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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 07-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Guess 1.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Chair_TS_Guess1_Opt+Freq ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.32346 1.37441 1.44177 H 0.36668 0.3035 1.51003 H 0.49939 1.93454 2.33901 C 0.05014 2.00634 0.23597 H 0.0194 3.08145 0.2278 C -0.18625 1.34158 -0.95995 H -0.39296 1.87707 -1.86563 H -0.16854 0.26903 -1.01185 C 2.3999 1.04351 0.82487 H 2.38215 2.11729 0.8331 H 2.65027 0.54611 1.74118 C 2.109 0.32966 -0.33003 H 2.1426 -0.74418 -0.27883 C 1.77773 0.91095 -1.54673 H 1.56105 0.31404 -2.41072 H 1.72885 1.9781 -1.65715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1913 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.2717 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4879 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.2696 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.5342 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.5881 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.6068 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.4098 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.7149 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7134 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.5304 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.5863 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0945 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4927 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.1351 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.3973 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.3782 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.118 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4593 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.127 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 107.8579 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 67.8356 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.4137 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 84.5309 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 85.3983 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 116.112 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 45.0546 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 88.3508 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 117.8484 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 124.3033 calculate D2E/DX2 analytically ! ! A13 A(1,4,12) 75.5635 calculate D2E/DX2 analytically ! ! A14 A(1,4,14) 105.1583 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 120.9326 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 117.8484 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 113.3704 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 89.0557 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 129.599 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 114.628 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 91.4001 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 99.8579 calculate D2E/DX2 analytically ! ! A23 A(6,4,10) 113.5913 calculate D2E/DX2 analytically ! ! A24 A(9,4,14) 54.9281 calculate D2E/DX2 analytically ! ! A25 A(9,4,16) 64.3341 calculate D2E/DX2 analytically ! ! A26 A(10,4,12) 49.172 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 64.2305 calculate D2E/DX2 analytically ! ! A28 A(10,4,16) 62.8637 calculate D2E/DX2 analytically ! ! A29 A(12,4,16) 48.2417 calculate D2E/DX2 analytically ! ! A30 A(4,6,7) 121.4137 calculate D2E/DX2 analytically ! ! A31 A(4,6,8) 121.127 calculate D2E/DX2 analytically ! ! A32 A(4,6,15) 125.4003 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 117.4593 calculate D2E/DX2 analytically ! ! A34 A(7,6,12) 124.9041 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 81.3387 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 75.4176 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 63.1689 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 105.4949 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 50.0878 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 53.142 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 45.9026 calculate D2E/DX2 analytically ! ! A42 A(1,9,12) 96.5042 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.7637 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 51.7643 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 107.9919 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 78.4601 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.9352 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 68.8485 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 80.2832 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 120.6474 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 125.0913 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.4593 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.127 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.4137 calculate D2E/DX2 analytically ! ! A55 A(2,12,4) 48.2106 calculate D2E/DX2 analytically ! ! A56 A(2,12,6) 64.5789 calculate D2E/DX2 analytically ! ! A57 A(2,12,8) 63.2226 calculate D2E/DX2 analytically ! ! A58 A(2,12,13) 88.6592 calculate D2E/DX2 analytically ! ! A59 A(2,12,14) 118.4588 calculate D2E/DX2 analytically ! ! A60 A(4,12,8) 49.4012 calculate D2E/DX2 analytically ! ! A61 A(4,12,13) 129.076 calculate D2E/DX2 analytically ! ! A62 A(6,12,9) 100.7981 calculate D2E/DX2 analytically ! ! A63 A(6,12,13) 115.4639 calculate D2E/DX2 analytically ! ! A64 A(8,12,9) 116.8846 calculate D2E/DX2 analytically ! ! A65 A(8,12,13) 91.0377 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 117.8484 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 124.3033 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 117.8484 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 49.3221 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 51.0515 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 128.7166 calculate D2E/DX2 analytically ! ! A72 A(7,14,8) 47.4442 calculate D2E/DX2 analytically ! ! A73 A(7,14,12) 120.0867 calculate D2E/DX2 analytically ! ! A74 A(7,14,15) 86.2266 calculate D2E/DX2 analytically ! ! A75 A(7,14,16) 62.9136 calculate D2E/DX2 analytically ! ! A76 A(8,14,15) 81.3201 calculate D2E/DX2 analytically ! ! A77 A(8,14,16) 106.5767 calculate D2E/DX2 analytically ! ! A78 A(12,14,15) 121.4137 calculate D2E/DX2 analytically ! ! A79 A(12,14,16) 121.127 calculate D2E/DX2 analytically ! ! A80 A(15,14,16) 117.4593 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -124.521 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 55.4702 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -31.3923 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -52.5394 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 179.9887 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -0.0044 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -52.5377 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -50.8558 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,16) -69.5963 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) -0.0205 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) 179.9864 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) 127.4532 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,14) 129.135 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,16) 110.3946 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,5) -101.2453 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,6) 78.7615 calculate D2E/DX2 analytically ! ! D17 D(11,1,4,12) 26.2283 calculate D2E/DX2 analytically ! ! D18 D(11,1,4,14) 27.9101 calculate D2E/DX2 analytically ! ! D19 D(11,1,4,16) 9.1697 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,4) -28.9307 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,6) -59.8317 calculate D2E/DX2 analytically ! ! D22 D(1,2,12,8) -87.1545 calculate D2E/DX2 analytically ! ! D23 D(1,2,12,13) -178.9941 calculate D2E/DX2 analytically ! ! D24 D(1,2,12,14) -57.7424 calculate D2E/DX2 analytically ! ! D25 D(1,4,6,7) -179.9864 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,8) 0.0044 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,15) -77.4213 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,7) 0.0205 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,8) -179.9887 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,15) 102.5856 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,7) -123.152 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,8) 56.8389 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,15) -20.5868 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,7) -102.1243 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,8) 77.8665 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,15) 0.4408 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,2) 139.4789 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,3) 81.6855 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,11) 109.345 calculate D2E/DX2 analytically ! ! D40 D(6,4,9,2) -94.2505 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,3) -152.044 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,11) -124.3845 calculate D2E/DX2 analytically ! ! D43 D(14,4,9,2) -115.9668 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,3) -173.7603 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,11) -146.1008 calculate D2E/DX2 analytically ! ! D46 D(16,4,9,2) -140.7814 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,3) 161.4252 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,11) -170.9153 calculate D2E/DX2 analytically ! ! D49 D(9,4,10,1) -59.8106 calculate D2E/DX2 analytically ! ! D50 D(1,4,12,2) 22.718 calculate D2E/DX2 analytically ! ! D51 D(1,4,12,8) 111.011 calculate D2E/DX2 analytically ! ! D52 D(1,4,12,13) 62.7085 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,2) 137.1151 calculate D2E/DX2 analytically ! ! D54 D(5,4,12,8) -134.5919 calculate D2E/DX2 analytically ! ! D55 D(5,4,12,13) 177.1057 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,2) 95.105 calculate D2E/DX2 analytically ! ! D57 D(10,4,12,8) -176.602 calculate D2E/DX2 analytically ! ! D58 D(10,4,12,13) 135.0956 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,2) -176.9957 calculate D2E/DX2 analytically ! ! D60 D(16,4,12,8) -88.7027 calculate D2E/DX2 analytically ! ! D61 D(16,4,12,13) -137.0051 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,7) 152.2162 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,8) 89.0857 calculate D2E/DX2 analytically ! ! D64 D(1,4,14,15) 115.3641 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,7) -76.743 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,8) -139.8734 calculate D2E/DX2 analytically ! ! D67 D(5,4,14,15) -113.5951 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,7) -178.943 calculate D2E/DX2 analytically ! ! D69 D(9,4,14,8) 117.9265 calculate D2E/DX2 analytically ! ! D70 D(9,4,14,15) 144.2049 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,7) -152.7712 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,8) 144.0983 calculate D2E/DX2 analytically ! ! D73 D(10,4,14,15) 170.3767 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,2) 170.9743 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,9) 118.0619 calculate D2E/DX2 analytically ! ! D76 D(7,6,12,13) -113.801 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -154.4154 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) 152.6723 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) -79.1906 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,2) 146.0341 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,9) 93.1218 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,13) -138.7411 calculate D2E/DX2 analytically ! ! D83 D(14,6,16,4) -113.0842 calculate D2E/DX2 analytically ! ! D84 D(6,8,12,14) -63.7349 calculate D2E/DX2 analytically ! ! D85 D(1,9,12,6) 29.1098 calculate D2E/DX2 analytically ! ! D86 D(1,9,12,8) 9.448 calculate D2E/DX2 analytically ! ! D87 D(1,9,12,13) -97.4589 calculate D2E/DX2 analytically ! ! D88 D(1,9,12,14) 82.548 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,6) 28.9634 calculate D2E/DX2 analytically ! ! D90 D(3,9,12,8) 9.3016 calculate D2E/DX2 analytically ! ! D91 D(3,9,12,13) -97.6053 calculate D2E/DX2 analytically ! ! D92 D(3,9,12,14) 82.4016 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,6) -53.4426 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,8) -73.1044 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) 179.9887 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) -0.0044 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,6) 126.5483 calculate D2E/DX2 analytically ! ! D98 D(11,9,12,8) 106.8865 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,13) -0.0205 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,14) 179.9864 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,7) 0.5223 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -104.8279 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 75.1629 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,7) -74.6362 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -179.9864 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 0.0044 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,7) 105.3706 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 0.0205 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -179.9887 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.323465 1.374409 1.441770 2 1 0 0.366677 0.303500 1.510031 3 1 0 0.499387 1.934540 2.339006 4 6 0 0.050137 2.006341 0.235967 5 1 0 0.019398 3.081449 0.227797 6 6 0 -0.186252 1.341582 -0.959952 7 1 0 -0.392961 1.877071 -1.865629 8 1 0 -0.168540 0.269031 -1.011845 9 6 0 2.399897 1.043513 0.824868 10 1 0 2.382149 2.117286 0.833099 11 1 0 2.650273 0.546109 1.741180 12 6 0 2.109005 0.329658 -0.330035 13 1 0 2.142600 -0.744175 -0.278827 14 6 0 1.777726 0.910955 -1.546733 15 1 0 1.561054 0.314043 -2.410722 16 1 0 1.728852 1.978097 -1.657150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072254 1.834421 0.000000 4 C 1.388527 2.150140 2.151686 0.000000 5 H 2.116642 3.079241 2.450101 1.075578 0.000000 6 C 2.455434 2.735719 3.421231 1.388527 2.116642 7 H 3.421231 3.801086 4.298668 2.151686 2.450101 8 H 2.735719 2.578276 3.801086 2.150140 3.079241 9 C 2.191262 2.269593 2.588143 2.606763 3.190055 10 H 2.271679 2.794671 2.417839 2.409804 2.622707 11 H 2.487923 2.308051 2.628963 3.340457 3.954716 12 C 2.723775 2.534213 3.505752 2.714878 3.499998 13 H 3.279956 2.729751 4.090075 3.494103 4.404549 14 C 3.355714 3.421092 4.216734 2.713385 3.309338 15 H 4.183025 4.098653 5.129626 3.485930 4.122744 16 H 3.455844 3.832862 4.181237 2.530371 2.773561 6 7 8 9 10 6 C 0.000000 7 H 1.072254 0.000000 8 H 1.073952 1.834421 0.000000 9 C 3.156357 3.966566 3.251185 0.000000 10 H 3.226984 3.878411 3.650463 1.073952 0.000000 11 H 3.996844 4.903244 3.949890 1.072254 1.834421 12 C 2.586308 3.318489 2.378183 1.388527 2.150140 13 H 3.199666 3.977177 2.627788 2.116642 3.079241 14 C 2.094507 2.397281 2.118047 2.455434 2.735719 15 H 2.492719 2.560929 2.224945 3.421231 3.801086 16 H 2.135148 2.134423 2.633898 2.735719 2.578276 11 12 13 14 15 11 H 0.000000 12 C 2.151686 0.000000 13 H 2.450101 1.075578 0.000000 14 C 3.421231 1.388527 2.116642 0.000000 15 H 4.298668 2.151686 2.450101 1.072254 0.000000 16 H 3.801086 2.150140 3.079241 1.073952 1.834421 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 1.656705 0.097251 -0.320635 2 1 0 1.357622 0.496922 -1.271521 3 1 0 2.522591 0.524974 0.145223 4 6 0 0.946793 -0.933956 0.279900 5 1 0 1.293032 -1.294159 1.232392 6 6 0 -0.180639 -1.530815 -0.268428 7 1 0 -0.694003 -2.325240 0.236620 8 1 0 -0.571642 -1.212593 -1.216702 9 6 0 0.153336 1.548401 0.339422 10 1 0 0.507626 1.207422 1.294191 11 1 0 0.669408 2.371546 -0.114263 12 6 0 -0.931819 0.943969 -0.281147 13 1 0 -1.242275 1.328101 -1.236620 14 6 0 -1.642618 -0.123675 0.250741 15 1 0 -2.474726 -0.555717 -0.269514 16 1 0 -1.378178 -0.548306 1.201074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736666 4.0117456 2.4604975 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 231.8586774300 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) = -231.565976972 A.U. after 14 cycles Convg = 0.1607D-08 -V/T = 2.0014 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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.03D-02 9.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.95D-03 1.74D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-05 7.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-07 6.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.40D-10 4.69D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.87D-12 2.56D-07. Inverted reduced A of dimension 228 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. ********************************************************************** 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 -- -11.17426 -11.17376 -11.16726 -11.16649 -11.15636 Alpha occ. eigenvalues -- -11.15574 -1.10351 -1.02844 -0.96155 -0.86991 Alpha occ. eigenvalues -- -0.77078 -0.75032 -0.65961 -0.64134 -0.61817 Alpha occ. eigenvalues -- -0.58315 -0.54186 -0.52123 -0.51049 -0.50082 Alpha occ. eigenvalues -- -0.46692 -0.30088 -0.27975 Alpha virt. eigenvalues -- 0.14197 0.17619 0.27102 0.28184 0.29094 Alpha virt. eigenvalues -- 0.29346 0.32674 0.35924 0.36724 0.37237 Alpha virt. eigenvalues -- 0.38539 0.39666 0.41785 0.53080 0.55405 Alpha virt. eigenvalues -- 0.58109 0.59646 0.87787 0.89945 0.93039 Alpha virt. eigenvalues -- 0.93318 0.98337 1.00993 1.01422 1.06088 Alpha virt. eigenvalues -- 1.06402 1.07903 1.14114 1.17576 1.19541 Alpha virt. eigenvalues -- 1.23079 1.28760 1.31148 1.31862 1.34179 Alpha virt. eigenvalues -- 1.36723 1.37113 1.41577 1.42689 1.43115 Alpha virt. eigenvalues -- 1.48828 1.55449 1.63972 1.65398 1.71679 Alpha virt. eigenvalues -- 1.75397 1.86477 2.08699 2.22313 2.25910 Alpha virt. eigenvalues -- 2.67938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.350581 0.401283 0.391027 0.458863 -0.038409 -0.093018 2 H 0.401283 0.449314 -0.020607 -0.049566 0.001791 0.001713 3 H 0.391027 -0.020607 0.455364 -0.047024 -0.001277 0.002341 4 C 0.458863 -0.049566 -0.047024 5.334750 0.404953 0.434201 5 H -0.038409 0.001791 -0.001277 0.404953 0.452736 -0.039159 6 C -0.093018 0.001713 0.002341 0.434201 -0.039159 5.432093 7 H 0.002331 -0.000004 -0.000044 -0.046456 -0.001232 0.393603 8 H 0.002001 0.001266 0.000001 -0.049004 0.001803 0.405777 9 C 0.030215 -0.017710 -0.003018 -0.057946 0.000306 -0.019290 10 H -0.019548 0.001428 -0.000556 -0.010739 0.000520 0.000654 11 H -0.005054 -0.001150 -0.000323 0.001051 -0.000014 0.000180 12 C -0.041518 -0.007203 0.000982 -0.062782 0.000350 -0.067238 13 H 0.000226 0.000562 -0.000007 0.000396 0.000002 0.000435 14 C -0.010460 0.000335 0.000039 -0.047101 0.000338 0.043755 15 H 0.000044 -0.000001 0.000000 0.001398 -0.000012 -0.007487 16 H 0.000438 0.000025 0.000000 -0.008216 0.000628 -0.027538 7 8 9 10 11 12 1 C 0.002331 0.002001 0.030215 -0.019548 -0.005054 -0.041518 2 H -0.000004 0.001266 -0.017710 0.001428 -0.001150 -0.007203 3 H -0.000044 0.000001 -0.003018 -0.000556 -0.000323 0.000982 4 C -0.046456 -0.049004 -0.057946 -0.010739 0.001051 -0.062782 5 H -0.001232 0.001803 0.000306 0.000520 -0.000014 0.000350 6 C 0.393603 0.405777 -0.019290 0.000654 0.000180 -0.067238 7 H 0.458165 -0.019649 0.000209 -0.000008 0.000000 0.001771 8 H -0.019649 0.455097 0.000837 0.000050 -0.000008 -0.013590 9 C 0.000209 0.000837 5.371948 0.404141 0.392183 0.464119 10 H -0.000008 0.000050 0.404141 0.454234 -0.020438 -0.050376 11 H 0.000000 -0.000008 0.392183 -0.020438 0.456811 -0.046895 12 C 0.001771 -0.013590 0.464119 -0.050376 -0.046895 5.340498 13 H -0.000021 0.000674 -0.037592 0.001809 -0.001312 0.404919 14 C -0.010212 -0.030632 -0.093453 0.001698 0.002369 0.428954 15 H -0.000369 -0.001616 0.002301 0.000000 -0.000044 -0.046590 16 H -0.002541 0.002147 0.002067 0.001261 -0.000005 -0.048323 13 14 15 16 1 C 0.000226 -0.010460 0.000044 0.000438 2 H 0.000562 0.000335 -0.000001 0.000025 3 H -0.000007 0.000039 0.000000 0.000000 4 C 0.000396 -0.047101 0.001398 -0.008216 5 H 0.000002 0.000338 -0.000012 0.000628 6 C 0.000435 0.043755 -0.007487 -0.027538 7 H -0.000021 -0.010212 -0.000369 -0.002541 8 H 0.000674 -0.030632 -0.001616 0.002147 9 C -0.037592 -0.093453 0.002301 0.002067 10 H 0.001809 0.001698 0.000000 0.001261 11 H -0.001312 0.002369 -0.000044 -0.000005 12 C 0.404919 0.428954 -0.046590 -0.048323 13 H 0.452918 -0.040031 -0.001199 0.001784 14 C -0.040031 5.411028 0.392777 0.402436 15 H -0.001199 0.392777 0.455097 -0.019792 16 H 0.001784 0.402436 -0.019792 0.448644 Mulliken atomic charges: 1 1 C -0.429000 2 H 0.238523 3 H 0.223102 4 C -0.256779 5 H 0.216676 6 C -0.461024 7 H 0.224457 8 H 0.244844 9 C -0.439315 10 H 0.235871 11 H 0.222649 12 C -0.257077 13 H 0.216437 14 C -0.451840 15 H 0.225492 16 H 0.246984 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032625 4 C -0.040103 6 C 0.008277 9 C 0.019206 12 C -0.040640 14 C 0.020635 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.829934 2 H 0.323071 3 H 0.544357 4 C -0.518987 5 H 0.489330 6 C -0.827410 7 H 0.507040 8 H 0.311437 9 C -0.836516 10 H 0.319614 11 H 0.517630 12 C -0.516539 13 H 0.487490 14 C -0.823433 15 H 0.535203 16 H 0.317649 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037494 2 H 0.000000 3 H 0.000000 4 C -0.029657 5 H 0.000000 6 C -0.008933 7 H 0.000000 8 H 0.000000 9 C 0.000727 10 H 0.000000 11 H 0.000000 12 C -0.029049 13 H 0.000000 14 C 0.029419 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.2189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0232 Y= 0.0178 Z= 0.0033 Tot= 0.0295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4482 YY= -41.1593 ZZ= -37.8589 XY= 5.3570 XZ= 2.8456 YZ= -3.3150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0406 YY= -1.6705 ZZ= 1.6299 XY= 5.3570 XZ= 2.8456 YZ= -3.3150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9462 YYY= 0.9098 ZZZ= 0.0273 XYY= -0.0072 XXY= -0.2167 XXZ= -0.4436 XZZ= -0.0178 YZZ= 0.0329 YYZ= 0.4545 XYZ= 0.0089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.0202 YYYY= -338.7223 ZZZZ= -89.7153 XXXY= 22.2645 XXXZ= 15.9410 YYYX= 21.2968 YYYZ= -16.4745 ZZZX= 5.8051 ZZZY= -6.9057 XXYY= -118.9932 XXZZ= -75.9413 YYZZ= -71.1539 XXYZ= -4.4057 YYXZ= 3.4761 ZZXY= 2.4495 N-N= 2.318586774300D+02 E-N=-1.001892359453D+03 KE= 2.312482422541D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.082 4.709 68.988 1.782 -2.707 44.429 Calling FoFJK, ICntrl= 100147 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 0.021531058 -0.000704397 -0.031535347 2 1 -0.022483065 0.004308009 0.006513728 3 1 -0.003767762 -0.000119256 0.000727459 4 6 -0.053032703 -0.003440083 0.018210303 5 1 0.001516833 0.000643683 -0.000033176 6 6 0.026446668 -0.010049480 0.001797683 7 1 -0.011827222 -0.000535337 0.002962281 8 1 -0.034401070 0.005190787 0.005610365 9 6 -0.027429732 -0.003265172 -0.011308496 10 1 0.024185965 -0.005096888 -0.004019700 11 1 0.008172804 0.000285905 -0.002296631 12 6 0.060204050 0.003686784 -0.001437028 13 1 -0.001535998 -0.000691850 0.000417299 14 6 -0.024272428 0.013858840 0.025151252 15 1 0.005618441 0.000441970 -0.001332354 16 1 0.031074159 -0.004513516 -0.009427639 ------------------------------------------------------------------- Cartesian Forces: Max 0.060204050 RMS 0.017764920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014828135 RMS 0.003334741 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02575 0.00256 0.00473 0.00611 0.00834 Eigenvalues --- 0.00879 0.00976 0.01014 0.01075 0.01204 Eigenvalues --- 0.01274 0.01346 0.01365 0.01498 0.01610 Eigenvalues --- 0.01643 0.01855 0.01923 0.02042 0.02345 Eigenvalues --- 0.03208 0.03735 0.04315 0.04756 0.06201 Eigenvalues --- 0.06463 0.06705 0.08856 0.20209 0.22863 Eigenvalues --- 0.24340 0.26771 0.27152 0.29094 0.29894 Eigenvalues --- 0.30739 0.31445 0.32664 0.33575 0.34445 Eigenvalues --- 0.39048 0.39125 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30562 -0.27774 -0.22140 0.21630 0.18779 R6 D103 A77 D32 D25 1 -0.17692 -0.13582 -0.13218 -0.13161 0.12904 RFO step: Lambda0=1.597913572D-03 Lambda=-3.17156031D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.01289436 RMS(Int)= 0.00037848 Iteration 2 RMS(Cart)= 0.00021813 RMS(Int)= 0.00029740 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00510 0.00000 -0.00677 -0.00631 2.02317 R2 2.02627 0.00012 0.00000 0.00150 0.00153 2.02780 R3 2.62393 -0.01483 0.00000 -0.00715 -0.00679 2.61715 R4 4.14089 0.00114 0.00000 -0.05723 -0.05691 4.08398 R5 4.29285 0.00372 0.00000 0.03304 0.03274 4.32559 R6 4.70149 0.00478 0.00000 -0.00213 -0.00207 4.69942 R7 4.28891 0.00333 0.00000 0.02025 0.01990 4.30881 R8 4.78897 -0.00005 0.00000 0.03855 0.03851 4.82748 R9 4.89088 0.00127 0.00000 -0.04282 -0.04283 4.84805 R10 2.03255 0.00060 0.00000 0.00002 0.00002 2.03257 R11 2.62393 -0.00676 0.00000 -0.01841 -0.01862 2.60531 R12 4.92607 -0.00024 0.00000 0.01605 0.01590 4.94197 R13 4.55387 0.00711 0.00000 0.09199 0.09183 4.64570 R14 5.13038 0.00384 0.00000 0.05378 0.05370 5.18407 R15 5.12755 -0.00497 0.00000 0.00579 0.00585 5.13340 R16 4.78171 0.00583 0.00000 0.06751 0.06767 4.84938 R17 2.02627 -0.00096 0.00000 -0.00055 -0.00059 2.02568 R18 2.02947 -0.00673 0.00000 -0.00942 -0.00935 2.02012 R19 4.88741 0.00168 0.00000 0.05230 0.05234 4.93976 R20 3.95805 -0.00009 0.00000 0.03062 0.03080 3.98884 R21 4.71056 0.00062 0.00000 0.03152 0.03149 4.74205 R22 4.03485 0.00885 0.00000 0.09485 0.09459 4.12944 R23 4.53021 0.00390 0.00000 0.05734 0.05740 4.58760 R24 4.49411 0.01068 0.00000 0.10992 0.11004 4.60415 R25 4.00253 0.00706 0.00000 0.08820 0.08813 4.09066 R26 2.02947 -0.00542 0.00000 -0.00775 -0.00721 2.02227 R27 2.02627 -0.00152 0.00000 -0.00050 -0.00053 2.02573 R28 2.62393 -0.01416 0.00000 -0.00552 -0.00563 2.61831 R29 2.03255 0.00066 0.00000 0.00007 0.00007 2.03262 R30 2.62393 -0.00712 0.00000 -0.01855 -0.01883 2.60510 R31 2.02627 0.00059 0.00000 0.00087 0.00091 2.02718 R32 2.02947 -0.00618 0.00000 -0.00891 -0.00863 2.02084 A1 2.05005 -0.00374 0.00000 -0.00748 -0.00805 2.04200 A2 2.11406 0.00497 0.00000 0.01161 0.00972 2.12378 A3 1.88247 0.00016 0.00000 0.03575 0.03538 1.91785 A4 1.18396 0.00116 0.00000 0.03718 0.03712 1.22108 A5 2.11907 -0.00123 0.00000 -0.00412 -0.00476 2.11430 A6 1.47534 0.00021 0.00000 0.00769 0.00780 1.48314 A7 1.49048 0.00026 0.00000 0.00126 0.00135 1.49183 A8 2.02654 0.00219 0.00000 0.03043 0.03031 2.05685 A9 0.78635 -0.00282 0.00000 -0.00354 -0.00380 0.78255 A10 1.54201 -0.00257 0.00000 -0.03077 -0.03076 1.51125 A11 2.05684 0.00190 0.00000 0.00593 0.00555 2.06239 A12 2.16950 -0.00321 0.00000 -0.01193 -0.01212 2.15738 A13 1.31883 -0.00246 0.00000 -0.02765 -0.02765 1.29119 A14 1.83536 -0.00386 0.00000 -0.03424 -0.03435 1.80101 A15 2.11067 -0.00472 0.00000 -0.04504 -0.04504 2.06563 A16 2.05684 0.00131 0.00000 0.00600 0.00599 2.06283 A17 1.97869 0.00009 0.00000 -0.00636 -0.00644 1.97225 A18 1.55432 0.00132 0.00000 -0.00278 -0.00263 1.55169 A19 2.26193 -0.00137 0.00000 -0.00990 -0.01001 2.25192 A20 2.00064 -0.00017 0.00000 -0.00137 -0.00152 1.99911 A21 1.59523 0.00077 0.00000 0.00103 0.00104 1.59627 A22 1.74285 -0.00336 0.00000 -0.00171 -0.00175 1.74110 A23 1.98254 -0.00367 0.00000 -0.01114 -0.01121 1.97133 A24 0.95868 -0.00445 0.00000 -0.01017 -0.01032 0.94836 A25 1.12284 -0.00515 0.00000 -0.01869 -0.01871 1.10413 A26 0.85821 -0.00385 0.00000 -0.01424 -0.01438 0.84384 A27 1.12103 -0.00480 0.00000 -0.01990 -0.02004 1.10100 A28 1.09718 -0.00504 0.00000 -0.02888 -0.02873 1.06845 A29 0.84198 -0.00254 0.00000 -0.01388 -0.01398 0.82800 A30 2.11907 -0.00159 0.00000 -0.00213 -0.00224 2.11683 A31 2.11406 0.00219 0.00000 0.00435 0.00384 2.11790 A32 2.18865 -0.00014 0.00000 -0.00714 -0.00713 2.18151 A33 2.05005 -0.00059 0.00000 -0.00222 -0.00277 2.04728 A34 2.17999 0.00054 0.00000 0.00561 0.00556 2.18555 A35 1.41963 0.00235 0.00000 0.01453 0.01459 1.43422 A36 1.31629 0.00290 0.00000 0.02358 0.02352 1.33980 A37 1.10251 0.00358 0.00000 0.03090 0.03118 1.13369 A38 1.84123 0.00212 0.00000 0.02142 0.02153 1.86277 A39 0.87420 -0.00205 0.00000 -0.01327 -0.01324 0.86096 A40 0.92750 -0.00285 0.00000 -0.01843 -0.01843 0.90907 A41 0.80115 -0.00226 0.00000 -0.01253 -0.01248 0.78867 A42 1.68432 0.00036 0.00000 0.01313 0.01311 1.69743 A43 0.76382 -0.00229 0.00000 0.00128 0.00114 0.76496 A44 0.90346 -0.00317 0.00000 -0.00348 -0.00379 0.89967 A45 1.88481 0.00053 0.00000 0.04380 0.04370 1.92851 A46 1.36939 0.00195 0.00000 0.02823 0.02830 1.39768 A47 0.85408 -0.00338 0.00000 0.00019 0.00004 0.85412 A48 1.20163 0.00145 0.00000 0.04155 0.04173 1.24336 A49 1.40121 0.00209 0.00000 0.02049 0.02068 1.42188 A50 2.10569 0.00027 0.00000 0.01704 0.01706 2.12276 A51 2.18325 -0.00104 0.00000 0.02397 0.02387 2.20712 A52 2.05005 -0.00223 0.00000 0.00067 -0.00076 2.04929 A53 2.11406 0.00418 0.00000 0.00461 0.00284 2.11691 A54 2.11907 -0.00195 0.00000 -0.00527 -0.00624 2.11283 A55 0.84143 -0.00308 0.00000 -0.00837 -0.00861 0.83283 A56 1.12711 -0.00482 0.00000 -0.01801 -0.01809 1.10903 A57 1.10344 -0.00527 0.00000 -0.02651 -0.02629 1.07715 A58 1.54740 0.00091 0.00000 -0.00331 -0.00318 1.54422 A59 2.06750 -0.00560 0.00000 -0.02357 -0.02377 2.04373 A60 0.86221 -0.00334 0.00000 -0.01858 -0.01845 0.84376 A61 2.25280 -0.00148 0.00000 -0.00962 -0.00968 2.24312 A62 1.75926 -0.00210 0.00000 -0.02073 -0.02075 1.73851 A63 2.01523 -0.00088 0.00000 -0.00529 -0.00539 2.00984 A64 2.04002 -0.00339 0.00000 -0.03231 -0.03216 2.00786 A65 1.58891 0.00079 0.00000 0.00148 0.00146 1.59037 A66 2.05684 0.00147 0.00000 0.00464 0.00447 2.06131 A67 2.16950 -0.00291 0.00000 -0.01168 -0.01208 2.15742 A68 2.05684 0.00144 0.00000 0.00705 0.00698 2.06382 A69 0.86083 -0.00166 0.00000 -0.00908 -0.00915 0.85168 A70 0.89102 -0.00189 0.00000 -0.01025 -0.01046 0.88056 A71 2.24653 -0.00062 0.00000 -0.00194 -0.00214 2.24439 A72 0.82806 -0.00290 