 A29 -0.01829 0.01173 0.000001000.00000 46 A30 -0.01690 0.00678 0.000001000.00000 47 D1 0.08470 -0.08129 0.000001000.00000 48 D2 0.07781 -0.10603 0.000001000.00000 49 D3 0.16734 -0.10092 0.000001000.00000 50 D4 0.16046 -0.12566 0.000001000.00000 51 D5 -0.00016 0.01509 0.000001000.00000 52 D6 -0.00705 -0.00966 0.000001000.00000 53 D7 0.00515 -0.00735 0.000001000.00000 54 D8 -0.00129 -0.00439 0.000001000.00000 55 D9 0.00720 -0.00969 0.000001000.00000 56 D10 -0.00082 0.00343 0.000001000.00000 57 D11 -0.00726 0.00640 0.000001000.00000 58 D12 0.00123 0.00110 0.000001000.00000 59 D13 0.01045 -0.00403 0.000001000.00000 60 D14 0.00402 -0.00106 0.000001000.00000 61 D15 0.01250 -0.00636 0.000001000.00000 62 D16 0.04110 -0.03854 0.000001000.00000 63 D17 0.15032 -0.16454 0.000001000.00000 64 D18 -0.01849 0.01093 0.000001000.00000 65 D19 0.04617 -0.01600 0.000001000.00000 66 D20 0.15539 -0.14200 0.000001000.00000 67 D21 -0.01342 0.03347 0.000001000.00000 68 D22 0.00122 0.00092 0.000001000.00000 69 D23 -0.00927 -0.00342 0.000001000.00000 70 D24 0.00238 -0.00159 0.000001000.00000 71 D25 -0.00448 0.00486 0.000001000.00000 72 D26 -0.01496 0.00052 0.000001000.00000 73 D27 -0.00331 0.00235 0.000001000.00000 74 D28 0.01331 0.00365 0.000001000.00000 75 D29 0.00283 -0.00069 0.000001000.00000 76 D30 0.01448 0.00114 0.000001000.00000 77 D31 -0.04313 0.03145 0.000001000.00000 78 D32 -0.04702 0.01456 0.000001000.00000 79 D33 0.01177 -0.01182 0.000001000.00000 80 D34 0.00787 -0.02871 0.000001000.00000 81 D35 -0.14543 0.15500 0.000001000.00000 82 D36 -0.14932 0.13811 0.000001000.00000 83 D37 -0.07096 0.08103 0.000001000.00000 84 D38 0.00075 -0.00491 0.000001000.00000 85 D39 -0.16537 0.11264 0.000001000.00000 86 D40 -0.06530 0.09783 0.000001000.00000 87 D41 0.00640 0.01189 0.000001000.00000 88 D42 -0.15972 0.12944 0.000001000.00000 RFO step: Lambda0=5.092520702D-04 Lambda=-2.46070864D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.06080404 RMS(Int)= 0.00170781 Iteration 2 RMS(Cart)= 0.00237972 RMS(Int)= 0.00046794 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00046792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58688 -0.00736 0.00000 -0.00311 -0.00312 2.58376 R2 4.81664 -0.00248 0.00000 -0.18833 -0.18826 4.62839 R3 2.02801 -0.00107 0.00000 -0.00211 -0.00211 2.02590 R4 2.03124 -0.00092 0.00000 -0.00172 -0.00172 2.02953 R5 2.60500 -0.00040 0.00000 -0.00556 -0.00564 2.59937 R6 2.03630 -0.00193 0.00000 -0.00116 -0.00116 2.03514 R7 4.71840 -0.01182 0.00000 -0.16504 -0.16511 4.55329 R8 2.02885 -0.00088 0.00000 -0.00260 -0.00260 2.02624 R9 2.03186 -0.00061 0.00000 -0.00200 -0.00200 2.02986 R10 2.60737 -0.00217 0.00000 -0.00788 -0.00782 2.59955 R11 2.03204 -0.00068 0.00000 -0.00211 -0.00211 2.02993 R12 2.02880 -0.00091 0.00000 -0.00261 -0.00261 2.02620 R13 2.58588 -0.00731 0.00000 -0.00358 -0.00356 2.58233 R14 2.03678 -0.00218 0.00000 -0.00142 -0.00142 2.03537 R15 2.03145 -0.00096 0.00000 -0.00200 -0.00200 2.02945 R16 2.02799 -0.00106 0.00000 -0.00198 -0.00198 2.02601 A1 1.59192 0.00426 0.00000 0.05599 0.05639 1.64832 A2 2.11496 -0.00017 0.00000 0.00156 0.00144 2.11640 A3 2.09514 0.00007 0.00000 -0.00160 -0.00084 2.09430 A4 1.72510 0.00001 0.00000 -0.01460 -0.01506 1.71003 A5 1.66539 -0.00616 0.00000 -0.04584 -0.04601 1.61939 A6 2.03188 0.00061 0.00000 0.00074 0.00007 2.03195 A7 2.16089 0.00099 0.00000 -0.01340 -0.01363 2.14726 A8 2.05488 -0.00098 0.00000 0.00485 0.00442 2.05930 A9 2.04994 -0.00069 0.00000 0.00002 -0.00038 2.04956 A10 1.62235 0.00473 0.00000 0.04138 0.04177 1.66412 A11 2.10855 -0.00071 0.00000 -0.00045 -0.00041 2.10815 A12 2.08595 0.00020 0.00000 0.00368 0.00422 2.09016 A13 1.74383 -0.00075 0.00000 -0.02330 -0.02362 1.72021 A14 1.73755 -0.00774 0.00000 -0.06502 -0.06523 1.67231 A15 2.00291 0.00199 0.00000 0.01596 0.01442 2.01734 A16 1.59807 0.00647 0.00000 0.05398 0.05464 1.65271 A17 1.75530 -0.00831 0.00000 -0.06928 -0.06967 1.68563 A18 1.74414 -0.00143 0.00000 -0.02756 -0.02803 1.71610 A19 2.08814 -0.00023 0.00000 0.00165 0.00255 2.09068 A20 2.10862 -0.00083 0.00000 -0.00151 -0.00135 2.10727 A21 2.00375 0.00228 0.00000 0.01684 0.01503 2.01878 A22 2.16569 0.00108 0.00000 -0.01495 -0.01530 2.15039 A23 2.04849 -0.00099 0.00000 0.00139 0.00103 2.04952 A24 2.05248 -0.00077 0.00000 0.00507 0.00465 2.05713 A25 1.59108 0.00350 0.00000 0.04893 0.04938 1.64046 A26 1.68116 -0.00636 0.00000 -0.04902 -0.04912 1.63203 A27 1.70899 0.00086 0.00000 -0.00393 -0.00441 1.70458 A28 2.09790 0.00022 0.00000 -0.00029 0.00034 2.09824 A29 2.11259 -0.00021 0.00000 0.00037 0.00011 2.11271 A30 2.03194 0.00054 0.00000 0.00057 0.00017 2.03210 D1 1.49843 -0.00912 0.00000 -0.08849 -0.08843 1.41000 D2 -1.43793 -0.00504 0.00000 -0.03916 -0.03914 -1.47707 D3 -3.02028 -0.00649 0.00000 -0.07070 -0.07052 -3.09081 D4 0.32654 -0.00241 0.00000 -0.02137 -0.02123 0.30531 D5 -0.19402 -0.00447 0.00000 -0.06799 -0.06803 -0.26206 D6 -3.13039 -0.00039 0.00000 -0.01866 -0.01874 3.13406 D7 -0.00541 0.00015 0.00000 0.00318 0.00303 -0.00238 D8 -2.10960 0.00000 0.00000 0.00094 0.00150 -2.10810 D9 2.11642 0.00064 0.00000 0.01172 0.01187 2.12829 D10 -2.13166 -0.00052 0.00000 -0.00763 -0.00776 -2.13942 D11 2.04733 -0.00067 0.00000 -0.00986 -0.00929 2.03804 D12 -0.00983 -0.00002 0.00000 0.00092 0.00108 -0.00875 D13 2.09478 0.00025 0.00000 0.00474 0.00393 2.09871 D14 -0.00941 0.00010 0.00000 0.00251 0.00241 -0.00701 D15 -2.06657 0.00074 0.00000 0.01329 0.01277 -2.05380 D16 -1.51023 0.00858 0.00000 0.09443 0.09428 -1.41595 D17 2.96854 0.00664 0.00000 0.09614 0.09603 3.06457 D18 0.28259 0.00242 0.00000 0.04395 0.04385 0.32644 D19 1.42667 0.00448 0.00000 0.04575 0.04577 1.47245 D20 -0.37775 0.00254 0.00000 0.04747 0.04753 -0.33022 D21 -3.06369 -0.00169 0.00000 -0.00472 -0.00465 -3.06834 D22 -0.00178 0.00006 0.00000 -0.00025 -0.00015 -0.00193 D23 2.10233 0.00015 0.00000 0.00419 0.00315 2.10548 D24 -2.12533 -0.00033 0.00000 -0.00685 -0.00635 -2.13168 D25 2.12725 0.00033 0.00000 0.00519 0.00492 2.13217 D26 -2.05182 0.00042 0.00000 0.00963 0.00822 -2.04360 D27 0.00370 -0.00006 0.00000 -0.00141 -0.00128 0.00242 D28 -2.10653 0.00002 0.00000 -0.00301 -0.00209 -2.10862 D29 -0.00242 0.00010 0.00000 0.00143 0.00121 -0.00121 D30 2.05310 -0.00038 0.00000 -0.00961 -0.00829 2.04481 D31 1.52832 -0.00852 0.00000 -0.09471 -0.09457 1.43375 D32 -1.41379 -0.00432 0.00000 -0.04474 -0.04479 -1.45859 D33 -0.27115 -0.00265 0.00000 -0.04637 -0.04633 -0.31749 D34 3.06992 0.00154 0.00000 0.00360 0.00344 3.07336 D35 -2.96515 -0.00634 0.00000 -0.09403 -0.09387 -3.05903 D36 0.37592 -0.00214 0.00000 -0.04407 -0.04410 0.33182 D37 -1.52021 0.00977 0.00000 0.09576 0.09553 -1.42468 D38 0.19031 0.00448 0.00000 0.06769 0.06768 0.25799 D39 3.01828 0.00663 0.00000 0.07025 0.07003 3.08832 D40 1.42148 0.00555 0.00000 0.04530 0.04516 1.46664 D41 3.13200 0.00025 0.00000 0.01722 0.01731 -3.13387 D42 -0.32321 0.00241 0.00000 0.01978 0.01966 -0.30355 Item Value Threshold Converged? Maximum Force 0.011824 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.152636 0.001800 NO RMS Displacement 0.060935 0.001200 NO Predicted change in Energy=-1.160259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828353 -2.620912 0.169855 2 6 0 -1.424060 -1.401897 0.000868 3 6 0 -0.889197 -0.408713 -0.786263 4 6 0 0.674035 0.374376 0.871677 5 6 0 0.293066 -0.539893 1.826305 6 6 0 0.756579 -1.824973 1.859006 7 1 0 -1.293042 -3.391132 0.753065 8 1 0 -2.211588 -1.125506 0.681479 9 1 0 -0.567334 -0.299610 2.428015 10 1 0 1.616327 -2.104416 1.279278 11 1 0 0.474117 -2.494808 2.647024 12 1 0 -0.044281 -2.932092 -0.494849 13 1 0 -1.420803 0.507967 -0.949958 14 1 0 -0.149742 -0.654499 -1.525592 15 1 0 1.562912 0.203070 0.293364 16 1 0 0.344800 1.393323 0.926461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367267 0.000000 3 C 2.410744 1.375525 0.000000 4 C 3.423664 2.883654 2.409500 0.000000 5 C 2.886529 2.650244 2.870622 1.375623 0.000000 6 C 2.449237 2.896007 3.422254 2.412212 1.366508 7 H 1.072058 2.130733 3.380451 4.250001 3.434697 8 H 2.100318 1.076951 2.101613 3.257705 2.815469 9 H 3.248978 2.800010 3.232195 2.101771 1.077069 10 H 2.733871 3.372213 3.663267 2.682995 2.120847 11 H 2.801553 3.435065 4.242390 3.379946 2.127922 12 H 1.073980 2.119203 2.676984 3.649123 3.350250 13 H 3.375627 2.133462 1.072242 2.779307 3.426805 14 H 2.683623 2.124281 1.074157 2.735707 3.382961 15 H 3.702469 3.403451 2.748220 1.074195 2.124714 16 H 4.250038 3.434944 2.775519 1.072218 2.133008 6 7 8 9 10 6 C 0.000000 7 H 2.806582 0.000000 8 H 3.268920 2.445795 0.000000 9 H 2.098391 3.590211 2.536940 0.000000 10 H 1.073937 3.224433 3.996069 3.057008 0.000000 11 H 1.072117 2.741045 3.598801 2.439565 1.824220 12 H 2.721714 1.824119 3.056913 3.968208 2.567138 13 H 4.251338 4.256710 2.440320 3.576491 4.584561 14 H 3.694175 3.740130 3.056832 3.991407 3.617810 15 H 2.685957 4.613684 4.020274 3.057347 2.509854 16 H 3.375890 5.060000 3.597171 2.439811 3.738374 11 12 13 14 15 11 H 0.000000 12 H 3.214237 0.000000 13 H 5.054271 3.733087 0.000000 14 H 4.602896 2.502195 1.816117 0.000000 15 H 3.742156 3.610206 3.246747 2.641441 0.000000 16 H 4.253777 4.569543 2.724363 3.232756 1.816951 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 -1.224978 1.202128 0.199287 2 6 0 -1.330196 0.001294 -0.445962 3 6 0 -1.199942 -1.208484 0.195553 4 6 0 1.209555 -1.205048 0.194243 5 6 0 1.320042 0.005132 -0.450424 6 6 0 1.224245 1.207118 0.192535 7 1 0 -1.377084 2.127766 -0.319718 8 1 0 -1.283565 -0.000125 -1.521903 9 1 0 1.253371 0.002538 -1.525425 10 1 0 1.292825 1.254378 1.263237 11 1 0 1.363913 2.129511 -0.335784 12 1 0 -1.274269 1.241672 1.271406 13 1 0 -1.358525 -2.128888 -0.331143 14 1 0 -1.308146 -1.260280 1.262990 15 1 0 1.333288 -1.255148 1.260110 16 1 0 1.365831 -2.124266 -0.335160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4895268 3.3965794 2.2468109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8112951296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.586711567 A.U. after 13 cycles Convg = 0.2834D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004653441 0.005483929 0.008404225 2 6 -0.005289490 -0.008256209 -0.010271016 3 6 0.010977949 0.008598361 0.010853322 4 6 -0.012504797 -0.003154331 -0.012716447 5 6 0.012445192 0.001231216 0.008323384 6 6 -0.009624909 -0.002057236 -0.005861548 7 1 0.001333931 0.000857070 0.001924692 8 1 -0.003208245 -0.002673815 -0.004452645 9 1 0.004628663 0.001394325 0.003762052 10 1 0.000057788 -0.000118112 0.000656650 11 1 -0.001637321 -0.000902099 -0.001536622 12 1 -0.000636811 -0.000682525 0.000038925 13 1 0.000905478 0.000963851 0.002141499 14 1 0.000901366 0.000388559 0.000957638 15 1 -0.000948406 -0.000518701 -0.001038082 16 1 -0.002053827 -0.000554283 -0.001186027 ------------------------------------------------------------------- Cartesian Forces: Max 0.012716447 RMS 0.005450060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010848046 RMS 0.002810022 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 --- -0.15438 0.00587 0.01058 0.01690 0.01938 Eigenvalues --- 0.02247 0.03623 0.04874 0.05508 0.05698 Eigenvalues --- 0.05783 0.06126 0.06454 0.06999 0.07393 Eigenvalues --- 0.07803 0.07883 0.07944 0.07968 0.08679 Eigenvalues --- 0.08987 0.09230 0.13605 0.14030 0.15529 Eigenvalues --- 0.15571 0.18137 0.25705 0.34423 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34468 0.34598 0.35210 0.38830 0.40719 Eigenvalues --- 0.41742 0.467201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 1 0.58287 -0.57883 -0.15199 0.14298 0.14217 D20 R10 D36 D42 D4 1 -0.13658 0.13495 0.13276 0.13210 -0.12913 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05399 -0.12200 0.00882 -0.15438 2 R2 -0.64597 0.58287 0.00021 0.00587 3 R3 0.00510 0.00444 -0.02190 0.01058 4 R4 0.00398 0.00365 -0.00007 0.01690 5 R5 -0.04527 0.14217 -0.00061 0.01938 6 R6 0.00096 -0.02268 0.00289 0.02247 7 R7 0.53123 -0.57883 -0.00010 0.03623 8 R8 -0.00238 0.00666 0.00018 0.04874 9 R9 -0.00152 0.00197 0.00109 0.05508 10 R10 -0.04778 0.13495 0.00071 0.05698 11 R11 -0.00152 0.00189 -0.00710 0.05783 12 R12 -0.00238 0.00612 0.00068 0.06126 13 R13 0.05138 -0.11704 0.00050 0.06454 14 R14 0.00095 -0.02655 0.00061 0.06999 15 R15 0.00399 0.00339 0.00003 0.07393 16 R16 0.00510 0.00472 0.00017 0.07803 17 A1 0.10540 -0.10158 0.00008 0.07883 18 A2 -0.01845 0.00614 -0.00011 0.07944 19 A3 -0.00873 0.01788 -0.00002 0.07968 20 A4 0.01621 0.03714 0.00023 0.08679 21 A5 0.02215 -0.03560 -0.00040 0.08987 22 A6 -0.01708 0.00707 0.00010 0.09230 23 A7 0.00417 0.05755 -0.00222 0.13605 24 A8 -0.00930 -0.03540 0.00509 0.14030 25 A9 0.00705 -0.01754 0.00059 0.15529 26 A10 -0.13753 0.12645 0.00111 0.15571 27 A11 0.02917 -0.03103 0.00037 0.18137 28 A12 0.01072 -0.02333 0.00524 0.25705 29 A13 -0.02448 0.04378 0.00003 0.34423 30 A14 0.01887 -0.02320 -0.00003 0.34436 31 A15 0.01738 -0.00439 0.00000 0.34436 32 A16 -0.11174 0.11487 -0.00015 0.34438 33 A17 0.00968 -0.02239 -0.00019 0.34440 34 A18 -0.03214 0.04799 -0.00001 0.34441 35 A19 0.00974 -0.02394 -0.00003 0.34441 36 A20 0.02691 -0.02770 -0.00026 0.34468 37 A21 0.01626 -0.00392 0.00002 0.34598 38 A22 -0.00102 0.06562 -0.00269 0.35210 39 A23 0.00945 -0.03240 -0.00033 0.38830 40 A24 -0.00691 -0.02996 -0.00039 0.40719 41 A25 0.09485 -0.09056 0.00236 0.41742 42 A26 0.01592 -0.03167 -0.00146 0.46720 43 A27 0.03206 0.02050 0.000001000.00000 44 A28 -0.00742 0.01147 0.000001000.00000 45 A29 -0.02031 0.01317 0.000001000.00000 46 A30 -0.01591 0.00665 0.000001000.00000 47 D1 0.08950 -0.09177 0.000001000.00000 48 D2 0.07972 -0.10979 0.000001000.00000 49 D3 0.17210 -0.11111 0.000001000.00000 50 D4 0.16231 -0.12913 0.000001000.00000 51 D5 0.00296 0.00692 0.000001000.00000 52 D6 -0.00683 -0.01110 0.000001000.00000 53 D7 0.00449 -0.00675 0.000001000.00000 54 D8 -0.00058 -0.00440 0.000001000.00000 55 D9 0.00828 -0.00821 0.000001000.00000 56 D10 -0.00223 0.00211 0.000001000.00000 57 D11 -0.00730 0.00445 0.000001000.00000 58 D12 0.00156 0.00065 0.000001000.00000 59 D13 0.00906 -0.00330 0.000001000.00000 60 D14 0.00399 -0.00095 0.000001000.00000 61 D15 0.01285 -0.00476 0.000001000.00000 62 D16 0.03630 -0.02713 0.000001000.00000 63 D17 0.14572 -0.15199 0.000001000.00000 64 D18 -0.02161 0.01667 0.000001000.00000 65 D19 0.04381 -0.01172 0.000001000.00000 66 D20 0.15322 -0.13658 0.000001000.00000 67 D21 -0.01410 0.03208 0.000001000.00000 68 D22 0.00132 0.00108 0.000001000.00000 69 D23 -0.00761 -0.00599 0.000001000.00000 70 D24 0.00474 -0.00521 0.000001000.00000 71 D25 -0.00623 0.00806 0.000001000.00000 72 D26 -0.01516 0.00098 0.000001000.00000 73 D27 -0.00282 0.00177 0.000001000.00000 74 D28 0.01114 0.00678 0.000001000.00000 75 D29 0.00222 -0.00029 0.000001000.00000 76 D30 0.01456 0.00050 0.000001000.00000 77 D31 -0.03867 0.02010 0.000001000.00000 78 D32 -0.04492 0.00988 0.000001000.00000 79 D33 0.01489 -0.01782 0.000001000.00000 80 D34 0.00864 -0.02803 0.000001000.00000 81 D35 -0.14100 0.14298 0.000001000.00000 82 D36 -0.14725 0.13276 0.000001000.00000 83 D37 -0.07626 0.09198 0.000001000.00000 84 D38 -0.00237 0.00284 0.000001000.00000 85 D39 -0.16986 0.12209 0.000001000.00000 86 D40 -0.06779 0.10199 0.000001000.00000 87 D41 0.00609 0.01285 0.000001000.00000 88 D42 -0.16140 0.13210 0.000001000.00000 RFO step: Lambda0=5.024637560D-04 Lambda=-1.80239868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05450651 RMS(Int)= 0.00215354 Iteration 2 RMS(Cart)= 0.00312437 RMS(Int)= 0.00027935 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00027933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58376 -0.00172 0.00000 0.01052 0.01050 2.59426 R2 4.62839 -0.00353 0.00000 -0.21540 -0.21545 4.41294 R3 2.02590 -0.00015 0.00000 0.00005 0.00005 2.02594 R4 2.02953 -0.00029 0.00000 -0.00054 -0.00054 2.02899 R5 2.59937 0.00303 0.00000 -0.00015 -0.00018 2.59918 R6 2.03514 -0.00115 0.00000 -0.00014 -0.00014 2.03501 R7 4.55329 -0.01085 0.00000 -0.15328 -0.15322 4.40007 R8 2.02624 0.00005 0.00000 -0.00007 -0.00007 2.02618 R9 2.02986 -0.00013 0.00000 -0.00073 -0.00073 2.02913 R10 2.59955 0.00250 0.00000 0.00032 0.00037 2.59992 R11 2.02993 -0.00014 0.00000 -0.00073 -0.00073 2.02921 R12 2.02620 0.00004 0.00000 0.00001 0.00001 2.02620 R13 2.58233 -0.00130 0.00000 0.01202 0.01203 2.59435 R14 2.03537 -0.00128 0.00000 -0.00010 -0.00010 2.03526 R15 2.02945 -0.00028 0.00000 -0.00061 -0.00061 2.02884 R16 2.02601 -0.00013 0.00000 0.00019 0.00019 2.02619 A1 1.64832 0.00292 0.00000 0.05553 0.05531 1.70363 A2 2.11640 -0.00028 0.00000 -0.00033 -0.00095 2.11545 A3 2.09430 0.00018 0.00000 -0.00321 -0.00266 2.09164 A4 1.71003 0.00106 0.00000 0.00128 0.00116 1.71119 A5 1.61939 -0.00431 0.00000 -0.03693 -0.03688 1.58251 A6 2.03195 0.00015 0.00000 -0.00327 -0.00348 2.02847 A7 2.14726 0.00161 0.00000 -0.00745 -0.00761 2.13965 A8 2.05930 -0.00153 0.00000 -0.00113 -0.00140 2.05791 A9 2.04956 -0.00064 0.00000 -0.00008 -0.00039 2.04917 A10 1.66412 0.00396 0.00000 0.03963 0.03955 1.70366 A11 2.10815 -0.00049 0.00000 0.00083 0.00064 2.10879 A12 2.09016 0.00003 0.00000 0.00082 0.00140 2.09157 A13 1.72021 0.00033 0.00000 -0.00445 -0.00462 1.71559 A14 1.67231 -0.00532 0.00000 -0.05229 -0.05225 1.62006 A15 2.01734 0.00077 0.00000 0.00407 0.00357 2.02091 A16 1.65271 0.00437 0.00000 0.04595 0.04598 1.69869 A17 1.68563 -0.00570 0.00000 -0.05703 -0.05706 1.62857 A18 1.71610 0.00037 0.00000 -0.00590 -0.00617 1.70993 A19 2.09068 -0.00001 0.00000 0.00056 0.00126 2.09194 A20 2.10727 -0.00049 0.00000 0.00121 0.00103 2.10830 A21 2.01878 0.00078 0.00000 0.00381 0.00319 2.02197 A22 2.15039 0.00172 0.00000 -0.00813 -0.00850 2.14190 A23 2.04952 -0.00089 0.00000 0.00075 0.00053 2.05004 A24 2.05713 -0.00142 0.00000 -0.00151 -0.00170 2.05543 A25 1.64046 0.00289 0.00000 0.05399 0.05380 1.69426 A26 1.63203 -0.00456 0.00000 -0.04111 -0.04101 1.59103 A27 1.70458 0.00130 0.00000 0.00836 0.00816 1.71274 A28 2.09824 0.00005 0.00000 -0.00372 -0.00320 2.09504 A29 2.11271 -0.00014 0.00000 0.00002 -0.00074 2.11197 A30 2.03210 0.00015 0.00000 -0.00341 -0.00350 2.02860 D1 1.41000 -0.00707 0.00000 -0.08394 -0.08407 1.32593 D2 -1.47707 -0.00436 0.00000 -0.04397 -0.04411 -1.52118 D3 -3.09081 -0.00400 0.00000 -0.04708 -0.04710 -3.13791 D4 0.30531 -0.00130 0.00000 -0.00711 -0.00713 0.29818 D5 -0.26206 -0.00380 0.00000 -0.07322 -0.07322 -0.33527 D6 3.13406 -0.00110 0.00000 -0.03325 -0.03325 3.10081 D7 -0.00238 -0.00005 0.00000 0.00124 0.00106 -0.00132 D8 -2.10810 0.00011 0.00000 0.00374 0.00427 -2.10383 D9 2.12829 0.00061 0.00000 0.01358 0.01412 2.14241 D10 -2.13942 -0.00058 0.00000 -0.01062 -0.01123 -2.15065 D11 2.03804 -0.00042 0.00000 -0.00812 -0.00802 2.03002 D12 -0.00875 0.00008 0.00000 0.00172 0.00183 -0.00693 D13 2.09871 -0.00008 0.00000 -0.00071 -0.00143 2.09728 D14 -0.00701 0.00008 0.00000 0.00179 0.00177 -0.00523 D15 -2.05380 0.00058 0.00000 0.01163 0.01162 -2.04218 D16 -1.41595 0.00646 0.00000 0.09169 0.09166 -1.32428 D17 3.06457 0.00367 0.00000 0.07164 0.07161 3.13618 D18 0.32644 0.00261 0.00000 0.05441 0.05441 0.38085 D19 1.47245 0.00364 0.00000 0.05179 0.05175 1.52420 D20 -0.33022 0.00086 0.00000 0.03174 0.03170 -0.29851 D21 -3.06834 -0.00021 0.00000 0.01451 0.01450 -3.05384 D22 -0.00193 0.00000 0.00000 -0.00027 -0.00016 -0.00209 D23 2.10548 -0.00015 0.00000 -0.00065 -0.00130 2.10418 D24 -2.13168 -0.00055 0.00000 -0.01070 -0.01076 -2.14244 D25 2.13217 0.00050 0.00000 0.00906 0.00926 2.14143 D26 -2.04360 0.00035 0.00000 0.00868 0.00812 -2.03548 D27 0.00242 -0.00005 0.00000 -0.00137 -0.00133 0.00108 D28 -2.10862 0.00018 0.00000 0.00085 0.00151 -2.10711 D29 -0.00121 0.00004 0.00000 0.00047 0.00038 -0.00084 D30 2.04481 -0.00036 0.00000 -0.00958 -0.00908 2.03573 D31 1.43375 -0.00677 0.00000 -0.09530 -0.09528 1.33847 D32 -1.45859 -0.00381 0.00000 -0.05355 -0.05353 -1.51211 D33 -0.31749 -0.00273 0.00000 -0.05625 -0.05627 -0.37376 D34 3.07336 0.00023 0.00000 -0.01450 -0.01451 3.05885 D35 -3.05903 -0.00370 0.00000 -0.07318 -0.07311 -3.13214 D36 0.33182 -0.00074 0.00000 -0.03142 -0.03136 0.30047 D37 -1.42468 0.00746 0.00000 0.09017 0.09022 -1.33446 D38 0.25799 0.00386 0.00000 0.07383 0.07379 0.33178 D39 3.08832 0.00414 0.00000 0.04636 0.04633 3.13464 D40 1.46664 0.00456 0.00000 0.04854 0.04864 1.51528 D41 -3.13387 0.00096 0.00000 0.03220 0.03221 -3.10166 D42 -0.30355 0.00124 0.00000 0.00473 0.00474 -0.29881 Item Value Threshold Converged? Maximum Force 0.010848 0.000450 NO RMS Force 0.002810 0.000300 NO Maximum Displacement 0.132662 0.001800 NO RMS Displacement 0.055387 0.001200 NO Predicted change in Energy=-8.328789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793348 -2.600812 0.211167 2 6 0 -1.430441 -1.406124 -0.015728 3 6 0 -0.866148 -0.394739 -0.757670 4 6 0 0.642525 0.360272 0.847133 5 6 0 0.307622 -0.534198 1.837405 6 6 0 0.717202 -1.844475 1.823454 7 1 0 -1.255548 -3.375581 0.790361 8 1 0 -2.263955 -1.151283 0.616711 9 1 0 -0.507150 -0.270109 2.490372 10 1 0 1.549805 -2.140805 1.213856 11 1 0 0.445199 -2.516636 2.613303 12 1 0 0.017270 -2.903235 -0.424648 13 1 0 -1.391468 0.525539 -0.921238 14 1 0 -0.086829 -0.619248 -1.461400 15 1 0 1.496003 0.172270 0.223195 16 1 0 0.312697 1.379451 0.893463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372826 0.000000 3 C 2.410540 1.375429 0.000000 4 C 3.351746 2.856898 2.328417 0.000000 5 C 2.850909 2.686116 2.851596 1.375818 0.000000 6 C 2.335225 2.861313 3.357221 2.412404 1.372872 7 H 1.072083 2.135212 3.381339 4.190763 3.407823 8 H 2.104350 1.076879 2.101225 3.284131 2.912713 9 H 3.272440 2.902332 3.270197 2.102229 1.077016 10 H 2.589856 3.306584 3.573862 2.685709 2.124387 11 H 2.703949 3.415123 4.193511 3.381552 2.133309 12 H 1.073695 2.122363 2.680277 3.557927 3.288392 13 H 3.378485 2.133726 1.072207 2.700292 3.408821 14 H 2.687609 2.124720 1.073768 2.611655 3.323393 15 H 3.596006 3.333540 2.619800 1.073810 2.125329 16 H 4.187046 3.409484 2.695119 1.072221 2.133800 6 7 8 9 10 6 C 0.000000 7 H 2.702463 0.000000 8 H 3.289991 2.448375 0.000000 9 H 2.102961 3.618576 2.715407 0.000000 10 H 1.073615 3.094192 3.985034 3.059421 0.000000 11 H 1.072216 2.636938 3.631815 2.443146 1.822046 12 H 2.581635 1.821928 3.059044 3.963043 2.369527 13 H 4.194853 4.262251 2.436853 3.613054 4.507672 14 H 3.596931 3.746158 3.056384 3.989370 3.485786 15 H 2.689726 4.525479 4.005487 3.057518 2.516868 16 H 3.379676 5.008028 3.622201 2.437892 3.745035 11 12 13 14 15 11 H 0.000000 12 H 3.092204 0.000000 13 H 5.012101 3.740004 0.000000 14 H 4.526184 2.510435 1.817799 0.000000 15 H 3.747936 3.473483 3.126022 2.443301 0.000000 16 H 4.260857 4.490667 2.631821 3.114450 1.818449 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 -1.154303 1.214579 0.194061 2 6 0 -1.346512 0.012711 -0.440934 3 6 0 -1.174380 -1.195877 0.192698 4 6 0 1.153953 -1.215678 0.191999 5 6 0 1.339503 -0.010329 -0.444854 6 6 0 1.180849 1.196575 0.189960 7 1 0 -1.298068 2.143980 -0.320630 8 1 0 -1.368404 0.009292 -1.517585 9 1 0 1.346903 -0.013638 -1.521839 10 1 0 1.204839 1.247103 1.262116 11 1 0 1.338738 2.119973 -0.331628 12 1 0 -1.164649 1.259768 1.266755 13 1 0 -1.337087 -2.118083 -0.329499 14 1 0 -1.227395 -1.249882 1.263796 15 1 0 1.215824 -1.269741 1.262661 16 1 0 1.294637 -2.140656 -0.331720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4940687 3.5318280 2.3019931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3069893333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594708551 A.U. after 12 cycles Convg = 0.6746D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005691017 0.005922833 0.009431672 2 6 -0.003022055 -0.005593106 -0.009348515 3 6 0.007985396 0.005399292 0.010495658 4 6 -0.011151655 -0.004048036 -0.008487084 5 6 0.011095343 0.001454719 0.004731979 6 6 -0.010757369 -0.001579601 -0.007146674 7 1 -0.000069910 0.000308995 0.000302356 8 1 -0.002186373 -0.002330914 -0.003489226 9 1 0.003842454 0.000864920 0.002720090 10 1 0.001246055 0.000494835 0.001759716 11 1 -0.000392034 -0.000040462 -0.000264628 12 1 -0.001660105 -0.001176673 -0.001229069 13 1 -0.000085169 0.000174345 0.000549292 14 1 -0.000182210 0.000032849 -0.000213689 15 1 0.000084586 0.000183146 0.000115245 16 1 -0.000437972 -0.000067144 0.000072877 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151655 RMS 0.004730070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006423034 RMS 0.001957734 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 --- -0.15397 0.00587 0.01240 0.01608 0.01953 Eigenvalues --- 0.02264 0.03750 0.05025 0.05386 0.05768 Eigenvalues --- 0.06080 0.06164 0.06478 0.06708 0.07116 Eigenvalues --- 0.07930 0.08010 0.08036 0.08074 0.08909 Eigenvalues --- 0.08968 0.09203 0.13992 0.14397 0.15367 Eigenvalues --- 0.15421 0.18482 0.25657 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34469 0.34598 0.35215 0.38748 0.40673 Eigenvalues --- 0.41704 0.468311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 D35 1 0.58503 -0.58008 0.14813 -0.14227 -0.13908 R10 D20 D42 D36 D4 1 -0.13532 0.13490 -0.13198 -0.13085 0.12962 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05427 0.12121 -0.00494 -0.15397 2 R2 -0.63656 -0.58008 0.00005 0.00587 3 R3 0.00540 -0.00444 -0.01583 0.01240 4 R4 0.00428 -0.00368 0.00004 0.01608 5 R5 -0.04466 -0.14227 -0.00046 0.01953 6 R6 0.00117 0.02256 0.00178 0.02264 7 R7 0.54051 0.58503 -0.00006 0.03750 8 R8 -0.00210 -0.00664 0.00009 0.05025 9 R9 -0.00123 -0.00196 0.00083 0.05386 10 R10 -0.04717 -0.13532 -0.00007 0.05768 11 R11 -0.00123 -0.00188 -0.00333 0.06080 12 R12 -0.00210 -0.00612 0.00099 0.06164 13 R13 0.05151 0.11608 -0.00099 0.06478 14 R14 0.00116 0.02640 0.00037 0.06708 15 R15 0.00429 -0.00341 0.00001 0.07116 16 R16 0.00539 -0.00475 -0.00003 0.07930 17 A1 0.10111 0.10195 -0.00029 0.08010 18 A2 -0.02186 -0.00843 0.00008 0.08036 19 A3 -0.00943 -0.01819 0.00009 0.08074 20 A4 0.01813 -0.03687 0.00011 0.08909 21 A5 0.02576 0.03646 -0.00023 0.08968 22 A6 -0.01708 -0.00761 -0.00020 0.09203 23 A7 0.00515 -0.05675 0.00402 0.13992 24 A8 -0.00882 0.03456 -0.00153 0.14397 25 A9 0.00678 0.01717 0.00028 0.15367 26 A10 -0.14006 -0.12237 0.00137 0.15421 27 A11 0.03060 0.03091 0.00077 0.18482 28 A12 0.00729 0.02096 0.00282 0.25657 29 A13 -0.02412 -0.04515 0.00018 0.34424 30 A14 0.02322 0.02336 0.00000 0.34436 31 A15 0.01641 0.00337 -0.00002 0.34436 32 A16 -0.11521 -0.11103 -0.00005 0.34438 33 A17 0.01434 0.02270 -0.00015 0.34440 34 A18 -0.03139 -0.04928 -0.00002 0.34441 35 A19 0.00685 0.02181 -0.00002 0.34441 36 A20 0.02847 0.02761 -0.00003 0.34469 37 A21 0.01491 0.00282 0.00003 0.34598 38 A22 -0.00052 -0.06479 -0.00164 0.35215 39 A23 0.00939 0.03183 -0.00073 0.38748 40 A24 -0.00622 0.02943 -0.00033 0.40673 41 A25 0.09077 0.09126 0.00110 0.41704 42 A26 0.02002 0.03256 -0.00334 0.46831 43 A27 0.03331 -0.02050 0.000001000.00000 44 A28 -0.00791 -0.01144 0.000001000.00000 45 A29 -0.02416 -0.01605 0.000001000.00000 46 A30 -0.01580 -0.00704 0.000001000.00000 47 D1 0.09527 0.09317 0.000001000.00000 48 D2 0.08198 0.10933 0.000001000.00000 49 D3 0.17736 0.11347 0.000001000.00000 50 D4 0.16407 0.12962 0.000001000.00000 51 D5 0.00747 -0.00598 0.000001000.00000 52 D6 -0.00582 0.01017 0.000001000.00000 53 D7 0.00393 0.00657 0.000001000.00000 54 D8 0.00007 0.00427 0.000001000.00000 55 D9 0.00954 0.00781 0.000001000.00000 56 D10 -0.00377 -0.00148 0.000001000.00000 57 D11 -0.00764 -0.00378 0.000001000.00000 58 D12 0.00183 -0.00024 0.000001000.00000 59 D13 0.00779 0.00335 0.000001000.00000 60 D14 0.00392 0.00105 0.000001000.00000 61 D15 0.01340 0.00459 0.000001000.00000 62 D16 0.02850 0.02334 0.000001000.00000 63 D17 0.13965 0.14813 0.000001000.00000 64 D18 -0.02633 -0.01786 0.000001000.00000 65 D19 0.03926 0.01010 0.000001000.00000 66 D20 0.15041 0.13490 0.000001000.00000 67 D21 -0.01557 -0.03110 0.000001000.00000 68 D22 0.00139 -0.00134 0.000001000.00000 69 D23 -0.00554 0.00911 0.000001000.00000 70 D24 0.00807 0.00954 0.000001000.00000 71 D25 -0.00921 -0.01234 0.000001000.00000 72 D26 -0.01613 -0.00189 0.000001000.00000 73 D27 -0.00252 -0.00146 0.000001000.00000 74 D28 0.00878 -0.01030 0.000001000.00000 75 D29 0.00185 0.00015 0.000001000.00000 76 D30 0.01547 0.00058 0.000001000.00000 77 D31 -0.03094 -0.01612 0.000001000.00000 78 D32 -0.04051 -0.00789 0.000001000.00000 79 D33 0.01972 0.01907 0.000001000.00000 80 D34 0.01014 0.02730 0.000001000.00000 81 D35 -0.13494 -0.13908 0.000001000.00000 82 D36 -0.14451 -0.13085 0.000001000.00000 83 D37 -0.08277 -0.09375 0.000001000.00000 84 D38 -0.00698 -0.00365 0.000001000.00000 85 D39 -0.17502 -0.12404 0.000001000.00000 86 D40 -0.07071 -0.10169 0.000001000.00000 87 D41 0.00507 -0.01159 0.000001000.00000 88 D42 -0.16297 -0.13198 0.000001000.00000 RFO step: Lambda0=1.586505987D-04 Lambda=-1.11451683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.04925293 RMS(Int)= 0.00256429 Iteration 2 RMS(Cart)= 0.00368146 RMS(Int)= 0.00037144 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00037142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59426 -0.00180 0.00000 0.00819 0.00813 2.60240 R2 4.41294 -0.00314 0.00000 -0.21955 -0.21965 4.19329 R3 2.02594 -0.00003 0.00000 0.00041 0.00041 2.02635 R4 2.02899 -0.00019 0.00000 -0.00047 -0.00047 2.02852 R5 2.59918 0.00060 0.00000 -0.00385 -0.00386 2.59532 R6 2.03501 -0.00091 0.00000 -0.00033 -0.00033 2.03468 R7 4.40007 -0.00642 0.00000 -0.15438 -0.15428 4.24579 R8 2.02618 0.00011 0.00000 0.00040 0.00040 2.02658 R9 2.02913 0.00000 0.00000 -0.00023 -0.00023 2.02890 R10 2.59992 -0.00020 0.00000 -0.00515 -0.00510 2.59482 R11 2.02921 -0.00003 0.00000 -0.00032 -0.00032 2.02889 R12 2.02620 0.00007 0.00000 0.00033 0.00033 2.02654 R13 2.59435 -0.00198 0.00000 0.00810 0.00813 2.60248 R14 2.03526 -0.00105 0.00000 -0.00049 -0.00049 2.03477 R15 2.02884 -0.00017 0.00000 -0.00046 -0.00046 2.02838 R16 2.02619 -0.00007 0.00000 0.00032 0.00032 2.02652 A1 1.70363 0.00197 0.00000 0.05538 0.05506 1.75869 A2 2.11545 -0.00058 0.00000 -0.00647 -0.00793 2.10752 A3 2.09164 0.00000 0.00000 -0.00676 -0.00699 2.08465 A4 1.71119 0.00167 0.00000 0.01711 0.01718 1.72837 A5 1.58251 -0.00204 0.00000 -0.01605 -0.01581 1.56670 A6 2.02847 0.00003 0.00000 -0.00610 -0.00638 2.02208 A7 2.13965 0.00048 0.00000 -0.01250 -0.01266 2.12699 A8 2.05791 -0.00098 0.00000 -0.00178 -0.00204 2.05587 A9 2.04917 0.00002 0.00000 0.00417 0.00384 2.05301 A10 1.70366 0.00280 0.00000 0.04330 0.04311 1.74677 A11 2.10879 -0.00054 0.00000 -0.00276 -0.00350 2.10528 A12 2.09157 -0.00007 0.00000 -0.00227 -0.00173 2.08984 A13 1.71559 0.00099 0.00000 0.01308 0.01292 1.72851 A14 1.62006 -0.00316 0.00000 -0.04129 -0.04112 1.57894 A15 2.02091 0.00032 0.00000 -0.00155 -0.00152 2.01939 A16 1.69869 0.00282 0.00000 0.04690 0.04680 1.74549 A17 1.62857 -0.00341 0.00000 -0.04560 -0.04541 1.58316 A18 1.70993 0.00127 0.00000 0.01421 0.01393 1.72386 A19 2.09194 -0.00002 0.00000 -0.00258 -0.00204 2.08989 A20 2.10830 -0.00059 0.00000 -0.00242 -0.00320 2.10510 A21 2.02197 0.00030 0.00000 -0.00173 -0.00169 2.02027 A22 2.14190 0.00057 0.00000 -0.01324 -0.01367 2.12823 A23 2.05004 -0.00023 0.00000 0.00404 0.00379 2.05383 A24 2.05543 -0.00083 0.00000 -0.00135 -0.00152 2.05391 A25 1.69426 0.00258 0.00000 0.05904 0.05882 1.75308 A26 1.59103 -0.00235 0.00000 -0.02089 -0.02061 1.57042 A27 1.71274 0.00135 0.00000 0.01968 0.01960 1.73234 A28 2.09504 -0.00021 0.00000 -0.00819 -0.00841 2.08664 A29 2.11197 -0.00043 0.00000 -0.00565 -0.00727 2.10470 A30 2.02860 0.00008 0.00000 -0.00599 -0.00624 2.02236 D1 1.32593 -0.00510 0.00000 -0.08819 -0.08828 1.23764 D2 -1.52118 -0.00323 0.00000 -0.04915 -0.04928 -1.57046 D3 -3.13791 -0.00196 0.00000 -0.03297 -0.03320 3.11208 D4 0.29818 -0.00009 0.00000 0.00607 0.00581 0.30398 D5 -0.33527 -0.00389 0.00000 -0.10076 -0.10059 -0.43587 D6 3.10081 -0.00202 0.00000 -0.06172 -0.06159 3.03922 D7 -0.00132 -0.00012 0.00000 0.00020 0.00001 -0.00130 D8 -2.10383 0.00021 0.00000 0.00605 0.00639 -2.09744 D9 2.14241 0.00040 0.00000 0.01382 0.01465 2.15705 D10 -2.15065 -0.00044 0.00000 -0.01155 -0.01249 -2.16314 D11 2.03002 -0.00011 0.00000 -0.00570 -0.00611 2.02391 D12 -0.00693 0.00008 0.00000 0.00207 0.00214 -0.00478 D13 2.09728 -0.00027 0.00000 -0.00418 -0.00469 2.09259 D14 -0.00523 0.00006 0.00000 0.00167 0.00169 -0.00354 D15 -2.04218 0.00025 0.00000 0.00944 0.00995 -2.03223 D16 -1.32428 0.00470 0.00000 0.09437 0.09435 -1.22993 D17 3.13618 0.00185 0.00000 0.05131 0.05138 -3.09563 D18 0.38085 0.00265 0.00000 0.07133 0.07134 0.45220 D19 1.52420 0.00268 0.00000 0.05459 0.05448 1.57869 D20 -0.29851 -0.00017 0.00000 0.01152 0.01151 -0.28700 D21 -3.05384 0.00063 0.00000 0.03154 0.03148 -3.02237 D22 -0.00209 -0.00004 0.00000 -0.00020 -0.00004 -0.00212 D23 2.10418 -0.00028 0.00000 -0.00448 -0.00499 2.09920 D24 -2.14244 -0.00043 0.00000 -0.01280 -0.01340 -2.15584 D25 2.14143 0.00037 0.00000 0.01148 0.01221 2.15364 D26 -2.03548 0.00013 0.00000 0.00720 0.00726 -2.02822 D27 0.00108 -0.00002 0.00000 -0.00112 -0.00116 -0.00007 D28 -2.10711 0.00023 0.00000 0.00383 0.00447 -2.10264 D29 -0.00084 -0.00001 0.00000 -0.00045 -0.00048 -0.00132 D30 2.03573 -0.00016 0.00000 -0.00877 -0.00889 2.02683 D31 1.33847 -0.00507 0.00000 -0.10045 -0.10035 1.23812 D32 -1.51211 -0.00296 0.00000 -0.05852 -0.05839 -1.57050 D33 -0.37376 -0.00275 0.00000 -0.07450 -0.07449 -0.44824 D34 3.05885 -0.00065 0.00000 -0.03257 -0.03253 3.02632 D35 -3.13214 -0.00189 0.00000 -0.05384 -0.05383 3.09722 D36 0.30047 0.00021 0.00000 -0.01190 -0.01187 0.28860 D37 -1.33446 0.00522 0.00000 0.09375 0.09381 -1.24064 D38 0.33178 0.00397 0.00000 0.10285 0.10264 0.43442 D39 3.13464 0.00204 0.00000 0.03334 0.03350 -3.11504 D40 1.51528 0.00321 0.00000 0.05254 0.05268 1.56797 D41 -3.10166 0.00196 0.00000 0.06163 0.06151 -3.04016 D42 -0.29881 0.00003 0.00000 -0.00787 -0.00763 -0.30643 Item Value Threshold Converged? Maximum Force 0.006423 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.137287 0.001800 NO RMS Displacement 0.050100 0.001200 NO Predicted change in Energy=-5.799088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759602 -2.578347 0.252310 2 6 0 -1.434936 -1.413145 -0.035290 3 6 0 -0.843338 -0.383654 -0.725466 4 6 0 0.610622 0.344855 0.824787 5 6 0 0.327066 -0.527506 1.846571 6 6 0 0.674246 -1.858793 1.785362 7 1 0 -1.230131 -3.360012 0.815717 8 1 0 -2.313375 -1.185860 0.544350 9 1 0 -0.434501 -0.241106 2.551833 10 1 0 1.493122 -2.164302 1.162278 11 1 0 0.420651 -2.526256 2.585485 12 1 0 0.062456 -2.878886 -0.369129 13 1 0 -1.373780 0.531497 -0.902140 14 1 0 -0.034036 -0.590443 -1.399989 15 1 0 1.434233 0.143903 0.166010 16 1 0 0.294738 1.368340 0.877047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377130 0.000000 3 C 2.404109 1.373384 0.000000 4 C 3.278774 2.831008 2.246777 0.000000 5 C 2.815754 2.725878 2.829472 1.373121 0.000000 6 C 2.218992 2.821706 3.283802 2.404749 1.377173 7 H 1.072299 2.134584 3.373954 4.136967 3.392730 8 H 2.106779 1.076706 2.101660 3.312324 3.016810 9 H 3.294874 3.011271 3.305776 2.101980 1.076756 10 H 2.464597 3.251450 3.491895 2.681152 2.122980 11 H 2.615227 3.398629 4.141353 3.373341 2.133015 12 H 1.073447 2.121798 2.678362 3.481153 3.241656 13 H 3.373589 2.129977 1.072419 2.637226 3.401438 14 H 2.684828 2.121736 1.073645 2.497998 3.267187 15 H 3.497286 3.270635 2.502074 1.073640 2.121531 16 H 4.132586 3.400116 2.633011 1.072397 2.129613 6 7 8 9 10 6 C 0.000000 7 H 2.611613 0.000000 8 H 3.304365 2.444176 0.000000 9 H 2.105637 3.657144 2.907355 0.000000 10 H 1.073372 2.994317 3.978518 3.057004 0.000000 11 H 1.072387 2.559748 3.665759 2.440150 1.818440 12 H 2.461038 1.818274 3.057017 3.966972 2.214191 13 H 4.138908 4.256232 2.434027 3.661842 4.443903 14 H 3.500977 3.743062 3.054564 3.987393 3.372604 15 H 2.685270 4.449537 3.994493 3.054922 2.514722 16 H 3.373937 4.968531 3.665635 2.434545 3.741261 11 12 13 14 15 11 H 0.000000 12 H 2.997064 0.000000 13 H 4.973265 3.738661 0.000000 14 H 4.454000 2.511764 1.817008 0.000000 15 H 3.743122 3.362351 3.029209 2.268795 0.000000 16 H 4.254702 4.432363 2.578714 3.021559 1.817489 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 -1.095808 1.212678 0.187867 2 6 0 -1.364584 0.012912 -0.432462 3 6 0 -1.135506 -1.191103 0.187259 4 6 0 1.111173 -1.212110 0.187663 5 6 0 1.361162 -0.013851 -0.434546 6 6 0 1.123093 1.192609 0.185441 7 1 0 -1.256236 2.141914 -0.322632 8 1 0 -1.459224 0.012408 -1.505001 9 1 0 1.447989 -0.016155 -1.507792 10 1 0 1.124341 1.246329 1.257468 11 1 0 1.303369 2.115796 -0.329573 12 1 0 -1.089789 1.262561 1.260137 13 1 0 -1.312484 -2.113941 -0.329588 14 1 0 -1.144977 -1.248596 1.259322 