0.00000 -0.01684 -0.01669 0.81137 A73 2.09591 0.00213 0.00000 0.01116 0.01125 2.10716 A74 1.50494 0.00059 0.00000 0.00236 0.00233 1.50727 A75 1.09805 0.00474 0.00000 0.03827 0.03829 1.13634 A76 1.41930 0.00083 0.00000 0.00709 0.00716 1.42646 A77 1.86011 0.00302 0.00000 0.02544 0.02542 1.88554 A78 2.11907 -0.00174 0.00000 -0.00480 -0.00497 2.11409 A79 2.11406 0.00351 0.00000 0.00902 0.00795 2.12201 A80 2.05005 -0.00177 0.00000 -0.00421 -0.00472 2.04533 D1 -2.17330 0.00105 0.00000 -0.01848 -0.01820 -2.19150 D2 0.96814 0.00645 0.00000 0.06508 0.06554 1.03368 D3 -0.54790 0.00008 0.00000 0.00720 0.00708 -0.54082 D4 -0.91699 0.00441 0.00000 0.01284 0.01244 -0.90455 D5 3.14140 -0.00298 0.00000 -0.03969 -0.04007 3.10132 D6 -0.00008 -0.00568 0.00000 -0.07734 -0.07755 -0.07763 D7 -0.91696 -0.00553 0.00000 -0.06339 -0.06384 -0.98079 D8 -0.88760 -0.00522 0.00000 -0.06784 -0.06818 -0.95578 D9 -1.21468 -0.00403 0.00000 -0.06872 -0.06879 -1.28348 D10 -0.00036 0.00263 0.00000 0.04719 0.04711 0.04675 D11 3.14136 -0.00006 0.00000 0.00954 0.00963 -3.13220 D12 2.22448 0.00008 0.00000 0.02349 0.02334 2.24782 D13 2.25383 0.00040 0.00000 0.01904 0.01900 2.27283 D14 1.92675 0.00159 0.00000 0.01816 0.01839 1.94514 D15 -1.76706 0.00147 0.00000 0.02617 0.02635 -1.74072 D16 1.37465 -0.00123 0.00000 -0.01148 -0.01114 1.36351 D17 0.45777 -0.00108 0.00000 0.00247 0.00258 0.46035 D18 0.48712 -0.00076 0.00000 -0.00198 -0.00176 0.48536 D19 0.16004 0.00042 0.00000 -0.00286 -0.00238 0.15767 D20 -0.50494 0.00122 0.00000 -0.01771 -0.01740 -0.52234 D21 -1.04426 0.00095 0.00000 -0.01604 -0.01577 -1.06003 D22 -1.52113 0.00168 0.00000 -0.01270 -0.01238 -1.53351 D23 -3.12404 0.00105 0.00000 -0.01708 -0.01681 -3.14085 D24 -1.00779 0.00163 0.00000 -0.01795 -0.01747 -1.02527 D25 -3.14136 -0.00052 0.00000 0.01728 0.01715 -3.12421 D26 0.00008 0.00734 0.00000 0.07078 0.07067 0.07074 D27 -1.35126 0.00141 0.00000 0.03100 0.03083 -1.32043 D28 0.00036 -0.00322 0.00000 -0.02037 -0.02035 -0.01999 D29 -3.14140 0.00464 0.00000 0.03314 0.03317 -3.10822 D30 1.79046 -0.00129 0.00000 -0.00665 -0.00666 1.78379 D31 -2.14941 -0.00156 0.00000 -0.01441 -0.01423 -2.16364 D32 0.99203 0.00630 0.00000 0.03910 0.03929 1.03131 D33 -0.35931 0.00038 0.00000 -0.00069 -0.00055 -0.35986 D34 -1.78241 -0.00329 0.00000 -0.01315 -0.01322 -1.79563 D35 1.35903 0.00458 0.00000 0.04035 0.04030 1.39933 D36 0.00769 -0.00135 0.00000 0.00056 0.00046 0.00816 D37 2.43437 0.00056 0.00000 0.00418 0.00413 2.43850 D38 1.42568 0.00074 0.00000 0.00063 0.00055 1.42623 D39 1.90843 0.00052 0.00000 -0.00533 -0.00510 1.90333 D40 -1.64498 -0.00003 0.00000 0.00694 0.00682 -1.63817 D41 -2.65367 0.00015 0.00000 0.00339 0.00324 -2.65043 D42 -2.17092 -0.00008 0.00000 -0.00257 -0.00241 -2.17333 D43 -2.02400 -0.00088 0.00000 0.00368 0.00356 -2.02044 D44 -3.03269 -0.00070 0.00000 0.00013 -0.00002 -3.03271 D45 -2.54994 -0.00092 0.00000 -0.00584 -0.00567 -2.55561 D46 -2.45710 -0.00125 0.00000 -0.00078 -0.00070 -2.45780 D47 2.81740 -0.00108 0.00000 -0.00433 -0.00428 2.81312 D48 -2.98304 -0.00130 0.00000 -0.01029 -0.00993 -2.99297 D49 -1.04389 0.00060 0.00000 0.03470 0.03447 -1.00942 D50 0.39650 0.00062 0.00000 0.01577 0.01561 0.41212 D51 1.93751 -0.00223 0.00000 -0.00296 -0.00285 1.93465 D52 1.09447 -0.00061 0.00000 0.01006 0.00990 1.10437 D53 2.39311 0.00102 0.00000 0.00068 0.00070 2.39381 D54 -2.34907 -0.00184 0.00000 -0.01805 -0.01777 -2.36684 D55 3.09108 -0.00022 0.00000 -0.00503 -0.00501 3.08607 D56 1.65990 0.00308 0.00000 0.01719 0.01701 1.67691 D57 -3.08229 0.00023 0.00000 -0.00155 -0.00146 -3.08374 D58 2.35786 0.00185 0.00000 0.01148 0.01130 2.36916 D59 -3.08916 0.00056 0.00000 -0.00457 -0.00446 -3.09361 D60 -1.54815 -0.00230 0.00000 -0.02330 -0.02292 -1.57108 D61 -2.39119 -0.00068 0.00000 -0.01028 -0.01017 -2.40136 D62 2.65667 -0.00092 0.00000 0.00715 0.00701 2.66369 D63 1.55484 0.00131 0.00000 0.02078 0.02035 1.57519 D64 2.01348 -0.00002 0.00000 0.01822 0.01799 2.03147 D65 -1.33942 -0.00177 0.00000 -0.01485 -0.01482 -1.35424 D66 -2.44125 0.00046 0.00000 -0.00122 -0.00148 -2.44273 D67 -1.98261 -0.00087 0.00000 -0.00378 -0.00385 -1.98645 D68 -3.12314 -0.00057 0.00000 -0.00445 -0.00434 -3.12749 D69 2.05821 0.00166 0.00000 0.00918 0.00899 2.06720 D70 2.51685 0.00032 0.00000 0.00662 0.00663 2.52348 D71 -2.66636 -0.00068 0.00000 -0.00040 -0.00044 -2.66680 D72 2.51499 0.00155 0.00000 0.01323 0.01290 2.52789 D73 2.97363 0.00021 0.00000 0.01067 0.01054 2.98417 D74 2.98406 0.00031 0.00000 0.01013 0.00988 2.99395 D75 2.06057 -0.00070 0.00000 0.01111 0.01089 2.07146 D76 -1.98620 -0.00097 0.00000 -0.00193 -0.00200 -1.98820 D77 -2.69506 0.00047 0.00000 0.00403 0.00396 -2.69109 D78 2.66463 -0.00055 0.00000 0.00501 0.00497 2.66961 D79 -1.38214 -0.00081 0.00000 -0.00803 -0.00792 -1.39005 D80 2.54878 0.00126 0.00000 0.00626 0.00606 2.55484 D81 1.62528 0.00024 0.00000 0.00724 0.00707 1.63235 D82 -2.42149 -0.00002 0.00000 -0.00580 -0.00582 -2.42731 D83 -1.97369 0.00060 0.00000 -0.00076 -0.00072 -1.97441 D84 -1.11238 0.00207 0.00000 0.01819 0.01805 -1.09433 D85 0.50806 -0.00224 0.00000 -0.00743 -0.00742 0.50065 D86 0.16490 -0.00069 0.00000 -0.00458 -0.00442 0.16048 D87 -1.70098 -0.00036 0.00000 0.01307 0.01312 -1.68786 D88 1.44073 -0.00388 0.00000 -0.02594 -0.02578 1.41495 D89 0.50551 -0.00111 0.00000 -0.00303 -0.00301 0.50250 D90 0.16234 0.00044 0.00000 -0.00019 -0.00001 0.16234 D91 -1.70353 0.00078 0.00000 0.01747 0.01753 -1.68600 D92 1.43818 -0.00275 0.00000 -0.02155 -0.02137 1.41681 D93 -0.93275 -0.00527 0.00000 -0.06754 -0.06777 -1.00052 D94 -1.27591 -0.00372 0.00000 -0.06469 -0.06477 -1.34068 D95 3.14140 -0.00338 0.00000 -0.04704 -0.04723 3.09416 D96 -0.00008 -0.00691 0.00000 -0.08605 -0.08614 -0.08621 D97 2.20868 0.00058 0.00000 0.03299 0.03285 2.24153 D98 1.86552 0.00213 0.00000 0.03584 0.03585 1.90137 D99 -0.00036 0.00247 0.00000 0.05349 0.05338 0.05303 D100 3.14136 -0.00106 0.00000 0.01448 0.01448 -3.12735 D101 0.00912 -0.00122 0.00000 -0.00188 -0.00205 0.00707 D102 -1.82959 -0.00240 0.00000 -0.01034 -0.01038 -1.83997 D103 1.31184 0.00722 0.00000 0.05496 0.05513 1.36697 D104 -1.30265 0.00067 0.00000 0.02140 0.02118 -1.28147 D105 -3.14136 -0.00051 0.00000 0.01294 0.01284 -3.12851 D106 0.00008 0.00911 0.00000 0.07824 0.07836 0.07843 D107 1.83906 -0.00285 0.00000 -0.01762 -0.01778 1.82128 D108 0.00036 -0.00404 0.00000 -0.02608 -0.02611 -0.02576 D109 -3.14140 0.00558 0.00000 0.03923 0.03940 -3.10200 Item Value Threshold Converged? Maximum Force 0.014828 0.000450 NO RMS Force 0.003335 0.000300 NO Maximum Displacement 0.089513 0.001800 NO RMS Displacement 0.012946 0.001200 NO Predicted change in Energy=-1.374235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336713 1.368030 1.421706 2 1 0 0.342995 0.300334 1.500437 3 1 0 0.500724 1.924044 2.324709 4 6 0 0.030600 2.007914 0.232214 5 1 0 0.004203 3.083162 0.226301 6 6 0 -0.200275 1.344200 -0.953921 7 1 0 -0.419131 1.878290 -1.857198 8 1 0 -0.215908 0.276294 -0.999702 9 6 0 2.389176 1.046862 0.826051 10 1 0 2.414866 2.116682 0.821416 11 1 0 2.664253 0.550468 1.735474 12 6 0 2.125787 0.328359 -0.328992 13 1 0 2.156323 -0.745504 -0.275772 14 6 0 1.784035 0.912653 -1.529923 15 1 0 1.576657 0.316703 -2.397448 16 1 0 1.771848 1.974917 -1.652528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070614 0.000000 3 H 1.073063 1.827769 0.000000 4 C 1.384936 2.149839 2.146296 0.000000 5 H 2.116892 3.079340 2.448143 1.075588 0.000000 6 C 2.435678 2.721887 3.402504 1.378671 2.111568 7 H 3.403363 3.787412 4.282122 2.141192 2.443746 8 H 2.713024 2.561961 3.778935 2.139367 3.070837 9 C 2.161147 2.280122 2.565478 2.615176 3.192854 10 H 2.289006 2.837753 2.441504 2.458397 2.664497 11 H 2.486826 2.346497 2.629595 3.364531 3.970896 12 C 2.710469 2.554592 3.497023 2.743294 3.521137 13 H 3.264880 2.745333 4.077989 3.515403 4.420677 14 C 3.318769 3.410955 4.186644 2.716479 3.311077 15 H 4.150746 4.088483 5.102935 3.487923 4.124314 16 H 3.446569 3.845391 4.175734 2.566181 2.807628 6 7 8 9 10 6 C 0.000000 7 H 1.071942 0.000000 8 H 1.069002 1.828384 0.000000 9 C 3.156258 3.972114 3.273166 0.000000 10 H 3.253845 3.906833 3.691135 1.070139 0.000000 11 H 4.008538 4.917079 3.981419 1.071972 1.830499 12 C 2.614007 3.348777 2.436411 1.385548 2.145950 13 H 3.221848 4.002270 2.682467 2.116792 3.076162 14 C 2.110804 2.427654 2.164685 2.436149 2.715958 15 H 2.509384 2.591060 2.273459 3.403567 3.782011 16 H 2.185206 2.202639 2.694935 2.717671 2.560071 11 12 13 14 15 11 H 0.000000 12 C 2.145064 0.000000 13 H 2.445945 1.075615 0.000000 14 C 3.401292 1.378561 2.112103 0.000000 15 H 4.280019 2.140138 2.442500 1.072736 0.000000 16 H 3.782063 2.142002 3.073104 1.069385 1.828300 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 1.607148 0.301503 -0.314988 2 1 0 1.291635 0.634348 -1.282397 3 1 0 2.420861 0.831825 0.141186 4 6 0 1.062268 -0.823891 0.280530 5 1 0 1.447652 -1.129037 1.237219 6 6 0 0.024752 -1.549462 -0.265218 7 1 0 -0.379217 -2.406560 0.236031 8 1 0 -0.376567 -1.309262 -1.226473 9 6 0 -0.034903 1.549472 0.330613 10 1 0 0.322548 1.285339 1.304092 11 1 0 0.357877 2.442345 -0.113940 12 6 0 -1.050472 0.833110 -0.281912 13 1 0 -1.400626 1.169993 -1.241521 14 6 0 -1.605233 -0.311282 0.250103 15 1 0 -2.382748 -0.841683 -0.264587 16 1 0 -1.322774 -0.674012 1.215622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861484 4.0135130 2.4651797 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 232.1102119464 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) = -231.579718197 A.U. after 14 cycles Convg = 0.2752D-08 -V/T = 2.0011 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 0.025029905 -0.001125228 -0.021113314 2 1 -0.020898555 0.001972859 0.005327468 3 1 -0.003338345 -0.000458328 0.000485256 4 6 -0.046991687 -0.001180500 0.013501538 5 1 0.001732378 0.000370709 0.000107945 6 6 0.021803320 -0.006265374 -0.001850617 7 1 -0.009760342 -0.000519381 0.001888314 8 1 -0.028965921 0.001846537 0.004718785 9 6 -0.026097835 -0.001887883 -0.002634487 10 1 0.021333596 -0.002339915 -0.003740480 11 1 0.007250959 0.000642043 -0.001446964 12 6 0.050977041 0.001531756 -0.003309278 13 1 -0.001691220 -0.000389383 0.000464626 14 6 -0.020788739 0.008714004 0.016653613 15 1 0.004551606 0.000765096 -0.001308229 16 1 0.025853837 -0.001677011 -0.007744176 ------------------------------------------------------------------- Cartesian Forces: Max 0.050977041 RMS 0.015004994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009162460 RMS 0.002407525 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02585 0.00254 0.00495 0.00611 0.00834 Eigenvalues --- 0.00878 0.00976 0.01013 0.01072 0.01204 Eigenvalues --- 0.01273 0.01344 0.01365 0.01492 0.01610 Eigenvalues --- 0.01639 0.01854 0.01918 0.02042 0.02338 Eigenvalues --- 0.03207 0.03733 0.04309 0.04749 0.06191 Eigenvalues --- 0.06453 0.06696 0.08837 0.20193 0.22852 Eigenvalues --- 0.24331 0.26763 0.27135 0.29082 0.29884 Eigenvalues --- 0.30734 0.31436 0.32660 0.33578 0.34435 Eigenvalues --- 0.39048 0.39124 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30547 -0.27883 -0.22155 0.21683 0.18897 R6 D103 D32 A77 D25 1 -0.17676 -0.13609 -0.13140 -0.13095 0.12780 RFO step: Lambda0=4.190986022D-04 Lambda=-2.57915516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.01284334 RMS(Int)= 0.00041949 Iteration 2 RMS(Cart)= 0.00024399 RMS(Int)= 0.00032435 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00032435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02317 -0.00274 0.00000 -0.00299 -0.00254 2.02063 R2 2.02780 0.00010 0.00000 0.00115 0.00125 2.02905 R3 2.61715 -0.00794 0.00000 -0.00325 -0.00307 2.61408 R4 4.08398 -0.00002 0.00000 -0.05067 -0.05057 4.03341 R5 4.32559 0.00322 0.00000 0.03964 0.03941 4.36500 R6 4.69942 0.00310 0.00000 0.00099 0.00092 4.70034 R7 4.30881 0.00265 0.00000 0.02840 0.02824 4.33704 R8 4.82748 0.00121 0.00000 0.04448 0.04468 4.87216 R9 4.84805 0.00021 0.00000 -0.03714 -0.03730 4.81075 R10 2.03257 0.00033 0.00000 -0.00022 -0.00022 2.03235 R11 2.60531 -0.00332 0.00000 -0.00773 -0.00794 2.59737 R12 4.94197 0.00074 0.00000 0.01917 0.01898 4.96095 R13 4.64570 0.00636 0.00000 0.09631 0.09638 4.74208 R14 5.18407 0.00361 0.00000 0.05128 0.05123 5.23530 R15 5.13340 -0.00262 0.00000 -0.00138 -0.00159 5.13181 R16 4.84938 0.00535 0.00000 0.07410 0.07434 4.92372 R17 2.02568 -0.00046 0.00000 0.00019 0.00024 2.02592 R18 2.02012 -0.00362 0.00000 -0.00428 -0.00393 2.01619 R19 4.93976 0.00226 0.00000 0.04368 0.04364 4.98339 R20 3.98884 -0.00019 0.00000 0.00521 0.00530 3.99415 R21 4.74205 0.00048 0.00000 0.01342 0.01327 4.75532 R22 4.12944 0.00718 0.00000 0.09207 0.09189 4.22133 R23 4.58760 0.00313 0.00000 0.04247 0.04244 4.63004 R24 4.60415 0.00916 0.00000 0.11736 0.11750 4.72165 R25 4.09066 0.00607 0.00000 0.08680 0.08669 4.17735 R26 2.02227 -0.00295 0.00000 -0.00333 -0.00279 2.01948 R27 2.02573 -0.00071 0.00000 0.00041 0.00043 2.02616 R28 2.61831 -0.00754 0.00000 -0.00250 -0.00274 2.61556 R29 2.03262 0.00036 0.00000 -0.00022 -0.00022 2.03240 R30 2.60510 -0.00352 0.00000 -0.00785 -0.00803 2.59707 R31 2.02718 0.00038 0.00000 0.00091 0.00107 2.02825 R32 2.02084 -0.00333 0.00000 -0.00390 -0.00331 2.01754 A1 2.04200 -0.00223 0.00000 -0.00614 -0.00673 2.03528 A2 2.12378 0.00265 0.00000 0.00331 0.00134 2.12512 A3 1.91785 0.00079 0.00000 0.03654 0.03634 1.95420 A4 1.22108 0.00148 0.00000 0.03958 0.03967 1.26075 A5 2.11430 -0.00077 0.00000 -0.00342 -0.00403 2.11027 A6 1.48314 0.00031 0.00000 0.00854 0.00864 1.49178 A7 1.49183 0.00014 0.00000 0.00155 0.00161 1.49344 A8 2.05685 0.00187 0.00000 0.02861 0.02858 2.08543 A9 0.78255 -0.00167 0.00000 -0.00397 -0.00421 0.77834 A10 1.51125 -0.00204 0.00000 -0.03156 -0.03171 1.47955 A11 2.06239 0.00113 0.00000 0.00391 0.00353 2.06592 A12 2.15738 -0.00201 0.00000 -0.00997 -0.01032 2.14706 A13 1.29119 -0.00196 0.00000 -0.02518 -0.02523 1.26596 A14 1.80101 -0.00275 0.00000 -0.02932 -0.02948 1.77152 A15 2.06563 -0.00353 0.00000 -0.04180 -0.04194 2.02369 A16 2.06283 0.00081 0.00000 0.00474 0.00471 2.06754 A17 1.97225 -0.00013 0.00000 -0.00766 -0.00771 1.96454 A18 1.55169 0.00066 0.00000 -0.00403 -0.00384 1.54785 A19 2.25192 -0.00100 0.00000 -0.01167 -0.01176 2.24016 A20 1.99911 -0.00022 0.00000 -0.00400 -0.00412 1.99499 A21 1.59627 0.00033 0.00000 -0.00284 -0.00274 1.59353 A22 1.74110 -0.00195 0.00000 -0.00447 -0.00455 1.73654 A23 1.97133 -0.00236 0.00000 -0.01493 -0.01507 1.95626 A24 0.94836 -0.00250 0.00000 -0.00665 -0.00683 0.94153 A25 1.10413 -0.00316 0.00000 -0.01717 -0.01728 1.08686 A26 0.84384 -0.00240 0.00000 -0.01392 -0.01411 0.82972 A27 1.10100 -0.00292 0.00000 -0.01701 -0.01723 1.08377 A28 1.06845 -0.00333 0.00000 -0.02851 -0.02843 1.04003 A29 0.82800 -0.00163 0.00000 -0.01234 -0.01253 0.81546 A30 2.11683 -0.00097 0.00000 -0.00240 -0.00276 2.11408 A31 2.11790 0.00108 0.00000 0.00007 -0.00098 2.11692 A32 2.18151 -0.00011 0.00000 -0.00163 -0.00165 2.17986 A33 2.04728 -0.00039 0.00000 -0.00097 -0.00192 2.04537 A34 2.18555 0.00083 0.00000 0.01348 0.01340 2.19895 A35 1.43422 0.00180 0.00000 0.01711 0.01726 1.45148 A36 1.33980 0.00239 0.00000 0.02811 0.02812 1.36792 A37 1.13369 0.00321 0.00000 0.04157 0.04193 1.17562 A38 1.86277 0.00226 0.00000 0.03485 0.03488 1.89765 A39 0.86096 -0.00121 0.00000 -0.00815 -0.00821 0.85275 A40 0.90907 -0.00183 0.00000 -0.01472 -0.01489 0.89418 A41 0.78867 -0.00138 0.00000 -0.00840 -0.00851 0.78016 A42 1.69743 0.00046 0.00000 0.01207 0.01207 1.70950 A43 0.76496 -0.00127 0.00000 0.00095 0.00081 0.76577 A44 0.89967 -0.00189 0.00000 -0.00514 -0.00547 0.89420 A45 1.92851 0.00125 0.00000 0.04390 0.04385 1.97236 A46 1.39768 0.00174 0.00000 0.02829 0.02838 1.42607 A47 0.85412 -0.00188 0.00000 0.00012 -0.00002 0.85411 A48 1.24336 0.00181 0.00000 0.04291 0.04316 1.28652 A49 1.42188 0.00160 0.00000 0.01950 0.01967 1.44156 A50 2.12276 0.00045 0.00000 0.01541 0.01547 2.13823 A51 2.20712 -0.00007 0.00000 0.02253 0.02243 2.22955 A52 2.04929 -0.00134 0.00000 -0.00200 -0.00341 2.04588 A53 2.11691 0.00211 0.00000 -0.00153 -0.00330 2.11361 A54 2.11283 -0.00122 0.00000 -0.00463 -0.00548 2.10735 A55 0.83283 -0.00190 0.00000 -0.00897 -0.00924 0.82358 A56 1.10903 -0.00291 0.00000 -0.01576 -0.01595 1.09308 A57 1.07715 -0.00338 0.00000 -0.02622 -0.02613 1.05102 A58 1.54422 0.00044 0.00000 -0.00434 -0.00418 1.54004 A59 2.04373 -0.00385 0.00000 -0.02825 -0.02850 2.01523 A60 0.84376 -0.00212 0.00000 -0.01611 -0.01613 0.82763 A61 2.24312 -0.00106 0.00000 -0.01169 -0.01174 2.23138 A62 1.73851 -0.00144 0.00000 -0.01618 -0.01623 1.72228 A63 2.00984 -0.00070 0.00000 -0.00821 -0.00828 2.00155 A64 2.00786 -0.00243 0.00000 -0.02869 -0.02870 1.97915 A65 1.59037 0.00032 0.00000 -0.00323 -0.00312 1.58725 A66 2.06131 0.00091 0.00000 0.00392 0.00374 2.06505 A67 2.15742 -0.00194 0.00000 -0.01071 -0.01122 2.14621 A68 2.06382 0.00093 0.00000 0.00535 0.00519 2.06902 A69 0.85168 -0.00092 0.00000 -0.00490 -0.00501 0.84667 A70 0.88056 -0.00110 0.00000 -0.00681 -0.00714 0.87342 A71 2.24439 -0.00012 0.00000 0.00371 0.00349 2.24788 A72 0.81137 -0.00181 0.00000 -0.01262 -0.01262 0.79875 A73 2.10716 0.00168 0.00000 0.01610 0.01618 2.12334 A74 1.50727 0.00043 0.00000 0.00346 0.00347 1.51074 A75 1.13634 0.00403 0.00000 0.04855 0.04866 1.18501 A76 1.42646 0.00073 0.00000 0.00997 0.01010 1.43656 A77 1.88554 0.00288 0.00000 0.03841 0.03837 1.92391 A78 2.11409 -0.00112 0.00000 -0.00397 -0.00439 2.10971 A79 2.12201 0.00178 0.00000 0.00238 0.00065 2.12266 A80 2.04533 -0.00107 0.00000 -0.00297 -0.00382 2.04151 D1 -2.19150 0.00031 0.00000 -0.01856 -0.01843 -2.20992 D2 1.03368 0.00518 0.00000 0.06583 0.06594 1.09961 D3 -0.54082 0.00021 0.00000 0.00888 0.00880 -0.53202 D4 -0.90455 0.00260 0.00000 0.01182 0.01141 -0.89314 D5 3.10132 -0.00263 0.00000 -0.04101 -0.04118 3.06015 D6 -0.07763 -0.00510 0.00000 -0.08342 -0.08345 -0.16108 D7 -0.98079 -0.00461 0.00000 -0.06553 -0.06573 -1.04653 D8 -0.95578 -0.00447 0.00000 -0.06868 -0.06884 -1.02463 D9 -1.28348 -0.00397 0.00000 -0.07324 -0.07296 -1.35644 D10 0.04675 0.00250 0.00000 0.04696 0.04688 0.09363 D11 -3.13220 0.00003 0.00000 0.00455 0.00461 -3.12760 D12 2.24782 0.00052 0.00000 0.02244 0.02233 2.27015 D13 2.27283 0.00066 0.00000 0.01930 0.01921 2.29205 D14 1.94514 0.00116 0.00000 0.01473 0.01509 1.96023 D15 -1.74072 0.00147 0.00000 0.02615 0.02626 -1.71446 D16 1.36351 -0.00101 0.00000 -0.01626 -0.01602 1.34749 D17 0.46035 -0.00051 0.00000 0.00163 0.00170 0.46205 D18 0.48536 -0.00038 0.00000 -0.00151 -0.00141 0.48395 D19 0.15767 0.00013 0.00000 -0.00608 -0.00553 0.15213 D20 -0.52234 0.00032 0.00000 -0.01968 -0.01945 -0.54179 D21 -1.06003 0.00011 0.00000 -0.01976 -0.01961 -1.07964 D22 -1.53351 0.00057 0.00000 -0.01776 -0.01747 -1.55097 D23 -3.14085 0.00028 0.00000 -0.01765 -0.01750 3.12484 D24 -1.02527 0.00054 0.00000 -0.02187 -0.02142 -1.04668 D25 -3.12421 -0.00025 0.00000 0.00927 0.00921 -3.11500 D26 0.07074 0.00625 0.00000 0.08474 0.08462 0.15536 D27 -1.32043 0.00144 0.00000 0.03079 0.03064 -1.28978 D28 -0.01999 -0.00272 0.00000 -0.03316 -0.03313 -0.05312 D29 -3.10822 0.00379 0.00000 0.04230 0.04229 -3.06594 D30 1.78379 -0.00103 0.00000 -0.01165 -0.01169 1.77210 D31 -2.16364 -0.00155 0.00000 -0.02276 -0.02257 -2.18621 D32 1.03131 0.00496 0.00000 0.05271 0.05284 1.08416 D33 -0.35986 0.00014 0.00000 -0.00124 -0.00114 -0.36099 D34 -1.79563 -0.00249 0.00000 -0.02118 -0.02127 -1.81690 D35 1.39933 0.00402 0.00000 0.05428 0.05414 1.45347 D36 0.00816 -0.00080 0.00000 0.00033 0.00016 0.00832 D37 2.43850 0.00043 0.00000 0.00526 0.00519 2.44369 D38 1.42623 0.00045 0.00000 0.00127 0.00117 1.42740 D39 1.90333 0.00018 0.00000 -0.00401 -0.00378 1.89955 D40 -1.63817 0.00006 0.00000 0.00402 0.00390 -1.63426 D41 -2.65043 0.00008 0.00000 0.00003 -0.00012 -2.65055 D42 -2.17333 -0.00019 0.00000 -0.00525 -0.00508 -2.17841 D43 -2.02044 -0.00040 0.00000 0.00340 0.00324 -2.01720 D44 -3.03271 -0.00038 0.00000 -0.00059 -0.00078 -3.03349 D45 -2.55561 -0.00065 0.00000 -0.00587 -0.00573 -2.56134 D46 -2.45780 -0.00075 0.00000 -0.00274 -0.00263 -2.46043 D47 2.81312 -0.00073 0.00000 -0.00673 -0.00665 2.80647 D48 -2.99297 -0.00100 0.00000 -0.01201 -0.01160 -3.00457 D49 -1.00942 0.00105 0.00000 0.03331 0.03316 -0.97626 D50 0.41212 0.00069 0.00000 0.01718 0.01707 0.42918 D51 1.93465 -0.00126 0.00000 -0.00307 -0.00296 1.93169 D52 1.10437 -0.00005 0.00000 0.01228 0.01214 1.11651 D53 2.39381 0.00061 0.00000 0.00264 0.00269 2.39650 D54 -2.36684 -0.00134 0.00000 -0.01761 -0.01734 -2.38418 D55 3.08607 -0.00013 0.00000 -0.00226 -0.00224 3.08383 D56 1.67691 0.00203 0.00000 0.01792 0.01778 1.69469 D57 -3.08374 0.00008 0.00000 -0.00233 -0.00225 -3.08599 D58 2.36916 0.00129 0.00000 0.01302 0.01286 2.38202 D59 -3.09361 0.00017 0.00000 -0.00515 -0.00500 -3.09861 D60 -1.57108 -0.00178 0.00000 -0.02540 -0.02503 -1.59610 D61 -2.40136 -0.00057 0.00000 -0.01004 -0.00992 -2.41128 D62 2.66369 -0.00044 0.00000 0.00658 0.00651 2.67020 D63 1.57519 0.00106 0.00000 0.01827 0.01802 1.59320 D64 2.03147 0.00036 0.00000 0.01866 0.01847 2.04994 D65 -1.35424 -0.00130 0.00000 -0.01424 -0.01420 -1.36844 D66 -2.44273 0.00020 0.00000 -0.00255 -0.00270 -2.44544 D67 -1.98645 -0.00050 0.00000 -0.00216 -0.00225 -1.98870 D68 -3.12749 -0.00048 0.00000 -0.00493 -0.00486 -3.13235 D69 2.06720 0.00102 0.00000 0.00676 0.00664 2.07384 D70 2.52348 0.00032 0.00000 0.00715 0.00709 2.53058 D71 -2.66680 -0.00051 0.00000 -0.00138 -0.00148 -2.66828 D72 2.52789 0.00100 0.00000 0.01032 0.01002 2.53791 D73 2.98417 0.00029 0.00000 0.01070 0.01047 2.99465 D74 2.99395 0.00027 0.00000 0.00933 0.00897 3.00292 D75 2.07146 -0.00023 0.00000 0.01071 0.01047 2.08194 D76 -1.98820 -0.00053 0.00000 -0.00077 -0.00092 -1.98912 D77 -2.69109 0.00020 0.00000 0.00288 0.00277 -2.68832 D78 2.66961 -0.00030 0.00000 0.00426 0.00428 2.67389 D79 -1.39005 -0.00060 0.00000 -0.00722 -0.00712 -1.39717 D80 2.55484 0.00063 0.00000 0.00329 0.00318 2.55801 D81 1.63235 0.00013 0.00000 0.00467 0.00468 1.63704 D82 -2.42731 -0.00017 0.00000 -0.00681 -0.00671 -2.43402 D83 -1.97441 0.00015 0.00000 -0.00535 -0.00526 -1.97967 D84 -1.09433 0.00195 0.00000 0.02650 0.02638 -1.06795 D85 0.50065 -0.00136 0.00000 -0.00667 -0.00674 0.49391 D86 0.16048 -0.00055 0.00000 -0.00739 -0.00716 0.15332 D87 -1.68786 0.00012 0.00000 0.01406 0.01407 -1.67379 D88 1.41495 -0.00294 0.00000 -0.03047 -0.03034 1.38461 D89 0.50250 -0.00063 0.00000 -0.00302 -0.00311 0.49939 D90 0.16234 0.00018 0.00000 -0.00374 -0.00353 0.15881 D91 -1.68600 0.00085 0.00000 0.01770 0.01770 -1.66830 D92 1.41681 -0.00222 0.00000 -0.02682 -0.02671 1.39009 D93 -1.00052 -0.00445 0.00000 -0.06686 -0.06696 -1.06748 D94 -1.34068 -0.00365 0.00000 -0.06758 -0.06738 -1.40806 D95 3.09416 -0.00298 0.00000 -0.04613 -0.04615 3.04801 D96 -0.08621 -0.00604 0.00000 -0.09066 -0.09056 -0.17678 D97 2.24153 0.00101 0.00000 0.03146 0.03128 2.27281 D98 1.90137 0.00181 0.00000 0.03074 0.03086 1.93223 D99 0.05303 0.00248 0.00000 0.05218 0.05209 0.10512 D100 -3.12735 -0.00058 0.00000 0.00766 0.00768 -3.11967 D101 0.00707 -0.00083 0.00000 -0.00142 -0.00169 0.00538 D102 -1.83997 -0.00189 0.00000 -0.01598 -0.01606 -1.85604 D103 1.36697 0.00597 0.00000 0.06929 0.06923 1.43621 D104 -1.28147 0.00081 0.00000 0.02180 0.02153 -1.25994 D105 -3.12851 -0.00025 0.00000 0.00724 0.00716 -3.12135 D106 0.07843 0.00761 0.00000 0.09251 0.09246 0.17089 D107 1.82128 -0.00226 0.00000 -0.02282 -0.02301 1.79827 D108 -0.02576 -0.00332 0.00000 -0.03738 -0.03738 -0.06314 D109 -3.10200 0.00454 0.00000 0.04789 0.04792 -3.05408 Item Value Threshold Converged? Maximum Force 0.009162 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.094901 0.001800 NO RMS Displacement 0.012888 0.001200 NO Predicted change in Energy=-1.222805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349640 1.362815 1.405330 2 1 0 0.316313 0.297605 1.492269 3 1 0 0.502014 1.914989 2.313499 4 6 0 0.011896 2.008315 0.229399 5 1 0 -0.008975 3.083573 0.224514 6 6 0 -0.208750 1.343501 -0.953182 7 1 0 -0.445491 1.876467 -1.852756 8 1 0 -0.266128 0.278689 -0.987922 9 6 0 2.380951 1.049677 0.829713 10 1 0 2.450715 2.115888 0.810498 11 1 0 2.679150 0.554881 1.732966 12 6 0 2.142963 0.327807 -0.327002 13 1 0 2.168268 -0.746012 -0.272552 14 6 0 1.783505 0.916829 -1.515519 15 1 0 1.588948 0.322784 -2.388007 16 1 0 1.817848 1.975603 -1.648422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069271 0.000000 3 H 1.073725 1.823413 0.000000 4 C 1.383314 2.148031 2.142989 0.000000 5 H 2.117532 3.078088 2.447562 1.075471 0.000000 6 C 2.423789 2.711055 3.391606 1.374467 2.110623 7 H 3.392815 3.776551 4.272813 2.135873 2.441864 8 H 2.698547 2.547733 3.763895 2.133255 3.066513 9 C 2.134388 2.295065 2.545740 2.625221 3.196051 10 H 2.309861 2.885591 2.469172 2.509399 2.707373 11 H 2.487311 2.388959 2.631888 3.389311 3.986945 12 C 2.699670 2.578238 3.490574 2.770403 3.539668 13 H 3.251130 2.762873 4.067554 3.533867 4.433191 14 C 3.284240 3.403363 4.159318 2.715636 3.306884 15 H 4.123949 4.083720 5.081408 3.489831 4.123176 16 H 3.443334 3.864482 4.175155 2.605522 2.841262 6 7 8 9 10 6 C 0.000000 7 H 1.072068 0.000000 8 H 1.066923 1.825651 0.000000 9 C 3.157784 3.983465 3.302309 0.000000 10 H 3.283277 3.941859 3.740434 1.068663 0.000000 11 H 4.022099 4.936332 4.019225 1.072200 1.827532 12 C 2.637099 3.380290 2.498589 1.384096 2.141459 13 H 3.237212 4.025690 2.736430 2.117716 3.072986 14 C 2.113612 2.450114 2.210560 2.423778 2.700605 15 H 2.516407 2.615218 2.324540 3.392545 3.766736 16 H 2.233834 2.274705 2.767442 2.704732 2.542929 11 12 13 14 15 11 H 0.000000 12 C 2.140684 0.000000 13 H 2.444468 1.075497 0.000000 14 C 3.389077 1.374310 2.111409 0.000000 15 H 4.269055 2.134174 2.439895 1.073302 0.000000 16 H 3.767503 2.137073 3.069691 1.067635 1.825155 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 1.532756 0.507602 -0.308845 2 1 0 1.210639 0.770014 -1.294096 3 1 0 2.277104 1.139350 0.138062 4 6 0 1.169659 -0.689716 0.281197 5 1 0 1.585701 -0.932389 1.242788 6 6 0 0.234550 -1.538647 -0.261064 7 1 0 -0.041687 -2.448243 0.234575 8 1 0 -0.156938 -1.378896 -1.240626 9 6 0 -0.231845 1.529736 0.321262 10 1 0 0.115189 1.339701 1.313983 11 1 0 0.023633 2.475262 -0.114999 12 6 0 -1.159962 0.699467 -0.282869 13 1 0 -1.543848 0.980020 -1.247554 14 6 0 -1.539801 -0.509556 0.248842 15 1 0 -2.249359 -1.135550 -0.257751 16 1 0 -1.252582 -0.802581 1.234482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923402 4.0116790 2.4670670 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 232.1563128876 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) = -231.591917904 A.U. after 14 cycles Convg = 0.3216D-08 -V/T = 2.0011 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 0.025421181 -0.001610171 -0.014311622 2 1 -0.018542717 0.000992171 0.004469961 3 1 -0.002853748 -0.000643567 0.000249569 4 6 -0.040121380 -0.000159968 0.010077462 5 1 0.001823374 0.000233921 0.000059143 6 6 0.018227415 -0.004241563 -0.003374777 7 1 -0.007855450 -0.000639579 0.001250445 8 1 -0.023820790 0.000360515 0.003707891 9 6 -0.023530556 -0.000677446 0.001925634 10 1 0.018108709 -0.001064014 -0.003053658 11 1 0.005952247 0.000884792 -0.000879624 12 6 0.041844924 0.000557911 -0.004301837 13 1 -0.001793451 -0.000246416 0.000455992 14 6 -0.017183067 0.005755902 0.011138290 15 1 0.003542326 0.001066217 -0.001100292 16 1 0.020780982 -0.000568706 -0.006312577 ------------------------------------------------------------------- Cartesian Forces: Max 0.041844924 RMS 0.012578300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007573139 RMS 0.001820101 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02596 0.00254 0.00552 0.00627 0.00840 Eigenvalues --- 0.00876 0.00974 0.01012 0.01067 0.01204 Eigenvalues --- 0.01271 0.01338 0.01372 0.01486 0.01604 Eigenvalues --- 0.01632 0.01852 0.01911 0.02036 0.02332 Eigenvalues --- 0.03203 0.03729 0.04298 0.04731 0.06165 Eigenvalues --- 0.06426 0.06668 0.08784 0.20154 0.22820 Eigenvalues --- 0.24300 0.26732 0.27083 0.29040 0.29852 Eigenvalues --- 0.30686 0.31408 0.32644 0.33569 0.34399 Eigenvalues --- 0.39048 0.39123 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30568 -0.28087 -0.22251 0.21738 0.19041 R6 D103 D32 A77 D25 1 -0.17668 -0.13387 -0.12925 -0.12914 0.12684 RFO step: Lambda0=4.420977892D-05 Lambda=-2.05658616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.01273927 RMS(Int)= 0.00047857 Iteration 2 RMS(Cart)= 0.00027245 RMS(Int)= 0.00036788 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02063 -0.00140 0.00000 -0.00051 -0.00008 2.02055 R2 2.02905 0.00009 0.00000 0.00090 0.00105 2.03010 R3 2.61408 -0.00382 0.00000 -0.00165 -0.00160 2.61249 R4 4.03341 -0.00080 0.00000 -0.04435 -0.04439 3.98902 R5 4.36500 0.00263 0.00000 0.04237 0.04219 4.40719 R6 4.70034 0.00181 0.00000 0.00133 0.00118 4.70152 R7 4.33704 0.00211 0.00000 0.03498 0.03497 4.37201 R8 4.87216 0.00185 0.00000 0.05008 0.05044 4.92260 R9 4.81075 -0.00050 0.00000 -0.03153 -0.03177 4.77898 R10 2.03235 0.00020 0.00000 -0.00026 -0.00026 2.03209 R11 2.59737 -0.00136 0.00000 0.00057 0.00033 2.59770 R12 4.96095 0.00106 0.00000 0.02054 0.02034 4.98129 R13 4.74208 0.00551 0.00000 0.09792 0.09813 4.84021 R14 5.23530 0.00310 0.00000 0.04711 0.04710 5.28241 R15 5.13181 -0.00131 0.00000 -0.00888 -0.00929 5.12252 R16 4.92372 0.00465 0.00000 0.07757 0.07791 5.00163 R17 2.02592 -0.00019 0.00000 0.00083 0.00097 2.02688 R18 2.01619 -0.00181 0.00000 -0.00050 0.00011 2.01630 R19 4.98339 0.00220 0.00000 0.03343 0.03330 5.01669 R20 3.99415 -0.00033 0.00000 -0.01684 -0.01688 3.97726 R21 4.75532 0.00023 0.00000 -0.00392 -0.00417 4.75115 R22 4.22133 0.00565 0.00000 0.08611 0.08600 4.30733 R23 4.63004 0.00235 0.00000 0.02807 0.02796 4.65801 R24 4.72165 0.00757 0.00000 0.12058 0.12075 4.84240 R25 4.17735 0.00503 0.00000 0.08350 0.08337 4.26072 R26 2.01948 -0.00152 0.00000 -0.00044 0.00007 2.01955 R27 2.02616 -0.00020 0.00000 0.00125 0.00128 2.02745 R28 2.61556 -0.00348 0.00000 -0.00110 -0.00146 2.61411 R29 2.03240 0.00023 0.00000 -0.00027 -0.00027 2.03213 R30 2.59707 -0.00144 0.00000 0.00066 0.00053 2.59760 R31 2.02825 0.00019 0.00000 0.00103 0.00129 2.02953 R32 2.01754 -0.00173 0.00000 -0.00033 0.00049 2.01803 A1 2.03528 -0.00129 0.00000 -0.00593 -0.00653 2.02875 A2 2.12512 0.00116 0.00000 -0.00329 -0.00522 2.11990 A3 1.95420 0.00113 0.00000 0.03663 0.03659 1.99078 A4 1.26075 0.00160 0.00000 0.04038 0.04058 1.30133 A5 2.11027 -0.00050 0.00000 -0.00321 -0.00381 2.10647 A6 1.49178 0.00033 0.00000 0.00847 0.00855 1.50033 A7 1.49344 0.00007 0.00000 0.00208 0.00211 1.49555 A8 2.08543 0.00157 0.00000 0.02690 0.02697 2.11240 A9 0.77834 -0.00096 0.00000 -0.00442 -0.00463 0.77371 A10 1.47955 -0.00167 0.00000 -0.03252 -0.03276 1.44678 A11 2.06592 0.00061 0.00000 0.00249 0.00213 2.06805 A12 2.14706 -0.00123 0.00000 -0.00896 -0.00945 2.13761 A13 1.26596 -0.00151 0.00000 -0.02243 -0.02253 1.24343 A14 1.77152 -0.00192 0.00000 -0.02452 -0.02474 1.74678 A15 2.02369 -0.00262 0.00000 -0.03803 -0.03831 1.98538 A16 2.06754 0.00047 0.00000 0.00339 0.00333 2.07088 A17 1.96454 -0.00025 0.00000 -0.00862 -0.00864 1.95589 A18 1.54785 0.00026 0.00000 -0.00479 -0.00459 1.54326 A19 2.24016 -0.00076 0.00000 -0.01337 -0.01344 2.22673 A20 1.99499 -0.00026 0.00000 -0.00688 -0.00697 1.98802 A21 1.59353 0.00008 0.00000 -0.00624 -0.00603 1.58750 A22 1.73654 -0.00108 0.00000 -0.00718 -0.00729 1.72925 A23 1.95626 -0.00151 0.00000 -0.01757 -0.01773 1.93853 A24 0.94153 -0.00128 0.00000 -0.00388 -0.00410 0.93743 A25 1.08686 -0.00189 0.00000 -0.01545 -0.01563 1.07122 A26 0.82972 -0.00148 0.00000 -0.01333 -0.01355 0.81617 A27 1.08377 -0.00172 0.00000 -0.01408 -0.01434 1.06943 A28 1.04003 -0.00217 0.00000 -0.02648 -0.02646 1.01357 A29 0.81546 -0.00107 0.00000 -0.01099 -0.01128 0.80418 A30 2.11408 -0.00061 0.00000 -0.00376 -0.00437 2.10971 A31 2.11692 0.00038 0.00000 -0.00383 -0.00537 2.11155 A32 2.17986 -0.00005 0.00000 0.00313 0.00309 2.18295 A33 2.04537 -0.00033 0.00000 -0.00221 -0.00362 2.04175 A34 2.19895 0.00090 0.00000 0.01959 0.01950 2.21845 A35 1.45148 0.00136 0.00000 0.01900 0.01921 1.47069 A36 1.36792 0.00193 0.00000 0.03093 0.03102 1.39894 A37 1.17562 0.00279 0.00000 0.04982 0.05026 1.22588 A38 1.89765 0.00214 0.00000 0.04507 0.04504 1.94268 A39 0.85275 -0.00069 0.00000 -0.00389 -0.00401 0.84874 A40 0.89418 -0.00119 0.00000 -0.01147 -0.01179 0.88239 A41 0.78016 -0.00086 0.00000 -0.00559 -0.00582 0.77435 A42 1.70950 0.00045 0.00000 0.01087 0.01089 1.72039 A43 0.76577 -0.00066 0.00000 0.00015 0.00001 0.76578 A44 0.89420 -0.00111 0.00000 -0.00666 -0.00701 0.88719 A45 1.97236 0.00154 0.00000 0.04181 0.04177 2.01413 A46 1.42607 0.00147 0.00000 0.02611 0.02622 1.45228 A47 0.85411 -0.00095 0.00000 -0.00032 -0.00045 0.85366 A48 1.28652 0.00185 0.00000 0.04166 0.04192 1.32844 A49 1.44156 0.00120 0.00000 0.01748 0.01762 1.45917 A50 2.13823 0.00050 0.00000 0.01366 0.01375 2.15198 A51 2.22955 0.00040 0.00000 0.01935 0.01924 2.24879 A52 2.04588 -0.00088 0.00000 -0.00573 -0.00698 2.03889 A53 2.11361 0.00084 0.00000 -0.00542 -0.00702 2.10659 A54 2.10735 -0.00074 0.00000 -0.00399 -0.00466 2.10269 A55 0.82358 -0.00117 0.00000 -0.00957 -0.00986 0.81372 A56 1.09308 -0.00173 0.00000 -0.01393 -0.01419 1.07889 A57 1.05102 -0.00217 0.00000 -0.02530 -0.02533 1.02568 A58 1.54004 0.00016 0.00000 -0.00519 -0.00502 1.53503 A59 2.01523 -0.00265 0.00000 -0.03147 -0.03175 1.98348 A60 0.82763 -0.00135 0.00000 -0.01401 -0.01419 0.81344 A61 2.23138 -0.00080 0.00000 -0.01375 -0.01379 2.21759 A62 1.72228 -0.00098 0.00000 -0.01200 -0.01209 1.71018 A63 2.00155 -0.00059 0.00000 -0.01119 -0.01125 1.99030 A64 1.97915 -0.00177 0.00000 -0.02521 -0.02538 1.95377 A65 1.58725 0.00005 0.00000 -0.00728 -0.00706 1.58019 A66 2.06505 0.00054 0.00000 0.00312 0.00294 2.06799 A67 2.14621 -0.00129 0.00000 -0.01016 -0.01073 2.13547 A68 2.06902 0.00057 0.00000 0.00363 0.00338 2.07240 A69 0.84667 -0.00048 0.00000 -0.00159 -0.00174 0.84493 A70 0.87342 -0.00064 0.00000 -0.00418 -0.00463 0.86879 A71 2.24788 0.00013 0.00000 0.00760 0.00739 2.25527 A72 0.79875 -0.00115 0.00000 -0.00969 -0.00984 0.78891 A73 2.12334 0.00128 0.00000 0.01945 0.01950 2.14284 A74 1.51074 0.00031 0.00000 0.00393 0.00400 1.51474 A75 1.18501 0.00334 0.00000 0.05545 0.05567 1.24068 A76 1.43656 0.00063 0.00000 0.01161 0.01181 1.44837 A77 1.92391 0.00255 0.00000 0.04741 0.04736 1.97127 A78 2.10971 -0.00073 0.00000 -0.00420 -0.00482 2.10488 A79 2.12266 0.00066 0.00000 -0.00368 -0.00587 2.11680 A80 2.04151 -0.00070 0.00000 -0.00424 -0.00541 2.03610 D1 -2.20992 -0.00020 0.00000 -0.01900 -0.01897 -2.22890 D2 1.09961 0.00405 0.00000 0.06404 0.06385 1.16346 D3 -0.53202 0.00023 0.00000 0.00856 0.00846 -0.52356 D4 -0.89314 0.00144 0.00000 0.01051 0.01007 -0.88307 D5 3.06015 -0.00223 0.00000 -0.04063 -0.04061 3.01953 D6 -0.16108 -0.00443 0.00000 -0.08646 -0.08633 -0.24742 D7 -1.04653 -0.00376 0.00000 -0.06569 -0.06571 -1.11223 D8 -1.02463 -0.00375 0.00000 -0.06800 -0.06803 -1.09265 D9 -1.35644 -0.00358 0.00000 -0.07430 -0.07379 -1.43023 D10 0.09363 0.00226 0.00000 0.04619 0.04612 0.13975 D11 -3.12760 0.00007 0.00000 0.00036 0.00040 -3.12720 D12 2.27015 0.00074 0.00000 0.02113 0.02103 2.29117 D13 2.29205 0.00075 0.00000 0.01882 0.01870 2.31075 D14 1.96023 0.00092 0.00000 0.01252 0.01294 1.97317 D15 -1.71446 0.00136 0.00000 0.02542 0.02549 -1.68897 D16 1.34749 -0.00084 0.00000 -0.02041 -0.02023 1.32726 D17 0.46205 -0.00017 0.00000 0.00036 0.00040 0.46245 D18 0.48395 -0.00016 0.00000 -0.00195 -0.00192 0.48203 D19 0.15213 0.00001 0.00000 -0.00825 -0.00768 0.14445 D20 -0.54179 -0.00023 0.00000 -0.02040 -0.02024 -0.56203 D21 -1.07964 -0.00039 0.00000 -0.02206 -0.02201 -1.10165 D22 -1.55097 -0.00008 0.00000 -0.02072 -0.02042 -1.57139 D23 3.12484 -0.00016 0.00000 -0.01662 -0.01654 3.10830 D24 -1.04668 -0.00010 0.00000 -0.02315 -0.02273 -1.06941 D25 -3.11500 -0.00011 0.00000 0.00211 0.00213 -3.11287 D26 0.15536 0.00523 0.00000 0.09444 0.09427 0.24964 D27 -1.28978 0.00131 0.00000 0.02908 0.02896 -1.26083 D28 -0.05312 -0.00230 0.00000 -0.04380 -0.04372 -0.09683 D29 -3.06594 0.00303 0.00000 0.04854 0.04843 -3.01750 D30 1.77210 -0.00088 0.00000 -0.01683 -0.01689 1.75521 D31 -2.18621 -0.00143 0.00000 -0.02942 -0.02922 -2.21543 D32 1.08416 0.00390 0.00000 0.06292 0.06293 1.14709 D33 -0.36099 -0.00001 0.00000 -0.00245 -0.00239 -0.36338 D34 -1.81690 -0.00192 0.00000 -0.02848 -0.02855 -1.84545 D35 1.45347 0.00341 0.00000 0.06386 0.06360 1.51706 D36 0.00832 -0.00050 0.00000 -0.00150 -0.00172 0.00660 D37 2.44369 0.00032 0.00000 0.00602 0.00593 2.44962 D38 1.42740 0.00026 0.00000 0.00218 0.00206 1.42946 D39 1.89955 0.00003 0.00000 -0.00136 -0.00115 1.89839 D40 -1.63426 0.00007 0.00000 0.00108 0.00098 -1.63329 D41 -2.65055 0.00001 0.00000 -0.00276 -0.00290 -2.65345 D42 -2.17841 -0.00022 0.00000 -0.00630 -0.00611 -2.18452 D43 -2.01720 -0.00016 0.00000 0.00197 0.00179 -2.01541 D44 -3.03349 -0.00022 0.00000 -0.00187 -0.00209 -3.03558 D45 -2.56134 -0.00045 0.00000 -0.00541 -0.00530 -2.56664 D46 -2.46043 -0.00041 0.00000 -0.00455 -0.00439 -2.46482 D47 2.80647 -0.00047 0.00000 -0.00839 -0.00827 2.79820 D48 -3.00457 -0.00070 0.00000 -0.01193 -0.01148 -3.01605 D49 -0.97626 0.00118 0.00000 0.02965 0.02955 -0.94671 D50 0.42918 0.00067 0.00000 0.01755 0.01745 0.44664 D51 1.93169 -0.00064 0.00000 -0.00286 -0.00275 1.92894 D52 1.11651 0.00026 0.00000 0.01401 0.01388 1.13039 D53 2.39650 0.00036 0.00000 0.00457 0.00462 2.40112 D54 -2.38418 -0.00095 0.00000 -0.01584 -0.01559 -2.39977 D55 3.08383 -0.00005 0.00000 0.00103 0.00105 3.08488 D56 1.69469 0.00128 0.00000 0.01669 0.01655 1.71124 D57 -3.08599 -0.00003 0.00000 -0.00372 -0.00366 -3.08965 D58 2.38202 0.00087 0.00000 0.01314 0.01298 2.39500 D59 -3.09861 -0.00003 0.00000 -0.00512 -0.00495 -3.10356 D60 -1.59610 -0.00134 0.00000 -0.02553 -0.02515 -1.62126 D61 -2.41128 -0.00044 0.00000 -0.00866 -0.00852 -2.41980 D62 2.67020 -0.00014 0.00000 0.00574 0.00572 2.67592 D63 1.59320 0.00090 0.00000 0.01641 0.01630 1.60950 D64 2.04994 0.00055 0.00000 0.01846 0.01828 2.06822 D65 -1.36844 -0.00096 0.00000 -0.01355 -0.01350 -1.38194 D66 -2.44544 0.00008 0.00000 -0.00288 -0.00293 -2.44836 D67 -1.98870 -0.00027 0.00000 -0.00083 -0.00094 -1.98965 D68 -3.13235 -0.00040 0.00000 -0.00580 -0.00575 -3.13810 D69 2.07384 0.00064 0.00000 0.00486 0.00483 2.07867 D70 2.53058 0.00029 0.00000 0.00692 0.00681 2.53738 D71 -2.66828 -0.00041 0.00000 -0.00336 -0.00350 -2.67178 D72 2.53791 0.00063 0.00000 0.00731 0.00708 2.54499 D73 2.99465 0.00028 0.00000 0.00936 0.00906 3.00370 D74 3.00292 0.00020 0.00000 0.00764 0.00717 3.01009 D75 2.08194 0.00005 0.00000 0.01012 0.00984 2.09178 D76 -1.98912 -0.00028 0.00000 -0.00028 -0.00052 -1.98964 D77 -2.68832 0.00001 0.00000 0.00116 0.00103 -2.68729 D78 2.67389 -0.00013 0.00000 0.00364 0.00370 2.67759 D79 -1.39717 -0.00047 0.00000 -0.00676 -0.00666 -1.40383 D80 2.55801 0.00029 0.00000 0.00113 0.00110 2.55912 D81 1.63704 0.00014 0.00000 0.00361 0.00378 1.64081 D82 -2.43402 -0.00019 0.00000 -0.00679 -0.00659 -2.44061 D83 -1.97967 -0.00009 0.00000 -0.00816 -0.00803 -1.98769 D84 -1.06795 0.00171 0.00000 0.03235 0.03231 -1.03564 D85 0.49391 -0.00081 0.00000 -0.00660 -0.00674 0.48717 D86 0.15332 -0.00042 0.00000 -0.00951 -0.00923 0.14409 D87 -1.67379 0.00039 0.00000 0.01487 0.01486 -1.65893 D88 1.38461 -0.00221 0.00000 -0.03351 -0.03340 1.35121 D89 0.49939 -0.00037 0.00000 -0.00403 -0.00421 0.49518 D90 0.15881 0.00002 0.00000 -0.00693 -0.00670 0.15210 D91 -1.66830 0.00082 0.00000 0.01745 0.01739 -1.65092 D92 1.39009 -0.00178 0.00000 -0.03093 -0.03087 1.35923 D93 -1.06748 -0.00367 0.00000 -0.06418 -0.06422 -1.13170 D94 -1.40806 -0.00328 0.00000 -0.06708 -0.06672 -1.47478 D95 3.04801 -0.00248 0.00000 -0.04270 -0.04263 3.00538 D96 -0.17678 -0.00507 0.00000 -0.09108 -0.09088 -0.26766 D97 2.27281 0.00110 0.00000 0.02739 0.02720 2.30001 D98 1.93223 0.00149 0.00000 0.02449 0.02470 1.95693 D99 0.10512 0.00230 0.00000 0.04887 0.04879 0.15391 D100 -3.11967 -0.00030 0.00000 0.00049 0.00054 -3.11913 D101 0.00538 -0.00059 0.00000 -0.00242 -0.00278 0.00260 D102 -1.85604 -0.00147 0.00000 -0.02030 -0.02039 -1.87642 D103 1.43621 0.00476 0.00000 0.07758 0.07725 1.51345 D104 -1.25994 0.00080 0.00000 0.02066 0.02035 -1.23959 D105 -3.12135 -0.00008 0.00000 0.00278 0.00274 -3.11861 D106 0.17089 0.00615 0.00000 0.10066 0.10038 0.27126 D107 1.79827 -0.00180 0.00000 -0.02785 -0.02804 1.77024 D108 -0.06314 -0.00268 0.00000 -0.04573 -0.04565 -0.10879 D109 -3.05408 0.00355 0.00000 0.05215 0.05198 -3.00210 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.096874 0.001800 NO RMS Displacement 0.012800 0.001200 NO Predicted change in Energy=-1.027399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362216 1.358648 1.391600 2 1 0 0.287677 0.296193 1.485871 3 1 0 0.503246 1.907706 2.304137 4 6 0 -0.005483 2.007298 0.227440 5 1 0 -0.019884 3.082522 0.221943 6 6 0 -0.211853 1.339279 -0.956115 7 1 0 -0.471196 1.871396 -1.850555 8 1 0 -0.317391 0.277728 -0.976500 9 6 0 2.375085 1.051984 0.834636 10 1 0 2.488336 2.114158 0.801757 11 1 0 2.693249 0.558817 1.732760 12 6 0 2.160279 0.328447 -0.324648 13 1 0 2.178285 -0.745360 -0.269822 14 6 0 1.777587 0.923765 -1.503057 15 1 0 1.598092 0.332265 -2.381321 16 1 0 1.864621 1.978562 -1.645301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069231 0.000000 3 H 1.074281 1.820166 0.000000 4 C 1.382468 2.144172 2.140420 0.000000 5 H 2.117980 3.075019 2.447323 1.075335 0.000000 6 C 2.416959 2.702009 3.385811 1.374641 2.112716 7 H 3.386599 3.766814 4.267590 2.133874 2.442490 8 H 2.690381 2.535689 3.754045 2.130298 3.064580 9 C 2.110898 2.313568 2.528927 2.635985 3.199118 10 H 2.332187 2.935287 2.498070 2.561327 2.750469 11 H 2.487938 2.432428 2.634784 3.412806 4.001593 12 C 2.690697 2.604930 3.485733 2.795330 3.554829 13 H 3.238098 2.782389 4.058298 3.548695 4.441448 14 C 3.251374 3.398142 4.133619 2.710720 3.296477 15 H 4.100705 4.083340 5.063025 3.490390 4.118100 16 H 3.444456 3.888619 4.178088 2.646747 2.873445 6 7 8 9 10 6 C 0.000000 7 H 1.072581 0.000000 8 H 1.066979 1.824117 0.000000 9 C 3.159362 3.997875 3.336032 0.000000 10 H 3.313845 3.981523 3.795626 1.068701 0.000000 11 H 4.034698 4.957492 4.059933 1.072879 1.824237 12 C 2.654721 3.410828 2.562486 1.383325 2.136627 13 H 3.244915 4.045476 2.788279 2.118727 3.069407 14 C 2.104678 2.464911 2.254675 2.416247 2.689677 15 H 2.514198 2.632981 2.376041 3.385867 3.754952 16 H 2.279343 2.347266 2.846280 2.696147 2.528932 11 12 13 14 15 11 H 0.000000 12 C 2.137769 0.000000 13 H 2.444668 1.075356 0.000000 14 C 3.382622 1.374592 2.113624 0.000000 15 H 4.263375 2.132129 2.440559 1.073983 0.000000 16 H 3.756807 2.134108 3.067585 1.067897 1.822926 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 1.432163 0.706867 -0.302004 2 1 0 1.116485 0.899780 -1.305192 3 1 0 2.090881 1.433341 0.136637 4 6 0 1.261527 -0.534509 0.282022 5 1 0 1.697121 -0.710569 1.249290 6 6 0 0.441221 -1.497143 -0.256560 7 1 0 0.307320 -2.442497 0.232119 8 1 0 0.079964 -1.413881 -1.257063 9 6 0 -0.431462 1.485725 0.311324 10 1 0 -0.106817 1.364416 1.322270 11 1 0 -0.321133 2.462475 -0.118625 12 6 0 -1.253657 0.545938 -0.283977 13 1 0 -1.662092 0.763212 -1.254731 14 6 0 -1.443450 -0.707459 0.247510 15 1 0 -2.071863 -1.422646 -0.249525 16 1 0 -1.167916 -0.930149 1.254930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942760 4.0107209 2.4681505 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 232.0950691297 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) = -231.602137038 A.U. after 14 cycles Convg = 0.5798D-08 -V/T = 2.0012 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 0.022727677 -0.001875249 -0.009716070 2 1 -0.015419150 0.000768157 0.003791126 3 1 -0.002251755 -0.000695346 0.000031863 4 6 -0.032785751 0.000147909 0.007397439 5 1 0.001804952 0.000164363 -0.000104388 6 6 0.015442289 -0.003324322 -0.003463682 7 1 -0.006017661 -0.000810059 0.000892338 8 1 -0.018810762 0.000118117 0.002655962 9 6 -0.019409545 0.000056435 0.003527960 10 1 0.014494089 -0.000610925 -0.002154024 11 1 0.004421770 0.000967810 -0.000584237 12 6 0.032953887 0.000322820 -0.004672017 13 1 -0.001822578 -0.000174404 0.000407625 14 6 -0.013794059 0.004171242 0.007765772 15 1 0.002637828 0.001262365 -0.000758986 16 1 0.015828769 -0.000488913 -0.005016683 ------------------------------------------------------------------- Cartesian Forces: Max 0.032953887 RMS 0.010160530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005940653 RMS 0.001392781 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02593 0.00256 0.00577 0.00678 0.00856 Eigenvalues --- 0.00876 0.00971 0.01010 0.01063 0.01204 Eigenvalues --- 0.01269 0.01331 0.01377 0.01482 0.01594 Eigenvalues --- 0.01626 0.01847 0.01905 0.02027 0.02331 Eigenvalues --- 0.03197 0.03723 0.04284 0.04705 0.06124 Eigenvalues --- 0.06382 0.06621 0.08704 0.20092 0.22764 Eigenvalues --- 0.24238 0.26676 0.26997 0.28962 0.29799 Eigenvalues --- 0.30589 0.31365 0.32610 0.33547 0.34341 Eigenvalues --- 0.39048 0.39120 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30591 -0.28348 -0.22407 0.21761 0.19116 R6 D103 A77 D32 D25 1 -0.17709 -0.13075 -0.12751 -0.12654 0.12590 RFO step: Lambda0=1.453089971D-07 Lambda=-1.54357666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.01248612 RMS(Int)= 0.00052477 Iteration 2 RMS(Cart)= 0.00029316 RMS(Int)= 0.00040124 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02055 -0.00070 0.00000 0.00106 0.00151 2.02207 R2 2.03010 0.00004 0.00000 0.00066 0.00083 2.03093 R3 2.61249 -0.00155 0.00000 0.00007 0.00003 2.61252 R4 3.98902 -0.00108 0.00000 -0.04220 -0.04233 3.94669 R5 4.40719 0.00202 0.00000 0.04118 0.04100 4.44820 R6 4.70152 0.00091 0.00000 -0.00264 -0.00281 4.69871 R7 4.37201 0.00168 0.00000 0.03935 0.03942 4.41142 R8 4.92260 0.00205 0.00000 0.05693 0.05737 4.97998 R9 4.77898 -0.00080 0.00000 -0.03033 -0.03062 4.74836 R10 2.03209 0.00014 0.00000 -0.00020 -0.00020 2.03189 R11 2.59770 -0.00045 0.00000 0.00448 0.00420 2.60189 R12 4.98129 0.00105 0.00000 0.02055 0.02036 5.00165 R13 4.84021 0.00454 0.00000 0.09882 0.09911 4.93932 R14 5.28241 0.00249 0.00000 0.04433 0.04437 5.32678 R15 5.12252 -0.00068 0.00000 -0.01326 -0.01374 5.10878 R16 5.00163 0.00379 0.00000 0.07859 0.07899 5.08062 R17 2.02688 -0.00007 0.00000 0.00125 0.00144 2.02832 R18 2.01630 -0.00095 0.00000 0.00166 0.00241 2.01871 R19 5.01669 0.00172 0.00000 0.02440 0.02420 5.04090 R20 3.97726 -0.00049 0.00000 -0.03111 -0.03123 3.94604 R21 4.75115 -0.00008 0.00000 -0.01641 -0.01670 4.73444 R22 4.30733 0.00418 0.00000 0.07756 0.07746 4.38479 R23 4.65801 0.00156 0.00000 0.01593 0.01579 4.67380 R24 4.84240 0.00594 0.00000 0.12035 0.12055 4.96295 R25 4.26072 0.00390 0.00000 0.07940 0.07922 4.33994 R26 2.01955 -0.00076 0.00000 0.00131 0.00179 2.02134 R27 2.02745 0.00000 0.00000 0.00149 0.00152 2.02897 R28 2.61411 -0.00128 0.00000 0.00026 -0.00019 2.61391 R29 2.03213 0.00016 0.00000 -0.00018 -0.00018 2.03194 R30 2.59760 -0.00049 0.00000 0.00470 0.00460 2.60220 R31 2.02953 0.00002 0.00000 0.00098 0.00128 2.03081 R32 2.01803 -0.00098 0.00000 0.00158 0.00247 2.02051 A1 2.02875 -0.00074 0.00000 -0.00661 -0.00726 2.02149 A2 2.11990 0.00030 0.00000 -0.00843 -0.01036 2.10955 A3 1.99078 0.00118 0.00000 0.03787 0.03795 2.02873 A4 1.30133 0.00151 0.00000 0.04127 0.04156 1.34288 A5 2.10647 -0.00034 0.00000 -0.00364 -0.00423 2.10223 A6 1.50033 0.00029 0.00000 0.00730 0.00736 1.50768 A7 1.49555 0.00004 0.00000 0.00232 0.00232 1.49787 A8 2.11240 0.00123 0.00000 0.02649 0.02666 2.13905 A9 0.77371 -0.00057 0.00000 -0.00449 -0.00467 0.76904 A10 1.44678 -0.00135 0.00000 -0.03454 -0.03486 1.41192 A11 2.06805 0.00030 0.00000 0.00142 0.00105 2.06911 A12 2.13761 -0.00078 0.00000 -0.00905 -0.00967 2.12794 A13 1.24343 -0.00110 0.00000 -0.02069 -0.02085 1.22258 A14 1.74678 -0.00132 0.00000 -0.02187 -0.02216 1.72462 A15 1.98538 -0.00194 0.00000 -0.03568 -0.03605 1.94933 A16 2.07088 0.00027 0.00000 0.00227 0.00215 2.07303 A17 1.95589 -0.00031 0.00000 -0.01005 -0.01005 1.94584 A18 1.54326 0.00005 0.00000 -0.00598 -0.00577 1.53749 A19 2.22673 -0.00061 0.00000 -0.01577 -0.01582 2.21091 A20 1.98802 -0.00029 0.00000 -0.00997 -0.01003 1.97799 A21 1.58750 -0.00003 0.00000 -0.00896 -0.00871 1.57879 A22 1.72925 -0.00062 0.00000 -0.00955 -0.00971 1.71954 A23 1.93853 -0.00101 0.00000 -0.01930 -0.01950 1.91903 A24 0.93743 -0.00061 0.00000 -0.00233 -0.00257 0.93486 A25 1.07122 -0.00113 0.00000 -0.01383 -0.01407 1.05715 A26 0.81617 -0.00091 0.00000 -0.01274 -0.01299 0.80318 A27 1.06943 -0.00101 0.00000 -0.01192 -0.01222 1.05721 A28 1.01357 -0.00140 0.00000 -0.02359 -0.02361 0.98996 A29 0.80418 -0.00075 0.00000 -0.01049 -0.01082 0.79336 A30 2.10971 -0.00043 0.00000 -0.00548 -0.00623 2.10348 A31 2.11155 0.00002 0.00000 -0.00700 -0.00885 2.10271 A32 2.18295 0.00003 0.00000 0.00703 0.00702 2.18997 A33 2.04175 -0.00038 0.00000 -0.00613 -0.00784 2.03391 A34 2.21845 0.00080 0.00000 0.02188 0.02180 2.24025 A35 1.47069 0.00101 0.00000 0.01912 0.01935 1.49003 A36 1.39894 0.00150 0.00000 0.03087 0.03100 1.42994 A37 1.22588 0.00232 0.00000 0.05430 0.05478 1.28066 A38 1.94268 0.00184 0.00000 0.05056 0.05052 1.99320 A39 0.84874 -0.00040 0.00000 -0.00140 -0.00155 0.84719 A40 0.88239 -0.00080 0.00000 -0.00939 -0.00977 0.87261 A41 0.77435 -0.00059 0.00000 -0.00443 -0.00471 0.76963 A42 1.72039 0.00039 0.00000 0.01072 0.01074 1.73112 A43 0.76578 -0.00034 0.00000 -0.00044 -0.00061 0.76518 A44 0.88719 -0.00066 0.00000 -0.00758 -0.00795 0.87924 A45 2.01413 0.00146 0.00000 0.03964 0.03959 2.05373 A46 1.45228 0.00115 0.00000 0.02305 0.02317 1.47545 A47 0.85366 -0.00044 0.00000 -0.00035 -0.00050 0.85316 A48 1.32844 0.00164 0.00000 0.03960 0.03983 1.36827 A49 1.45917 0.00086 0.00000 0.01527 0.01538 1.47455 A50 2.15198 0.00046 0.00000 0.01341 0.01351 2.16550 A51 2.24879 0.00052 0.00000 0.01615 0.01603 2.26482 A52 2.03889 -0.00066 0.00000 -0.00938 -0.01048 2.02841 A53 2.10659 0.00016 0.00000 -0.00766 -0.00911 2.09747 A54 2.10269 -0.00042 0.00000 -0.00373 -0.00429 2.09840 A55 0.81372 -0.00075 0.00000 -0.01016 -0.01048 0.80324 A56 1.07889 -0.00104 0.00000 -0.01294 -0.01325 1.06564 A57 1.02568 -0.00140 0.00000 -0.02424 -0.02433 1.00135 A58 1.53503 0.00001 0.00000 -0.00645 -0.00626 1.52876 A59 1.98348 -0.00184 0.00000 -0.03293 -0.03323 1.95025 A60 0.81344 -0.00091 0.00000 -0.01304 -0.01332 0.80012 A61 2.21759 -0.00063 0.00000 -0.01621 -0.01626 2.20133 A62 1.71018 -0.00068 0.00000 -0.00987 -0.00999 1.70019 A63 1.99030 -0.00051 0.00000 -0.01397 -0.01403 1.97627 A64 1.95377 -0.00130 0.00000 -0.02361 -0.02388 1.92989 A65 1.58019 -0.00007 0.00000 -0.01024 -0.00995 1.57024 A66 2.06799 0.00029 0.00000 0.00200 0.00179 2.06978 A67 2.13547 -0.00086 0.00000 -0.00985 -0.01046 2.12502 A68 2.07240 0.00033 0.00000 0.00202 0.00167 2.07407 A69 0.84493 -0.00025 0.00000 0.00015 -0.00003 0.84490 A70 0.86879 -0.00041 0.00000 -0.00323 -0.00375 0.86504 A71 2.25527 0.00021 0.00000 0.00896 0.00874 2.26401 A72 0.78891 -0.00077 0.00000 -0.00837 -0.00861 0.78030 A73 2.14284 0.00097 0.00000 0.02116 0.02121 2.16405 A74 1.51474 0.00022 0.00000 0.00385 0.00393 1.51867 A75 1.24068 0.00265 0.00000 0.05732 0.05760 1.29827 A76 1.44837 0.00053 0.00000 0.01205 0.01229 1.46066 A77 1.97127 0.00208 0.00000 0.05043 0.05037 2.02164 A78 2.10488 -0.00051 0.00000 -0.00513 -0.00583 2.09906 A79 2.11680 0.00007 0.00000 -0.00818 -0.01048 2.10632 A80 2.03610 -0.00054 0.00000 -0.00756 -0.00886 2.02724 D1 -2.22890 -0.00045 0.00000 -0.01979 -0.01984 -2.24874 D2 1.16346 0.00302 0.00000 0.06260 0.06217 1.22563 D3 -0.52356 0.00018 0.00000 0.00689 0.00671 -0.51685 D4 -0.88307 0.00075 0.00000 0.00904 0.00854 -0.87453 D5 3.01953 -0.00177 0.00000 -0.03980 -0.03966 2.97987 D6 -0.24742 -0.00365 0.00000 -0.09003 -0.08978 -0.33720 D7 -1.11223 -0.00295 0.00000 -0.06665 -0.06654 -1.17877 D8 -1.09265 -0.00300 0.00000 -0.06878 -0.06869 -1.16135 D9 -1.43023 -0.00294 0.00000 -0.07476 -0.07412 -1.50435 D10 0.13975 0.00191 0.00000 0.04668 0.04660 0.18635 D11 -3.12720 0.00002 0.00000 -0.00356 -0.00352 -3.13072 D12 2.29117 0.00073 0.00000 0.01983 0.01972 2.31089 D13 2.31075 0.00068 0.00000 0.01770 0.01757 2.32832 D14 1.97317 0.00073 0.00000 0.01172 0.01214 1.98532 D15 -1.68897 0.00116 0.00000 0.02580 0.02586 -1.66311 D16 1.32726 -0.00072 0.00000 -0.02443 -0.02426 1.30300 D17 0.46245 -0.00002 0.00000 -0.00105 -0.00102 0.46143 D18 0.48203 -0.00007 0.00000 -0.00317 -0.00318 0.47885 D19 0.14445 -0.00001 0.00000 -0.00916 -0.00860 0.13585 D20 -0.56203 -0.00048 0.00000 -0.02104 -0.02094 -0.58297 D21 -1.10165 -0.00059 0.00000 -0.02348 -0.02348 -1.12513 D22 -1.57139 -0.00035 0.00000 -0.02208 -0.02177 -1.59316 D23 3.10830 -0.00034 0.00000 -0.01537 -0.01534 3.09296 D24 -1.06941 -0.00036 0.00000 -0.02343 -0.02305 -1.09246 D25 -3.11287 -0.00003 0.00000 -0.00058 -0.00050 -3.11338 D26 0.24964 0.00425 0.00000 0.10070 0.10044 0.35008 D27 -1.26083 0.00110 0.00000 0.02847 0.02833 -1.23250 D28 -0.09683 -0.00192 0.00000 -0.05095 -0.05081 -0.14764 D29 -3.01750 0.00236 0.00000 0.05033 0.05013 -2.96737 D30 1.75521 -0.00079 0.00000 -0.02190 -0.02198 1.73324 D31 -2.21543 -0.00122 0.00000 -0.03250 -0.03227 -2.24769 D32 1.14709 0.00306 0.00000 0.06878 0.06867 1.21576 D33 -0.36338 -0.00009 0.00000 -0.00346 -0.00344 -0.36682 D34 -1.84545 -0.00149 0.00000 -0.03259 -0.03262 -1.87807 D35 1.51706 0.00279 0.00000 0.06869 0.06832 1.58538 D36 0.00660 -0.00036 0.00000 -0.00355 -0.00379 0.00281 D37 2.44962 0.00023 0.00000 0.00660 0.00648 2.45610 D38 1.42946 0.00018 0.00000 0.00311 0.00297 1.43243 D39 1.89839 0.00000 0.00000 0.00223 0.00242 1.90081 D40 -1.63329 0.00002 0.00000 -0.00156 -0.00167 -1.63496 D41 -2.65345 -0.00003 0.00000 -0.00505 -0.00518 -2.65863 D42 -2.18452 -0.00020 0.00000 -0.00594 -0.00573 -2.19025 D43 -2.01541 -0.00008 0.00000 0.00006 -0.00015 -2.01557 D44 -3.03558 -0.00014 0.00000 -0.00343 -0.00366 -3.03924 D45 -2.56664 -0.00031 0.00000 -0.00432 -0.00421 -2.57085 D46 -2.46482 -0.00021 0.00000 -0.00548 -0.00533 -2.47014 D47 2.79820 -0.00026 0.00000 -0.00897 -0.00883 2.78937 D48 -3.01605 -0.00043 0.00000 -0.00986 -0.00939 -3.02543 D49 -0.94671 0.00104 0.00000 0.02585 0.02580 -0.92091 D50 0.44664 0.00058 0.00000 0.01754 0.01742 0.46406 D51 1.92894 -0.00027 0.00000 -0.00178 -0.00168 1.92726 D52 1.13039 0.00039 0.00000 0.01529 0.01515 1.14555 D53 2.40112 0.00023 0.00000 0.00587 0.00589 2.40701 D54 -2.39977 -0.00062 0.00000 -0.01345 -0.01321 -2.41297 D55 3.08488 0.00003 0.00000 0.00362 0.00362 3.08850 D56 1.71124 0.00074 0.00000 0.01407 0.01391 1.72515 D57 -3.08965 -0.00011 0.00000 -0.00526 -0.00519 -3.09484 D58 2.39500 0.00055 0.00000 0.01181 0.01164 2.40663 D59 -3.10356 -0.00010 0.00000 -0.00430 -0.00413 -3.10769 D60 -1.62126 -0.00095 0.00000 -0.02363 -0.02323 -1.64449 D61 -2.41980 -0.00029 0.00000 -0.00656 -0.00640 -2.42620 D62 2.67592 0.00002 0.00000 0.00587 0.00585 2.68177 D63 1.60950 0.00076 0.00000 0.01605 0.01603 1.62553 D64 2.06822 0.00057 0.00000 0.01829 0.01810 2.08632 D65 -1.38194 -0.00070 0.00000 -0.01321 -0.01316 -1.39510 D66 -2.44836 0.00004 0.00000 -0.00303 -0.00298 -2.45134 D67 -1.98965 -0.00014 0.00000 -0.00079 -0.00091 -1.99055 D68 -3.13810 -0.00031 0.00000 -0.00625 -0.00620 3.13888 D69 2.07867 0.00043 0.00000 0.00394 0.00397 2.08264 D70 2.53738 0.00024 0.00000 0.00618 0.00605 2.54343 D71 -2.67178 -0.00035 0.00000 -0.00503 -0.00519 -2.67696 D72 2.54499 0.00040 0.00000 0.00515 0.00499 2.54998 D73 3.00370 0.00021 0.00000 0.00740 0.00706 3.01077 D74 3.01009 0.00013 0.00000 0.00609 0.00556 3.01565 D75 2.09178 0.00019 0.00000 0.01036 0.01006 2.10184 D76 -1.98964 -0.00016 0.00000 -0.00068 -0.00095 -1.99059 D77 -2.68729 -0.00009 0.00000 -0.00002 -0.00018 -2.68747 D78 2.67759 -0.00002 0.00000 0.00425 0.00432 2.68190 D79 -1.40383 -0.00037 0.00000 -0.00679 -0.00670 -1.41053 D80 2.55912 0.00014 0.00000 0.00054 0.00055 2.55967 D81 1.64081 0.00020 0.00000 0.00480 0.00504 1.64585 D82 -2.44061 -0.00015 0.00000 -0.00624 -0.00597 -2.44658 D83 -1.98769 -0.00018 0.00000 -0.00888 -0.00871 -1.99640 D84 -1.03564 0.00140 0.00000 0.03467 0.03466 -1.00098 D85 0.48717 -0.00049 0.00000 -0.00703 -0.00719 0.47998 D86 0.14409 -0.00029 0.00000 -0.01055 -0.01024 0.13385 D87 -1.65893 0.00049 0.00000 0.01668 0.01666 -1.64227 D88 1.35121 -0.00164 0.00000 -0.03524 -0.03514 1.31608 D89 0.49518 -0.00026 0.00000 -0.00569 -0.00592 0.48927 D90 0.15210 -0.00007 0.00000 -0.00921 -0.00897 0.14314 D91 -1.65092 0.00072 0.00000 0.01802 0.01793 -1.63299 D92 1.35923 -0.00141 0.00000 -0.03390 -0.03386 1.32536 D93 -1.13170 -0.00288 0.00000 -0.06244 -0.06246 -1.19416 D94 -1.47478 -0.00269 0.00000 -0.06596 -0.06551 -1.54029 D95 3.00538 -0.00190 0.00000 -0.03872 -0.03861 2.96677 D96 -0.26766 -0.00403 0.00000 -0.09065 -0.09040 -0.35806 D97 2.30001 0.00096 0.00000 0.02313 0.02292 2.32294 D98 1.95693 0.00116 0.00000 0.01961 0.01987 1.97681 D99 0.15391 0.00194 0.00000 0.04684 0.04677 0.20068 D100 -3.11913 -0.00019 0.00000 -0.00508 -0.00502 -3.12415 D101 0.00260 -0.00045 0.00000 -0.00358 -0.00398 -0.00138 D102 -1.87642 -0.00114 0.00000 -0.02220 -0.02226 -1.89869 D103 1.51345 0.00364 0.00000 0.07910 0.07857 1.59203 D104 -1.23959 0.00069 0.00000 0.02012 0.01980 -1.21979 D105 -3.11861 0.00001 0.00000 0.00151 0.00151 -3.11710 D106 0.27126 0.00479 0.00000 0.10281 0.10235 0.37361 D107 1.77024 -0.00145 0.00000 -0.03193 -0.03211 1.73812 D108 -0.10879 -0.00213 0.00000 -0.05055 -0.05040 -0.15919 D109 -3.00210 0.00265 0.00000 0.05076 0.05044 -2.95166 Item Value Threshold Converged? Maximum Force 0.005941 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.095681 0.001800 NO RMS Displacement 0.012558 0.001200 NO Predicted change in Energy=-8.013462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375145 1.354845 1.379553 2 1 0 0.257536 0.296188 1.481432 3 1 0 0.505502 1.901675 2.295526 4 6 0 -0.022358 2.004918 0.226010 5 1 0 -0.028880 3.080098 0.218282 6 6 0 -0.210759 1.332417 -0.960582 7 1 0 -0.494679 1.863563 -1.849026 8 1 0 -0.368023 0.275811 -0.965456 9 6 0 2.370240 1.054249 0.840053 10 1 0 2.526311 2.111525 0.795867 11 1 0 2.705126 0.562247 1.733689 12 6 0 2.177868 0.330609 -0.322978 13 1 0 2.186548 -0.743220 -0.268234 14 6 0 1.768732 0.932728 -1.491848 15 1 0 1.604965 0.344055 -2.375894 16 1 0 1.909595 1.981700 -1.643567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070031 0.000000 3 H 1.074720 1.817093 0.000000 4 C 1.382485 2.138734 2.138269 0.000000 5 H 2.118557 3.070462 2.447282 1.075227 0.000000 6 C 2.412471 2.693789 3.382207 1.376863 2.115936 7 H 3.382176 3.756919 4.263699 2.132802 2.443499 8 H 2.686202 2.525669 3.747064 2.128118 3.062724 9 C 2.088497 2.334426 2.512723 2.646761 3.201006 10 H 2.353884 2.985429 2.525209 2.613774 2.792980 11 H 2.486450 2.474897 2.635920 3.434176 4.013829 12 C 2.682812 2.635291 3.481612 2.818811 3.566846 13 H 3.224633 2.804067 4.048982 3.560310 4.445512 14 C 3.219505 3.395481 4.108383 2.703448 3.281333 15 H 4.078914 4.086174 5.045510 3.489491 4.109152 16 H 3.447715 3.916104 4.182623 2.688550 2.903557 6 7 8 9 10 6 C 0.000000 7 H 1.073341 0.000000 8 H 1.068256 1.821453 0.000000 9 C 3.159307 4.011720 3.371041 0.000000 10 H 3.344200 4.022850 3.853475 1.069646 0.000000 11 H 4.044087 4.976749 4.100204 1.073685 1.819821 12 C 2.667527 3.438209 2.626280 1.383222 2.131874 13 H 3.245719 4.059951 2.837319 2.119656 3.065505 14 C 2.088152 2.473269 2.296595 2.411295 2.682746 15 H 2.505359 2.644806 2.426247 3.381174 3.746051 16 H 2.320332 2.415927 2.925309 2.690860 2.519530 11 12 13 14 15 11 H 0.000000 12 C 2.135775 0.000000 13 H 2.445580 1.075259 0.000000 14 C 3.379080 1.377025 2.116744 0.000000 15 H 4.259887 2.131400 2.441851 1.074660 0.000000 16 H 3.748810 2.131203 3.064871 1.069206 1.819610 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 1.304443 0.893981 -0.294519 2 1 0 1.009815 1.022416 -1.315139 3 1 0 1.862059 1.704889 0.137355 4 6 0 1.333409 -0.361894 0.282721 5 1 0 1.776155 -0.469756 1.256608 6 6 0 0.640988 -1.425079 -0.252014 7 1 0 0.658492 -2.384382 0.229122 8 1 0 0.327421 -1.408956 -1.273086 9 6 0 -0.628476 1.414625 0.300943 10 1 0 -0.336987 1.355133 1.328385 11 1 0 -0.667135 2.399486 -0.124914 12 6 0 -1.327617 0.374704 -0.284779 13 1 0 -1.749178 0.524435 -1.262557 14 6 0 -1.316549 -0.895766 0.246239 15 1 0 -1.850175 -1.691182 -0.241050 16 1 0 -1.067654 -1.055504 1.273730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967188 4.0114189 2.4696449 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 