15 1 0 1.123732 -1.268392 1.259753 16 1 0 1.266110 -2.138743 -0.329425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5296826 3.6628556 2.3574052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0427496232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600157578 A.U. after 12 cycles Convg = 0.7457D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006632727 0.002711469 0.009678183 2 6 -0.002112622 -0.001465613 -0.006791412 3 6 0.002916875 0.003063689 0.005547773 4 6 -0.006161828 -0.001025051 -0.003680410 5 6 0.006691791 0.002716897 0.002376288 6 6 -0.009046904 -0.004584643 -0.006549091 7 1 -0.000672425 -0.000484045 -0.000721564 8 1 -0.001205424 -0.001495657 -0.002457577 9 1 0.002704069 0.000617213 0.001604387 10 1 0.002391252 0.000773652 0.002861167 11 1 0.000641109 0.000011058 0.000546259 12 1 -0.002538006 -0.001807180 -0.002333443 13 1 -0.000299475 0.000067963 -0.000339864 14 1 -0.001123779 -0.000243727 -0.001033764 15 1 0.000820266 0.000768358 0.001033041 16 1 0.000362376 0.000375618 0.000260025 ------------------------------------------------------------------- Cartesian Forces: Max 0.009678183 RMS 0.003413781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003677284 RMS 0.001191815 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 --- -0.15413 0.00586 0.01396 0.01513 0.01972 Eigenvalues --- 0.02307 0.03896 0.05121 0.05194 0.06003 Eigenvalues --- 0.06099 0.06233 0.06379 0.06785 0.06809 Eigenvalues --- 0.07954 0.08125 0.08152 0.08201 0.08717 Eigenvalues --- 0.09319 0.09515 0.14140 0.15104 0.15173 Eigenvalues --- 0.15259 0.18826 0.25621 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34470 0.34598 0.35230 0.38685 0.40640 Eigenvalues --- 0.41656 0.469051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 D35 1 0.59424 -0.57653 -0.14871 0.14198 0.13953 R10 D20 D42 D36 D4 1 0.13497 -0.13452 0.13077 0.13020 -0.12887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 -0.12139 -0.00034 -0.15413 2 R2 -0.62527 0.59424 0.00004 0.00586 3 R3 0.00559 0.00439 -0.00920 0.01396 4 R4 0.00449 0.00371 0.00037 0.01513 5 R5 -0.04405 0.14198 -0.00040 0.01972 6 R6 0.00133 -0.02249 -0.00145 0.02307 7 R7 0.55074 -0.57653 0.00001 0.03896 8 R8 -0.00193 0.00661 0.00008 0.05121 9 R9 -0.00104 0.00201 0.00055 0.05194 10 R10 -0.04635 0.13497 -0.00001 0.06003 11 R11 -0.00104 0.00193 -0.00059 0.06099 12 R12 -0.00193 0.00608 0.00002 0.06233 13 R13 0.05149 -0.11641 0.00033 0.06379 14 R14 0.00132 -0.02633 0.00049 0.06785 15 R15 0.00450 0.00344 0.00138 0.06809 16 R16 0.00559 0.00470 -0.00006 0.07954 17 A1 0.09735 -0.10665 -0.00025 0.08125 18 A2 -0.02687 0.01264 0.00072 0.08152 19 A3 -0.01246 0.02071 0.00028 0.08201 20 A4 0.01921 0.03587 0.00004 0.08717 21 A5 0.02837 -0.03547 0.00013 0.09319 22 A6 -0.01856 0.00962 0.00099 0.09515 23 A7 0.00621 0.05600 0.00252 0.14140 24 A8 -0.00802 -0.03341 -0.00006 0.15104 25 A9 0.00633 -0.01639 -0.00022 0.15173 26 A10 -0.14306 0.11542 0.00097 0.15259 27 A11 0.03497 -0.03298 0.00066 0.18826 28 A12 0.00586 -0.02041 0.00422 0.25621 29 A13 -0.02462 0.04617 0.00009 0.34424 30 A14 0.02656 -0.01985 0.00000 0.34436 31 A15 0.01658 -0.00375 -0.00001 0.34436 32 A16 -0.11861 0.10344 -0.00011 0.34438 33 A17 0.01799 -0.01895 -0.00032 0.34441 34 A18 -0.03183 0.05043 -0.00002 0.34441 35 A19 0.00562 -0.02128 -0.00019 0.34441 36 A20 0.03272 -0.02962 0.00039 0.34470 37 A21 0.01487 -0.00309 -0.00001 0.34598 38 A22 0.00041 0.06380 -0.00207 0.35230 39 A23 0.00902 -0.03078 -0.00033 0.38685 40 A24 -0.00537 -0.02848 0.00058 0.40640 41 A25 0.08723 -0.09642 -0.00102 0.41656 42 A26 0.02314 -0.03139 0.00124 0.46905 43 A27 0.03374 0.01948 0.000001000.00000 44 A28 -0.01067 0.01376 0.000001000.00000 45 A29 -0.02965 0.02074 0.000001000.00000 46 A30 -0.01724 0.00905 0.000001000.00000 47 D1 0.10105 -0.08752 0.000001000.00000 48 D2 0.08455 -0.10486 0.000001000.00000 49 D3 0.18075 -0.11153 0.000001000.00000 50 D4 0.16424 -0.12887 0.000001000.00000 51 D5 0.01368 0.01160 0.000001000.00000 52 D6 -0.00283 -0.00574 0.000001000.00000 53 D7 0.00353 -0.00649 0.000001000.00000 54 D8 0.00024 -0.00362 0.000001000.00000 55 D9 0.01086 -0.00867 0.000001000.00000 56 D10 -0.00531 0.00201 0.000001000.00000 57 D11 -0.00861 0.00488 0.000001000.00000 58 D12 0.00202 -0.00017 0.000001000.00000 59 D13 0.00716 -0.00418 0.000001000.00000 60 D14 0.00386 -0.00132 0.000001000.00000 61 D15 0.01449 -0.00637 0.000001000.00000 62 D16 0.02085 -0.02688 0.000001000.00000 63 D17 0.13428 -0.14871 0.000001000.00000 64 D18 -0.03156 0.01345 0.000001000.00000 65 D19 0.03471 -0.01269 0.000001000.00000 66 D20 0.14815 -0.13452 0.000001000.00000 67 D21 -0.01769 0.02763 0.000001000.00000 68 D22 0.00146 0.00157 0.000001000.00000 69 D23 -0.00296 -0.01201 0.000001000.00000 70 D24 0.01249 -0.01400 0.000001000.00000 71 D25 -0.01340 0.01688 0.000001000.00000 72 D26 -0.01782 0.00331 0.000001000.00000 73 D27 -0.00237 0.00131 0.000001000.00000 74 D28 0.00612 0.01350 0.000001000.00000 75 D29 0.00170 -0.00008 0.000001000.00000 76 D30 0.01715 -0.00207 0.000001000.00000 77 D31 -0.02297 0.01959 0.000001000.00000 78 D32 -0.03585 0.01026 0.000001000.00000 79 D33 0.02513 -0.01452 0.000001000.00000 80 D34 0.01225 -0.02385 0.000001000.00000 81 D35 -0.12933 0.13953 0.000001000.00000 82 D36 -0.14221 0.13020 0.000001000.00000 83 D37 -0.08935 0.08821 0.000001000.00000 84 D38 -0.01335 -0.00215 0.000001000.00000 85 D39 -0.17843 0.12187 0.000001000.00000 86 D40 -0.07387 0.09712 0.000001000.00000 87 D41 0.00214 0.00676 0.000001000.00000 88 D42 -0.16294 0.13077 0.000001000.00000 RFO step: Lambda0=7.694202673D-07 Lambda=-4.80155655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04266545 RMS(Int)= 0.00179628 Iteration 2 RMS(Cart)= 0.00237503 RMS(Int)= 0.00080368 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00080368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60240 0.00216 0.00000 0.01934 0.01925 2.62165 R2 4.19329 -0.00190 0.00000 -0.19549 -0.19568 3.99761 R3 2.02635 0.00027 0.00000 0.00236 0.00236 2.02871 R4 2.02852 -0.00009 0.00000 -0.00003 -0.00003 2.02849 R5 2.59532 0.00075 0.00000 0.00457 0.00458 2.59990 R6 2.03468 -0.00066 0.00000 -0.00086 -0.00086 2.03382 R7 4.24579 -0.00031 0.00000 -0.15758 -0.15739 4.08840 R8 2.02658 0.00026 0.00000 0.00204 0.00204 2.02862 R9 2.02890 -0.00015 0.00000 -0.00076 -0.00076 2.02813 R10 2.59482 0.00068 0.00000 0.00558 0.00565 2.60047 R11 2.02889 -0.00015 0.00000 -0.00074 -0.00074 2.02814 R12 2.02654 0.00026 0.00000 0.00206 0.00206 2.02860 R13 2.60248 0.00214 0.00000 0.02027 0.02028 2.62276 R14 2.03477 -0.00070 0.00000 -0.00091 -0.00091 2.03386 R15 2.02838 -0.00006 0.00000 0.00008 0.00008 2.02846 R16 2.02652 0.00025 0.00000 0.00229 0.00229 2.02881 A1 1.75869 0.00091 0.00000 0.04975 0.04884 1.80753 A2 2.10752 -0.00052 0.00000 -0.01389 -0.01647 2.09105 A3 2.08465 -0.00040 0.00000 -0.01424 -0.01649 2.06816 A4 1.72837 0.00147 0.00000 0.03312 0.03379 1.76216 A5 1.56670 0.00060 0.00000 0.02837 0.02890 1.59560 A6 2.02208 -0.00026 0.00000 -0.01613 -0.01824 2.00385 A7 2.12699 0.00119 0.00000 -0.00535 -0.00566 2.12133 A8 2.05587 -0.00093 0.00000 -0.00532 -0.00538 2.05049 A9 2.05301 -0.00050 0.00000 0.00179 0.00164 2.05465 A10 1.74677 0.00107 0.00000 0.04630 0.04557 1.79234 A11 2.10528 -0.00025 0.00000 -0.00463 -0.00650 2.09879 A12 2.08984 -0.00024 0.00000 -0.00950 -0.00962 2.08022 A13 1.72851 0.00097 0.00000 0.03309 0.03308 1.76159 A14 1.57894 -0.00073 0.00000 -0.01807 -0.01760 1.56133 A15 2.01939 -0.00005 0.00000 -0.01107 -0.01135 2.00804 A16 1.74549 0.00081 0.00000 0.04734 0.04664 1.79214 A17 1.58316 -0.00081 0.00000 -0.02219 -0.02166 1.56151 A18 1.72386 0.00130 0.00000 0.03626 0.03608 1.75993 A19 2.08989 -0.00017 0.00000 -0.00992 -0.01011 2.07979 A20 2.10510 -0.00027 0.00000 -0.00354 -0.00545 2.09966 A21 2.02027 -0.00009 0.00000 -0.01172 -0.01192 2.00836 A22 2.12823 0.00120 0.00000 -0.00605 -0.00677 2.12146 A23 2.05383 -0.00067 0.00000 0.00082 0.00085 2.05468 A24 2.05391 -0.00079 0.00000 -0.00435 -0.00423 2.04967 A25 1.75308 0.00138 0.00000 0.05646 0.05564 1.80872 A26 1.57042 0.00040 0.00000 0.02363 0.02426 1.59467 A27 1.73234 0.00111 0.00000 0.03056 0.03102 1.76336 A28 2.08664 -0.00051 0.00000 -0.01636 -0.01874 2.06790 A29 2.10470 -0.00039 0.00000 -0.01143 -0.01409 2.09061 A30 2.02236 -0.00026 0.00000 -0.01667 -0.01860 2.00376 D1 1.23764 -0.00247 0.00000 -0.09135 -0.09169 1.14596 D2 -1.57046 -0.00153 0.00000 -0.06138 -0.06159 -1.63205 D3 3.11208 -0.00024 0.00000 -0.02213 -0.02309 3.08899 D4 0.30398 0.00069 0.00000 0.00784 0.00701 0.31099 D5 -0.43587 -0.00361 0.00000 -0.15034 -0.14967 -0.58553 D6 3.03922 -0.00267 0.00000 -0.12038 -0.11957 2.91965 D7 -0.00130 -0.00008 0.00000 -0.00062 -0.00077 -0.00207 D8 -2.09744 0.00021 0.00000 0.00507 0.00485 -2.09259 D9 2.15705 0.00031 0.00000 0.01528 0.01577 2.17282 D10 -2.16314 -0.00031 0.00000 -0.01278 -0.01333 -2.17647 D11 2.02391 -0.00002 0.00000 -0.00710 -0.00771 2.01620 D12 -0.00478 0.00008 0.00000 0.00311 0.00321 -0.00157 D13 2.09259 -0.00026 0.00000 -0.00381 -0.00381 2.08879 D14 -0.00354 0.00003 0.00000 0.00188 0.00181 -0.00173 D15 -2.03223 0.00013 0.00000 0.01208 0.01273 -2.01950 D16 -1.22993 0.00245 0.00000 0.09307 0.09328 -1.13666 D17 -3.09563 0.00064 0.00000 0.02331 0.02376 -3.07186 D18 0.45220 0.00217 0.00000 0.09703 0.09690 0.54910 D19 1.57869 0.00144 0.00000 0.06187 0.06183 1.64052 D20 -0.28700 -0.00037 0.00000 -0.00790 -0.00769 -0.29469 D21 -3.02237 0.00116 0.00000 0.06582 0.06545 -2.95691 D22 -0.00212 -0.00003 0.00000 0.00089 0.00112 -0.00101 D23 2.09920 -0.00028 0.00000 -0.00838 -0.00880 2.09040 D24 -2.15584 -0.00040 0.00000 -0.02098 -0.02203 -2.17787 D25 2.15364 0.00034 0.00000 0.02080 0.02201 2.17565 D26 -2.02822 0.00010 0.00000 0.01153 0.01210 -2.01613 D27 -0.00007 -0.00003 0.00000 -0.00107 -0.00114 -0.00121 D28 -2.10264 0.00025 0.00000 0.00915 0.00980 -2.09284 D29 -0.00132 0.00000 0.00000 -0.00011 -0.00011 -0.00143 D30 2.02683 -0.00012 0.00000 -0.01271 -0.01335 2.01349 D31 1.23812 -0.00272 0.00000 -0.10219 -0.10228 1.13584 D32 -1.57050 -0.00166 0.00000 -0.06870 -0.06864 -1.63914 D33 -0.44824 -0.00221 0.00000 -0.10184 -0.10164 -0.54988 D34 3.02632 -0.00115 0.00000 -0.06836 -0.06800 2.95832 D35 3.09722 -0.00070 0.00000 -0.02766 -0.02798 3.06924 D36 0.28860 0.00036 0.00000 0.00583 0.00566 0.29426 D37 -1.24064 0.00252 0.00000 0.09759 0.09795 -1.14269 D38 0.43442 0.00368 0.00000 0.15465 0.15390 0.58832 D39 -3.11504 0.00038 0.00000 0.02634 0.02719 -3.08786 D40 1.56797 0.00148 0.00000 0.06504 0.06533 1.63329 D41 -3.04016 0.00264 0.00000 0.12210 0.12127 -2.91888 D42 -0.30643 -0.00066 0.00000 -0.00621 -0.00544 -0.31187 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.169015 0.001800 NO RMS Displacement 0.042566 0.001200 NO Predicted change in Energy=-2.963679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730499 -2.564719 0.291945 2 6 0 -1.434872 -1.422226 -0.059076 3 6 0 -0.822661 -0.365413 -0.692473 4 6 0 0.575442 0.338634 0.800952 5 6 0 0.352770 -0.520900 1.852283 6 6 0 0.634365 -1.876399 1.754291 7 1 0 -1.224539 -3.352482 0.828473 8 1 0 -2.357482 -1.228391 0.460093 9 1 0 -0.345062 -0.212979 2.611613 10 1 0 1.470592 -2.183515 1.155441 11 1 0 0.403561 -2.529655 2.574412 12 1 0 0.072041 -2.887165 -0.343832 13 1 0 -1.371772 0.533983 -0.897333 14 1 0 -0.001342 -0.557556 -1.356072 15 1 0 1.383878 0.138515 0.124018 16 1 0 0.289017 1.370552 0.875000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387317 0.000000 3 C 2.411332 1.375808 0.000000 4 C 3.223978 2.807426 2.163491 0.000000 5 C 2.790219 2.767914 2.807418 1.376110 0.000000 6 C 2.115442 2.788605 3.223764 2.412198 1.387903 7 H 1.073549 2.134917 3.375998 4.106705 3.399110 8 H 2.112137 1.076252 2.104475 3.342722 3.127970 9 H 3.325673 3.127706 3.341904 2.104779 1.076274 10 H 2.394942 3.239805 3.461111 2.699666 2.121181 11 H 2.548917 3.397277 4.106105 3.376653 2.135216 12 H 1.073432 2.120830 2.698384 3.459729 3.240516 13 H 3.380469 2.129181 1.073501 2.591134 3.412801 14 H 2.697469 2.117749 1.073241 2.405949 3.228046 15 H 3.436025 3.227196 2.406120 1.073247 2.117761 16 H 4.106791 3.412317 2.589667 1.073488 2.129962 6 7 8 9 10 6 C 0.000000 7 H 2.547839 0.000000 8 H 3.323554 2.435370 0.000000 9 H 2.112166 3.716120 3.116076 0.000000 10 H 1.073414 2.955863 4.006236 3.049599 0.000000 11 H 1.073598 2.525085 3.713084 2.434914 1.808826 12 H 2.395825 1.808851 3.049657 4.007481 2.167692 13 H 4.106779 4.254961 2.433144 3.731593 4.435957 14 H 3.437707 3.752341 3.049569 3.997424 3.334371 15 H 2.698043 4.414426 3.997394 3.049740 2.542278 16 H 3.381584 4.959846 3.732373 2.434225 3.755817 11 12 13 14 15 11 H 0.000000 12 H 2.958694 0.000000 13 H 4.958901 3.754359 0.000000 14 H 4.416087 2.541081 1.811071 0.000000 15 H 3.752944 3.330847 2.965327 2.143366 0.000000 16 H 4.255906 4.434049 2.568897 2.963038 1.811246 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 -1.059016 1.205762 0.179594 2 6 0 -1.383469 -0.003404 -0.418149 3 6 0 -1.080751 -1.205472 0.178712 4 6 0 1.082738 -1.203994 0.180222 5 6 0 1.384444 -0.001797 -0.417586 6 6 0 1.056424 1.208060 0.178169 7 1 0 -1.264547 2.126488 -0.332780 8 1 0 -1.557489 -0.001552 -1.480237 9 1 0 1.558587 -0.000501 -1.479678 10 1 0 1.082702 1.275028 1.249170 11 1 0 1.260536 2.128252 -0.335833 12 1 0 -1.084986 1.270819 1.250738 13 1 0 -1.283343 -2.128431 -0.330708 14 1 0 -1.071298 -1.270226 1.249956 15 1 0 1.072065 -1.267227 1.251551 16 1 0 1.285553 -2.127573 -0.327954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349941 3.7741966 2.3887085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0548097640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602923108 A.U. after 12 cycles Convg = 0.8461D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005100645 0.002320717 0.005946629 2 6 -0.000451207 0.002146028 -0.003611658 3 6 -0.004543287 -0.003839219 -0.001668669 4 6 0.002248026 -0.000688189 0.005823810 5 6 0.002103885 0.003201420 -0.000964446 6 6 -0.005235345 -0.002498304 -0.005299571 7 1 -0.000705799 -0.000251401 -0.000679096 8 1 -0.000179528 -0.000038440 -0.000443042 9 1 0.000410237 0.000306940 0.000151791 10 1 0.001884539 0.000109502 0.001444809 11 1 0.000568985 0.000409596 0.000660730 12 1 -0.001032632 -0.001330801 -0.001653058 13 1 -0.000062559 0.000061433 0.000421376 14 1 -0.000811229 -0.000380765 -0.001129099 15 1 0.001029758 0.000588667 0.000829338 16 1 -0.000324490 -0.000117183 0.000170156 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946629 RMS 0.002317333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006358665 RMS 0.001041712 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 --- -0.15444 0.00588 0.01415 0.01645 0.01988 Eigenvalues --- 0.02330 0.04036 0.04913 0.05200 0.05919 Eigenvalues --- 0.06258 0.06296 0.06396 0.06572 0.06913 Eigenvalues --- 0.07851 0.08167 0.08237 0.08305 0.08733 Eigenvalues --- 0.09682 0.09912 0.14310 0.15009 0.15137 Eigenvalues --- 0.15854 0.19215 0.25449 0.34424 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34443 Eigenvalues --- 0.34471 0.34598 0.35230 0.38637 0.40656 Eigenvalues --- 0.41597 0.469331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 R5 D35 1 0.62981 -0.54917 -0.14935 0.14102 0.14034 R10 D20 D42 D36 D4 1 0.13367 -0.13107 0.12780 0.12680 -0.12659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05272 -0.12330 -0.00734 -0.15444 2 R2 -0.61766 0.62981 0.00001 0.00588 3 R3 0.00548 0.00403 -0.00010 0.01415 4 R4 0.00449 0.00359 -0.00132 0.01645 5 R5 -0.04398 0.14102 -0.00007 0.01988 6 R6 0.00136 -0.02239 -0.00013 0.02330 7 R7 0.55926 -0.54917 0.00000 0.04036 8 R8 -0.00203 0.00632 0.00081 0.04913 9 R9 -0.00101 0.00209 0.00005 0.05200 10 R10 -0.04612 0.13367 -0.00181 0.05919 11 R11 -0.00101 0.00201 0.00107 0.06258 12 R12 -0.00203 0.00580 0.00004 0.06296 13 R13 0.05020 -0.11863 0.00011 0.06396 14 R14 0.00136 -0.02622 0.00003 0.06572 15 R15 0.00449 0.00331 0.00283 0.06913 16 R16 0.00548 0.00435 0.00001 0.07851 17 A1 0.09585 -0.11616 -0.00106 0.08167 18 A2 -0.03333 0.02150 0.00124 0.08237 19 A3 -0.01888 0.02887 0.00006 0.08305 20 A4 0.01959 0.02951 0.00006 0.08733 21 A5 0.02691 -0.03939 0.00105 0.09682 22 A6 -0.02211 0.01609 0.00121 0.09912 23 A7 0.00658 0.05566 0.00156 0.14310 24 A8 -0.00675 -0.03189 0.00026 0.15009 25 A9 0.00558 -0.01552 0.00066 0.15137 26 A10 -0.14460 0.10354 -0.00016 0.15854 27 A11 0.04288 -0.03650 0.00011 0.19215 28 A12 0.00806 -0.02104 0.00167 0.25449 29 A13 -0.02687 0.04241 0.00021 0.34424 30 A14 0.02683 -0.01583 0.00003 0.34436 31 A15 0.01860 -0.00430 -0.00002 0.34436 32 A16 -0.11964 0.09040 0.00004 0.34438 33 A17 0.01844 -0.01425 0.00009 0.34441 34 A18 -0.03439 0.04645 -0.00003 0.34441 35 A19 0.00759 -0.02151 0.00061 0.34443 36 A20 0.04003 -0.03300 0.00080 0.34471 37 A21 0.01685 -0.00346 0.00001 0.34598 38 A22 0.00096 0.06307 -0.00025 0.35230 39 A23 0.00825 -0.02943 -0.00066 0.38637 40 A24 -0.00420 -0.02714 0.00103 0.40656 41 A25 0.08568 -0.10741 -0.00262 0.41597 42 A26 0.02213 -0.03475 -0.00248 0.46933 43 A27 0.03373 0.01386 0.000001000.00000 44 A28 -0.01651 0.02201 0.000001000.00000 45 A29 -0.03652 0.02956 0.000001000.00000 46 A30 -0.02082 0.01573 0.000001000.00000 47 D1 0.10317 -0.07001 0.000001000.00000 48 D2 0.08542 -0.09146 0.000001000.00000 49 D3 0.17954 -0.10515 0.000001000.00000 50 D4 0.16178 -0.12659 0.000001000.00000 51 D5 0.02109 0.03551 0.000001000.00000 52 D6 0.00333 0.01407 0.000001000.00000 53 D7 0.00330 -0.00626 0.000001000.00000 54 D8 -0.00023 -0.00116 0.000001000.00000 55 D9 0.01204 -0.01105 0.000001000.00000 56 D10 -0.00675 0.00407 0.000001000.00000 57 D11 -0.01028 0.00917 0.000001000.00000 58 D12 0.00199 -0.00072 0.000001000.00000 59 D13 0.00746 -0.00705 0.000001000.00000 60 D14 0.00394 -0.00195 0.000001000.00000 61 D15 0.01621 -0.01184 0.000001000.00000 62 D16 0.01499 -0.03985 0.000001000.00000 63 D17 0.13131 -0.14935 0.000001000.00000 64 D18 -0.03602 -0.00377 0.000001000.00000 65 D19 0.03033 -0.02157 0.000001000.00000 66 D20 0.14665 -0.13107 0.000001000.00000 67 D21 -0.02068 0.01451 0.000001000.00000 68 D22 0.00142 0.00148 0.000001000.00000 69 D23 -0.00022 -0.01364 0.000001000.00000 70 D24 0.01804 -0.01638 0.000001000.00000 71 D25 -0.01904 0.01922 0.000001000.00000 72 D26 -0.02068 0.00410 0.000001000.00000 73 D27 -0.00242 0.00136 0.000001000.00000 74 D28 0.00340 0.01496 0.000001000.00000 75 D29 0.00176 -0.00016 0.000001000.00000 76 D30 0.02001 -0.00290 0.000001000.00000 77 D31 -0.01653 0.03345 0.000001000.00000 78 D32 -0.03111 0.01991 0.000001000.00000 79 D33 0.02978 0.00342 0.000001000.00000 80 D34 0.01520 -0.01012 0.000001000.00000 81 D35 -0.12591 0.14034 0.000001000.00000 82 D36 -0.14048 0.12680 0.000001000.00000 83 D37 -0.09219 0.07023 0.000001000.00000 84 D38 -0.02101 -0.02687 0.000001000.00000 85 D39 -0.17749 0.11483 0.000001000.00000 86 D40 -0.07517 0.08320 0.000001000.00000 87 D41 -0.00398 -0.01390 0.000001000.00000 88 D42 -0.16046 0.12780 0.000001000.00000 RFO step: Lambda0=3.484178204D-04 Lambda=-4.33373940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01151747 RMS(Int)= 0.00011424 Iteration 2 RMS(Cart)= 0.00008819 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62165 0.00147 0.00000 -0.00188 -0.00187 2.61978 R2 3.99761 -0.00225 0.00000 0.02778 0.02780 4.02540 R3 2.02871 0.00017 0.00000 0.00112 0.00112 2.02983 R4 2.02849 0.00061 0.00000 0.00249 0.00249 2.03098 R5 2.59990 -0.00315 0.00000 0.00294 0.00294 2.60284 R6 2.03382 -0.00007 0.00000 -0.00056 -0.00056 2.03326 R7 4.08840 0.00636 0.00000 -0.02311 -0.02313 4.06528 R8 2.02862 0.00000 0.00000 0.00069 0.00069 2.02931 R9 2.02813 0.00015 0.00000 0.00075 0.00075 2.02889 R10 2.60047 -0.00344 0.00000 0.00205 0.00205 2.60252 R11 2.02814 0.00014 0.00000 0.00075 0.00075 2.02889 R12 2.02860 -0.00001 0.00000 0.00059 0.00059 2.02919 R13 2.62276 0.00108 0.00000 -0.00277 -0.00277 2.61998 R14 2.03386 -0.00007 0.00000 -0.00076 -0.00076 2.03311 R15 2.02846 0.00063 0.00000 0.00255 0.00255 2.03100 R16 2.02881 0.00013 0.00000 0.00103 0.00103 2.02983 A1 1.80753 0.00067 0.00000 -0.00149 -0.00150 1.80603 A2 2.09105 -0.00061 0.00000 -0.00879 -0.00883 2.08222 A3 2.06816 -0.00025 0.00000 0.00118 0.00110 2.06926 A4 1.76216 0.00017 0.00000 0.00444 0.00443 1.76659 A5 1.59560 0.00126 0.00000 0.02001 0.01999 1.61559 A6 2.00385 -0.00019 0.00000 -0.00340 -0.00354 2.00031 A7 2.12133 0.00004 0.00000 0.00083 0.00082 2.12215 A8 2.05049 -0.00005 0.00000 -0.00171 -0.00171 2.04878 A9 2.05465 -0.00011 0.00000 0.00051 0.00052 2.05517 A10 1.79234 -0.00068 0.00000 0.00846 0.00846 1.80080 A11 2.09879 -0.00004 0.00000 -0.00552 -0.00573 2.09306 A12 2.08022 -0.00012 0.00000 -0.00566 -0.00586 2.07436 A13 1.76159 0.00032 0.00000 0.01361 0.01366 1.77525 A14 1.56133 0.00086 0.00000 0.01261 0.01264 1.57397 A15 2.00804 -0.00004 0.00000 -0.00481 -0.00507 2.00297 A16 1.79214 -0.00052 0.00000 0.00841 0.00841 1.80055 A17 1.56151 0.00084 0.00000 0.01251 0.01254 1.57405 A18 1.75993 0.00031 0.00000 0.01485 0.01490 1.77484 A19 2.07979 -0.00012 0.00000 -0.00547 -0.00567 2.07412 A20 2.09966 -0.00011 0.00000 -0.00614 -0.00637 2.09329 A21 2.00836 -0.00003 0.00000 -0.00480 -0.00508 2.00327 A22 2.12146 0.00006 0.00000 0.00164 0.00163 2.12309 A23 2.05468 -0.00017 0.00000 -0.00086 -0.00085 2.05383 A24 2.04967 0.00002 0.00000 -0.00119 -0.00119 2.04848 A25 1.80872 0.00071 0.00000 -0.00082 -0.00084 1.80788 A26 1.59467 0.00127 0.00000 0.02096 0.02094 1.61562 A27 1.76336 0.00011 0.00000 0.00202 0.00201 1.76537 A28 2.06790 -0.00023 0.00000 0.00110 0.00101 2.06891 A29 2.09061 -0.00063 0.00000 -0.00814 -0.00817 2.08243 A30 2.00376 -0.00019 0.00000 -0.00362 -0.00373 2.00003 D1 1.14596 0.00017 0.00000 -0.01058 -0.01058 1.13538 D2 -1.63205 0.00055 0.00000 -0.00953 -0.00952 -1.64157 D3 3.08899 0.00056 0.00000 -0.01033 -0.01034 3.07865 D4 0.31099 0.00094 0.00000 -0.00928 -0.00929 0.30170 D5 -0.58553 -0.00163 0.00000 -0.03381 -0.03380 -0.61933 D6 2.91965 -0.00125 0.00000 -0.03276 -0.03274 2.88691 D7 -0.00207 0.00003 0.00000 -0.00011 -0.00010 -0.00218 D8 -2.09259 -0.00023 0.00000 -0.00726 -0.00728 -2.09987 D9 2.17282 -0.00034 0.00000 -0.00857 -0.00861 2.16421 D10 -2.17647 0.00036 0.00000 0.00831 0.00836 -2.16811 D11 2.01620 0.00011 0.00000 0.00115 0.00119 2.01739 D12 -0.00157 0.00000 0.00000 -0.00015 -0.00015 -0.00172 D13 2.08879 0.00025 0.00000 0.00672 0.00673 2.09551 D14 -0.00173 -0.00001 0.00000 -0.00044 -0.00045 -0.00218 D15 -2.01950 -0.00011 0.00000 -0.00174 -0.00178 -2.02128 D16 -1.13666 0.00051 0.00000 0.00509 0.00511 -1.13155 D17 -3.07186 0.00061 0.00000 -0.01533 -0.01526 -3.08713 D18 0.54910 0.00109 0.00000 0.02333 0.02327 0.57237 D19 1.64052 0.00013 0.00000 0.00359 0.00361 1.64412 D20 -0.29469 0.00023 0.00000 -0.01683 -0.01676 -0.31146 D21 -2.95691 0.00072 0.00000 0.02183 0.02176 -2.93515 D22 -0.00101 0.00000 0.00000 0.00096 0.00096 -0.00005 D23 2.09040 0.00003 0.00000 -0.00051 -0.00053 2.08987 D24 -2.17787 0.00020 0.00000 -0.00162 -0.00163 -2.17950 D25 2.17565 -0.00018 0.00000 0.00376 0.00377 2.17942 D26 -2.01613 -0.00015 0.00000 0.00229 0.00228 -2.01385 D27 -0.00121 0.00002 0.00000 0.00118 0.00118 -0.00003 D28 -2.09284 -0.00001 0.00000 0.00259 0.00261 -2.09023 D29 -0.00143 0.00002 0.00000 0.00112 0.00112 -0.00031 D30 2.01349 0.00018 0.00000 0.00002 0.00002 2.01351 D31 1.13584 -0.00039 0.00000 -0.00643 -0.00645 1.12939 D32 -1.63914 -0.00012 0.00000 -0.00489 -0.00490 -1.64405 D33 -0.54988 -0.00105 0.00000 -0.02457 -0.02451 -0.57439 D34 2.95832 -0.00078 0.00000 -0.02303 -0.02296 2.93536 D35 3.06924 -0.00042 0.00000 0.01523 0.01515 3.08439 D36 0.29426 -0.00015 0.00000 0.01677 0.01669 0.31095 D37 -1.14269 -0.00024 0.00000 0.01079 0.01079 -1.13191 D38 0.58832 0.00160 0.00000 0.03552 0.03551 0.62382 D39 -3.08786 -0.00058 0.00000 0.01279 0.01280 -3.07505 D40 1.63329 -0.00055 0.00000 0.00932 0.00931 1.64260 D41 -2.91888 0.00129 0.00000 0.03405 0.03403 -2.88485 D42 -0.31187 -0.00088 0.00000 0.01132 0.01132 -0.30055 Item Value Threshold Converged? Maximum Force 0.006359 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.041963 0.001800 NO RMS Displacement 0.011520 0.001200 NO Predicted change in Energy=-4.359803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733769 -2.567517 0.285563 2 6 0 -1.436158 -1.424748 -0.064618 3 6 0 -0.820311 -0.361806 -0.687530 4 6 0 0.569559 0.338728 0.797530 5 6 0 0.359198 -0.519726 1.853688 6 6 0 0.640807 -1.873857 1.757611 7 1 0 -1.237094 -3.350248 0.822012 8 1 0 -2.362380 -1.236117 0.449401 9 1 0 -0.331998 -0.211310 2.618302 10 1 0 1.491760 -2.181479 1.177647 11 1 0 0.405026 -2.519886 2.582737 12 1 0 0.055096 -2.904392 -0.361964 13 1 0 -1.378512 0.530222 -0.901729 14 1 0 -0.007474 -0.556344 -1.361439 15 1 0 1.386885 0.146126 0.128507 16 1 0 0.292801 1.372640 0.884018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386326 0.000000 3 C 2.412377 1.377364 0.000000 4 C 3.225993 2.806429 2.151253 0.000000 5 C 2.801257 2.778896 2.806059 1.377194 0.000000 6 C 2.130151 2.799285 3.224883 2.412957 1.386436 7 H 1.074142 2.129152 3.373901 4.107692 3.409451 8 H 2.109939 1.075957 2.105946 3.346281 3.145191 9 H 3.339880 3.144782 3.345089 2.104888 1.075874 10 H 2.428542 3.269337 3.483642 2.710422 2.121592 11 H 2.564397 3.405550 4.105290 3.374272 2.129379 12 H 1.074748 2.121698 2.708703 3.482374 3.269285 13 H 3.379548 2.127437 1.073864 2.592129 3.422623 14 H 2.699063 2.115895 1.073640 2.407336 3.236175 15 H 3.447564 3.236435 2.407410 1.073643 2.115597 16 H 4.115438 3.422658 2.591734 1.073801 2.127373 6 7 8 9 10 6 C 0.000000 7 H 2.565460 0.000000 8 H 3.337252 2.423769 0.000000 9 H 2.109786 3.728107 3.142740 0.000000 10 H 1.074761 2.989840 4.034656 3.046826 0.000000 11 H 1.074142 2.546804 3.722596 2.423632 1.808256 12 H 2.428509 1.808409 3.047236 4.035408 2.226434 13 H 4.114527 4.248450 2.431770 3.746422 4.462689 14 H 3.447402 3.753042 3.047428 4.007830 3.366856 15 H 2.700175 4.426155 4.008810 3.046538 2.555277 16 H 3.379942 4.964885 3.747598 2.430434 3.762377 11 12 13 14 15 11 H 0.000000 12 H 2.990245 0.000000 13 H 4.962426 3.760739 0.000000 14 H 4.425176 2.552684 1.808786 0.000000 15 H 3.754320 3.364504 2.975959 2.158156 0.000000 16 H 4.248529 4.461163 2.586860 2.975436 1.808909 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 -1.069523 1.203565 0.179434 2 6 0 -1.388965 -0.007059 -0.415750 3 6 0 -1.071489 -1.208810 0.177660 4 6 0 1.079754 -1.202187 0.178508 5 6 0 1.389918 0.001390 -0.414675 6 6 0 1.060616 1.210694 0.178071 7 1 0 -1.281885 2.118131 -0.342344 8 1 0 -1.570700 -0.004487 -1.476245 9 1 0 1.572029 0.003657 -1.475022 10 1 0 1.109200 1.287720 1.248967 11 1 0 1.264905 2.125976 -0.345672 12 1 0 -1.117212 1.277935 1.250545 13 1 0 -1.286479 -2.130299 -0.330101 14 1 0 -1.075120 -1.274402 1.249289 15 1 0 1.083024 -1.267422 1.250162 16 1 0 1.300369 -2.122373 -0.329070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359613 3.7549121 2.3793484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7919386602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602806737 A.U. after 11 cycles Convg = 0.8163D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002510614 0.001368273 0.003110216 2 6 0.000335696 0.000469536 -0.001224925 3 6 -0.003241446 -0.002376301 -0.002668298 4 6 0.003033974 0.000562311 0.003620486 5 6 0.000520959 0.000650665 -0.000408097 6 6 -0.002669304 -0.001415740 -0.002680296 7 1 0.000134835 -0.000169008 -0.000191614 8 1 -0.000136632 0.000413970 0.000067894 9 1 -0.000324140 0.000311698 0.000045506 10 1 -0.000556087 -0.000373021 -0.000393431 11 1 0.000341678 -0.000022478 0.000025949 12 1 0.000339761 0.000107946 0.000589333 13 1 0.000372848 0.000444171 0.000973795 14 1 -0.000201874 -0.000080298 -0.000554811 15 1 0.000479239 0.000312614 0.000128156 16 1 -0.000940121 -0.000204341 -0.000439863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003620486 RMS 0.001350465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003532095 RMS 0.000632476 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 --- -0.12391 0.00585 0.01058 0.01408 0.01987 Eigenvalues --- 0.02327 0.04074 0.04977 0.05270 0.05645 Eigenvalues --- 0.06245 0.06277 0.06463 0.06614 0.07265 Eigenvalues --- 0.07839 0.08104 0.08267 0.08703 0.08750 Eigenvalues --- 0.09736 0.09963 0.14322 0.15006 0.15136 Eigenvalues --- 0.15904 0.19244 0.25394 0.34425 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34445 Eigenvalues --- 0.34479 0.34598 0.35232 0.38651 0.40673 Eigenvalues --- 0.41579 0.469121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 D17 R10 1 0.64849 -0.49938 0.13509 -0.12943 0.12900 R1 A1 D5 D35 R13 1 -0.12644 -0.12568 0.12473 0.12237 -0.12133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05224 -0.12644 -0.00515 -0.12391 2 R2 -0.62365 0.64849 -0.00006 0.00585 3 R3 0.00521 0.00249 0.00107 0.01058 4 R4 0.00416 0.00045 -0.00006 0.01408 5 R5 -0.04434 0.13509 0.00000 0.01987 6 R6 0.00121 -0.02209 0.00005 0.02327 7 R7 0.55581 -0.49938 0.00009 0.04074 8 R8 -0.00227 0.00543 0.00063 0.04977 9 R9 -0.00126 0.00276 0.00010 0.05270 10 R10 -0.04644 0.12900 0.00049 0.05645 11 R11 -0.00126 0.00279 0.00058 0.06245 12 R12 -0.00226 0.00515 -0.00002 0.06277 13 R13 0.04977 -0.12133 -0.00008 0.06463 14 R14 0.00122 -0.02527 0.00003 0.06614 15 R15 0.00416 0.00021 0.00099 0.07265 16 R16 0.00521 0.00288 -0.00002 0.07839 17 A1 0.09833 -0.12568 -0.00010 0.08104 18 A2 -0.03350 0.04328 -0.00001 0.08267 19 A3 -0.02068 0.03573 -0.00029 0.08703 20 A4 0.01943 0.01508 -0.00197 0.08750 21 A5 0.02366 -0.08892 0.00008 0.09736 22 A6 -0.02297 0.02842 -0.00055 0.09963 23 A7 0.00615 0.06257 0.00004 0.14322 24 A8 -0.00664 -0.03204 -0.00002 0.15006 25 A9 0.00528 -0.02076 -0.00007 0.15136 26 A10 -0.14310 0.08677 0.00006 0.15904 27 A11 0.04564 -0.02955 -0.00012 0.19244 28 A12 0.01075 -0.01319 0.00082 0.25394 29 A13 -0.02802 0.01704 0.00020 0.34425 30 A14 0.02379 -0.03179 0.00002 0.34436 31 A15 0.01990 0.00517 0.00001 0.34436 32 A16 -0.11740 0.07313 0.00016 0.34438 33 A17 0.01528 -0.02963 0.00001 0.34441 34 A18 -0.03587 0.01862 0.00002 0.34441 35 A19 0.01001 -0.01330 0.00015 0.34445 36 A20 0.04258 -0.02520 -0.00026 0.34479 37 A21 0.01824 0.00611 -0.00006 0.34598 38 A22 0.00044 0.06874 0.00017 0.35232 39 A23 0.00802 -0.03291 0.00011 0.38651 40 A24 -0.00409 -0.02752 -0.00003 0.40673 41 A25 0.08805 -0.11950 -0.00020 0.41579 42 A26 0.01872 -0.08525 -0.00060 0.46912 43 A27 0.03387 0.00380 0.000001000.00000 44 A28 -0.01816 0.02964 0.000001000.00000 45 A29 -0.03666 0.04987 0.000001000.00000 46 A30 -0.02172 0.02844 0.000001000.00000 47 D1 0.09907 -0.04392 0.000001000.00000 48 D2 0.08338 -0.06875 0.000001000.00000 49 D3 0.17569 -0.09207 0.000001000.00000 50 D4 0.16000 -0.11690 0.000001000.00000 51 D5 0.01923 0.12473 0.000001000.00000 52 D6 0.00354 0.09989 0.000001000.00000 53 D7 0.00339 -0.00606 0.000001000.00000 54 D8 -0.00028 0.01198 0.000001000.00000 55 D9 0.01269 0.00263 0.000001000.00000 56 D10 -0.00736 -0.00973 0.000001000.00000 57 D11 -0.01103 0.00830 0.000001000.00000 58 D12 0.00194 -0.00105 0.000001000.00000 59 D13 0.00775 -0.01970 0.000001000.00000 60 D14 0.00408 -0.00166 0.000001000.00000 61 D15 0.01705 -0.01101 0.000001000.00000 62 D16 0.01886 -0.06034 0.000001000.00000 63 D17 0.13419 -0.12943 0.000001000.00000 64 D18 -0.03369 -0.05109 0.000001000.00000 65 D19 0.03222 -0.03759 0.000001000.00000 66 D20 0.14756 -0.10668 0.000001000.00000 67 D21 -0.02033 -0.02834 0.000001000.00000 68 D22 0.00139 -0.00095 0.000001000.00000 69 D23 -0.00022 -0.01272 0.000001000.00000 70 D24 0.01837 -0.01139 0.000001000.00000 71 D25 -0.01960 0.00972 0.000001000.00000 72 D26 -0.02121 -0.00205 0.000001000.00000 73 D27 -0.00262 -0.00072 0.000001000.00000 74 D28 0.00347 0.00942 0.000001000.00000 75 D29 0.00186 -0.00235 0.000001000.00000 76 D30 0.02045 -0.00102 0.000001000.00000 77 D31 -0.02035 0.05895 0.000001000.00000 78 D32 -0.03294 0.04010 0.000001000.00000 79 D33 0.02737 0.05520 0.000001000.00000 80 D34 0.01478 0.03635 0.000001000.00000 81 D35 -0.12863 0.12237 0.000001000.00000 82 D36 -0.14122 0.10352 0.000001000.00000 83 D37 -0.08785 0.04215 0.000001000.00000 84 D38 -0.01918 -0.12053 0.000001000.00000 85 D39 -0.17379 0.09687 0.000001000.00000 86 D40 -0.07287 0.05978 0.000001000.00000 87 D41 -0.00420 -0.10290 0.000001000.00000 88 D42 -0.15880 0.11450 0.000001000.00000 RFO step: Lambda0=2.134557005D-04 Lambda=-1.92099248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775277 RMS(Int)= 0.00009195 Iteration 2 RMS(Cart)= 0.00009836 RMS(Int)= 0.00005602 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61978 0.00055 0.00000 -0.00458 -0.00458 2.61520 R2 4.02540 -0.00353 0.00000 0.04022 0.04021 4.06561 R3 2.02983 -0.00004 0.00000 -0.00048 -0.00048 2.02935 R4 2.03098 -0.00014 0.00000 -0.00067 -0.00067 2.03031 R5 2.60284 -0.00118 0.00000 0.00149 0.00149 2.60433 R6 2.03326 0.00022 0.00000 -0.00037 -0.00037 2.03289 R7 4.06528 0.00333 0.00000 0.02079 0.02081 4.08609 R8 2.02931 -0.00002 0.00000 -0.00027 -0.00027 2.02904 R9 2.02889 0.00021 0.00000 0.00008 0.00008 2.02897 R10 2.60252 -0.00094 0.00000 0.00142 0.00142 2.60394 R11 2.02889 0.00023 0.00000 0.00009 0.00009 2.02898 R12 2.02919 0.00001 0.00000 -0.00023 -0.00023 2.02896 R13 2.61998 0.00051 0.00000 -0.00445 -0.00445 2.61553 R14 2.03311 0.00033 0.00000 -0.00034 -0.00034 2.03277 R15 2.03100 -0.00012 0.00000 -0.00068 -0.00068 2.03033 R16 2.02983 -0.00004 0.00000 -0.00045 -0.00045 2.02938 A1 1.80603 0.00071 0.00000 -0.00948 -0.00949 1.79654 A2 2.08222 -0.00002 0.00000 0.00786 0.00774 2.08997 A3 2.06926 0.00013 0.00000 0.00317 0.00295 2.07221 A4 1.76659 -0.00043 0.00000 -0.00568 -0.00562 1.76097 A5 1.61559 -0.00044 0.00000 -0.01611 -0.01611 1.59948 A6 2.00031 -0.00005 0.00000 0.00547 0.00529 2.00560 A7 2.12215 0.00010 0.00000 0.00353 0.00353 2.12568 A8 2.04878 0.00001 0.00000 -0.00060 -0.00060 2.04818 A9 2.05517 -0.00019 0.00000 -0.00210 -0.00210 2.05307 A10 1.80080 -0.00062 0.00000 -0.00634 -0.00634 1.79446 A11 2.09306 0.00022 0.00000 0.00192 0.00182 2.09488 A12 2.07436 0.00006 0.00000 0.00337 0.00332 2.07768 A13 1.77525 -0.00018 0.00000 -0.00958 -0.00959 1.76566 A14 1.57397 0.00032 0.00000 -0.00286 -0.00284 1.57113 A15 2.00297 -0.00002 0.00000 0.00431 0.00425 2.00722 A16 1.80055 -0.00053 0.00000 -0.00710 -0.00710 1.79344 A17 1.57405 0.00030 0.00000 -0.00222 -0.00220 1.57185 A18 1.77484 -0.00022 0.00000 -0.01034 -0.01034 1.76449 A19 2.07412 0.00009 0.00000 0.00319 0.00314 2.07726 A20 2.09329 0.00017 0.00000 0.00242 0.00231 2.09560 A21 2.00327 -0.00003 0.00000 0.00442 0.00436 2.00764 A22 2.12309 0.00002 0.00000 0.00317 0.00315 2.12624 A23 2.05383 -0.00007 0.00000 -0.00185 -0.00184 2.05198 A24 2.04848 -0.00001 0.00000 -0.00042 -0.00041 2.04807 A25 1.80788 0.00056 0.00000 -0.01043 -0.01044 1.79744 A26 1.61562 -0.00047 0.00000 -0.01611 -0.01611 1.59951 A27 1.76537 -0.00025 0.00000 -0.00474 -0.00468 1.76069 A28 2.06891 0.00024 0.00000 0.00329 0.00305 2.07196 A29 2.08243 -0.00012 0.00000 0.00770 0.00758 2.09002 A30 2.00003 -0.00005 0.00000 0.00558 0.00541 2.00544 D1 1.13538 0.00021 0.00000 0.01430 0.01429 1.14967 D2 -1.64157 0.00049 0.00000 0.01220 0.01220 -1.62937 D3 3.07865 0.00016 0.00000 0.00440 0.00434 3.08299 D4 0.30170 0.00044 0.00000 0.00230 0.00225 0.30394 D5 -0.61933 0.00026 0.00000 0.03804 0.03808 -0.58125 D6 2.88691 0.00054 0.00000 0.03594 0.03599 2.92289 D7 -0.00218 0.00007 0.00000 -0.00067 -0.00067 -0.00285 D8 -2.09987 -0.00014 0.00000 0.00282 0.00276 -2.09711 D9 2.16421 0.00006 0.00000 0.00163 0.00159 2.16581 D10 -2.16811 0.00000 0.00000 -0.00314 -0.00310 -2.17121 D11 2.01739 -0.00022 0.00000 0.00035 0.00033 2.01771 D12 -0.00172 -0.00002 0.00000 -0.00084 -0.00084 -0.00256 D13 2.09551 0.00021 0.00000 -0.00405 -0.00400 2.09151 D14 -0.00218 0.00000 0.00000 -0.00056 -0.00057 -0.00275 D15 -2.02128 0.00020 0.00000 -0.00175 -0.00173 -2.02302 D16 -1.13155 0.00045 0.00000 -0.01457 -0.01457 -1.14611 D17 -3.08713 0.00102 0.00000 0.00103 0.00105 -3.08607 D18 0.57237 0.00047 0.00000 -0.02063 -0.02064 0.55173 D19 1.64412 0.00021 0.00000 -0.01216 -0.01216 1.63196 D20 -0.31146 0.00078 0.00000 0.00344 0.00346 -0.30800 D21 -2.93515 0.00024 0.00000 -0.01821 -0.01824 -2.95339 D22 -0.00005 -0.00002 0.00000 -0.00206 -0.00205 -0.00210 D23 2.08987 0.00009 0.00000 -0.00033 -0.00034 2.08953 D24 -2.17950 0.00010 0.00000 0.00265 0.00262 -2.17688 D25 2.17942 -0.00012 0.00000 -0.00669 -0.00665 2.17276 D26 -2.01385 -0.00001 0.00000 -0.00496 -0.00494 -2.01879 D27 -0.00003 0.00000 0.00000 -0.00198 -0.00199 -0.00201 D28 -2.09023 -0.00008 0.00000 -0.00390 -0.00388 -2.09411 D29 -0.00031 0.00003 0.00000 -0.00217 -0.00217 -0.00248 D30 2.01351 0.00004 0.00000 