232.0164673001 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) = -231.610079355 A.U. after 14 cycles Convg = 0.5208D-08 -V/T = 2.0013 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 0.017966377 -0.001912219 -0.006371132 2 1 -0.011683462 0.000833614 0.003186908 3 1 -0.001590583 -0.000622373 -0.000106224 4 6 -0.024867077 0.000355488 0.005497449 5 1 0.001669183 0.000138240 -0.000278201 6 6 0.012379419 -0.002907774 -0.003092076 7 1 -0.004210410 -0.000885247 0.000625443 8 1 -0.013728669 0.000302991 0.001605794 9 6 -0.014392423 0.000504404 0.003537917 10 1 0.010630967 -0.000479394 -0.001230391 11 1 0.002887827 0.000828320 -0.000385463 12 6 0.024300111 0.000149432 -0.004212095 13 1 -0.001721329 -0.000140338 0.000346461 14 6 -0.010413576 0.003217038 0.005054824 15 1 0.001813510 0.001244116 -0.000425327 16 1 0.010960134 -0.000626297 -0.003753887 ------------------------------------------------------------------- Cartesian Forces: Max 0.024867077 RMS 0.007623182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004347143 RMS 0.001012030 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02583 0.00257 0.00583 0.00725 0.00868 Eigenvalues --- 0.00886 0.00969 0.01007 0.01061 0.01202 Eigenvalues --- 0.01266 0.01323 0.01382 0.01478 0.01591 Eigenvalues --- 0.01619 0.01841 0.01899 0.02019 0.02333 Eigenvalues --- 0.03189 0.03713 0.04264 0.04671 0.06065 Eigenvalues --- 0.06324 0.06554 0.08596 0.20004 0.22682 Eigenvalues --- 0.24145 0.26572 0.26884 0.28847 0.29722 Eigenvalues --- 0.30457 0.31308 0.32558 0.33522 0.34268 Eigenvalues --- 0.39049 0.39117 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30688 -0.28575 -0.22532 0.21802 0.19176 R6 D103 A77 D25 D32 1 -0.17759 -0.12806 -0.12668 0.12477 -0.12416 RFO step: Lambda0=8.408619082D-07 Lambda=-1.02878562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.01206413 RMS(Int)= 0.00054851 Iteration 2 RMS(Cart)= 0.00030373 RMS(Int)= 0.00041694 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00041694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02207 -0.00035 0.00000 0.00224 0.00275 2.02482 R2 2.03093 0.00000 0.00000 0.00052 0.00071 2.03163 R3 2.61252 -0.00035 0.00000 0.00226 0.00216 2.61468 R4 3.94669 -0.00104 0.00000 -0.04501 -0.04520 3.90149 R5 4.44820 0.00142 0.00000 0.03680 0.03662 4.48482 R6 4.69871 0.00031 0.00000 -0.01085 -0.01103 4.68768 R7 4.41142 0.00127 0.00000 0.04167 0.04176 4.45318 R8 4.97998 0.00194 0.00000 0.06688 0.06733 5.04731 R9 4.74836 -0.00083 0.00000 -0.03372 -0.03402 4.71434 R10 2.03189 0.00013 0.00000 -0.00007 -0.00007 2.03181 R11 2.60189 0.00016 0.00000 0.00694 0.00664 2.60854 R12 5.00165 0.00089 0.00000 0.01901 0.01882 5.02047 R13 4.93932 0.00347 0.00000 0.10047 0.10079 5.04011 R14 5.32678 0.00188 0.00000 0.04286 0.04296 5.36974 R15 5.10878 -0.00027 0.00000 -0.01440 -0.01486 5.09392 R16 5.08062 0.00288 0.00000 0.07776 0.07817 5.15879 R17 2.02832 0.00000 0.00000 0.00157 0.00178 2.03010 R18 2.01871 -0.00054 0.00000 0.00310 0.00395 2.02266 R19 5.04090 0.00120 0.00000 0.01695 0.01671 5.05761 R20 3.94604 -0.00061 0.00000 -0.03974 -0.03987 3.90616 R21 4.73444 -0.00032 0.00000 -0.02484 -0.02510 4.70934 R22 4.38479 0.00277 0.00000 0.06651 0.06637 4.45116 R23 4.67380 0.00083 0.00000 0.00540 0.00527 4.67907 R24 4.96295 0.00435 0.00000 0.11838 0.11861 5.08156 R25 4.33994 0.00274 0.00000 0.07485 0.07461 4.41454 R26 2.02134 -0.00035 0.00000 0.00247 0.00292 2.02426 R27 2.02897 0.00007 0.00000 0.00149 0.00151 2.03048 R28 2.61391 -0.00012 0.00000 0.00207 0.00153 2.61544 R29 2.03194 0.00014 0.00000 -0.00002 -0.00002 2.03192 R30 2.60220 0.00009 0.00000 0.00708 0.00699 2.60919 R31 2.03081 -0.00007 0.00000 0.00089 0.00117 2.03198 R32 2.02051 -0.00060 0.00000 0.00262 0.00347 2.02398 A1 2.02149 -0.00043 0.00000 -0.00847 -0.00923 2.01225 A2 2.10955 -0.00011 0.00000 -0.01220 -0.01423 2.09532 A3 2.02873 0.00103 0.00000 0.04078 0.04094 2.06967 A4 1.34288 0.00125 0.00000 0.04225 0.04261 1.38549 A5 2.10223 -0.00025 0.00000 -0.00503 -0.00567 2.09656 A6 1.50768 0.00019 0.00000 0.00505 0.00509 1.51278 A7 1.49787 0.00002 0.00000 0.00283 0.00282 1.50069 A8 2.13905 0.00091 0.00000 0.02766 0.02789 2.16694 A9 0.76904 -0.00032 0.00000 -0.00402 -0.00422 0.76482 A10 1.41192 -0.00104 0.00000 -0.03847 -0.03884 1.37308 A11 2.06911 0.00012 0.00000 0.00042 -0.00001 2.06910 A12 2.12794 -0.00049 0.00000 -0.00978 -0.01055 2.11739 A13 1.22258 -0.00075 0.00000 -0.01988 -0.02011 1.20247 A14 1.72462 -0.00084 0.00000 -0.02068 -0.02104 1.70358 A15 1.94933 -0.00132 0.00000 -0.03400 -0.03440 1.91492 A16 2.07303 0.00014 0.00000 0.00084 0.00063 2.07366 A17 1.94584 -0.00030 0.00000 -0.01216 -0.01215 1.93369 A18 1.53749 -0.00005 0.00000 -0.00790 -0.00769 1.52980 A19 2.21091 -0.00049 0.00000 -0.01933 -0.01937 2.19154 A20 1.97799 -0.00030 0.00000 -0.01403 -0.01408 1.96391 A21 1.57879 -0.00008 0.00000 -0.01229 -0.01204 1.56675 A22 1.71954 -0.00037 0.00000 -0.01154 -0.01174 1.70780 A23 1.91903 -0.00067 0.00000 -0.02028 -0.02052 1.89851 A24 0.93486 -0.00021 0.00000 -0.00121 -0.00149 0.93337 A25 1.05715 -0.00062 0.00000 -0.01148 -0.01175 1.04540 A26 0.80318 -0.00053 0.00000 -0.01217 -0.01245 0.79073 A27 1.05721 -0.00053 0.00000 -0.01003 -0.01035 1.04686 A28 0.98996 -0.00080 0.00000 -0.01950 -0.01955 0.97040 A29 0.79336 -0.00051 0.00000 -0.01001 -0.01033 0.78303 A30 2.10348 -0.00031 0.00000 -0.00734 -0.00813 2.09534 A31 2.10271 -0.00015 0.00000 -0.00922 -0.01121 2.09150 A32 2.18997 0.00009 0.00000 0.01021 0.01023 2.20020 A33 2.03391 -0.00040 0.00000 -0.01159 -0.01341 2.02050 A34 2.24025 0.00063 0.00000 0.02163 0.02155 2.26180 A35 1.49003 0.00068 0.00000 0.01792 0.01812 1.50816 A36 1.42994 0.00106 0.00000 0.02829 0.02843 1.45837 A37 1.28066 0.00180 0.00000 0.05585 0.05631 1.33697 A38 1.99320 0.00146 0.00000 0.05303 0.05302 2.04623 A39 0.84719 -0.00019 0.00000 0.00009 -0.00005 0.84714 A40 0.87261 -0.00050 0.00000 -0.00749 -0.00787 0.86474 A41 0.76963 -0.00040 0.00000 -0.00408 -0.00438 0.76526 A42 1.73112 0.00031 0.00000 0.01194 0.01193 1.74305 A43 0.76518 -0.00018 0.00000 -0.00080 -0.00100 0.76417 A44 0.87924 -0.00038 0.00000 -0.00777 -0.00819 0.87105 A45 2.05373 0.00116 0.00000 0.03818 0.03811 2.09184 A46 1.47545 0.00079 0.00000 0.01897 0.01912 1.49458 A47 0.85316 -0.00016 0.00000 0.00002 -0.00015 0.85301 A48 1.36827 0.00126 0.00000 0.03714 0.03735 1.40562 A49 1.47455 0.00056 0.00000 0.01352 0.01362 1.48817 A50 2.16550 0.00038 0.00000 0.01502 0.01512 2.18061 A51 2.26482 0.00045 0.00000 0.01333 0.01318 2.27800 A52 2.02841 -0.00052 0.00000 -0.01272 -0.01372 2.01469 A53 2.09747 -0.00013 0.00000 -0.00882 -0.01020 2.08727 A54 2.09840 -0.00023 0.00000 -0.00435 -0.00485 2.09355 A55 0.80324 -0.00047 0.00000 -0.01076 -0.01111 0.79213 A56 1.06564 -0.00057 0.00000 -0.01214 -0.01248 1.05316 A57 1.00135 -0.00083 0.00000 -0.02232 -0.02244 0.97892 A58 1.52876 -0.00005 0.00000 -0.00807 -0.00788 1.52088 A59 1.95025 -0.00121 0.00000 -0.03290 -0.03322 1.91702 A60 0.80012 -0.00057 0.00000 -0.01237 -0.01270 0.78742 A61 2.20133 -0.00049 0.00000 -0.01933 -0.01941 2.18192 A62 1.70019 -0.00042 0.00000 -0.00925 -0.00941 1.69078 A63 1.97627 -0.00043 0.00000 -0.01716 -0.01725 1.95902 A64 1.92989 -0.00090 0.00000 -0.02328 -0.02359 1.90630 A65 1.57024 -0.00012 0.00000 -0.01314 -0.01285 1.55738 A66 2.06978 0.00012 0.00000 0.00045 0.00019 2.06996 A67 2.12502 -0.00054 0.00000 -0.00945 -0.01011 2.11490 A68 2.07407 0.00016 0.00000 0.00010 -0.00037 2.07370 A69 0.84490 -0.00007 0.00000 0.00107 0.00089 0.84579 A70 0.86504 -0.00024 0.00000 -0.00296 -0.00351 0.86153 A71 2.26401 0.00023 0.00000 0.00902 0.00881 2.27282 A72 0.78030 -0.00050 0.00000 -0.00796 -0.00826 0.77204 A73 2.16405 0.00070 0.00000 0.02165 0.02168 2.18572 A74 1.51867 0.00015 0.00000 0.00362 0.00370 1.52237 A75 1.29827 0.00194 0.00000 0.05495 0.05522 1.35349 A76 1.46066 0.00041 0.00000 0.01150 0.01176 1.47241 A77 2.02164 0.00154 0.00000 0.04887 0.04877 2.07041 A78 2.09906 -0.00035 0.00000 -0.00645 -0.00712 2.09194 A79 2.10632 -0.00020 0.00000 -0.01052 -0.01264 2.09368 A80 2.02724 -0.00044 0.00000 -0.01169 -0.01295 2.01429 D1 -2.24874 -0.00051 0.00000 -0.02156 -0.02166 -2.27040 D2 1.22563 0.00207 0.00000 0.06218 0.06153 1.28716 D3 -0.51685 0.00007 0.00000 0.00313 0.00275 -0.51410 D4 -0.87453 0.00033 0.00000 0.00734 0.00673 -0.86780 D5 2.97987 -0.00127 0.00000 -0.03928 -0.03905 2.94082 D6 -0.33720 -0.00280 0.00000 -0.09568 -0.09532 -0.43251 D7 -1.17877 -0.00215 0.00000 -0.06964 -0.06946 -1.24823 D8 -1.16135 -0.00221 0.00000 -0.07213 -0.07195 -1.23330 D9 -1.50435 -0.00218 0.00000 -0.07665 -0.07595 -1.58030 D10 0.18635 0.00147 0.00000 0.04904 0.04895 0.23530 D11 -3.13072 -0.00006 0.00000 -0.00736 -0.00732 -3.13804 D12 2.31089 0.00059 0.00000 0.01868 0.01854 2.32943 D13 2.32832 0.00053 0.00000 0.01619 0.01604 2.34436 D14 1.98532 0.00056 0.00000 0.01167 0.01204 1.99736 D15 -1.66311 0.00092 0.00000 0.02723 0.02729 -1.63582 D16 1.30300 -0.00060 0.00000 -0.02917 -0.02897 1.27403 D17 0.46143 0.00004 0.00000 -0.00313 -0.00312 0.45831 D18 0.47885 -0.00002 0.00000 -0.00562 -0.00561 0.47324 D19 0.13585 0.00002 0.00000 -0.01014 -0.00961 0.12624 D20 -0.58297 -0.00051 0.00000 -0.02166 -0.02161 -0.60458 D21 -1.12513 -0.00061 0.00000 -0.02436 -0.02441 -1.14954 D22 -1.59316 -0.00039 0.00000 -0.02245 -0.02216 -1.61532 D23 3.09296 -0.00033 0.00000 -0.01332 -0.01330 3.07966 D24 -1.09246 -0.00040 0.00000 -0.02277 -0.02244 -1.11491 D25 -3.11338 0.00001 0.00000 0.00035 0.00045 -3.11292 D26 0.35008 0.00321 0.00000 0.10458 0.10422 0.45429 D27 -1.23250 0.00082 0.00000 0.02886 0.02868 -1.20382 D28 -0.14764 -0.00152 0.00000 -0.05622 -0.05602 -0.20366 D29 -2.96737 0.00168 0.00000 0.04800 0.04774 -2.91963 D30 1.73324 -0.00071 0.00000 -0.02771 -0.02779 1.70544 D31 -2.24769 -0.00095 0.00000 -0.03317 -0.03289 -2.28059 D32 1.21576 0.00225 0.00000 0.07106 0.07087 1.28663 D33 -0.36682 -0.00014 0.00000 -0.00466 -0.00467 -0.37149 D34 -1.87807 -0.00111 0.00000 -0.03444 -0.03441 -1.91248 D35 1.58538 0.00209 0.00000 0.06979 0.06935 1.65474 D36 0.00281 -0.00030 0.00000 -0.00593 -0.00619 -0.00338 D37 2.45610 0.00015 0.00000 0.00680 0.00663 2.46273 D38 1.43243 0.00013 0.00000 0.00390 0.00376 1.43619 D39 1.90081 0.00004 0.00000 0.00775 0.00795 1.90876 D40 -1.63496 -0.00005 0.00000 -0.00471 -0.00486 -1.63982 D41 -2.65863 -0.00007 0.00000 -0.00761 -0.00774 -2.66637 D42 -2.19025 -0.00015 0.00000 -0.00375 -0.00355 -2.19380 D43 -2.01557 -0.00008 0.00000 -0.00313 -0.00337 -2.01894 D44 -3.03924 -0.00010 0.00000 -0.00602 -0.00624 -3.04548 D45 -2.57085 -0.00018 0.00000 -0.00217 -0.00205 -2.57291 D46 -2.47014 -0.00009 0.00000 -0.00670 -0.00660 -2.47675 D47 2.78937 -0.00011 0.00000 -0.00960 -0.00948 2.77989 D48 -3.02543 -0.00019 0.00000 -0.00574 -0.00528 -3.03072 D49 -0.92091 0.00078 0.00000 0.02204 0.02204 -0.89887 D50 0.46406 0.00042 0.00000 0.01709 0.01691 0.48097 D51 1.92726 -0.00003 0.00000 0.00056 0.00066 1.92792 D52 1.14555 0.00037 0.00000 0.01680 0.01664 1.16218 D53 2.40701 0.00013 0.00000 0.00645 0.00641 2.41342 D54 -2.41297 -0.00032 0.00000 -0.01008 -0.00984 -2.42281 D55 3.08850 0.00008 0.00000 0.00616 0.00614 3.09464 D56 1.72515 0.00033 0.00000 0.00967 0.00946 1.73461 D57 -3.09484 -0.00012 0.00000 -0.00685 -0.00678 -3.10162 D58 2.40663 0.00028 0.00000 0.00939 0.00919 2.41583 D59 -3.10769 -0.00008 0.00000 -0.00316 -0.00302 -3.11070 D60 -1.64449 -0.00053 0.00000 -0.01968 -0.01926 -1.66375 D61 -2.42620 -0.00013 0.00000 -0.00344 -0.00329 -2.42949 D62 2.68177 0.00006 0.00000 0.00685 0.00679 2.68856 D63 1.62553 0.00061 0.00000 0.01706 0.01707 1.64260 D64 2.08632 0.00047 0.00000 0.01799 0.01776 2.10409 D65 -1.39510 -0.00049 0.00000 -0.01327 -0.01320 -1.40830 D66 -2.45134 0.00005 0.00000 -0.00305 -0.00292 -2.45426 D67 -1.99055 -0.00009 0.00000 -0.00213 -0.00223 -1.99278 D68 3.13888 -0.00025 0.00000 -0.00677 -0.00673 3.13215 D69 2.08264 0.00030 0.00000 0.00344 0.00355 2.08618 D70 2.54343 0.00016 0.00000 0.00437 0.00424 2.54767 D71 -2.67696 -0.00032 0.00000 -0.00683 -0.00701 -2.68397 D72 2.54998 0.00023 0.00000 0.00338 0.00327 2.55325 D73 3.01077 0.00009 0.00000 0.00431 0.00397 3.01474 D74 3.01565 0.00002 0.00000 0.00391 0.00336 3.01901 D75 2.10184 0.00022 0.00000 0.01131 0.01101 2.11285 D76 -1.99059 -0.00010 0.00000 -0.00189 -0.00215 -1.99275 D77 -2.68747 -0.00017 0.00000 -0.00139 -0.00159 -2.68906 D78 2.68190 0.00002 0.00000 0.00601 0.00606 2.68796 D79 -1.41053 -0.00029 0.00000 -0.00719 -0.00710 -1.41763 D80 2.55967 0.00004 0.00000 0.00043 0.00043 2.56009 D81 1.64585 0.00024 0.00000 0.00783 0.00808 1.65393 D82 -2.44658 -0.00008 0.00000 -0.00537 -0.00509 -2.45167 D83 -1.99640 -0.00018 0.00000 -0.00787 -0.00766 -2.00406 D84 -1.00098 0.00105 0.00000 0.03426 0.03425 -0.96673 D85 0.47998 -0.00029 0.00000 -0.00808 -0.00824 0.47174 D86 0.13385 -0.00017 0.00000 -0.01125 -0.01091 0.12295 D87 -1.64227 0.00049 0.00000 0.01962 0.01960 -1.62267 D88 1.31608 -0.00116 0.00000 -0.03668 -0.03656 1.27952 D89 0.48927 -0.00020 0.00000 -0.00856 -0.00882 0.48045 D90 0.14314 -0.00008 0.00000 -0.01174 -0.01149 0.13165 D91 -1.63299 0.00057 0.00000 0.01914 0.01902 -1.61397 D92 1.32536 -0.00107 0.00000 -0.03717 -0.03714 1.28822 D93 -1.19416 -0.00209 0.00000 -0.06305 -0.06306 -1.25722 D94 -1.54029 -0.00198 0.00000 -0.06623 -0.06573 -1.60601 D95 2.96677 -0.00132 0.00000 -0.03535 -0.03522 2.93155 D96 -0.35806 -0.00296 0.00000 -0.09166 -0.09138 -0.44944 D97 2.32294 0.00071 0.00000 0.01897 0.01875 2.34168 D98 1.97681 0.00082 0.00000 0.01579 0.01608 1.99289 D99 0.20068 0.00148 0.00000 0.04667 0.04659 0.24727 D100 -3.12415 -0.00017 0.00000 -0.00964 -0.00958 -3.13373 D101 -0.00138 -0.00038 0.00000 -0.00515 -0.00557 -0.00694 D102 -1.89869 -0.00086 0.00000 -0.02289 -0.02292 -1.92161 D103 1.59203 0.00253 0.00000 0.07503 0.07444 1.66647 D104 -1.21979 0.00053 0.00000 0.02065 0.02030 -1.19949 D105 -3.11710 0.00004 0.00000 0.00290 0.00295 -3.11415 D106 0.37361 0.00344 0.00000 0.10083 0.10031 0.47392 D107 1.73812 -0.00112 0.00000 -0.03576 -0.03592 1.70220 D108 -0.15919 -0.00161 0.00000 -0.05350 -0.05328 -0.21246 D109 -2.95166 0.00178 0.00000 0.04442 0.04408 -2.90758 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.091897 0.001800 NO RMS Displacement 0.012138 0.001200 NO Predicted change in Energy=-5.615210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389477 1.351011 1.368825 2 1 0 0.226087 0.297981 1.480693 3 1 0 0.510006 1.897239 2.286940 4 6 0 -0.039356 2.001123 0.225200 5 1 0 -0.035702 3.076239 0.213285 6 6 0 -0.206489 1.323200 -0.965570 7 1 0 -0.515052 1.853118 -1.847645 8 1 0 -0.416653 0.273733 -0.955871 9 6 0 2.364962 1.056673 0.846031 10 1 0 2.564168 2.107902 0.794176 11 1 0 2.713326 0.564308 1.735262 12 6 0 2.196044 0.334595 -0.322564 13 1 0 2.193037 -0.739271 -0.268189 14 6 0 1.758639 0.943431 -1.482046 15 1 0 1.610507 0.357435 -2.371367 16 1 0 1.949867 1.984693 -1.644336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071487 0.000000 3 H 1.075095 1.813359 0.000000 4 C 1.383627 2.132467 2.136204 0.000000 5 H 2.119543 3.064895 2.447016 1.075189 0.000000 6 C 2.409430 2.687453 3.379602 1.380379 2.119437 7 H 3.378752 3.747742 4.259987 2.131871 2.444020 8 H 2.685998 2.520029 3.743033 2.126301 3.060407 9 C 2.064579 2.356522 2.494720 2.656720 3.200344 10 H 2.373265 3.035415 2.548000 2.667110 2.834509 11 H 2.480615 2.514378 2.633566 3.452823 4.022856 12 C 2.675366 2.670919 3.477656 2.841545 3.575534 13 H 3.209661 2.829023 4.038869 3.568861 4.444909 14 C 3.188760 3.397521 4.083392 2.695587 3.262312 15 H 4.057973 4.093718 5.028114 3.487968 4.096624 16 H 3.451885 3.947433 4.187575 2.729916 2.929968 6 7 8 9 10 6 C 0.000000 7 H 1.074281 0.000000 8 H 1.070348 1.816425 0.000000 9 C 3.156786 4.023020 3.405470 0.000000 10 H 3.374760 4.065185 3.913072 1.071193 0.000000 11 H 4.049165 4.992062 4.138043 1.074482 1.813993 12 C 2.676372 3.461477 2.689046 1.384032 2.127731 13 H 3.240039 4.068035 2.882632 2.120486 3.061495 14 C 2.067052 2.476058 2.336076 2.408401 2.680682 15 H 2.492076 2.651292 2.473866 3.377838 3.740891 16 H 2.355455 2.476786 3.000298 2.689880 2.517715 11 12 13 14 15 11 H 0.000000 12 C 2.134244 0.000000 13 H 2.446188 1.075246 0.000000 14 C 3.377312 1.380725 2.119820 0.000000 15 H 4.257160 2.130955 2.442430 1.075280 0.000000 16 H 3.744603 2.128500 3.061519 1.071043 1.814307 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 1.162717 1.049974 -0.286166 2 1 0 0.905542 1.127517 -1.323438 3 1 0 1.616225 1.925970 0.141375 4 6 0 1.379763 -0.192382 0.282924 5 1 0 1.815670 -0.238811 1.264688 6 6 0 0.813213 -1.333667 -0.248052 7 1 0 0.973775 -2.284453 0.225556 8 1 0 0.560039 -1.368456 -1.287445 9 6 0 -0.800602 1.325552 0.289960 10 1 0 -0.552643 1.317144 1.332025 11 1 0 -0.976450 2.296760 -0.134710 12 6 0 -1.375909 0.205607 -0.284749 13 1 0 -1.796615 0.291502 -1.270539 14 6 0 -1.174388 -1.053249 0.245415 15 1 0 -1.610847 -1.911722 -0.232869 16 1 0 -0.963460 -1.166461 1.289362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5999430 4.0146997 2.4716763 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 231.9445470892 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) = -231.615612777 A.U. after 14 cycles Convg = 0.3127D-08 -V/T = 2.0014 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 0.011927191 -0.001748419 -0.003615207 2 1 -0.007456139 0.000935073 0.002511104 3 1 -0.000913973 -0.000435417 -0.000142744 4 6 -0.016348224 0.000462698 0.003694184 5 1 0.001367795 0.000135684 -0.000392316 6 6 0.008394251 -0.002383697 -0.002301070 7 1 -0.002415978 -0.000768502 0.000370675 8 1 -0.008473032 0.000513735 0.000668652 9 6 -0.009031967 0.000794114 0.002803348 10 1 0.006623296 -0.000426996 -0.000415601 11 1 0.001488048 0.000483851 -0.000200156 12 6 0.015649682 -0.000026638 -0.003353209 13 1 -0.001417521 -0.000126207 0.000255996 14 6 -0.006729491 0.002226312 0.002666004 15 1 0.001043271 0.000970839 -0.000152644 16 1 0.006292790 -0.000606431 -0.002397015 ------------------------------------------------------------------- Cartesian Forces: Max 0.016348224 RMS 0.004928708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002740163 RMS 0.000640817 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02570 0.00258 0.00586 0.00753 0.00866 Eigenvalues --- 0.00906 0.00974 0.01002 0.01066 0.01199 Eigenvalues --- 0.01263 0.01317 0.01390 0.01472 0.01597 Eigenvalues --- 0.01610 0.01832 0.01892 0.02010 0.02337 Eigenvalues --- 0.03177 0.03700 0.04236 0.04629 0.05984 Eigenvalues --- 0.06252 0.06471 0.08459 0.19894 0.22570 Eigenvalues --- 0.24025 0.26409 0.26744 0.28694 0.29623 Eigenvalues --- 0.30294 0.31243 0.32490 0.33491 0.34183 Eigenvalues --- 0.39051 0.39113 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30801 -0.28816 -0.22655 0.21831 0.19226 R6 A77 R15 D103 D25 1 -0.17819 -0.12595 0.12553 -0.12519 0.12341 RFO step: Lambda0=1.237189386D-06 Lambda=-5.27589009D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.01171092 RMS(Int)= 0.00054819 Iteration 2 RMS(Cart)= 0.00030157 RMS(Int)= 0.00041488 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00041488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02482 -0.00022 0.00000 0.00310 0.00373 2.02855 R2 2.03163 0.00000 0.00000 0.00047 0.00065 2.03229 R3 2.61468 0.00030 0.00000 0.00448 0.00437 2.61905 R4 3.90149 -0.00081 0.00000 -0.04880 -0.04902 3.85247 R5 4.48482 0.00082 0.00000 0.02930 0.02915 4.51397 R6 4.68768 -0.00005 0.00000 -0.02148 -0.02162 4.66607 R7 4.45318 0.00079 0.00000 0.04205 0.04212 4.49530 R8 5.04731 0.00161 0.00000 0.08373 0.08404 5.13135 R9 4.71434 -0.00068 0.00000 -0.03841 -0.03865 4.67569 R10 2.03181 0.00014 0.00000 0.00022 0.00022 2.03203 R11 2.60854 0.00051 0.00000 0.00908 0.00880 2.61734 R12 5.02047 0.00065 0.00000 0.01736 0.01713 5.03761 R13 5.04011 0.00229 0.00000 0.10368 0.10394 5.14405 R14 5.36974 0.00127 0.00000 0.04200 0.04218 5.41192 R15 5.09392 0.00003 0.00000 -0.01483 -0.01520 5.07872 R16 5.15879 0.00189 0.00000 0.07298 0.07333 5.23213 R17 2.03010 0.00004 0.00000 0.00180 0.00198 2.03208 R18 2.02266 -0.00035 0.00000 0.00415 0.00507 2.02773 R19 5.05761 0.00072 0.00000 0.00930 0.00906 5.06667 R20 3.90616 -0.00056 0.00000 -0.04677 -0.04688 3.85928 R21 4.70934 -0.00040 0.00000 -0.03265 -0.03282 4.67652 R22 4.45116 0.00148 0.00000 0.05224 0.05204 4.50321 R23 4.67907 0.00027 0.00000 -0.00732 -0.00740 4.67168 R24 5.08156 0.00274 0.00000 0.11385 0.11407 5.19563 R25 4.41454 0.00159 0.00000 0.06859 0.06826 4.48280 R26 2.02426 -0.00016 0.00000 0.00313 0.00354 2.02781 R27 2.03048 0.00012 0.00000 0.00142 0.00141 2.03189 R28 2.61544 0.00050 0.00000 0.00409 0.00356 2.61900 R29 2.03192 0.00014 0.00000 0.00024 0.00024 2.03216 R30 2.60919 0.00036 0.00000 0.00890 0.00887 2.61806 R31 2.03198 -0.00010 0.00000 0.00078 0.00102 2.03300 R32 2.02398 -0.00036 0.00000 0.00315 0.00390 2.02787 A1 2.01225 -0.00024 0.00000 -0.01177 -0.01265 1.99960 A2 2.09532 -0.00022 0.00000 -0.01387 -0.01598 2.07934 A3 2.06967 0.00076 0.00000 0.04340 0.04356 2.11324 A4 1.38549 0.00085 0.00000 0.04032 0.04071 1.42620 A5 2.09656 -0.00018 0.00000 -0.00747 -0.00810 2.08847 A6 1.51278 0.00008 0.00000 0.00029 0.00037 1.51315 A7 1.50069 0.00001 0.00000 0.00458 0.00457 1.50527 A8 2.16694 0.00058 0.00000 0.02957 0.02982 2.19676 A9 0.76482 -0.00016 0.00000 -0.00314 -0.00335 0.76147 A10 1.37308 -0.00070 0.00000 -0.04420 -0.04454 1.32854 A11 2.06910 0.00002 0.00000 -0.00115 -0.00168 2.06742 A12 2.11739 -0.00028 0.00000 -0.01007 -0.01102 2.10637 A13 1.20247 -0.00042 0.00000 -0.01828 -0.01859 1.18388 A14 1.70358 -0.00044 0.00000 -0.01886 -0.01930 1.68428 A15 1.91492 -0.00076 0.00000 -0.03133 -0.03175 1.88318 A16 2.07366 0.00004 0.00000 -0.00186 -0.00228 2.07138 A17 1.93369 -0.00025 0.00000 -0.01519 -0.01522 1.91847 A18 1.52980 -0.00009 0.00000 -0.01074 -0.01054 1.51925 A19 2.19154 -0.00036 0.00000 -0.02532 -0.02539 2.16615 A20 1.96391 -0.00027 0.00000 -0.02097 -0.02104 1.94287 A21 1.56675 -0.00011 0.00000 -0.01867 -0.01849 1.54826 A22 1.70780 -0.00019 0.00000 -0.01373 -0.01396 1.69384 A23 1.89851 -0.00038 0.00000 -0.02044 -0.02073 1.87779 A24 0.93337 0.00002 0.00000 -0.00008 -0.00039 0.93298 A25 1.04540 -0.00024 0.00000 -0.00807 -0.00835 1.03705 A26 0.79073 -0.00025 0.00000 -0.01155 -0.01184 0.77889 A27 1.04686 -0.00018 0.00000 -0.00762 -0.00795 1.03891 A28 0.97040 -0.00033 0.00000 -0.01371 -0.01380 0.95661 A29 0.78303 -0.00030 0.00000 -0.00905 -0.00933 0.77370 A30 2.09534 -0.00019 0.00000 -0.00950 -0.01024 2.08510 A31 2.09150 -0.00018 0.00000 -0.01007 -0.01206 2.07944 A32 2.20020 0.00011 0.00000 0.01318 0.01322 2.21343 A33 2.02050 -0.00035 0.00000 -0.01736 -0.01910 2.00140 A34 2.26180 0.00040 0.00000 0.01917 0.01910 2.28090 A35 1.50816 0.00037 0.00000 0.01488 0.01503 1.52319 A36 1.45837 0.00060 0.00000 0.02324 0.02336 1.48173 A37 1.33697 0.00118 0.00000 0.05554 0.05592 1.39289 A38 2.04623 0.00098 0.00000 0.05429 0.05429 2.10052 A39 0.84714 -0.00005 0.00000 0.00132 0.00119 0.84833 A40 0.86474 -0.00025 0.00000 -0.00511 -0.00544 0.85930 A41 0.76526 -0.00023 0.00000 -0.00355 -0.00383 0.76142 A42 1.74305 0.00022 0.00000 0.01477 0.01471 1.75776 A43 0.76417 -0.00009 0.00000 -0.00138 -0.00163 0.76254 A44 0.87105 -0.00018 0.00000 -0.00734 -0.00778 0.86327 A45 2.09184 0.00076 0.00000 0.03529 0.03515 2.12699 A46 1.49458 0.00043 0.00000 0.01154 0.01175 1.50633 A47 0.85301 0.00000 0.00000 0.00025 0.00006 0.85307 A48 1.40562 0.00080 0.00000 0.03143 0.03162 1.43724 A49 1.48817 0.00029 0.00000 0.01247 0.01256 1.50073 A50 2.18061 0.00028 0.00000 0.01848 0.01851 2.19912 A51 2.27800 0.00031 0.00000 0.00951 0.00932 2.28731 A52 2.01469 -0.00036 0.00000 -0.01554 -0.01641 1.99828 A53 2.08727 -0.00020 0.00000 -0.00865 -0.00996 2.07731 A54 2.09355 -0.00010 0.00000 -0.00587 -0.00629 2.08726 A55 0.79213 -0.00026 0.00000 -0.01143 -0.01179 0.78034 A56 1.05316 -0.00023 0.00000 -0.01079 -0.01114 1.04202 A57 0.97892 -0.00036 0.00000 -0.01857 -0.01868 0.96023 A58 1.52088 -0.00006 0.00000 -0.00947 -0.00931 1.51157 A59 1.91702 -0.00068 0.00000 -0.03172 -0.03203 1.88499 A60 0.78742 -0.00031 0.00000 -0.01146 -0.01180 0.77562 A61 2.18192 -0.00034 0.00000 -0.02374 -0.02388 2.15803 A62 1.69078 -0.00021 0.00000 -0.00898 -0.00921 1.68158 A63 1.95902 -0.00033 0.00000 -0.02211 -0.02225 1.93677 A64 1.90630 -0.00054 0.00000 -0.02331 -0.02363 1.88267 A65 1.55738 -0.00011 0.00000 -0.01771 -0.01749 1.53989 A66 2.06996 0.00001 0.00000 -0.00175 -0.00209 2.06787 A67 2.11490 -0.00028 0.00000 -0.00856 -0.00931 2.10559 A68 2.07370 0.00004 0.00000 -0.00276 -0.00342 2.07028 A69 0.84579 0.00004 0.00000 0.00193 0.00175 0.84754 A70 0.86153 -0.00011 0.00000 -0.00245 -0.00297 0.85856 A71 2.27282 0.00020 0.00000 0.00844 0.00825 2.28107 A72 0.77204 -0.00030 0.00000 -0.00754 -0.00788 0.76416 A73 2.18572 0.00044 0.00000 0.02188 0.02189 2.20761 A74 1.52237 0.00007 0.00000 0.00290 0.00298 1.52535 A75 1.35349 0.00119 0.00000 0.04973 0.04993 1.40342 A76 1.47241 0.00026 0.00000 0.01005 0.01030 1.48271 A77 2.07041 0.00093 0.00000 0.04462 0.04444 2.11486 A78 2.09194 -0.00021 0.00000 -0.00819 -0.00878 2.08316 A79 2.09368 -0.00025 0.00000 -0.01070 -0.01250 2.08118 A80 2.01429 -0.00030 0.00000 -0.01529 -0.01639 1.99790 D1 -2.27040 -0.00045 0.00000 -0.02354 -0.02365 -2.29405 D2 1.28716 0.00118 0.00000 0.06072 0.05993 1.34709 D3 -0.51410 -0.00006 0.00000 -0.00543 -0.00617 -0.52027 D4 -0.86780 0.00006 0.00000 0.00546 0.00476 -0.86304 D5 2.94082 -0.00076 0.00000 -0.03753 -0.03729 2.90354 D6 -0.43251 -0.00183 0.00000 -0.10249 -0.10207 -0.53458 D7 -1.24823 -0.00134 0.00000 -0.07381 -0.07364 -1.32187 D8 -1.23330 -0.00140 0.00000 -0.07744 -0.07723 -1.31054 D9 -1.58030 -0.00135 0.00000 -0.08060 -0.07992 -1.66022 D10 0.23530 0.00096 0.00000 0.05194 0.05180 0.28710 D11 -3.13804 -0.00011 0.00000 -0.01302 -0.01298 3.13217 D12 2.32943 0.00038 0.00000 0.01566 0.01545 2.34488 D13 2.34436 0.00033 0.00000 0.01203 0.01185 2.35621 D14 1.99736 0.00037 0.00000 0.00886 0.00916 2.00652 D15 -1.63582 0.00064 0.00000 0.02773 0.02775 -1.60807 D16 1.27403 -0.00043 0.00000 -0.03723 -0.03703 1.23700 D17 0.45831 0.00006 0.00000 -0.00855 -0.00860 0.44971 D18 0.47324 0.00001 0.00000 -0.01218 -0.01220 0.46104 D19 0.12624 0.00005 0.00000 -0.01534 -0.01488 0.11136 D20 -0.60458 -0.00042 0.00000 -0.02134 -0.02137 -0.62595 D21 -1.14954 -0.00049 0.00000 -0.02353 -0.02362 -1.17316 D22 -1.61532 -0.00029 0.00000 -0.02092 -0.02070 -1.63602 D23 3.07966 -0.00022 0.00000 -0.00707 -0.00701 3.07265 D24 -1.11491 -0.00030 0.00000 -0.01839 -0.01819 -1.13310 D25 -3.11292 0.00005 0.00000 0.00351 0.00360 -3.10932 D26 0.45429 0.00207 0.00000 0.10609 0.10566 0.55995 D27 -1.20382 0.00051 0.00000 0.02819 0.02792 -1.17590 D28 -0.20366 -0.00103 0.00000 -0.06153 -0.06125 -0.26491 D29 -2.91963 0.00099 0.00000 0.04105 0.04081 -2.87882 D30 1.70544 -0.00057 0.00000 -0.03684 -0.03693 1.66851 D31 -2.28059 -0.00061 0.00000 -0.03228 -0.03196 -2.31255 D32 1.28663 0.00142 0.00000 0.07030 0.07010 1.35673 D33 -0.37149 -0.00015 0.00000 -0.00759 -0.00764 -0.37913 D34 -1.91248 -0.00071 0.00000 -0.03537 -0.03528 -1.94776 D35 1.65474 0.00131 0.00000 0.06721 0.06678 1.72152 D36 -0.00338 -0.00025 0.00000 -0.01069 -0.01096 -0.01434 D37 2.46273 0.00006 0.00000 0.00599 0.00580 2.46853 D38 1.43619 0.00010 0.00000 0.00428 0.00417 1.44036 D39 1.90876 0.00011 0.00000 0.01869 0.01889 1.92765 D40 -1.63982 -0.00011 0.00000 -0.01043 -0.01063 -1.65046 D41 -2.66637 -0.00007 0.00000 -0.01213 -0.01226 -2.67863 D42 -2.19380 -0.00006 0.00000 0.00228 0.00246 -2.19134 D43 -2.01894 -0.00011 0.00000 -0.01031 -0.01056 -2.02950 D44 -3.04548 -0.00007 0.00000 -0.01201 -0.01219 -3.05767 D45 -2.57291 -0.00006 0.00000 0.00240 0.00253 -2.57038 D46 -2.47675 -0.00004 0.00000 -0.01155 -0.01154 -2.48829 D47 2.77989 0.00000 0.00000 -0.01326 -0.01317 2.76672 D48 -3.03072 0.00001 0.00000 0.00115 0.00154 -3.02917 D49 -0.89887 0.00047 0.00000 0.01494 0.01500 -0.88387 D50 0.48097 0.00021 0.00000 0.01509 0.01478 0.49574 D51 1.92792 0.00012 0.00000 0.00434 0.00439 1.93231 D52 1.16218 0.00028 0.00000 0.02041 0.02016 1.18235 D53 2.41342 0.00003 0.00000 0.00596 0.00581 2.41923 D54 -2.42281 -0.00007 0.00000 -0.00479 -0.00457 -2.42738 D55 3.09464 0.00010 0.00000 0.01129 0.01120 3.10584 D56 1.73461 -0.00001 0.00000 0.00050 0.00022 1.73483 D57 -3.10162 -0.00010 0.00000 -0.01025 -0.01017 -3.11179 D58 2.41583 0.00006 0.00000 0.00582 0.00560 2.42143 D59 -3.11070 -0.00008 0.00000 -0.00425 -0.00418 -3.11489 D60 -1.66375 -0.00017 0.00000 -0.01501 -0.01457 -1.67832 D61 -2.42949 -0.00001 0.00000 0.00107 0.00120 -2.42828 D62 2.68856 0.00006 0.00000 0.00873 0.00857 2.69713 D63 1.64260 0.00044 0.00000 0.01907 0.01904 1.66164 D64 2.10409 0.00030 0.00000 0.01832 0.01803 2.12211 D65 -1.40830 -0.00030 0.00000 -0.01355 -0.01348 -1.42178 D66 -2.45426 0.00008 0.00000 -0.00322 -0.00300 -2.45727 D67 -1.99278 -0.00006 0.00000 -0.00396 -0.00402 -1.99680 D68 3.13215 -0.00017 0.00000 -0.00836 -0.00831 3.12384 D69 2.08618 0.00021 0.00000 0.00198 0.00216 2.08835 D70 2.54767 0.00007 0.00000 0.00124 0.00115 2.54882 D71 -2.68397 -0.00027 0.00000 -0.01020 -0.01038 -2.69436 D72 2.55325 0.00011 0.00000 0.00014 0.00009 2.55334 D73 3.01474 -0.00003 0.00000 -0.00060 -0.00093 3.01381 D74 3.01901 -0.00008 0.00000 -0.00040 -0.00093 3.01808 D75 2.11285 0.00019 0.00000 0.01353 0.01323 2.12607 D76 -1.99275 -0.00006 0.00000 -0.00325 -0.00346 -1.99621 D77 -2.68906 -0.00022 0.00000 -0.00492 -0.00518 -2.69423 D78 2.68796 0.00005 0.00000 0.00900 0.00898 2.69694 D79 -1.41763 -0.00020 0.00000 -0.00778 -0.00771 -1.42534 D80 2.56009 -0.00004 0.00000 -0.00195 -0.00199 2.55810 D81 1.65393 0.00023 0.00000 0.01198 0.01216 1.66609 D82 -2.45167 -0.00002 0.00000 -0.00480 -0.00452 -2.45619 D83 -2.00406 -0.00013 0.00000 -0.00681 -0.00659 -2.01065 D84 -0.96673 0.00065 0.00000 0.03275 0.03269 -0.93403 D85 0.47174 -0.00014 0.00000 -0.01115 -0.01129 0.46045 D86 0.12295 -0.00006 0.00000 -0.01378 -0.01337 0.10958 D87 -1.62267 0.00040 0.00000 0.02304 0.02305 -1.59962 D88 1.27952 -0.00071 0.00000 -0.03978 -0.03964 1.23988 D89 0.48045 -0.00015 0.00000 -0.01565 -0.01596 0.46448 D90 0.13165 -0.00007 0.00000 -0.01828 -0.01803 0.11362 D91 -1.61397 0.00039 0.00000 0.01853 0.01838 -1.59559 D92 1.28822 -0.00072 0.00000 -0.04429 -0.04431 1.24392 D93 -1.25722 -0.00130 0.00000 -0.06561 -0.06564 -1.32286 D94 -1.60601 -0.00122 0.00000 -0.06824 -0.06771 -1.67372 D95 2.93155 -0.00076 0.00000 -0.03142 -0.03130 2.90026 D96 -0.44944 -0.00188 0.00000 -0.09425 -0.09398 -0.54343 D97 2.34168 0.00041 0.00000 0.01228 0.01203 2.35371 D98 1.99289 0.00050 0.00000 0.00965 0.00995 2.00284 D99 0.24727 0.00096 0.00000 0.04647 0.04637 0.29364 D100 -3.13373 -0.00016 0.00000 -0.01635 -0.01632 3.13314 D101 -0.00694 -0.00030 0.00000 -0.00921 -0.00962 -0.01656 D102 -1.92161 -0.00059 0.00000 -0.02461 -0.02457 -1.94618 D103 1.66647 0.00144 0.00000 0.06581 0.06530 1.73176 D104 -1.19949 0.00036 0.00000 0.02160 0.02124 -1.17825 D105 -3.11415 0.00007 0.00000 0.00620 0.00628 -3.10787 D106 0.47392 0.00210 0.00000 0.09663 0.09615 0.57007 D107 1.70220 -0.00077 0.00000 -0.04122 -0.04136 1.66084 D108 -0.21246 -0.00105 0.00000 -0.05662 -0.05631 -0.26878 D109 -2.90758 0.00097 0.00000 0.03380 0.03356 -2.87402 Item Value Threshold Converged? Maximum Force 0.002740 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.084208 0.001800 NO RMS Displacement 0.011773 0.001200 NO Predicted change in Energy=-3.111333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405380 1.347909 1.359900 2 1 0 0.194201 0.303304 1.488443 3 1 0 0.517945 1.897558 2.277389 4 6 0 -0.056959 1.995174 0.224946 5 1 0 -0.039223 3.070148 0.205137 6 6 0 -0.199393 1.310560 -0.970606 7 1 0 -0.531286 1.838875 -1.846428 8 1 0 -0.461214 0.270186 -0.949035 9 6 0 2.358559 1.058334 0.852661 10 1 0 2.601586 2.102187 0.799905 11 1 0 2.715459 0.561688 1.737017 12 6 0 2.215385 0.341003 -0.324497 13 1 0 2.197329 -0.732918 -0.271615 14 6 0 1.747908 0.956724 -1.474163 15 1 0 1.615091 0.373246 -2.368200 16 1 0 1.982097 1.989429 -1.648030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073461 0.000000 3 H 1.075439 1.808007 0.000000 4 C 1.385940 2.126483 2.133674 0.000000 5 H 2.120674 3.058886 2.445328 1.075303 0.000000 6 C 2.407988 2.686336 3.377664 1.385038 2.122305 7 H 3.376230 3.742415 4.255607 2.130728 2.442760 8 H 2.691404 2.524275 3.743915 2.125379 3.057773 9 C 2.038640 2.378809 2.474268 2.665787 3.196254 10 H 2.388693 3.083110 2.562497 2.722112 2.874816 11 H 2.469175 2.546624 2.627854 3.468075 4.028313 12 C 2.669676 2.715392 3.474762 2.863864 3.579385 13 H 3.194177 2.860783 4.029535 3.573636 4.437653 14 C 3.160273 3.408519 4.058586 2.687545 3.237353 15 H 4.038824 4.110659 5.010863 3.485801 4.078247 16 H 3.456187 3.984602 4.190596 2.768722 2.947527 6 7 8 9 10 6 C 0.000000 7 H 1.075329 0.000000 8 H 1.073030 1.808593 0.000000 9 C 3.151355 4.030574 3.437790 0.000000 10 H 3.406886 4.109416 3.974389 1.073068 0.000000 11 H 4.048259 5.001364 4.170264 1.075231 1.806733 12 C 2.681166 3.479094 2.749408 1.385916 2.124900 13 H 3.226247 4.066877 2.921124 2.120984 3.057679 14 C 2.042243 2.472145 2.372196 2.407764 2.685562 15 H 2.474708 2.650896 2.517080 3.375801 3.741564 16 H 2.382995 2.525692 3.068250 2.694832 2.527621 11 12 13 14 15 11 H 0.000000 12 C 2.132748 0.000000 13 H 2.445213 1.075374 0.000000 14 C 3.376964 1.385417 2.122025 0.000000 15 H 4.254307 2.130285 2.440956 1.075819 0.000000 16 H 3.746306 2.126846 3.058107 1.073105 1.807037 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 1.030815 1.162347 -0.275931 2 1 0 0.825079 1.212246 -1.328310 3 1 0 1.393844 2.079440 0.152692 4 6 0 1.403711 -0.050289 0.282007 5 1 0 1.819516 -0.051724 1.273662 6 6 0 0.939775 -1.243733 -0.245991 7 1 0 1.217437 -2.171968 0.220503 8 1 0 0.752322 -1.310826 -1.300388 9 6 0 -0.929805 1.238550 0.277437 10 1 0 -0.732579 1.270397 1.331744 11 1 0 -1.214299 2.182554 -0.151563 12 6 0 -1.401596 0.062121 -0.283089 13 1 0 -1.808098 0.095132 -1.278124 14 6 0 -1.040832 -1.166446 0.245920 15 1 0 -1.393759 -2.067341 -0.224417 16 1 0 -0.871867 -1.253209 1.302082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018030 4.0220031 2.4737729 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 231.8798513897 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) = -231.618642492 A.U. after 14 cycles Convg = 0.2074D-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 0.005001801 -0.001317842 -0.001070647 2 1 -0.002910438 0.000866789 0.001532679 3 1 -0.000230198 -0.000115960 -0.000066285 4 6 -0.007191273 0.000410434 0.001575396 5 1 0.000792582 0.000141168 -0.000358529 6 6 0.003405311 -0.001487451 -0.001194556 7 1 -0.000706335 -0.000421014 0.000089552 8 1 -0.003123227 0.000560245 0.000004503 9 6 -0.003577648 0.000802540 0.001698850 10 1 0.002610391 -0.000283075 0.000143400 11 1 0.000350140 -0.000000536 -0.000021666 12 6 0.006761135 -0.000132675 -0.002134653 13 1 -0.000796227 -0.000123803 0.000118642 14 6 -0.002785445 0.000948643 0.000566046 15 1 0.000338211 0.000488876 0.000012499 16 1 0.002061219 -0.000336339 -0.000895230 ------------------------------------------------------------------- Cartesian Forces: Max 0.007191273 RMS 0.002089092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001100000 RMS 0.000277949 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02554 0.00256 0.00587 0.00767 0.00856 Eigenvalues --- 0.00908 0.00982 0.00999 0.01081 0.01196 Eigenvalues --- 0.01260 0.01312 0.01402 0.01467 0.01598 Eigenvalues --- 0.01614 0.01820 0.01884 0.02001 0.02340 Eigenvalues --- 0.03163 0.03682 0.04195 0.04580 0.05882 Eigenvalues --- 0.06168 0.06373 0.08297 0.19761 0.22425 Eigenvalues --- 0.23882 0.26193 0.26574 0.28506 0.29502 Eigenvalues --- 0.30103 0.31178 0.32408 0.33451 0.34089 Eigenvalues --- 0.39052 0.39108 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30886 -0.29100 -0.22787 0.21814 0.19248 R6 R15 A77 D103 D25 1 -0.17902 0.12739 -0.12499 -0.12206 0.12180 RFO step: Lambda0=1.304594953D-06 Lambda=-1.20563916D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997146 RMS(Int)= 0.00025857 Iteration 2 RMS(Cart)= 0.00013863 RMS(Int)= 0.00018108 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02855 -0.00024 0.00000 0.00211 0.00251 2.03105 R2 2.03229 0.00007 0.00000 0.00033 0.00045 2.03273 R3 2.61905 0.00060 0.00000 0.00515 0.00525 2.62430 R4 3.85247 -0.00043 0.00000 -0.03386 -0.03398 3.81849 R5 4.51397 0.00027 0.00000 0.00966 0.00970 4.52367 R6 4.66607 -0.00016 0.00000 -0.02181 -0.02184 4.64423 R7 4.49530 0.00025 0.00000 0.02442 0.02445 4.51975 R8 5.13135 0.00101 0.00000 0.08429 0.08414 5.21549 R9 4.67569 -0.00036 0.00000 -0.03001 -0.03005 4.64564 R10 2.03203 0.00016 0.00000 0.00065 0.00065 2.03267 R11 2.61734 0.00056 0.00000 0.00744 0.00739 2.62474 R12 5.03761 0.00038 0.00000 0.01385 0.01359 5.05120 R13 5.14405 0.00104 0.00000 0.08003 0.07998 5.22403 R14 5.41192 0.00063 0.00000 0.02774 0.02784 5.43976 R15 5.07872 0.00022 0.00000 -0.01206 -0.01215 5.06657 R16 5.23213 0.00080 0.00000 0.03267 0.03274 5.26487 R17 2.03208 0.00005 0.00000 0.00113 0.00116 2.03324 R18 2.02773 -0.00030 0.00000 0.00254 0.00291 2.03065 R19 5.06667 0.00031 0.00000 -0.00016 -0.00022 5.06645 R20 3.85928 -0.00030 0.00000 -0.03318 -0.03316 3.82612 R21 4.67652 -0.00028 0.00000 -0.02600 -0.02596 4.65056 R22 4.50321 0.00041 0.00000 0.02241 0.02232 4.52553 R23 4.67168 -0.00008 0.00000 -0.01761 -0.01754 4.65413 R24 5.19563 0.00110 0.00000 0.06350 0.06354 5.25917 R25 4.48280 0.00049 0.00000 0.03950 0.03928 4.52208 R26 2.02781 -0.00007 0.00000 0.00194 0.00211 2.02992 R27 2.03189 0.00017 0.00000 0.00092 0.00098 2.03287 R28 2.61900 0.00072 0.00000 0.00528 0.00527 2.62427 R29 2.03216 0.00014 0.00000 0.00056 0.00056 2.03272 R30 2.61806 0.00034 0.00000 0.00700 0.00708 2.62514 R31 2.03300 -0.00007 0.00000 0.00030 0.00036 2.03337 R32 2.02787 -0.00018 0.00000 0.00167 0.00189 2.02976 A1 1.99960 -0.00009 0.00000 -0.01125 -0.01169 1.98791 A2 2.07934 -0.00012 0.00000 -0.00661 -0.00751 2.07183 A3 2.11324 0.00037 0.00000 0.02795 0.02774 2.14098 A4 1.42620 0.00035 0.00000 0.01728 0.01750 1.44371 A5 2.08847 -0.00010 0.00000 -0.00791 -0.00806 2.08040 A6 1.51315 -0.00002 0.00000 -0.01005 -0.00990 1.50324 A7 1.50527 -0.00001 0.00000 0.00756 0.00762 1.51288 A8 2.19676 0.00023 0.00000 0.02215 0.02206 2.21881 A9 0.76147 -0.00002 0.00000 -0.00104 -0.00114 0.76033 A10 1.32854 -0.00029 0.00000 -0.03686 -0.03695 1.29160 A11 2.06742 -0.00001 0.00000 -0.00314 -0.00341 2.06401 A12 2.10637 -0.00009 0.00000 -0.00469 -0.00523 2.10114 A13 1.18388 -0.00012 0.00000 -0.00800 -0.00821 1.17567 A14 1.68428 -0.00010 0.00000 -0.00818 -0.00847 1.67581 A15 1.88318 -0.00024 0.00000 -0.01682 -0.01704 1.86614 A16 2.07138 -0.00003 0.00000 -0.00557 -0.00597 2.06541 A17 1.91847 -0.00015 0.00000 -0.01192 -0.01202 1.90646 A18 1.51925 -0.00007 0.00000 -0.00846 -0.00837 1.51089 A19 2.16615 -0.00020 0.00000 -0.02491 -0.02501 2.14114 A20 1.94287 -0.00018 0.00000 -0.02533 -0.02543 1.91745 A21 1.54826 -0.00009 0.00000 -0.02413 -0.02416 1.52409 A22 1.69384 -0.00003 0.00000 -0.01095 -0.01103 1.68280 A23 1.87779 -0.00010 0.00000 -0.01134 -0.01152 1.86627 A24 0.93298 0.00013 0.00000 0.00115 0.00105 0.93403 A25 1.03705 0.00001 0.00000 -0.00103 -0.00113 1.03592 A26 0.77889 -0.00004 0.00000 -0.00740 -0.00748 0.77140 A27 1.03891 0.00005 0.00000 -0.00241 -0.00253 1.03638 A28 0.95661 0.00001 0.00000 -0.00242 -0.00246 0.95415 A29 0.77370 -0.00012 0.00000 -0.00413 -0.00419 0.76951 A30 2.08510 -0.00006 0.00000 -0.00757 -0.00778 2.07732 A31 2.07944 -0.00010 0.00000 -0.00401 -0.00470 2.07473 A32 2.21343 0.00007 0.00000 0.00877 0.00872 2.22215 A33 2.00140 -0.00018 0.00000 -0.01437 -0.01489 1.98651 A34 2.28090 0.00012 0.00000 0.00759 0.00758 2.28848 A35 1.52319 0.00007 0.00000 0.00276 0.00282 1.52601 A36 1.48173 0.00018 0.00000 0.00957 0.00959 1.49132 A37 1.39289 0.00048 0.00000 0.03587 0.03594 1.42882 A38 2.10052 0.00041 0.00000 0.03547 0.03544 2.13596 A39 0.84833 0.00002 0.00000 0.00173 0.00169 0.85002 A40 0.85930 -0.00008 0.00000 -0.00101 -0.00109 0.85822 A41 0.76142 -0.00008 0.00000 -0.00171 -0.00181 0.75961 A42 1.75776 0.00010 0.00000 0.01513 0.01501 1.77277 A43 0.76254 -0.00004 0.00000 -0.00135 -0.00146 0.76108 A44 0.86327 -0.00002 0.00000 -0.00373 -0.00384 0.85943 A45 2.12699 0.00029 0.00000 0.01778 0.01751 2.14450 A46 1.50633 0.00010 0.00000 -0.00426 -0.00404 1.50229 A47 0.85307 0.00010 0.00000 -0.00017 -0.00020 0.85287 A48 1.43724 0.00030 0.00000 0.00857 0.00872 1.44597 A49 1.50073 0.00007 0.00000 0.01137 0.01145 1.51218 A50 2.19912 0.00016 0.00000 0.01832 0.01809 2.21721 A51 2.28731 0.00015 0.00000 0.00241 0.00220 2.28952 A52 1.99828 -0.00015 0.00000 -0.01142 -0.01179 1.98649 A53 2.07731 -0.00014 0.00000 -0.00391 -0.00444 2.07288 A54 2.08726 -0.00001 0.00000 -0.00658 -0.00667 2.08059 A55 0.78034 -0.00008 0.00000 -0.00831 -0.00842 0.77192 A56 1.04202 0.00002 0.00000 -0.00517 -0.00529 1.03673 A57 0.96023 0.00001 0.00000 -0.00622 -0.00624 0.95399 A58 1.51157 -0.00002 0.00000 -0.00365 -0.00359 1.50798 A59 1.88499 -0.00018 0.00000 -0.01811 -0.01827 1.86672 A60 0.77562 -0.00010 0.00000 -0.00585 -0.00595 0.76968 A61 2.15803 -0.00016 0.00000 -0.01976 -0.01990 2.13814 A62 1.68158 -0.00004 0.00000 -0.00462 -0.00484 1.67674 A63 1.93677 -0.00018 0.00000 -0.02203 -0.02216 1.91461 A64 1.88267 -0.00021 0.00000 -0.01524 -0.01542 1.86725 A65 1.53989 -0.00005 0.00000 -0.01915 -0.01915 1.52075 A66 2.06787 -0.00006 0.00000 -0.00352 -0.00365 2.06422 A67 2.10559 -0.00005 0.00000 -0.00375 -0.00421 2.10138 A68 2.07028 -0.00004 0.00000 -0.00544 -0.00589 2.06438 A69 0.84754 0.00009 0.00000 0.00240 0.00234 0.84988 A70 0.85856 -0.00003 0.00000 -0.00020 -0.00037 0.85819 A71 2.28107 0.00012 0.00000 0.00505 0.00500 2.28607 A72 0.76416 -0.00013 0.00000 -0.00427 -0.00441 0.75974 A73 2.20761 0.00019 0.00000 0.01385 0.01379 2.22140 A74 1.52535 0.00000 0.00000 -0.00113 -0.00109 1.52427 A75 1.40342 0.00043 0.00000 0.02785 0.02786 1.43128 A76 1.48271 0.00010 0.00000 0.00607 0.00615 1.48886 A77 2.11486 0.00030 0.00000 0.02423 0.02411 2.13896 A78 2.08316 -0.00007 0.00000 -0.00655 -0.00676 2.07640 A79 2.08118 -0.00017 0.00000 -0.00472 -0.00521 2.07597 A80 1.99790 -0.00010 0.00000 -0.01125 -0.01157 1.98633 D1 -2.29405 -0.00029 0.00000 -0.01621 -0.01617 -2.31022 D2 1.34709 0.00034 0.00000 0.03744 0.03715 1.38424 D3 -0.52027 -0.00016 0.00000 -0.02082 -0.02144 -0.54171 D4 -0.86304 -0.00011 0.00000 0.00297 0.00287 -0.86017 D5 2.90354 -0.00026 0.00000 -0.02366 -0.02361 2.87992 D6 -0.53458 -0.00077 0.00000 -0.07553 -0.07545 -0.61003 D7 -1.32187 -0.00053 0.00000 -0.05495 -0.05503 -1.37690 D8 -1.31054 -0.00055 0.00000 -0.06130 -0.06130 -1.37184 D9 -1.66022 -0.00052 0.00000 -0.06413 -0.06390 -1.72412 D10 0.28710 0.00040 0.00000 0.03367 0.03359 0.32069 D11 3.13217 -0.00011 0.00000 -0.01820 -0.01824 3.11392 D12 2.34488 0.00013 0.00000 0.00238 0.00217 2.34705 D13 2.35621 0.00011 0.00000 -0.00397 -0.00410 2.35211 D14 2.00652 0.00014 0.00000 -0.00680 -0.00669 1.99983 D15 -1.60807 0.00031 0.00000 0.01123 0.01113 -1.59694 D16 1.23700 -0.00020 0.00000 -0.04064 -0.04071 1.19629 D17 0.44971 0.00004 0.00000 -0.02006 -0.02029 0.42942 D18 0.46104 0.00002 0.00000 -0.02641 -0.02656 0.43448 D19 0.11136 0.00005 0.00000 -0.02924 -0.02916 0.08220 D20 -0.62595 -0.00024 0.00000 -0.01261 -0.01270 -0.63864 D21 -1.17316 -0.00027 0.00000 -0.01240 -0.01247 -1.18563 D22 -1.63602 -0.00011 0.00000 -0.01050 -0.01049 -1.64651 D23 3.07265 -0.00006 0.00000 0.00996 0.01008 3.08273 D24 -1.13310 -0.00012 0.00000 0.00093 0.00082 -1.13228 D25 -3.10932 0.00007 0.00000 0.00659 0.00662 -3.10270 D26 0.55995 0.00083 0.00000 0.06476 0.06462 0.62458 D27 -1.17590 0.00018 0.00000 0.01093 0.01074 -1.16516 D28 -0.26491 -0.00044 0.00000 -0.04499 -0.04483 -0.30974 D29 -2.87882 0.00032 0.00000 0.01317 0.01317 -2.86565 D30 1.66851 -0.00032 0.00000 -0.04066 -0.04071 1.62780 D31 -2.31255 -0.00022 0.00000 -0.02071 -0.02054 -2.33309 D32 1.35673 0.00054 0.00000 0.03746 0.03746 1.39419 D33 -0.37913 -0.00011 0.00000 -0.01637 -0.01642 -0.39555 D34 -1.94776 -0.00028 0.00000 -0.02606 -0.02597 -1.97373 D35 1.72152 0.00048 0.00000 0.03211 0.03204 1.75355 D36 -0.01434 -0.00016 0.00000 -0.02173 -0.02185 -0.03618 D37 2.46853 -0.00004 0.00000 0.00036 0.00033 2.46886 D38 1.44036 0.00006 0.00000 0.00030 0.00037 1.44073 D39 1.92765 0.00014 0.00000 0.03388 0.03393 1.96158 D40 -1.65046 -0.00015 0.00000 -0.01635 -0.01650 -1.66695 D41 -2.67863 -0.00005 0.00000 -0.01641 -0.01645 -2.69508 D42 -2.19134 0.00004 0.00000 0.01716 0.01711 -2.17423 D43 -2.02950 -0.00013 0.00000 -0.02327 -0.02333 -2.05283 D44 -3.05767 -0.00003 0.00000 -0.02333 -0.02329 -3.08096 D45 -2.57038 0.00005 0.00000 0.01024 0.01027 -2.56011 D46 -2.48829 -0.00004 0.00000 -0.02256 -0.02258 -2.51087 D47 2.76672 0.00005 0.00000 -0.02262 -0.02253 2.74419 D48 -3.02917 0.00014 0.00000 0.01096 0.01102 -3.01815 D49 -0.88387 0.00016 0.00000 -0.00468 -0.00459 -0.88847 D50 0.49574 -0.00002 0.00000 0.00577 0.00549 0.50124 D51 1.93231 0.00016 0.00000 0.00791 0.00783 1.94014 D52 1.18235 0.00014 0.00000 0.02452 0.02428 1.20663 D53 2.41923 -0.00007 0.00000 0.00196 0.00177 2.42100 D54 -2.42738 0.00011 0.00000 0.00411 0.00410 -2.42328 D55 3.10584 0.00009 0.00000 0.02071 0.02055 3.12639 D56 1.73483 -0.00025 0.00000 -0.01854 -0.01870 1.71612 D57 -3.11179 -0.00008 0.00000 -0.01639 -0.01637 -3.12816 D58 2.42143 -0.00010 0.00000 0.00021 0.00009 2.42152 D59 -3.11489 -0.00010 0.00000 -0.01235 -0.01238 -3.12727 D60 -1.67832 0.00007 0.00000 -0.01021 -0.01004 -1.68836 D61 -2.42828 0.00006 0.00000 0.00640 0.00641 -2.42188 D62 2.69713 0.00002 0.00000 0.00764 0.00741 2.70454 D63 1.66164 0.00023 0.00000 0.01473 0.01460 1.67624 D64 2.12211 0.00011 0.00000 0.01914 0.01890 2.14101 D65 -1.42178 -0.00012 0.00000 -0.01059 -0.01056 -1.43234 D66 -2.45727 0.00009 0.00000 -0.00350 -0.00337 -2.46064 D67 -1.99680 -0.00003 0.00000 0.00091 0.00093 -1.99586 D68 3.12384 -0.00008 0.00000 -0.01309 -0.01304 3.11080 D69 2.08835 0.00013 0.00000 -0.00600 -0.00585 2.08250 D70 2.54882 0.00001 0.00000 -0.00159 -0.00154 2.54727 D71 -2.69436 -0.00018 0.00000 -0.01680 -0.01687 -2.71123 D72 2.55334 0.00003 0.00000 -0.00970 -0.00968 2.54366 D73 3.01381 -0.00009 0.00000 -0.00530 -0.00538 3.00843 D74 3.01808 -0.00014 0.00000 -0.00663 -0.00678 3.01130 D75 2.12607 0.00013 0.00000 0.01682 0.01665 2.14272 D76 -1.99621 -0.00002 0.00000 0.00174 0.00173 -1.99448 D77 -2.69423 -0.00020 0.00000 -0.01509 -0.01521 -2.70945 D78 2.69694 0.00008 0.00000 0.00836 0.00821 2.70516 D79 -1.42534 -0.00008 0.00000 -0.00673 -0.00671 -1.43204 D80 2.55810 -0.00011 0.00000 -0.01237 -0.01239 2.54570 D81 1.66609 0.00016 0.00000 0.01108 0.01103 1.67712 D82 -2.45619 0.00001 0.00000 -0.00401 -0.00389 -2.46008 D83 -2.01065 -0.00008 0.00000 -0.00820 -0.00812 -2.01877 D84 -0.93403 0.00023 0.00000 0.02237 0.02230 -0.91174 D85 0.46045 -0.00003 0.00000 -0.01680 -0.01684 0.44361 D86 0.10958 0.00003 0.00000 -0.01908 -0.01882 0.09076 D87 -1.59962 0.00024 0.00000 0.01446 0.01452 -1.58510 D88 1.23988 -0.00028 0.00000 -0.03386 -0.03379 1.20609 D89 0.46448 -0.00010 0.00000 -0.02932 -0.02959 0.43489 D90 0.11362 -0.00004 0.00000 -0.03160 -0.03157 0.08205 D91 -1.59559 0.00017 0.00000 0.00194 0.00177 -1.59382 D92 1.24392 -0.00035 0.00000 -0.04638 -0.04654 1.19737 D93 -1.32286 -0.00052 0.00000 -0.05156 -0.05163 -1.37449 D94 -1.67372 -0.00046 0.00000 -0.05384 -0.05361 -1.72733 D95 2.90026 -0.00025 0.00000 -0.02030 -0.02027 2.87999 D96 -0.54343 -0.00077 0.00000 -0.06862 -0.06858 -0.61201 D97 2.35371 0.00013 0.00000 -0.00328 -0.00345 2.35025 D98 2.00284 0.00019 0.00000 -0.00556 -0.00543 1.99741 D99 0.29364 0.00040 0.00000 0.02798 0.02791 0.32154 D100 3.13314 -0.00012 0.00000 -0.02034 -0.02041 3.11274 D101 -0.01656 -0.00020 0.00000 -0.02013 -0.02028 -0.03684 D102 -1.94618 -0.00030 0.00000 -0.02401 -0.02390 -1.97008 D103 1.73176 0.00041 0.00000 0.02534 0.02527 1.75704 D104 -1.17825 0.00018 0.00000 0.01087 0.01067 -1.16758 D105 -3.10787 0.00009 0.00000 0.00698 0.00705 -3.10082 D106 0.57007 0.00079 0.00000 0.05634 0.05622 0.62629 D107 1.66084 -0.00034 0.00000 -0.03718 -0.03726 1.62358 D108 -0.26878 -0.00044 0.00000 -0.04107 -0.04088 -0.30966 D109 -2.87402 0.00027 0.00000 0.00829 0.00829 -2.86573 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.049777 0.001800 NO RMS Displacement 0.009971 0.001200 NO Predicted change in Energy=-6.715304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416880 1.350519 1.357074 2 1 0 0.173780 0.315003 1.511270 3 1 0 0.529532 1.911972 2.267657 4 6 0 -0.070075 1.988410 0.223711 5 1 0 -0.038208 3.063081 0.190861 6 6 0 -0.194482 1.295576 -0.973656 7 1 0 -0.539955 1.820511 -1.847012 8 1 0 -0.483018 0.260815 -0.946843 9 6 0 2.352673 1.054725 0.858812 10 1 0 2.627927 2.092207 0.817105 11 1 0 2.707707 0.546085 1.737714 12 6 0 2.229416 0.347677 -0.330047 13 1 0 2.197916 -0.726503 -0.283061 14 6 0 1.741090 0.971157 -1.471358 15 1 0 1.619390 0.391991 -2.369998 16 1 0 1.992295 2.000183 -1.649404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.075677 1.802496 0.000000 4 C 1.388719 2.125456 2.131452 0.000000 5 H 2.121326 3.056199 2.441406 1.075645 0.000000 6 C 2.410204 2.696664 3.377906 1.388951 2.122403 7 H 3.376772 3.748870 4.252372 2.129993 2.438987 8 H 2.702833 2.544923 3.752944 2.127276 3.056947 9 C 2.020657 2.391749 2.458364 2.672981 3.193112 10 H 2.393825 3.108562 2.557313 2.764436 2.905694 11 H 2.457619 2.554499 2.625059 3.476864 4.033370 12 C 2.671584 2.759920 3.476304 2.878596 3.575876 13 H 3.190009 2.898531 4.031280 3.573704 4.425585 14 C 3.146025 3.432647 4.041440 2.681116 3.210143 15 H 4.031857 4.142457 5.000597 3.482840 4.054671 16 H 3.455851 4.017050 4.182204 2.786049 2.939264 6 7 8 9 10 6 C 0.000000 7 H 1.075945 0.000000 8 H 1.074571 1.801721 0.000000 9 C 3.147053 4.034254 3.454248 0.000000 10 H 3.436195 4.148110 4.017896 1.074185 0.000000 11 H 4.041777 5.002172 4.179587 1.075748 1.801217 12 C 2.681049 3.484227 2.783035 1.388703 2.125595 13 H 3.207693 4.053290 2.933055 2.121462 3.056208 14 C 2.024696 2.462861 2.392981 2.410541 2.698202 15 H 2.460969 2.641392 2.542184 3.376705 3.750401 16 H 2.394806 2.546295 3.105828 2.704610 2.548758 11 12 13 14 15 11 H 0.000000 12 C 2.131611 0.000000 13 H 2.441904 1.075669 0.000000 14 C 3.378339 1.389165 2.121978 0.000000 15 H 4.252232 2.129670 2.437422 1.076011 0.000000 16 H 3.754835 2.127840 3.056794 1.074103 1.801276 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 0.968640 1.208870 -0.263825 2 1 0 0.804952 1.265553 -1.324561 3 1 0 1.289513 2.135767 0.177743 4 6 0 1.412088 0.010281 0.279572 5 1 0 1.805848 0.019694 1.280510 6 6 0 0.987174 -1.201226 -0.250413 7 1 0 1.315703 -2.116400 0.210220 8 1 0 0.836711 -1.279139 -1.311541 9 6 0 -0.981845 1.199258 0.263968 10 1 0 -0.821685 1.259531 1.324434 11 1 0 -1.311186 2.122685 -0.178807 12 6 0 -1.411622 -0.004167 -0.279684 13 1 0 -1.802454 0.000211 -1.281829 14 6 0 -0.974428 -1.211237 0.250997 15 1 0 -1.291732 -2.129375 -0.211756 16 1 0 -0.825712 -1.289193 1.311895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951225 4.0301168 2.4728423 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 231.7788706227 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) = -231.619297571 A.U. after 12 cycles Convg = 0.8706D-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 0.000478518 -0.000788113 0.000187466 2 1 -0.000102847 0.000527027 0.000359443 3 1 0.000107915 0.000190615 0.000056400 4 6 -0.000682799 -0.000129789 -0.000318699 5 1 0.000055442 0.000084500 -0.000107055 6 6 -0.000069935 -0.000138094 -0.000008892 7 1 0.000142814 -0.000013898 -0.000084939 8 1 0.000095646 0.000271492 0.000024658 9 6 -0.000354546 0.000336317 0.000495801 10 1 0.000191334 -0.000004442 0.000132794 11 1 -0.000088187 -0.000273139 0.000042617 12 6 0.000376915 0.000292578 -0.000861918 13 1 -0.000037109 -0.000076180 0.000005346 14 6 0.000010799 -0.000436442 -0.000066713 15 1 -0.000065593 0.000056386 -0.000019006 16 1 -0.000058367 0.000101181 0.000162696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861918 RMS 0.000286481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000385995 RMS 0.000065924 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02539 0.00233 0.00587 0.00770 0.00837 Eigenvalues --- 0.00905 0.00978 0.00998 0.01088 0.01195 Eigenvalues --- 0.01258 0.01311 0.01410 0.01471 0.01589 Eigenvalues --- 0.01636 0.01812 0.01878 0.01995 0.02341 Eigenvalues --- 0.03151 0.03667 0.04159 0.04545 0.05809 Eigenvalues --- 0.06104 0.06303 0.08180 0.19656 0.22308 Eigenvalues --- 0.23785 0.26038 0.26436 0.28361 0.29411 Eigenvalues --- 0.29957 0.31143 0.32355 0.33405 0.34015 Eigenvalues --- 0.39052 0.39105 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30778 -0.29463 -0.23014 0.21648 0.19125 R6 R15 A77 D25 D103 1 -0.18095 0.12775 -0.12328 0.12079 -0.11981 RFO step: Lambda0=2.578521850D-06 Lambda=-4.45763013D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531048 RMS(Int)= 0.00004255 Iteration 2 RMS(Cart)= 0.00002071 RMS(Int)= 0.00002548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00028 0.00000 -0.00072 -0.00070 2.03036 R2 2.03273 0.00015 0.00000 0.00034 0.00037 2.03310 R3 2.62430 0.00039 0.00000 0.00153 0.00159 2.62589 R4 3.81849 -0.00011 0.00000 -0.00173 -0.00176 3.81673 R5 4.52367 0.00001 0.00000 -0.00365 -0.00365 4.52003 R6 4.64423 -0.00007 0.00000 -0.00179 -0.00178 4.64244 R7 4.51975 -0.00009 0.00000 -0.00085 -0.00085 4.51890 R8 5.21549 0.00024 0.00000 0.02672 0.02668 5.24217 R9 4.64564 -0.00003 0.00000 -0.00299 -0.00299 4.64265 R10 2.03267 0.00009 0.00000 0.00041 0.00041 2.03309 R11 2.62474 0.00002 0.00000 0.00078 0.00080 2.62554 R12 5.05120 0.00008 0.00000 0.00561 0.00555 5.05675 R13 5.22403 0.00014 0.00000 0.01897 0.01896 5.24299 R14 5.43976 0.00004 0.00000 0.00199 0.00197 5.44173 R15 5.06657 0.00007 0.00000 -0.00526 -0.00527 5.06130 R16 5.26487 -0.00002 0.00000 -0.01162 -0.01163 5.25324 R17 2.03324 0.00002 0.00000 0.00003 0.00004 2.03328 R18 2.03065 -0.00019 0.00000 -0.00056 -0.00055 2.03010 R19 5.06645 -0.00001 0.00000 -0.00475 -0.00477 5.06168 R20 3.82612 0.00003 0.00000 -0.00429 -0.00429 3.82183 R21 4.65056 -0.00001 0.00000 -0.00492 -0.00491 4.64565 R22 4.52553 -0.00002 0.00000 -0.00098 -0.00097 4.52456 R23 4.65413 -0.00003 0.00000 -0.00803 -0.00802 4.64612 R24 5.25917 -0.00003 0.00000 -0.00641 -0.00642 5.25275 R25 4.52208 -0.00007 0.00000 0.00181 0.00181 4.52389 R26 2.02992 0.00000 0.00000 -0.00008 -0.00006 2.02985 R27 2.03287 0.00016 0.00000 0.00041 0.00044 2.03331 R28 2.62427 0.00031 0.00000 0.00185 0.00193 2.62619 R29 2.03272 0.00008 0.00000 0.00035 0.00035 2.03307 R30 2.62514 -0.00011 0.00000 0.00053 0.00056 2.62570 R31 2.03337 -0.00002 0.00000 0.00000 0.00000 2.03337 R32 2.02976 0.00003 0.00000 0.00004 0.00005 2.02981 A1 1.98791 0.00003 0.00000 -0.00167 -0.00170 1.98621 A2 2.07183 0.00001 0.00000 0.00257 0.00259 2.07442 A3 2.14098 0.00008 0.00000 -0.00011 -0.00021 2.14077 A4 1.44371 0.00003 0.00000 -0.00679 -0.00675 1.43695 A5 2.08040 -0.00005 0.00000 -0.00247 -0.00245 2.07795 A6 1.50324 -0.00005 0.00000 -0.00822 -0.00818 1.49506 A7 1.51288 0.00001 0.00000 0.00536 0.00540 1.51828 A8 2.21881 0.00000 0.00000 0.00328 0.00319 2.22200 A9 0.76033 0.00004 0.00000 0.00038 0.00038 0.76071 A10 1.29160 -0.00003 0.00000 -0.00778 -0.00780 1.28380 A11 2.06401 0.00001 0.00000 -0.00095 -0.00093 2.06307 A12 2.10114 0.00001 0.00000 0.00161 0.00158 2.10273 A13 1.17567 0.00002 0.00000 0.00266 0.00264 1.17832 A14 1.67581 0.00000 0.00000 0.00278 0.00275 1.67855 A15 1.86614 -0.00002 0.00000 -0.00004 -0.00008 1.86606 A16 2.06541 -0.00003 0.00000 -0.00249 -0.00250 2.06291 A17 1.90646 -0.00003 0.00000 0.00161 0.00160 1.90806 A18 1.51089 -0.00002 0.00000 0.00250 0.00252 1.51341 A19 2.14114 -0.00004 0.00000 -0.00417 -0.00418 2.13695 A20 1.91745 -0.00002 0.00000 -0.00775 -0.00776 1.90969 A21 1.52409 -0.00003 0.00000 -0.00843 -0.00843 1.51566 A22 1.68280 0.00004 0.00000 -0.00237 -0.00238 1.68042 A23 1.86627 0.00004 0.00000 0.00060 0.00057 1.86684 A24 0.93403 0.00005 0.00000 0.00078 0.00079 0.93482 A25 1.03592 0.00002 0.00000 0.00145 0.00146 1.03739 A26 0.77140 0.00003 0.00000 -0.00079 -0.00077 0.77063 A27 1.03638 0.00005 0.00000 0.00102 0.00104 1.03742 A28 0.95415 0.00004 0.00000 0.00207 0.00208 0.95623 A29 0.76951 -0.00003 0.00000 0.00057 0.00058 0.77008 A30 2.07732 0.00004 0.00000 -0.00027 -0.00027 2.07706 A31 2.07473 -0.00005 0.00000 0.00063 0.00064 2.07537 A32 2.22215 0.00002 0.00000 -0.00027 -0.00031 2.22184 A33 1.98651 0.00002 0.00000 -0.00022 -0.00022 1.98629 A34 2.28848 -0.00007 0.00000 -0.00154 -0.00154 2.28694 A35 1.52601 -0.00005 0.00000 -0.00553 -0.00553 1.52049 A36 1.49132 -0.00002 0.00000 0.00062 0.00063 1.49196 A37 1.42882 0.00003 0.00000 0.00581 0.00582 1.43464 A38 2.13596 0.00002 0.00000 0.00414 0.00412 2.14008 A39 0.85002 -0.00001 0.00000 0.00113 0.00114 0.85116 A40 0.85822 -0.00004 0.00000 0.00058 0.00059 0.85881 A41 0.75961 0.00002 0.00000 0.00056 0.00056 0.76017 A42 1.77277 0.00001 0.00000 0.00468 0.00464 1.77741 A43 0.76108 -0.00001 0.00000 -0.00016 -0.00016 0.76092 A44 0.85943 0.00003 0.00000 0.00026 0.00028 0.85971 A45 2.14450 -0.00001 0.00000 -0.00252 -0.00262 2.14188 A46 1.50229 -0.00003 0.00000 -0.00757 -0.00753 1.49476 A47 0.85287 0.00009 0.00000 -0.00068 -0.00066 0.85222 A48 1.44597 0.00000 0.00000 -0.00829 -0.00825 1.43771 A49 1.51218 -0.00001 0.00000 0.00592 0.00596 1.51814 A50 2.21721 0.00005 0.00000 0.00501 0.00490 2.22212 A51 2.28952 0.00004 0.00000 -0.00116 -0.00121 2.28830 A52 1.98649 0.00001 0.00000 -0.00056 -0.00059 1.98590 A53 2.07288 -0.00004 0.00000 0.00136 0.00138 2.07426 A54 2.08059 0.00001 0.00000 -0.00265 -0.00264 2.07795 A55 0.77192 0.00001 0.00000 -0.00118 -0.00117 0.77075 A56 1.03673 0.00005 0.00000 0.00069 0.00070 1.03744 A57 0.95399 0.00005 0.00000 0.00222 0.00223 0.95622 A58 1.50798 0.00002 0.00000 0.00512 0.00514 1.51312 A59 1.86672 0.00005 0.00000 0.00007 0.00003 1.86675 A60 0.76968 -0.00004 0.00000 0.00047 0.00047 0.77015 A61 2.13814 -0.00002 0.00000 -0.00131 -0.00132 2.13682 A62 1.67674 0.00001 0.00000 0.00157 0.00153 1.67827 A63 1.91461 -0.00002 0.00000 -0.00501 -0.00501 1.90959 A64 1.86725 -0.00005 0.00000 -0.00138 -0.00142 1.86583 A65 1.52075 0.00002 0.00000 -0.00526 -0.00527 1.51548 A66 2.06422 -0.00005 0.00000 -0.00123 -0.00121 2.06301 A67 2.10138 0.00008 0.00000 0.00120 0.00117 2.10255 A68 2.06438 -0.00004 0.00000 -0.00141 -0.00142 2.06296 A69 0.84988 0.00001 0.00000 0.00128 0.00129 0.85117 A70 0.85819 -0.00005 0.00000 0.00074 0.00075 0.85894 A71 2.28607 -0.00002 0.00000 0.00059 0.00057 2.28665 A72 0.75974 -0.00002 0.00000 0.00046 0.00046 0.76020 A73 2.22140 0.00003 0.00000 0.00052 0.00048 2.22189 A74 1.52427 -0.00003 0.00000 -0.00402 -0.00402 1.52025 A75 1.43128 -0.00001 0.00000 0.00390 0.00392 1.43520 A76 1.48886 0.00003 0.00000 0.00264 0.00265 1.49151 A77 2.13896 -0.00007 0.00000 0.00179 0.00177 2.14073 A78 2.07640 0.00004 0.00000 0.00048 0.00048 2.07687 A79 2.07597 -0.00008 0.00000 -0.00067 -0.00066 2.07530 A80 1.98633 0.00005 0.00000 0.00005 0.00005 1.98638 D1 -2.31022 -0.00010 0.00000 -0.00167 -0.00162 -2.31185 D2 1.38424 -0.00006 0.00000 0.00193 0.00197 1.38620 D3 -0.54171 -0.00010 0.00000 -0.01384 -0.01380 -0.55551 D4 -0.86017 -0.00008 0.00000 0.00144 0.00157 -0.85860 D5 2.87992 -0.00002 0.00000 -0.00550 -0.00550 2.87443 D6 -0.61003 -0.00007 0.00000 -0.01184 -0.01186 -0.62188 D7 -1.37690 -0.00006 0.00000 -0.00907 -0.00909 -1.38599 D8 -1.37184 -0.00004 0.00000 -0.01334 -0.01336 -1.38520 D9 -1.72412 -0.00006 0.00000 -0.01592 -0.01593 -1.74005 D10 0.32069 0.00000 0.00000 -0.00207 -0.00207 0.31861 D11 3.11392 -0.00005 0.00000 -0.00841 -0.00843 3.10549 D12 2.34705 -0.00004 0.00000 -0.00564 -0.00567 2.34138 D13 2.35211 -0.00003 0.00000 -0.00992 -0.00994 2.34217 D14 1.99983 -0.00004 0.00000 -0.01250 -0.01251 1.98732 D15 -1.59694 0.00004 0.00000 -0.01062 -0.01062 -1.60756 D16 1.19629 -0.00001 0.00000 -0.01695 -0.01698 1.17931 D17 0.42942 0.00000 0.00000 -0.01418 -0.01421 0.41521 D18 0.43448 0.00001 0.00000 -0.01846 -0.01849 0.41600 D19 0.08220 0.00000 0.00000 -0.02104 -0.02105 0.06115 D20 -0.63864 -0.00009 0.00000 -0.00029 -0.00029 -0.63893 D21 -1.18563 -0.00005 0.00000 0.00089 0.00089 -1.18474 D22 -1.64651 0.00001 0.00000 0.00052 0.00052 -1.64599 D23 3.08273 0.00001 0.00000 0.01071 0.01071 3.09343 D24 -1.13228 -0.00003 0.00000 0.01084 0.01083 -1.12146 D25 -3.10270 0.00005 0.00000 0.00106 0.00107 -3.10163 D26 0.62458 0.00003 0.00000 0.00086 0.00087 0.62544 D27 -1.16516 0.00003 0.00000 -0.00797 -0.00796 -1.17312 