0.00081 0.00079 2.01430 D31 1.12939 -0.00034 0.00000 0.01818 0.01819 1.14757 D32 -1.64405 -0.00017 0.00000 0.01557 0.01558 -1.62847 D33 -0.57439 -0.00042 0.00000 0.02398 0.02400 -0.55039 D34 2.93536 -0.00024 0.00000 0.02137 0.02139 2.95675 D35 3.08439 -0.00091 0.00000 0.00133 0.00131 3.08570 D36 0.31095 -0.00073 0.00000 -0.00128 -0.00129 0.30966 D37 -1.13191 -0.00022 0.00000 -0.01519 -0.01519 -1.14710 D38 0.62382 -0.00036 0.00000 -0.03947 -0.03951 0.58431 D39 -3.07505 -0.00023 0.00000 -0.00572 -0.00566 -3.08072 D40 1.64260 -0.00041 0.00000 -0.01288 -0.01287 1.62972 D41 -2.88485 -0.00055 0.00000 -0.03715 -0.03720 -2.92205 D42 -0.30055 -0.00042 0.00000 -0.00341 -0.00335 -0.30390 Item Value Threshold Converged? Maximum Force 0.003532 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.032982 0.001800 NO RMS Displacement 0.007752 0.001200 NO Predicted change in Energy= 9.810911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740576 -2.571384 0.278756 2 6 0 -1.435785 -1.423996 -0.060909 3 6 0 -0.822517 -0.363618 -0.692417 4 6 0 0.575828 0.339452 0.799464 5 6 0 0.355011 -0.520933 1.852895 6 6 0 0.647181 -1.871039 1.766134 7 1 0 -1.237771 -3.355575 0.818267 8 1 0 -2.353811 -1.228485 0.464699 9 1 0 -0.349451 -0.215223 2.606150 10 1 0 1.487486 -2.180217 1.172301 11 1 0 0.409824 -2.521441 2.587050 12 1 0 0.060005 -2.897981 -0.358999 13 1 0 -1.376424 0.533124 -0.897171 14 1 0 -0.008211 -0.557577 -1.364786 15 1 0 1.391314 0.143505 0.129089 16 1 0 0.291332 1.371675 0.879211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383902 0.000000 3 C 2.413322 1.378152 0.000000 4 C 3.236823 2.810085 2.162264 0.000000 5 C 2.807592 2.772205 2.808902 1.377947 0.000000 6 C 2.151429 2.806542 3.236789 2.413672 1.384080 7 H 1.073886 2.131468 3.377338 4.116153 3.412126 8 H 2.107244 1.075760 2.105178 3.339652 3.124970 9 H 3.334851 3.123212 3.335619 2.104262 1.075694 10 H 2.432220 3.261624 3.480419 2.705338 2.121068 11 H 2.579562 3.409156 4.114580 3.377533 2.131671 12 H 1.074396 2.121055 2.704258 3.476936 3.260347 13 H 3.380100 2.129126 1.073724 2.593717 3.416397 14 H 2.700556 2.118666 1.073682 2.414486 3.238324 15 H 3.455138 3.238156 2.415180 1.073692 2.118232 16 H 4.119842 3.417973 2.592666 1.073677 2.129338 6 7 8 9 10 6 C 0.000000 7 H 2.579795 0.000000 8 H 3.333551 2.427976 0.000000 9 H 2.107280 3.721216 3.103219 0.000000 10 H 1.074402 2.988952 4.020206 3.048190 0.000000 11 H 1.073902 2.557136 3.716691 2.428066 1.810885 12 H 2.432195 1.810957 3.048311 4.019571 2.213090 13 H 4.119244 4.252521 2.431716 3.726655 4.454987 14 H 3.457944 3.755839 3.049421 4.000248 3.362570 15 H 2.700378 4.430645 4.002618 3.048734 2.548965 16 H 3.380600 4.968779 3.732216 2.431289 3.759338 11 12 13 14 15 11 H 0.000000 12 H 2.990545 0.000000 13 H 4.965969 3.758382 0.000000 14 H 4.432665 2.548284 1.811160 0.000000 15 H 3.755907 3.355780 2.977480 2.163758 0.000000 16 H 4.252894 4.451589 2.576842 2.974435 1.811365 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 -1.077733 1.205494 0.180887 2 6 0 -1.386053 -0.003671 -0.417481 3 6 0 -1.078984 -1.207826 0.178356 4 6 0 1.083276 -1.204290 0.180437 5 6 0 1.386150 -0.000292 -0.417388 6 6 0 1.073690 1.209362 0.178249 7 1 0 -1.283016 2.123771 -0.336663 8 1 0 -1.552505 -0.000983 -1.480283 9 1 0 1.550714 0.000274 -1.480420 10 1 0 1.105718 1.280625 1.249807 11 1 0 1.274112 2.127104 -0.342180 12 1 0 -1.107359 1.273702 1.252706 13 1 0 -1.284893 -2.128748 -0.333880 14 1 0 -1.080268 -1.274437 1.249970 15 1 0 1.083481 -1.268242 1.252223 16 1 0 1.291944 -2.125735 -0.329640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5294431 3.7391066 2.3734766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6084274576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602687852 A.U. after 11 cycles Convg = 0.3607D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002570549 0.002228328 0.002821662 2 6 0.000219820 -0.000540296 -0.001523267 3 6 -0.000993895 -0.001148921 0.000052004 4 6 0.000310164 -0.000624626 0.001198375 5 6 0.001370908 -0.000001953 0.000098636 6 6 -0.002887499 -0.000506080 -0.003165808 7 1 -0.000008930 0.000042389 -0.000248463 8 1 -0.000658937 0.000124076 -0.000427521 9 1 0.000227342 0.000543310 0.000640049 10 1 0.000077124 -0.000236639 0.000430137 11 1 0.000231871 0.000198526 0.000002764 12 1 -0.000306422 -0.000413805 0.000025957 13 1 0.000205183 0.000103808 0.000473988 14 1 -0.000874904 -0.000265154 -0.001055517 15 1 0.000924500 0.000702688 0.000830498 16 1 -0.000406872 -0.000205651 -0.000153493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165808 RMS 0.001055632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002348499 RMS 0.000490785 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 --- -0.07826 0.00579 0.01402 0.01499 0.01987 Eigenvalues --- 0.02320 0.04026 0.04400 0.05204 0.05245 Eigenvalues --- 0.06183 0.06296 0.06415 0.06569 0.07306 Eigenvalues --- 0.07848 0.08087 0.08267 0.08703 0.08991 Eigenvalues --- 0.09609 0.09987 0.14218 0.15022 0.15139 Eigenvalues --- 0.15775 0.19194 0.25520 0.34428 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34446 Eigenvalues --- 0.34509 0.34598 0.35299 0.38660 0.40710 Eigenvalues --- 0.41652 0.470271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58393 -0.56926 -0.13868 -0.13573 0.12833 R10 D4 D42 D39 D3 1 0.12570 -0.12569 0.12454 0.12023 -0.11673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05247 -0.13868 -0.00331 -0.07826 2 R2 -0.62550 0.58393 0.00003 0.00579 3 R3 0.00520 -0.00057 0.00041 0.01402 4 R4 0.00417 -0.00223 -0.00089 0.01499 5 R5 -0.04451 0.12833 -0.00001 0.01987 6 R6 0.00121 -0.01417 0.00002 0.02320 7 R7 0.55436 -0.56926 0.00027 0.04026 8 R8 -0.00228 0.00366 -0.00163 0.04400 9 R9 -0.00128 0.00336 -0.00086 0.05204 10 R10 -0.04657 0.12570 0.00029 0.05245 11 R11 -0.00128 0.00362 0.00044 0.06183 12 R12 -0.00227 0.00348 -0.00002 0.06296 13 R13 0.04996 -0.13573 -0.00007 0.06415 14 R14 0.00122 -0.01588 -0.00001 0.06569 15 R15 0.00417 -0.00232 0.00040 0.07306 16 R16 0.00520 -0.00061 0.00000 0.07848 17 A1 0.09880 -0.10289 -0.00035 0.08087 18 A2 -0.03241 0.03666 -0.00001 0.08267 19 A3 -0.01844 0.03952 0.00004 0.08703 20 A4 0.01896 0.02026 -0.00102 0.08991 21 A5 0.02413 -0.11196 0.00055 0.09609 22 A6 -0.02193 0.02145 0.00080 0.09987 23 A7 0.00607 0.05381 0.00068 0.14218 24 A8 -0.00681 -0.02440 0.00012 0.15022 25 A9 0.00539 -0.02464 0.00005 0.15139 26 A10 -0.14270 0.10948 0.00004 0.15775 27 A11 0.04372 -0.03734 -0.00004 0.19194 28 A12 0.00971 -0.02484 -0.00007 0.25520 29 A13 -0.02759 0.02874 -0.00001 0.34428 30 A14 0.02400 -0.00525 0.00001 0.34436 31 A15 0.01918 -0.00302 0.00000 0.34436 32 A16 -0.11697 0.09872 0.00005 0.34438 33 A17 0.01539 -0.00424 -0.00001 0.34441 34 A18 -0.03537 0.03042 0.00000 0.34441 35 A19 0.00904 -0.02394 -0.00003 0.34446 36 A20 0.04075 -0.03422 -0.00033 0.34509 37 A21 0.01746 -0.00282 -0.00004 0.34598 38 A22 0.00021 0.05784 0.00061 0.35299 39 A23 0.00821 -0.03358 0.00008 0.38660 40 A24 -0.00420 -0.02035 -0.00031 0.40710 41 A25 0.08846 -0.09591 0.00025 0.41652 42 A26 0.01921 -0.11090 -0.00146 0.47027 43 A27 0.03342 0.01047 0.000001000.00000 44 A28 -0.01613 0.03532 0.000001000.00000 45 A29 -0.03547 0.04136 0.000001000.00000 46 A30 -0.02059 0.02161 0.000001000.00000 47 D1 0.09824 -0.08698 0.000001000.00000 48 D2 0.08281 -0.09594 0.000001000.00000 49 D3 0.17578 -0.11673 0.000001000.00000 50 D4 0.16035 -0.12569 0.000001000.00000 51 D5 0.01706 0.09392 0.000001000.00000 52 D6 0.00163 0.08496 0.000001000.00000 53 D7 0.00340 -0.00314 0.000001000.00000 54 D8 0.00003 0.00745 0.000001000.00000 55 D9 0.01262 0.00918 0.000001000.00000 56 D10 -0.00724 -0.01162 0.000001000.00000 57 D11 -0.01061 -0.00103 0.000001000.00000 58 D12 0.00199 0.00070 0.000001000.00000 59 D13 0.00740 -0.01067 0.000001000.00000 60 D14 0.00403 -0.00008 0.000001000.00000 61 D15 0.01663 0.00165 0.000001000.00000 62 D16 0.01998 -0.01915 0.000001000.00000 63 D17 0.13491 -0.11499 0.000001000.00000 64 D18 -0.03275 0.03165 0.000001000.00000 65 D19 0.03304 -0.01006 0.000001000.00000 66 D20 0.14797 -0.10590 0.000001000.00000 67 D21 -0.01969 0.04074 0.000001000.00000 68 D22 0.00151 0.00053 0.000001000.00000 69 D23 -0.00045 -0.01238 0.000001000.00000 70 D24 0.01741 -0.01331 0.000001000.00000 71 D25 -0.01841 0.01477 0.000001000.00000 72 D26 -0.02038 0.00185 0.000001000.00000 73 D27 -0.00251 0.00093 0.000001000.00000 74 D28 0.00386 0.01325 0.000001000.00000 75 D29 0.00190 0.00034 0.000001000.00000 76 D30 0.01976 -0.00059 0.000001000.00000 77 D31 -0.02163 0.01527 0.000001000.00000 78 D32 -0.03390 0.00827 0.000001000.00000 79 D33 0.02628 -0.03062 0.000001000.00000 80 D34 0.01400 -0.03762 0.000001000.00000 81 D35 -0.12948 0.10708 0.000001000.00000 82 D36 -0.14176 0.10008 0.000001000.00000 83 D37 -0.08697 0.08537 0.000001000.00000 84 D38 -0.01701 -0.09146 0.000001000.00000 85 D39 -0.17385 0.12023 0.000001000.00000 86 D40 -0.07226 0.08967 0.000001000.00000 87 D41 -0.00230 -0.08715 0.000001000.00000 88 D42 -0.15913 0.12454 0.000001000.00000 RFO step: Lambda0=1.394621570D-04 Lambda=-1.79671896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676631 RMS(Int)= 0.00006411 Iteration 2 RMS(Cart)= 0.00006255 RMS(Int)= 0.00004416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61520 -0.00027 0.00000 -0.00437 -0.00437 2.61083 R2 4.06561 -0.00235 0.00000 0.00158 0.00160 4.06721 R3 2.02935 -0.00015 0.00000 0.00014 0.00014 2.02949 R4 2.03031 -0.00012 0.00000 0.00004 0.00004 2.03035 R5 2.60433 -0.00106 0.00000 0.00461 0.00461 2.60894 R6 2.03289 0.00038 0.00000 0.00030 0.00030 2.03319 R7 4.08609 0.00213 0.00000 -0.04103 -0.04105 4.04504 R8 2.02904 -0.00011 0.00000 0.00031 0.00031 2.02936 R9 2.02897 0.00005 0.00000 0.00062 0.00062 2.02959 R10 2.60394 -0.00089 0.00000 0.00494 0.00494 2.60888 R11 2.02898 0.00006 0.00000 0.00067 0.00067 2.02966 R12 2.02896 -0.00010 0.00000 0.00034 0.00034 2.02929 R13 2.61553 -0.00039 0.00000 -0.00463 -0.00463 2.61091 R14 2.03277 0.00045 0.00000 0.00044 0.00044 2.03321 R15 2.03033 -0.00011 0.00000 0.00008 0.00008 2.03041 R16 2.02938 -0.00017 0.00000 0.00009 0.00009 2.02947 A1 1.79654 0.00066 0.00000 0.00243 0.00240 1.79894 A2 2.08997 -0.00023 0.00000 -0.00227 -0.00227 2.08770 A3 2.07221 0.00010 0.00000 0.00349 0.00350 2.07571 A4 1.76097 -0.00017 0.00000 0.00108 0.00109 1.76206 A5 1.59948 -0.00003 0.00000 -0.00358 -0.00357 1.59591 A6 2.00560 -0.00011 0.00000 -0.00121 -0.00121 2.00439 A7 2.12568 -0.00032 0.00000 0.00108 0.00106 2.12674 A8 2.04818 0.00025 0.00000 -0.00047 -0.00047 2.04771 A9 2.05307 -0.00001 0.00000 -0.00163 -0.00162 2.05145 A10 1.79446 -0.00024 0.00000 0.01005 0.01002 1.80448 A11 2.09488 0.00003 0.00000 -0.00492 -0.00505 2.08983 A12 2.07768 -0.00014 0.00000 -0.00421 -0.00437 2.07331 A13 1.76566 0.00006 0.00000 0.00770 0.00774 1.77340 A14 1.57113 0.00063 0.00000 0.01074 0.01076 1.58190 A15 2.00722 -0.00009 0.00000 -0.00452 -0.00467 2.00255 A16 1.79344 -0.00014 0.00000 0.01001 0.00998 1.80343 A17 1.57185 0.00062 0.00000 0.01039 0.01041 1.58226 A18 1.76449 0.00004 0.00000 0.00848 0.00853 1.77302 A19 2.07726 -0.00012 0.00000 -0.00350 -0.00366 2.07360 A20 2.09560 -0.00002 0.00000 -0.00549 -0.00563 2.08997 A21 2.00764 -0.00010 0.00000 -0.00477 -0.00493 2.00271 A22 2.12624 -0.00039 0.00000 0.00102 0.00100 2.12724 A23 2.05198 0.00009 0.00000 -0.00152 -0.00151 2.05048 A24 2.04807 0.00023 0.00000 -0.00023 -0.00023 2.04784 A25 1.79744 0.00060 0.00000 0.00247 0.00244 1.79988 A26 1.59951 -0.00007 0.00000 -0.00374 -0.00373 1.59577 A27 1.76069 -0.00008 0.00000 0.00032 0.00032 1.76102 A28 2.07196 0.00018 0.00000 0.00403 0.00403 2.07600 A29 2.09002 -0.00031 0.00000 -0.00242 -0.00242 2.08760 A30 2.00544 -0.00010 0.00000 -0.00113 -0.00114 2.00430 D1 1.14967 -0.00006 0.00000 -0.01580 -0.01580 1.13388 D2 -1.62937 0.00021 0.00000 -0.01228 -0.01226 -1.64163 D3 3.08299 0.00009 0.00000 -0.01382 -0.01382 3.06916 D4 0.30394 0.00035 0.00000 -0.01029 -0.01029 0.29366 D5 -0.58125 -0.00044 0.00000 -0.01412 -0.01412 -0.59537 D6 2.92289 -0.00018 0.00000 -0.01059 -0.01058 2.91231 D7 -0.00285 0.00006 0.00000 0.00082 0.00082 -0.00203 D8 -2.09711 -0.00021 0.00000 -0.00272 -0.00272 -2.09983 D9 2.16581 -0.00007 0.00000 -0.00075 -0.00075 2.16505 D10 -2.17121 0.00013 0.00000 0.00192 0.00192 -2.16929 D11 2.01771 -0.00014 0.00000 -0.00162 -0.00162 2.01610 D12 -0.00256 -0.00001 0.00000 0.00036 0.00035 -0.00220 D13 2.09151 0.00027 0.00000 0.00384 0.00384 2.09535 D14 -0.00275 0.00000 0.00000 0.00030 0.00030 -0.00245 D15 -2.02302 0.00013 0.00000 0.00227 0.00227 -2.02075 D16 -1.14611 0.00050 0.00000 0.01121 0.01123 -1.13488 D17 -3.08607 0.00059 0.00000 -0.00320 -0.00314 -3.08921 D18 0.55173 0.00107 0.00000 0.02857 0.02853 0.58025 D19 1.63196 0.00029 0.00000 0.00790 0.00792 1.63988 D20 -0.30800 0.00037 0.00000 -0.00650 -0.00645 -0.31445 D21 -2.95339 0.00085 0.00000 0.02526 0.02521 -2.92818 D22 -0.00210 -0.00001 0.00000 0.00074 0.00074 -0.00136 D23 2.08953 0.00002 0.00000 0.00116 0.00117 2.09070 D24 -2.17688 0.00005 0.00000 -0.00066 -0.00066 -2.17754 D25 2.17276 -0.00005 0.00000 0.00250 0.00250 2.17527 D26 -2.01879 -0.00003 0.00000 0.00291 0.00293 -2.01587 D27 -0.00201 0.00001 0.00000 0.00110 0.00110 -0.00092 D28 -2.09411 0.00000 0.00000 0.00095 0.00094 -2.09317 D29 -0.00248 0.00002 0.00000 0.00137 0.00136 -0.00112 D30 2.01430 0.00006 0.00000 -0.00045 -0.00047 2.01383 D31 1.14757 -0.00046 0.00000 -0.01192 -0.01194 1.13563 D32 -1.62847 -0.00028 0.00000 -0.00957 -0.00959 -1.63806 D33 -0.55039 -0.00107 0.00000 -0.02904 -0.02901 -0.57940 D34 2.95675 -0.00089 0.00000 -0.02670 -0.02666 2.93010 D35 3.08570 -0.00052 0.00000 0.00317 0.00311 3.08881 D36 0.30966 -0.00034 0.00000 0.00551 0.00546 0.31512 D37 -1.14710 0.00007 0.00000 0.01504 0.01503 -1.13206 D38 0.58431 0.00040 0.00000 0.01336 0.01336 0.59767 D39 -3.08072 -0.00011 0.00000 0.01404 0.01405 -3.06667 D40 1.62972 -0.00014 0.00000 0.01245 0.01243 1.64216 D41 -2.92205 0.00019 0.00000 0.01077 0.01076 -2.91129 D42 -0.30390 -0.00032 0.00000 0.01145 0.01145 -0.29245 Item Value Threshold Converged? Maximum Force 0.002348 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.028455 0.001800 NO RMS Displacement 0.006768 0.001200 NO Predicted change in Energy=-2.054486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741383 -2.571305 0.278847 2 6 0 -1.434501 -1.426808 -0.065396 3 6 0 -0.816149 -0.359103 -0.684814 4 6 0 0.567577 0.337416 0.792373 5 6 0 0.360258 -0.521796 1.852900 6 6 0 0.647375 -1.870488 1.766292 7 1 0 -1.242164 -3.352748 0.819173 8 1 0 -2.359006 -1.235302 0.450563 9 1 0 -0.334393 -0.212474 2.614084 10 1 0 1.484893 -2.186753 1.172179 11 1 0 0.407706 -2.517938 2.588929 12 1 0 0.061444 -2.902729 -0.353604 13 1 0 -1.376384 0.532925 -0.893765 14 1 0 -0.009206 -0.553059 -1.366522 15 1 0 1.390306 0.150227 0.127800 16 1 0 0.287066 1.370218 0.880695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381590 0.000000 3 C 2.414140 1.380591 0.000000 4 C 3.230750 2.802958 2.140542 0.000000 5 C 2.809225 2.778502 2.801856 1.380559 0.000000 6 C 2.152275 2.808228 3.230187 2.414482 1.381632 7 H 1.073958 2.128075 3.377185 4.110133 3.413304 8 H 2.105017 1.075917 2.106470 3.339935 3.141662 9 H 3.344108 3.140774 3.337112 2.105839 1.075928 10 H 2.429450 3.260670 3.476136 2.712407 2.121383 11 H 2.580646 3.410240 4.108014 3.377309 2.128044 12 H 1.074415 2.121145 2.711070 3.473899 3.259876 13 H 3.378534 2.128409 1.073889 2.580749 3.416509 14 H 2.704929 2.118450 1.074012 2.405505 3.240704 15 H 3.460297 3.240972 2.405868 1.074049 2.118628 16 H 4.117710 3.417929 2.580398 1.073856 2.128439 6 7 8 9 10 6 C 0.000000 7 H 2.581567 0.000000 8 H 3.342594 2.422146 0.000000 9 H 2.105144 3.729219 3.134654 0.000000 10 H 1.074444 2.986804 4.025115 3.047404 0.000000 11 H 1.073948 2.559495 3.724575 2.422087 1.810302 12 H 2.429567 1.810336 3.047224 4.025087 2.206092 13 H 4.116782 4.248603 2.428866 3.734483 4.455522 14 H 3.461393 3.759748 3.047755 4.008362 3.368425 15 H 2.705529 4.436072 4.010138 3.047580 2.561474 16 H 3.378798 4.964750 3.738375 2.428119 3.764544 11 12 13 14 15 11 H 0.000000 12 H 2.987718 0.000000 13 H 4.961844 3.763355 0.000000 14 H 4.436232 2.559676 1.808877 0.000000 15 H 3.760553 3.364247 2.973992 2.164773 0.000000 16 H 4.248573 4.453366 2.572320 2.972668 1.808969 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 -1.079311 1.204500 0.179510 2 6 0 -1.389179 -0.004086 -0.413864 3 6 0 -1.067004 -1.209607 0.176859 4 6 0 1.073530 -1.204445 0.178396 5 6 0 1.389316 0.002085 -0.413640 6 6 0 1.072956 1.210037 0.177695 7 1 0 -1.286267 2.120282 -0.341931 8 1 0 -1.567679 -0.001992 -1.474869 9 1 0 1.566971 0.003040 -1.474799 10 1 0 1.100494 1.287596 1.248982 11 1 0 1.273218 2.125890 -0.346206 12 1 0 -1.105581 1.279297 1.250996 13 1 0 -1.280514 -2.128314 -0.336589 14 1 0 -1.079524 -1.280245 1.248472 15 1 0 1.085239 -1.273832 1.250137 16 1 0 1.291799 -2.122624 -0.333925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318987 3.7497411 2.3754383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7179895820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602742457 A.U. after 11 cycles Convg = 0.2478D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159319 0.001358068 -0.000051180 2 6 -0.000237989 -0.002084154 0.000301202 3 6 0.001093943 0.000524628 -0.000080669 4 6 0.000020534 -0.000149907 -0.001288926 5 6 0.000456282 -0.001660908 0.001175490 6 6 -0.000509513 0.001082472 -0.000451919 7 1 0.000156739 -0.000031995 -0.000121158 8 1 -0.000365149 0.000262873 -0.000035435 9 1 -0.000123750 0.000318504 0.000253165 10 1 -0.000392964 -0.000116864 -0.000080215 11 1 0.000219780 -0.000003376 -0.000074118 12 1 0.000059324 0.000073971 0.000382412 13 1 0.000213461 0.000217346 0.000481571 14 1 -0.000708378 -0.000211231 -0.000878571 15 1 0.000751464 0.000538265 0.000718400 16 1 -0.000474465 -0.000117693 -0.000250048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084154 RMS 0.000639558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001124871 RMS 0.000335852 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07677 0.00571 0.01393 0.01634 0.01987 Eigenvalues --- 0.02318 0.03124 0.04064 0.05094 0.05259 Eigenvalues --- 0.06184 0.06296 0.06434 0.06587 0.07292 Eigenvalues --- 0.07836 0.08048 0.08280 0.08707 0.08833 Eigenvalues --- 0.09632 0.09948 0.14246 0.15013 0.15135 Eigenvalues --- 0.15868 0.19254 0.25631 0.34428 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34448 Eigenvalues --- 0.34508 0.34598 0.35295 0.38658 0.40738 Eigenvalues --- 0.41841 0.470441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58877 -0.53245 -0.16344 -0.16276 0.14921 R10 A5 A26 D41 D6 1 0.14791 -0.12059 -0.11914 -0.11554 0.11404 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05216 -0.16344 0.00070 -0.07677 2 R2 -0.62944 0.58877 -0.00010 0.00571 3 R3 0.00502 -0.00418 0.00013 0.01393 4 R4 0.00399 -0.00888 -0.00002 0.01634 5 R5 -0.04485 0.14921 -0.00005 0.01987 6 R6 0.00105 -0.00234 -0.00024 0.02318 7 R7 0.55245 -0.53245 0.00169 0.03124 8 R8 -0.00246 0.00284 -0.00017 0.04064 9 R9 -0.00148 0.00559 -0.00056 0.05094 10 R10 -0.04690 0.14791 0.00005 0.05259 11 R11 -0.00148 0.00492 0.00005 0.06184 12 R12 -0.00245 0.00318 0.00000 0.06296 13 R13 0.04962 -0.16276 0.00001 0.06434 14 R14 0.00105 -0.00381 -0.00001 0.06587 15 R15 0.00399 -0.00979 0.00005 0.07292 16 R16 0.00502 -0.00395 0.00000 0.07836 17 A1 0.10073 -0.09166 -0.00019 0.08048 18 A2 -0.03244 0.04093 -0.00001 0.08280 19 A3 -0.01839 0.04471 -0.00009 0.08707 20 A4 0.01851 0.00769 -0.00051 0.08833 21 A5 0.02207 -0.12059 0.00057 0.09632 22 A6 -0.02179 0.01647 -0.00043 0.09948 23 A7 0.00581 0.02607 0.00005 0.14246 24 A8 -0.00671 -0.00403 0.00004 0.15013 25 A9 0.00511 -0.02229 -0.00009 0.15135 26 A10 -0.14162 0.10355 0.00002 0.15868 27 A11 0.04583 -0.04027 -0.00010 0.19254 28 A12 0.01200 -0.03234 -0.00076 0.25631 29 A13 -0.02848 -0.00184 0.00003 0.34428 30 A14 0.02184 0.06286 -0.00001 0.34436 31 A15 0.02030 -0.01117 0.00001 0.34436 32 A16 -0.11525 0.09903 -0.00003 0.34439 33 A17 0.01313 0.06475 0.00000 0.34441 34 A18 -0.03650 -0.00135 -0.00003 0.34441 35 A19 0.01107 -0.03298 0.00011 0.34448 36 A20 0.04262 -0.03858 -0.00032 0.34508 37 A21 0.01863 -0.01088 0.00001 0.34598 38 A22 -0.00009 0.02890 0.00046 0.35295 39 A23 0.00796 -0.02563 0.00015 0.38658 40 A24 -0.00412 -0.00348 -0.00071 0.40738 41 A25 0.09024 -0.09098 0.00196 0.41841 42 A26 0.01711 -0.11914 -0.00010 0.47044 43 A27 0.03320 0.00584 0.000001000.00000 44 A28 -0.01607 0.04269 0.000001000.00000 45 A29 -0.03545 0.04254 0.000001000.00000 46 A30 -0.02037 0.01662 0.000001000.00000 47 D1 0.09500 -0.07513 0.000001000.00000 48 D2 0.08112 -0.06940 0.000001000.00000 49 D3 0.17308 -0.11043 0.000001000.00000 50 D4 0.15921 -0.10470 0.000001000.00000 51 D5 0.01462 0.10831 0.000001000.00000 52 D6 0.00074 0.11404 0.000001000.00000 53 D7 0.00341 -0.00057 0.000001000.00000 54 D8 0.00040 0.00388 0.000001000.00000 55 D9 0.01343 0.01301 0.000001000.00000 56 D10 -0.00804 -0.01281 0.000001000.00000 57 D11 -0.01105 -0.00836 0.000001000.00000 58 D12 0.00199 0.00077 0.000001000.00000 59 D13 0.00706 -0.00327 0.000001000.00000 60 D14 0.00405 0.00118 0.000001000.00000 61 D15 0.01709 0.01031 0.000001000.00000 62 D16 0.02263 -0.02344 0.000001000.00000 63 D17 0.13676 -0.07525 0.000001000.00000 64 D18 -0.03119 0.10179 0.000001000.00000 65 D19 0.03418 -0.02552 0.000001000.00000 66 D20 0.14831 -0.07733 0.000001000.00000 67 D21 -0.01964 0.09971 0.000001000.00000 68 D22 0.00144 0.00141 0.000001000.00000 69 D23 -0.00059 0.00005 0.000001000.00000 70 D24 0.01756 0.00379 0.000001000.00000 71 D25 -0.01880 -0.00108 0.000001000.00000 72 D26 -0.02083 -0.00243 0.000001000.00000 73 D27 -0.00268 0.00130 0.000001000.00000 74 D28 0.00400 0.00187 0.000001000.00000 75 D29 0.00197 0.00052 0.000001000.00000 76 D30 0.02012 0.00426 0.000001000.00000 77 D31 -0.02429 0.02242 0.000001000.00000 78 D32 -0.03503 0.02431 0.000001000.00000 79 D33 0.02463 -0.10222 0.000001000.00000 80 D34 0.01389 -0.10034 0.000001000.00000 81 D35 -0.13120 0.07245 0.000001000.00000 82 D36 -0.14193 0.07433 0.000001000.00000 83 D37 -0.08359 0.07282 0.000001000.00000 84 D38 -0.01455 -0.10922 0.000001000.00000 85 D39 -0.17116 0.10916 0.000001000.00000 86 D40 -0.07046 0.06650 0.000001000.00000 87 D41 -0.00142 -0.11554 0.000001000.00000 88 D42 -0.15803 0.10284 0.000001000.00000 RFO step: Lambda0=6.398639994D-06 Lambda=-1.26591652D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00804889 RMS(Int)= 0.00006178 Iteration 2 RMS(Cart)= 0.00005687 RMS(Int)= 0.00001047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61083 -0.00108 0.00000 0.00102 0.00102 2.61185 R2 4.06721 -0.00018 0.00000 -0.00828 -0.00828 4.05893 R3 2.02949 -0.00011 0.00000 -0.00030 -0.00030 2.02919 R4 2.03035 -0.00020 0.00000 -0.00049 -0.00049 2.02986 R5 2.60894 0.00088 0.00000 -0.00068 -0.00068 2.60826 R6 2.03319 0.00034 0.00000 0.00180 0.00180 2.03499 R7 4.04504 0.00011 0.00000 0.01792 0.01792 4.06296 R8 2.02936 -0.00002 0.00000 -0.00012 -0.00012 2.02923 R9 2.02959 0.00006 0.00000 0.00028 0.00028 2.02987 R10 2.60888 0.00091 0.00000 -0.00060 -0.00061 2.60827 R11 2.02966 0.00004 0.00000 0.00019 0.00019 2.02985 R12 2.02929 -0.00001 0.00000 -0.00007 -0.00007 2.02923 R13 2.61091 -0.00112 0.00000 0.00054 0.00053 2.61144 R14 2.03321 0.00035 0.00000 0.00191 0.00191 2.03512 R15 2.03041 -0.00023 0.00000 -0.00055 -0.00055 2.02985 R16 2.02947 -0.00010 0.00000 -0.00028 -0.00028 2.02919 A1 1.79894 0.00028 0.00000 0.00370 0.00370 1.80264 A2 2.08770 0.00004 0.00000 -0.00090 -0.00089 2.08680 A3 2.07571 0.00006 0.00000 0.00127 0.00127 2.07698 A4 1.76206 -0.00023 0.00000 -0.00317 -0.00318 1.75888 A5 1.59591 -0.00017 0.00000 0.00049 0.00049 1.59640 A6 2.00439 -0.00005 0.00000 -0.00093 -0.00093 2.00346 A7 2.12674 -0.00054 0.00000 -0.00405 -0.00405 2.12269 A8 2.04771 0.00035 0.00000 0.00268 0.00267 2.05038 A9 2.05145 0.00013 0.00000 -0.00050 -0.00050 2.05095 A10 1.80448 -0.00007 0.00000 -0.00216 -0.00216 1.80232 A11 2.08983 0.00007 0.00000 -0.00334 -0.00337 2.08645 A12 2.07331 -0.00014 0.00000 0.00082 0.00078 2.07409 A13 1.77340 -0.00031 0.00000 -0.00485 -0.00487 1.76853 A14 1.58190 0.00069 0.00000 0.01897 0.01896 1.60085 A15 2.00255 -0.00008 0.00000 -0.00297 -0.00297 1.99959 A16 1.80343 0.00006 0.00000 -0.00182 -0.00183 1.80160 A17 1.58226 0.00068 0.00000 0.01962 0.01960 1.60186 A18 1.77302 -0.00036 0.00000 -0.00464 -0.00465 1.76838 A19 2.07360 -0.00016 0.00000 0.00018 0.00013 2.07373 A20 2.08997 0.00005 0.00000 -0.00316 -0.00319 2.08678 A21 2.00271 -0.00007 0.00000 -0.00312 -0.00313 1.99958 A22 2.12724 -0.00056 0.00000 -0.00520 -0.00521 2.12203 A23 2.05048 0.00021 0.00000 0.00100 0.00100 2.05148 A24 2.04784 0.00030 0.00000 0.00284 0.00284 2.05068 A25 1.79988 0.00018 0.00000 0.00238 0.00237 1.80225 A26 1.59577 -0.00017 0.00000 0.00010 0.00011 1.59588 A27 1.76102 -0.00011 0.00000 -0.00191 -0.00191 1.75911 A28 2.07600 0.00010 0.00000 0.00190 0.00190 2.07789 A29 2.08760 0.00000 0.00000 -0.00139 -0.00139 2.08621 A30 2.00430 -0.00005 0.00000 -0.00078 -0.00078 2.00352 D1 1.13388 0.00013 0.00000 0.00278 0.00279 1.13666 D2 -1.64163 0.00027 0.00000 0.00855 0.00856 -1.63306 D3 3.06916 0.00006 0.00000 0.00100 0.00100 3.07017 D4 0.29366 0.00020 0.00000 0.00678 0.00678 0.30044 D5 -0.59537 0.00015 0.00000 -0.00042 -0.00042 -0.59579 D6 2.91231 0.00029 0.00000 0.00535 0.00536 2.91767 D7 -0.00203 0.00003 0.00000 -0.00139 -0.00140 -0.00343 D8 -2.09983 -0.00005 0.00000 -0.00379 -0.00379 -2.10363 D9 2.16505 0.00006 0.00000 -0.00278 -0.00279 2.16227 D10 -2.16929 -0.00002 0.00000 -0.00055 -0.00055 -2.16984 D11 2.01610 -0.00011 0.00000 -0.00294 -0.00294 2.01315 D12 -0.00220 0.00000 0.00000 -0.00194 -0.00194 -0.00414 D13 2.09535 0.00010 0.00000 0.00067 0.00068 2.09603 D14 -0.00245 0.00001 0.00000 -0.00172 -0.00172 -0.00417 D15 -2.02075 0.00012 0.00000 -0.00071 -0.00071 -2.02146 D16 -1.13488 0.00001 0.00000 0.00263 0.00263 -1.13225 D17 -3.08921 0.00042 0.00000 0.01186 0.01185 -3.07736 D18 0.58025 0.00075 0.00000 0.02410 0.02410 0.60435 D19 1.63988 -0.00008 0.00000 -0.00253 -0.00252 1.63736 D20 -0.31445 0.00032 0.00000 0.00670 0.00670 -0.30775 D21 -2.92818 0.00066 0.00000 0.01895 0.01895 -2.90922 D22 -0.00136 0.00001 0.00000 -0.00366 -0.00366 -0.00501 D23 2.09070 0.00004 0.00000 0.00175 0.00177 2.09246 D24 -2.17754 0.00009 0.00000 0.00259 0.00259 -2.17495 D25 2.17527 -0.00008 0.00000 -0.01035 -0.01035 2.16492 D26 -2.01587 -0.00005 0.00000 -0.00495 -0.00493 -2.02079 D27 -0.00092 0.00000 0.00000 -0.00410 -0.00410 -0.00502 D28 -2.09317 -0.00003 0.00000 -0.00952 -0.00954 -2.10270 D29 -0.00112 0.00000 0.00000 -0.00411 -0.00411 -0.00523 D30 2.01383 0.00005 0.00000 -0.00327 -0.00329 2.01055 D31 1.13563 0.00002 0.00000 0.00298 0.00297 1.13861 D32 -1.63806 0.00010 0.00000 0.00649 0.00648 -1.63158 D33 -0.57940 -0.00077 0.00000 -0.01925 -0.01925 -0.59864 D34 2.93010 -0.00069 0.00000 -0.01574 -0.01574 2.91435 D35 3.08881 -0.00037 0.00000 -0.00564 -0.00564 3.08316 D36 0.31512 -0.00029 0.00000 -0.00214 -0.00214 0.31298 D37 -1.13206 -0.00011 0.00000 -0.00262 -0.00262 -1.13469 D38 0.59767 -0.00018 0.00000 -0.00046 -0.00046 0.59722 D39 -3.06667 -0.00010 0.00000 -0.00125 -0.00125 -3.06792 D40 1.64216 -0.00021 0.00000 -0.00648 -0.00649 1.63566 D41 -2.91129 -0.00028 0.00000 -0.00432 -0.00433 -2.91562 D42 -0.29245 -0.00020 0.00000 -0.00512 -0.00512 -0.29757 Item Value Threshold Converged? Maximum Force 0.001125 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.038629 0.001800 NO RMS Displacement 0.008042 0.001200 NO Predicted change in Energy=-6.033010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738521 -2.569346 0.279288 2 6 0 -1.436766 -1.427769 -0.066453 3 6 0 -0.818682 -0.362037 -0.688729 4 6 0 0.573210 0.335458 0.794088 5 6 0 0.359797 -0.521097 1.855137 6 6 0 0.645897 -1.870076 1.765177 7 1 0 -1.236530 -3.351337 0.821067 8 1 0 -2.359672 -1.233290 0.453230 9 1 0 -0.339746 -0.210654 2.612804 10 1 0 1.483834 -2.187234 1.172665 11 1 0 0.403913 -2.518352 2.586290 12 1 0 0.064424 -2.900215 -0.352864 13 1 0 -1.379080 0.531795 -0.889017 14 1 0 -0.026358 -0.558277 -1.386964 15 1 0 1.408463 0.155303 0.143168 16 1 0 0.289253 1.367413 0.880850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382129 0.000000 3 C 2.411575 1.380231 0.000000 4 C 3.228551 2.808826 2.150025 0.000000 5 C 2.808011 2.782481 2.808089 1.380239 0.000000 6 C 2.147896 2.808556 3.231226 2.410950 1.381915 7 H 1.073801 2.127887 3.374907 4.107109 3.409958 8 H 2.107945 1.076869 2.106609 3.343494 3.141349 9 H 3.341817 3.140579 3.339523 2.107002 1.076937 10 H 2.425488 3.262224 3.478177 2.708604 2.122555 11 H 2.574881 3.408008 4.107332 3.374149 2.127335 12 H 1.074156 2.122193 2.708326 3.470439 3.259251 13 H 3.375252 2.125989 1.073824 2.585116 3.415063 14 H 2.707021 2.118729 1.074160 2.432125 3.265228 15 H 3.471567 3.262727 2.433078 1.074151 2.118503 16 H 4.112939 3.419001 2.584975 1.073820 2.126190 6 7 8 9 10 6 C 0.000000 7 H 2.574686 0.000000 8 H 3.340680 2.425464 0.000000 9 H 2.107995 3.725376 3.128841 0.000000 10 H 1.074150 2.979788 4.024939 3.050625 0.000000 11 H 1.073799 2.549691 3.720044 2.424706 1.809477 12 H 2.425983 1.809450 3.050356 4.023963 2.202341 13 H 4.112695 4.245400 2.424606 3.727492 4.454204 14 H 3.479760 3.760465 3.047344 4.027058 3.389082 15 H 2.704548 4.444329 4.027800 3.047829 2.559888 16 H 3.374991 4.959656 3.736753 2.426026 3.761343 11 12 13 14 15 11 H 0.000000 12 H 2.983236 0.000000 13 H 4.955826 3.761630 0.000000 14 H 4.451266 2.561694 1.807226 0.000000 15 H 3.758510 3.374712 2.996256 2.215675 0.000000 16 H 4.245096 4.448061 2.571774 2.991801 1.807212 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 -1.069771 1.208576 0.181362 2 6 0 -1.391601 0.003972 -0.414992 3 6 0 -1.078826 -1.202978 0.177021 4 6 0 1.071190 -1.207998 0.181071 5 6 0 1.390864 -0.005294 -0.415897 6 6 0 1.078114 1.202939 0.177441 7 1 0 -1.269089 2.126941 -0.338183 8 1 0 -1.565566 0.006458 -1.477714 9 1 0 1.563244 -0.007298 -1.478946 10 1 0 1.107216 1.281213 1.248340 11 1 0 1.280573 2.118050 -0.346607 12 1 0 -1.095120 1.282529 1.252670 13 1 0 -1.290941 -2.118401 -0.342695 14 1 0 -1.113300 -1.279096 1.247926 15 1 0 1.102370 -1.278666 1.252441 16 1 0 1.280801 -2.127026 -0.333265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368333 3.7385085 2.3741089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6316671700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602756611 A.U. after 11 cycles Convg = 0.4725D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497157 0.000756448 0.000878050 2 6 0.000569080 -0.001276819 0.000949769 3 6 0.000035054 0.000925336 -0.000761188 4 6 0.000200096 0.001125999 -0.000276524 5 6 -0.000045713 -0.001448164 -0.000001363 6 6 -0.001372345 0.000108385 0.000117181 7 1 0.000039757 -0.000258067 -0.000160322 8 1 0.000342763 -0.000157124 -0.000194494 9 1 0.000381439 -0.000149285 -0.000285532 10 1 -0.000054519 0.000160283 -0.000101035 11 1 0.000315188 -0.000183982 0.000082849 12 1 0.000046769 0.000142687 -0.000009050 13 1 0.000207988 0.000412209 0.000348856 14 1 0.000729114 0.000157253 0.000488468 15 1 -0.000331153 -0.000376584 -0.000653232 16 1 -0.000566363 0.000061425 -0.000422434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448164 RMS 0.000546039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001456379 RMS 0.000360506 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08706 0.00412 0.01303 0.01485 0.01991 Eigenvalues --- 0.02277 0.03655 0.04101 0.05289 0.05877 Eigenvalues --- 0.06274 0.06437 0.06596 0.06921 0.07453 Eigenvalues --- 0.07855 0.08203 0.08264 0.08663 0.08728 Eigenvalues --- 0.09794 0.10067 0.14819 0.14998 0.15335 Eigenvalues --- 0.15877 0.19222 0.25771 0.34434 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34456 Eigenvalues --- 0.34511 0.34599 0.35449 0.38667 0.40705 Eigenvalues --- 0.41844 0.471121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.55147 -0.54570 -0.16646 -0.16366 0.16053 R10 D18 D33 D21 D34 1 0.15713 0.14544 -0.13285 0.13079 -0.12211 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05233 -0.16646 0.00056 -0.08706 2 R2 -0.62723 0.55147 -0.00013 0.00412 3 R3 0.00512 -0.00257 -0.00022 0.01303 4 R4 0.00410 -0.00856 -0.00023 0.01485 5 R5 -0.04469 0.16053 0.00000 0.01991 6 R6 0.00106 -0.00687 0.00005 0.02277 7 R7 0.55356 -0.54570 -0.00004 0.03655 8 R8 -0.00237 0.00545 -0.00004 0.04101 9 R9 -0.00140 0.00883 -0.00003 0.05289 10 R10 -0.04678 0.15713 0.00061 0.05877 11 R11 -0.00140 0.00822 0.00001 0.06274 12 R12 -0.00237 0.00590 -0.00007 0.06437 13 R13 0.04979 -0.16366 -0.00005 0.06596 14 R14 0.00105 -0.00929 0.00091 0.06921 15 R15 0.00410 -0.00989 0.00084 0.07453 16 R16 0.00512 -0.00214 0.00000 0.07855 17 A1 0.09959 -0.08723 0.00071 0.08203 18 A2 -0.03241 0.04110 -0.00002 0.08264 19 A3 -0.01868 0.04324 -0.00004 0.08663 20 A4 0.01889 0.00900 -0.00021 0.08728 21 A5 0.02293 -0.11769 -0.00013 0.09794 22 A6 -0.02173 0.01352 -0.00083 0.10067 23 A7 0.00645 0.03493 -0.00098 0.14819 24 A8 -0.00690 -0.00994 -0.00022 0.14998 25 A9 0.00509 -0.02895 -0.00134 0.15335 26 A10 -0.14236 0.10229 0.00003 0.15877 27 A11 0.04555 -0.04703 -0.00009 0.19222 28 A12 0.01372 -0.02640 0.00075 0.25771 29 A13 -0.02869 -0.01381 -0.00015 0.34434 30 A14 0.02207 0.08639 0.00001 0.34436 31 A15 0.02097 -0.01686 -0.00002 0.34436 32 A16 -0.11627 0.09586 0.00008 0.34440 33 A17 0.01338 0.09051 -0.00002 0.34441 34 A18 -0.03657 -0.01316 0.00003 0.34441 35 A19 0.01249 -0.02989 0.00032 0.34456 36 A20 0.04264 -0.04275 0.00021 0.34511 37 A21 0.01942 -0.01679 0.00002 0.34599 38 A22 0.00005 0.03650 -0.00081 0.35449 39 A23 0.00815 -0.03136 0.00010 0.38667 40 A24 -0.00407 -0.00795 -0.00043 0.40705 41 A25 0.08915 -0.08802 -0.00178 0.41844 42 A26 0.01806 -0.11712 0.00051 0.47112 43 A27 0.03345 0.00862 0.000001000.00000 44 A28 -0.01641 0.04131 0.000001000.00000 45 A29 -0.03526 0.04265 0.000001000.00000 46 A30 -0.02033 0.01404 0.000001000.00000 47 D1 0.09696 -0.07927 0.000001000.00000 48 D2 0.08198 -0.06077 0.000001000.00000 49 D3 0.17459 -0.10962 0.000001000.00000 50 D4 0.15961 -0.09112 0.000001000.00000 51 D5 0.01606 0.09888 0.000001000.00000 52 D6 0.00108 0.11738 0.000001000.00000 53 D7 0.00328 -0.00610 0.000001000.00000 54 D8 0.00028 -0.00070 0.000001000.00000 55 D9 0.01310 0.01003 0.000001000.00000 56 D10 -0.00776 -0.02098 0.000001000.00000 57 D11 -0.01077 -0.01559 0.000001000.00000 58 D12 0.00205 -0.00485 0.000001000.00000 59 D13 0.00713 -0.00964 0.000001000.00000 60 D14 0.00413 -0.00424 0.000001000.00000 61 D15 0.01695 0.00649 0.000001000.00000 62 D16 0.02112 -0.00965 0.000001000.00000 63 D17 0.13501 -0.04184 0.000001000.00000 64 D18 -0.03319 0.14544 0.000001000.00000 65 D19 0.03368 -0.02429 0.000001000.00000 66 D20 0.14757 -0.05649 0.000001000.00000 67 D21 -0.02064 0.13079 0.000001000.00000 68 D22 0.00160 -0.00856 0.000001000.00000 69 D23 -0.00158 0.00308 0.000001000.00000 70 D24 0.01680 0.00553 0.000001000.00000 71 D25 -0.01769 -0.02503 0.000001000.00000 72 D26 -0.02087 -0.01338 0.000001000.00000 73 D27 -0.00249 -0.01093 0.000001000.00000 74 D28 0.00538 -0.02372 0.000001000.00000 75 D29 0.00220 -0.01208 0.000001000.00000 76 D30 0.02058 -0.00963 0.000001000.00000 77 D31 -0.02293 0.02207 0.000001000.00000 78 D32 -0.03462 0.03281 0.000001000.00000 79 D33 0.02649 -0.13285 0.000001000.00000 80 D34 0.01480 -0.12211 0.000001000.00000 81 D35 -0.12973 0.05264 0.000001000.00000 82 D36 -0.14142 0.06338 0.000001000.00000 83 D37 -0.08566 0.07826 0.000001000.00000 84 D38 -0.01598 -0.10047 0.000001000.00000 85 D39 -0.17268 0.10886 0.000001000.00000 86 D40 -0.07150 0.06277 0.000001000.00000 87 D41 -0.00181 -0.11596 0.000001000.00000 88 D42 -0.15851 0.09337 0.000001000.00000 RFO step: Lambda0=3.666049980D-06 Lambda=-8.46881324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00588113 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61185 -0.00074 0.00000 0.00055 0.00055 2.61239 R2 4.05893 -0.00079 0.00000 -0.02169 -0.02169 4.03724 R3 2.02919 0.00009 0.00000 0.00042 0.00042 2.02961 R4 2.02986 0.00000 0.00000 0.00019 0.00019 2.03005 R5 2.60826 0.00123 0.00000 0.00130 0.00130 2.60956 R6 2.03499 -0.00042 0.00000 -0.00141 -0.00141 2.03358 R7 4.06296 -0.00146 0.00000 -0.01730 -0.01730 4.04566 R8 2.02923 0.00017 0.00000 0.00052 0.00052 2.02975 R9 2.02987 0.00019 0.00000 0.00035 0.00035 2.03022 R10 2.60827 0.00109 0.00000 0.00069 0.00069 2.60896 R11 2.02985 0.00020 0.00000 0.00037 0.00037 2.03023 R12 2.02923 0.00017 0.00000 0.00052 0.00052 2.02975 R13 2.61144 -0.00050 0.00000 0.00124 0.00125 2.61269 R14 2.03512 -0.00049 0.00000 -0.00164 -0.00164 2.03347 R15 2.02985 -0.00003 0.00000 0.00012 0.00012 2.02997 R16 2.02919 0.00010 0.00000 0.00045 0.00045 2.02964 A1 1.80264 -0.00008 0.00000 0.00273 0.00271 1.80535 A2 2.08680 0.00016 0.00000 0.00091 0.00089 2.08769 A3 2.07698 -0.00014 0.00000 -0.00365 -0.00366 2.07332 A4 1.75888 0.00019 0.00000 0.00429 0.00429 1.76317 A5 1.59640 -0.00010 0.00000 0.00069 0.00070 1.59710 A6 2.00346 -0.00003 0.00000 -0.00133 -0.00134 2.00212 A7 2.12269 0.00063 0.00000 0.00240 0.00240 2.12509 A8 2.05038 -0.00036 0.00000 -0.00223 -0.00223 2.04815 A9 2.05095 -0.00022 0.00000 -0.00098 -0.00098 2.04997 A10 1.80232 -0.00009 0.00000 0.00274 0.00273 1.80505 A11 2.08645 0.00019 0.00000 -0.00027 -0.00027 2.08619 A12 2.07409 0.00017 0.00000 0.00233 0.00233 2.07643 A13 1.76853 -0.00023 0.00000 -0.00179 -0.00178 1.76675 A14 1.60085 -0.00055 0.00000 -0.00634 -0.00634 1.59451 A15 1.99959 0.00007 0.00000 0.00060 0.00058 2.00017 A16 1.80160 -0.00013 0.00000 0.00197 0.00195 1.80355 A17 1.60186 -0.00054 0.00000 -0.00582 -0.00582 1.59604 A18 1.76838 -0.00025 0.00000 -0.00248 -0.00248 1.76590 A19 2.07373 0.00013 0.00000 0.00095 0.00094 2.07467 A20 2.08678 0.00025 0.00000 0.00135 0.00135 2.08813 A21 1.99958 0.00008 0.00000 0.00081 0.00079 2.00037 A22 2.12203 0.00067 0.00000 0.00202 0.00201 2.12404 A23 2.05148 -0.00027 0.00000 -0.00128 -0.00127 2.05020 A24 2.05068 -0.00038 0.00000 -0.00149 -0.00148 2.04920 A25 1.80225 -0.00009 0.00000 0.00373 0.00372 1.80597 A26 1.59588 -0.00007 0.00000 -0.00034 -0.00033 1.59555 A27 1.75911 0.00020 0.00000 0.00499 0.00499 1.76409 A28 2.07789 -0.00019 0.00000 -0.00408 -0.00408 2.07381 A29 2.08621 0.00020 0.00000 0.00104 0.00101 2.08722 A30 2.00352 -0.00004 0.00000 -0.00142 -0.00143 2.00209 D1 1.13666 -0.00014 0.00000 -0.00486 -0.00486 1.13180 D2 -1.63306 -0.00020 0.00000 -0.00216 -0.00216 -1.63523 D3 3.07017 0.00011 0.00000 0.00279 0.00279 3.07295 D4 0.30044 0.00006 0.00000 0.00549 0.00549 0.30593 D5 -0.59579 0.00007 0.00000 -0.00611 -0.00610 -0.60190 D6 2.91767 0.00001 0.00000 -0.00341 -0.00340 2.91427 D7 -0.00343 -0.00003 0.00000 -0.00443 -0.00443 -0.00786 D8 -2.10363 0.00020 0.00000 -0.00071 -0.00071 -2.10433 D9 2.16227 0.00024 0.00000 0.00023 0.00024 2.16251 D10 -2.16984 -0.00025 0.00000 -0.00827 -0.00827 -2.17811 D11 2.01315 -0.00002 0.00000 -0.00455 -0.00455 2.00860 D12 -0.00414 0.00002 0.00000 -0.00361 -0.00361 -0.00774 D13 2.09603 -0.00021 0.00000 -0.00757 -0.00758 2.08845 D14 -0.00417 0.00002 0.00000 -0.00386 -0.00386 -0.00802 D15 -2.02146 0.00005 0.00000 -0.00292 -0.00291 -2.02437 D16 -1.13225 0.00011 0.00000 0.00945 0.00946 -1.12279 D17 -3.07736 0.00037 0.00000 0.00988 0.00989 -3.06747 D18 0.60435 -0.00054 0.00000 0.00433 0.00433 0.60868 D19 1.63736 0.00014 0.00000 0.00650 0.00650 1.64386 D20 -0.30775 0.00040 0.00000 0.00693 0.00693 -0.30082 D21 -2.90922 -0.00051 0.00000 0.00138 0.00137 -2.90785 D22 -0.00501 0.00004 0.00000 -0.00488 -0.00488 -0.00989 D23 2.09246 0.00000 0.00000 -0.00524 -0.00525 2.08721 D24 -2.17495 -0.00008 0.00000 -0.00611 -0.00611 -2.18105 D25 2.16492 0.00012 0.00000 -0.00482 -0.00482 2.16009 D26 -2.02079 0.00008 0.00000 -0.00519 -0.00519 -2.02599 D27 -0.00502 0.00000 0.00000 -0.00606 -0.00605 -0.01107 D28 -2.10270 0.00003 0.00000 -0.00594 -0.00593 -2.10863 D29 -0.00523 -0.00001 0.00000 -0.00630 -0.00630 -0.01153 D30 2.01055 -0.00009 0.00000 -0.00717 -0.00716 2.00339 D31 1.13861 -0.00021 0.00000 -0.00506 -0.00507 1.13354 D32 -1.63158 -0.00020 0.00000 -0.00247 -0.00247 -1.63405 D33 -0.59864 0.00046 0.00000 0.00037 0.00037 -0.59827 D34 2.91435 0.00047 0.00000 0.00296 0.00297 2.91732 D35 3.08316 -0.00049 0.00000 -0.00613 -0.00614 3.07703 D36 0.31298 -0.00049 0.00000 -0.00354 -0.00354 0.30944 D37 -1.13469 0.00015 0.00000 0.00878 0.00879 -1.12590 D38 0.59722 -0.00005 0.00000 0.00928 0.00928 0.60649 D39 -3.06792 -0.00012 0.00000 -0.00049 -0.00048 -3.06840 D40 1.63566 0.00017 0.00000 0.00623 0.00624 1.64190 D41 -2.91562 -0.00003 0.00000 0.00673 0.00672 -2.90890 D42 -0.29757 -0.00011 0.00000 -0.00304 -0.00304 -0.30061 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.019053 0.001800 NO RMS Displacement 0.005881 0.001200 NO Predicted change in Energy=-4.061927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734476 -2.568647 0.283580 2 6 0 -1.433963 -1.428865 -0.066700 3 6 0 -0.817444 -0.358887 -0.684750 4 6 0 0.571673 0.333729 0.789688 5 6 0 0.360457 -0.521438 1.852770 6 6 0 0.639112 -1.872763 1.764554 7 1 0 -1.233785 -3.354120 0.819538 8 1 0 -2.358810 -1.238190 0.449386 9 1 0 -0.334738 -0.207508 2.611764 10 1 0 1.478226 -2.191012 1.174181 11 1 0 0.398982 -2.518658 2.588396 12 1 0 0.069579 -2.897034 -0.348624 13 1 0 -1.379236 0.535659 -0.879338 14 1 0 -0.022283 -0.548195 -1.381961 15 1 0 1.401976 0.149927 0.133152 16 1 0 0.288165 1.366287 0.874100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382419 0.000000 3 C 2.414040 1.380918 0.000000 4 C 3.222725 2.804053 2.140871 0.000000 5 C 2.802196 2.779879 2.802299 1.380603 0.000000 6 C 2.136418 2.801460 3.226835 2.413197 1.382575 7 H 1.074024 2.128872 3.377521 4.106190 3.410757 8 H 2.106198 1.076125 2.106004 3.342823 3.142870 9 H 3.339941 3.142320 3.335105 2.105820 1.076067 10 H 2.414918 3.255994 3.475976 2.709979 2.120701 11 H 2.568930 3.405418 4.105824 3.376579 2.128737 12 H 1.074255 2.120293 2.709610 3.462034 3.251800 13 H 3.377102 2.126671 1.074098 2.575358 3.407110 14 H 2.713572 2.120927 1.074346 2.417981 3.257405 15 H 3.460882 3.251934 2.419438 1.074349 2.119570 16 H 4.108311 3.415217 2.574609 1.074095 2.127563 6 7 8 9 10 6 C 0.000000 7 H 2.568115 0.000000 8 H 3.334650 2.424841 0.000000 9 H 2.106947 3.731156 3.136089 0.000000 10 H 1.074214 2.972136 4.019458 3.047585 0.000000 11 H 1.074038 2.548094 3.717578 2.424935 1.808901 12 H 2.416406 1.808946 3.047238 4.020064 2.191275 13 H 4.106628 4.247084 2.423142 3.719014 4.451603 14 H 3.477424 3.766636 3.047832 4.020390 3.388840 15 H 2.708267 4.438098 4.021243 3.047532 2.563114 16 H 3.377502 4.959995 3.737669 2.425761 3.763067 11 12 13 14 15 11 H 0.000000 12 H 2.979557 0.000000 13 H 4.951373 3.763523 0.000000 14 H 4.452406 2.567737 1.807952 0.000000 15 H 3.762389 3.360263 2.984806 2.193504 0.000000 16 H 4.247810 4.440579 2.558265 2.975136 1.808068 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 -1.063822 1.209573 0.182323 2 6 0 -1.390277 0.005192 -0.412635 3 6 0 -1.074450 -1.204429 0.173885 4 6 0 1.066400 -1.208713 0.182242 5 6 0 1.389579 -0.006064 -0.413791 6 6 0 1.072574 1.204462 0.174127 7 1 0 -1.268947 2.129123 -0.333311 8 1 0 -1.569099 0.010378 -1.473785 9 1 0 1.566924 -0.009942 -1.475136 10 1 0 1.103462 1.283928 1.244952 11 1 0 1.279071 2.118848 -0.350101 12 1 0 -1.087792 1.280574 1.253962 13 1 0 -1.283364 -2.117898 -0.351106 14 1 0 -1.104272 -1.287092 1.244631 15 1 0 1.089197 -1.279130 1.254038 16 1 0 1.274798 -2.128917 -0.331056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332799 3.7607600 2.3800358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8303228490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602797849 A.U. after 10 cycles Convg = 0.9864D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251035 0.000493548 0.000178760 2 6 0.000184802 -0.000331149 0.000215389 3 6 -0.000520856 -0.000121130 -0.000771346 4 6 0.000667587 0.000498010 0.000449586 5 6 0.000135321 -0.000530886 0.000045716 6 6 -0.000508544 0.000127518 -0.000488547 7 1 0.000001280 0.000009372 -0.000133628 8 1 -0.000154565 0.000147508 0.000108993 9 1 -0.000148371 0.000118460 0.000139658 10 1 0.000068635 -0.000025279 0.000070821 11 1 0.000189507 0.000076694 0.000015320 12 1 -0.000039881 -0.000119110 -0.000037878 13 1 0.000131925 0.000032460 0.000094467 14 1 0.000131296 -0.000097892 0.000301968 15 1 -0.000124389 -0.000128015 -0.000044499 16 1 -0.000264782 -0.000150108 -0.000144781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771346 RMS 0.000274423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287497 RMS 0.000105795 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07812 0.00660 0.01420 0.01636 0.01994 Eigenvalues --- 0.02269 0.03441 0.04092 0.05279 0.05802 Eigenvalues --- 0.06275 0.06432 0.06609 0.06850 0.07406 Eigenvalues --- 0.07851 0.08204 0.08282 0.08661 0.08701 Eigenvalues --- 0.09849 0.10081 0.14808 0.15002 0.15228 Eigenvalues --- 0.15921 0.19263 0.25878 0.34434 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34458 Eigenvalues --- 0.34523 0.34599 0.35566 0.38647 0.40662 Eigenvalues --- 0.41530 0.471741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.60036 -0.50387 -0.16216 -0.16151 0.14910 R10 D41 D6 D38 A5 1 0.14803 -0.12615 0.12200 -0.12007 -0.11984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05231 -0.16216 -0.00049 -0.07812 2 R2 -0.62594 0.60036 0.00008 0.00660 3 R3 0.00513 -0.00407 0.00005 0.01420 4 R4 0.00412 -0.00864 0.00013 0.01636 5 R5 -0.04470 0.14910 0.00002 0.01994 6 R6 0.00114 -0.00197 0.00002 0.02269 7 R7 0.55506 -0.50387 -0.00009 0.03441 8 R8 -0.00236 0.00300 0.00004 0.04092 9 R9 -0.00139 0.00605 -0.00005 0.05279 10 R10 -0.04668 0.14803 -0.00003 0.05802 11 R11 -0.00139 0.00549 0.00002 0.06275 12 R12 -0.00236 0.00331 0.00002 0.06432 13 R13 0.04981 -0.16151 0.00003 0.06609 14 R14 0.00114 -0.00340 -0.00031 0.06850 15 R15 0.00412 -0.00960 0.00000 0.07406 16 R16 0.00513 -0.00380 0.00002 0.07851 17 A1 0.09928 -0.09361 0.00005 0.08204 18 A2 -0.03320 0.04059 -0.00003 0.08282 19 A3 -0.01882 0.04981 -0.00008 0.08661 20 A4 0.01893 0.00125 -0.00008 0.08701 21 A5 0.02322 -0.11984 0.00026 0.09849 22 A6 -0.02199 0.01768 0.00007 0.10081 23 A7 0.00674 0.02573 0.00010 0.14808 24 A8 -0.00683 -0.00274 0.00012 0.15002 25 A9 0.00490 -0.02358 -0.00003 0.15228 26 A10 -0.14266 0.09690 -0.00002 0.15921 27 A11 0.04534 -0.04230 -0.00005 0.19263 28 A12 0.01316 -0.03214 -0.00025 0.25878 29 A13 -0.02874 -0.00551 0.00001 0.34434 30 A14 0.02288 0.08075 0.00000 0.34436 31 A15 0.02072 -0.01374 -0.00001 0.34436 32 A16 -0.11660 0.09269 0.00002 0.34440 33 A17 0.01413 0.08338 0.00001 0.34441 34 A18 -0.03653 -0.00466 0.00003 0.34441 35 A19 0.01187 -0.03209 0.00007 0.34458 36 A20 0.04248 -0.04159 -0.00012 0.34523 37 A21 0.01912 -0.01383 0.00000 0.34599 38 A22 -0.00016 0.02895 0.00038 0.35566 39 A23 0.00823 -0.02605 0.00009 0.38647 40 A24 -0.00378 -0.00298 -0.00028 0.40662 41 A25 0.08885 -0.09488 0.00038 0.41530 42 A26 0.01849 -0.11755 -0.00020 0.47174 43 A27 0.03331 -0.00051 0.000001000.00000 44 A28 -0.01670 0.04874 0.000001000.00000 45 A29 -0.03600 0.04159 0.000001000.00000 46 A30 -0.02061 0.01820 0.000001000.00000 47 D1 0.09734 -0.06675 0.000001000.00000 48 D2 0.08198 -0.05968 0.000001000.00000 49 D3 0.17482 -0.11160 0.000001000.00000 50 D4 0.15947 -0.10453 0.000001000.00000 51 D5 0.01680 0.11493 0.000001000.00000 52 D6 0.00145 0.12200 0.000001000.00000 53 D7 0.00322 0.00293 0.000001000.00000 54 D8 0.00033 0.00230 0.000001000.00000 55 D9 0.01323 0.01058 0.000001000.00000 56 D10 -0.00779 -0.00500 0.000001000.00000 57 D11 -0.01067 -0.00563 0.000001000.00000 58 D12 0.00222 0.00265 0.000001000.00000 59 D13 0.00716 0.00408 0.000001000.00000 60 D14 0.00427 0.00345 0.000001000.00000 61 D15 0.01717 0.01173 0.000001000.00000 62 D16 0.01991 -0.03195 0.000001000.00000 63 D17 0.13415 -0.07287 0.000001000.00000 64 D18 -0.03403 0.11159 0.000001000.00000 65 D19 0.03289 -0.03476 0.000001000.00000 66 D20 0.14713 -0.07569 0.000001000.00000 67 D21 -0.02105 0.10878 0.000001000.00000 68 D22 0.00200 0.00273 0.000001000.00000 69 D23 -0.00102 0.00887 0.000001000.00000 70 D24 0.01741 0.01335 0.000001000.00000 71 D25 -0.01767 -0.00725 0.000001000.00000 72 D26 -0.02069 -0.00111 0.000001000.00000 73 D27 -0.00226 0.00337 0.000001000.00000 74 D28 0.00542 -0.00336 0.000001000.00000 75 D29 0.00240 0.00277 0.000001000.00000 76 D30 0.02084 0.00725 0.000001000.00000 77 D31 -0.02172 0.03173 0.000001000.00000 78 D32 -0.03389 0.03311 0.000001000.00000 79 D33 0.02719 -0.11213 0.000001000.00000 80 D34 0.01502 -0.11075 0.000001000.00000 81 D35 -0.12901 0.07131 0.000001000.00000 82 D36 -0.14118 0.07269 0.000001000.00000 83 D37 -0.08637 0.06007 0.000001000.00000 84 D38 -0.01694 -0.12007 0.000001000.00000 85 D39 -0.17308 0.10749 0.000001000.00000 86 D40 -0.07176 0.05400 0.000001000.00000 87 D41 -0.00233 -0.12615 0.000001000.00000 88 D42 -0.15847 0.10141 0.000001000.00000 RFO step: Lambda0=3.046647405D-06 Lambda=-6.48714052D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210894 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.00025 0.00000 -0.00158 -0.00158 2.61082 R2 4.03724 -0.00025 0.00000 0.00692 0.00691 4.04416 R3 2.02961 -0.00007 0.00000 -0.00024 -0.00024 2.02937 R4 2.03005 0.00003 0.00000 -0.00005 -0.00005 2.03000 R5 2.60956 -0.00003 0.00000 0.00067 0.00067 2.61023 R6 2.03358 0.00021 0.00000 0.00047 0.00047 2.03405 R7 4.04566 0.00029 0.00000 -0.00057 -0.00057 4.04509 R8 2.02975 -0.00006 0.00000 -0.00017 -0.00017 2.02959 R9 2.03022 -0.00008 0.00000 -0.00019 -0.00019 2.03003 R10 2.60896 0.00005 0.00000 0.00097 0.00097 2.60993 R11 2.03023 -0.00005 0.00000 -0.00013 -0.00013 2.03009 R12 2.02975 -0.00009 0.00000 -0.00022 -0.00022 2.02953 R13 2.61269 -0.00027 0.00000 -0.00163 -0.00163 2.61106 R14 2.03347 0.00023 0.00000 0.00050 0.00050 2.03397 R15 2.02997 0.00002 0.00000 -0.00006 -0.00006 2.02991 R16 2.02964 -0.00008 0.00000 -0.00024 -0.00024 2.02939 A1 1.80535 0.00012 0.00000 -0.00097 -0.00097 1.80438 A2 2.08769 -0.00003 0.00000 0.00065 0.00065 2.08835 A3 2.07332 0.00000 0.00000 0.00060 0.00060 2.07392 A4 1.76317 -0.00003 0.00000 -0.00002 -0.00002 1.76315 A5 1.59710 0.00005 0.00000 -0.00164 -0.00164 1.59546 A6 2.00212 -0.00004 0.00000 0.00007 0.00007 2.00219 A7 2.12509 -0.00019 0.00000 -0.00076 -0.00076 2.12433 A8 2.04815 0.00019 0.00000 0.00111 0.00111 2.04926 A9 2.04997 0.00001 0.00000 -0.00016 -0.00016 2.04981 A10 1.80505 -0.00005 0.00000 0.00004 0.00004 1.80509 A11 2.08619 0.00008 0.00000 0.00063 0.00063 2.08681 A12 2.07643 -0.00003 0.00000 -0.00057 -0.00057 2.07585 A13 1.76675 -0.00008 0.00000 -0.00133 -0.00133 1.76542 A14 1.59451 -0.00012 0.00000 -0.00058 -0.00058 1.59393 A15 2.00017 0.00007 0.00000 0.00089 0.00089 2.00106 A16 1.80355 -0.00001 0.00000 0.00048 0.00048 1.80402 A17 1.59604 -0.00009 0.00000 -0.00055 -0.00055 1.59550 A18 1.76590 -0.00017 0.00000 -0.00188 -0.00188 1.76403 A19 2.07467 -0.00006 0.00000 -0.00031 -0.00032 2.07435 A20 2.08813 0.00012 0.00000 0.00039 0.00039 2.08852 A21 2.00037 0.00007 0.00000 0.00091 0.00091 2.00128 A22 2.12404 -0.00019 0.00000 -0.00030 -0.00030 2.12374 A23 2.05020 0.00006 0.00000 -0.00009 -0.00009 2.05011 A24 2.04920 0.00012 0.00000 0.00043 0.00043 2.04963 A25 1.80597 0.00008 0.00000 -0.00102 -0.00103 1.80494 A26 1.59555 0.00005 0.00000 -0.00133 -0.00133 1.59422 A27 1.76409 0.00004 0.00000 0.00014 0.00014 1.76423 A28 2.07381 0.00002 0.00000 0.00062 0.00061 2.07443 A29 2.08722 -0.00006 0.00000 0.00046 0.00046 2.08768 A30 2.00209 -0.00004 0.00000 0.00005 0.00005 2.00214 D1 1.13180 0.00008 0.00000 0.00006 0.00006 1.13185 D2 -1.63523 0.00007 0.00000 -0.00050 -0.00050 -1.63573 D3 3.07295 0.00011 0.00000 -0.00034 -0.00034 3.07261 D4 0.30593 0.00010 0.00000 -0.00090 -0.00090 0.30503 D5 -0.60190 -0.00005 0.00000 0.00238 0.00238 -0.59952 D6 2.91427 -0.00006 0.00000 0.00182 0.00182 2.91609 D7 -0.00786 0.00003 0.00000 0.00223 0.00223 -0.00563 D8 -2.10433 -0.00002 0.00000 0.00214 0.00214 -2.10219 D9 2.16251 0.00000 0.00000 0.00238 0.00238 2.16489 D10 -2.17811 0.00003 0.00000 0.00190 0.00190 -2.17621 D11 2.00860 -0.00002 0.00000 0.00182 0.00182 2.01042 D12 -0.00774 0.00001 0.00000 0.00206 0.00206 -0.00569 D13 2.08845 0.00006 0.00000 0.00221 0.00221 2.09066 D14 -0.00802 0.00002 0.00000 0.00213 0.00213 -0.00590 D15 -2.02437 0.00004 0.00000 0.00236 0.00236 -2.02201 D16 -1.12279 -0.00003 0.00000 -0.00323 -0.00322 -1.12601 D17 -3.06747 0.00007 0.00000 -0.00189 -0.00189 -3.06936 D18 0.60868 -0.00021 0.00000 -0.00408 -0.00408 0.60460 D19 1.64386 0.00002 0.00000 -0.00240 -0.00240 1.64146 D20 -0.30082 0.00011 0.00000 -0.00107 -0.00107 -0.30189 D21 -2.90785 -0.00016 0.00000 -0.00326 -0.00326 -2.91112 D22 -0.00989 0.00005 0.00000 0.00313 0.00314 -0.00676 D23 2.08721 -0.00004 0.00000 0.00273 0.00273 2.08994 D24 -2.18105 -0.00001 0.00000 0.00330 0.00330 -2.17775 D25 2.16009 0.00009 0.00000 0.00328 0.00328 2.16337 D26 -2.02599 0.00000 0.00000 0.00287 0.00287 -2.02312 D27 -0.01107 0.00003 0.00000 0.00345 0.00345 -0.00762 D28 -2.10863 0.00012 0.00000 0.00389 0.00390 -2.10474 D29 -0.01153 0.00003 0.00000 0.00349 0.00349 -0.00804 D30 2.00339 0.00006 0.00000 0.00406 0.00406 2.00745 D31 1.13354 -0.00002 0.00000 -0.00042 -0.00042 1.13312 D32 -1.63405 -0.00003 0.00000 -0.00064 -0.00064 -1.63469 D33 -0.59827 0.00010 0.00000 0.00005 0.00005 -0.59822 D34 2.91732 0.00010 0.00000 -0.00017 -0.00017 2.91715 D35 3.07703 -0.00019 0.00000 -0.00223 -0.00223 3.07479 D36 0.30944 -0.00019 0.00000 -0.00246 -0.00246 0.30698 D37 -1.12590 -0.00006 0.00000 -0.00149 -0.00149 -1.12738 D38 0.60649 0.00006 0.00000 -0.00348 -0.00348 0.60302 D39 -3.06840 -0.00013 0.00000 -0.00116 -0.00116 -3.06956 D40 1.64190 -0.00006 0.00000 -0.00137 -0.00137 1.64053 D41 -2.90890 0.00005 0.00000 -0.00336 -0.00336 -2.91226 D42 -0.30061 -0.00014 0.00000 -0.00104 -0.00104 -0.30165 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.007598 0.001800 NO RMS Displacement 0.002109 0.001200 NO Predicted change in Energy=-1.719705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736783 -2.568780 0.282774 2 6 0 -1.434605 -1.428644 -0.066382 3 6 0 -0.816175 -0.359726 -0.685155 4 6 0 0.570777 0.334115 0.790305 5 6 0 0.360562 -0.521916 1.853554 6 6 0 0.640999 -1.871949 1.764689 7 1 0 -1.235880 -3.353737 0.819430 8 1 0 -2.359219 -1.235925 0.449876 9 1 0 -0.335140 -0.208861 2.612821 10 1 0 1.478489 -2.189521 1.171711 11 1 0 0.402974 -2.518756 2.588258 12 1 0 0.067611 -2.897498 -0.348786 13 1 0 -1.376117 0.535564 -0.881161 14 1 0 -0.019583 -0.551156 -1.379990 15 1 0 1.401379 0.151312 0.133983 16 1 0 0.284145 1.365765 0.873807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381585 0.000000 3 C 2.413111 1.381274 0.000000 4 C 3.223988 2.804066 2.140568 0.000000 5 C 2.803777 2.780456 2.802866 1.381115 0.000000 6 C 2.140077 2.803119 3.226748 2.412690 1.381713 7 H 1.073897 2.128413 3.376985 4.106715 3.411341 8 H 2.106353 1.076371 2.106420 3.341525 3.142822 9 H 3.340607 3.142423 3.336285 2.106436 1.076332 10 H 2.416915 3.255446 3.472978 2.708902 2.120278 11 H 2.572316 3.407662 4.106454 3.376339 2.128134 12 H 1.074231 2.119891 2.708230 3.463239 3.252616 13 H 3.376455 2.127298 1.074011 2.573864 3.407783 14 H 2.711082 2.120810 1.074244 2.417107 3.255944 15 H 3.463059 3.252570 2.418614 1.074279 2.119778 16 H 4.107585 3.412737 2.572622 1.073979 2.128164 6 7 8 9 10 6 C 0.000000 7 H 2.571358 0.000000 8 H 3.336850 2.425612 0.000000 9 H 2.106666 3.730661 3.135297 0.000000 10 H 1.074181 2.974441 4.019751 3.047797 0.000000 11 H 1.073909 2.551821 3.721296 2.425083 1.808794 12 H 2.418119 1.808859 3.047653 4.020211 2.191739 13 H 4.106750 4.247157 2.424113 3.720982 4.448499 14 H 3.474171 3.764477 3.048149 4.019860 3.382253 15 H 2.707575 4.439633 4.020735 3.047927 2.561703 16 H 3.376952 4.958541 3.733079 2.426341 3.762348 11 12 13 14 15 11 H 0.000000 12 H 2.980292 0.000000 13 H 4.952868 3.762139 0.000000 14 H 4.449381 2.564431 1.808308 0.000000 15 H 3.761587 3.362625 2.982055 2.191965 0.000000 16 H 4.247701 4.440386 2.554528 2.974296 1.808438 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 -1.066924 1.208384 0.181212 2 6 0 -1.390408 0.003933 -0.413290 3 6 0 -1.073190 -1.204712 0.175326 4 6 0 1.067368 -1.207998 0.181142 5 6 0 1.390036 -0.004167 -0.413967 6 6 0 1.073142 1.204679 0.175441 7 1 0 -1.272021 2.127600 -0.334766 8 1 0 -1.568294 0.007220 -1.474855 9 1 0 1.566971 -0.006957 -1.475653 10 1 0 1.101324 1.282414 1.246435 11 1 0 1.279761 2.120046 -0.346760 12 1 0 -1.090404 1.279891 1.252803 13 1 0 -1.280886 -2.119529 -0.347619 14 1 0 -1.101070 -1.284509 1.246239 15 1 0 1.090879 -1.279260 1.252797 16 1 0 1.273592 -2.127631 -0.333812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348554 3.7575251 2.3794996 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8174631340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800483 A.U. after 10 cycles Convg = 0.4390D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067505 0.000184521 0.000022330 2 6 0.000054958 -0.000169496 0.000241809 3 6 -0.000077301 0.000183077 -0.000219219 4 6 0.000101959 0.000226854 -0.000034112 5 6 -0.000067693 -0.000299334 0.000051105 6 6 -0.000162273 0.000092777 -0.000152520 7 1 -0.000013914 -0.000027231 -0.000029189 8 1 -0.000013241 0.000030120 -0.000011963 9 1 0.000007727 0.000052369 0.000025214 10 1 0.000045890 -0.000022653 0.000021689 11 1 0.000074186 -0.000021797 0.000021755 12 1 -0.000012686 -0.000074523 -0.000006311 13 1 0.000075268 0.000019705 0.000003032 14 1 0.000014161 -0.000104443 0.000072976 15 1 -0.000007360 -0.000017370 0.000019351 16 1 -0.000087185 -0.000052576 -0.000025946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299334 RMS 0.000101130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131950 RMS 0.000038931 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07557 0.00207 0.01368 0.01723 0.01992 Eigenvalues --- 0.02337 0.03323 0.04085 0.05265 0.05771 Eigenvalues --- 0.06281 0.06429 0.06522 0.06607 0.07455 Eigenvalues --- 0.07851 0.08281 0.08310 0.08639 0.08696 Eigenvalues --- 0.09659 0.10158 0.14840 0.14996 0.15176 Eigenvalues --- 0.15917 0.19247 0.25904 0.34434 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34442 0.34455 Eigenvalues --- 0.34529 0.34599 0.35605 0.38643 0.40490 Eigenvalues --- 0.41225 0.472051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59057 -0.50860 -0.15850 -0.15818 0.14937 R10 D34 D21 D18 D33 1 0.14786 -0.12190 0.12143 0.11994 -0.11827 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05235 -0.15818 -0.00005 -0.07557 2 R2 -0.62649 0.59057 0.00011 0.00207 3 R3 0.00513 -0.00259 -0.00004 0.01368 4 R4 0.00411 -0.00788 0.00001 0.01723 5 R5 -0.04474 0.14937 0.00001 0.01992 6 R6 0.00111 -0.00278 -0.00002 0.02337 7 R7 0.55467 -0.50860 -0.00005 0.03323 8 R8 -0.00237 0.00161 -0.00001 0.04085 9 R9 -0.00139 0.00511 -0.00001 0.05265 10 R10 -0.04676 0.14786 -0.00004 0.05771 11 R11 -0.00140 0.00426 -0.00001 0.06281 12 R12 -0.00237 0.00191 -0.00001 0.06429 13 R13 0.04983 -0.15850 0.00007 0.06522 14 R14 0.00111 -0.00302 0.00000 0.06607 15 R15 0.00411 -0.00771 -0.00001 0.07455 16 R16 0.00512 -0.00227 0.00001 0.07851 17 A1 0.09945 -0.09369 0.00000 0.08281 18 A2 -0.03306 0.03887 -0.00006 0.08310 19 A3 -0.01867 0.05217 -0.00003 0.08639 20 A4 0.01876 0.00168 -0.00002 0.08696 21 A5 0.02317 -0.11613 -0.00013 0.09659 22 A6 -0.02189 0.01452 0.00003 0.10158 23 A7 0.00654 0.02683 -0.00007 0.14840 24 A8 -0.00682 -0.00129 -0.00005 0.14996 25 A9 0.00502 -0.02478 -0.00008 0.15176 26 A10 -0.14254 0.09472 0.00003 0.15917 27 A11 0.04521 -0.03918 -0.00003 0.19247 28 A12 0.01304 -0.04064 -0.00004 0.25904 29 A13 -0.02862 -0.00196 -0.00004 0.34434 30 A14 0.02268 0.09128 0.00000 0.34436 31 A15 0.02064 -0.01412 0.00000 0.34436 32 A16 -0.11647 0.09311 0.00001 0.34438 33 A17 0.01393 0.09148 0.00000 0.34441 34 A18 -0.03639 0.00078 -0.00001 0.34442 35 A19 0.01188 -0.03758 -0.00003 0.34455 36 A20 0.04223 -0.04211 0.00000 0.34529 37 A21 0.01903 -0.01453 -0.00001 0.34599 38 A22 0.00001 0.02857 0.00004 0.35605 39 A23 0.00815 -0.02776 0.00002 0.38643 40 A24 -0.00393 0.00053 -0.00017 0.40490 41 A25 0.08901 -0.09529 -0.00016 0.41225 42 A26 0.01839 -0.11410 0.00008 0.47205 43 A27 0.03321 -0.00016 0.000001000.00000 44 A28 -0.01647 0.05106 0.000001000.00000 45 A29 -0.03598 0.04052 0.000001000.00000 46 A30 -0.02052 0.01481 0.000001000.00000 47 D1 0.09712 -0.06440 0.000001000.00000 48 D2 0.08192 -0.06111 0.000001000.00000 49 D3 0.17464 -0.10966 0.000001000.00000 50 D4 0.15945 -0.10637 0.000001000.00000 51 D5 0.01646 0.11221 0.000001000.00000 52 D6 0.00127 0.11550 0.000001000.00000 53 D7 0.00326 0.00167 0.000001000.00000 54 D8 0.00036 -0.00271 0.000001000.00000 55 D9 0.01325 0.00815 0.000001000.00000 56 D10 -0.00784 -0.00454 0.000001000.00000 57 D11 -0.01074 -0.00893 0.000001000.00000 58 D12 0.00215 0.00194 0.000001000.00000 59 D13 0.00708 0.00679 0.000001000.00000 60 D14 0.00419 0.00241 0.000001000.00000 61 D15 0.01708 0.01327 0.000001000.00000 62 D16 0.02039 -0.03189 0.000001000.00000 63 D17 0.13453 -0.07725 0.000001000.00000 64 D18 -0.03361 0.11994 0.000001000.00000 65 D19 0.03318 -0.03039 0.000001000.00000 66 D20 0.14731 -0.07575 0.000001000.00000 67 D21 -0.02083 0.12143 0.000001000.00000 68 D22 0.00178 0.00077 0.000001000.00000 69 D23 -0.00122 0.00357 0.000001000.00000 70 D24 0.01710 0.00966 0.000001000.00000 71 D25 -0.01772 -0.00525 0.000001000.00000 72 D26 -0.02071 -0.00245 0.000001000.00000 73 D27 -0.00239 0.00364 0.000001000.00000 74 D28 0.00525 0.00095 0.000001000.00000 75 D29 0.00226 0.00376 0.000001000.00000 76 D30 0.02057 0.00985 0.000001000.00000 77 D31 -0.02211 0.03359 0.000001000.00000 78 D32 -0.03408 0.02997 0.000001000.00000 79 D33 0.02690 -0.11827 0.000001000.00000 80 D34 0.01493 -0.12190 0.000001000.00000 81 D35 -0.12925 0.08000 0.000001000.00000 82 D36 -0.14122 0.07638 0.000001000.00000 83 D37 -0.08602 0.06016 0.000001000.00000 84 D38 -0.01651 -0.11543 0.000001000.00000 85 D39 -0.17277 0.10799 0.000001000.00000 86 D40 -0.07159 0.05802 0.000001000.00000 87 D41 -0.00209 -0.11757 0.000001000.00000 88 D42 -0.15834 0.10585 0.000001000.00000 RFO step: Lambda0=2.812075302D-08 Lambda=-6.51111532D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662409 RMS(Int)= 0.00001837 Iteration 2 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00007 0.00000 0.00022 0.00022 2.61104 R2 4.04416 -0.00010 0.00000 -0.00019 -0.00019 4.04397 R3 2.02937 0.00001 0.00000 0.00025 0.00025 2.02962 R4 2.03000 0.00002 0.00000 0.00002 0.00002 2.03003 R5 2.61023 0.00013 0.00000 0.00030 0.00030 2.61053 R6 2.03405 0.00001 0.00000 -0.00042 -0.00042 2.03362 R7 4.04509 -0.00003 0.00000 0.00028 0.00027 4.04536 R8 2.02959 -0.00002 0.00000 -0.00013 -0.00013 2.02946 R9 2.03003 -0.00002 0.00000 -0.00002 -0.00002 2.03001 R10 2.60993 0.00013 0.00000 0.00053 0.00053 2.61046 R11 2.03009 -0.00001 0.00000 -0.00008 -0.00008 2.03001 R12 2.02953 -0.00003 0.00000 -0.00011 -0.00011 2.02941 R13 2.61106 -0.00007 0.00000 -0.00006 -0.00007 2.61099 R14 2.03397 0.00003 0.00000 -0.00029 -0.00029 2.03368 R15 2.02991 0.00003 0.00000 0.00018 0.00018 2.03009 R16 2.02939 0.00001 0.00000 0.00027 0.00027 2.02966 A1 1.80438 0.00000 0.00000 -0.00060 -0.00061 1.80377 A2 2.08835 0.00000 0.00000 0.00016 0.00016 2.08851 A3 2.07392 0.00001 0.00000 0.00058 0.00058 2.07450 A4 1.76315 -0.00001 0.00000 0.00083 0.00084 1.76399 A5 1.59546 0.00004 0.00000 -0.00064 -0.00064 1.59482 A6 2.00219 -0.00003 0.00000 -0.00055 -0.00055 2.00164 A7 2.12433 -0.00001 0.00000 0.00032 0.00030 2.12463 A8 2.04926 0.00004 0.00000 0.00079 0.00079 2.05005 A9 2.04981 -0.00002 0.00000 -0.00012 -0.00012 2.04969 A10 1.80509 -0.00005 0.00000 -0.00189 -0.00191 1.80318 A11 2.08681 0.00006 0.00000 0.00223 0.00223 2.08904 A12 2.07585 -0.00005 0.00000 -0.00240 -0.00240 2.07345 A13 1.76542 -0.00003 0.00000 -0.00092 -0.00091 1.76452 A14 1.59393 0.00003 0.00000 0.00193 0.00194 1.59587 A15 2.00106 0.00002 0.00000 0.00059 0.00059 2.00165 A16 1.80402 -0.00001 0.00000 -0.00035 -0.00037 1.80366 A17 1.59550 0.00002 0.00000 0.00023 0.00023 1.59573 A18 1.76403 -0.00005 0.00000 0.00038 0.00039 1.76441 A19 2.07435 -0.00004 0.00000 -0.00007 -0.00007 2.07429 A20 2.08852 0.00005 0.00000 -0.00040 -0.00040 2.08812 A21 2.00128 0.00002 0.00000 0.00038 0.00037 2.00165 A22 2.12374 -0.00001 0.00000 0.00120 0.00119 2.12493 A23 2.05011 -0.00002 0.00000 -0.00040 -0.00040 2.04971 A24 2.04963 0.00004 0.00000 0.00009 0.00009 2.04972 A25 1.80494 -0.00001 0.00000 -0.00141 -0.00142 1.80352 A26 1.59422 0.00004 0.00000 0.00093 0.00094 1.59516 A27 1.76423 0.00001 0.00000 -0.00032 -0.00031 1.76392 A28 2.07443 0.00001 0.00000 0.00011 0.00011 2.07453 A29 2.08768 -0.00001 0.00000 0.00083 0.00083 2.08851 A30 2.00214 -0.00003 0.00000 -0.00053 -0.00053 2.00161 D1 1.13185 0.00005 0.00000 -0.00198 -0.00199 1.12986 D2 -1.63573 0.00002 0.00000 -0.00492 -0.00492 -1.64065 D3 3.07261 0.00005 0.00000 -0.00130 -0.00130 3.07131 D4 0.30503 0.00002 0.00000 -0.00423 -0.00423 0.30079 D5 -0.59952 0.00000 0.00000 -0.00105 -0.00105 -0.60057 D6 2.91609 -0.00003 0.00000 -0.00399 -0.00399 2.91210 D7 -0.00563 0.00002 0.00000 0.00938 0.00938 0.00374 D8 -2.10219 -0.00001 0.00000 0.00923 0.00923 -2.09296 D9 2.16489 0.00001 0.00000 0.00959 0.00959 2.17448 D10 -2.17621 0.00002 0.00000 0.00909 0.00909 -2.16712 D11 2.01042 -0.00001 0.00000 0.00894 0.00894 2.01936 D12 -0.00569 0.00001 0.00000 0.00930 0.00930 0.00361 D13 2.09066 0.00004 0.00000 0.00970 0.00970 2.10036 D14 -0.00590 0.00001 0.00000 0.00955 0.00955 0.00365 D15 -2.02201 0.00003 0.00000 0.00991 0.00991 -2.01209 D16 -1.12601 -0.00005 0.00000 -0.00758 -0.00758 -1.13359 D17 -3.06936 0.00000 0.00000 -0.00618 -0.00617 -3.07553 D18 0.60460 -0.00006 0.00000 -0.00721 -0.00721 0.59739 D19 1.64146 0.00000 0.00000 -0.00446 -0.00446 1.63700 D20 -0.30189 0.00005 0.00000 -0.00305 -0.00305 -0.30494 D21 -2.91112 -0.00002 0.00000 -0.00408 -0.00409 -2.91520 D22 -0.00676 0.00002 0.00000 0.01102 0.01102 0.00426 D23 2.08994 -0.00002 0.00000 0.01096 0.01095 2.10090 D24 -2.17775 0.00000 0.00000 0.01144 0.01144 -2.16631 D25 2.16337 0.00005 0.00000 0.01233 0.01233 2.17570 D26 -2.02312 0.00001 0.00000 0.01227 0.01227 -2.01085 D27 -0.00762 0.00003 0.00000 0.01275 0.01275 0.00513 D28 -2.10474 0.00007 0.00000 0.01327 0.01327 -2.09147 D29 -0.00804 0.00003 0.00000 0.01321 0.01321 0.00517 D30 2.00745 0.00005 0.00000 0.01369 0.01369 2.02115 D31 1.13312 0.00002 0.00000 -0.00392 -0.00392 1.12919 D32 -1.63469 -0.00001 0.00000 -0.00657 -0.00658 -1.64127 D33 -0.59822 0.00002 0.00000 -0.00396 -0.00396 -0.60218 D34 2.91715 -0.00001 0.00000 -0.00661 -0.00661 2.91054 D35 3.07479 -0.00003 0.00000 -0.00388 -0.00389 3.07091 D36 0.30698 -0.00007 0.00000 -0.00654 -0.00654 0.30044 D37 -1.12738 -0.00004 0.00000 -0.00577 -0.00577 -1.13315 D38 0.60302 0.00000 0.00000 -0.00547 -0.00547 0.59755 D39 -3.06956 -0.00005 0.00000 -0.00478 -0.00477 -3.07433 D40 1.64053 -0.00002 0.00000 -0.00322 -0.00322 1.63731 D41 -2.91226 0.00003 0.00000 -0.00291 -0.00292 -2.91518 D42 -0.30165 -0.00003 0.00000 -0.00222 -0.00222 -0.30387 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.019577 0.001800 NO RMS Displacement 0.006628 0.001200 NO Predicted change in Energy=-3.250625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740675 -2.568983 0.285600 2 6 0 -1.434215 -1.426642 -0.065345 3 6 0 -0.812390 -0.361430 -0.687450 4 6 0 0.567158 0.337162 0.792912 5 6 0 0.359847 -0.523598 1.853275 6 6 0 0.644144 -1.872559 1.760989 7 1 0 -1.241966 -3.350271 0.825819 8 1 0 -2.358664 -1.229632 0.449121 9 1 0 -0.334834 -0.214141 2.614729 10 1 0 1.479555 -2.186724 1.163112 11 1 0 0.412261 -2.522188 2.584275 12 1 0 0.061001 -2.903568 -0.346356 13 1 0 -1.368645 0.534436 -0.890809 14 1 0 -0.013310 -0.559733 -1.377471 15 1 0 1.400385 0.161543 0.138029 16 1 0 0.273785 1.366614 0.879306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381703 0.000000 3 C 2.413557 1.381433 0.000000 4 C 3.226991 2.802339 2.140714 0.000000 5 C 2.802205 2.777633 2.802806 1.381396 0.000000 6 C 2.139978 2.802483 3.224880 2.413704 1.381678 7 H 1.074030 2.128728 3.377527 4.107454 3.407572 8 H 2.106772 1.076147 2.106307 3.336685 3.140132 9 H 3.336890 3.140318 3.339782 2.106310 1.076178 10 H 2.417762 3.252213 3.465442 2.709155 2.120391 11 H 2.572034 3.410305 4.107655 3.377700 2.128725 12 H 1.074244 2.120365 2.709543 3.472241 3.254526 13 H 3.377794 2.128736 1.073942 2.573163 3.411322 14 H 2.707757 2.119475 1.074235 2.419076 3.252425 15 H 3.472994 3.255557 2.418944 1.074236 2.119954 16 H 4.107377 3.407625 2.573060 1.073919 2.128127 6 7 8 9 10 6 C 0.000000 7 H 2.572078 0.000000 8 H 3.339342 2.426114 0.000000 9 H 2.106566 3.722687 3.133204 0.000000 10 H 1.074275 2.978974 4.019668 3.047997 0.000000 11 H 1.074052 2.552323 3.729291 2.426141 1.808689 12 H 2.417424 1.808662 3.047888 4.019668 2.191953 13 H 4.108160 4.248978 2.426413 3.730674 4.442471 14 H 3.464922 3.761806 3.047275 4.020010 3.366053 15 H 2.709883 4.448361 4.020273 3.047322 2.563478 16 H 3.377391 4.954732 3.722276 2.425056 3.763062 11 12 13 14 15 11 H 0.000000 12 H 2.976143 0.000000 13 H 4.958910 3.763003 0.000000 14 H 4.441596 2.561695 1.808585 0.000000 15 H 3.763366 3.379865 2.977430 2.194428 0.000000 16 H 4.248397 4.447694 2.554096 2.980987 1.808568 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 -1.072696 1.205129 0.176426 2 6 0 -1.388744 -0.003395 -0.414070 3 6 0 -1.067726 -1.208420 0.180252 4 6 0 1.072982 -1.205170 0.176475 5 6 0 1.388881 0.003177 -0.413746 6 6 0 1.067276 1.208525 0.180176 7 1 0 -1.279441 2.121384 -0.344414 8 1 0 -1.566301 -0.005695 -1.475466 9 1 0 1.566884 0.005164 -1.475099 10 1 0 1.091451 1.281407 1.251704 11 1 0 1.272863 2.127340 -0.336642 12 1 0 -1.100498 1.281838 1.247566 13 1 0 -1.273985 -2.127581 -0.335453 14 1 0 -1.092655 -1.279841 1.251821 15 1 0 1.101768 -1.282047 1.247570 16 1 0 1.280086 -2.121044 -0.344663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325449 3.7599584 2.3799722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8201420996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800064 A.U. after 11 cycles Convg = 0.2941D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063935 0.000303027 0.000065478 2 6 -0.000120291 -0.000203540 -0.000368423 3 6 0.000043461 -0.000342343 0.000023788 4 6 0.000070948 -0.000193749 0.000032535 5 6 0.000381329 -0.000053074 0.000235590 6 6 -0.000113955 0.000221248 -0.000108744 7 1 -0.000031888 0.000083762 -0.000088102 8 1 -0.000108593 0.000023454 0.000146042 9 1 -0.000166058 -0.000011891 0.000063402 10 1 0.000028540 0.000042232 0.000049747 11 1 -0.000016044 0.000098494 -0.000063273 12 1 -0.000015648 0.000003799 -0.000013831 13 1 -0.000006815 -0.000013405 0.000125436 14 1 0.000061044 0.000073497 -0.000014077 15 1 -0.000071402 -0.000030611 -0.000114911 16 1 0.000001438 -0.000000898 0.000029341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381329 RMS 0.000135300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000343613 RMS 0.000093540 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07514 0.00230 0.01377 0.01559 0.01991 Eigenvalues --- 0.02291 0.03294 0.04081 0.05268 0.05761 Eigenvalues --- 0.06285 0.06430 0.06555 0.06639 0.07441 Eigenvalues --- 0.07853 0.08276 0.08324 0.08662 0.08712 Eigenvalues --- 0.09647 0.10158 0.14885 0.15012 0.15289 Eigenvalues --- 0.15904 0.19247 0.26014 0.34434 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34442 0.34451 Eigenvalues --- 0.34535 0.34599 0.35681 0.38636 0.40407 Eigenvalues --- 0.41166 0.472541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.59584 -0.50701 -0.16054 -0.15913 0.14468 R5 D18 D41 D33 A5 1 0.14436 0.12221 -0.12009 -0.11993 -0.11959 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 -0.15913 0.00000 -0.07514 2 R2 -0.62634 0.59584 -0.00002 0.00230 3 R3 0.00512 -0.00409 0.00004 0.01377 4 R4 0.00411 -0.00781 -0.00010 0.01559 5 R5 -0.04470 0.14436 0.00002 0.01991 6 R6 0.00113 0.00069 0.00015 0.02291 7 R7 0.55478 -0.50701 -0.00001 0.03294 8 R8 -0.00236 0.00082 0.00000 0.04081 9 R9 -0.00139 0.00496 0.00004 0.05268 10 R10 -0.04684 0.14468 0.00003 0.05761 11 R11 -0.00139 0.00392 -0.00004 0.06285 12 R12 -0.00236 0.00146 0.00002 0.06430 13 R13 0.04979 -0.16054 -0.00012 0.06555 14 R14 0.00112 0.00036 0.00018 0.06639 15 R15 0.00411 -0.00781 0.00003 0.07441 16 R16 0.00512 -0.00400 -0.00003 0.07853 17 A1 0.09937 -0.08974 -0.00001 0.08276 18 A2 -0.03290 0.03703 0.00022 0.08324 19 A3 -0.01880 0.05215 0.00005 0.08662 20 A4 0.01866 0.00308 0.00006 0.08712 21 A5 0.02330 -0.11959 0.00011 0.09647 22 A6 -0.02185 0.01527 -0.00002 0.10158 23 A7 0.00587 0.01926 0.00014 0.14885 24 A8 -0.00657 0.00109 -0.00004 0.15012 25 A9 0.00537 -0.02167 0.00030 0.15289 26 A10 -0.14254 0.09966 -0.00007 0.15904 27 A11 0.04517 -0.04205 0.00005 0.19247 28 A12 0.01295 -0.03811 -0.00037 0.26014 29 A13 -0.02849 -0.00449 0.00003 0.34434 30 A14 0.02256 0.08721 0.00002 0.34436 31 A15 0.02063 -0.01271 0.00001 0.34436 32 A16 -0.11652 0.09767 0.00007 0.34438 33 A17 0.01389 0.08601 0.00001 0.34441 34 A18 -0.03635 -0.00050 0.00005 0.34442 35 A19 0.01208 -0.03532 0.00008 0.34451 36 A20 0.04208 -0.04453 -0.00006 0.34535 37 A21 0.01903 -0.01334 0.00002 0.34599 38 A22 0.00061 0.02053 0.00033 0.35681 39 A23 0.00788 -0.02457 0.00009 0.38636 40 A24 -0.00430 0.00325 -0.00019 0.40407 41 A25 0.08892 -0.09180 -0.00002 0.41166 42 A26 0.01838 -0.11683 -0.00045 0.47254 43 A27 0.03327 0.00043 0.000001000.00000 44 A28 -0.01626 0.04972 0.000001000.00000 45 A29 -0.03608 0.04008 0.000001000.00000 46 A30 -0.02048 0.01561 0.000001000.00000 47 D1 0.09744 -0.06916 0.000001000.00000 48 D2 0.08224 -0.06041 0.000001000.00000 49 D3 0.17490 -0.11081 0.000001000.00000 50 D4 0.15970 -0.10207 0.000001000.00000 51 D5 0.01667 0.10931 0.000001000.00000 52 D6 0.00147 0.11805 0.000001000.00000 53 D7 0.00333 0.00161 0.000001000.00000 54 D8 0.00022 -0.00127 0.000001000.00000 55 D9 0.01304 0.00934 0.000001000.00000 56 D10 -0.00794 -0.00468 0.000001000.00000 57 D11 -0.01105 -0.00755 0.000001000.00000 58 D12 0.00177 0.00305 0.000001000.00000 59 D13 0.00692 0.00657 0.000001000.00000 60 D14 0.00381 0.00370 0.000001000.00000 61 D15 0.01663 0.01430 0.000001000.00000 62 D16 0.02036 -0.02814 0.000001000.00000 63 D17 0.13470 -0.07269 0.000001000.00000 64 D18 -0.03343 0.12221 0.000001000.00000 65 D19 0.03314 -0.03228 0.000001000.00000 66 D20 0.14749 -0.07684 0.000001000.00000 67 D21 -0.02064 0.11807 0.000001000.00000 68 D22 0.00089 0.00228 0.000001000.00000 69 D23 -0.00193 0.00659 0.000001000.00000 70 D24 0.01638 0.01256 0.000001000.00000 71 D25 -0.01831 -0.00612 0.000001000.00000 72 D26 -0.02112 -0.00181 0.000001000.00000 73 D27 -0.00281 0.00415 0.000001000.00000 74 D28 0.00458 0.00029 0.000001000.00000 75 D29 0.00177 0.00460 0.000001000.00000 76 D30 0.02008 0.01056 0.000001000.00000 77 D31 -0.02198 0.02888 0.000001000.00000 78 D32 -0.03384 0.03103 0.000001000.00000 79 D33 0.02704 -0.11993 0.000001000.00000 80 D34 0.01517 -0.11779 0.000001000.00000 81 D35 -0.12911 0.07571 0.000001000.00000 82 D36 -0.14097 0.07786 0.000001000.00000 83 D37 -0.08587 0.06492 0.000001000.00000 84 D38 -0.01633 -0.11232 0.000001000.00000 85 D39 -0.17265 0.10986 0.000001000.00000 86 D40 -0.07155 0.05715 0.000001000.00000 87 D41 -0.00201 -0.12009 0.000001000.00000 88 D42 -0.15832 0.10210 0.000001000.00000 RFO step: Lambda0=1.066823296D-10 Lambda=-5.69854103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162459 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61104 -0.00030 0.00000 -0.00063 -0.00063 2.61041 R2 4.04397 0.00010 0.00000 -0.00039 -0.00039 4.04358 R3 2.02962 -0.00009 0.00000 -0.00024 -0.00024 2.02938 R4 2.03003 0.00000 0.00000 0.00003 0.00003 2.03005 R5 2.61053 -0.00020 0.00000 -0.00014 -0.00014 2.61039 R6 2.03362 0.00017 0.00000 0.00053 0.00053 2.03415 R7 4.04536 0.00008 0.00000 -0.00190 -0.00190 4.04346 R8 2.02946 -0.00003 0.00000 -0.00006 -0.00006 2.02939 R9 2.03001 0.00004 0.00000 0.00008 0.00008 2.03009 R10 2.61046 -0.00009 0.00000 0.00010 0.00010 2.61057 R11 2.03001 0.00002 0.00000 0.00005 0.00005 2.03006 R12 2.02941 0.00000 0.00000 0.00001 0.00001 2.02942 R13 2.61099 -0.00034 0.00000 -0.00071 -0.00071 2.61028 R14 2.03368 0.00015 0.00000 0.00047 0.00047 2.03415 R15 2.03009 -0.00002 0.00000 -0.00002 -0.00002 2.03006 R16 2.02966 -0.00010 0.00000 -0.00028 -0.00028 2.02939 A1 1.80377 0.00012 0.00000 0.00130 0.00130 1.80507 A2 2.08851 -0.00008 0.00000 -0.00076 -0.00076 2.08775 A3 2.07450 0.00000 0.00000 -0.00005 -0.00005 2.07445 A4 1.76399 0.00002 0.00000 0.00049 0.00049 1.76447 A5 1.59482 -0.00004 0.00000 0.00000 0.00000 1.59481 A6 2.00164 0.00003 0.00000 -0.00010 -0.00010 2.00154 A7 2.12463 -0.00029 0.00000 -0.00137 -0.00137 2.12326 A8 2.05005 0.00008 0.00000 -0.00002 -0.00002 2.05004 A9 2.04969 0.00016 0.00000 0.00032 0.00032 2.05001 A10 1.80318 0.00012 0.00000 0.00159 0.00159 1.80476 A11 2.08904 -0.00006 0.00000 -0.00102 -0.00102 2.08803 A12 2.07345 0.00006 0.00000 0.00093 0.00093 2.07438 A13 1.76452 -0.00006 0.00000 -0.00087 -0.00087 1.76365 A14 1.59587 -0.00010 0.00000 -0.00081 -0.00081 1.59506 A15 2.00165 0.00002 0.00000 0.00014 0.00014 2.00179 A16 1.80366 0.00008 0.00000 0.00144 0.00144 1.80510 A17 1.59573 -0.00013 0.00000 -0.00106 -0.00106 1.59467 A18 1.76441 0.00000 0.00000 -0.00057 -0.00057 1.76384 A19 2.07429 0.00007 0.00000 0.00051 0.00051 2.07480 A20 2.08812 -0.00006 0.00000 -0.00051 -0.00051 2.08761 A21 2.00165 0.00001 0.00000 0.00007 0.00007 2.00172 A22 2.12493 -0.00027 0.00000 -0.00160 -0.00160 2.12333 A23 2.04971 0.00013 0.00000 0.00033 0.00033 2.05004 A24 2.04972 0.00010 0.00000 0.00020 0.00020 2.04992 A25 1.80352 0.00011 0.00000 0.00125 0.00125 1.80477 A26 1.59516 -0.00002 0.00000 -0.00005 -0.00005 1.59510 A27 1.76392 -0.00002 0.00000 0.00039 0.00039 1.76431 A28 2.07453 -0.00002 0.00000 -0.00041 -0.00041 2.07412 A29 2.08851 -0.00004 0.00000 -0.00038 -0.00038 2.08813 A30 2.00161 0.00003 0.00000 -0.00004 -0.00004 2.00157 D1 1.12986 -0.00006 0.00000 -0.00138 -0.00138 1.12848 D2 -1.64065 0.00002 0.00000 0.00176 0.00176 -1.63890 D3 3.07131 0.00001 0.00000 -0.00023 -0.00023 3.07108 D4 0.30079 0.00009 0.00000 0.00292 0.00292 0.30371 D5 -0.60057 -0.00008 0.00000 -0.00214 -0.00214 -0.60271 D6 2.91210 0.00000 0.00000 0.00100 0.00100 2.91310 D7 0.00374 -0.00002 0.00000 -0.00176 -0.00176 0.00199 D8 -2.09296 0.00000 0.00000 -0.00152 -0.00152 -2.09448 D9 2.17448 -0.00003 0.00000 -0.00151 -0.00151 2.17297 D10 -2.16712 0.00001 0.00000 -0.00164 -0.00164 -2.16877 D11 2.01936 0.00003 0.00000 -0.00141 -0.00141 2.01795 D12 0.00361 0.00000 0.00000 -0.00140 -0.00140 0.00221 D13 2.10036 -0.00001 0.00000 -0.00160 -0.00160 2.09876 D14 0.00365 0.00001 0.00000 -0.00136 -0.00136 0.00229 D15 -2.01209 -0.00002 0.00000 -0.00135 -0.00135 -2.01345 D16 -1.13359 0.00009 0.00000 0.00322 0.00322 -1.13037 D17 -3.07553 0.00010 0.00000 0.00367 0.00367 -3.07186 D18 0.59739 0.00006 0.00000 0.00351 0.00351 0.60090 D19 1.63700 -0.00001 0.00000 0.00002 0.00001 1.63701 D20 -0.30494 0.00000 0.00000 0.00046 0.00046 -0.30448 D21 -2.91520 -0.00004 0.00000 0.00030 0.00030 -2.91490 D22 0.00426 0.00000 0.00000 -0.00215 -0.00215 0.00211 D23 2.10090 0.00004 0.00000 -0.00168 -0.00168 2.09921 D24 -2.16631 0.00003 0.00000 -0.00192 -0.00192 -2.16824 D25 2.17570 -0.00005 0.00000 -0.00301 -0.00301 2.17269 D26 -2.01085 0.00000 0.00000 -0.00254 -0.00254 -2.01339 D27 0.00513 -0.00002 0.00000 -0.00278 -0.00278 0.00235 D28 -2.09147 -0.00006 0.00000 -0.00315 -0.00315 -2.09462 D29 0.00517 -0.00001 0.00000 -0.00268 -0.00268 0.00249 D30 2.02115 -0.00003 0.00000 -0.00292 -0.00292 2.01823 D31 1.12919 -0.00007 0.00000 -0.00084 -0.00084 1.12835 D32 -1.64127 0.00003 0.00000 0.00233 0.00233 -1.63894 D33 -0.60218 0.00001 0.00000 -0.00061 -0.00061 -0.60280 D34 2.91054 0.00010 0.00000 0.00256 0.00256 2.91310 D35 3.07091 -0.00004 0.00000 -0.00078 -0.00078 3.07012 D36 0.30044 0.00006 0.00000 0.00239 0.00239 0.30283 D37 -1.13315 0.00008 0.00000 0.00292 0.00292 -1.13022 D38 0.59755 0.00011 0.00000 0.00347 0.00347 0.60102 D39 -3.07433 0.00004 0.00000 0.00175 0.00175 -3.07259 D40 1.63731 -0.00001 0.00000 -0.00022 -0.00022 1.63709 D41 -2.91518 0.00003 0.00000 0.00033 0.00032 -2.91485 D42 -0.30387 -0.00004 0.00000 -0.00140 -0.00140 -0.30527 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.006188 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-2.848038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739889 -2.568301 0.285048 2 6 0 -1.435028 -1.427504 -0.066448 3 6 0 -0.812675 -0.361563 -0.686609 4 6 0 0.567641 0.335751 0.792185 5 6 0 0.360765 -0.523035 1.854305 6 6 0 0.643381 -1.871935 1.761619 7 1 0 -1.241123 -3.350381 0.823922 8 1 0 -2.359641 -1.231210 0.448579 9 1 0 -0.334503 -0.212842 2.615277 10 1 0 1.479313 -2.186382 1.164643 11 1 0 0.410839 -2.521101 2.584895 12 1 0 0.062434 -2.901848 -0.346659 13 1 0 -1.369220 0.534633 -0.887534 14 1 0 -0.013742 -0.558093 -1.377373 15 1 0 1.399697 0.158555 0.136196 16 1 0 0.275187 1.365542 0.877688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381371 0.000000 3 C 2.412283 1.381359 0.000000 4 C 3.224956 2.803034 2.139708 0.000000 5 C 2.803056 2.780689 2.803441 1.381452 0.000000 6 C 2.139772 2.803414 3.224150 2.412346 1.381301 7 H 1.073903 2.127866 3.376137 4.106117 3.409050 8 H 2.106693 1.076426 2.106666 3.338025 3.142959 9 H 3.338037 3.142961 3.339643 2.106770 1.076427 10 H 2.417520 3.253438 3.465588 2.707586 2.119790 11 H 2.572099 3.410688 4.106498 3.376388 2.128035 12 H 1.074258 2.120047 2.708215 3.469041 3.254535 13 H 3.376271 2.128026 1.073909 2.571467 3.410161 14 H 2.707743 2.120013 1.074277 2.417425 3.253495 15 H 3.469255 3.254584 2.417048 1.074261 2.120341 16 H 4.105694 3.408421 2.571645 1.073923 2.127869 6 7 8 9 10 6 C 0.000000 7 H 2.572243 0.000000 8 H 3.339572 2.425459 0.000000 9 H 2.106556 3.724925 3.135735 0.000000 10 H 1.074262 2.978549 4.020282 3.047807 0.000000 11 H 1.073906 2.552980 3.728702 2.425802 1.808532 12 H 2.417242 1.808508 3.047931 4.020122 2.191682 13 H 4.106111 4.247214 2.425765 3.728142 4.441789 14 H 3.465727 3.761520 3.048021 4.020365 3.367846 15 H 2.708672 4.445169 4.020156 3.048151 2.561791 16 H 3.376115 4.953990 3.724188 2.425331 3.761439 11 12 13 14 15 11 H 0.000000 12 H 2.976637 0.000000 13 H 4.956196 3.761859 0.000000 14 H 4.442211 2.561516 1.808676 0.000000 15 H 3.762250 3.374536 2.975964 2.191412 0.000000 16 H 4.247228 4.444649 2.551567 2.978112 1.808632 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 -1.070447 1.205920 0.177357 2 6 0 -1.390322 -0.000857 -0.413877 3 6 0 -1.069307 -1.206362 0.179300 4 6 0 1.070400 -1.205950 0.177389 5 6 0 1.390366 0.000911 -0.413811 6 6 0 1.069324 1.206395 0.179261 7 1 0 -1.276879 2.122777 -0.342286 8 1 0 -1.567818 -0.001812 -1.475568 9 1 0 1.567915 0.001915 -1.475494 10 1 0 1.094465 1.279688 1.250726 11 1 0 1.276098 2.124524 -0.338000 12 1 0 -1.097216 1.281656 1.248607 13 1 0 -1.275417 -2.124435 -0.338331 14 1 0 -1.094396 -1.279858 1.250766 15 1 0 1.097014 -1.282101 1.248617 16 1 0 1.276145 -2.122701 -0.342751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363363 3.7580825 2.3802692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8391732500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602801909 A.U. after 10 cycles Convg = 0.6954D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009689 -0.000177158 0.000012772 2 6 0.000050881 0.000091214 0.000150875 3 6 -0.000007633 0.000112743 -0.000054779 4 6 -0.000036203 0.000123267 -0.000017924 5 6 -0.000172217 0.000034135 -0.000108443 6 6 0.000099330 -0.000153364 0.000047556 7 1 0.000009380 -0.000043245 0.000020565 8 1 0.000030578 -0.000010452 -0.000036080 9 1 0.000041084 0.000005534 -0.000027884 10 1 -0.000000799 -0.000010244 0.000012392 11 1 -0.000029820 -0.000035153 0.000001079 12 1 -0.000002226 0.000015356 0.000008505 13 1 0.000002404 0.000022605 -0.000032024 14 1 -0.000041548 0.000000707 -0.000003585 15 1 -0.000006830 -0.000014095 0.000040287 16 1 0.000053929 0.000038150 -0.000013312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177158 RMS 0.000063861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195795 RMS 0.000048281 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07437 -0.00233 0.01310 0.01441 0.01994 Eigenvalues --- 0.02379 0.03318 0.04088 0.05258 0.05738 Eigenvalues --- 0.06286 0.06431 0.06592 0.06760 0.07452 Eigenvalues --- 0.07855 0.08281 0.08547 0.08670 0.08720 Eigenvalues --- 0.09690 0.10181 0.14945 0.14998 0.15699 Eigenvalues --- 0.15957 0.19248 0.26444 0.34432 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34443 0.34483 Eigenvalues --- 0.34539 0.34599 0.35867 0.38651 0.40448 Eigenvalues --- 0.41149 0.479341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59387 -0.50539 -0.15357 -0.15303 0.14398 R10 D34 D18 D21 D41 1 0.14277 -0.12184 0.12146 0.12100 -0.12045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 -0.15303 -0.00002 -0.07437 2 R2 -0.62638 0.59387 -0.00005 -0.00233 3 R3 0.00513 -0.00311 0.00002 0.01310 4 R4 0.00411 -0.00804 0.00002 0.01441 5 R5 -0.04470 0.14398 0.00000 0.01994 6 R6 0.00110 -0.00089 -0.00003 0.02379 7 R7 0.55477 -0.50539 0.00002 0.03318 8 R8 -0.00236 0.00155 0.00000 0.04088 9 R9 -0.00139 0.00379 0.00002 0.05258 10 R10 -0.04684 0.14277 0.00001 0.05738 11 R11 -0.00139 0.00317 0.00001 0.06286 12 R12 -0.00236 0.00168 0.00000 0.06431 13 R13 0.04982 -0.15357 0.00002 0.06592 14 R14 0.00110 -0.00115 -0.00007 0.06760 15 R15 0.00411 -0.00807 -0.00002 0.07452 16 R16 0.00513 -0.00300 0.00001 0.07855 17 A1 0.09937 -0.09303 0.00001 0.08281 18 A2 -0.03303 0.04012 0.00008 0.08547 19 A3 -0.01886 0.05151 -0.00003 0.08670 20 A4 0.01866 0.00160 -0.00002 0.08720 21 A5 0.02328 -0.11955 -0.00005 0.09690 22 A6 -0.02191 0.01557 0.00002 0.10181 23 A7 0.00609 0.02558 -0.00005 0.14945 24 A8 -0.00661 -0.00060 0.00001 0.14998 25 A9 0.00527 -0.02494 -0.00015 0.15699 26 A10 -0.14260 0.09756 0.00007 0.15957 27 A11 0.04514 -0.04168 0.00001 0.19248 28 A12 0.01297 -0.03881 0.00020 0.26444 29 A13 -0.02849 -0.00043 0.00001 0.34432 30 A14 0.02261 0.08896 0.00000 0.34436 31 A15 0.02062 -0.01426 0.00000 0.34436 32 A16 -0.11655 0.09451 -0.00001 0.34439 33 A17 0.01393 0.09029 0.00000 0.34441 34 A18 -0.03635 0.00136 -0.00001 0.34443 35 A19 0.01200 -0.03750 -0.00006 0.34483 36 A20 0.04215 -0.04272 0.00002 0.34539 37 A21 0.01901 -0.01444 0.00000 0.34599 38 A22 0.00052 0.02668 -0.00013 0.35867 39 A23 0.00793 -0.02708 -0.00003 0.38651 40 A24 -0.00419 0.00104 0.00008 0.40448 41 A25 0.08894 -0.09361 0.00000 0.41149 42 A26 0.01840 -0.11794 0.00029 0.47934 43 A27 0.03322 -0.00019 0.000001000.00000 44 A28 -0.01637 0.05052 0.000001000.00000 45 A29 -0.03615 0.04121 0.000001000.00000 46 A30 -0.02054 0.01582 0.000001000.00000 47 D1 0.09745 -0.06735 0.000001000.00000 48 D2 0.08217 -0.06192 0.000001000.00000 49 D3 0.17479 -0.11161 0.000001000.00000 50 D4 0.15951 -0.10618 0.000001000.00000 51 D5 0.01671 0.11323 0.000001000.00000 52 D6 0.00143 0.11867 0.000001000.00000 53 D7 0.00331 0.00095 0.000001000.00000 54 D8 0.00024 -0.00192 0.000001000.00000 55 D9 0.01310 0.00884 0.000001000.00000 56 D10 -0.00797 -0.00671 0.000001000.00000 57 D11 -0.01105 -0.00958 0.000001000.00000 58 D12 0.00182 0.00118 0.000001000.00000 59 D13 0.00694 0.00447 0.000001000.00000 60 D14 0.00387 0.00160 0.000001000.00000 61 D15 0.01674 0.01236 0.000001000.00000 62 D16 0.02040 -0.02966 0.000001000.00000 63 D17 0.13460 -0.07784 0.000001000.00000 64 D18 -0.03353 0.12146 0.000001000.00000 65 D19 0.03326 -0.03013 0.000001000.00000 66 D20 0.14746 -0.07830 0.000001000.00000 67 D21 -0.02067 0.12100 0.000001000.00000 68 D22 0.00105 0.00088 0.000001000.00000 69 D23 -0.00180 0.00371 0.000001000.00000 70 D24 0.01652 0.00964 0.000001000.00000 71 D25 -0.01817 -0.00629 0.000001000.00000 72 D26 -0.02102 -0.00346 0.000001000.00000 73 D27 -0.00269 0.00247 0.000001000.00000 74 D28 0.00472 -0.00070 0.000001000.00000 75 D29 0.00187 0.00213 0.000001000.00000 76 D30 0.02020 0.00806 0.000001000.00000 77 D31 -0.02204 0.03121 0.000001000.00000 78 D32 -0.03400 0.02955 0.000001000.00000 79 D33 0.02704 -0.12018 0.000001000.00000 80 D34 0.01508 -0.12184 0.000001000.00000 81 D35 -0.12909 0.07892 0.000001000.00000 82 D36 -0.14105 0.07727 0.000001000.00000 83 D37 -0.08596 0.06292 0.000001000.00000 84 D38 -0.01646 -0.11637 0.000001000.00000 85 D39 -0.17265 0.10934 0.000001000.00000 86 D40 -0.07153 0.05884 0.000001000.00000 87 D41 -0.00203 -0.12045 0.000001000.00000 88 D42 -0.15822 0.10526 0.000001000.00000 RFO step: Lambda0=7.191080460D-09 Lambda=-2.32660588D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09412024 RMS(Int)= 0.00397517 Iteration 2 RMS(Cart)= 0.00492984 RMS(Int)= 0.00112715 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00112714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 0.00017 0.00000 0.01174 0.01132 2.62173 R2 4.04358 -0.00006 0.00000 -0.07618 -0.07596 3.96763 R3 2.02938 0.00004 0.00000 0.00328 0.00328 2.03266 R4 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R5 2.61039 0.00012 0.00000 0.01437 0.01454 2.62493 R6 2.03415 -0.00005 0.00000 -0.00337 -0.00337 2.03079 R7 4.04346 -0.00002 0.00000 -0.06691 -0.06703 3.97643 R8 2.02939 0.00002 0.00000 0.00437 0.00437 2.03376 R9 2.03009 -0.00003 0.00000 -0.00328 -0.00328 2.02681 R10 2.61057 0.00008 0.00000 0.00446 0.00412 2.61469 R11 2.03006 -0.00003 0.00000 -0.00140 -0.00140 2.02866 R12 2.02942 0.00002 0.00000 0.00262 0.00262 2.03204 R13 2.61028 0.00020 0.00000 0.01951 0.01994 2.63023 R14 2.03415 -0.00004 0.00000 -0.00398 -0.00398 2.03018 R15 2.03006 0.00000 0.00000 -0.00064 -0.00064 2.02942 R16 2.02939 0.00003 0.00000 0.00276 0.00276 2.03215 A1 1.80507 -0.00007 0.00000 0.00114 -0.00265 1.80242 A2 2.08775 0.00003 0.00000 0.00549 0.00642 2.09417 A3 2.07445 0.00000 0.00000 -0.00788 -0.00802 2.06643 A4 1.76447 0.00000 0.00000 -0.00170 -0.00004 1.76443 A5 1.59481 0.00003 0.00000 0.02162 0.02273 1.61754 A6 2.00154 -0.00001 0.00000 -0.00856 -0.00893 1.99261 A7 2.12326 0.00014 0.00000 0.03012 0.02779 2.15106 A8 2.05004 -0.00006 0.00000 -0.01701 -0.01631 2.03372 A9 2.05001 -0.00007 0.00000 -0.02220 -0.02121 2.02881 A10 1.80476 -0.00005 0.00000 0.01785 0.01391 1.81867 A11 2.08803 0.00004 0.00000 -0.02212 -0.02208 2.06595 A12 2.07438 -0.00002 0.00000 0.01344 0.01360 2.08798 A13 1.76365 0.00001 0.00000 0.01157 0.01393 1.77758 A14 1.59506 0.00005 0.00000 0.01926 0.01959 1.61465 A15 2.00179 -0.00002 0.00000 -0.01554 -0.01617 1.98562 A16 1.80510 -0.00006 0.00000 -0.00207 -0.00627 1.79883 A17 1.59467 0.00005 0.00000 0.04584 0.04734 1.64200 A18 1.76384 0.00003 0.00000 -0.00652 -0.00474 1.75911 A19 2.07480 -0.00002 0.00000 -0.02156 -0.02185 2.05296 A20 2.08761 0.00003 0.00000 0.01435 0.01534 2.10295 A21 2.00172 -0.00001 0.00000 -0.01210 -0.01267 1.98905 A22 2.12333 0.00014 0.00000 0.01533 0.01322 2.13655 A23 2.05004 -0.00008 0.00000 -0.01764 -0.01703 2.03302 A24 2.04992 -0.00004 0.00000 -0.00481 -0.00387 2.04605 A25 1.80477 -0.00005 0.00000 0.01712 0.01422 1.81899 A26 1.59510 0.00004 0.00000 -0.00014 0.00006 1.59516 A27 1.76431 -0.00002 0.00000 0.01437 0.01627 1.78057 A28 2.07412 0.00000 0.00000 0.00075 0.00114 2.07526 A29 2.08813 0.00003 0.00000 -0.00772 -0.00783 2.08030 A30 2.00157 -0.00001 0.00000 -0.00945 -0.00976 1.99181 D1 1.12848 0.00004 0.00000 0.02414 0.02320 1.15168 D2 -1.63890 0.00000 0.00000 0.05659 0.05658 -1.58232 D3 3.07108 0.00001 0.00000 0.02544 0.02434 3.09542 D4 0.30371 -0.00003 0.00000 0.05789 0.05772 0.36143 D5 -0.60271 0.00004 0.00000 0.00037 0.00047 -0.60224 D6 2.91310 0.00000 0.00000 0.03282 0.03385 2.94695 D7 0.00199 0.00000 0.00000 -0.12967 -0.12920 -0.12722 D8 -2.09448 -0.00001 0.00000 -0.13326 -0.13285 -2.22733 D9 2.17297 0.00000 0.00000 -0.12525 -0.12483 2.04813 D10 -2.16877 -0.00001 0.00000 -0.13546 -0.13521 -2.30397 D11 2.01795 -0.00001 0.00000 -0.13905 -0.13885 1.87910 D12 0.00221 -0.00001 0.00000 -0.13105 -0.13084 -0.12862 D13 2.09876 -0.00001 0.00000 -0.13142 -0.13134 1.96742 D14 0.00229 -0.00001 0.00000 -0.13501 -0.13499 -0.13270 D15 -2.01345 0.00000 0.00000 -0.12700 -0.12697 -2.14042 D16 -1.13037 -0.00004 0.00000 0.10873 0.11021 -1.02016 D17 -3.07186 -0.00003 0.00000 0.09233 0.09396 -2.97790 D18 0.60090 -0.00002 0.00000 0.14673 0.14700 0.74790 D19 1.63701 0.00000 0.00000 0.07734 0.07787 1.71489 D20 -0.30448 0.00001 0.00000 0.06094 0.06163 -0.24285 D21 -2.91490 0.00002 0.00000 0.11533 0.11466 -2.80024 D22 0.00211 -0.00001 0.00000 -0.15393 -0.15326 -0.15116 D23 2.09921 -0.00003 0.00000 -0.16343 -0.16314 1.93607 D24 -2.16824 -0.00003 0.00000 -0.16617 -0.16568 -2.33392 D25 2.17269 0.00001 0.00000 -0.16631 -0.16600 2.00669 D26 -2.01339 -0.00001 0.00000 -0.17582 -0.17588 -2.18927 D27 0.00235 -0.00001 0.00000 -0.17856 -0.17842 -0.17607 D28 -2.09462 0.00001 0.00000 -0.17648 -0.17609 -2.27070 D29 0.00249 -0.00001 0.00000 -0.18598 -0.18597 -0.18348 D30 2.01823 -0.00001 0.00000 -0.18872 -0.18850 1.82972 D31 1.12835 0.00004 0.00000 0.04776 0.04701 1.17536 D32 -1.63894 0.00000 0.00000 0.07046 0.07049 -1.56845 D33 -0.60280 0.00003 0.00000 0.00163 0.00203 -0.60077 D34 2.91310 -0.00001 0.00000 0.02433 0.02551 2.93861 D35 3.07012 0.00005 0.00000 0.04503 0.04394 3.11406 D36 0.30283 0.00000 0.00000 0.06773 0.06742 0.37025 D37 -1.13022 -0.00005 0.00000 0.08384 0.08555 -1.04468 D38 0.60102 -0.00003 0.00000 0.09413 0.09454 0.69556 D39 -3.07259 0.00000 0.00000 0.05758 0.05901 -3.01357 D40 1.63709 -0.00001 0.00000 0.05852 0.05925 1.69635 D41 -2.91485 0.00001 0.00000 0.06881 0.06825 -2.84660 D42 -0.30527 0.00004 0.00000 0.03226 0.03272 -0.27255 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.286964 0.001800 NO RMS Displacement 0.093871 0.001200 NO Predicted change in Energy=-6.577774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672567 -2.574460 0.266903 2 6 0 -1.412280 -1.450067 -0.069759 3 6 0 -0.854590 -0.316349 -0.646933 4 6 0 0.602378 0.304774 0.738442 5 6 0 0.362430 -0.509597 1.830992 6 6 0 0.583889 -1.883383 1.800511 7 1 0 -1.150852 -3.407572 0.750808 8 1 0 -2.337271 -1.308261 0.458583 9 1 0 -0.334948 -0.140157 2.559928 10 1 0 1.453067 -2.257905 1.292997 11 1 0 0.269515 -2.483984 2.635292 12 1 0 0.157071 -2.846439 -0.358970 13 1 0 -1.465229 0.565409 -0.735679 14 1 0 -0.131221 -0.421988 -1.431742 15 1 0 1.427565 0.051247 0.100289 16 1 0 0.396476 1.359017 0.788073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387362 0.000000 3 C 2.442804 1.389052 0.000000 4 C 3.183994 2.791326 2.104238 0.000000 5 C 2.789489 2.765308 2.767416 1.383633 0.000000 6 C 2.099577 2.769542 3.242653 2.432358 1.391855 7 H 1.075637 2.138574 3.405453 4.105543 3.443120 8 H 2.100295 1.074645 2.098665 3.364780 3.132053 9 H 3.361217 3.129179 3.253464 2.096272 1.074323 10 H 2.381470 3.274129 3.585841 2.756542 2.129673 11 H 2.550485 3.348839 4.090875 3.389102 2.133949 12 H 1.074239 2.120462 2.740025 3.366415 3.209195 13 H 3.390024 2.123299 1.076221 2.552639 3.329230 14 H 2.794921 2.133790 1.072543 2.403341 3.301030 15 H 3.366400 3.216765 2.429342 1.073522 2.108173 16 H 4.109344 3.449410 2.535993 1.075308 2.140224 6 7 8 9 10 6 C 0.000000 7 H 2.536603 0.000000 8 H 3.265688 2.429011 0.000000 9 H 2.111827 3.822907 3.128805 0.000000 10 H 1.073921 2.897602 3.995590 3.047453 0.000000 11 H 1.075366 2.534115 3.593846 2.421690 1.803791 12 H 2.402708 1.804754 3.042388 4.010737 2.180590 13 H 4.077711 4.253593 2.386914 3.554770 4.539062 14 H 3.618635 3.836259 3.037345 4.006790 3.647570 15 H 2.710228 4.362893 4.018785 3.031982 2.599112 16 H 3.401957 5.011585 3.833577 2.433511 3.801770 11 12 13 14 15 11 H 0.000000 12 H 3.018215 0.000000 13 H 4.865346 3.796640 0.000000 14 H 4.577465 2.666817 1.799731 0.000000 15 H 3.767588 3.197132 3.054744 2.236266 0.000000 16 H 4.265794 4.365648 2.533294 2.894481 1.801792 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 -0.965775 1.267310 0.236814 2 6 0 -1.381530 0.102822 -0.392382 3 6 0 -1.127266 -1.166865 0.110320 4 6 0 0.970880 -1.259976 0.240430 5 6 0 1.375882 -0.105569 -0.405912 6 6 0 1.127299 1.163743 0.108204 7 1 0 -1.154256 2.222348 -0.220759 8 1 0 -1.564600 0.167524 -1.449340 9 1 0 1.544476 -0.182975 -1.464097 10 1 0 1.226443 1.324123 1.165444 11 1 0 1.357824 2.026617 -0.490728 12 1 0 -0.949033 1.289776 1.310688 13 1 0 -1.348005 -2.016851 -0.511815 14 1 0 -1.247853 -1.355912 1.159161 15 1 0 0.980951 -1.259107 1.313904 16 1 0 1.157112 -2.224337 -0.197305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4782705 3.8461100 2.3932170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0798613443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601216841 A.U. after 14 cycles Convg = 0.5740D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002159812 0.004598051 -0.005572396 2 6 -0.000669049 -0.000274805 0.000501568 3 6 -0.002317988 -0.004679119 -0.000394437 4 6 0.004050873 -0.003047266 0.002882388 5 6 0.000095031 -0.002823143 0.002141227 6 6 0.001238942 0.007562143 -0.000595533 7 1 -0.000450996 0.001966272 0.000104006 8 1 -0.001360030 -0.000181421 0.001718703 9 1 -0.001394559 -0.000362350 0.001804598 10 1 0.000132489 0.000303971 -0.000990946 11 1 0.000431968 0.001334482 0.000012338 12 1 0.000526295 -0.000157916 -0.000444087 13 1 0.000005263 -0.001434317 -0.000622653 14 1 0.003584526 -0.000922175 0.001035269 15 1 -0.000032276 -0.000411026 -0.002863973 16 1 -0.001680675 -0.001471383 0.001283927 ------------------------------------------------------------------- Cartesian Forces: Max 0.007562143 RMS 0.002239484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008325686 RMS 0.002003230 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07444 0.00219 0.01343 0.01534 0.02011 Eigenvalues --- 0.02397 0.03320 0.04107 0.05327 0.05693 Eigenvalues --- 0.06231 0.06460 0.06679 0.06825 0.07450 Eigenvalues --- 0.07867 0.08241 0.08474 0.08593 0.08768 Eigenvalues --- 0.09746 0.10249 0.14890 0.14910 0.15770 Eigenvalues --- 0.16080 0.19429 0.26593 0.34434 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34444 0.34501 Eigenvalues --- 0.34539 0.34599 0.35929 0.38519 0.40463 Eigenvalues --- 0.41240 0.481261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.59540 -0.50748 -0.15331 -0.15260 0.14352 R10 D18 D21 D34 D6 1 0.14303 0.12238 0.12185 -0.12074 0.11993 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05052 -0.15331 0.00059 -0.07444 2 R2 -0.62576 0.59540 0.00148 0.00219 3 R3 0.00497 -0.00306 -0.00137 0.01343 4 R4 0.00408 -0.00802 0.00327 0.01534 5 R5 -0.04611 0.14352 0.00021 0.02011 6 R6 0.00120 -0.00091 -0.00119 0.02397 7 R7 0.55790 -0.50748 -0.00109 0.03320 8 R8 -0.00255 0.00161 -0.00002 0.04107 9 R9 -0.00131 0.00375 -0.00079 0.05327 10 R10 -0.04560 0.14303 -0.00022 0.05693 11 R11 -0.00137 0.00316 0.00001 0.06231 12 R12 -0.00249 0.00171 -0.00016 0.06460 13 R13 0.04986 -0.15260 -0.00123 0.06679 14 R14 0.00122 -0.00118 0.00206 0.06825 15 R15 0.00410 -0.00806 0.00051 0.07450 16 R16 0.00499 -0.00296 -0.00015 0.07867 17 A1 0.09989 -0.09445 -0.00060 0.08241 18 A2 -0.03649 0.04365 0.00183 0.08474 19 A3 -0.01764 0.05097 0.00039 0.08593 20 A4 0.02065 0.00107 0.00132 0.08768 21 A5 0.02019 -0.11792 0.00155 0.09746 22 A6 -0.02239 0.01689 -0.00083 0.10249 23 A7 0.01421 0.02003 -0.00122 0.14890 24 A8 -0.00940 0.00165 -0.00092 0.14910 25 A9 0.00071 -0.02176 0.00497 0.15770 26 A10 -0.14163 0.09519 -0.00123 0.16080 27 A11 0.04585 -0.04182 0.00081 0.19429 28 A12 0.01875 -0.04463 -0.00991 0.26593 29 A13 -0.03174 0.00261 -0.00075 0.34434 30 A14 0.02295 0.08747 0.00007 0.34436 31 A15 0.02271 -0.01739 -0.00007 0.34436 32 A16 -0.11510 0.09451 0.00019 0.34440 33 A17 0.01320 0.09066 0.00007 0.34441 34 A18 -0.03843 0.00209 0.00018 0.34444 35 A19 0.01360 -0.03909 0.00295 0.34501 36 A20 0.04470 -0.04583 -0.00009 0.34539 37 A21 0.02128 -0.01692 0.00020 0.34599 38 A22 -0.00826 0.03209 0.00596 0.35929 39 A23 0.01183 -0.02937 0.00108 0.38519 40 A24 0.00114 -0.00170 -0.00386 0.40463 41 A25 0.08948 -0.09202 -0.00012 0.41240 42 A26 0.01731 -0.11707 -0.01147 0.48126 43 A27 0.03296 -0.00142 0.000001000.00000 44 A28 -0.02057 0.05562 0.000001000.00000 45 A29 -0.03574 0.04036 0.000001000.00000 46 A30 -0.02120 0.01795 0.000001000.00000 47 D1 0.09193 -0.06425 0.000001000.00000 48 D2 0.07672 -0.05872 0.000001000.00000 49 D3 0.17138 -0.10924 0.000001000.00000 50 D4 0.15616 -0.10371 0.000001000.00000 51 D5 0.01468 0.11440 0.000001000.00000 52 D6 -0.00053 0.11993 0.000001000.00000 53 D7 0.00192 0.00697 0.000001000.00000 54 D8 0.00233 0.00104 0.000001000.00000 55 D9 0.01574 0.01157 0.000001000.00000 56 D10 -0.00670 -0.00368 0.000001000.00000 57 D11 -0.00629 -0.00961 0.000001000.00000 58 D12 0.00712 0.00092 0.000001000.00000 59 D13 0.00854 0.00695 0.000001000.00000 60 D14 0.00895 0.00102 0.000001000.00000 61 D15 0.02236 0.01155 0.000001000.00000 62 D16 0.01666 -0.02682 0.000001000.00000 63 D17 0.13055 -0.07474 0.000001000.00000 64 D18 -0.03795 0.12238 0.000001000.00000 65 D19 0.02965 -0.02735 0.000001000.00000 66 D20 0.14355 -0.07527 0.000001000.00000 67 D21 -0.02495 0.12185 0.000001000.00000 68 D22 0.01308 -0.00760 0.000001000.00000 69 D23 0.00679 -0.00051 0.000001000.00000 70 D24 0.02548 0.00456 0.000001000.00000 71 D25 -0.00945 -0.01302 0.000001000.00000 72 D26 -0.01575 -0.00594 0.000001000.00000 73 D27 0.00295 -0.00087 0.000001000.00000 74 D28 0.01514 -0.00856 0.000001000.00000 75 D29 0.00884 -0.00148 0.000001000.00000 76 D30 0.02754 0.00359 0.000001000.00000 77 D31 -0.01926 0.02949 0.000001000.00000 78 D32 -0.03301 0.02785 0.000001000.00000 79 D33 0.02755 -0.11910 0.000001000.00000 80 D34 0.01380 -0.12074 0.000001000.00000 81 D35 -0.12912 0.07840 0.000001000.00000 82 D36 -0.14287 0.07676 0.000001000.00000 83 D37 -0.08760 0.06227 0.000001000.00000 84 D38 -0.02014 -0.11362 0.000001000.00000 85 D39 -0.17448 0.10905 0.000001000.00000 86 D40 -0.07150 0.05809 0.000001000.00000 87 D41 -0.00404 -0.11780 0.000001000.00000 88 D42 -0.15837 0.10488 0.000001000.00000 RFO step: Lambda0=4.662961936D-06 Lambda=-2.45571924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04736902 RMS(Int)= 0.00123374 Iteration 2 RMS(Cart)= 0.00143019 RMS(Int)= 0.00033832 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00033832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62173 -0.00675 0.00000 -0.01343 -0.01365 2.60808 R2 3.96763 0.00302 0.00000 0.07380 0.07386 4.04149 R3 2.03266 -0.00128 0.00000 -0.00373 -0.00373 2.02893 R4 2.03002 0.00071 0.00000 0.00072 0.00072 2.03074 R5 2.62493 -0.00504 0.00000 -0.01459 -0.01450 2.61042 R6 2.03079 0.00199 0.00000 0.00428 0.00428 2.03507 R7 3.97643 0.00171 0.00000 0.06456 0.06452 4.04096 R8 2.03376 -0.00113 0.00000 -0.00406 -0.00406 2.02970 R9 2.02681 0.00175 0.00000 0.00366 0.00366 2.03047 R10 2.61469 -0.00290 0.00000 -0.00720 -0.00734 2.60735 R11 2.02866 0.00177 0.00000 0.00282 0.00282 2.03148 R12 2.03204 -0.00106 0.00000 -0.00317 -0.00317 2.02887 R13 2.63023 -0.00833 0.00000 -0.01911 -0.01887 2.61135 R14 2.03018 0.00201 0.00000 0.00465 0.00465 2.03483 R15 2.02942 0.00047 0.00000 0.00064 0.00064 2.03005 R16 2.03215 -0.00086 0.00000 -0.00282 -0.00282 2.02933 A1 1.80242 0.00234 0.00000 0.00081 -0.00037 1.80206 A2 2.09417 -0.00098 0.00000 -0.00226 -0.00198 2.09220 A3 2.06643 -0.00010 0.00000 0.00356 0.00345 2.06988 A4 1.76443 -0.00085 0.00000 -0.00806 -0.00763 1.75680 A5 1.61754 -0.00081 0.00000 -0.01477 -0.01435 1.60319 A6 1.99261 0.00069 0.00000 0.01051 0.01029 2.00290 A7 2.15106 -0.00645 0.00000 -0.02732 -0.02797 2.12308 A8 2.03372 0.00269 0.00000 0.01482 0.01492 2.04865 A9 2.02881 0.00345 0.00000 0.02134 0.02161 2.05042 A10 1.81867 0.00139 0.00000 -0.00668 -0.00769 1.81098 A11 2.06595 -0.00097 0.00000 0.01180 0.01166 2.07761 A12 2.08798 0.00046 0.00000 -0.00372 -0.00392 2.08406 A13 1.77758 0.00016 0.00000 -0.00498 -0.00426 1.77331 A14 1.61465 -0.00208 0.00000 -0.03030 -0.03039 1.58426 A15 1.98562 0.00081 0.00000 0.01485 0.01448 2.00010 A16 1.79883 0.00225 0.00000 0.00379 0.00262 1.80145 A17 1.64200 -0.00217 0.00000 -0.04055 -0.03999 1.60202 A18 1.75911 -0.00094 0.00000 -0.00421 -0.00379 1.75531 A19 2.05296 0.00074 0.00000 0.01662 0.01630 2.06926 A20 2.10295 -0.00112 0.00000 -0.00803 -0.00780 2.09516 A21 1.98905 0.00080 0.00000 0.01352 0.01301 2.00206 A22 2.13655 -0.00644 0.00000 -0.01782 -0.01837 2.11818 A23 2.03302 0.00417 0.00000 0.01983 0.01991 2.05293 A24 2.04605 0.00195 0.00000 0.00513 0.00537 2.05142 A25 1.81899 0.00144 0.00000 -0.00811 -0.00869 1.81030 A26 1.59516 -0.00090 0.00000 -0.00697 -0.00706 1.58810 A27 1.78057 0.00022 0.00000 -0.00981 -0.00931 1.77126 A28 2.07526 0.00011 0.00000 0.00257 0.00264 2.07791 A29 2.08030 -0.00111 0.00000 0.00117 0.00100 2.08130 A30 1.99181 0.00060 0.00000 0.01021 0.01007 2.00188 D1 1.15168 -0.00001 0.00000 0.00587 0.00570 1.15738 D2 -1.58232 -0.00011 0.00000 -0.02440 -0.02429 -1.60661 D3 3.09542 0.00012 0.00000 -0.00471 -0.00501 3.09041 D4 0.36143 0.00002 0.00000 -0.03498 -0.03501 0.32642 D5 -0.60224 -0.00041 0.00000 0.02171 0.02179 -0.58045 D6 2.94695 -0.00050 0.00000 -0.00857 -0.00820 2.93875 D7 -0.12722 0.00024 0.00000 0.05486 0.05505 -0.07216 D8 -2.22733 0.00014 0.00000 0.05575 0.05589 -2.17144 D9 2.04813 -0.00028 0.00000 0.04819 0.04835 2.09648 D10 -2.30397 0.00074 0.00000 0.06043 0.06057 -2.24341 D11 1.87910 0.00064 0.00000 0.06132 0.06140 1.94050 D12 -0.12862 0.00022 0.00000 0.05376 0.05386 -0.07476 D13 1.96742 0.00034 0.00000 0.05431 0.05435 2.02177 D14 -0.13270 0.00024 0.00000 0.05520 0.05519 -0.07751 D15 -2.14042 -0.00018 0.00000 0.04764 0.04765 -2.09277 D16 -1.02016 -0.00014 0.00000 -0.06650 -0.06594 -1.08610 D17 -2.97790 -0.00082 0.00000 -0.06157 -0.06105 -3.03895 D18 0.74790 -0.00162 0.00000 -0.10874 -0.10863 0.63927 D19 1.71489 -0.00021 0.00000 -0.03766 -0.03736 1.67753 D20 -0.24285 -0.00088 0.00000 -0.03272 -0.03247 -0.27532 D21 -2.80024 -0.00168 0.00000 -0.07989 -0.08005 -2.88029 D22 -0.15116 0.00030 0.00000 0.07080 0.07112 -0.08003 D23 1.93607 0.00089 0.00000 0.07658 0.07674 2.01281 D24 -2.33392 0.00103 0.00000 0.07990 0.08024 -2.25367 D25 2.00669 -0.00013 0.00000 0.07893 0.07901 2.08570 D26 -2.18927 0.00046 0.00000 0.08470 0.08462 -2.10465 D27 -0.17607 0.00060 0.00000 0.08802 0.08812 -0.08794 D28 -2.27070 0.00020 0.00000 0.08590 0.08599 -2.18471 D29 -0.18348 0.00079 0.00000 0.09167 0.09161 -0.09187 D30 1.82972 0.00093 0.00000 0.09499 0.09511 1.92483 D31 1.17536 -0.00031 0.00000 -0.01021 -0.01027 1.16508 D32 -1.56845 0.00001 0.00000 -0.03196 -0.03188 -1.60033 D33 -0.60077 0.00068 0.00000 0.02970 0.02998 -0.57079 D34 2.93861 0.00100 0.00000 0.00795 0.00837 2.94698 D35 3.11406 -0.00040 0.00000 -0.01658 -0.01683 3.09723 D36 0.37025 -0.00007 0.00000 -0.03833 -0.03844 0.33182 D37 -1.04468 0.00007 0.00000 -0.04951 -0.04890 -1.09357 D38 0.69556 -0.00009 0.00000 -0.06184 -0.06166 0.63390 D39 -3.01357 -0.00066 0.00000 -0.03203 -0.03161 -3.04519 D40 1.69635 0.00020 0.00000 -0.02452 -0.02420 1.67215 D41 -2.84660 0.00004 0.00000 -0.03685 -0.03696 -2.88356 D42 -0.27255 -0.00053 0.00000 -0.00704 -0.00691 -0.27946 Item Value Threshold Converged? Maximum Force 0.008326 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.158753 0.001800 NO RMS Displacement 0.047373 0.001200 NO Predicted change in Energy=-1.411492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709589 -2.566001 0.262906 2 6 0 -1.434466 -1.438398 -0.065487 3 6 0 -0.841891 -0.346164 -0.668879 4 6 0 0.593471 0.314425 0.771968 5 6 0 0.360153 -0.512405 1.851608 6 6 0 0.617830 -1.868538 1.787828 7 1 0 -1.188713 -3.379797 0.773717 8 1 0 -2.360322 -1.274519 0.459560 9 1 0 -0.336051 -0.172585 2.599460 10 1 0 1.469163 -2.212159 1.229988 11 1 0 0.340958 -2.494722 2.615140 12 1 0 0.110938 -2.852161 -0.369279 13 1 0 -1.422409 0.544838 -0.819688 14 1 0 -0.064230 -0.501341 -1.393910 15 1 0 1.411083 0.081976 0.113844 16 1 0 0.347511 1.357837 0.830959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380136 0.000000 3 C 2.411100 1.381377 0.000000 4 C 3.202181 2.808246 2.138382 0.000000 5 C 2.808127 2.784488 2.797391 1.379749 0.000000 6 C 2.138664 2.798520 3.237872 2.407882 1.381868 7 H 1.073662 2.129245 3.377024 4.101641 3.432604 8 H 2.105117 1.076912 2.107333 3.368566 3.149540 9 H 3.365629 3.148133 3.311804 2.107349 1.076783 10 H 2.409858 3.272312 3.525422 2.712977 2.122611 11 H 2.577156 3.384333 4.098806 3.369326 2.124366 12 H 1.074620 2.116433 2.697715 3.400375 3.235568 13 H 3.370080 2.121836 1.074071 2.578804 3.380993 14 H 2.724766 2.126107 1.074480 2.406049 3.273165 15 H 3.395770 3.231230 2.423190 1.075012 2.116026 16 H 4.103248 3.434819 2.562773 1.073631 2.130655 6 7 8 9 10 6 C 0.000000 7 H 2.564356 0.000000 8 H 3.314595 2.429723 0.000000 9 H 2.108291 3.787687 3.145013 0.000000 10 H 1.074258 2.938685 4.017174 3.048625 0.000000 11 H 1.073876 2.552271 3.665014 2.418865 1.808684 12 H 2.424369 1.809400 3.046810 4.024095 2.193635 13 H 4.097084 4.242205 2.413755 3.658612 4.490367 14 H 3.529574 3.774728 3.050442 4.016089 3.487554 15 H 2.689978 4.379297 4.022822 3.048864 2.551902 16 H 3.376117 4.980806 3.794680 2.436605 3.763269 11 12 13 14 15 11 H 0.000000 12 H 3.014536 0.000000 13 H 4.913902 3.754147 0.000000 14 H 4.495579 2.570391 1.808002 0.000000 15 H 3.747136 3.245450 3.019007 2.188636 0.000000 16 H 4.245652 4.384133 2.553080 2.928501 1.809216 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 -1.026294 1.229520 0.213521 2 6 0 -1.391949 0.054503 -0.411304 3 6 0 -1.109585 -1.179094 0.142512 4 6 0 1.027057 -1.227656 0.213774 5 6 0 1.390390 -0.054790 -0.415579 6 6 0 1.110584 1.177739 0.143116 7 1 0 -1.217941 2.171549 -0.264603 8 1 0 -1.572928 0.093265 -1.472192 9 1 0 1.566637 -0.091704 -1.477198 10 1 0 1.167099 1.291986 1.209786 11 1 0 1.327773 2.068653 -0.415732 12 1 0 -1.024950 1.262046 1.287649 13 1 0 -1.327117 -2.066313 -0.422423 14 1 0 -1.162446 -1.303443 1.208462 15 1 0 1.024186 -1.254697 1.288442 