D28 -0.30974 0.00001 0.00000 -0.00499 -0.00498 -0.31472 D29 -2.86565 -0.00001 0.00000 -0.00519 -0.00519 -2.87083 D30 1.62780 -0.00001 0.00000 -0.01402 -0.01401 1.61379 D31 -2.33309 0.00003 0.00000 -0.00440 -0.00439 -2.33748 D32 1.39419 0.00001 0.00000 -0.00460 -0.00459 1.38959 D33 -0.39555 0.00001 0.00000 -0.01343 -0.01342 -0.40897 D34 -1.97373 0.00002 0.00000 -0.00742 -0.00742 -1.98114 D35 1.75355 0.00000 0.00000 -0.00762 -0.00762 1.74593 D36 -0.03618 0.00000 0.00000 -0.01645 -0.01645 -0.05263 D37 2.46886 -0.00006 0.00000 -0.00426 -0.00426 2.46460 D38 1.44073 0.00000 0.00000 -0.00424 -0.00421 1.43652 D39 1.96158 0.00010 0.00000 0.01828 0.01827 1.97985 D40 -1.66695 -0.00009 0.00000 -0.00763 -0.00764 -1.67460 D41 -2.69508 -0.00002 0.00000 -0.00760 -0.00759 -2.70267 D42 -2.17423 0.00008 0.00000 0.01492 0.01489 -2.15935 D43 -2.05283 -0.00007 0.00000 -0.01498 -0.01498 -2.06781 D44 -3.08096 0.00000 0.00000 -0.01495 -0.01493 -3.09589 D45 -2.56011 0.00010 0.00000 0.00756 0.00755 -2.55256 D46 -2.51087 -0.00007 0.00000 -0.01540 -0.01539 -2.52626 D47 2.74419 0.00000 0.00000 -0.01537 -0.01534 2.72884 D48 -3.01815 0.00010 0.00000 0.00715 0.00714 -3.01101 D49 -0.88847 0.00001 0.00000 -0.01158 -0.01158 -0.90005 D50 0.50124 -0.00010 0.00000 -0.00213 -0.00214 0.49909 D51 1.94014 0.00002 0.00000 0.00229 0.00227 1.94241 D52 1.20663 0.00001 0.00000 0.01174 0.01173 1.21835 D53 2.42100 -0.00007 0.00000 -0.00099 -0.00100 2.42000 D54 -2.42328 0.00005 0.00000 0.00343 0.00342 -2.41986 D55 3.12639 0.00004 0.00000 0.01289 0.01287 3.13926 D56 1.71612 -0.00019 0.00000 -0.01557 -0.01556 1.70056 D57 -3.12816 -0.00007 0.00000 -0.01115 -0.01115 -3.13930 D58 2.42152 -0.00008 0.00000 -0.00170 -0.00169 2.41982 D59 -3.12727 -0.00012 0.00000 -0.01186 -0.01186 -3.13912 D60 -1.68836 -0.00001 0.00000 -0.00744 -0.00744 -1.69580 D61 -2.42188 -0.00001 0.00000 0.00201 0.00202 -2.41986 D62 2.70454 0.00002 0.00000 0.00051 0.00050 2.70504 D63 1.67624 0.00003 0.00000 0.00085 0.00085 1.67709 D64 2.14101 0.00003 0.00000 0.01169 0.01168 2.15269 D65 -1.43234 0.00002 0.00000 -0.00196 -0.00197 -1.43431 D66 -2.46064 0.00003 0.00000 -0.00162 -0.00162 -2.46226 D67 -1.99586 0.00003 0.00000 0.00921 0.00921 -1.98665 D68 3.11080 0.00003 0.00000 -0.00952 -0.00951 3.10129 D69 2.08250 0.00004 0.00000 -0.00918 -0.00916 2.07334 D70 2.54727 0.00004 0.00000 0.00165 0.00167 2.54894 D71 -2.71123 0.00000 0.00000 -0.01138 -0.01138 -2.72260 D72 2.54366 0.00001 0.00000 -0.01104 -0.01103 2.53263 D73 3.00843 0.00001 0.00000 -0.00020 -0.00019 3.00823 D74 3.01130 -0.00004 0.00000 -0.00259 -0.00258 3.00872 D75 2.14272 0.00009 0.00000 0.01043 0.01041 2.15313 D76 -1.99448 0.00003 0.00000 0.00802 0.00802 -1.98646 D77 -2.70945 -0.00004 0.00000 -0.01280 -0.01280 -2.72224 D78 2.70516 0.00009 0.00000 0.00021 0.00020 2.70535 D79 -1.43204 0.00003 0.00000 -0.00219 -0.00220 -1.43424 D80 2.54570 -0.00009 0.00000 -0.01276 -0.01275 2.53296 D81 1.67712 0.00004 0.00000 0.00025 0.00025 1.67737 D82 -2.46008 -0.00002 0.00000 -0.00215 -0.00215 -2.46222 D83 -2.01877 -0.00004 0.00000 -0.00835 -0.00835 -2.02712 D84 -0.91174 -0.00001 0.00000 0.00695 0.00694 -0.90480 D85 0.44361 0.00002 0.00000 -0.00989 -0.00990 0.43371 D86 0.09076 0.00003 0.00000 -0.01195 -0.01194 0.07882 D87 -1.58510 0.00006 0.00000 -0.00444 -0.00443 -1.58953 D88 1.20609 0.00000 0.00000 -0.00933 -0.00934 1.19675 D89 0.43489 -0.00005 0.00000 -0.01892 -0.01896 0.41593 D90 0.08205 -0.00004 0.00000 -0.02098 -0.02101 0.06104 D91 -1.59382 -0.00002 0.00000 -0.01347 -0.01349 -1.60731 D92 1.19737 -0.00008 0.00000 -0.01836 -0.01840 1.17897 D93 -1.37449 -0.00004 0.00000 -0.01181 -0.01183 -1.38632 D94 -1.72733 -0.00003 0.00000 -0.01388 -0.01388 -1.74121 D95 2.87999 -0.00001 0.00000 -0.00636 -0.00636 2.87363 D96 -0.61201 -0.00006 0.00000 -0.01125 -0.01127 -0.62328 D97 2.35025 -0.00001 0.00000 -0.00822 -0.00826 2.34200 D98 1.99741 0.00000 0.00000 -0.01029 -0.01030 1.98711 D99 0.32154 0.00002 0.00000 -0.00277 -0.00278 0.31876 D100 3.11274 -0.00004 0.00000 -0.00766 -0.00769 3.10504 D101 -0.03684 -0.00002 0.00000 -0.01579 -0.01580 -0.05264 D102 -1.97008 -0.00004 0.00000 -0.01057 -0.01056 -1.98064 D103 1.75704 -0.00008 0.00000 -0.01032 -0.01033 1.74671 D104 -1.16758 0.00008 0.00000 -0.00530 -0.00531 -1.17289 D105 -3.10082 0.00006 0.00000 -0.00008 -0.00006 -3.10088 D106 0.62629 0.00002 0.00000 0.00017 0.00017 0.62647 D107 1.62358 0.00002 0.00000 -0.01016 -0.01018 1.61340 D108 -0.30966 0.00000 0.00000 -0.00494 -0.00493 -0.31459 D109 -2.86573 -0.00004 0.00000 -0.00469 -0.00470 -2.87043 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.027145 0.001800 NO RMS Displacement 0.005310 0.001200 NO Predicted change in Energy=-2.130171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418101 1.355805 1.358498 2 1 0 0.172097 0.323370 1.525634 3 1 0 0.534895 1.926267 2.263169 4 6 0 -0.072238 1.986454 0.221515 5 1 0 -0.039319 3.061084 0.181933 6 6 0 -0.194572 1.288947 -0.973846 7 1 0 -0.541816 1.810058 -1.848812 8 1 0 -0.479512 0.253570 -0.944168 9 6 0 2.351348 1.049270 0.860616 10 1 0 2.633380 2.085215 0.827778 11 1 0 2.701363 0.531817 1.736669 12 6 0 2.230585 0.349073 -0.333732 13 1 0 2.198060 -0.725483 -0.292068 14 6 0 1.740543 0.977128 -1.472154 15 1 0 1.621272 0.402850 -2.374252 16 1 0 1.988679 2.007983 -1.643955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 H 1.075870 1.801349 0.000000 4 C 1.389562 2.127504 2.130865 0.000000 5 H 2.121678 3.057010 2.439073 1.075863 0.000000 6 C 2.412398 2.704475 3.378840 1.389377 2.121414 7 H 3.378553 3.755901 4.252199 2.130228 2.437518 8 H 2.706087 2.555267 3.756854 2.127810 3.056797 9 C 2.019726 2.391300 2.456783 2.675917 3.197390 10 H 2.391895 3.106286 2.547400 2.774469 2.917663 11 H 2.456675 2.546600 2.629691 3.479155 4.040512 12 C 2.676238 2.774036 3.479483 2.879637 3.573987 13 H 3.197559 2.916961 4.040685 3.573880 4.423645 14 C 3.147196 3.445889 4.038204 2.678325 3.201061 15 H 4.035984 4.161194 5.000669 3.480486 4.044484 16 H 3.450620 4.022958 4.169627 2.779896 2.925008 6 7 8 9 10 6 C 0.000000 7 H 1.075965 0.000000 8 H 1.074280 1.801365 0.000000 9 C 3.147126 4.036112 3.450240 0.000000 10 H 3.446331 4.161936 4.023035 1.074152 0.000000 11 H 4.038140 5.000778 4.169206 1.075981 1.801041 12 C 2.678525 3.480826 2.779637 1.389722 2.127332 13 H 3.201162 4.044668 2.924581 2.121774 3.056727 14 C 2.022427 2.458619 2.393940 2.412489 2.704571 15 H 2.458373 2.633491 2.545726 3.378645 3.756023 16 H 2.394294 2.546478 3.107996 2.706204 2.555596 11 12 13 14 15 11 H 0.000000 12 C 2.131100 0.000000 13 H 2.439240 1.075855 0.000000 14 C 3.379056 1.389460 2.121511 0.000000 15 H 4.252399 2.130229 2.437480 1.076011 0.000000 16 H 3.757074 2.127719 3.056678 1.074128 1.801325 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 0.976632 1.205903 -0.257912 2 1 0 0.820539 1.275395 -1.318657 3 1 0 1.300862 2.126619 0.194474 4 6 0 1.412600 0.000334 0.278201 5 1 0 1.803391 0.001316 1.280580 6 6 0 0.978179 -1.206494 -0.255849 7 1 0 1.301185 -2.125575 0.200942 8 1 0 0.825090 -1.279868 -1.316631 9 6 0 -0.976115 1.206220 0.257910 10 1 0 -0.820912 1.275816 1.318510 11 1 0 -1.299885 2.127160 -0.194616 12 6 0 -1.412784 0.000692 -0.278139 13 1 0 -1.803433 0.001825 -1.280564 14 6 0 -0.978434 -1.206267 0.255893 15 1 0 -1.301412 -2.125234 -0.201256 16 1 0 -0.825902 -1.279774 1.316591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896791 4.0320294 2.4711004 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 231.7283065740 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) = -231.619321124 A.U. after 11 cycles Convg = 0.4154D-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 0.000262564 -0.000273908 -0.000150465 2 1 -0.000120350 0.000160661 0.000016756 3 1 0.000024999 0.000117296 0.000018763 4 6 -0.000028209 -0.000296073 -0.000279890 5 1 -0.000048911 -0.000021514 0.000033893 6 6 -0.000065704 0.000280074 0.000283830 7 1 0.000019464 0.000023639 -0.000019603 8 1 0.000111943 0.000025642 0.000054355 9 6 -0.000218724 -0.000013822 -0.000049493 10 1 0.000094490 0.000062040 -0.000034176 11 1 -0.000032415 -0.000103401 -0.000039035 12 6 -0.000203386 0.000364591 -0.000173818 13 1 0.000047310 0.000017623 -0.000001296 14 6 0.000242683 -0.000447871 0.000245452 15 1 -0.000000696 0.000005259 0.000007232 16 1 -0.000085058 0.000099763 0.000087494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447871 RMS 0.000158305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236859 RMS 0.000036525 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02526 0.00183 0.00587 0.00765 0.00835 Eigenvalues --- 0.00901 0.00979 0.01000 0.01085 0.01200 Eigenvalues --- 0.01258 0.01311 0.01408 0.01473 0.01589 Eigenvalues --- 0.01641 0.01810 0.01880 0.01995 0.02339 Eigenvalues --- 0.03149 0.03666 0.04156 0.04541 0.05803 Eigenvalues --- 0.06096 0.06298 0.08170 0.19634 0.22294 Eigenvalues --- 0.23780 0.26030 0.26422 0.28338 0.29400 Eigenvalues --- 0.29936 0.31142 0.32354 0.33394 0.34002 Eigenvalues --- 0.39052 0.39104 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30597 -0.29743 -0.23310 0.21420 0.18786 R6 R15 D103 D8 A77 1 -0.18304 0.12503 -0.12455 -0.12334 -0.12196 RFO step: Lambda0=1.542124758D-06 Lambda=-4.03177080D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150370 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00010 0.00000 -0.00023 -0.00023 2.03013 R2 2.03310 0.00006 0.00000 0.00026 0.00027 2.03337 R3 2.62589 -0.00002 0.00000 -0.00076 -0.00075 2.62514 R4 3.81673 -0.00004 0.00000 0.00182 0.00182 3.81855 R5 4.52003 0.00002 0.00000 0.00044 0.00044 4.52046 R6 4.64244 -0.00002 0.00000 0.00047 0.00047 4.64291 R7 4.51890 -0.00003 0.00000 0.00281 0.00281 4.52171 R8 5.24217 -0.00003 0.00000 0.00584 0.00584 5.24801 R9 4.64265 0.00001 0.00000 0.00090 0.00090 4.64355 R10 2.03309 -0.00002 0.00000 0.00000 0.00000 2.03309 R11 2.62554 -0.00022 0.00000 -0.00007 -0.00007 2.62547 R12 5.05675 -0.00004 0.00000 0.00186 0.00186 5.05861 R13 5.24299 0.00001 0.00000 0.00443 0.00443 5.24741 R14 5.44173 -0.00006 0.00000 -0.00137 -0.00137 5.44036 R15 5.06130 -0.00006 0.00000 -0.00325 -0.00326 5.05805 R16 5.25324 -0.00008 0.00000 -0.00594 -0.00594 5.24730 R17 2.03328 -0.00002 0.00000 0.00005 0.00006 2.03333 R18 2.03010 -0.00002 0.00000 0.00001 0.00001 2.03011 R19 5.06168 -0.00007 0.00000 -0.00374 -0.00374 5.05794 R20 3.82183 0.00007 0.00000 -0.00383 -0.00383 3.81800 R21 4.64565 0.00005 0.00000 -0.00300 -0.00300 4.64265 R22 4.52456 -0.00001 0.00000 -0.00313 -0.00313 4.52143 R23 4.64612 0.00006 0.00000 -0.00295 -0.00295 4.64316 R24 5.25275 -0.00009 0.00000 -0.00538 -0.00538 5.24737 R25 4.52389 -0.00002 0.00000 -0.00207 -0.00207 4.52182 R26 2.02985 0.00003 0.00000 0.00012 0.00012 2.02997 R27 2.03331 0.00002 0.00000 -0.00001 -0.00001 2.03330 R28 2.62619 -0.00011 0.00000 -0.00120 -0.00120 2.62500 R29 2.03307 -0.00002 0.00000 0.00002 0.00002 2.03310 R30 2.62570 -0.00024 0.00000 -0.00012 -0.00012 2.62558 R31 2.03337 -0.00004 0.00000 -0.00001 -0.00001 2.03336 R32 2.02981 0.00006 0.00000 0.00026 0.00026 2.03007 A1 1.98621 0.00002 0.00000 0.00069 0.00069 1.98690 A2 2.07442 0.00000 0.00000 -0.00042 -0.00042 2.07400 A3 2.14077 0.00004 0.00000 0.00052 0.00051 2.14128 A4 1.43695 0.00002 0.00000 -0.00089 -0.00089 1.43606 A5 2.07795 -0.00004 0.00000 -0.00060 -0.00060 2.07735 A6 1.49506 -0.00001 0.00000 -0.00225 -0.00224 1.49282 A7 1.51828 0.00002 0.00000 0.00138 0.00138 1.51966 A8 2.22200 0.00001 0.00000 0.00035 0.00034 2.22234 A9 0.76071 0.00001 0.00000 0.00016 0.00016 0.76088 A10 1.28380 -0.00003 0.00000 -0.00209 -0.00209 1.28171 A11 2.06307 0.00001 0.00000 0.00002 0.00002 2.06309 A12 2.10273 -0.00002 0.00000 0.00024 0.00024 2.10297 A13 1.17832 -0.00001 0.00000 0.00093 0.00093 1.17925 A14 1.67855 -0.00005 0.00000 0.00109 0.00108 1.67964 A15 1.86606 -0.00003 0.00000 0.00044 0.00043 1.86649 A16 2.06291 0.00001 0.00000 -0.00021 -0.00021 2.06271 A17 1.90806 0.00000 0.00000 0.00160 0.00160 1.90966 A18 1.51341 0.00000 0.00000 0.00182 0.00182 1.51523 A19 2.13695 -0.00001 0.00000 0.00043 0.00043 2.13738 A20 1.90969 0.00002 0.00000 -0.00063 -0.00063 1.90906 A21 1.51566 0.00000 0.00000 -0.00105 -0.00105 1.51462 A22 1.68042 -0.00001 0.00000 -0.00114 -0.00114 1.67928 A23 1.86684 -0.00001 0.00000 -0.00039 -0.00039 1.86644 A24 0.93482 -0.00005 0.00000 0.00007 0.00007 0.93489 A25 1.03739 -0.00003 0.00000 0.00020 0.00020 1.03758 A26 0.77063 -0.00001 0.00000 -0.00026 -0.00026 0.77037 A27 1.03742 -0.00004 0.00000 0.00018 0.00018 1.03761 A28 0.95623 -0.00004 0.00000 0.00024 0.00024 0.95647 A29 0.77008 -0.00002 0.00000 0.00038 0.00038 0.77047 A30 2.07706 0.00001 0.00000 0.00001 0.00001 2.07707 A31 2.07537 0.00000 0.00000 -0.00100 -0.00100 2.07437 A32 2.22184 0.00000 0.00000 0.00039 0.00039 2.22222 A33 1.98629 0.00000 0.00000 0.00037 0.00037 1.98667 A34 2.28694 -0.00004 0.00000 0.00079 0.00078 2.28773 A35 1.52049 0.00001 0.00000 -0.00097 -0.00096 1.51953 A36 1.49196 -0.00001 0.00000 0.00126 0.00126 1.49321 A37 1.43464 -0.00002 0.00000 0.00189 0.00189 1.43653 A38 2.14008 -0.00002 0.00000 0.00148 0.00147 2.14155 A39 0.85116 -0.00005 0.00000 0.00070 0.00070 0.85186 A40 0.85881 -0.00002 0.00000 0.00052 0.00052 0.85933 A41 0.76017 0.00000 0.00000 0.00065 0.00066 0.76083 A42 1.77741 0.00001 0.00000 0.00020 0.00020 1.77761 A43 0.76092 0.00000 0.00000 -0.00012 -0.00012 0.76080 A44 0.85971 -0.00002 0.00000 -0.00074 -0.00074 0.85898 A45 2.14188 -0.00001 0.00000 -0.00141 -0.00141 2.14047 A46 1.49476 0.00000 0.00000 -0.00206 -0.00206 1.49271 A47 0.85222 0.00000 0.00000 -0.00054 -0.00054 0.85168 A48 1.43771 0.00000 0.00000 -0.00239 -0.00239 1.43532 A49 1.51814 0.00001 0.00000 0.00122 0.00123 1.51937 A50 2.22212 0.00002 0.00000 0.00015 0.00014 2.22226 A51 2.28830 0.00000 0.00000 -0.00125 -0.00125 2.28705 A52 1.98590 0.00000 0.00000 0.00085 0.00085 1.98675 A53 2.07426 0.00000 0.00000 0.00051 0.00052 2.07477 A54 2.07795 -0.00002 0.00000 -0.00065 -0.00065 2.07730 A55 0.77075 -0.00001 0.00000 -0.00055 -0.00055 0.77020 A56 1.03744 -0.00004 0.00000 -0.00022 -0.00022 1.03722 A57 0.95622 -0.00004 0.00000 -0.00034 -0.00034 0.95589 A58 1.51312 0.00000 0.00000 0.00211 0.00211 1.51523 A59 1.86675 0.00000 0.00000 -0.00062 -0.00062 1.86613 A60 0.77015 -0.00003 0.00000 0.00023 0.00023 0.77039 A61 2.13682 -0.00001 0.00000 0.00067 0.00067 2.13749 A62 1.67827 -0.00003 0.00000 0.00139 0.00139 1.67966 A63 1.90959 0.00001 0.00000 -0.00044 -0.00044 1.90915 A64 1.86583 -0.00003 0.00000 0.00050 0.00050 1.86633 A65 1.51548 0.00001 0.00000 -0.00077 -0.00077 1.51471 A66 2.06301 -0.00001 0.00000 -0.00011 -0.00011 2.06289 A67 2.10255 0.00002 0.00000 0.00063 0.00063 2.10319 A68 2.06296 -0.00001 0.00000 -0.00026 -0.00026 2.06270 A69 0.85117 -0.00004 0.00000 0.00059 0.00059 0.85176 A70 0.85894 -0.00004 0.00000 0.00026 0.00026 0.85920 A71 2.28665 -0.00004 0.00000 0.00071 0.00071 2.28735 A72 0.76020 -0.00001 0.00000 0.00055 0.00056 0.76076 A73 2.22189 0.00000 0.00000 0.00016 0.00016 2.22204 A74 1.52025 0.00001 0.00000 -0.00098 -0.00097 1.51927 A75 1.43520 -0.00005 0.00000 0.00112 0.00112 1.43632 A76 1.49151 0.00001 0.00000 0.00148 0.00148 1.49300 A77 2.14073 -0.00006 0.00000 0.00056 0.00056 2.14129 A78 2.07687 0.00001 0.00000 0.00030 0.00030 2.07717 A79 2.07530 0.00002 0.00000 -0.00067 -0.00067 2.07464 A80 1.98638 -0.00001 0.00000 0.00027 0.00027 1.98665 D1 -2.31185 -0.00001 0.00000 -0.00022 -0.00022 -2.31206 D2 1.38620 0.00004 0.00000 0.00053 0.00053 1.38674 D3 -0.55551 0.00000 0.00000 -0.00237 -0.00237 -0.55788 D4 -0.85860 0.00002 0.00000 0.00077 0.00078 -0.85782 D5 2.87443 -0.00004 0.00000 -0.00334 -0.00334 2.87109 D6 -0.62188 -0.00005 0.00000 -0.00320 -0.00320 -0.62509 D7 -1.38599 -0.00006 0.00000 -0.00248 -0.00248 -1.38846 D8 -1.38520 -0.00005 0.00000 -0.00338 -0.00339 -1.38858 D9 -1.74005 -0.00006 0.00000 -0.00433 -0.00433 -1.74438 D10 0.31861 0.00000 0.00000 -0.00296 -0.00296 0.31565 D11 3.10549 -0.00001 0.00000 -0.00283 -0.00283 3.10266 D12 2.34138 -0.00002 0.00000 -0.00210 -0.00210 2.33928 D13 2.34217 -0.00001 0.00000 -0.00301 -0.00301 2.33916 D14 1.98732 -0.00002 0.00000 -0.00395 -0.00395 1.98337 D15 -1.60756 0.00000 0.00000 -0.00477 -0.00477 -1.61234 D16 1.17931 -0.00001 0.00000 -0.00463 -0.00464 1.17468 D17 0.41521 -0.00002 0.00000 -0.00391 -0.00391 0.41130 D18 0.41600 -0.00001 0.00000 -0.00482 -0.00482 0.41118 D19 0.06115 -0.00002 0.00000 -0.00576 -0.00576 0.05539 D20 -0.63893 -0.00002 0.00000 -0.00064 -0.00064 -0.63958 D21 -1.18474 0.00001 0.00000 -0.00082 -0.00081 -1.18556 D22 -1.64599 0.00000 0.00000 -0.00134 -0.00134 -1.64733 D23 3.09343 -0.00001 0.00000 0.00108 0.00108 3.09451 D24 -1.12146 -0.00002 0.00000 0.00141 0.00141 -1.12005 D25 -3.10163 0.00002 0.00000 -0.00151 -0.00151 -3.10314 D26 0.62544 0.00000 0.00000 -0.00050 -0.00050 0.62494 D27 -1.17312 0.00004 0.00000 -0.00264 -0.00264 -1.17576 D28 -0.31472 0.00001 0.00000 -0.00133 -0.00133 -0.31605 D29 -2.87083 0.00000 0.00000 -0.00032 -0.00032 -2.87115 D30 1.61379 0.00003 0.00000 -0.00245 -0.00246 1.61133 D31 -2.33748 0.00002 0.00000 -0.00243 -0.00243 -2.33991 D32 1.38959 0.00000 0.00000 -0.00142 -0.00142 1.38817 D33 -0.40897 0.00004 0.00000 -0.00355 -0.00356 -0.41253 D34 -1.98114 0.00002 0.00000 -0.00320 -0.00320 -1.98434 D35 1.74593 0.00001 0.00000 -0.00219 -0.00219 1.74374 D36 -0.05263 0.00004 0.00000 -0.00433 -0.00433 -0.05696 D37 2.46460 -0.00001 0.00000 -0.00139 -0.00139 2.46320 D38 1.43652 -0.00002 0.00000 -0.00185 -0.00185 1.43467 D39 1.97985 0.00003 0.00000 0.00453 0.00453 1.98438 D40 -1.67460 -0.00001 0.00000 -0.00161 -0.00161 -1.67621 D41 -2.70267 -0.00002 0.00000 -0.00207 -0.00207 -2.70474 D42 -2.15935 0.00003 0.00000 0.00432 0.00431 -2.15503 D43 -2.06781 0.00000 0.00000 -0.00328 -0.00328 -2.07109 D44 -3.09589 -0.00001 0.00000 -0.00374 -0.00374 -3.09963 D45 -2.55256 0.00004 0.00000 0.00265 0.00264 -2.54992 D46 -2.52626 -0.00003 0.00000 -0.00377 -0.00377 -2.53003 D47 2.72884 -0.00004 0.00000 -0.00423 -0.00423 2.72462 D48 -3.01101 0.00001 0.00000 0.00215 0.00215 -3.00886 D49 -0.90005 0.00001 0.00000 -0.00313 -0.00313 -0.90318 D50 0.49909 -0.00001 0.00000 0.00002 0.00002 0.49911 D51 1.94241 -0.00004 0.00000 -0.00026 -0.00026 1.94215 D52 1.21835 -0.00001 0.00000 0.00275 0.00275 1.22110 D53 2.42000 0.00000 0.00000 0.00045 0.00045 2.42045 D54 -2.41986 -0.00003 0.00000 0.00016 0.00016 -2.41970 D55 3.13926 0.00000 0.00000 0.00317 0.00317 -3.14075 D56 1.70056 0.00001 0.00000 -0.00271 -0.00271 1.69785 D57 -3.13930 -0.00002 0.00000 -0.00299 -0.00299 3.14089 D58 2.41982 0.00001 0.00000 0.00002 0.00002 2.41984 D59 -3.13912 -0.00003 0.00000 -0.00241 -0.00241 -3.14153 D60 -1.69580 -0.00006 0.00000 -0.00269 -0.00269 -1.69849 D61 -2.41986 -0.00002 0.00000 0.00032 0.00032 -2.41954 D62 2.70504 0.00002 0.00000 -0.00057 -0.00057 2.70447 D63 1.67709 -0.00001 0.00000 -0.00094 -0.00094 1.67615 D64 2.15269 0.00002 0.00000 0.00309 0.00309 2.15578 D65 -1.43431 0.00001 0.00000 -0.00024 -0.00024 -1.43455 D66 -2.46226 -0.00002 0.00000 -0.00061 -0.00061 -2.46287 D67 -1.98665 0.00001 0.00000 0.00342 0.00342 -1.98323 D68 3.10129 0.00003 0.00000 -0.00272 -0.00272 3.09857 D69 2.07334 0.00000 0.00000 -0.00309 -0.00309 2.07025 D70 2.54894 0.00003 0.00000 0.00094 0.00094 2.54988 D71 -2.72260 0.00005 0.00000 -0.00313 -0.00313 -2.72573 D72 2.53263 0.00002 0.00000 -0.00350 -0.00350 2.52913 D73 3.00823 0.00005 0.00000 0.00053 0.00053 3.00877 D74 3.00872 0.00004 0.00000 0.00046 0.00046 3.00918 D75 2.15313 0.00004 0.00000 0.00296 0.00296 2.15610 D76 -1.98646 0.00002 0.00000 0.00336 0.00336 -1.98310 D77 -2.72224 0.00004 0.00000 -0.00305 -0.00305 -2.72530 D78 2.70535 0.00004 0.00000 -0.00055 -0.00055 2.70481 D79 -1.43424 0.00002 0.00000 -0.00015 -0.00015 -1.43439 D80 2.53296 0.00001 0.00000 -0.00338 -0.00338 2.52958 D81 1.67737 0.00001 0.00000 -0.00088 -0.00087 1.67650 D82 -2.46222 -0.00001 0.00000 -0.00048 -0.00048 -2.46270 D83 -2.02712 0.00001 0.00000 -0.00288 -0.00288 -2.02999 D84 -0.90480 -0.00003 0.00000 0.00281 0.00281 -0.90199 D85 0.43371 0.00000 0.00000 -0.00240 -0.00240 0.43131 D86 0.07882 -0.00001 0.00000 -0.00341 -0.00341 0.07541 D87 -1.58953 0.00001 0.00000 -0.00273 -0.00273 -1.59226 D88 1.19675 0.00001 0.00000 -0.00197 -0.00198 1.19478 D89 0.41593 -0.00002 0.00000 -0.00475 -0.00475 0.41118 D90 0.06104 -0.00003 0.00000 -0.00575 -0.00575 0.05529 D91 -1.60731 -0.00001 0.00000 -0.00508 -0.00508 -1.61239 D92 1.17897 -0.00002 0.00000 -0.00432 -0.00432 1.17465 D93 -1.38632 -0.00003 0.00000 -0.00183 -0.00183 -1.38815 D94 -1.74121 -0.00004 0.00000 -0.00283 -0.00283 -1.74404 D95 2.87363 -0.00002 0.00000 -0.00216 -0.00216 2.87147 D96 -0.62328 -0.00002 0.00000 -0.00140 -0.00140 -0.62468 D97 2.34200 -0.00001 0.00000 -0.00341 -0.00341 2.33859 D98 1.98711 -0.00001 0.00000 -0.00441 -0.00441 1.98270 D99 0.31876 0.00000 0.00000 -0.00374 -0.00374 0.31502 D100 3.10504 0.00000 0.00000 -0.00298 -0.00298 3.10206 D101 -0.05264 0.00004 0.00000 -0.00399 -0.00399 -0.05663 D102 -1.98064 0.00001 0.00000 -0.00294 -0.00294 -1.98358 D103 1.74671 -0.00001 0.00000 -0.00284 -0.00284 1.74387 D104 -1.17289 0.00004 0.00000 -0.00272 -0.00271 -1.17560 D105 -3.10088 0.00001 0.00000 -0.00166 -0.00166 -3.10255 D106 0.62647 -0.00001 0.00000 -0.00157 -0.00156 0.62490 D107 1.61340 0.00004 0.00000 -0.00193 -0.00193 1.61147 D108 -0.31459 0.00001 0.00000 -0.00087 -0.00087 -0.31547 D109 -2.87043 -0.00001 0.00000 -0.00078 -0.00078 -2.87121 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.008254 0.001800 NO RMS Displacement 0.001504 0.001200 NO Predicted change in Energy=-1.244919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418081 1.357375 1.358465 2 1 0 0.170239 0.325881 1.527893 3 1 0 0.536318 1.930275 2.261575 4 6 0 -0.072241 1.986023 0.220854 5 1 0 -0.040369 3.060638 0.180001 6 6 0 -0.193638 1.287242 -0.973812 7 1 0 -0.542383 1.806862 -1.849104 8 1 0 -0.477345 0.251579 -0.942089 9 6 0 2.351793 1.047569 0.860502 10 1 0 2.635246 2.083255 0.829740 11 1 0 2.699586 0.527449 1.735856 12 6 0 2.230344 0.349554 -0.334318 13 1 0 2.198384 -0.725092 -0.294233 14 6 0 1.739931 0.978671 -1.471918 15 1 0 1.621689 0.405885 -2.375095 16 1 0 1.987230 2.010243 -1.641493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074296 0.000000 3 H 1.076012 1.801772 0.000000 4 C 1.389163 2.126787 2.130257 0.000000 5 H 2.121334 3.056152 2.437876 1.075863 0.000000 6 C 2.412185 2.704654 3.378470 1.389338 2.121252 7 H 3.378317 3.755695 4.251647 2.130224 2.437465 8 H 2.705018 2.554544 3.756194 2.127168 3.056280 9 C 2.020690 2.392785 2.457260 2.676899 3.199683 10 H 2.392127 3.106773 2.545398 2.776811 2.921704 11 H 2.456922 2.545874 2.631355 3.479324 4.042906 12 C 2.676848 2.777125 3.479520 2.878914 3.573603 13 H 3.199618 2.921996 4.042968 3.573681 4.423648 14 C 3.146708 3.448034 4.036484 2.676603 3.198889 15 H 4.036518 4.164904 5.000050 3.479251 4.042112 16 H 3.447928 4.022877 4.164790 2.776750 2.921015 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074288 1.801614 0.000000 9 C 3.146645 4.036675 3.447747 0.000000 10 H 3.448046 4.165323 4.022765 1.074215 0.000000 11 H 4.036129 4.999920 4.164179 1.075978 1.801588 12 C 2.676546 3.479416 2.776790 1.389089 2.127133 13 H 3.198919 4.042303 2.921152 2.121149 3.056301 14 C 2.020399 2.457056 2.392843 2.412324 2.705425 15 H 2.456786 2.631086 2.546225 3.378446 3.756572 16 H 2.392637 2.546253 3.107442 2.705481 2.555826 11 12 13 14 15 11 H 0.000000 12 C 2.130131 0.000000 13 H 2.437483 1.075868 0.000000 14 C 3.378514 1.389398 2.121304 0.000000 15 H 4.251654 2.130353 2.437555 1.076008 0.000000 16 H 3.756676 2.127369 3.056428 1.074268 1.801598 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 0.977358 1.206015 -0.256481 2 1 0 0.823802 1.277275 -1.317356 3 1 0 1.300920 2.125664 0.198882 4 6 0 1.412366 -0.000208 0.277904 5 1 0 1.803781 -0.000711 1.280039 6 6 0 0.976768 -1.206170 -0.257046 7 1 0 1.300436 -2.125983 0.197867 8 1 0 0.822942 -1.277270 -1.317883 9 6 0 -0.977136 1.206280 0.256493 10 1 0 -0.822861 1.278245 1.317134 11 1 0 -1.300142 2.125898 -0.199245 12 6 0 -1.412415 0.000177 -0.277753 13 1 0 -1.803935 -0.000085 -1.279853 14 6 0 -0.977137 -1.206045 0.257026 15 1 0 -1.300664 -2.125756 -0.198227 16 1 0 -0.823100 -1.277581 1.317784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908571 4.0337339 2.4718260 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 231.7623367550 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) = -231.619322296 A.U. after 9 cycles Convg = 0.9729D-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 -0.000141446 -0.000030647 -0.000010117 2 1 0.000078781 0.000027979 0.000056079 3 1 -0.000005542 -0.000021355 -0.000018509 4 6 0.000003179 0.000077280 -0.000017160 5 1 0.000002867 -0.000005557 0.000016836 6 6 0.000057604 0.000005245 0.000001710 7 1 -0.000004934 -0.000010053 0.000000644 8 1 0.000029949 0.000019899 -0.000041922 9 6 0.000010516 0.000016244 0.000041503 10 1 0.000017646 0.000010497 0.000014505 11 1 0.000032673 0.000001232 -0.000010722 12 6 -0.000001702 -0.000059954 -0.000109659 13 1 0.000002749 0.000011748 0.000003169 14 6 -0.000105977 -0.000032530 0.000071811 15 1 0.000040494 0.000007481 0.000010321 16 1 -0.000016859 -0.000017509 -0.000008490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141446 RMS 0.000042016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034807 RMS 0.000008629 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02557 0.00183 0.00593 0.00756 0.00832 Eigenvalues --- 0.00911 0.00979 0.01018 0.01099 0.01205 Eigenvalues --- 0.01257 0.01311 0.01411 0.01476 0.01589 Eigenvalues --- 0.01631 0.01805 0.01869 0.01998 0.02334 Eigenvalues --- 0.03144 0.03668 0.04164 0.04540 0.05810 Eigenvalues --- 0.06096 0.06297 0.08171 0.19624 0.22291 Eigenvalues --- 0.23780 0.26028 0.26418 0.28331 0.29398 Eigenvalues --- 0.29932 0.31142 0.32352 0.33388 0.33998 Eigenvalues --- 0.39052 0.39104 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.31002 -0.29498 -0.23048 0.21541 0.19042 R6 R15 D103 A77 D25 1 -0.18315 0.12734 -0.12316 -0.12275 0.12108 RFO step: Lambda0=3.537241186D-08 Lambda=-5.34137537D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029987 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 -0.00002 0.00000 -0.00015 -0.00015 2.02998 R2 2.03337 -0.00002 0.00000 -0.00009 -0.00009 2.03328 R3 2.62514 0.00001 0.00000 0.00032 0.00032 2.62545 R4 3.81855 0.00001 0.00000 -0.00036 -0.00036 3.81819 R5 4.52046 0.00001 0.00000 0.00055 0.00055 4.52101 R6 4.64291 0.00002 0.00000 0.00096 0.00096 4.64387 R7 4.52171 -0.00001 0.00000 -0.00163 -0.00163 4.52008 R8 5.24801 0.00002 0.00000 0.00057 0.00057 5.24857 R9 4.64355 0.00000 0.00000 0.00001 0.00001 4.64356 R10 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R11 2.62547 0.00001 0.00000 -0.00012 -0.00012 2.62535 R12 5.05861 0.00001 0.00000 0.00004 0.00004 5.05864 R13 5.24741 0.00001 0.00000 0.00122 0.00122 5.24863 R14 5.44036 0.00002 0.00000 0.00044 0.00044 5.44080 R15 5.05805 0.00000 0.00000 0.00005 0.00005 5.05810 R16 5.24730 0.00000 0.00000 -0.00051 -0.00051 5.24678 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.03011 0.00000 0.00000 -0.00014 -0.00014 2.02997 R19 5.05794 -0.00001 0.00000 0.00043 0.00043 5.05837 R20 3.81800 -0.00002 0.00000 0.00017 0.00017 3.81818 R21 4.64265 0.00000 0.00000 0.00102 0.00102 4.64367 R22 4.52143 -0.00002 0.00000 -0.00054 -0.00054 4.52089 R23 4.64316 -0.00001 0.00000 0.00029 0.00029 4.64345 R24 5.24737 -0.00001 0.00000 -0.00028 -0.00028 5.24709 R25 4.52182 -0.00003 0.00000 -0.00102 -0.00102 4.52080 R26 2.02997 0.00001 0.00000 0.00010 0.00010 2.03007 R27 2.03330 -0.00001 0.00000 0.00004 0.00004 2.03335 R28 2.62500 0.00003 0.00000 0.00054 0.00054 2.62554 R29 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R30 2.62558 -0.00003 0.00000 -0.00029 -0.00029 2.62530 R31 2.03336 -0.00001 0.00000 -0.00006 -0.00006 2.03331 R32 2.03007 0.00000 0.00000 -0.00010 -0.00010 2.02997 A1 1.98690 -0.00001 0.00000 -0.00051 -0.00051 1.98639 A2 2.07400 0.00002 0.00000 0.00120 0.00120 2.07519 A3 2.14128 -0.00001 0.00000 -0.00088 -0.00088 2.14040 A4 1.43606 -0.00001 0.00000 -0.00110 -0.00110 1.43496 A5 2.07735 0.00000 0.00000 -0.00046 -0.00046 2.07689 A6 1.49282 0.00000 0.00000 -0.00004 -0.00004 1.49278 A7 1.51966 0.00000 0.00000 0.00058 0.00058 1.52025 A8 2.22234 -0.00001 0.00000 -0.00009 -0.00009 2.22224 A9 0.76088 0.00000 0.00000 -0.00019 -0.00019 0.76069 A10 1.28171 0.00001 0.00000 0.00006 0.00006 1.28177 A11 2.06309 0.00000 0.00000 -0.00033 -0.00033 2.06276 A12 2.10297 -0.00001 0.00000 0.00029 0.00029 2.10326 A13 1.17925 0.00000 0.00000 0.00008 0.00008 1.17932 A14 1.67964 0.00000 0.00000 -0.00002 -0.00002 1.67962 A15 1.86649 0.00000 0.00000 -0.00007 -0.00007 1.86642 A16 2.06271 0.00001 0.00000 0.00008 0.00008 2.06279 A17 1.90966 0.00000 0.00000 0.00015 0.00015 1.90981 A18 1.51523 0.00000 0.00000 0.00021 0.00021 1.51544 A19 2.13738 0.00000 0.00000 0.00022 0.00022 2.13761 A20 1.90906 0.00001 0.00000 0.00030 0.00030 1.90936 A21 1.51462 0.00001 0.00000 0.00029 0.00029 1.51491 A22 1.67928 -0.00001 0.00000 0.00009 0.00009 1.67937 A23 1.86644 0.00000 0.00000 -0.00002 -0.00002 1.86642 A24 0.93489 0.00000 0.00000 0.00001 0.00001 0.93490 A25 1.03758 0.00000 0.00000 0.00004 0.00004 1.03763 A26 0.77037 0.00001 0.00000 -0.00004 -0.00004 0.77033 A27 1.03761 0.00000 0.00000 -0.00007 -0.00007 1.03754 A28 0.95647 0.00000 0.00000 -0.00001 -0.00001 0.95646 A29 0.77047 -0.00001 0.00000 -0.00005 -0.00005 0.77041 A30 2.07707 0.00000 0.00000 0.00002 0.00002 2.07709 A31 2.07437 0.00002 0.00000 0.00049 0.00049 2.07487 A32 2.22222 0.00000 0.00000 -0.00017 -0.00017 2.22205 A33 1.98667 -0.00001 0.00000 -0.00020 -0.00021 1.98646 A34 2.28773 0.00000 0.00000 -0.00006 -0.00006 2.28766 A35 1.51953 0.00001 0.00000 0.00013 0.00013 1.51966 A36 1.49321 0.00000 0.00000 0.00003 0.00003 1.49324 A37 1.43653 -0.00001 0.00000 -0.00061 -0.00061 1.43592 A38 2.14155 -0.00001 0.00000 -0.00061 -0.00061 2.14094 A39 0.85186 -0.00001 0.00000 -0.00023 -0.00023 0.85163 A40 0.85933 0.00000 0.00000 -0.00007 -0.00007 0.85926 A41 0.76083 0.00000 0.00000 -0.00012 -0.00012 0.76070 A42 1.77761 0.00000 0.00000 0.00029 0.00029 1.77790 A43 0.76080 -0.00001 0.00000 -0.00005 -0.00005 0.76075 A44 0.85898 0.00000 0.00000 0.00047 0.00047 0.85945 A45 2.14047 0.00000 0.00000 0.00056 