16 1 0 1.218471 -2.172676 -0.258435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448392 3.7564889 2.3834480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9214989630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602576278 A.U. after 13 cycles Convg = 0.2853D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250850 -0.000866770 -0.000027485 2 6 -0.000150226 0.000222862 0.000883877 3 6 -0.000062073 0.001265845 -0.000763501 4 6 0.000340100 0.001076746 -0.000497308 5 6 -0.000537254 -0.000540492 -0.000027284 6 6 -0.000107691 -0.000896848 0.000233861 7 1 -0.000085966 -0.000040731 0.000197295 8 1 0.000355532 0.000041220 -0.000180338 9 1 0.000316797 0.000092902 -0.000307144 10 1 -0.000225196 0.000151870 -0.000139335 11 1 0.000452675 -0.000428183 0.000071822 12 1 -0.000112866 -0.000304301 0.000209805 13 1 0.000312483 0.000259983 -0.000618875 14 1 -0.000202210 -0.000573575 0.000480482 15 1 -0.000183750 0.000450622 0.000354543 16 1 -0.000361204 0.000088850 0.000129585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265845 RMS 0.000445969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001168684 RMS 0.000339751 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07430 0.00064 0.01344 0.01606 0.01997 Eigenvalues --- 0.02395 0.03330 0.04097 0.05256 0.05743 Eigenvalues --- 0.06292 0.06430 0.06592 0.06790 0.07452 Eigenvalues --- 0.07852 0.08285 0.08578 0.08651 0.08771 Eigenvalues --- 0.09719 0.10193 0.14945 0.14985 0.15822 Eigenvalues --- 0.16002 0.19230 0.26828 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34443 0.34528 Eigenvalues --- 0.34541 0.34599 0.36017 0.38659 0.40457 Eigenvalues --- 0.41169 0.484221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.59185 -0.50670 -0.15267 -0.15225 0.14450 R10 D18 D21 D34 D33 1 0.14360 0.12370 0.12289 -0.12285 -0.12125 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05189 -0.15267 -0.00009 -0.07430 2 R2 -0.62687 0.59185 0.00124 0.00064 3 R3 0.00512 -0.00302 -0.00020 0.01344 4 R4 0.00405 -0.00818 0.00014 0.01606 5 R5 -0.04508 0.14450 0.00001 0.01997 6 R6 0.00105 -0.00125 -0.00003 0.02395 7 R7 0.55426 -0.50670 0.00005 0.03330 8 R8 -0.00240 0.00172 -0.00003 0.04097 9 R9 -0.00143 0.00332 -0.00010 0.05256 10 R10 -0.04641 0.14360 -0.00017 0.05743 11 R11 -0.00147 0.00265 -0.00003 0.06292 12 R12 -0.00236 0.00188 -0.00002 0.06430 13 R13 0.05029 -0.15225 -0.00008 0.06592 14 R14 0.00106 -0.00154 -0.00015 0.06790 15 R15 0.00408 -0.00829 -0.00005 0.07452 16 R16 0.00510 -0.00286 -0.00008 0.07852 17 A1 0.09975 -0.09389 -0.00002 0.08285 18 A2 -0.03385 0.04148 -0.00024 0.08578 19 A3 -0.01767 0.05021 -0.00022 0.08651 20 A4 0.01913 0.00186 -0.00025 0.08771 21 A5 0.02259 -0.11918 -0.00037 0.09719 22 A6 -0.02193 0.01490 0.00018 0.10193 23 A7 0.01076 0.02378 -0.00001 0.14945 24 A8 -0.00888 0.00051 0.00017 0.14985 25 A9 0.00292 -0.02445 -0.00053 0.15822 26 A10 -0.14212 0.09645 0.00037 0.16002 27 A11 0.04507 -0.04086 -0.00022 0.19230 28 A12 0.01378 -0.04032 0.00125 0.26828 29 A13 -0.02908 0.00069 0.00004 0.34435 30 A14 0.02264 0.08936 -0.00006 0.34436 31 A15 0.02066 -0.01500 -0.00008 0.34436 32 A16 -0.11634 0.09500 -0.00006 0.34440 33 A17 0.01390 0.09175 -0.00002 0.34441 34 A18 -0.03627 0.00084 0.00002 0.34443 35 A19 0.01092 -0.03717 -0.00057 0.34528 36 A20 0.04251 -0.04278 -0.00023 0.34541 37 A21 0.01895 -0.01441 -0.00005 0.34599 38 A22 -0.00395 0.03084 -0.00105 0.36017 39 A23 0.00999 -0.02944 -0.00016 0.38659 40 A24 -0.00183 -0.00065 0.00004 0.40457 41 A25 0.08937 -0.09261 -0.00024 0.41169 42 A26 0.01843 -0.11819 0.00212 0.48422 43 A27 0.03273 0.00010 0.000001000.00000 44 A28 -0.01783 0.05209 0.000001000.00000 45 A29 -0.03540 0.04051 0.000001000.00000 46 A30 -0.02066 0.01574 0.000001000.00000 47 D1 0.09510 -0.06697 0.000001000.00000 48 D2 0.08041 -0.06101 0.000001000.00000 49 D3 0.17321 -0.11124 0.000001000.00000 50 D4 0.15851 -0.10528 0.000001000.00000 51 D5 0.01505 0.11340 0.000001000.00000 52 D6 0.00035 0.11936 0.000001000.00000 53 D7 0.00288 0.00318 0.000001000.00000 54 D8 0.00153 -0.00143 0.000001000.00000 55 D9 0.01465 0.00997 0.000001000.00000 56 D10 -0.00669 -0.00661 0.000001000.00000 57 D11 -0.00804 -0.01121 0.000001000.00000 58 D12 0.00508 0.00019 0.000001000.00000 59 D13 0.00831 0.00461 0.000001000.00000 60 D14 0.00696 0.00000 0.000001000.00000 61 D15 0.02009 0.01140 0.000001000.00000 62 D16 0.02066 -0.02834 0.000001000.00000 63 D17 0.13389 -0.07649 0.000001000.00000 64 D18 -0.03413 0.12370 0.000001000.00000 65 D19 0.03294 -0.02915 0.000001000.00000 66 D20 0.14617 -0.07730 0.000001000.00000 67 D21 -0.02185 0.12289 0.000001000.00000 68 D22 0.00794 -0.00504 0.000001000.00000 69 D23 0.00342 -0.00098 0.000001000.00000 70 D24 0.02142 0.00471 0.000001000.00000 71 D25 -0.01348 -0.01018 0.000001000.00000 72 D26 -0.01801 -0.00612 0.000001000.00000 73 D27 0.00000 -0.00044 0.000001000.00000 74 D28 0.00976 -0.00464 0.000001000.00000 75 D29 0.00524 -0.00058 0.000001000.00000 76 D30 0.02324 0.00511 0.000001000.00000 77 D31 -0.02261 0.03140 0.000001000.00000 78 D32 -0.03488 0.02981 0.000001000.00000 79 D33 0.02608 -0.12125 0.000001000.00000 80 D34 0.01381 -0.12285 0.000001000.00000 81 D35 -0.13014 0.07953 0.000001000.00000 82 D36 -0.14241 0.07793 0.000001000.00000 83 D37 -0.08739 0.06441 0.000001000.00000 84 D38 -0.01767 -0.11469 0.000001000.00000 85 D39 -0.17354 0.10947 0.000001000.00000 86 D40 -0.07269 0.06006 0.000001000.00000 87 D41 -0.00297 -0.11904 0.000001000.00000 88 D42 -0.15884 0.10512 0.000001000.00000 RFO step: Lambda0=1.087263237D-07 Lambda=-9.78136647D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09745710 RMS(Int)= 0.00381625 Iteration 2 RMS(Cart)= 0.00499853 RMS(Int)= 0.00115272 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00115271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60808 0.00103 0.00000 0.00852 0.00881 2.61689 R2 4.04149 -0.00031 0.00000 -0.00531 -0.00513 4.03636 R3 2.02893 0.00016 0.00000 0.00182 0.00182 2.03075 R4 2.03074 -0.00013 0.00000 -0.00220 -0.00220 2.02854 R5 2.61042 0.00117 0.00000 0.00557 0.00527 2.61569 R6 2.03507 -0.00039 0.00000 -0.00423 -0.00423 2.03083 R7 4.04096 -0.00002 0.00000 0.00113 0.00100 4.04195 R8 2.02970 0.00013 0.00000 0.00020 0.00020 2.02990 R9 2.03047 -0.00039 0.00000 -0.00309 -0.00309 2.02739 R10 2.60735 0.00095 0.00000 0.01034 0.01053 2.61788 R11 2.03148 -0.00045 0.00000 -0.00554 -0.00554 2.02594 R12 2.02887 0.00018 0.00000 0.00217 0.00217 2.03103 R13 2.61135 0.00109 0.00000 0.00363 0.00338 2.61473 R14 2.03483 -0.00039 0.00000 -0.00378 -0.00378 2.03105 R15 2.03005 -0.00015 0.00000 -0.00101 -0.00101 2.02904 R16 2.02933 0.00019 0.00000 0.00119 0.00119 2.03052 A1 1.80206 -0.00022 0.00000 0.00484 0.00160 1.80365 A2 2.09220 0.00015 0.00000 -0.00516 -0.00489 2.08731 A3 2.06988 0.00002 0.00000 0.00871 0.00913 2.07901 A4 1.75680 -0.00003 0.00000 0.01344 0.01546 1.77225 A5 1.60319 0.00012 0.00000 -0.01417 -0.01378 1.58941 A6 2.00290 -0.00011 0.00000 -0.00595 -0.00611 1.99680 A7 2.12308 0.00083 0.00000 0.00799 0.00578 2.12886 A8 2.04865 -0.00025 0.00000 0.00213 0.00314 2.05179 A9 2.05042 -0.00049 0.00000 -0.00545 -0.00473 2.04569 A10 1.81098 -0.00041 0.00000 -0.01389 -0.01837 1.79261 A11 2.07761 0.00028 0.00000 0.02485 0.02576 2.10337 A12 2.08406 -0.00021 0.00000 -0.02463 -0.02451 2.05955 A13 1.77331 0.00008 0.00000 -0.01840 -0.01626 1.75706 A14 1.58426 0.00027 0.00000 0.02778 0.02909 1.61335 A15 2.00010 -0.00005 0.00000 0.00148 0.00129 2.00139 A16 1.80145 -0.00023 0.00000 0.00649 0.00250 1.80394 A17 1.60202 0.00021 0.00000 -0.00543 -0.00475 1.59727 A18 1.75531 0.00001 0.00000 0.01498 0.01725 1.77256 A19 2.06926 -0.00020 0.00000 0.00678 0.00733 2.07659 A20 2.09516 0.00022 0.00000 -0.01195 -0.01165 2.08351 A21 2.00206 -0.00002 0.00000 -0.00278 -0.00307 1.99899 A22 2.11818 0.00089 0.00000 0.02058 0.01857 2.13675 A23 2.05293 -0.00054 0.00000 -0.01270 -0.01183 2.04111 A24 2.05142 -0.00028 0.00000 -0.00484 -0.00414 2.04728 A25 1.81030 -0.00031 0.00000 -0.01071 -0.01454 1.79576 A26 1.58810 0.00007 0.00000 0.01236 0.01337 1.60147 A27 1.77126 0.00011 0.00000 -0.01138 -0.00951 1.76175 A28 2.07791 0.00004 0.00000 -0.00585 -0.00578 2.07212 A29 2.08130 0.00016 0.00000 0.01512 0.01590 2.09719 A30 2.00188 -0.00014 0.00000 -0.00464 -0.00490 1.99698 D1 1.15738 0.00013 0.00000 -0.05067 -0.05238 1.10499 D2 -1.60661 -0.00001 0.00000 -0.06330 -0.06406 -1.67067 D3 3.09041 0.00001 0.00000 -0.03295 -0.03433 3.05608 D4 0.32642 -0.00013 0.00000 -0.04557 -0.04601 0.28041 D5 -0.58045 0.00011 0.00000 -0.03962 -0.03996 -0.62041 D6 2.93875 -0.00003 0.00000 -0.05225 -0.05164 2.88711 D7 -0.07216 0.00017 0.00000 0.14203 0.14167 0.06950 D8 -2.17144 0.00016 0.00000 0.14625 0.14624 -2.02520 D9 2.09648 0.00027 0.00000 0.14945 0.14933 2.24581 D10 -2.24341 0.00010 0.00000 0.14024 0.13991 -2.10349 D11 1.94050 0.00009 0.00000 0.14446 0.14449 2.08499 D12 -0.07476 0.00020 0.00000 0.14766 0.14758 0.07282 D13 2.02177 0.00019 0.00000 0.14782 0.14746 2.16923 D14 -0.07751 0.00017 0.00000 0.15204 0.15204 0.07453 D15 -2.09277 0.00029 0.00000 0.15524 0.15513 -1.93764 D16 -1.08610 -0.00025 0.00000 -0.09114 -0.09033 -1.17643 D17 -3.03895 -0.00020 0.00000 -0.07068 -0.06935 -3.10830 D18 0.63927 -0.00025 0.00000 -0.07463 -0.07476 0.56451 D19 1.67753 -0.00006 0.00000 -0.07693 -0.07708 1.60044 D20 -0.27532 -0.00002 0.00000 -0.05647 -0.05610 -0.33142 D21 -2.88029 -0.00006 0.00000 -0.06043 -0.06151 -2.94180 D22 -0.08003 0.00028 0.00000 0.16324 0.16267 0.08263 D23 2.01281 0.00010 0.00000 0.16985 0.16935 2.18216 D24 -2.25367 0.00012 0.00000 0.16766 0.16726 -2.08641 D25 2.08570 0.00046 0.00000 0.17707 0.17688 2.26257 D26 -2.10465 0.00028 0.00000 0.18367 0.18356 -1.92108 D27 -0.08794 0.00030 0.00000 0.18148 0.18147 0.09353 D28 -2.18471 0.00048 0.00000 0.18301 0.18290 -2.00181 D29 -0.09187 0.00030 0.00000 0.18962 0.18959 0.09772 D30 1.92483 0.00032 0.00000 0.18743 0.18750 2.11233 D31 1.16508 0.00000 0.00000 -0.07281 -0.07441 1.09067 D32 -1.60033 -0.00016 0.00000 -0.08053 -0.08111 -1.68143 D33 -0.57079 -0.00004 0.00000 -0.07244 -0.07268 -0.64347 D34 2.94698 -0.00021 0.00000 -0.08016 -0.07938 2.86761 D35 3.09723 -0.00004 0.00000 -0.05516 -0.05671 3.04052 D36 0.33182 -0.00021 0.00000 -0.06288 -0.06340 0.26841 D37 -1.09357 -0.00018 0.00000 -0.07067 -0.06966 -1.16323 D38 0.63390 -0.00027 0.00000 -0.06433 -0.06435 0.56955 D39 -3.04519 -0.00018 0.00000 -0.05635 -0.05514 -3.10032 D40 1.67215 -0.00007 0.00000 -0.06459 -0.06450 1.60764 D41 -2.88356 -0.00016 0.00000 -0.05825 -0.05919 -2.94275 D42 -0.27946 -0.00007 0.00000 -0.05027 -0.04998 -0.32945 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.301992 0.001800 NO RMS Displacement 0.097649 0.001200 NO Predicted change in Energy=-7.823686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766526 -2.571762 0.309124 2 6 0 -1.430578 -1.415148 -0.063639 3 6 0 -0.783450 -0.372280 -0.703609 4 6 0 0.540084 0.359241 0.809026 5 6 0 0.360622 -0.535477 1.851328 6 6 0 0.665076 -1.880244 1.735515 7 1 0 -1.286614 -3.323806 0.873708 8 1 0 -2.351961 -1.186515 0.440046 9 1 0 -0.330814 -0.251309 2.623551 10 1 0 1.483567 -2.171542 1.104564 11 1 0 0.475984 -2.549089 2.554937 12 1 0 0.015060 -2.951557 -0.321104 13 1 0 -1.314567 0.526922 -0.955029 14 1 0 0.028467 -0.611948 -1.362662 15 1 0 1.388213 0.241783 0.163861 16 1 0 0.200874 1.373017 0.920117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384801 0.000000 3 C 2.421495 1.384165 0.000000 4 C 3.247755 2.791686 2.138909 0.000000 5 C 2.792008 2.765740 2.804147 1.385324 0.000000 6 C 2.135948 2.800899 3.212711 2.426788 1.383656 7 H 1.074624 2.131272 3.384171 4.111672 3.382884 8 H 2.109420 1.074671 2.105031 3.299915 3.126288 9 H 3.306194 3.128098 3.359987 2.103268 1.074785 10 H 2.419880 3.229407 3.412653 2.717051 2.120229 11 H 2.566713 3.431871 4.116162 3.392742 2.136120 12 H 1.073457 2.125255 2.727013 3.537546 3.267464 13 H 3.391205 2.140016 1.074179 2.565100 3.436654 14 H 2.695877 2.112203 1.072847 2.433349 3.232013 15 H 3.546835 3.277615 2.417788 1.072080 2.123116 16 H 4.107367 3.376875 2.579039 1.074777 2.129560 6 7 8 9 10 6 C 0.000000 7 H 2.575981 0.000000 8 H 3.355893 2.427146 0.000000 9 H 2.105668 3.662751 3.118869 0.000000 10 H 1.073723 3.009138 4.015363 3.047392 0.000000 11 H 1.074506 2.556065 3.785055 2.436273 1.805920 12 H 2.408302 1.805686 3.049182 4.010233 2.190312 13 H 4.117336 4.263000 2.440960 3.792051 4.399225 14 H 3.407718 3.752994 3.040776 4.018586 3.261419 15 H 2.737886 4.513536 4.013131 3.041097 2.591940 16 H 3.385863 4.926959 3.646731 2.413051 3.774020 11 12 13 14 15 11 H 0.000000 12 H 2.940415 0.000000 13 H 4.998777 3.777510 0.000000 14 H 4.393218 2.561014 1.807465 0.000000 15 H 3.786605 3.509725 2.939088 2.215409 0.000000 16 H 4.258079 4.503011 2.555115 3.029999 1.805931 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 -1.114356 1.179808 0.141382 2 6 0 -1.379940 -0.059703 -0.416068 3 6 0 -1.022755 -1.238841 0.214776 4 6 0 1.114186 -1.182715 0.142225 5 6 0 1.383216 0.059577 -0.408642 6 6 0 1.019520 1.241203 0.212637 7 1 0 -1.336620 2.071128 -0.416258 8 1 0 -1.550696 -0.101802 -1.476252 9 1 0 1.561991 0.094292 -1.467886 10 1 0 1.015532 1.280051 1.285649 11 1 0 1.212483 2.184031 -0.265279 12 1 0 -1.173296 1.296866 1.206808 13 1 0 -1.212839 -2.186946 -0.253012 14 1 0 -1.031497 -1.258949 1.287399 15 1 0 1.181899 -1.305291 1.205121 16 1 0 1.333825 -2.069353 -0.424147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5043002 3.7779927 2.3793084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7012250565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602407438 A.U. after 14 cycles Convg = 0.3657D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000960580 0.002877041 -0.000626260 2 6 0.000319247 -0.000353629 -0.003031518 3 6 -0.000666136 -0.004048412 0.002388858 4 6 -0.000483763 -0.003259445 0.002053076 5 6 0.002005316 0.000679245 0.000175297 6 6 -0.000049778 0.003640048 -0.000503056 7 1 -0.000240696 0.000673435 -0.000268300 8 1 -0.001012609 -0.000094072 0.000941882 9 1 -0.001125375 -0.000364348 0.001039687 10 1 0.000690497 0.000089024 -0.000264307 11 1 -0.000898189 0.001045757 -0.000103807 12 1 0.000468947 0.000391206 -0.000577431 13 1 -0.000641862 -0.000667121 0.001149111 14 1 0.001503114 0.000737836 -0.000917331 15 1 0.000737382 -0.000763434 -0.001838180 16 1 0.000354485 -0.000583133 0.000382277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048412 RMS 0.001397457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004271172 RMS 0.001152076 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 0.00293 0.01363 0.01593 0.01988 Eigenvalues --- 0.02388 0.03338 0.04062 0.05269 0.05753 Eigenvalues --- 0.06286 0.06436 0.06593 0.06835 0.07469 Eigenvalues --- 0.07854 0.08244 0.08535 0.08678 0.08731 Eigenvalues --- 0.09713 0.10188 0.14992 0.15060 0.15767 Eigenvalues --- 0.15967 0.19292 0.26939 0.34435 0.34436 Eigenvalues --- 0.34436 0.34440 0.34442 0.34443 0.34537 Eigenvalues --- 0.34550 0.34599 0.36073 0.38593 0.40512 Eigenvalues --- 0.41142 0.486411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59226 -0.50700 -0.15541 -0.15389 0.14295 R10 D18 D21 D34 D33 1 0.14131 0.12432 0.12266 -0.12258 -0.12214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05271 -0.15389 0.00031 -0.07462 2 R2 -0.62574 0.59226 -0.00110 0.00293 3 R3 0.00510 -0.00330 0.00042 0.01363 4 R4 0.00419 -0.00779 -0.00005 0.01593 5 R5 -0.04445 0.14295 0.00001 0.01988 6 R6 0.00125 -0.00050 0.00013 0.02388 7 R7 0.55565 -0.50700 0.00044 0.03338 8 R8 -0.00235 0.00137 -0.00015 0.04062 9 R9 -0.00126 0.00439 0.00021 0.05269 10 R10 -0.04752 0.14131 0.00045 0.05753 11 R11 -0.00121 0.00386 0.00005 0.06286 12 R12 -0.00239 0.00150 0.00001 0.06436 13 R13 0.04924 -0.15541 0.00041 0.06593 14 R14 0.00124 -0.00069 0.00072 0.06835 15 R15 0.00417 -0.00782 0.00041 0.07469 16 R16 0.00511 -0.00318 0.00013 0.07854 17 A1 0.09885 -0.09068 0.00014 0.08244 18 A2 -0.03213 0.03840 -0.00069 0.08535 19 A3 -0.02002 0.05224 0.00007 0.08678 20 A4 0.01821 0.00163 0.00130 0.08731 21 A5 0.02375 -0.11947 0.00135 0.09713 22 A6 -0.02173 0.01575 -0.00085 0.10188 23 A7 0.00129 0.02694 0.00028 0.14992 24 A8 -0.00442 -0.00157 -0.00066 0.15060 25 A9 0.00768 -0.02563 0.00165 0.15767 26 A10 -0.14233 0.09954 0.00195 0.15967 27 A11 0.04503 -0.04373 0.00056 0.19292 28 A12 0.01287 -0.03718 -0.00433 0.26939 29 A13 -0.02800 -0.00084 0.00014 0.34435 30 A14 0.02195 0.08953 0.00009 0.34436 31 A15 0.02086 -0.01452 0.00031 0.34436 32 A16 -0.11638 0.09510 0.00021 0.34440 33 A17 0.01378 0.09016 0.00009 0.34442 34 A18 -0.03680 0.00199 -0.00007 0.34443 35 A19 0.01365 -0.03871 -0.00067 0.34537 36 A20 0.04175 -0.04316 0.00230 0.34550 37 A21 0.01946 -0.01539 0.00019 0.34599 38 A22 0.00458 0.02188 0.00371 0.36073 39 A23 0.00600 -0.02462 0.00042 0.38593 40 A24 -0.00635 0.00287 -0.00068 0.40512 41 A25 0.08845 -0.09287 0.00087 0.41142 42 A26 0.01803 -0.11821 -0.00787 0.48641 43 A27 0.03374 0.00104 0.000001000.00000 44 A28 -0.01476 0.04859 0.000001000.00000 45 A29 -0.03717 0.04142 0.000001000.00000 46 A30 -0.02025 0.01545 0.000001000.00000 47 D1 0.09927 -0.06868 0.000001000.00000 48 D2 0.08361 -0.06228 0.000001000.00000 49 D3 0.17631 -0.11218 0.000001000.00000 50 D4 0.16066 -0.10579 0.000001000.00000 51 D5 0.01816 0.11094 0.000001000.00000 52 D6 0.00250 0.11734 0.000001000.00000 53 D7 0.00379 -0.00360 0.000001000.00000 54 D8 -0.00078 -0.00520 0.000001000.00000 55 D9 0.01166 0.00580 0.000001000.00000 56 D10 -0.00905 -0.00954 0.000001000.00000 57 D11 -0.01362 -0.01114 0.000001000.00000 58 D12 -0.00119 -0.00014 0.000001000.00000 59 D13 0.00558 0.00210 0.000001000.00000 60 D14 0.00101 0.00050 0.000001000.00000 61 D15 0.01345 0.01150 0.000001000.00000 62 D16 0.01965 -0.02672 0.000001000.00000 63 D17 0.13556 -0.07659 0.000001000.00000 64 D18 -0.03271 0.12432 0.000001000.00000 65 D19 0.03287 -0.02838 0.000001000.00000 66 D20 0.14877 -0.07825 0.000001000.00000 67 D21 -0.01949 0.12266 0.000001000.00000 68 D22 -0.00563 0.00363 0.000001000.00000 69 D23 -0.00712 0.00561 0.000001000.00000 70 D24 0.01153 0.01160 0.000001000.00000 71 D25 -0.02276 -0.00609 0.000001000.00000 72 D26 -0.02425 -0.00411 0.000001000.00000 73 D27 -0.00560 0.00188 0.000001000.00000 74 D28 -0.00016 -0.00057 0.000001000.00000 75 D29 -0.00165 0.00142 0.000001000.00000 76 D30 0.01701 0.00740 0.000001000.00000 77 D31 -0.02050 0.02944 0.000001000.00000 78 D32 -0.03210 0.02900 0.000001000.00000 79 D33 0.02844 -0.12214 0.000001000.00000 80 D34 0.01684 -0.12258 0.000001000.00000 81 D35 -0.12777 0.07782 0.000001000.00000 82 D36 -0.13937 0.07738 0.000001000.00000 83 D37 -0.08413 0.06451 0.000001000.00000 84 D38 -0.01509 -0.11497 0.000001000.00000 85 D39 -0.17164 0.10977 0.000001000.00000 86 D40 -0.07002 0.05951 0.000001000.00000 87 D41 -0.00098 -0.11997 0.000001000.00000 88 D42 -0.15754 0.10477 0.000001000.00000 RFO step: Lambda0=1.296435975D-06 Lambda=-7.21620754D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939222 RMS(Int)= 0.00063578 Iteration 2 RMS(Cart)= 0.00083148 RMS(Int)= 0.00018734 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61689 -0.00383 0.00000 -0.00653 -0.00646 2.61044 R2 4.03636 0.00124 0.00000 0.00513 0.00516 4.04152 R3 2.03075 -0.00050 0.00000 -0.00117 -0.00117 2.02958 R4 2.02854 0.00054 0.00000 0.00162 0.00162 2.03016 R5 2.61569 -0.00396 0.00000 -0.00585 -0.00592 2.60977 R6 2.03083 0.00129 0.00000 0.00319 0.00319 2.03403 R7 4.04195 0.00035 0.00000 0.00076 0.00073 4.04268 R8 2.02990 -0.00051 0.00000 -0.00069 -0.00069 2.02921 R9 2.02739 0.00154 0.00000 0.00317 0.00317 2.03055 R10 2.61788 -0.00332 0.00000 -0.00745 -0.00740 2.61048 R11 2.02594 0.00177 0.00000 0.00448 0.00448 2.03042 R12 2.03103 -0.00062 0.00000 -0.00163 -0.00163 2.02940 R13 2.61473 -0.00427 0.00000 -0.00520 -0.00526 2.60947 R14 2.03105 0.00137 0.00000 0.00317 0.00317 2.03422 R15 2.02904 0.00066 0.00000 0.00134 0.00134 2.03038 R16 2.03052 -0.00057 0.00000 -0.00104 -0.00104 2.02948 A1 1.80365 0.00080 0.00000 0.00308 0.00264 1.80629 A2 2.08731 -0.00054 0.00000 -0.00066 -0.00063 2.08668 A3 2.07901 -0.00012 0.00000 -0.00403 -0.00396 2.07504 A4 1.77225 0.00007 0.00000 -0.00662 -0.00630 1.76596 A5 1.58941 -0.00046 0.00000 0.00437 0.00438 1.59379 A6 1.99680 0.00045 0.00000 0.00437 0.00435 2.00115 A7 2.12886 -0.00294 0.00000 -0.00641 -0.00678 2.12208 A8 2.05179 0.00084 0.00000 -0.00127 -0.00108 2.05070 A9 2.04569 0.00182 0.00000 0.00506 0.00516 2.05085 A10 1.79261 0.00133 0.00000 0.01193 0.01117 1.80378 A11 2.10337 -0.00096 0.00000 -0.01374 -0.01357 2.08980 A12 2.05955 0.00068 0.00000 0.01309 0.01312 2.07267 A13 1.75706 -0.00021 0.00000 0.00514 0.00549 1.76254 A14 1.61335 -0.00112 0.00000 -0.01699 -0.01675 1.59660 A15 2.00139 0.00027 0.00000 0.00062 0.00058 2.00196 A16 1.80394 0.00090 0.00000 0.00305 0.00245 1.80640 A17 1.59727 -0.00101 0.00000 -0.00485 -0.00478 1.59249 A18 1.77256 0.00000 0.00000 -0.00658 -0.00621 1.76635 A19 2.07659 0.00063 0.00000 -0.00045 -0.00035 2.07624 A20 2.08351 -0.00082 0.00000 0.00202 0.00206 2.08557 A21 1.99899 0.00026 0.00000 0.00260 0.00253 2.00151 A22 2.13675 -0.00310 0.00000 -0.01326 -0.01355 2.12320 A23 2.04111 0.00190 0.00000 0.00914 0.00927 2.05038 A24 2.04728 0.00093 0.00000 0.00270 0.00279 2.05007 A25 1.79576 0.00115 0.00000 0.00926 0.00863 1.80439 A26 1.60147 -0.00044 0.00000 -0.00514 -0.00495 1.59652 A27 1.76175 -0.00024 0.00000 0.00171 0.00201 1.76376 A28 2.07212 -0.00009 0.00000 0.00146 0.00146 2.07358 A29 2.09719 -0.00068 0.00000 -0.00859 -0.00846 2.08873 A30 1.99698 0.00054 0.00000 0.00432 0.00427 2.00125 D1 1.10499 -0.00052 0.00000 0.01775 0.01743 1.12243 D2 -1.67067 -0.00005 0.00000 0.02474 0.02456 -1.64611 D3 3.05608 -0.00012 0.00000 0.01135 0.01114 3.06722 D4 0.28041 0.00035 0.00000 0.01835 0.01827 0.29868 D5 -0.62041 -0.00042 0.00000 0.01201 0.01194 -0.60847 D6 2.88711 0.00005 0.00000 0.01900 0.01907 2.90618 D7 0.06950 -0.00003 0.00000 -0.05394 -0.05402 0.01548 D8 -2.02520 0.00000 0.00000 -0.05556 -0.05557 -2.08077 D9 2.24581 -0.00042 0.00000 -0.05904 -0.05907 2.18674 D10 -2.10349 0.00020 0.00000 -0.05165 -0.05171 -2.15521 D11 2.08499 0.00023 0.00000 -0.05326 -0.05326 2.03173 D12 0.07282 -0.00019 0.00000 -0.05674 -0.05676 0.01606 D13 2.16923 -0.00016 0.00000 -0.05639 -0.05645 2.11278 D14 0.07453 -0.00013 0.00000 -0.05801 -0.05800 0.01653 D15 -1.93764 -0.00055 0.00000 -0.06148 -0.06150 -1.99914 D16 -1.17643 0.00072 0.00000 0.03878 0.03882 -1.13761 D17 -3.10830 0.00047 0.00000 0.03020 0.03041 -3.07788 D18 0.56451 0.00039 0.00000 0.02987 0.02983 0.59435 D19 1.60044 0.00006 0.00000 0.03056 0.03045 1.63090 D20 -0.33142 -0.00019 0.00000 0.02199 0.02205 -0.30937 D21 -2.94180 -0.00026 0.00000 0.02165 0.02146 -2.92033 D22 0.08263 -0.00023 0.00000 -0.06506 -0.06521 0.01742 D23 2.18216 0.00028 0.00000 -0.06642 -0.06655 2.11561 D24 -2.08641 0.00030 0.00000 -0.06574 -0.06583 -2.15225 D25 2.26257 -0.00085 0.00000 -0.07341 -0.07347 2.18911 D26 -1.92108 -0.00034 0.00000 -0.07478 -0.07481 -1.99589 D27 0.09353 -0.00031 0.00000 -0.07410 -0.07409 0.01944 D28 -2.00181 -0.00086 0.00000 -0.07597 -0.07599 -2.07781 D29 0.09772 -0.00035 0.00000 -0.07733 -0.07733 0.02038 D30 2.11233 -0.00032 0.00000 -0.07665 -0.07662 2.03571 D31 1.09067 -0.00025 0.00000 0.02987 0.02957 1.12024 D32 -1.68143 0.00032 0.00000 0.03339 0.03326 -1.64818 D33 -0.64347 0.00021 0.00000 0.03396 0.03390 -0.60957 D34 2.86761 0.00078 0.00000 0.03748 0.03759 2.90520 D35 3.04052 -0.00001 0.00000 0.02480 0.02455 3.06507 D36 0.26841 0.00055 0.00000 0.02832 0.02823 0.29665 D37 -1.16323 0.00058 0.00000 0.02745 0.02756 -1.13567 D38 0.56955 0.00071 0.00000 0.02732 0.02729 0.59685 D39 -3.10032 0.00038 0.00000 0.02276 0.02295 -3.07738 D40 1.60764 0.00021 0.00000 0.02519 0.02516 1.63281 D41 -2.94275 0.00033 0.00000 0.02505 0.02489 -2.91786 D42 -0.32945 0.00000 0.00000 0.02050 0.02055 -0.30890 Item Value Threshold Converged? Maximum Force 0.004271 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.132572 0.001800 NO RMS Displacement 0.039343 0.001200 NO Predicted change in Energy=-3.947974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745064 -2.567630 0.289288 2 6 0 -1.435455 -1.425399 -0.066929 3 6 0 -0.806970 -0.364853 -0.689419 4 6 0 0.562317 0.338779 0.796024 5 6 0 0.360920 -0.524891 1.855175 6 6 0 0.647281 -1.872106 1.756111 7 1 0 -1.250051 -3.343999 0.833095 8 1 0 -2.360671 -1.224003 0.444897 9 1 0 -0.332351 -0.219698 2.620029 10 1 0 1.480400 -2.181282 1.152183 11 1 0 0.423264 -2.525196 2.578708 12 1 0 0.053582 -2.909706 -0.342615 13 1 0 -1.358711 0.531905 -0.900321 14 1 0 -0.003603 -0.569114 -1.373141 15 1 0 1.396514 0.171629 0.139807 16 1 0 0.262035 1.365849 0.886842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381384 0.000000 3 C 2.411208 1.381031 0.000000 4 C 3.226955 2.801448 2.139296 0.000000 5 C 2.801425 2.780712 2.804379 1.381408 0.000000 6 C 2.138679 2.803714 3.219826 2.411846 1.380871 7 H 1.074006 2.127309 3.374860 4.104742 3.404004 8 H 2.107068 1.076360 2.106846 3.333082 3.143994 9 H 3.333986 3.144884 3.346458 2.106970 1.076461 10 H 2.417962 3.249585 3.452966 2.705630 2.119213 11 H 2.570649 3.415229 4.106241 3.376338 2.128052 12 H 1.074315 2.120472 2.708708 3.479651 3.257619 13 H 3.376218 2.128726 1.073812 2.570065 3.415656 14 H 2.703239 2.118872 1.074522 2.418639 3.249132 15 H 3.480264 3.257804 2.414699 1.074451 2.121340 16 H 4.104092 3.403266 2.573461 1.073913 2.126581 6 7 8 9 10 6 C 0.000000 7 H 2.572606 0.000000 8 H 3.344712 2.424573 0.000000 9 H 2.106296 3.714372 3.139093 0.000000 10 H 1.074433 2.984810 4.021251 3.047695 0.000000 11 H 1.073954 2.552957 3.741196 2.426516 1.808532 12 H 2.415315 1.808415 3.048014 4.020242 2.191081 13 H 4.106082 4.247254 2.428323 3.743152 4.431107 14 H 3.451617 3.757805 3.047936 4.021886 3.343443 15 H 2.711207 4.454727 4.019615 3.048542 2.562837 16 H 3.374670 4.946914 3.712308 2.423054 3.759915 11 12 13 14 15 11 H 0.000000 12 H 2.969620 0.000000 13 H 4.962353 3.761688 0.000000 14 H 4.430078 2.558051 1.808900 0.000000 15 H 3.764083 3.395707 2.966973 2.190443 0.000000 16 H 4.246014 4.453694 2.552691 2.987000 1.808664 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 -1.076690 1.201484 0.170633 2 6 0 -1.390071 -0.009931 -0.414593 3 6 0 -1.062543 -1.209634 0.185977 4 6 0 1.076684 -1.201893 0.170604 5 6 0 1.390570 0.010029 -0.413358 6 6 0 1.061918 1.209859 0.185974 7 1 0 -1.284765 2.113968 -0.356212 8 1 0 -1.568240 -0.017723 -1.476075 9 1 0 1.570647 0.018175 -1.474618 10 1 0 1.081600 1.275506 1.258219 11 1 0 1.267912 2.132636 -0.323363 12 1 0 -1.109395 1.284630 1.241226 13 1 0 -1.267499 -2.133115 -0.322204 14 1 0 -1.082333 -1.273221 1.258433 15 1 0 1.107998 -1.287139 1.241210 16 1 0 1.284862 -2.113203 -0.358041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385915 3.7588552 2.3813145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8715450951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602790562 A.U. after 12 cycles Convg = 0.6892D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063141 -0.000513693 0.000169108 2 6 -0.000005025 0.000089473 0.000007468 3 6 0.000045256 0.000117565 -0.000249996 4 6 0.000152409 0.000331980 -0.000110344 5 6 -0.000142618 0.000290885 -0.000033066 6 6 0.000266333 -0.000591294 0.000127000 7 1 0.000057671 -0.000061021 -0.000047038 8 1 0.000036261 0.000039163 0.000006938 9 1 -0.000014126 -0.000026995 -0.000109052 10 1 -0.000066945 0.000012294 0.000088210 11 1 -0.000096980 -0.000022167 -0.000042007 12 1 -0.000025699 0.000102061 0.000046510 13 1 -0.000052629 0.000071743 0.000060148 14 1 -0.000176047 0.000126101 0.000042724 15 1 -0.000155077 -0.000085523 0.000169686 16 1 0.000114076 0.000119426 -0.000126290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591294 RMS 0.000164393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000592985 RMS 0.000120219 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07424 0.00247 0.01354 0.01631 0.01994 Eigenvalues --- 0.02394 0.03322 0.04090 0.05258 0.05701 Eigenvalues --- 0.06285 0.06433 0.06592 0.06805 0.07447 Eigenvalues --- 0.07853 0.08281 0.08580 0.08695 0.08744 Eigenvalues --- 0.09722 0.10193 0.14955 0.15011 0.15817 Eigenvalues --- 0.16004 0.19252 0.26982 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34443 0.34537 Eigenvalues --- 0.34565 0.34599 0.36096 0.38656 0.40481 Eigenvalues --- 0.41143 0.487671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59506 -0.50327 -0.15235 -0.15192 0.14386 R10 D34 D18 D21 D33 1 0.14296 -0.12268 0.12231 0.12177 -0.12131 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05254 -0.15192 -0.00010 -0.07424 2 R2 -0.62619 0.59506 -0.00027 0.00247 3 R3 0.00512 -0.00344 0.00006 0.01354 4 R4 0.00411 -0.00814 0.00010 0.01631 5 R5 -0.04461 0.14386 0.00000 0.01994 6 R6 0.00111 -0.00046 0.00004 0.02394 7 R7 0.55484 -0.50327 -0.00001 0.03322 8 R8 -0.00235 0.00163 -0.00001 0.04090 9 R9 -0.00141 0.00310 0.00003 0.05258 10 R10 -0.04692 0.14296 0.00005 0.05701 11 R11 -0.00140 0.00243 0.00002 0.06285 12 R12 -0.00235 0.00182 0.00004 0.06433 13 R13 0.04978 -0.15235 0.00004 0.06592 14 R14 0.00110 -0.00082 -0.00007 0.06805 15 R15 0.00410 -0.00841 -0.00002 0.07447 16 R16 0.00513 -0.00316 0.00002 0.07853 17 A1 0.09929 -0.09249 0.00000 0.08281 18 A2 -0.03292 0.04055 -0.00003 0.08580 19 A3 -0.01918 0.05197 -0.00002 0.08695 20 A4 0.01854 0.00079 -0.00004 0.08744 21 A5 0.02343 -0.11999 -0.00003 0.09722 22 A6 -0.02195 0.01540 0.00011 0.10193 23 A7 0.00527 0.02608 -0.00005 0.14955 24 A8 -0.00622 -0.00029 0.00003 0.15011 25 A9 0.00569 -0.02579 -0.00015 0.15817 26 A10 -0.14266 0.09790 -0.00006 0.16004 27 A11 0.04522 -0.04202 0.00010 0.19252 28 A12 0.01282 -0.03827 0.00046 0.26982 29 A13 -0.02837 -0.00058 0.00007 0.34435 30 A14 0.02256 0.08906 0.00000 0.34436 31 A15 0.02062 -0.01447 -0.00005 0.34436 32 A16 -0.11663 0.09467 0.00000 0.34438 33 A17 0.01396 0.09059 -0.00002 0.34442 34 A18 -0.03640 0.00062 0.00002 0.34443 35 A19 0.01216 -0.03797 0.00001 0.34537 36 A20 0.04224 -0.04212 -0.00030 0.34565 37 A21 0.01903 -0.01481 0.00001 0.34599 38 A22 0.00136 0.02625 -0.00027 0.36096 39 A23 0.00752 -0.02708 0.00004 0.38656 40 A24 -0.00464 0.00135 0.00023 0.40481 41 A25 0.08886 -0.09348 0.00004 0.41143 42 A26 0.01838 -0.11925 0.00082 0.48767 43 A27 0.03330 0.00052 0.000001000.00000 44 A28 -0.01617 0.05074 0.000001000.00000 45 A29 -0.03638 0.04165 0.000001000.00000 46 A30 -0.02056 0.01543 0.000001000.00000 47 D1 0.09794 -0.06747 0.000001000.00000 48 D2 0.08259 -0.06174 0.000001000.00000 49 D3 0.17507 -0.11205 0.000001000.00000 50 D4 0.15972 -0.10632 0.000001000.00000 51 D5 0.01709 0.11327 0.000001000.00000 52 D6 0.00174 0.11900 0.000001000.00000 53 D7 0.00338 -0.00050 0.000001000.00000 54 D8 0.00000 -0.00310 0.000001000.00000 55 D9 0.01284 0.00828 0.000001000.00000 56 D10 -0.00822 -0.00831 0.000001000.00000 57 D11 -0.01161 -0.01091 0.000001000.00000 58 D12 0.00124 0.00047 0.000001000.00000 59 D13 0.00670 0.00337 0.000001000.00000 60 D14 0.00332 0.00077 0.000001000.00000 61 D15 0.01617 0.01216 0.000001000.00000 62 D16 0.02043 -0.02902 0.000001000.00000 63 D17 0.13476 -0.07728 0.000001000.00000 64 D18 -0.03338 0.12231 0.000001000.00000 65 D19 0.03336 -0.02956 0.000001000.00000 66 D20 0.14769 -0.07781 0.000001000.00000 67 D21 -0.02045 0.12177 0.000001000.00000 68 D22 -0.00024 0.00132 0.000001000.00000 69 D23 -0.00275 0.00369 0.000001000.00000 70 D24 0.01567 0.00937 0.000001000.00000 71 D25 -0.01911 -0.00627 0.000001000.00000 72 D26 -0.02163 -0.00390 0.000001000.00000 73 D27 -0.00320 0.00178 0.000001000.00000 74 D28 0.00373 -0.00093 0.000001000.00000 75 D29 0.00122 0.00144 0.000001000.00000 76 D30 0.01965 0.00712 0.000001000.00000 77 D31 -0.02197 0.03060 0.000001000.00000 78 D32 -0.03382 0.02923 0.000001000.00000 79 D33 0.02724 -0.12131 0.000001000.00000 80 D34 0.01538 -0.12268 0.000001000.00000 81 D35 -0.12888 0.07761 0.000001000.00000 82 D36 -0.14073 0.07624 0.000001000.00000 83 D37 -0.08574 0.06411 0.000001000.00000 84 D38 -0.01629 -0.11651 0.000001000.00000 85 D39 -0.17243 0.10941 0.000001000.00000 86 D40 -0.07141 0.05969 0.000001000.00000 87 D41 -0.00196 -0.12093 0.000001000.00000 88 D42 -0.15810 0.10499 0.000001000.00000 RFO step: Lambda0=1.383713996D-07 Lambda=-3.24283453D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01358343 RMS(Int)= 0.00007435 Iteration 2 RMS(Cart)= 0.00009710 RMS(Int)= 0.00002202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00047 0.00000 0.00068 0.00068 2.61112 R2 4.04152 -0.00004 0.00000 0.00305 0.00305 4.04457 R3 2.02958 -0.00001 0.00000 -0.00020 -0.00020 2.02938 R4 2.03016 -0.00008 0.00000 -0.00030 -0.00030 2.02986 R5 2.60977 0.00027 0.00000 0.00141 0.00141 2.61118 R6 2.03403 -0.00002 0.00000 -0.00001 -0.00001 2.03401 R7 4.04268 0.00006 0.00000 0.00205 0.00205 4.04473 R8 2.02921 0.00008 0.00000 0.00042 0.00042 2.02963 R9 2.03055 -0.00018 0.00000 -0.00091 -0.00091 2.02964 R10 2.61048 0.00028 0.00000 0.00061 0.00061 2.61109 R11 2.03042 -0.00021 0.00000 -0.00080 -0.00080 2.02961 R12 2.02940 0.00007 0.00000 0.00020 0.00020 2.02960 R13 2.60947 0.00059 0.00000 0.00205 0.00205 2.61152 R14 2.03422 -0.00008 0.00000 -0.00033 -0.00033 2.03389 R15 2.03038 -0.00011 0.00000 -0.00064 -0.00064 2.02974 R16 2.02948 0.00000 0.00000 -0.00003 -0.00003 2.02945 A1 1.80629 -0.00011 0.00000 -0.00222 -0.00230 1.80400 A2 2.08668 0.00004 0.00000 0.00198 0.00199 2.08866 A3 2.07504 0.00000 0.00000 -0.00078 -0.00077 2.07427 A4 1.76596 0.00003 0.00000 -0.00255 -0.00251 1.76344 A5 1.59379 0.00003 0.00000 0.00162 0.00164 1.59542 A6 2.00115 -0.00001 0.00000 0.00043 0.00042 2.00157 A7 2.12208 0.00029 0.00000 0.00278 0.00274 2.12481 A8 2.05070 -0.00012 0.00000 -0.00121 -0.00120 2.04951 A9 2.05085 -0.00016 0.00000 -0.00162 -0.00161 2.04925 A10 1.80378 -0.00003 0.00000 0.00082 0.00074 1.80453 A11 2.08980 0.00005 0.00000 -0.00210 -0.00209 2.08771 A12 2.07267 -0.00002 0.00000 0.00236 0.00236 2.07504 A13 1.76254 -0.00003 0.00000 0.00168 0.00172 1.76426 A14 1.59660 0.00005 0.00000 -0.00154 -0.00153 1.59508 A15 2.00196 -0.00002 0.00000 -0.00070 -0.00070 2.00126 A16 1.80640 -0.00016 0.00000 -0.00245 -0.00254 1.80386 A17 1.59249 0.00009 0.00000 0.00350 0.00352 1.59601 A18 1.76635 0.00003 0.00000 -0.00310 -0.00305 1.76330 A19 2.07624 -0.00003 0.00000 -0.00238 -0.00238 2.07387 A20 2.08557 0.00009 0.00000 0.00354 0.00355 2.08912 A21 2.00151 -0.00003 0.00000 -0.00017 -0.00017 2.00134 A22 2.12320 0.00030 0.00000 0.00139 0.00135 2.12455 A23 2.05038 -0.00017 0.00000 -0.00099 -0.00098 2.04940 A24 2.05007 -0.00011 0.00000 -0.00046 -0.00044 2.04963 A25 1.80439 -0.00008 0.00000 0.00009 0.00003 1.80442 A26 1.59652 0.00007 0.00000 -0.00193 -0.00192 1.59459 A27 1.76376 -0.00006 0.00000 0.00042 0.00045 1.76421 A28 2.07358 -0.00003 0.00000 0.00097 0.00097 2.07456 A29 2.08873 0.00007 0.00000 -0.00051 -0.00050 2.08823 A30 2.00125 -0.00001 0.00000 0.00027 0.00027 2.00152 D1 1.12243 0.00003 0.00000 0.00970 0.00968 1.13211 D2 -1.64611 0.00002 0.00000 0.01025 0.01025 -1.63586 D3 3.06722 0.00001 0.00000 0.00591 0.00588 3.07311 D4 0.29868 0.00000 0.00000 0.00647 0.00646 0.30514 D5 -0.60847 0.00006 0.00000 0.00936 0.00936 -0.59910 D6 2.90618 0.00005 0.00000 0.00992 0.00994 2.91612 D7 0.01548 -0.00005 0.00000 -0.02001 -0.02000 -0.00452 D8 -2.08077 -0.00002 0.00000 -0.02047 -0.02046 -2.10123 D9 2.18674 -0.00003 0.00000 -0.02036 -0.02035 2.16639 D10 -2.15521 -0.00006 0.00000 -0.02021 -0.02021 -2.17541 D11 2.03173 -0.00004 0.00000 -0.02067 -0.02067 2.01106 D12 0.01606 -0.00004 0.00000 -0.02056 -0.02056 -0.00450 D13 2.11278 -0.00006 0.00000 -0.02071 -0.02071 2.09206 D14 0.01653 -0.00003 0.00000 -0.02118 -0.02118 -0.00465 D15 -1.99914 -0.00003 0.00000 -0.02107 -0.02107 -2.02021 D16 -1.13761 -0.00002 0.00000 0.00994 0.00997 -1.12765 D17 -3.07788 0.00001 0.00000 0.00827 0.00830 -3.06959 D18 0.59435 0.00001 0.00000 0.00937 0.00938 0.60372 D19 1.63090 -0.00001 0.00000 0.00946 0.00947 1.64037 D20 -0.30937 0.00003 0.00000 0.00780 0.00781 -0.30157 D21 -2.92033 0.00003 0.00000 0.00890 0.00889 -2.91145 D22 0.01742 -0.00005 0.00000 -0.02238 -0.02238 -0.00496 D23 2.11561 -0.00009 0.00000 -0.02425 -0.02426 2.09136 D24 -2.15225 -0.00010 0.00000 -0.02399 -0.02399 -2.17624 D25 2.18911 -0.00003 0.00000 -0.02367 -0.02366 2.16544 D26 -1.99589 -0.00006 0.00000 -0.02554 -0.02554 -2.02143 D27 0.01944 -0.00007 0.00000 -0.02527 -0.02527 -0.00584 D28 -2.07781 -0.00005 0.00000 -0.02453 -0.02452 -2.10233 D29 0.02038 -0.00008 0.00000 -0.02640 -0.02640 -0.00602 D30 2.03571 -0.00009 0.00000 -0.02613 -0.02613 2.00958 D31 1.12024 0.00005 0.00000 0.01232 0.01230 1.13254 D32 -1.64818 0.00004 0.00000 