0.00056 2.14102 A46 1.49271 0.00000 0.00000 0.00008 0.00008 1.49279 A47 0.85168 0.00000 0.00000 -0.00008 -0.00008 0.85160 A48 1.43532 0.00000 0.00000 0.00018 0.00018 1.43550 A49 1.51937 0.00001 0.00000 0.00102 0.00102 1.52038 A50 2.22226 -0.00001 0.00000 0.00024 0.00023 2.22249 A51 2.28705 0.00001 0.00000 0.00081 0.00081 2.28786 A52 1.98675 0.00000 0.00000 -0.00031 -0.00031 1.98644 A53 2.07477 0.00000 0.00000 -0.00016 -0.00016 2.07461 A54 2.07730 0.00000 0.00000 -0.00038 -0.00038 2.07692 A55 0.77020 0.00000 0.00000 0.00024 0.00024 0.77044 A56 1.03722 0.00001 0.00000 0.00051 0.00051 1.03773 A57 0.95589 0.00001 0.00000 0.00086 0.00086 0.95675 A58 1.51523 0.00001 0.00000 0.00034 0.00034 1.51557 A59 1.86613 0.00000 0.00000 0.00039 0.00039 1.86651 A60 0.77039 0.00001 0.00000 0.00005 0.00005 0.77044 A61 2.13749 0.00000 0.00000 0.00023 0.00023 2.13772 A62 1.67966 0.00000 0.00000 -0.00022 -0.00022 1.67944 A63 1.90915 0.00000 0.00000 0.00029 0.00029 1.90944 A64 1.86633 0.00000 0.00000 -0.00004 -0.00004 1.86629 A65 1.51471 0.00000 0.00000 0.00030 0.00030 1.51501 A66 2.06289 0.00000 0.00000 -0.00003 -0.00003 2.06286 A67 2.10319 0.00000 0.00000 -0.00011 -0.00011 2.10307 A68 2.06270 0.00000 0.00000 0.00012 0.00012 2.06282 A69 0.85176 0.00000 0.00000 -0.00005 -0.00005 0.85171 A70 0.85920 0.00001 0.00000 0.00015 0.00015 0.85935 A71 2.28735 0.00001 0.00000 0.00051 0.00051 2.28787 A72 0.76076 0.00000 0.00000 -0.00003 -0.00003 0.76073 A73 2.22204 0.00001 0.00000 0.00021 0.00021 2.22225 A74 1.51927 0.00001 0.00000 0.00049 0.00049 1.51977 A75 1.43632 -0.00001 0.00000 -0.00035 -0.00035 1.43597 A76 1.49300 0.00000 0.00000 0.00034 0.00034 1.49334 A77 2.14129 0.00000 0.00000 -0.00029 -0.00029 2.14100 A78 2.07717 -0.00001 0.00000 -0.00015 -0.00015 2.07702 A79 2.07464 0.00001 0.00000 0.00007 0.00007 2.07471 A80 1.98665 -0.00001 0.00000 -0.00015 -0.00015 1.98649 D1 -2.31206 0.00000 0.00000 -0.00014 -0.00014 -2.31220 D2 1.38674 -0.00001 0.00000 -0.00035 -0.00035 1.38639 D3 -0.55788 -0.00002 0.00000 -0.00107 -0.00106 -0.55894 D4 -0.85782 0.00000 0.00000 0.00010 0.00010 -0.85772 D5 2.87109 0.00001 0.00000 -0.00006 -0.00006 2.87102 D6 -0.62509 0.00001 0.00000 0.00007 0.00007 -0.62502 D7 -1.38846 0.00001 0.00000 0.00029 0.00029 -1.38818 D8 -1.38858 0.00001 0.00000 0.00016 0.00016 -1.38842 D9 -1.74438 0.00001 0.00000 0.00013 0.00013 -1.74425 D10 0.31565 0.00000 0.00000 -0.00031 -0.00031 0.31534 D11 3.10266 0.00000 0.00000 -0.00018 -0.00018 3.10248 D12 2.33928 0.00000 0.00000 0.00004 0.00004 2.33932 D13 2.33916 0.00000 0.00000 -0.00009 -0.00009 2.33908 D14 1.98337 0.00000 0.00000 -0.00012 -0.00012 1.98325 D15 -1.61234 0.00000 0.00000 -0.00065 -0.00065 -1.61299 D16 1.17468 0.00000 0.00000 -0.00052 -0.00052 1.17416 D17 0.41130 0.00001 0.00000 -0.00030 -0.00030 0.41100 D18 0.41118 0.00001 0.00000 -0.00043 -0.00043 0.41075 D19 0.05539 0.00001 0.00000 -0.00046 -0.00046 0.05492 D20 -0.63958 0.00001 0.00000 0.00069 0.00069 -0.63889 D21 -1.18556 0.00001 0.00000 0.00118 0.00118 -1.18438 D22 -1.64733 0.00001 0.00000 0.00133 0.00133 -1.64600 D23 3.09451 0.00002 0.00000 0.00123 0.00123 3.09574 D24 -1.12005 0.00002 0.00000 0.00150 0.00150 -1.11855 D25 -3.10314 0.00000 0.00000 0.00024 0.00024 -3.10290 D26 0.62494 0.00000 0.00000 -0.00026 -0.00026 0.62468 D27 -1.17576 0.00000 0.00000 0.00030 0.00030 -1.17545 D28 -0.31605 0.00000 0.00000 0.00029 0.00029 -0.31576 D29 -2.87115 0.00000 0.00000 -0.00021 -0.00021 -2.87136 D30 1.61133 0.00000 0.00000 0.00035 0.00035 1.61169 D31 -2.33991 0.00000 0.00000 0.00002 0.00002 -2.33989 D32 1.38817 0.00000 0.00000 -0.00048 -0.00048 1.38769 D33 -0.41253 0.00000 0.00000 0.00008 0.00008 -0.41244 D34 -1.98434 0.00000 0.00000 0.00002 0.00002 -1.98432 D35 1.74374 0.00000 0.00000 -0.00048 -0.00048 1.74326 D36 -0.05696 0.00000 0.00000 0.00009 0.00009 -0.05687 D37 2.46320 -0.00001 0.00000 -0.00098 -0.00098 2.46223 D38 1.43467 0.00000 0.00000 -0.00070 -0.00070 1.43396 D39 1.98438 0.00000 0.00000 -0.00005 -0.00005 1.98433 D40 -1.67621 -0.00001 0.00000 -0.00079 -0.00079 -1.67699 D41 -2.70474 0.00001 0.00000 -0.00052 -0.00052 -2.70526 D42 -2.15503 0.00000 0.00000 0.00014 0.00014 -2.15489 D43 -2.07109 0.00000 0.00000 -0.00070 -0.00070 -2.07179 D44 -3.09963 0.00001 0.00000 -0.00043 -0.00043 -3.10005 D45 -2.54992 0.00001 0.00000 0.00023 0.00023 -2.54969 D46 -2.53003 0.00000 0.00000 -0.00069 -0.00069 -2.53072 D47 2.72462 0.00001 0.00000 -0.00042 -0.00042 2.72420 D48 -3.00886 0.00001 0.00000 0.00024 0.00024 -3.00862 D49 -0.90318 0.00000 0.00000 -0.00008 -0.00008 -0.90326 D50 0.49911 -0.00001 0.00000 -0.00062 -0.00062 0.49849 D51 1.94215 0.00000 0.00000 0.00058 0.00058 1.94273 D52 1.22110 -0.00001 0.00000 0.00023 0.00023 1.22133 D53 2.42045 -0.00001 0.00000 -0.00102 -0.00102 2.41942 D54 -2.41970 0.00000 0.00000 0.00018 0.00018 -2.41952 D55 -3.14075 0.00000 0.00000 -0.00018 -0.00018 -3.14093 D56 1.69785 -0.00002 0.00000 -0.00097 -0.00097 1.69689 D57 3.14089 0.00000 0.00000 0.00023 0.00023 3.14113 D58 2.41984 -0.00001 0.00000 -0.00012 -0.00012 2.41972 D59 -3.14153 -0.00001 0.00000 -0.00090 -0.00090 3.14076 D60 -1.69849 0.00001 0.00000 0.00030 0.00030 -1.69819 D61 -2.41954 0.00000 0.00000 -0.00005 -0.00005 -2.41959 D62 2.70447 0.00000 0.00000 0.00038 0.00038 2.70485 D63 1.67615 0.00000 0.00000 0.00047 0.00047 1.67662 D64 2.15578 0.00000 0.00000 0.00046 0.00046 2.15624 D65 -1.43455 0.00000 0.00000 0.00011 0.00011 -1.43443 D66 -2.46287 0.00000 0.00000 0.00020 0.00020 -2.46267 D67 -1.98323 0.00000 0.00000 0.00019 0.00019 -1.98304 D68 3.09857 0.00000 0.00000 0.00012 0.00012 3.09870 D69 2.07025 0.00001 0.00000 0.00021 0.00021 2.07046 D70 2.54988 0.00000 0.00000 0.00020 0.00020 2.55009 D71 -2.72573 0.00000 0.00000 0.00009 0.00009 -2.72564 D72 2.52913 0.00001 0.00000 0.00018 0.00019 2.52932 D73 3.00877 0.00000 0.00000 0.00017 0.00017 3.00894 D74 3.00918 0.00000 0.00000 -0.00045 -0.00045 3.00872 D75 2.15610 0.00000 0.00000 0.00009 0.00009 2.15619 D76 -1.98310 0.00000 0.00000 0.00005 0.00005 -1.98305 D77 -2.72530 -0.00001 0.00000 -0.00054 -0.00054 -2.72584 D78 2.70481 0.00000 0.00000 0.00000 0.00000 2.70481 D79 -1.43439 0.00000 0.00000 -0.00004 -0.00004 -1.43443 D80 2.52958 -0.00001 0.00000 -0.00051 -0.00051 2.52906 D81 1.67650 0.00000 0.00000 0.00003 0.00003 1.67652 D82 -2.46270 0.00000 0.00000 -0.00002 -0.00002 -2.46272 D83 -2.02999 0.00000 0.00000 0.00009 0.00009 -2.02991 D84 -0.90199 -0.00001 0.00000 -0.00046 -0.00046 -0.90245 D85 0.43131 0.00000 0.00000 -0.00010 -0.00010 0.43121 D86 0.07541 0.00000 0.00000 0.00004 0.00004 0.07545 D87 -1.59226 0.00000 0.00000 -0.00028 -0.00028 -1.59255 D88 1.19478 0.00000 0.00000 -0.00034 -0.00034 1.19444 D89 0.41118 0.00000 0.00000 -0.00050 -0.00050 0.41068 D90 0.05529 0.00000 0.00000 -0.00037 -0.00037 0.05492 D91 -1.61239 0.00000 0.00000 -0.00069 -0.00069 -1.61307 D92 1.17465 0.00000 0.00000 -0.00074 -0.00074 1.17391 D93 -1.38815 0.00000 0.00000 -0.00080 -0.00080 -1.38895 D94 -1.74404 0.00001 0.00000 -0.00066 -0.00066 -1.74471 D95 2.87147 0.00000 0.00000 -0.00098 -0.00098 2.87049 D96 -0.62468 0.00000 0.00000 -0.00104 -0.00104 -0.62571 D97 2.33859 0.00001 0.00000 0.00087 0.00087 2.33945 D98 1.98270 0.00001 0.00000 0.00100 0.00100 1.98369 D99 0.31502 0.00000 0.00000 0.00068 0.00068 0.31570 D100 3.10206 0.00000 0.00000 0.00063 0.00063 3.10269 D101 -0.05663 -0.00001 0.00000 -0.00039 -0.00039 -0.05703 D102 -1.98358 -0.00002 0.00000 -0.00117 -0.00117 -1.98474 D103 1.74387 0.00000 0.00000 -0.00068 -0.00068 1.74319 D104 -1.17560 0.00000 0.00000 0.00035 0.00035 -1.17525 D105 -3.10255 -0.00001 0.00000 -0.00042 -0.00042 -3.10297 D106 0.62490 0.00001 0.00000 0.00007 0.00007 0.62497 D107 1.61147 0.00000 0.00000 0.00027 0.00027 1.61174 D108 -0.31547 -0.00002 0.00000 -0.00050 -0.00050 -0.31597 D109 -2.87121 0.00001 0.00000 -0.00002 -0.00002 -2.87123 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002442 0.001800 NO RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-2.493770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417957 1.357496 1.358589 2 1 0 0.171070 0.326048 1.529185 3 1 0 0.536023 1.930955 2.261312 4 6 0 -0.072507 1.985976 0.220740 5 1 0 -0.040817 3.060594 0.180127 6 6 0 -0.193852 1.287379 -0.973967 7 1 0 -0.542484 1.807114 -1.849234 8 1 0 -0.477143 0.251661 -0.942899 9 6 0 2.351438 1.047424 0.860670 10 1 0 2.635582 2.082978 0.829932 11 1 0 2.699881 0.527078 1.735658 12 6 0 2.230260 0.349368 -0.334487 13 1 0 2.198531 -0.725267 -0.294489 14 6 0 1.739826 0.978550 -1.471859 15 1 0 1.622206 0.405907 -2.375173 16 1 0 1.986894 2.010147 -1.641279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.075966 1.801367 0.000000 4 C 1.389331 2.127609 2.130086 0.000000 5 H 2.121270 3.056566 2.437244 1.075852 0.000000 6 C 2.412477 2.706123 3.378452 1.389276 2.121236 7 H 3.378569 3.757185 4.251482 2.130180 2.437455 8 H 2.705720 2.556739 3.756793 2.127354 3.056414 9 C 2.020498 2.391924 2.457265 2.676919 3.199824 10 H 2.392418 3.106377 2.545605 2.777457 2.922515 11 H 2.457428 2.545178 2.632387 3.479870 4.043489 12 C 2.677176 2.777424 3.479946 2.879149 3.573984 13 H 3.200158 2.922610 4.043706 3.574061 4.424102 14 C 3.146803 3.448626 4.036431 2.676631 3.199165 15 H 4.036919 4.166076 5.000255 3.479574 4.042594 16 H 3.447713 4.023090 4.164314 2.776478 2.921056 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074212 1.801429 0.000000 9 C 3.146740 4.036768 3.447748 0.000000 10 H 3.448583 4.165830 4.023147 1.074269 0.000000 11 H 4.036560 5.000288 4.164613 1.076001 1.801471 12 C 2.676774 3.479597 2.776642 1.389377 2.127337 13 H 3.199365 4.042691 2.921311 2.121369 3.056399 14 C 2.020491 2.457208 2.392304 2.412365 2.705620 15 H 2.457324 2.631706 2.546069 3.378461 3.756620 16 H 2.392353 2.546021 3.106684 2.705454 2.555971 11 12 13 14 15 11 H 0.000000 12 C 2.130171 0.000000 13 H 2.437461 1.075847 0.000000 14 C 3.378417 1.389248 2.121227 0.000000 15 H 4.251470 2.130099 2.437407 1.075979 0.000000 16 H 3.756535 2.127233 3.056326 1.074216 1.801440 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 0.977552 1.206036 -0.256484 2 1 0 0.823274 1.278710 -1.317077 3 1 0 1.301583 2.125234 0.199347 4 6 0 1.412502 -0.000521 0.277632 5 1 0 1.804283 -0.000908 1.279612 6 6 0 0.976697 -1.206440 -0.257084 7 1 0 1.300272 -2.126248 0.197904 8 1 0 0.822165 -1.278028 -1.317709 9 6 0 -0.976754 1.206501 0.256448 10 1 0 -0.822975 1.278620 1.317205 11 1 0 -1.300468 2.125973 -0.199137 12 6 0 -1.412593 0.000205 -0.277652 13 1 0 -1.804483 -0.000013 -1.279584 14 6 0 -0.977285 -1.205863 0.257058 15 1 0 -1.301517 -2.125496 -0.197781 16 1 0 -0.822847 -1.277350 1.317708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904931 4.0334603 2.4714868 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 231.7540793538 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) = -231.619322381 A.U. after 9 cycles Convg = 0.4506D-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 0.000060422 0.000016974 -0.000048344 2 1 -0.000047665 -0.000006607 -0.000032266 3 1 0.000008530 0.000009772 0.000020540 4 6 0.000000102 -0.000064831 0.000019285 5 1 -0.000006437 -0.000003054 0.000003812 6 6 0.000012784 0.000032829 0.000013877 7 1 0.000008528 0.000006104 0.000000230 8 1 -0.000006732 -0.000016299 0.000012616 9 6 0.000039035 -0.000006411 -0.000067699 10 1 -0.000024053 -0.000011877 0.000004568 11 1 -0.000017838 0.000006522 0.000008039 12 6 -0.000037880 0.000044944 0.000085335 13 1 0.000002539 -0.000001816 0.000003596 14 6 0.000033662 -0.000021281 -0.000009459 15 1 -0.000020759 -0.000004085 -0.000010019 16 1 -0.000004239 0.000019115 -0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085335 RMS 0.000027979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035332 RMS 0.000006288 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02594 0.00131 0.00585 0.00717 0.00833 Eigenvalues --- 0.00915 0.00982 0.01059 0.01142 0.01249 Eigenvalues --- 0.01309 0.01320 0.01415 0.01572 0.01610 Eigenvalues --- 0.01714 0.01802 0.01831 0.02013 0.02336 Eigenvalues --- 0.03157 0.03733 0.04195 0.04563 0.05838 Eigenvalues --- 0.06106 0.06305 0.08186 0.19660 0.22314 Eigenvalues --- 0.23781 0.26029 0.26430 0.28329 0.29400 Eigenvalues --- 0.29953 0.31141 0.32352 0.33392 0.33996 Eigenvalues --- 0.39050 0.39105 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R21 R23 1 0.30906 -0.29595 -0.23075 0.21467 0.18926 R6 R15 D103 D25 A77 1 -0.18297 0.12611 -0.12533 0.12317 -0.12264 RFO step: Lambda0=1.352846758D-10 Lambda=-1.79639996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026239 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00006 0.00006 2.03004 R2 2.03328 0.00002 0.00000 0.00003 0.00003 2.03331 R3 2.62545 -0.00003 0.00000 -0.00011 -0.00011 2.62535 R4 3.81819 0.00000 0.00000 0.00012 0.00011 3.81830 R5 4.52101 -0.00001 0.00000 -0.00024 -0.00024 4.52078 R6 4.64387 0.00000 0.00000 -0.00036 -0.00036 4.64351 R7 4.52008 0.00001 0.00000 0.00072 0.00072 4.52080 R8 5.24857 -0.00002 0.00000 -0.00096 -0.00096 5.24761 R9 4.64356 0.00001 0.00000 -0.00007 -0.00007 4.64348 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R12 5.05864 -0.00001 0.00000 -0.00016 -0.00016 5.05848 R13 5.24863 -0.00001 0.00000 -0.00107 -0.00107 5.24756 R14 5.44080 -0.00001 0.00000 -0.00019 -0.00019 5.44062 R15 5.05810 -0.00001 0.00000 0.00025 0.00025 5.05835 R16 5.24678 0.00000 0.00000 0.00069 0.00069 5.24747 R17 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R19 5.05837 0.00000 0.00000 0.00004 0.00004 5.05841 R20 3.81818 0.00000 0.00000 0.00003 0.00003 3.81820 R21 4.64367 0.00000 0.00000 -0.00025 -0.00025 4.64342 R22 4.52089 0.00000 0.00000 0.00002 0.00002 4.52091 R23 4.64345 0.00000 0.00000 -0.00001 -0.00001 4.64344 R24 5.24709 0.00000 0.00000 0.00043 0.00043 5.24752 R25 4.52080 0.00000 0.00000 0.00011 0.00012 4.52091 R26 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R27 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R28 2.62554 -0.00004 0.00000 -0.00021 -0.00021 2.62533 R29 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R30 2.62530 0.00001 0.00000 0.00005 0.00005 2.62534 R31 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R32 2.02997 0.00001 0.00000 0.00003 0.00003 2.03001 A1 1.98639 0.00000 0.00000 0.00017 0.00017 1.98656 A2 2.07519 -0.00001 0.00000 -0.00047 -0.00047 2.07473 A3 2.14040 0.00000 0.00000 0.00044 0.00044 2.14084 A4 1.43496 0.00001 0.00000 0.00068 0.00068 1.43563 A5 2.07689 0.00000 0.00000 0.00022 0.00022 2.07711 A6 1.49278 0.00000 0.00000 0.00018 0.00018 1.49295 A7 1.52025 -0.00001 0.00000 -0.00044 -0.00044 1.51981 A8 2.22224 0.00001 0.00000 -0.00003 -0.00003 2.22222 A9 0.76069 0.00000 0.00000 0.00006 0.00006 0.76075 A10 1.28177 0.00000 0.00000 0.00014 0.00014 1.28191 A11 2.06276 0.00000 0.00000 0.00010 0.00010 2.06287 A12 2.10326 0.00000 0.00000 -0.00015 -0.00015 2.10311 A13 1.17932 0.00000 0.00000 -0.00016 -0.00016 1.17916 A14 1.67962 0.00000 0.00000 -0.00014 -0.00014 1.67948 A15 1.86642 0.00000 0.00000 0.00001 0.00001 1.86643 A16 2.06279 0.00000 0.00000 0.00005 0.00005 2.06283 A17 1.90981 0.00000 0.00000 -0.00021 -0.00021 1.90961 A18 1.51544 0.00000 0.00000 -0.00026 -0.00026 1.51519 A19 2.13761 0.00000 0.00000 0.00000 0.00000 2.13760 A20 1.90936 0.00000 0.00000 0.00017 0.00017 1.90952 A21 1.51491 0.00000 0.00000 0.00020 0.00020 1.51510 A22 1.67937 0.00000 0.00000 0.00005 0.00005 1.67943 A23 1.86642 0.00000 0.00000 0.00002 0.00002 1.86644 A24 0.93490 0.00000 0.00000 -0.00002 -0.00002 0.93488 A25 1.03763 0.00000 0.00000 -0.00004 -0.00004 1.03758 A26 0.77033 0.00000 0.00000 0.00008 0.00008 0.77040 A27 1.03754 0.00000 0.00000 0.00006 0.00006 1.03760 A28 0.95646 0.00000 0.00000 0.00003 0.00003 0.95650 A29 0.77041 0.00001 0.00000 -0.00001 -0.00001 0.77040 A30 2.07709 0.00000 0.00000 0.00002 0.00002 2.07711 A31 2.07487 -0.00001 0.00000 -0.00015 -0.00015 2.07471 A32 2.22205 0.00001 0.00000 0.00015 0.00015 2.22221 A33 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A34 2.28766 0.00000 0.00000 -0.00002 -0.00002 2.28764 A35 1.51966 0.00000 0.00000 0.00011 0.00011 1.51977 A36 1.49324 0.00000 0.00000 -0.00018 -0.00018 1.49306 A37 1.43592 0.00000 0.00000 -0.00012 -0.00012 1.43580 A38 2.14094 0.00000 0.00000 0.00002 0.00002 2.14095 A39 0.85163 0.00001 0.00000 0.00004 0.00004 0.85167 A40 0.85926 0.00000 0.00000 0.00001 0.00001 0.85927 A41 0.76070 0.00000 0.00000 0.00004 0.00004 0.76074 A42 1.77790 0.00000 0.00000 -0.00028 -0.00028 1.77762 A43 0.76075 0.00000 0.00000 0.00001 0.00001 0.76076 A44 0.85945 -0.00001 0.00000 -0.00017 -0.00017 0.85928 A45 2.14102 0.00000 0.00000 -0.00019 -0.00019 2.14083 A46 1.49279 0.00000 0.00000 0.00019 0.00019 1.49297 A47 0.85160 0.00000 0.00000 0.00007 0.00007 0.85167 A48 1.43550 0.00000 0.00000 0.00011 0.00011 1.43561 A49 1.52038 -0.00001 0.00000 -0.00057 -0.00057 1.51982 A50 2.22249 0.00000 0.00000 -0.00024 -0.00024 2.22225 A51 2.28786 -0.00001 0.00000 -0.00025 -0.00025 2.28761 A52 1.98644 0.00000 0.00000 0.00009 0.00009 1.98653 A53 2.07461 0.00001 0.00000 0.00015 0.00015 2.07476 A54 2.07692 0.00000 0.00000 0.00017 0.00017 2.07709 A55 0.77044 0.00000 0.00000 -0.00004 -0.00004 0.77040 A56 1.03773 -0.00001 0.00000 -0.00017 -0.00017 1.03756 A57 0.95675 -0.00001 0.00000 -0.00032 -0.00032 0.95643 A58 1.51557 0.00000 0.00000 -0.00035 -0.00035 1.51522 A59 1.86651 -0.00001 0.00000 -0.00013 -0.00013 1.86638 A60 0.77044 0.00000 0.00000 -0.00004 -0.00004 0.77040 A61 2.13772 0.00000 0.00000 -0.00005 -0.00005 2.13767 A62 1.67944 0.00000 0.00000 0.00002 0.00002 1.67946 A63 1.90944 0.00000 0.00000 0.00013 0.00013 1.90957 A64 1.86629 0.00000 0.00000 0.00009 0.00009 1.86638 A65 1.51501 0.00000 0.00000 0.00014 0.00014 1.51515 A66 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06284 A67 2.10307 0.00000 0.00000 0.00007 0.00007 2.10314 A68 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A69 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A70 0.85935 0.00000 0.00000 -0.00007 -0.00007 0.85928 A71 2.28787 -0.00001 0.00000 -0.00023 -0.00023 2.28764 A72 0.76073 0.00000 0.00000 0.00001 0.00001 0.76074 A73 2.22225 -0.00001 0.00000 -0.00002 -0.00002 2.22223 A74 1.51977 0.00000 0.00000 -0.00001 -0.00001 1.51976 A75 1.43597 0.00000 0.00000 -0.00017 -0.00017 1.43581 A76 1.49334 0.00000 0.00000 -0.00029 -0.00029 1.49304 A77 2.14100 0.00000 0.00000 -0.00004 -0.00004 2.14096 A78 2.07702 0.00001 0.00000 0.00006 0.00006 2.07708 A79 2.07471 0.00000 0.00000 0.00001 0.00001 2.07472 A80 1.98649 0.00000 0.00000 0.00004 0.00004 1.98653 D1 -2.31220 0.00001 0.00000 0.00011 0.00011 -2.31209 D2 1.38639 0.00001 0.00000 0.00015 0.00015 1.38654 D3 -0.55894 0.00001 0.00000 0.00072 0.00072 -0.55822 D4 -0.85772 0.00000 0.00000 -0.00010 -0.00010 -0.85782 D5 2.87102 -0.00001 0.00000 0.00016 0.00016 2.87118 D6 -0.62502 -0.00001 0.00000 0.00017 0.00017 -0.62485 D7 -1.38818 -0.00001 0.00000 0.00007 0.00007 -1.38811 D8 -1.38842 -0.00001 0.00000 0.00030 0.00030 -1.38812 D9 -1.74425 -0.00001 0.00000 0.00043 0.00043 -1.74382 D10 0.31534 0.00000 0.00000 0.00023 0.00023 0.31557 D11 3.10248 0.00000 0.00000 0.00024 0.00024 3.10272 D12 2.33932 0.00000 0.00000 0.00014 0.00014 2.33946 D13 2.33908 0.00000 0.00000 0.00037 0.00037 2.33945 D14 1.98325 0.00000 0.00000 0.00050 0.00050 1.98375 D15 -1.61299 0.00000 0.00000 0.00070 0.00070 -1.61229 D16 1.17416 0.00000 0.00000 0.00071 0.00071 1.17487 D17 0.41100 0.00000 0.00000 0.00061 0.00061 0.41161 D18 0.41075 0.00000 0.00000 0.00084 0.00084 0.41159 D19 0.05492 0.00000 0.00000 0.00097 0.00097 0.05590 D20 -0.63889 0.00000 0.00000 -0.00024 -0.00024 -0.63912 D21 -1.18438 0.00000 0.00000 -0.00041 -0.00041 -1.18479 D22 -1.64600 -0.00001 0.00000 -0.00043 -0.00043 -1.64643 D23 3.09574 -0.00001 0.00000 -0.00086 -0.00086 3.09488 D24 -1.11855 -0.00001 0.00000 -0.00097 -0.00097 -1.11952 D25 -3.10290 0.00000 0.00000 0.00007 0.00007 -3.10283 D26 0.62468 0.00000 0.00000 0.00020 0.00020 0.62488 D27 -1.17545 0.00000 0.00000 0.00040 0.00040 -1.17505 D28 -0.31576 0.00000 0.00000 0.00009 0.00009 -0.31567 D29 -2.87136 0.00000 0.00000 0.00022 0.00022 -2.87114 D30 1.61169 0.00000 0.00000 0.00042 0.00042 1.61211 D31 -2.33989 0.00000 0.00000 0.00029 0.00029 -2.33960 D32 1.38769 0.00000 0.00000 0.00042 0.00042 1.38811 D33 -0.41244 0.00000 0.00000 0.00062 0.00062 -0.41183 D34 -1.98432 0.00000 0.00000 0.00037 0.00037 -1.98395 D35 1.74326 0.00000 0.00000 0.00050 0.00050 1.74376 D36 -0.05687 0.00000 0.00000 0.00070 0.00070 -0.05617 D37 2.46223 0.00000 0.00000 0.00045 0.00045 2.46267 D38 1.43396 0.00000 0.00000 0.00038 0.00038 1.43434 D39 1.98433 0.00000 0.00000 -0.00055 -0.00055 1.98378 D40 -1.67699 0.00000 0.00000 0.00045 0.00045 -1.67654 D41 -2.70526 -0.00001 0.00000 0.00038 0.00038 -2.70488 D42 -2.15489 0.00000 0.00000 -0.00055 -0.00055 -2.15544 D43 -2.07179 0.00000 0.00000 0.00079 0.00079 -2.07100 D44 -3.10005 0.00000 0.00000 0.00072 0.00072 -3.09933 D45 -2.54969 0.00000 0.00000 -0.00021 -0.00021 -2.54989 D46 -2.53072 0.00000 0.00000 0.00082 0.00082 -2.52990 D47 2.72420 -0.00001 0.00000 0.00075 0.00075 2.72495 D48 -3.00862 -0.00001 0.00000 -0.00018 -0.00018 -3.00880 D49 -0.90326 0.00000 0.00000 0.00036 0.00036 -0.90290 D50 0.49849 0.00001 0.00000 0.00027 0.00027 0.49876 D51 1.94273 0.00000 0.00000 -0.00020 -0.00020 1.94253 D52 1.22133 0.00000 0.00000 -0.00059 -0.00059 1.22074 D53 2.41942 0.00001 0.00000 0.00031 0.00031 2.41973 D54 -2.41952 -0.00001 0.00000 -0.00016 -0.00016 -2.41968 D55 -3.14093 0.00000 0.00000 -0.00055 -0.00055 -3.14147 D56 1.69689 0.00001 0.00000 0.00079 0.00079 1.69768 D57 3.14113 0.00000 0.00000 0.00033 0.00033 3.14145 D58 2.41972 0.00000 0.00000 -0.00006 -0.00006 2.41966 D59 3.14076 0.00001 0.00000 0.00080 0.00080 3.14156 D60 -1.69819 0.00000 0.00000 0.00033 0.00033 -1.69786 D61 -2.41959 0.00000 0.00000 -0.00006 -0.00006 -2.41965 D62 2.70485 0.00000 0.00000 -0.00003 -0.00003 2.70482 D63 1.67662 0.00000 0.00000 -0.00010 -0.00010 1.67652 D64 2.15624 0.00000 0.00000 -0.00064 -0.00064 2.15560 D65 -1.43443 0.00000 0.00000 0.00007 0.00007 -1.43436 D66 -2.46267 0.00000 0.00000 0.00000 0.00000 -2.46266 D67 -1.98304 0.00000 0.00000 -0.00054 -0.00054 -1.98358 D68 3.09870 0.00000 0.00000 0.00045 0.00045 3.09914 D69 2.07046 0.00000 0.00000 0.00038 0.00038 2.07084 D70 2.55009 0.00000 0.00000 -0.00016 -0.00016 2.54993 D71 -2.72564 0.00000 0.00000 0.00048 0.00048 -2.72515 D72 2.52932 0.00000 0.00000 0.00041 0.00041 2.52973 D73 3.00894 0.00000 0.00000 -0.00013 -0.00013 3.00882 D74 3.00872 0.00001 0.00000 0.00019 0.00019 3.00891 D75 2.15619 0.00000 0.00000 -0.00047 -0.00047 2.15571 D76 -1.98305 0.00000 0.00000 -0.00044 -0.00044 -1.98350 D77 -2.72584 0.00001 0.00000 0.00076 0.00076 -2.72507 D78 2.70481 0.00000 0.00000 0.00010 0.00010 2.70491 D79 -1.43443 0.00000 0.00000 0.00013 0.00013 -1.43430 D80 2.52906 0.00001 0.00000 0.00073 0.00073 2.52979 D81 1.67652 0.00000 0.00000 0.00007 0.00007 1.67660 D82 -2.46272 0.00000 0.00000 0.00010 0.00010 -2.46261 D83 -2.02991 0.00000 0.00000 0.00038 0.00038 -2.02953 D84 -0.90245 0.00000 0.00000 -0.00024 -0.00024 -0.90269 D85 0.43121 0.00000 0.00000 0.00043 0.00043 0.43164 D86 0.07545 0.00000 0.00000 0.00048 0.00048 0.07593 D87 -1.59255 0.00000 0.00000 0.00027 0.00027 -1.59227 D88 1.19444 0.00000 0.00000 0.00042 0.00042 1.19486 D89 0.41068 0.00000 0.00000 0.00089 0.00089 0.41157 D90 0.05492 0.00000 0.00000 0.00094 0.00094 0.05586 D91 -1.61307 0.00000 0.00000 0.00073 0.00073 -1.61234 D92 1.17391 0.00001 0.00000 0.00088 0.00088 1.17479 D93 -1.38895 0.00000 0.00000 0.00077 0.00077 -1.38817 D94 -1.74471 0.00000 0.00000 0.00083 0.00083 -1.74388 D95 2.87049 0.00000 0.00000 0.00061 0.00061 2.87110 D96 -0.62571 0.00000 0.00000 0.00076 0.00076 -0.62495 D97 2.33945 -0.00001 0.00000 -0.00002 -0.00002 2.33944 D98 1.98369 -0.00001 0.00000 0.00004 0.00004 1.98373 D99 0.31570 -0.00001 0.00000 -0.00018 -0.00018 0.31553 D100 3.10269 0.00000 0.00000 -0.00003 -0.00003 3.10266 D101 -0.05703 0.00001 0.00000 0.00089 0.00089 -0.05613 D102 -1.98474 0.00001 0.00000 0.00086 0.00086 -1.98388 D103 1.74319 0.00000 0.00000 0.00065 0.00065 1.74384 D104 -1.17525 0.00000 0.00000 0.00027 0.00027 -1.17498 D105 -3.10297 0.00000 0.00000 0.00023 0.00023 -3.10273 D106 0.62497 -0.00001 0.00000 0.00002 0.00002 0.62499 D107 1.61174 0.00000 0.00000 0.00041 0.00041 1.61215 D108 -0.31597 0.00001 0.00000 0.00038 0.00038 -0.31560 D109 -2.87123 -0.00001 0.00000 0.00017 0.00017 -2.87106 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-8.975293D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3924 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4574 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3919 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7774 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7775 -DE/DX = 0.0 ! ! R14 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7765 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8999 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.636 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2171 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.997 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5298 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1038 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.3252 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5843 -DE/DX = 0.0 ! ! A10 A(1,2,12) 73.4399 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.1877 -DE/DX = 0.0 ! ! A12 A(1,4,6) 120.5077 -DE/DX = 0.0 ! ! A13 A(1,4,12) 67.5703 -DE/DX = 0.0 ! ! A14 A(1,4,14) 96.2352 -DE/DX = 0.0 ! ! A15 A(1,4,16) 106.9381 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.189 -DE/DX = 0.0 ! ! A17 A(5,4,9) 109.4242 -DE/DX = 0.0 ! ! A18 A(5,4,10) 86.8285 -DE/DX = 0.0 ! ! A19 A(5,4,12) 122.4758 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.3981 -DE/DX = 0.0 ! ! A21 A(5,4,16) 86.7977 -DE/DX = 0.0 ! ! A22 A(6,4,9) 96.2209 -DE/DX = 0.0 ! ! A23 A(6,4,10) 106.9383 -DE/DX = 0.0 ! ! A24 A(9,4,14) 53.5657 -DE/DX = 0.0 ! ! A25 A(9,4,16) 59.4517 -DE/DX = 0.0 ! ! A26 A(10,4,12) 44.1365 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.4466 -DE/DX = 0.0 ! ! A28 A(10,4,16) 54.8012 -DE/DX = 0.0 ! ! A29 A(12,4,16) 44.1414 -DE/DX = 0.0 ! ! A30 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A31 A(4,6,8) 118.8811 -DE/DX = 0.0 ! ! A32 A(4,6,15) 127.3141 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A34 A(7,6,12) 131.0733 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.0698 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5562 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2722 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6667 -DE/DX = 0.0 ! ! A39 A(12,6,15) 48.7947 -DE/DX = 0.0 ! ! A40 A(12,6,16) 49.2318 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5851 -DE/DX = 0.0 ! ! A42 A(1,9,12) 101.8662 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5876 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2426 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6716 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5303 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7931 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2484 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.1116 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3394 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0849 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8146 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8667 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9985 -DE/DX = 0.0 ! ! A55 A(2,12,4) 44.1427 -DE/DX = 0.0 ! ! A56 A(2,12,6) 59.4576 -DE/DX = 0.0 ! ! A57 A(2,12,8) 54.8176 -DE/DX = 0.0 ! ! A58 A(2,12,13) 86.8357 -DE/DX = 0.0 ! ! A59 A(2,12,14) 106.9432 -DE/DX = 0.0 ! ! A60 A(4,12,8) 44.1428 -DE/DX = 0.0 ! ! A61 A(4,12,13) 122.4821 -DE/DX = 0.0 ! ! A62 A(6,12,9) 96.2246 -DE/DX = 0.0 ! ! A63 A(6,12,13) 109.4027 -DE/DX = 0.0 ! ! A64 A(8,12,9) 106.9304 -DE/DX = 0.0 ! ! A65 A(8,12,13) 86.8036 -DE/DX = 0.0 ! ! A66 A(9,12,13) 118.1933 -DE/DX = 0.0 ! ! A67 A(9,12,14) 120.4972 -DE/DX = 0.0 ! ! A68 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A69 A(4,14,7) 48.7994 -DE/DX = 0.0 ! ! A70 A(4,14,8) 49.2371 -DE/DX = 0.0 ! ! A71 A(4,14,15) 131.0852 -DE/DX = 0.0 ! ! A72 A(7,14,8) 43.5865 -DE/DX = 0.0 ! ! A73 A(7,14,12) 127.3256 -DE/DX = 0.0 ! ! A74 A(7,14,15) 87.0761 -DE/DX = 0.0 ! ! A75 A(7,14,16) 82.2753 -DE/DX = 0.0 ! ! A76 A(8,14,15) 85.5618 -DE/DX = 0.0 ! ! A77 A(8,14,16) 122.6703 -DE/DX = 0.0 ! ! A78 A(12,14,15) 119.0043 -DE/DX = 0.0 ! ! A79 A(12,14,16) 118.8719 -DE/DX = 0.0 ! ! A80 A(15,14,16) 113.8177 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4792 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4343 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -32.0252 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -49.1437 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 164.4975 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -35.8109 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -79.5367 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -79.5507 -DE/DX = 0.0 ! ! D9 D(2,1,4,16) -99.9381 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 18.0675 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) 177.759 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) 134.0332 -DE/DX = 0.0 ! ! D13 D(3,1,4,14) 134.0192 -DE/DX = 0.0 ! ! D14 D(3,1,4,16) 113.6318 -DE/DX = 0.0 ! ! D15 D(11,1,4,5) -92.4174 -DE/DX = 0.0 ! ! D16 D(11,1,4,6) 67.2741 -DE/DX = 0.0 ! ! D17 D(11,1,4,12) 23.5484 -DE/DX = 0.0 ! ! D18 D(11,1,4,14) 23.5344 -DE/DX = 0.0 ! ! D19 D(11,1,4,16) 3.1469 -DE/DX = 0.0 ! ! D20 D(1,2,12,4) -36.6054 -DE/DX = 0.0 ! ! D21 D(1,2,12,6) -67.8599 -DE/DX = 0.0 ! ! D22 D(1,2,12,8) -94.3091 -DE/DX = 0.0 ! ! D23 D(1,2,12,13) 177.3729 -DE/DX = 0.0 ! ! D24 D(1,2,12,14) -64.088 -DE/DX = 0.0 ! ! D25 D(1,4,6,7) -177.783 -DE/DX = 0.0 ! ! D26 D(1,4,6,8) 35.7917 -DE/DX = 0.0 ! ! D27 D(1,4,6,15) -67.3485 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -18.0917 -DE/DX = 0.0 ! ! D29 D(5,4,6,8) -164.5171 -DE/DX = 0.0 ! ! D30 D(5,4,6,15) 92.3428 -DE/DX = 0.0 ! ! D31 D(9,4,6,7) -134.0659 -DE/DX = 0.0 ! ! D32 D(9,4,6,8) 79.5088 -DE/DX = 0.0 ! ! D33 D(9,4,6,15) -23.6313 -DE/DX = 0.0 ! ! D34 D(10,4,6,7) -113.6932 -DE/DX = 0.0 ! ! D35 