0.01263 0.01263 -1.63554 D33 -0.60957 0.00006 0.00000 0.01042 0.01042 -0.59916 D34 2.90520 0.00005 0.00000 0.01073 0.01075 2.91595 D35 3.06507 0.00002 0.00000 0.00844 0.00841 3.07348 D36 0.29665 0.00001 0.00000 0.00875 0.00874 0.30539 D37 -1.13567 -0.00005 0.00000 0.00755 0.00758 -1.12810 D38 0.59685 -0.00002 0.00000 0.00563 0.00563 0.60248 D39 -3.07738 0.00005 0.00000 0.00721 0.00723 -3.07015 D40 1.63281 -0.00005 0.00000 0.00712 0.00713 1.63994 D41 -2.91786 -0.00002 0.00000 0.00520 0.00519 -2.91267 D42 -0.30890 0.00005 0.00000 0.00678 0.00679 -0.30211 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.037576 0.001800 NO RMS Displacement 0.013588 0.001200 NO Predicted change in Energy=-1.633925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737361 -2.569172 0.283155 2 6 0 -1.434279 -1.428303 -0.066040 3 6 0 -0.815446 -0.359511 -0.685749 4 6 0 0.570156 0.335021 0.790381 5 6 0 0.360390 -0.522376 1.853417 6 6 0 0.641440 -1.872527 1.764525 7 1 0 -1.236809 -3.353814 0.819951 8 1 0 -2.358608 -1.234428 0.450262 9 1 0 -0.335443 -0.209637 2.612627 10 1 0 1.478760 -2.189877 1.171347 11 1 0 0.404242 -2.519856 2.587962 12 1 0 0.066600 -2.898988 -0.348255 13 1 0 -1.374286 0.536410 -0.882137 14 1 0 -0.019182 -0.552363 -1.380250 15 1 0 1.401343 0.153420 0.134883 16 1 0 0.281919 1.366284 0.873658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381743 0.000000 3 C 2.414016 1.381778 0.000000 4 C 3.225092 2.803663 2.140380 0.000000 5 C 2.803597 2.779542 2.802941 1.381730 0.000000 6 C 2.140295 2.803018 3.227317 2.413982 1.381955 7 H 1.073900 2.128748 3.377948 4.107737 3.411179 8 H 2.106634 1.076354 2.106502 3.340136 3.141467 9 H 3.339968 3.141313 3.336488 2.106500 1.076286 10 H 2.417425 3.255290 3.473100 2.710315 2.120502 11 H 2.572513 3.408133 4.107543 3.377743 2.128710 12 H 1.074155 2.120188 2.709400 3.465382 3.252992 13 H 3.377606 2.128312 1.074033 2.572689 3.407842 14 H 2.711128 2.120594 1.074039 2.417935 3.256006 15 H 3.465335 3.253148 2.418820 1.074025 2.119821 16 H 4.107973 3.411464 2.571834 1.074020 2.129113 6 7 8 9 10 6 C 0.000000 7 H 2.571818 0.000000 8 H 3.336876 2.426293 0.000000 9 H 2.106842 3.729879 3.133563 0.000000 10 H 1.074093 2.975322 4.019731 3.047946 0.000000 11 H 1.073940 2.552331 3.722287 2.425872 1.808390 12 H 2.418243 1.808438 3.047953 4.020084 2.192310 13 H 4.107426 4.248511 2.424880 3.721446 4.448518 14 H 3.474027 3.764522 3.047770 4.020019 3.381705 15 H 2.708810 4.441830 4.020301 3.047533 2.563453 16 H 3.378283 4.958704 3.730329 2.426660 3.763951 11 12 13 14 15 11 H 0.000000 12 H 2.979784 0.000000 13 H 4.954343 3.763395 0.000000 14 H 4.449385 2.564960 1.808273 0.000000 15 H 3.762740 3.366327 2.980794 2.193547 0.000000 16 H 4.249222 4.442069 2.552356 2.975226 1.808297 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 -1.067473 1.208634 0.180473 2 6 0 -1.389814 0.003424 -0.413478 3 6 0 -1.072788 -1.205372 0.176112 4 6 0 1.067584 -1.208544 0.180538 5 6 0 1.389720 -0.003478 -0.413787 6 6 0 1.072815 1.205428 0.176057 7 1 0 -1.272771 2.127538 -0.335985 8 1 0 -1.567010 0.005597 -1.475145 9 1 0 1.566532 -0.006000 -1.475447 10 1 0 1.100699 1.282921 1.246989 11 1 0 1.279536 2.121276 -0.345321 12 1 0 -1.091605 1.281226 1.251901 13 1 0 -1.279561 -2.120956 -0.345901 14 1 0 -1.101194 -1.283711 1.246914 15 1 0 1.092345 -1.280514 1.251863 16 1 0 1.272764 -2.127929 -0.335360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315795 3.7585274 2.3789662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7901535264 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602800378 A.U. after 11 cycles Convg = 0.9800D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079773 0.000410998 -0.000105690 2 6 0.000112567 -0.000034489 -0.000026627 3 6 -0.000132913 -0.000202034 0.000208738 4 6 -0.000109983 -0.000293333 0.000251337 5 6 0.000099022 -0.000138748 -0.000107988 6 6 -0.000159399 0.000501928 -0.000133002 7 1 -0.000060020 0.000035613 0.000014557 8 1 -0.000017136 -0.000019744 0.000029642 9 1 -0.000042077 0.000004846 0.000061961 10 1 0.000086595 -0.000012260 -0.000074622 11 1 0.000006623 0.000065169 0.000032494 12 1 0.000047196 -0.000027256 -0.000063323 13 1 -0.000000564 -0.000082936 0.000004870 14 1 0.000163306 -0.000067670 -0.000037588 15 1 0.000128026 -0.000032581 -0.000147915 16 1 -0.000041469 -0.000107504 0.000093153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501928 RMS 0.000139852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535237 RMS 0.000113144 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07437 0.00282 0.01337 0.01624 0.01992 Eigenvalues --- 0.02392 0.03259 0.04077 0.05247 0.05722 Eigenvalues --- 0.06283 0.06433 0.06566 0.06619 0.07456 Eigenvalues --- 0.07853 0.08277 0.08633 0.08690 0.08763 Eigenvalues --- 0.09661 0.10244 0.14960 0.15025 0.15776 Eigenvalues --- 0.15965 0.19248 0.27427 0.34436 0.34436 Eigenvalues --- 0.34438 0.34441 0.34443 0.34451 0.34539 Eigenvalues --- 0.34599 0.34681 0.36258 0.38676 0.40421 Eigenvalues --- 0.41126 0.498151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59114 -0.51020 -0.15744 -0.15687 0.14135 R10 D34 D33 D21 D6 1 0.13828 -0.12294 -0.12118 0.12066 0.12042 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05235 -0.15687 0.00002 -0.07437 2 R2 -0.62649 0.59114 0.00006 0.00282 3 R3 0.00513 -0.00279 -0.00003 0.01337 4 R4 0.00411 -0.00723 -0.00001 0.01624 5 R5 -0.04475 0.14135 0.00000 0.01992 6 R6 0.00111 -0.00138 -0.00001 0.02392 7 R7 0.55475 -0.51020 0.00001 0.03259 8 R8 -0.00237 0.00068 0.00001 0.04077 9 R9 -0.00138 0.00406 -0.00002 0.05247 10 R10 -0.04682 0.13828 -0.00003 0.05722 11 R11 -0.00138 0.00390 0.00000 0.06283 12 R12 -0.00237 0.00051 -0.00002 0.06433 13 R13 0.04981 -0.15744 -0.00001 0.06566 14 R14 0.00111 -0.00127 0.00006 0.06619 15 R15 0.00412 -0.00722 0.00005 0.07456 16 R16 0.00512 -0.00283 0.00002 0.07853 17 A1 0.09940 -0.09391 0.00000 0.08277 18 A2 -0.03304 0.04155 0.00003 0.08633 19 A3 -0.01869 0.05086 0.00000 0.08690 20 A4 0.01873 0.00165 0.00005 0.08763 21 A5 0.02318 -0.11863 0.00000 0.09661 22 A6 -0.02186 0.01435 -0.00011 0.10244 23 A7 0.00645 0.02266 0.00000 0.14960 24 A8 -0.00679 0.00197 -0.00003 0.15025 25 A9 0.00508 -0.02449 0.00004 0.15776 26 A10 -0.14251 0.09710 0.00001 0.15965 27 A11 0.04506 -0.04134 -0.00001 0.19248 28 A12 0.01308 -0.04063 -0.00037 0.27427 29 A13 -0.02856 -0.00236 0.00001 0.34436 30 A14 0.02263 0.09019 0.00000 0.34436 31 A15 0.02064 -0.01223 0.00001 0.34438 32 A16 -0.11646 0.09591 0.00001 0.34441 33 A17 0.01392 0.09125 0.00000 0.34443 34 A18 -0.03635 -0.00186 -0.00004 0.34451 35 A19 0.01192 -0.03986 -0.00002 0.34539 36 A20 0.04213 -0.04199 0.00000 0.34599 37 A21 0.01903 -0.01230 0.00026 0.34681 38 A22 0.00007 0.02415 0.00027 0.36258 39 A23 0.00813 -0.02636 -0.00007 0.38676 40 A24 -0.00397 0.00276 -0.00009 0.40421 41 A25 0.08897 -0.09253 0.00001 0.41126 42 A26 0.01836 -0.11864 -0.00089 0.49815 43 A27 0.03322 0.00149 0.000001000.00000 44 A28 -0.01644 0.05148 0.000001000.00000 45 A29 -0.03600 0.04023 0.000001000.00000 46 A30 -0.02049 0.01456 0.000001000.00000 47 D1 0.09716 -0.06481 0.000001000.00000 48 D2 0.08195 -0.05979 0.000001000.00000 49 D3 0.17467 -0.10902 0.000001000.00000 50 D4 0.15947 -0.10401 0.000001000.00000 51 D5 0.01648 0.11540 0.000001000.00000 52 D6 0.00127 0.12042 0.000001000.00000 53 D7 0.00329 -0.00019 0.000001000.00000 54 D8 0.00036 -0.00418 0.000001000.00000 55 D9 0.01322 0.00779 0.000001000.00000 56 D10 -0.00783 -0.00923 0.000001000.00000 57 D11 -0.01075 -0.01322 0.000001000.00000 58 D12 0.00210 -0.00125 0.000001000.00000 59 D13 0.00706 0.00288 0.000001000.00000 60 D14 0.00414 -0.00111 0.000001000.00000 61 D15 0.01699 0.01085 0.000001000.00000 62 D16 0.02033 -0.03154 0.000001000.00000 63 D17 0.13454 -0.07711 0.000001000.00000 64 D18 -0.03360 0.12030 0.000001000.00000 65 D19 0.03312 -0.03117 0.000001000.00000 66 D20 0.14734 -0.07675 0.000001000.00000 67 D21 -0.02080 0.12066 0.000001000.00000 68 D22 0.00163 0.00011 0.000001000.00000 69 D23 -0.00136 0.00098 0.000001000.00000 70 D24 0.01694 0.00894 0.000001000.00000 71 D25 -0.01774 -0.00764 0.000001000.00000 72 D26 -0.02073 -0.00677 0.000001000.00000 73 D27 -0.00243 0.00119 0.000001000.00000 74 D28 0.00518 0.00014 0.000001000.00000 75 D29 0.00219 0.00101 0.000001000.00000 76 D30 0.02049 0.00897 0.000001000.00000 77 D31 -0.02200 0.03126 0.000001000.00000 78 D32 -0.03397 0.02950 0.000001000.00000 79 D33 0.02695 -0.12118 0.000001000.00000 80 D34 0.01498 -0.12294 0.000001000.00000 81 D35 -0.12921 0.07646 0.000001000.00000 82 D36 -0.14118 0.07471 0.000001000.00000 83 D37 -0.08599 0.06368 0.000001000.00000 84 D38 -0.01650 -0.11555 0.000001000.00000 85 D39 -0.17278 0.10772 0.000001000.00000 86 D40 -0.07155 0.05951 0.000001000.00000 87 D41 -0.00207 -0.11971 0.000001000.00000 88 D42 -0.15835 0.10355 0.000001000.00000 RFO step: Lambda0=3.105956548D-09 Lambda=-4.31480711D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291720 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 -0.00044 0.00000 -0.00070 -0.00070 2.61042 R2 4.04457 -0.00001 0.00000 -0.00047 -0.00047 4.04410 R3 2.02938 0.00001 0.00000 0.00007 0.00007 2.02945 R4 2.02986 0.00008 0.00000 0.00019 0.00019 2.03005 R5 2.61118 -0.00036 0.00000 -0.00073 -0.00073 2.61045 R6 2.03401 0.00003 0.00000 0.00001 0.00001 2.03402 R7 4.04473 -0.00003 0.00000 -0.00070 -0.00071 4.04403 R8 2.02963 -0.00007 0.00000 -0.00019 -0.00019 2.02944 R9 2.02964 0.00016 0.00000 0.00041 0.00041 2.03005 R10 2.61109 -0.00042 0.00000 -0.00071 -0.00071 2.61038 R11 2.02961 0.00019 0.00000 0.00045 0.00045 2.03006 R12 2.02960 -0.00008 0.00000 -0.00018 -0.00018 2.02942 R13 2.61152 -0.00054 0.00000 -0.00109 -0.00109 2.61043 R14 2.03389 0.00007 0.00000 0.00015 0.00015 2.03403 R15 2.02974 0.00011 0.00000 0.00031 0.00031 2.03006 R16 2.02945 -0.00002 0.00000 -0.00002 -0.00002 2.02943 A1 1.80400 0.00005 0.00000 0.00041 0.00041 1.80441 A2 2.08866 -0.00004 0.00000 -0.00050 -0.00050 2.08816 A3 2.07427 0.00000 0.00000 0.00010 0.00010 2.07437 A4 1.76344 0.00000 0.00000 0.00064 0.00064 1.76409 A5 1.59542 -0.00001 0.00000 -0.00043 -0.00043 1.59500 A6 2.00157 0.00003 0.00000 0.00009 0.00009 2.00166 A7 2.12481 -0.00023 0.00000 -0.00094 -0.00094 2.12387 A8 2.04951 0.00009 0.00000 0.00038 0.00038 2.04989 A9 2.04925 0.00013 0.00000 0.00060 0.00060 2.04984 A10 1.80453 0.00004 0.00000 -0.00007 -0.00008 1.80445 A11 2.08771 -0.00004 0.00000 0.00032 0.00032 2.08803 A12 2.07504 0.00001 0.00000 -0.00057 -0.00056 2.07447 A13 1.76426 0.00001 0.00000 -0.00032 -0.00031 1.76395 A14 1.59508 -0.00005 0.00000 0.00003 0.00003 1.59511 A15 2.00126 0.00003 0.00000 0.00043 0.00043 2.00169 A16 1.80386 0.00009 0.00000 0.00062 0.00061 1.80447 A17 1.59601 -0.00005 0.00000 -0.00089 -0.00089 1.59513 A18 1.76330 -0.00001 0.00000 0.00061 0.00062 1.76391 A19 2.07387 0.00002 0.00000 0.00054 0.00054 2.07441 A20 2.08912 -0.00008 0.00000 -0.00105 -0.00105 2.08807 A21 2.00134 0.00004 0.00000 0.00036 0.00036 2.00170 A22 2.12455 -0.00025 0.00000 -0.00068 -0.00068 2.12387 A23 2.04940 0.00014 0.00000 0.00044 0.00044 2.04984 A24 2.04963 0.00010 0.00000 0.00028 0.00028 2.04991 A25 1.80442 0.00008 0.00000 0.00007 0.00006 1.80449 A26 1.59459 -0.00003 0.00000 0.00034 0.00034 1.59493 A27 1.76421 0.00001 0.00000 -0.00004 -0.00004 1.76417 A28 2.07456 0.00001 0.00000 -0.00014 -0.00014 2.07442 A29 2.08823 -0.00007 0.00000 -0.00017 -0.00017 2.08806 A30 2.00152 0.00003 0.00000 0.00014 0.00014 2.00166 D1 1.13211 -0.00001 0.00000 -0.00191 -0.00191 1.13019 D2 -1.63586 -0.00001 0.00000 -0.00216 -0.00216 -1.63802 D3 3.07311 0.00001 0.00000 -0.00106 -0.00107 3.07204 D4 0.30514 0.00001 0.00000 -0.00132 -0.00132 0.30383 D5 -0.59910 -0.00003 0.00000 -0.00168 -0.00168 -0.60079 D6 2.91612 -0.00002 0.00000 -0.00193 -0.00193 2.91418 D7 -0.00452 0.00002 0.00000 0.00422 0.00422 -0.00031 D8 -2.10123 0.00000 0.00000 0.00425 0.00425 -2.09698 D9 2.16639 -0.00002 0.00000 0.00404 0.00404 2.17043 D10 -2.17541 0.00004 0.00000 0.00433 0.00433 -2.17108 D11 2.01106 0.00003 0.00000 0.00437 0.00437 2.01543 D12 -0.00450 0.00001 0.00000 0.00416 0.00416 -0.00034 D13 2.09206 0.00002 0.00000 0.00427 0.00427 2.09633 D14 -0.00465 0.00001 0.00000 0.00430 0.00430 -0.00035 D15 -2.02021 -0.00002 0.00000 0.00409 0.00409 -2.01612 D16 -1.12765 0.00001 0.00000 -0.00229 -0.00228 -1.12993 D17 -3.06959 -0.00002 0.00000 -0.00199 -0.00199 -3.07158 D18 0.60372 -0.00003 0.00000 -0.00248 -0.00248 0.60124 D19 1.64037 -0.00001 0.00000 -0.00208 -0.00208 1.63829 D20 -0.30157 -0.00003 0.00000 -0.00179 -0.00178 -0.30335 D21 -2.91145 -0.00004 0.00000 -0.00228 -0.00228 -2.91372 D22 -0.00496 0.00000 0.00000 0.00468 0.00468 -0.00027 D23 2.09136 0.00003 0.00000 0.00509 0.00509 2.09645 D24 -2.17624 0.00006 0.00000 0.00533 0.00533 -2.17091 D25 2.16544 -0.00002 0.00000 0.00487 0.00487 2.17031 D26 -2.02143 0.00000 0.00000 0.00528 0.00528 -2.01615 D27 -0.00584 0.00003 0.00000 0.00552 0.00552 -0.00032 D28 -2.10233 0.00000 0.00000 0.00527 0.00527 -2.09705 D29 -0.00602 0.00002 0.00000 0.00568 0.00568 -0.00033 D30 2.00958 0.00005 0.00000 0.00592 0.00592 2.01550 D31 1.13254 -0.00001 0.00000 -0.00241 -0.00241 1.13013 D32 -1.63554 0.00000 0.00000 -0.00259 -0.00259 -1.63813 D33 -0.59916 0.00000 0.00000 -0.00190 -0.00190 -0.60105 D34 2.91595 0.00000 0.00000 -0.00208 -0.00208 2.91387 D35 3.07348 0.00001 0.00000 -0.00171 -0.00171 3.07177 D36 0.30539 0.00001 0.00000 -0.00189 -0.00189 0.30351 D37 -1.12810 0.00000 0.00000 -0.00176 -0.00176 -1.12985 D38 0.60248 0.00001 0.00000 -0.00137 -0.00137 0.60111 D39 -3.07015 -0.00004 0.00000 -0.00168 -0.00167 -3.07182 D40 1.63994 0.00000 0.00000 -0.00155 -0.00155 1.63839 D41 -2.91267 0.00002 0.00000 -0.00115 -0.00115 -2.91383 D42 -0.30211 -0.00003 0.00000 -0.00146 -0.00146 -0.30357 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.008301 0.001800 NO RMS Displacement 0.002917 0.001200 NO Predicted change in Energy=-2.155740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739072 -2.568553 0.284259 2 6 0 -1.434626 -1.427654 -0.066096 3 6 0 -0.813625 -0.360916 -0.686315 4 6 0 0.568492 0.335452 0.791675 5 6 0 0.360394 -0.522867 1.853806 6 6 0 0.642664 -1.872020 1.762582 7 1 0 -1.239649 -3.351578 0.822435 8 1 0 -2.359136 -1.232256 0.449313 9 1 0 -0.334905 -0.211713 2.614266 10 1 0 1.479141 -2.187562 1.166954 11 1 0 0.408294 -2.520477 2.585929 12 1 0 0.063887 -2.900655 -0.347394 13 1 0 -1.370909 0.535158 -0.885855 14 1 0 -0.015544 -0.556433 -1.378315 15 1 0 1.400351 0.156603 0.135882 16 1 0 0.277679 1.365756 0.876610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.412723 1.381391 0.000000 4 C 3.224971 2.802997 2.140007 0.000000 5 C 2.803057 2.779705 2.802991 1.381354 0.000000 6 C 2.140044 2.802973 3.225106 2.412695 1.381380 7 H 1.073936 2.128142 3.376667 4.106642 3.409613 8 H 2.106547 1.076358 2.106535 3.338552 3.141922 9 H 3.338708 3.142012 3.338452 2.106503 1.076362 10 H 2.417596 3.253907 3.468143 2.708453 2.120040 11 H 2.572245 3.409377 4.106625 3.376587 2.128084 12 H 1.074254 2.120000 2.708352 3.467634 3.253777 13 H 3.376597 2.128073 1.073932 2.572016 3.409189 14 H 2.708555 2.120079 1.074255 2.417728 3.254083 15 H 3.467798 3.253884 2.417752 1.074263 2.120013 16 H 4.106513 3.409373 2.571979 1.073924 2.128063 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338380 2.425695 0.000000 9 H 2.106567 3.726656 3.134651 0.000000 10 H 1.074259 2.977489 4.019949 3.047860 0.000000 11 H 1.073930 2.552715 3.726031 2.425600 1.808600 12 H 2.417657 1.808601 3.047842 4.020058 2.191961 13 H 4.106483 4.247611 2.425495 3.725851 4.444099 14 H 3.468319 3.762256 3.047849 4.020139 3.372397 15 H 2.708423 4.443905 4.020064 3.047812 2.562114 16 H 3.376589 4.955649 3.726264 2.425513 3.762164 11 12 13 14 15 11 H 0.000000 12 H 2.977840 0.000000 13 H 4.955376 3.762099 0.000000 14 H 4.444360 2.562125 1.808618 0.000000 15 H 3.762136 3.371426 2.977773 2.192252 0.000000 16 H 4.247544 4.443664 2.552258 2.977495 1.808625 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 -1.069889 1.206451 0.178435 2 6 0 -1.389839 0.000194 -0.413822 3 6 0 -1.070158 -1.206272 0.178197 4 6 0 1.069849 -1.206423 0.178466 5 6 0 1.389866 -0.000202 -0.413785 6 6 0 1.070156 1.206272 0.178174 7 1 0 -1.276165 2.124018 -0.340082 8 1 0 -1.567249 0.000298 -1.475459 9 1 0 1.567403 -0.000395 -1.475405 10 1 0 1.096215 1.281126 1.249505 11 1 0 1.276550 2.123605 -0.340697 12 1 0 -1.095746 1.280936 1.249792 13 1 0 -1.276303 -2.123594 -0.340797 14 1 0 -1.096409 -1.281189 1.249515 15 1 0 1.095843 -1.280988 1.249823 16 1 0 1.275955 -2.123939 -0.340182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352446 3.7586266 2.3801526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347802307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802453 A.U. after 9 cycles Convg = 0.6205D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037568 -0.000052960 0.000003210 2 6 -0.000049971 0.000009305 0.000020806 3 6 0.000033391 0.000046718 -0.000020038 4 6 0.000022625 0.000044721 -0.000076758 5 6 -0.000040598 0.000004030 0.000061868 6 6 0.000032392 -0.000058995 -0.000006632 7 1 0.000001274 0.000003254 0.000001215 8 1 -0.000007219 0.000000777 0.000010500 9 1 -0.000011920 -0.000005198 0.000003793 10 1 -0.000005349 0.000003380 0.000008200 11 1 0.000000846 -0.000007346 -0.000000094 12 1 -0.000008143 -0.000004455 -0.000000414 13 1 -0.000000171 -0.000000934 -0.000015884 14 1 -0.000003906 0.000001245 0.000007155 15 1 -0.000011401 0.000005252 0.000003534 16 1 0.000010580 0.000011206 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076758 RMS 0.000025310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093958 RMS 0.000016190 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07416 0.00190 0.01321 0.01602 0.01991 Eigenvalues --- 0.02380 0.03340 0.04076 0.05239 0.05697 Eigenvalues --- 0.06281 0.06435 0.06525 0.06574 0.07462 Eigenvalues --- 0.07852 0.08277 0.08639 0.08711 0.08766 Eigenvalues --- 0.09656 0.10251 0.14963 0.15025 0.15829 Eigenvalues --- 0.16000 0.19245 0.27441 0.34435 0.34436 Eigenvalues --- 0.34437 0.34441 0.34442 0.34449 0.34542 Eigenvalues --- 0.34600 0.34699 0.36290 0.38685 0.40414 Eigenvalues --- 0.41121 0.501971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.59405 -0.50696 -0.15238 -0.15212 0.14316 R10 D34 D33 D41 D18 1 0.14207 -0.12291 -0.12170 -0.12040 0.11987 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05241 -0.15212 0.00000 -0.07416 2 R2 -0.62643 0.59405 0.00001 0.00190 3 R3 0.00512 -0.00332 0.00000 0.01321 4 R4 0.00411 -0.00801 0.00000 0.01602 5 R5 -0.04471 0.14316 0.00000 0.01991 6 R6 0.00111 -0.00052 0.00000 0.02380 7 R7 0.55474 -0.50696 -0.00002 0.03340 8 R8 -0.00236 0.00136 0.00000 0.04076 9 R9 -0.00139 0.00294 0.00000 0.05239 10 R10 -0.04682 0.14207 0.00000 0.05697 11 R11 -0.00139 0.00244 0.00000 0.06281 12 R12 -0.00236 0.00139 0.00000 0.06435 13 R13 0.04984 -0.15238 0.00000 0.06525 14 R14 0.00111 -0.00081 0.00000 0.06574 15 R15 0.00411 -0.00831 -0.00001 0.07462 16 R16 0.00512 -0.00306 0.00000 0.07852 17 A1 0.09940 -0.09344 0.00000 0.08277 18 A2 -0.03301 0.04124 0.00000 0.08639 19 A3 -0.01878 0.05094 0.00000 0.08711 20 A4 0.01867 0.00188 0.00000 0.08766 21 A5 0.02326 -0.11950 0.00000 0.09656 22 A6 -0.02189 0.01480 0.00001 0.10251 23 A7 0.00620 0.02459 0.00000 0.14963 24 A8 -0.00668 0.00083 0.00000 0.15025 25 A9 0.00521 -0.02534 0.00000 0.15829 26 A10 -0.14256 0.09798 0.00000 0.16000 27 A11 0.04510 -0.04158 0.00000 0.19245 28 A12 0.01301 -0.03954 0.00000 0.27441 29 A13 -0.02850 -0.00080 -0.00001 0.34435 30 A14 0.02259 0.08851 0.00000 0.34436 31 A15 0.02062 -0.01344 0.00000 0.34437 32 A16 -0.11652 0.09528 0.00000 0.34441 33 A17 0.01391 0.09045 0.00000 0.34442 34 A18 -0.03636 -0.00056 0.00001 0.34449 35 A19 0.01196 -0.03883 0.00000 0.34542 36 A20 0.04216 -0.04171 0.00000 0.34600 37 A21 0.01901 -0.01365 -0.00002 0.34699 38 A22 0.00036 0.02626 0.00001 0.36290 39 A23 0.00800 -0.02707 0.00002 0.38685 40 A24 -0.00413 0.00129 -0.00003 0.40414 41 A25 0.08897 -0.09309 0.00000 0.41121 42 A26 0.01837 -0.11871 0.00014 0.50197 43 A27 0.03322 0.00104 0.000001000.00000 44 A28 -0.01639 0.05076 0.000001000.00000 45 A29 -0.03608 0.04116 0.000001000.00000 46 A30 -0.02052 0.01494 0.000001000.00000 47 D1 0.09733 -0.06702 0.000001000.00000 48 D2 0.08211 -0.06164 0.000001000.00000 49 D3 0.17475 -0.11072 0.000001000.00000 50 D4 0.15952 -0.10534 0.000001000.00000 51 D5 0.01660 0.11393 0.000001000.00000 52 D6 0.00137 0.11930 0.000001000.00000 53 D7 0.00331 0.00081 0.000001000.00000 54 D8 0.00029 -0.00225 0.000001000.00000 55 D9 0.01315 0.00941 0.000001000.00000 56 D10 -0.00791 -0.00810 0.000001000.00000 57 D11 -0.01094 -0.01116 0.000001000.00000 58 D12 0.00193 0.00050 0.000001000.00000 59 D13 0.00699 0.00378 0.000001000.00000 60 D14 0.00397 0.00072 0.000001000.00000 61 D15 0.01683 0.01238 0.000001000.00000 62 D16 0.02042 -0.03074 0.000001000.00000 63 D17 0.13462 -0.07880 0.000001000.00000 64 D18 -0.03351 0.11987 0.000001000.00000 65 D19 0.03322 -0.03079 0.000001000.00000 66 D20 0.14743 -0.07885 0.000001000.00000 67 D21 -0.02070 0.11982 0.000001000.00000 68 D22 0.00124 0.00175 0.000001000.00000 69 D23 -0.00165 0.00333 0.000001000.00000 70 D24 0.01666 0.00990 0.000001000.00000 71 D25 -0.01802 -0.00529 0.000001000.00000 72 D26 -0.02091 -0.00371 0.000001000.00000 73 D27 -0.00260 0.00287 0.000001000.00000 74 D28 0.00487 0.00103 0.000001000.00000 75 D29 0.00198 0.00261 0.000001000.00000 76 D30 0.02029 0.00918 0.000001000.00000 77 D31 -0.02206 0.02982 0.000001000.00000 78 D32 -0.03399 0.02862 0.000001000.00000 79 D33 0.02698 -0.12170 0.000001000.00000 80 D34 0.01505 -0.12291 0.000001000.00000 81 D35 -0.12915 0.07623 0.000001000.00000 82 D36 -0.14108 0.07502 0.000001000.00000 83 D37 -0.08595 0.06404 0.000001000.00000 84 D38 -0.01644 -0.11584 0.000001000.00000 85 D39 -0.17269 0.10857 0.000001000.00000 86 D40 -0.07155 0.05947 0.000001000.00000 87 D41 -0.00204 -0.12040 0.000001000.00000 88 D42 -0.15829 0.10400 0.000001000.00000 RFO step: Lambda0=3.314495900D-11 Lambda=-9.05999607D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052499 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00006 0.00000 0.00018 0.00018 2.61060 R2 4.04410 0.00000 0.00000 0.00006 0.00006 4.04416 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.61045 0.00006 0.00000 0.00014 0.00014 2.61059 R6 2.03402 0.00001 0.00000 0.00003 0.00003 2.03405 R7 4.04403 0.00000 0.00000 0.00014 0.00014 4.04417 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61038 0.00009 0.00000 0.00026 0.00026 2.61065 R11 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R12 2.02942 0.00001 0.00000 0.00003 0.00003 2.02946 R13 2.61043 0.00007 0.00000 0.00015 0.00015 2.61058 R14 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R15 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00006 0.00006 1.80447 A2 2.08816 0.00000 0.00000 -0.00011 -0.00011 2.08805 A3 2.07437 0.00000 0.00000 0.00008 0.00008 2.07445 A4 1.76409 -0.00001 0.00000 0.00002 0.00002 1.76410 A5 1.59500 0.00001 0.00000 0.00002 0.00002 1.59502 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A8 2.04989 0.00000 0.00000 -0.00004 -0.00004 2.04985 A9 2.04984 0.00000 0.00000 0.00003 0.00003 2.04988 A10 1.80445 0.00000 0.00000 -0.00005 -0.00005 1.80440 A11 2.08803 0.00000 0.00000 0.00011 0.00011 2.08814 A12 2.07447 0.00000 0.00000 -0.00009 -0.00009 2.07438 A13 1.76395 0.00000 0.00000 0.00004 0.00004 1.76399 A14 1.59511 0.00000 0.00000 0.00007 0.00007 1.59518 A15 2.00169 0.00000 0.00000 -0.00006 -0.00006 2.00163 A16 1.80447 -0.00001 0.00000 0.00000 0.00000 1.80447 A17 1.59513 0.00001 0.00000 -0.00012 -0.00012 1.59501 A18 1.76391 0.00000 0.00000 0.00023 0.00023 1.76414 A19 2.07441 0.00000 0.00000 0.00009 0.00009 2.07449 A20 2.08807 0.00000 0.00000 -0.00004 -0.00004 2.08803 A21 2.00170 -0.00001 0.00000 -0.00010 -0.00010 2.00160 A22 2.12387 0.00000 0.00000 0.00001 0.00001 2.12388 A23 2.04984 0.00001 0.00000 0.00004 0.00004 2.04988 A24 2.04991 0.00000 0.00000 -0.00007 -0.00007 2.04984 A25 1.80449 -0.00001 0.00000 -0.00008 -0.00008 1.80441 A26 1.59493 0.00001 0.00000 0.00016 0.00016 1.59509 A27 1.76417 0.00000 0.00000 -0.00015 -0.00015 1.76403 A28 2.07442 0.00000 0.00000 -0.00004 -0.00004 2.07438 A29 2.08806 0.00000 0.00000 0.00008 0.00008 2.08814 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13019 0.00001 0.00000 -0.00036 -0.00036 1.12984 D2 -1.63802 0.00000 0.00000 -0.00035 -0.00035 -1.63838 D3 3.07204 0.00000 0.00000 -0.00034 -0.00034 3.07170 D4 0.30383 0.00000 0.00000 -0.00034 -0.00034 0.30348 D5 -0.60079 0.00000 0.00000 -0.00045 -0.00045 -0.60124 D6 2.91418 -0.00001 0.00000 -0.00045 -0.00045 2.91374 D7 -0.00031 0.00000 0.00000 0.00081 0.00081 0.00050 D8 -2.09698 0.00000 0.00000 0.00081 0.00081 -2.09617 D9 2.17043 0.00000 0.00000 0.00080 0.00080 2.17123 D10 -2.17108 0.00000 0.00000 0.00090 0.00090 -2.17018 D11 2.01543 0.00000 0.00000 0.00091 0.00091 2.01634 D12 -0.00034 0.00000 0.00000 0.00089 0.00089 0.00055 D13 2.09633 0.00000 0.00000 0.00091 0.00091 2.09724 D14 -0.00035 0.00000 0.00000 0.00091 0.00091 0.00056 D15 -2.01612 0.00000 0.00000 0.00090 0.00090 -2.01522 D16 -1.12993 -0.00001 0.00000 -0.00039 -0.00039 -1.13032 D17 -3.07158 -0.00001 0.00000 -0.00046 -0.00046 -3.07204 D18 0.60124 -0.00001 0.00000 -0.00036 -0.00036 0.60088 D19 1.63829 0.00000 0.00000 -0.00040 -0.00040 1.63789 D20 -0.30335 -0.00001 0.00000 -0.00047 -0.00047 -0.30383 D21 -2.91372 0.00000 0.00000 -0.00037 -0.00037 -2.91410 D22 -0.00027 0.00000 0.00000 0.00080 0.00080 0.00053 D23 2.09645 0.00000 0.00000 0.00086 0.00086 2.09731 D24 -2.17091 0.00000 0.00000 0.00076 0.00076 -2.17015 D25 2.17031 0.00000 0.00000 0.00093 0.00093 2.17124 D26 -2.01615 0.00000 0.00000 0.00098 0.00098 -2.01517 D27 -0.00032 0.00000 0.00000 0.00088 0.00088 0.00056 D28 -2.09705 0.00000 0.00000 0.00088 0.00088 -2.09617 D29 -0.00033 0.00000 0.00000 0.00094 0.00094 0.00061 D30 2.01550 0.00000 0.00000 0.00084 0.00084 2.01634 D31 1.13013 0.00001 0.00000 -0.00033 -0.00033 1.12980 D32 -1.63813 0.00001 0.00000 -0.00030 -0.00030 -1.63843 D33 -0.60105 0.00001 0.00000 -0.00022 -0.00022 -0.60127 D34 2.91387 0.00000 0.00000 -0.00018 -0.00018 2.91368 D35 3.07177 0.00001 0.00000 -0.00007 -0.00007 3.07170 D36 0.30351 0.00001 0.00000 -0.00004 -0.00004 0.30347 D37 -1.12985 -0.00001 0.00000 -0.00043 -0.00043 -1.13028 D38 0.60111 0.00000 0.00000 -0.00029 -0.00029 0.60081 D39 -3.07182 0.00000 0.00000 -0.00023 -0.00023 -3.07205 D40 1.63839 0.00000 0.00000 -0.00044 -0.00044 1.63796 D41 -2.91383 0.00000 0.00000 -0.00031 -0.00031 -2.91413 D42 -0.30357 0.00000 0.00000 -0.00024 -0.00024 -0.30381 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-4.528634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.14 3.8198 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5481 3.362 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 56.2246 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6427 121.8701 112.9112 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8528 121.6516 113.0432 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0746 106.92 111.4155 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3865 107.3175 112.9151 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6866 116.4778 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6888 125.2867 125.2867 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 118.9815 115.7271 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4474 115.7271 118.9815 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3875 112.672 61.0378 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6351 109.7814 121.8701 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8585 109.7419 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0668 108.1899 98.0317 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3928 109.6058 111.956 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6885 106.6601 116.4778 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3885 100.0 61.0378 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 112.9151 111.956 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0647 111.4155 98.0317 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8548 113.0432 121.6516 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6379 112.9112 121.8701 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6891 106.6601 116.4778 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6887 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 115.7271 118.9815 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4509 118.9815 115.7271 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3894 58.9251 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3827 110.0342 112.9151 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0796 101.7994 111.4155 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8555 121.6516 113.0432 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6372 121.8701 112.9112 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6866 116.4778 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7553 89.7667 118.5281 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8517 -89.4131 -60.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.015 179.564 -122.9796 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.408 0.3843 57.8168 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4226 -0.714 -1.7805 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9704 -179.8938 179.016 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0175 -2.7715 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1483 -118.3907 -120.4014 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3564 117.4853 119.5895 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3935 -120.19 -119.5895 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4756 124.1909 120.009 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0197 0.0669 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1109 114.148 120.4014 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0199 -1.4711 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5153 -125.5952 -120.009 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7403 -118.5281 -98.5416 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9884 120.8236 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4485 3.9021 0.714 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8672 60.6754 80.6381 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3809 -59.9729 -0.3843 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.944 -176.8944 179.8938 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0157 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1176 120.4014 115.0587 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3837 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3496 121.5559 122.0966 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5171 -118.0427 -122.8446 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0184 1.9664 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1524 -122.5067 -115.0587 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0191 -2.1053 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4797 117.9038 122.8446 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7518 118.5281 98.5416 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.858 -60.6754 -80.6381 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4379 -1.7805 -0.714 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9523 179.016 -179.8938 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9993 -122.9796 179.564 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3896 57.8168 0.3843 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7359 -94.9316 -118.5281 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.441 0.714 1.7805 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0023 -179.564 122.9796 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8731 84.2481 60.6754 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.95 179.8938 -179.016 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3933 -0.3843 -57.8168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739072 -2.568553 0.284259 2 6 0 -1.434626 -1.427654 -0.066096 3 6 0 -0.813625 -0.360916 -0.686315 4 6 0 0.568492 0.335452 0.791675 5 6 0 0.360394 -0.522867 1.853806 6 6 0 0.642664 -1.872020 1.762582 7 1 0 -1.239649 -3.351578 0.822435 8 1 0 -2.359136 -1.232256 0.449313 9 1 0 -0.334905 -0.211713 2.614266 10 1 0 1.479141 -2.187562 1.166954 11 1 0 0.408294 -2.520477 2.585929 12 1 0 0.063887 -2.900655 -0.347394 13 1 0 -1.370909 0.535158 -0.885855 14 1 0 -0.015544 -0.556433 -1.378315 15 1 0 1.400351 0.156603 0.135882 16 1 0 0.277679 1.365756 0.876610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.412723 1.381391 0.000000 4 C 3.224971 2.802997 2.140007 0.000000 5 C 2.803057 2.779705 2.802991 1.381354 0.000000 6 C 2.140044 2.802973 3.225106 2.412695 1.381380 7 H 1.073936 2.128142 3.376667 4.106642 3.409613 8 H 2.106547 1.076358 2.106535 3.338552 3.141922 9 H 3.338708 3.142012 3.338452 2.106503 1.076362 10 H 2.417596 3.253907 3.468143 2.708453 2.120040 11 H 2.572245 3.409377 4.106625 3.376587 2.128084 12 H 1.074254 2.120000 2.708352 3.467634 3.253777 13 H 3.376597 2.128073 1.073932 2.572016 3.409189 14 H 2.708555 2.120079 1.074255 2.417728 3.254083 15 H 3.467798 3.253884 2.417752 1.074263 2.120013 16 H 4.106513 3.409373 2.571979 1.073924 2.128063 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338380 2.425695 0.000000 9 H 2.106567 3.726656 3.134651 0.000000 10 H 1.074259 2.977489 4.019949 3.047860 0.000000 11 H 1.073930 2.552715 3.726031 2.425600 1.808600 12 H 2.417657 1.808601 3.047842 4.020058 2.191961 13 H 4.106483 4.247611 2.425495 3.725851 4.444099 14 H 3.468319 3.762256 3.047849 4.020139 3.372397 15 H 2.708423 4.443905 4.020064 3.047812 2.562114 16 H 3.376589 4.955649 3.726264 2.425513 3.762164 11 12 13 14 15 11 H 0.000000 12 H 2.977840 0.000000 13 H 4.955376 3.762099 0.000000 14 H 4.444360 2.562125 1.808618 0.000000 15 H 3.762136 3.371426 2.977773 2.192252 0.000000 16 H 4.247544 4.443664 2.552258 2.977495 1.808625 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 -1.069889 1.206451 0.178435 2 6 0 -1.389839 0.000194 -0.413822 3 6 0 -1.070158 -1.206272 0.178197 4 6 0 1.069849 -1.206423 0.178466 5 6 0 1.389866 -0.000202 -0.413785 6 6 0 1.070156 1.206272 0.178174 7 1 0 -1.276165 2.124018 -0.340082 8 1 0 -1.567249 0.000298 -1.475459 9 1 0 1.567403 -0.000395 -1.475405 10 1 0 1.096215 1.281126 1.249505 11 1 0 1.276550 2.123605 -0.340697 12 1 0 -1.095746 1.280936 1.249792 13 1 0 -1.276303 -2.123594 -0.340797 14 1 0 -1.096409 -1.281189 1.249515 15 1 0 1.095843 -1.280988 1.249823 16 1 0 1.275955 -2.123939 -0.340182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352446 3.7586266 2.3801526 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03912 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61205 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52289 -0.50445 -0.48519 Alpha occ. eigenvalues -- -0.47661 -0.31347 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17066 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35699 0.37643 0.38691 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43031 0.48107 0.53555 Alpha virt. eigenvalues -- 0.59318 0.63310 0.84105 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96899 0.98632 1.00487 1.01014 1.07042 Alpha virt. eigenvalues -- 1.08306 1.09478 1.12984 1.16179 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31752 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37361 1.40831 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47396 1.61228 1.78587 Alpha virt. eigenvalues -- 1.84866 1.86656 1.97394 2.11061 2.63463 Alpha virt. eigenvalues -- 2.69567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342096 0.439219 -0.105807 -0.020016 -0.032979 0.081186 2 C 0.439219 5.281966 0.439212 -0.032986 -0.085995 -0.032983 3 C -0.105807 0.439212 5.342131 0.081192 -0.032987 -0.020016 4 C -0.020016 -0.032986 0.081192 5.342125 0.439200 -0.105814 5 C -0.032979 -0.085995 -0.032987 0.439200 5.281986 0.439225 6 C 0.081186 -0.032983 -0.020016 -0.105814 0.439225 5.342105 7 H 0.392464 -0.044227 0.003247 0.000120 0.000417 -0.009490 8 H -0.043473 0.407764 -0.043476 0.000475 -0.000293 0.000473 9 H 0.000474 -0.000294 0.000474 -0.043480 0.407766 -0.043469 10 H -0.016290 -0.000076 0.000332 0.000911 -0.054311 0.395194 11 H -0.009487 0.000417 0.000120 0.003248 -0.044237 0.392466 12 H 0.395196 -0.054319 0.000912 0.000333 -0.000075 -0.016290 13 H 0.003248 -0.044242 0.392465 -0.009493 0.000418 0.000120 14 H 0.000910 -0.054300 0.395192 -0.016281 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016284 0.395197 -0.054313 0.000911 16 H 0.000120 0.000418 -0.009495 0.392467 -0.044240 0.003248 7 8 9 10 11 12 1 C 0.392464 -0.043473 0.000474 -0.016290 -0.009487 0.395196 2 C -0.044227 0.407764 -0.000294 -0.000076 0.000417 -0.054319 3 C 0.003247 -0.043476 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000475 -0.043480 0.000911 0.003248 0.000333 5 C 0.000417 -0.000293 0.407766 -0.054311 -0.044237 -0.000075 6 C -0.009490 0.000473 -0.043469 0.395194 0.392466 -0.016290 7 H 0.468326 -0.002370 -0.000007 0.000226 -0.000080 -0.023482 8 H -0.002370 0.469746 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469748 0.002374 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477437 -0.023483 -0.001577 11 H -0.000080 -0.000007 -0.002371 -0.023483 0.468342 0.000227 12 H -0.023482 0.002375 -0.000006 -0.001577 0.000227 0.477449 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000910 0.000332 0.000120 2 C -0.044242 -0.054300 -0.000076 0.000418 3 C 0.392465 0.395192 -0.016284 -0.009495 4 C -0.009493 -0.016281 0.395197 0.392467 5 C 0.000418 -0.000075 -0.054313 -0.044240 6 C 0.000120 0.000332 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468343 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477413 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477431 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468334 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219497 3 C -0.427212 4 C -0.427198 5 C -0.219507 6 C -0.427197 7 H 0.214950 8 H 0.208762 9 H 0.208760 10 H 0.217625 11 H 0.214939 12 H 0.217616 13 H 0.214948 14 H 0.217631 15 H 0.217620 16 H 0.214954 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010735 3 C 0.005367 4 C 0.005375 5 C -0.010748 6 C 0.005367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8219 YY= -35.7152 ZZ= -36.1433 XY= 0.0007 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9284 YY= 3.1782 ZZ= 2.7502 XY= 0.0007 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0006 ZZZ= 1.4135 XYY= -0.0002 XXY= 0.0013 XXZ= -2.2514 XZZ= 0.0001 YZZ= -0.0010 YYZ= -1.4214 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1919 YYYY= -307.7682 ZZZZ= -89.1332 XXXY= 0.0046 XXXZ= -0.0021 YYYX= -0.0019 YYYZ= 0.0012 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -116.4755 XXZZ= -75.9979 YYZZ= -68.2252 XXYZ= -0.0015 YYXZ= -0.0003 ZZXY= 0.0024 N-N= 2.288347802307D+02 E-N=-9.960156961774D+02 KE= 2.312142703489D+02 1|1|UNPC-CHWS-LAP89|FTS|RHF|3-21G|C6H10|XT810|25-Oct-2012|0||# opt=qst 2 freq hf/3-21g geom=connectivity||reactant_boat_optfre||0,1|C,-0.7390 721078,-2.5685525121,0.2842589027|C,-1.4346256286,-1.4276538426,-0.066 09634|C,-0.8136253806,-0.360915743,-0.6863146405|C,0.5684919829,0.3354 519774,0.7916747062|C,0.3603937693,-0.5228674864,1.8538057745|C,0.6426 639778,-1.8720203362,1.7625818064|H,-1.2396490114,-3.3515777297,0.8224 351109|H,-2.3591363922,-1.2322563822,0.4493132373|H,-0.3349048216,-0.2 117134186,2.6142655744|H,1.4791406709,-2.1875619995,1.1669541013|H,0.4 082935526,-2.5204767674,2.5859288594|H,0.0638874596,-2.9006546303,-0.3 473936958|H,-1.3709086095,0.5351584066,-0.8858553158|H,-0.0155444236,- 0.5564326292,-1.3783146297|H,1.4003514964,0.1566028444,0.1358815794|H, 0.2776792158,1.3657558288,0.876610349||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6028025|RMSD=6.205e-009|RMSF=2.531e-005|Dipole=0.0475019,- 0.0148102,-0.0374264|Quadrupole=-0.6457774,1.6279033,-0.9821259,-1.365 0895,-2.8739705,-1.5673725|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 15:28:16 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\boat&chair\product_optfre.chk -------------------- reactant_boat_optfre -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7390721078,-2.5685525121,0.2842589027 C,0,-1.4346256286,-1.4276538426,-0.06609634 C,0,-0.8136253806,-0.360915743,-0.6863146405 C,0,0.5684919829,0.3354519774,0.7916747062 C,0,0.3603937693,-0.5228674864,1.8538057745 C,0,0.6426639778,-1.8720203362,1.7625818064 H,0,-1.2396490114,-3.3515777297,0.8224351109 H,0,-2.3591363922,-1.2322563822,0.4493132373 H,0,-0.3349048216,-0.2117134186,2.6142655744 H,0,1.4791406709,-2.1875619995,1.1669541013 H,0,0.4082935526,-2.5204767674,2.5859288594 H,0,0.0638874596,-2.9006546303,-0.3473936958 H,0,-1.3709086095,0.5351584066,-0.8858553158 H,0,-0.0155444236,-0.5564326292,-1.3783146297 H,0,1.4003514964,0.1566028444,0.1358815794 H,0,0.2776792158,1.3657558288,0.876610349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3849 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6427 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8528 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0746 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3865 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6866 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6888 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3875 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6351 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8585 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0668 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3928 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6885 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3885 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.394 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0647 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8548 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6379 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6891 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4472 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4509 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3894 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3827 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0796 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8555 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6372 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6866 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7553 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8517 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.015 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.408 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4226 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9704 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0175 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1483 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3564 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3935 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4756 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0197 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1109 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0199 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5153 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7403 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9884 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4485 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8672 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3809 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.944 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0157 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1176 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3837 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3496 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5171 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0184 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1524 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0191 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4797 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7518 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.858 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4379 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9523 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9993 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3896 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7359 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.441 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0023 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8731 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.95 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739072 -2.568553 0.284259 2 6 0 -1.434626 -1.427654 -0.066096 3 6 0 -0.813625 -0.360916 -0.686315 4 6 0 0.568492 0.335452 0.791675 5 6 0 0.360394 -0.522867 1.853806 6 6 0 0.642664 -1.872020 1.762582 7 1 0 -1.239649 -3.351578 0.822435 8 1 0 -2.359136 -1.232256 0.449313 9 1 0 -0.334905 -0.211713 2.614266 10 1 0 1.479141 -2.187562 1.166954 11 1 0 0.408294 -2.520477 2.585929 12 1 0 0.063887 -2.900655 -0.347394 13 1 0 -1.370909 0.535158 -0.885855 14 1 0 -0.015544 -0.556433 -1.378315 15 1 0 1.400351 0.156603 0.135882 16 1 0 0.277679 1.365756 0.876610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.412723 1.381391 0.000000 4 C 3.224971 2.802997 2.140007 0.000000 5 C 2.803057 2.779705 2.802991 1.381354 0.000000 6 C 2.140044 2.802973 3.225106 2.412695 1.381380 7 H 1.073936 2.128142 3.376667 4.106642 3.409613 8 H 2.106547 1.076358 2.106535 3.338552 3.141922 9 H 3.338708 3.142012 3.338452 2.106503 1.076362 10 H 2.417596 3.253907 3.468143 2.708453 2.120040 11 H 2.572245 3.409377 4.106625 3.376587 2.128084 12 H 1.074254 2.120000 2.708352 3.467634 3.253777 13 H 3.376597 2.128073 1.073932 2.572016 3.409189 14 H 2.708555 2.120079 1.074255 2.417728 3.254083 15 H 3.467798 3.253884 2.417752 1.074263 2.120013 16 H 4.106513 3.409373 2.571979 1.073924 2.128063 6 7 8 9 10 6 C 0.000000 7 H 2.572172 0.000000 8 H 3.338380 2.425695 0.000000 9 H 2.106567 3.726656 3.134651 0.000000 10 H 1.074259 2.977489 4.019949 3.047860 0.000000 11 H 1.073930 2.552715 3.726031 2.425600 1.808600 12 H 2.417657 1.808601 3.047842 4.020058 2.191961 13 H 4.106483 4.247611 2.425495 3.725851 4.444099 14 H 3.468319 3.762256 3.047849 4.020139 3.372397 15 H 2.708423 4.443905 4.020064 3.047812 2.562114 16 H 3.376589 4.955649 3.726264 2.425513 3.762164 11 12 13 14 15 11 H 0.000000 12 H 2.977840 0.000000 13 H 4.955376 3.762099 0.000000 14 H 4.444360 2.562125 1.808618 0.000000 15 H 3.762136 3.371426 2.977773 2.192252 0.000000 16 H 4.247544 4.443664 2.552258 2.977495 1.808625 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 -1.069889 1.206451 0.178435 2 6 0 -1.389839 0.000194 -0.413822 3 6 0 -1.070158 -1.206272 0.178197 4 6 0 1.069849 -1.206423 0.178466 5 6 0 1.389866 -0.000202 -0.413785 6 6 0 1.070156 1.206272 0.178174 7 1 0 -1.276165 2.124018 -0.340082 8 1 0 -1.567249 0.000298 -1.475459 9 1 0 1.567403 -0.000395 -1.475405 10 1 0 1.096215 1.281126 1.249505 11 1 0 1.276550 2.123605 -0.340697 12 1 0 -1.095746 1.280936 1.249792 13 1 0 -1.276303 -2.123594 -0.340797 14 1 0 -1.096409 -1.281189 1.249515 15 1 0 1.095843 -1.280988 1.249823 16 1 0 1.275955 -2.123939 -0.340182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352446 3.7586266 2.3801526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8347802307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\boat&chair\product_optfre.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802453 A.U. after 1 cycles Convg = 0.1686D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03912 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77583 -0.72505 -0.66474 -0.62741 -0.61205 Alpha occ. eigenvalues -- -0.56349 -0.54066 -0.52289 -0.50445 -0.48519 Alpha occ. eigenvalues -- -0.47661 -0.31347 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17066 0.26438 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31834 0.34070 0.35699 0.37643 0.38691 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43031 0.48107 0.53555 Alpha virt. eigenvalues -- 0.59318 0.63310 0.84105 0.87176 0.96816 Alpha virt. eigenvalues -- 0.96899 0.98632 1.00487 1.01014 1.07042 Alpha virt. eigenvalues -- 1.08306 1.09478 1.12984 1.16179 1.18653 Alpha virt. eigenvalues -- 1.25691 1.25785 1.31752 1.32585 1.32653 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37361 1.40831 1.41338 Alpha virt. eigenvalues -- 1.43862 1.46685 1.47396 1.61228 1.78587 Alpha virt. eigenvalues -- 1.84866 1.86656 1.97394 2.11061 2.63463 Alpha virt. eigenvalues -- 2.69567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342096 0.439219 -0.105807 -0.020016 -0.032979 0.081186 2 C 0.439219 5.281966 0.439212 -0.032986 -0.085995 -0.032983 3 C -0.105807 0.439212 5.342131 0.081192 -0.032987 -0.020016 4 C -0.020016 -0.032986 0.081192 5.342125 0.439200 -0.105814 5 C -0.032979 -0.085995 -0.032987 0.439200 5.281987 0.439225 6 C 0.081186 -0.032983 -0.020016 -0.105814 0.439225 5.342105 7 H 0.392464 -0.044227 0.003247 0.000120 0.000417 -0.009490 8 H -0.043473 0.407764 -0.043476 0.000475 -0.000293 0.000473 9 H 0.000474 -0.000294 0.000474 -0.043480 0.407766 -0.043469 10 H -0.016290 -0.000076 0.000332 0.000911 -0.054311 0.395194 11 H -0.009487 0.000417 0.000120 0.003248 -0.044237 0.392466 12 H 0.395196 -0.054319 0.000912 0.000333 -0.000075 -0.016290 13 H 0.003248 -0.044242 0.392465 -0.009493 0.000418 0.000120 14 H 0.000910 -0.054300 0.395192 -0.016281 -0.000075 0.000332 15 H 0.000332 -0.000076 -0.016284 0.395197 -0.054313 0.000911 16 H 0.000120 0.000418 -0.009495 0.392467 -0.044240 0.003248 7 8 9 10 11 12 1 C 0.392464 -0.043473 0.000474 -0.016290 -0.009487 0.395196 2 C -0.044227 0.407764 -0.000294 -0.000076 0.000417 -0.054319 3 C 0.003247 -0.043476 0.000474 0.000332 0.000120 0.000912 4 C 0.000120 0.000475 -0.043480 0.000911 0.003248 0.000333 5 C 0.000417 -0.000293 0.407766 -0.054311 -0.044237 -0.000075 6 C -0.009490 0.000473 -0.043469 0.395194 0.392466 -0.016290 7 H 0.468326 -0.002370 -0.000007 0.000226 -0.000080 -0.023482 8 H -0.002370 0.469746 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469748 0.002374 -0.002371 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477437 -0.023483 -0.001577 11 H -0.000080 -0.000007 -0.002371 -0.023483 0.468342 0.000227 12 H -0.023482 0.002375 -0.000006 -0.001577 0.000227 0.477449 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002375 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000910 0.000332 0.000120 2 C -0.044242 -0.054300 -0.000076 0.000418 3 C 0.392465 0.395192 -0.016284 -0.009495 4 C -0.009493 -0.016281 0.395197 0.392467 5 C 0.000418 -0.000075 -0.054313 -0.044240 6 C 0.000120 0.000332 0.000911 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002371 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468343 -0.023481 0.000226 -0.000081 14 H -0.023481 0.477413 -0.001576 0.000226 15 H 0.000226 -0.001576 0.477431 -0.023479 16 H -0.000081 0.000226 -0.023479 0.468334 Mulliken atomic charges: 1 1 C -0.427193 2 C -0.219497 3 C -0.427212 4 C -0.427198 5 C -0.219507 6 C -0.427197 7 H 0.214950 8 H 0.208762 9 H 0.208760 10 H 0.217625 11 H 0.214939 12 H 0.217616 13 H 0.214948 14 H 0.217631 15 H 0.217620 16 H 0.214954 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010735 3 C 0.005367 4 C 0.005375 5 C -0.010748 6 C 0.005367 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064416 2 C -0.168851 3 C 0.064348 4 C 0.064416 5 C -0.168862 6 C 0.064379 7 H 0.004929 8 H 0.022880 9 H 0.022877 10 H 0.003684 11 H 0.004903 12 H 0.003674 13 H 0.004914 14 H 0.003692 15 H 0.003676 16 H 0.004923 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073020 2 C -0.145970 3 C 0.072953 4 C 0.073015 5 C -0.145985 6 C 0.072967 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8219 YY= -35.7152 ZZ= -36.1433 XY= 0.0007 XZ= -0.0003 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9284 YY= 3.1782 ZZ= 2.7502 XY= 0.0007 XZ= -0.0003 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0006 ZZZ= 1.4135 XYY= -0.0002 XXY= 0.0013 XXZ= -2.2514 XZZ= 0.0001 YZZ= -0.0010 YYZ= -1.4214 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1919 YYYY= -307.7682 ZZZZ= -89.1332 XXXY= 0.0046 XXXZ= -0.0021 YYYX= -0.0019 YYYZ= 0.0012 ZZZX= -0.0004 ZZZY= 0.0002 XXYY= -116.4755 XXZZ= -75.9979 YYZZ= -68.2252 XXYZ= -0.0015 YYXZ= -0.0003 ZZXY= 0.0024 N-N= 2.288347802307D+02 E-N=-9.960156962826D+02 KE= 2.312142703857D+02 Exact polarizability: 63.749 0.002 74.234 -0.001 0.000 50.332 Approx polarizability: 59.558 0.003 74.154 -0.001 0.000 47.592 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8385 -6.9360 -4.5623 -2.3916 -0.0009 -0.0006 Low frequencies --- -0.0003 155.1149 381.9679 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.8385 155.1149 381.9679 Red. masses -- 8.4530 2.2250 5.3904 Frc consts -- 3.5128 0.0315 0.4634 IR Inten -- 1.6146 0.0000 0.0606 Raman Activ -- 26.9869 0.1943 42.1158 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.1978 441.7831 459.1722 Red. masses -- 4.5463 2.1412 2.1547 Frc consts -- 0.4183 0.2462 0.2677 IR Inten -- 0.0000 12.2176 0.0037 Raman Activ -- 21.0856 18.1714 1.7943 Depolar (P) -- 0.7500 0.7500 0.1168 Depolar (U) -- 0.8571 0.8571 0.2092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.04 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.04 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.13 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.21 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.13 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.21 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7476 494.1774 858.4535 Red. masses -- 1.7180 1.8145 1.4367 Frc consts -- 0.2140 0.2611 0.6238 IR Inten -- 2.7589 0.0415 0.1278 Raman Activ -- 0.6508 8.2016 5.1424 Depolar (P) -- 0.7497 0.1987 0.7301 Depolar (U) -- 0.8569 0.3316 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.04 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 -0.03 -0.01 4 6 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 0.05 0.09 -0.02 0.00 0.04 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.14 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 -0.01 16 1 0.03 -0.04 0.27 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.5173 872.0518 886.1275 Red. masses -- 1.2601 1.4578 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.8801 71.7771 7.4167 Raman Activ -- 1.1330 6.2490 0.6276 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.01 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2854 1085.2927 1105.9548 Red. masses -- 1.2294 1.0423 1.8266 Frc consts -- 0.6975 0.7234 1.3163 IR Inten -- 0.0000 0.0000 2.6472 Raman Activ -- 0.7781 3.8279 7.1159 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3718 1131.2594 1160.7491 Red. masses -- 1.0767 1.9121 1.2596 Frc consts -- 0.7948 1.4417 0.9999 IR Inten -- 0.2040 26.5390 0.1526 Raman Activ -- 0.0001 0.1142 19.3156 Depolar (P) -- 0.7376 0.7500 0.3197 Depolar (U) -- 0.8490 0.8571 0.4845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5884 1188.2770 1198.1904 Red. masses -- 1.2213 1.2191 1.2364 Frc consts -- 0.9726 1.0142 1.0458 IR Inten -- 31.4586 0.0000 0.0000 Raman Activ -- 2.9753 5.4316 6.9370 Depolar (P) -- 0.7500 0.1498 0.7500 Depolar (U) -- 0.8571 0.2606 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5421 1396.7225 1403.2046 Red. masses -- 1.2707 1.4483 2.0927 Frc consts -- 1.1116 1.6647 2.4277 IR Inten -- 20.3602 3.5317 2.1028 Raman Activ -- 3.2456 7.0435 2.6119 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.10 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.7574 1423.7573 1583.1103 Red. masses -- 1.8757 1.3462 1.3350 Frc consts -- 2.2213 1.6078 1.9712 IR Inten -- 0.1068 0.0000 10.4218 Raman Activ -- 9.9379 8.8541 0.0184 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0957 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.05 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.03 -0.20 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.03 0.20 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.8160 1671.5012 1687.2000 Red. masses -- 1.1980 1.2693 1.4657 Frc consts -- 1.8066 2.0894 2.4583 IR Inten -- 0.0000 0.5773 1.1751 Raman Activ -- 9.3267 3.5403 21.7076 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.01 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.01 0.09 -0.04 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.05 0.01 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.01 -0.12 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.22 0.01 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.22 0.01 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.06 -0.18 0.02 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.01 -0.12 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.06 -0.18 0.02 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.05 -0.13 0.38 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.11 -0.44 -0.07 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.11 -0.44 -0.07 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.05 -0.13 0.38 31 32 33 A A A Frequencies -- 1687.2161 1747.8217 3302.0552 Red. masses -- 1.2703 2.8585 1.0706 Frc consts -- 2.1306 5.1450 6.8778 IR Inten -- 7.3438 0.0000 0.3226 Raman Activ -- 12.2498 22.2832 20.5091 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.03 0.02 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.03 -0.03 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.03 -0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.03 0.02 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.08 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.17 0.40 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.08 0.03 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.08 0.03 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.09 0.41 -0.08 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 0.01 0.17 0.40 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.09 0.41 -0.08 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.03 -0.12 0.22 -0.01 0.00 0.20 0.05 0.22 0.13 14 1 -0.03 -0.19 -0.04 -0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 0.03 -0.19 -0.04 -0.01 0.30 0.08 0.00 -0.01 0.19 16 1 -0.03 -0.12 0.22 -0.01 0.00 -0.20 0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7859 3307.3837 3308.9367 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8061 6.9703 6.9396 IR Inten -- 0.0000 27.4756 31.1600 Raman Activ -- 26.9151 77.4171 2.3056 Depolar (P) -- 0.7500 0.7027 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.16 0.10 8 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.42 9 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.16 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4384 3324.5825 3379.7493 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8454 6.9319 7.5042 IR Inten -- 30.9068 1.1048 0.0000 Raman Activ -- 0.2611 361.9805 23.5495 Depolar (P) -- 0.7500 0.0786 0.7500 Depolar (U) -- 0.8571 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.06 0.29 -0.17 0.05 -0.26 0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 11 1 0.06 0.29 -0.17 -0.05 -0.26 0.15 -0.07 -0.34 0.19 12 1 0.00 0.02 0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 13 1 0.06 0.29 0.17 0.05 0.26 0.15 0.07 0.34 0.19 14 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 15 1 0.00 0.02 -0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 16 1 -0.06 0.29 0.17 -0.05 0.26 0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8549 3396.7804 3403.6075 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5728 7.6027 IR Inten -- 1.5955 12.5918 40.1049 Raman Activ -- 36.0719 92.1107 97.8242 Depolar (P) -- 0.7500 0.7500 0.6023 Depolar (U) -- 0.8571 0.8571 0.7518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.93691 480.15974 758.24601 X 1.00000 0.00005 0.00000 Y -0.00005 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21766 0.18039 0.11423 Rotational constants (GHZ): 4.53524 3.75863 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398751.8 (Joules/Mol) 95.30398 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.18 549.57 568.60 635.63 660.65 (Kelvin) 661.47 711.01 1235.12 1245.28 1254.69 1274.94 1411.85 1561.49 1591.22 1610.52 1627.63 1670.06 1672.70 1709.66 1723.93 1753.21 2009.57 2018.90 2039.83 2048.47 2277.74 2301.78 2404.91 2427.50 2427.52 2514.72 4750.92 4751.97 4758.58 4760.82 4773.05 4783.33 4862.70 4868.61 4887.20 4897.03 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445297 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.560 74.547 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.059 15.599 8.944 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.769 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257085D-56 -56.589923 -130.303114 Total V=0 0.185479D+14 13.268295 30.551379 Vib (Bot) 0.645547D-69 -69.190072 -159.316028 Vib (Bot) 1 0.130526D+01 0.115696 0.266401 Vib (Bot) 2 0.472701D+00 -0.325414 -0.749293 Vib (Bot) 3 0.452585D+00 -0.344300 -0.792780 Vib (Bot) 4 0.390747D+00 -0.408104 -0.939694 Vib (Bot) 5 0.370677D+00 -0.431005 -0.992425 Vib (Bot) 6 0.370037D+00 -0.431755 -0.994153 Vib (Bot) 7 0.334294D+00 -0.475871 -1.095735 Vib (V=0) 0.465743D+01 0.668147 1.538464 Vib (V=0) 1 0.189775D+01 0.278238 0.640668 Vib (V=0) 2 0.118807D+01 0.074844 0.172334 Vib (V=0) 3 0.117441D+01 0.069821 0.160769 Vib (V=0) 4 0.113457D+01 0.054833 0.126257 Vib (V=0) 5 0.112242D+01 0.050154 0.115483 Vib (V=0) 6 0.112203D+01 0.050006 0.115144 Vib (V=0) 7 0.110146D+01 0.041968 0.096635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136255D+06 5.134351 11.822281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037554 -0.000052963 0.000003200 2 6 -0.000049967 0.000009298 0.000020821 3 6 0.000033396 0.000046726 -0.000020037 4 6 0.000022613 0.000044719 -0.000076772 5 6 -0.000040590 0.000004011 0.000061883 6 6 0.000032394 -0.000058988 -0.000006627 7 1 0.000001277 0.000003256 0.000001214 8 1 -0.000007215 0.000000776 0.000010498 9 1 -0.000011924 -0.000005196 0.000003792 10 1 -0.000005349 0.000003381 0.000008200 11 1 0.000000845 -0.000007342 -0.000000099 12 1 -0.000008142 -0.000004454 -0.000000413 13 1 -0.000000170 -0.000000933 -0.000015885 14 1 -0.000003905 0.000001245 0.000007151 15 1 -0.000011394 0.000005252 0.000003533 16 1 0.000010579 0.000011211 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076772 RMS 0.000025311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093970 RMS 0.000016190 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07800 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06912 0.07537 Eigenvalues --- 0.08518 0.08742 0.10155 0.13077 0.13198 Eigenvalues --- 0.14248 0.16303 0.22101 0.38578 0.38614 Eigenvalues --- 0.38966 0.39086 0.39272 0.39608 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40265 0.48038 Eigenvalues --- 0.48526 0.57798 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R13 R1 1 -0.55521 0.55520 -0.14992 0.14991 0.14991 R10 D21 D41 D34 D6 1 -0.14990 -0.11751 0.11749 0.11748 -0.11743 Angle between quadratic step and forces= 74.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022636 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00006 0.00000 0.00013 0.00013 2.61055 R2 4.04410 0.00000 0.00000 -0.00012 -0.00012 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.61045 0.00006 0.00000 0.00010 0.00010 2.61055 R6 2.03402 0.00001 0.00000 0.00002 0.00002 2.03404 R7 4.04403 0.00000 0.00000 -0.00004 -0.00004 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R10 2.61038 0.00009 0.00000 0.00017 0.00017 2.61055 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02942 0.00001 0.00000 0.00002 0.00002 2.02944 R13 2.61043 0.00007 0.00000 0.00012 0.00012 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A2 2.08816 0.00000 0.00000 -0.00006 -0.00006 2.08810 A3 2.07437 0.00000 0.00000 0.00001 0.00001 2.07439 A4 1.76409 -0.00001 0.00000 -0.00003 -0.00003 1.76406 A5 1.59500 0.00001 0.00000 0.00013 0.00013 1.59512 A6 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A7 2.12387 0.00000 0.00000 -0.00008 -0.00008 2.12379 A8 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A9 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A10 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A11 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A12 2.07447 0.00000 0.00000 -0.00009 -0.00009 2.07439 A13 1.76395 0.00000 0.00000 0.00011 0.00011 1.76406 A14 1.59511 0.00000 0.00000 0.00002 0.00002 1.59512 A15 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A16 1.80447 -0.00001 0.00000 -0.00005 -0.00005 1.80442 A17 1.59513 0.00001 0.00000 0.00000 0.00000 1.59512 A18 1.76391 0.00000 0.00000 0.00015 0.00015 1.76406 A19 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A20 2.08807 0.00000 0.00000 0.00002 0.00002 2.08810 A21 2.00170 -0.00001 0.00000 -0.00005 -0.00005 2.00165 A22 2.12387 0.00000 0.00000 -0.00008 -0.00008 2.12379 A23 2.04984 0.00001 0.00000 0.00005 0.00005 2.04989 A24 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A25 1.80449 -0.00001 0.00000 -0.00007 -0.00007 1.80442 A26 1.59493 0.00001 0.00000 0.00020 0.00020 1.59512 A27 1.76417 0.00000 0.00000 -0.00011 -0.00011 1.76406 A28 2.07442 0.00000 0.00000 -0.00003 -0.00003 2.07439 A29 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.13019 0.00001 0.00000 -0.00004 -0.00005 1.13015 D2 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63801 D3 3.07204 0.00000 0.00000 -0.00010 -0.00010 3.07194 D4 0.30383 0.00000 0.00000 -0.00004 -0.00004 0.30379 D5 -0.60079 0.00000 0.00000 -0.00021 -0.00021 -0.60100 D6 2.91418 -0.00001 0.00000 -0.00015 -0.00015 2.91404 D7 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D8 -2.09698 0.00000 0.00000 0.00030 0.00030 -2.09669 D9 2.17043 0.00000 0.00000 0.00027 0.00027 2.17070 D10 -2.17108 0.00000 0.00000 0.00038 0.00038 -2.17070 D11 2.01543 0.00000 0.00000 0.00037 0.00037 2.01580 D12 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D13 2.09633 0.00000 0.00000 0.00036 0.00036 2.09669 D14 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D15 -2.01612 0.00000 0.00000 0.00032 0.00032 -2.01580 D16 -1.12993 -0.00001 0.00000 -0.00022 -0.00022 -1.13015 D17 -3.07158 -0.00001 0.00000 -0.00037 -0.00037 -3.07194 D18 0.60124 -0.00001 0.00000 -0.00024 -0.00024 0.60100 D19 1.63829 0.00000 0.00000 -0.00029 -0.00029 1.63801 D20 -0.30335 -0.00001 0.00000 -0.00043 -0.00043 -0.30379 D21 -2.91372 0.00000 0.00000 -0.00031 -0.00031 -2.91404 D22 -0.00027 0.00000 0.00000 0.00028 0.00028 0.00000 D23 2.09645 0.00000 0.00000 0.00024 0.00024 2.09669 D24 -2.17091 0.00000 0.00000 0.00021 0.00021 -2.17070 D25 2.17031 0.00000 0.00000 0.00039 0.00039 2.17070 D26 -2.01615 0.00000 0.00000 0.00036 0.00036 -2.01580 D27 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D28 -2.09705 0.00000 0.00000 0.00037 0.00037 -2.09669 D29 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D30 2.01550 0.00000 0.00000 0.00030 0.00030 2.01580 D31 1.13013 0.00001 0.00000 0.00002 0.00002 1.13015 D32 -1.63813 0.00001 0.00000 0.00013 0.00013 -1.63801 D33 -0.60105 0.00001 0.00000 0.00006 0.00006 -0.60100 D34 2.91387 0.00000 0.00000 0.00017 0.00017 2.91403 D35 3.07177 0.00001 0.00000 0.00017 0.00017 3.07194 D36 0.30351 0.00001 0.00000 0.00028 0.00028 0.30379 D37 -1.12985 -0.00001 0.00000 -0.00029 -0.00029 -1.13015 D38 0.60111 0.00000 0.00000 -0.00011 -0.00011 0.60100 D39 -3.07182 0.00000 0.00000 -0.00012 -0.00012 -3.07194 D40 1.63839 0.00000 0.00000 -0.00039 -0.00039 1.63801 D41 -2.91383 0.00000 0.00000 -0.00021 -0.00021 -2.91404 D42 -0.30357 0.00000 0.00000 -0.00022 -0.00022 -0.30379 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-3.772768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.14 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3849 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6427 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8528 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0746 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3865 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6866 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6888 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4499 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3875 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6351 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8585 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0668 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3928 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6885 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3885 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.394 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0647 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8548 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6379 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6891 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4472 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4509 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3894 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3827 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0796 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8555 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6372 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6866 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7553 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8517 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.015 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.408 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4226 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9704 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0175 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1483 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3564 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3935 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4756 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0197 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1109 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0199 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5153 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7403 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9884 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4485 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8672 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3809 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.944 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0157 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1176 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3837 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3496 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5171 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0184 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1524 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0191 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4797 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7518 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.858 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4379 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9523 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9993 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.3896 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7359 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.441 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.0023 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8731 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.95 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RHF|3-21G|C6H10|XT810|25-Oct-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||reactant_boat_ optfre||0,1|C,-0.7390721078,-2.5685525121,0.2842589027|C,-1.4346256286 ,-1.4276538426,-0.06609634|C,-0.8136253806,-0.360915743,-0.6863146405| C,0.5684919829,0.3354519774,0.7916747062|C,0.3603937693,-0.5228674864, 1.8538057745|C,0.6426639778,-1.8720203362,1.7625818064|H,-1.2396490114 ,-3.3515777297,0.8224351109|H,-2.3591363922,-1.2322563822,0.4493132373 |H,-0.3349048216,-0.2117134186,2.6142655744|H,1.4791406709,-2.18756199 95,1.1669541013|H,0.4082935526,-2.5204767674,2.5859288594|H,0.06388745 96,-2.9006546303,-0.3473936958|H,-1.3709086095,0.5351584066,-0.8858553 158|H,-0.0155444236,-0.5564326292,-1.3783146297|H,1.4003514964,0.15660 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 15:28:31 2012.