D(10,4,6,8) 99.8814 -DE/DX = 0.0 ! ! D36 D(10,4,6,15) -3.2587 -DE/DX = 0.0 ! ! D37 D(5,4,9,2) 141.0753 -DE/DX = 0.0 ! ! D38 D(5,4,9,3) 82.16 -DE/DX = 0.0 ! ! D39 D(5,4,9,11) 113.6937 -DE/DX = 0.0 ! ! D40 D(6,4,9,2) -96.0846 -DE/DX = 0.0 ! ! D41 D(6,4,9,3) -154.9999 -DE/DX = 0.0 ! ! D42 D(6,4,9,11) -123.4662 -DE/DX = 0.0 ! ! D43 D(14,4,9,2) -118.7047 -DE/DX = 0.0 ! ! D44 D(14,4,9,3) -177.62 -DE/DX = 0.0 ! ! D45 D(14,4,9,11) -146.0862 -DE/DX = 0.0 ! ! D46 D(16,4,9,2) -144.9996 -DE/DX = 0.0 ! ! D47 D(16,4,9,3) 156.0851 -DE/DX = 0.0 ! ! D48 D(16,4,9,11) -172.3812 -DE/DX = 0.0 ! ! D49 D(9,4,10,1) -51.7529 -DE/DX = 0.0 ! ! D50 D(1,4,12,2) 28.5613 -DE/DX = 0.0 ! ! D51 D(1,4,12,8) 111.3101 -DE/DX = 0.0 ! ! D52 D(1,4,12,13) 69.9768 -DE/DX = 0.0 ! ! D53 D(5,4,12,2) 138.6227 -DE/DX = 0.0 ! ! D54 D(5,4,12,8) -138.6285 -DE/DX = 0.0 ! ! D55 D(5,4,12,13) -179.9618 -DE/DX = 0.0 ! ! D56 D(10,4,12,2) 97.2244 -DE/DX = 0.0 ! ! D57 D(10,4,12,8) 179.9732 -DE/DX = 0.0 ! ! D58 D(10,4,12,13) 138.6399 -DE/DX = 0.0 ! ! D59 D(16,4,12,2) 179.9522 -DE/DX = 0.0 ! ! D60 D(16,4,12,8) -97.299 -DE/DX = 0.0 ! ! D61 D(16,4,12,13) -138.6323 -DE/DX = 0.0 ! ! D62 D(1,4,14,7) 154.9766 -DE/DX = 0.0 ! ! D63 D(1,4,14,8) 96.0632 -DE/DX = 0.0 ! ! D64 D(1,4,14,15) 123.5437 -DE/DX = 0.0 ! ! D65 D(5,4,14,7) -82.187 -DE/DX = 0.0 ! ! D66 D(5,4,14,8) -141.1005 -DE/DX = 0.0 ! ! D67 D(5,4,14,15) -113.62 -DE/DX = 0.0 ! ! D68 D(9,4,14,7) 177.5421 -DE/DX = 0.0 ! ! D69 D(9,4,14,8) 118.6287 -DE/DX = 0.0 ! ! D70 D(9,4,14,15) 146.1092 -DE/DX = 0.0 ! ! D71 D(10,4,14,7) -156.1674 -DE/DX = 0.0 ! ! D72 D(10,4,14,8) 144.9192 -DE/DX = 0.0 ! ! D73 D(10,4,14,15) 172.3997 -DE/DX = 0.0 ! ! D74 D(7,6,12,2) 172.3872 -DE/DX = 0.0 ! ! D75 D(7,6,12,9) 123.5403 -DE/DX = 0.0 ! ! D76 D(7,6,12,13) -113.6206 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -156.1789 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) 154.9742 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) -82.1868 -DE/DX = 0.0 ! ! D80 D(16,6,12,2) 144.9046 -DE/DX = 0.0 ! ! D81 D(16,6,12,9) 96.0577 -DE/DX = 0.0 ! ! D82 D(16,6,12,13) -141.1032 -DE/DX = 0.0 ! ! D83 D(14,6,16,4) -116.3051 -DE/DX = 0.0 ! ! D84 D(6,8,12,14) -51.7064 -DE/DX = 0.0 ! ! D85 D(1,9,12,6) 24.7063 -DE/DX = 0.0 ! ! D86 D(1,9,12,8) 4.3227 -DE/DX = 0.0 ! ! D87 D(1,9,12,13) -91.2461 -DE/DX = 0.0 ! ! D88 D(1,9,12,14) 68.4363 -DE/DX = 0.0 ! ! D89 D(3,9,12,6) 23.5302 -DE/DX = 0.0 ! ! D90 D(3,9,12,8) 3.1466 -DE/DX = 0.0 ! ! D91 D(3,9,12,13) -92.4223 -DE/DX = 0.0 ! ! D92 D(3,9,12,14) 67.2601 -DE/DX = 0.0 ! ! D93 D(10,9,12,6) -79.5808 -DE/DX = 0.0 ! ! D94 D(10,9,12,8) -99.9644 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) 164.4667 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) -35.8508 -DE/DX = 0.0 ! ! D97 D(11,9,12,6) 134.0409 -DE/DX = 0.0 ! ! D98 D(11,9,12,8) 113.6573 -DE/DX = 0.0 ! ! D99 D(11,9,12,13) 18.0884 -DE/DX = 0.0 ! ! D100 D(11,9,12,14) 177.7708 -DE/DX = 0.0 ! ! D101 D(2,12,14,7) -3.2673 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -113.7174 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 99.8774 -DE/DX = 0.0 ! ! D104 D(9,12,14,7) -67.3368 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -177.7869 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 35.808 -DE/DX = 0.0 ! ! D107 D(13,12,14,7) 92.3462 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) -18.1039 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) -164.5091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417957 1.357496 1.358589 2 1 0 0.171070 0.326048 1.529185 3 1 0 0.536023 1.930955 2.261312 4 6 0 -0.072507 1.985976 0.220740 5 1 0 -0.040817 3.060594 0.180127 6 6 0 -0.193852 1.287379 -0.973967 7 1 0 -0.542484 1.807114 -1.849234 8 1 0 -0.477143 0.251661 -0.942899 9 6 0 2.351438 1.047424 0.860670 10 1 0 2.635582 2.082978 0.829932 11 1 0 2.699881 0.527078 1.735658 12 6 0 2.230260 0.349368 -0.334487 13 1 0 2.198531 -0.725267 -0.294489 14 6 0 1.739826 0.978550 -1.471859 15 1 0 1.622206 0.405907 -2.375173 16 1 0 1.986894 2.010147 -1.641279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.075966 1.801367 0.000000 4 C 1.389331 2.127609 2.130086 0.000000 5 H 2.121270 3.056566 2.437244 1.075852 0.000000 6 C 2.412477 2.706123 3.378452 1.389276 2.121236 7 H 3.378569 3.757185 4.251482 2.130180 2.437455 8 H 2.705720 2.556739 3.756793 2.127354 3.056414 9 C 2.020498 2.391924 2.457265 2.676919 3.199824 10 H 2.392418 3.106377 2.545605 2.777457 2.922515 11 H 2.457428 2.545178 2.632387 3.479870 4.043489 12 C 2.677176 2.777424 3.479946 2.879149 3.573984 13 H 3.200158 2.922610 4.043706 3.574061 4.424102 14 C 3.146803 3.448626 4.036431 2.676631 3.199165 15 H 4.036919 4.166076 5.000255 3.479574 4.042594 16 H 3.447713 4.023090 4.164314 2.776478 2.921056 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074212 1.801429 0.000000 9 C 3.146740 4.036768 3.447748 0.000000 10 H 3.448583 4.165830 4.023147 1.074269 0.000000 11 H 4.036560 5.000288 4.164613 1.076001 1.801471 12 C 2.676774 3.479597 2.776642 1.389377 2.127337 13 H 3.199365 4.042691 2.921311 2.121369 3.056399 14 C 2.020491 2.457208 2.392304 2.412365 2.705620 15 H 2.457324 2.631706 2.546069 3.378461 3.756620 16 H 2.392353 2.546021 3.106684 2.705454 2.555971 11 12 13 14 15 11 H 0.000000 12 C 2.130171 0.000000 13 H 2.437461 1.075847 0.000000 14 C 3.378417 1.389248 2.121227 0.000000 15 H 4.251470 2.130099 2.437407 1.075979 0.000000 16 H 3.756535 2.127233 3.056326 1.074216 1.801440 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 0.977552 1.206036 -0.256484 2 1 0 0.823274 1.278710 -1.317077 3 1 0 1.301583 2.125234 0.199347 4 6 0 1.412502 -0.000521 0.277632 5 1 0 1.804283 -0.000908 1.279612 6 6 0 0.976697 -1.206440 -0.257084 7 1 0 1.300272 -2.126248 0.197904 8 1 0 0.822165 -1.278028 -1.317709 9 6 0 -0.976754 1.206501 0.256448 10 1 0 -0.822975 1.278620 1.317205 11 1 0 -1.300468 2.125973 -0.199137 12 6 0 -1.412593 0.000205 -0.277652 13 1 0 -1.804483 -0.000013 -1.279584 14 6 0 -0.977285 -1.205863 0.257058 15 1 0 -1.301517 -2.125496 -0.197781 16 1 0 -0.822847 -1.277350 1.317708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904931 4.0334603 2.4714868 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34109 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87997 0.88840 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98265 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12134 1.14697 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29577 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61266 1.62728 1.67681 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00055 2.28240 2.30797 Alpha virt. eigenvalues -- 2.75393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372954 0.397071 0.387638 0.438459 -0.042376 -0.112807 2 H 0.397071 0.474341 -0.024089 -0.049670 0.002272 0.000555 3 H 0.387638 -0.024089 0.471800 -0.044501 -0.002379 0.003386 4 C 0.438459 -0.049670 -0.044501 5.303661 0.407694 0.438458 5 H -0.042376 0.002272 -0.002379 0.407694 0.468715 -0.042382 6 C -0.112807 0.000555 0.003386 0.438458 -0.042382 5.373119 7 H 0.003384 -0.000042 -0.000062 -0.044480 -0.002377 0.387636 8 H 0.000554 0.001851 -0.000042 -0.049714 0.002274 0.397081 9 C 0.093367 -0.021015 -0.010539 -0.055788 0.000219 -0.018445 10 H -0.020996 0.000959 -0.000564 -0.006382 0.000397 0.000460 11 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 12 C -0.055752 -0.006379 0.001083 -0.052649 0.000010 -0.055811 13 H 0.000219 0.000396 -0.000016 0.000010 0.000004 0.000214 14 C -0.018438 0.000460 0.000187 -0.055823 0.000215 0.093292 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010542 16 H 0.000461 -0.000005 -0.000011 -0.006394 0.000399 -0.021002 7 8 9 10 11 12 1 C 0.003384 0.000554 0.093367 -0.020996 -0.010542 -0.055752 2 H -0.000042 0.001851 -0.021015 0.000959 -0.000564 -0.006379 3 H -0.000062 -0.000042 -0.010539 -0.000564 -0.000291 0.001083 4 C -0.044480 -0.049714 -0.055788 -0.006382 0.001083 -0.052649 5 H -0.002377 0.002274 0.000219 0.000397 -0.000016 0.000010 6 C 0.387636 0.397081 -0.018445 0.000460 0.000187 -0.055811 7 H 0.471751 -0.024080 0.000187 -0.000011 0.000000 0.001083 8 H -0.024080 0.474360 0.000461 -0.000005 -0.000011 -0.006388 9 C 0.000187 0.000461 5.373081 0.397071 0.387634 0.438437 10 H -0.000011 -0.000005 0.397071 0.474432 -0.024086 -0.049730 11 H 0.000000 -0.000011 0.387634 -0.024086 0.471817 -0.044486 12 C 0.001083 -0.006388 0.438437 -0.049730 -0.044486 5.303721 13 H -0.000016 0.000398 -0.042368 0.002274 -0.002379 0.407688 14 C -0.010544 -0.020995 -0.112854 0.000551 0.003387 0.438452 15 H -0.000292 -0.000562 0.003386 -0.000042 -0.000062 -0.044484 16 H -0.000562 0.000959 0.000553 0.001855 -0.000042 -0.049733 13 14 15 16 1 C 0.000219 -0.018438 0.000187 0.000461 2 H 0.000396 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055823 0.001083 -0.006394 5 H 0.000004 0.000215 -0.000016 0.000399 6 C 0.000214 0.093292 -0.010542 -0.021002 7 H -0.000016 -0.010544 -0.000292 -0.000562 8 H 0.000398 -0.020995 -0.000562 0.000959 9 C -0.042368 -0.112854 0.003386 0.000553 10 H 0.002274 0.000551 -0.000042 0.001855 11 H -0.002379 0.003387 -0.000062 -0.000042 12 C 0.407688 0.438452 -0.044484 -0.049733 13 H 0.468749 -0.042390 -0.002379 0.002275 14 C -0.042390 5.373159 0.387643 0.397083 15 H -0.002379 0.387643 0.471756 -0.024079 16 H 0.002275 0.397083 -0.024079 0.474402 Mulliken atomic charges: 1 1 C -0.433383 2 H 0.223869 3 H 0.218402 4 C -0.225047 5 H 0.207349 6 C -0.433399 7 H 0.218425 8 H 0.223858 9 C -0.433386 10 H 0.223817 11 H 0.218373 12 C -0.225064 13 H 0.207320 14 C -0.433387 15 H 0.218414 16 H 0.223839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008888 4 C -0.017698 6 C 0.008884 9 C 0.008803 12 C -0.017744 14 C 0.008867 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0006 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6423 ZZ= -36.8766 XY= 0.0024 XZ= 2.0259 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3220 ZZ= 2.0876 XY= 0.0024 XZ= 2.0259 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0056 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.0020 XXZ= 0.0010 XZZ= -0.0004 YZZ= 0.0022 YYZ= -0.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6681 YYYY= -308.2439 ZZZZ= -86.4944 XXXY= 0.0177 XXXZ= 13.2405 YYYX= 0.0047 YYYZ= -0.0054 ZZZX= 2.6553 ZZZY= -0.0014 XXYY= -111.4832 XXZZ= -73.4672 YYZZ= -68.8254 XXYZ= -0.0001 YYXZ= 4.0241 ZZXY= 0.0002 N-N= 2.317540793538D+02 E-N=-1.001848663977D+03 KE= 2.312263345091D+02 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C6H10|RG2010|07-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g||Chair_TS_Guess1_Opt+Freq||0,1|C,0.41795 71198,1.357495958,1.3585885474|H,0.1710699555,0.3260480197,1.529185483 3|H,0.5360231862,1.9309545388,2.2613115381|C,-0.0725066559,1.985976139 7,0.2207404954|H,-0.0408168573,3.0605937716,0.1801266195|C,-0.19385210 93,1.2873794656,-0.9739671501|H,-0.5424839536,1.8071142969,-1.84923438 58|H,-0.4771430784,0.251661483,-0.9428990278|C,2.3514375334,1.04742408 23,0.8606701727|H,2.6355822891,2.0829778116,0.8299319933|H,2.699880892 ,0.5270777934,1.7356583255|C,2.2302601201,0.3493678705,-0.3344874031|H ,2.1985312531,-0.7252669299,-0.2944885644|C,1.7398264993,0.9785497997, -1.4718588842|H,1.6222062655,0.4059069324,-2.3751727734|H,1.9868940307 ,2.0101474565,-1.6412791665||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6193224|RMSD=4.506e-009|RMSF=2.798e-005|Dipole=-0.0000794,0.0000316, -0.0002281|Quadrupole=-3.818758,1.7666389,2.0521191,0.9864407,1.619764 8,-0.2380013|PG=C01 [X(C6H10)]||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:21:53 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Guess1.chk ------------------------ Chair_TS_Guess1_Opt+Freq ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4179571198,1.357495958,1.3585885474 H,0,0.1710699555,0.3260480197,1.5291854833 H,0,0.5360231862,1.9309545388,2.2613115381 C,0,-0.0725066559,1.9859761397,0.2207404954 H,0,-0.0408168573,3.0605937716,0.1801266195 C,0,-0.1938521093,1.2873794656,-0.9739671501 H,0,-0.5424839536,1.8071142969,-1.8492343858 H,0,-0.4771430784,0.251661483,-0.9428990278 C,0,2.3514375334,1.0474240823,0.8606701727 H,0,2.6355822891,2.0829778116,0.8299319933 H,0,2.699880892,0.5270777934,1.7356583255 C,0,2.2302601201,0.3493678705,-0.3344874031 H,0,2.1985312531,-0.7252669299,-0.2944885644 C,0,1.7398264993,0.9785497997,-1.4718588842 H,0,1.6222062655,0.4059069324,-2.3751727734 H,0,1.9868940307,2.0101474565,-1.6412791665 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3924 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4574 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3919 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7774 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.6769 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.7775 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6766 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7765 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4573 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.7766 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8116 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8999 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.636 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2171 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.997 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5298 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.1038 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 127.3252 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 43.5843 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 73.4399 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 118.1877 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 120.5077 calculate D2E/DX2 analytically ! ! A13 A(1,4,12) 67.5703 calculate D2E/DX2 analytically ! ! A14 A(1,4,14) 96.2352 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 106.9381 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 118.189 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 109.4242 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 86.8285 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 122.4758 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.3981 calculate D2E/DX2 analytically ! ! A21 A(5,4,16) 86.7977 calculate D2E/DX2 analytically ! ! A22 A(6,4,9) 96.2209 calculate D2E/DX2 analytically ! ! A23 A(6,4,10) 106.9383 calculate D2E/DX2 analytically ! ! A24 A(9,4,14) 53.5657 calculate D2E/DX2 analytically ! ! A25 A(9,4,16) 59.4517 calculate D2E/DX2 analytically ! ! A26 A(10,4,12) 44.1365 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 59.4466 calculate D2E/DX2 analytically ! ! A28 A(10,4,16) 54.8012 calculate D2E/DX2 analytically ! ! A29 A(12,4,16) 44.1414 calculate D2E/DX2 analytically ! ! A30 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A31 A(4,6,8) 118.8811 calculate D2E/DX2 analytically ! ! A32 A(4,6,15) 127.3141 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8158 calculate D2E/DX2 analytically ! ! A34 A(7,6,12) 131.0733 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 87.0698 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 85.5562 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 82.2722 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 122.6667 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 48.7947 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 49.2318 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5851 calculate D2E/DX2 analytically ! ! A42 A(1,9,12) 101.8662 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5876 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2426 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 122.6716 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 85.5303 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.7931 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 82.2484 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 87.1116 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 127.3394 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 131.0849 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8146 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8667 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.9985 calculate D2E/DX2 analytically ! ! A55 A(2,12,4) 44.1427 calculate D2E/DX2 analytically ! ! A56 A(2,12,6) 59.4576 calculate D2E/DX2 analytically ! ! A57 A(2,12,8) 54.8176 calculate D2E/DX2 analytically ! ! A58 A(2,12,13) 86.8357 calculate D2E/DX2 analytically ! ! A59 A(2,12,14) 106.9432 calculate D2E/DX2 analytically ! ! A60 A(4,12,8) 44.1428 calculate D2E/DX2 analytically ! ! A61 A(4,12,13) 122.4821 calculate D2E/DX2 analytically ! ! A62 A(6,12,9) 96.2246 calculate D2E/DX2 analytically ! ! A63 A(6,12,13) 109.4027 calculate D2E/DX2 analytically ! ! A64 A(8,12,9) 106.9304 calculate D2E/DX2 analytically ! ! A65 A(8,12,13) 86.8036 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 118.1933 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 120.4972 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 118.1909 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 48.7994 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 49.2371 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 131.0852 calculate D2E/DX2 analytically ! ! A72 A(7,14,8) 43.5865 calculate D2E/DX2 analytically ! ! A73 A(7,14,12) 127.3256 calculate D2E/DX2 analytically ! ! A74 A(7,14,15) 87.0761 calculate D2E/DX2 analytically ! ! A75 A(7,14,16) 82.2753 calculate D2E/DX2 analytically ! ! A76 A(8,14,15) 85.5618 calculate D2E/DX2 analytically ! ! A77 A(8,14,16) 122.6703 calculate D2E/DX2 analytically ! ! A78 A(12,14,15) 119.0043 calculate D2E/DX2 analytically ! ! A79 A(12,14,16) 118.8719 calculate D2E/DX2 analytically ! ! A80 A(15,14,16) 113.8177 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -132.4792 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 79.4343 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,12) -32.0252 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -49.1437 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 164.4975 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -35.8109 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,12) -79.5367 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -79.5507 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,16) -99.9381 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 18.0675 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) 177.759 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) 134.0332 calculate D2E/DX2 analytically ! ! D13 D(3,1,4,14) 134.0192 calculate D2E/DX2 analytically ! ! D14 D(3,1,4,16) 113.6318 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,5) -92.4174 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,6) 67.2741 calculate D2E/DX2 analytically ! ! D17 D(11,1,4,12) 23.5484 calculate D2E/DX2 analytically ! ! D18 D(11,1,4,14) 23.5344 calculate D2E/DX2 analytically ! ! D19 D(11,1,4,16) 3.1469 calculate D2E/DX2 analytically ! ! D20 D(1,2,12,4) -36.6054 calculate D2E/DX2 analytically ! ! D21 D(1,2,12,6) -67.8599 calculate D2E/DX2 analytically ! ! D22 D(1,2,12,8) -94.3091 calculate D2E/DX2 analytically ! ! D23 D(1,2,12,13) 177.3729 calculate D2E/DX2 analytically ! ! D24 D(1,2,12,14) -64.088 calculate D2E/DX2 analytically ! ! D25 D(1,4,6,7) -177.783 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,8) 35.7917 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,15) -67.3485 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,7) -18.0917 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,8) -164.5171 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,15) 92.3428 calculate D2E/DX2 analytically ! ! D31 D(9,4,6,7) -134.0659 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,8) 79.5088 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,15) -23.6313 calculate D2E/DX2 analytically ! ! D34 D(10,4,6,7) -113.6932 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,8) 99.8814 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,15) -3.2587 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,2) 141.0753 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,3) 82.16 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,11) 113.6937 calculate D2E/DX2 analytically ! ! D40 D(6,4,9,2) -96.0846 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,3) -154.9999 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,11) -123.4662 calculate D2E/DX2 analytically ! ! D43 D(14,4,9,2) -118.7047 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,3) -177.62 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,11) -146.0862 calculate D2E/DX2 analytically ! ! D46 D(16,4,9,2) -144.9996 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,3) 156.0851 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,11) -172.3812 calculate D2E/DX2 analytically ! ! D49 D(9,4,10,1) -51.7529 calculate D2E/DX2 analytically ! ! D50 D(1,4,12,2) 28.5613 calculate D2E/DX2 analytically ! ! D51 D(1,4,12,8) 111.3101 calculate D2E/DX2 analytically ! ! D52 D(1,4,12,13) 69.9768 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,2) 138.6227 calculate D2E/DX2 analytically ! ! D54 D(5,4,12,8) -138.6285 calculate D2E/DX2 analytically ! ! D55 D(5,4,12,13) -179.9618 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,2) 97.2244 calculate D2E/DX2 analytically ! ! D57 D(10,4,12,8) 179.9732 calculate D2E/DX2 analytically ! ! D58 D(10,4,12,13) 138.6399 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,2) 179.9522 calculate D2E/DX2 analytically ! ! D60 D(16,4,12,8) -97.299 calculate D2E/DX2 analytically ! ! D61 D(16,4,12,13) -138.6323 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,7) 154.9766 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,8) 96.0632 calculate D2E/DX2 analytically ! ! D64 D(1,4,14,15) 123.5437 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,7) -82.187 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,8) -141.1005 calculate D2E/DX2 analytically ! ! D67 D(5,4,14,15) -113.62 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,7) 177.5421 calculate D2E/DX2 analytically ! ! D69 D(9,4,14,8) 118.6287 calculate D2E/DX2 analytically ! ! D70 D(9,4,14,15) 146.1092 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,7) -156.1674 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,8) 144.9192 calculate D2E/DX2 analytically ! ! D73 D(10,4,14,15) 172.3997 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,2) 172.3872 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,9) 123.5403 calculate D2E/DX2 analytically ! ! D76 D(7,6,12,13) -113.6206 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -156.1789 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) 154.9742 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) -82.1868 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,2) 144.9046 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,9) 96.0577 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,13) -141.1032 calculate D2E/DX2 analytically ! ! D83 D(14,6,16,4) -116.3051 calculate D2E/DX2 analytically ! ! D84 D(6,8,12,14) -51.7064 calculate D2E/DX2 analytically ! ! D85 D(1,9,12,6) 24.7063 calculate D2E/DX2 analytically ! ! D86 D(1,9,12,8) 4.3227 calculate D2E/DX2 analytically ! ! D87 D(1,9,12,13) -91.2461 calculate D2E/DX2 analytically ! ! D88 D(1,9,12,14) 68.4363 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,6) 23.5302 calculate D2E/DX2 analytically ! ! D90 D(3,9,12,8) 3.1466 calculate D2E/DX2 analytically ! ! D91 D(3,9,12,13) -92.4223 calculate D2E/DX2 analytically ! ! D92 D(3,9,12,14) 67.2601 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,6) -79.5808 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,8) -99.9644 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) 164.4667 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) -35.8508 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,6) 134.0409 calculate D2E/DX2 analytically ! ! D98 D(11,9,12,8) 113.6573 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,13) 18.0884 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,14) 177.7708 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,7) -3.2673 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -113.7174 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 99.8774 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,7) -67.3368 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -177.7869 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 35.808 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,7) 92.3462 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -18.1039 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) -164.5091 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 0.417957 1.357496 1.358589 2 1 0 0.171070 0.326048 1.529185 3 1 0 0.536023 1.930955 2.261312 4 6 0 -0.072507 1.985976 0.220740 5 1 0 -0.040817 3.060594 0.180127 6 6 0 -0.193852 1.287379 -0.973967 7 1 0 -0.542484 1.807114 -1.849234 8 1 0 -0.477143 0.251661 -0.942899 9 6 0 2.351438 1.047424 0.860670 10 1 0 2.635582 2.082978 0.829932 11 1 0 2.699881 0.527078 1.735658 12 6 0 2.230260 0.349368 -0.334487 13 1 0 2.198531 -0.725267 -0.294489 14 6 0 1.739826 0.978550 -1.471859 15 1 0 1.622206 0.405907 -2.375173 16 1 0 1.986894 2.010147 -1.641279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.075966 1.801367 0.000000 4 C 1.389331 2.127609 2.130086 0.000000 5 H 2.121270 3.056566 2.437244 1.075852 0.000000 6 C 2.412477 2.706123 3.378452 1.389276 2.121236 7 H 3.378569 3.757185 4.251482 2.130180 2.437455 8 H 2.705720 2.556739 3.756793 2.127354 3.056414 9 C 2.020498 2.391924 2.457265 2.676919 3.199824 10 H 2.392418 3.106377 2.545605 2.777457 2.922515 11 H 2.457428 2.545178 2.632387 3.479870 4.043489 12 C 2.677176 2.777424 3.479946 2.879149 3.573984 13 H 3.200158 2.922610 4.043706 3.574061 4.424102 14 C 3.146803 3.448626 4.036431 2.676631 3.199165 15 H 4.036919 4.166076 5.000255 3.479574 4.042594 16 H 3.447713 4.023090 4.164314 2.776478 2.921056 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074212 1.801429 0.000000 9 C 3.146740 4.036768 3.447748 0.000000 10 H 3.448583 4.165830 4.023147 1.074269 0.000000 11 H 4.036560 5.000288 4.164613 1.076001 1.801471 12 C 2.676774 3.479597 2.776642 1.389377 2.127337 13 H 3.199365 4.042691 2.921311 2.121369 3.056399 14 C 2.020491 2.457208 2.392304 2.412365 2.705620 15 H 2.457324 2.631706 2.546069 3.378461 3.756620 16 H 2.392353 2.546021 3.106684 2.705454 2.555971 11 12 13 14 15 11 H 0.000000 12 C 2.130171 0.000000 13 H 2.437461 1.075847 0.000000 14 C 3.378417 1.389248 2.121227 0.000000 15 H 4.251470 2.130099 2.437407 1.075979 0.000000 16 H 3.756535 2.127233 3.056326 1.074216 1.801440 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 0.977552 1.206036 -0.256484 2 1 0 0.823274 1.278710 -1.317077 3 1 0 1.301583 2.125234 0.199347 4 6 0 1.412502 -0.000521 0.277632 5 1 0 1.804283 -0.000908 1.279612 6 6 0 0.976697 -1.206440 -0.257084 7 1 0 1.300272 -2.126248 0.197904 8 1 0 0.822165 -1.278028 -1.317709 9 6 0 -0.976754 1.206501 0.256448 10 1 0 -0.822975 1.278620 1.317205 11 1 0 -1.300468 2.125973 -0.199137 12 6 0 -1.412593 0.000205 -0.277652 13 1 0 -1.804483 -0.000013 -1.279584 14 6 0 -0.977285 -1.205863 0.257058 15 1 0 -1.301517 -2.125496 -0.197781 16 1 0 -0.822847 -1.277350 1.317708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904931 4.0334603 2.4714868 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 231.7540793538 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: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Chair and Boat\Chair_TS_Guess1.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) = -231.619322381 A.U. after 1 cycles Convg = 0.6735D-09 -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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-12 7.35D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.97D-13 2.76D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.84D-14 7.76D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34109 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87997 0.88840 0.89372 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98265 1.06955 1.07130 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12134 1.14697 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29577 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61266 1.62728 1.67681 Alpha virt. eigenvalues -- 1.77719 1.95838 2.00055 2.28240 2.30797 Alpha virt. eigenvalues -- 2.75393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372954 0.397071 0.387638 0.438459 -0.042376 -0.112807 2 H 0.397071 0.474341 -0.024089 -0.049670 0.002272 0.000555 3 H 0.387638 -0.024089 0.471800 -0.044501 -0.002379 0.003386 4 C 0.438459 -0.049670 -0.044501 5.303661 0.407694 0.438458 5 H -0.042376 0.002272 -0.002379 0.407694 0.468715 -0.042382 6 C -0.112807 0.000555 0.003386 0.438458 -0.042382 5.373119 7 H 0.003384 -0.000042 -0.000062 -0.044480 -0.002377 0.387636 8 H 0.000554 0.001851 -0.000042 -0.049714 0.002274 0.397081 9 C 0.093367 -0.021015 -0.010539 -0.055788 0.000219 -0.018445 10 H -0.020996 0.000959 -0.000564 -0.006382 0.000397 0.000460 11 H -0.010542 -0.000564 -0.000291 0.001083 -0.000016 0.000187 12 C -0.055752 -0.006379 0.001083 -0.052649 0.000010 -0.055811 13 H 0.000219 0.000396 -0.000016 0.000010 0.000004 0.000214 14 C -0.018438 0.000460 0.000187 -0.055823 0.000215 0.093292 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010542 16 H 0.000461 -0.000005 -0.000011 -0.006394 0.000399 -0.021002 7 8 9 10 11 12 1 C 0.003384 0.000554 0.093367 -0.020996 -0.010542 -0.055752 2 H -0.000042 0.001851 -0.021015 0.000959 -0.000564 -0.006379 3 H -0.000062 -0.000042 -0.010539 -0.000564 -0.000291 0.001083 4 C -0.044480 -0.049714 -0.055788 -0.006382 0.001083 -0.052649 5 H -0.002377 0.002274 0.000219 0.000397 -0.000016 0.000010 6 C 0.387636 0.397081 -0.018445 0.000460 0.000187 -0.055811 7 H 0.471751 -0.024080 0.000187 -0.000011 0.000000 0.001083 8 H -0.024080 0.474360 0.000461 -0.000005 -0.000011 -0.006388 9 C 0.000187 0.000461 5.373081 0.397071 0.387634 0.438437 10 H -0.000011 -0.000005 0.397071 0.474432 -0.024086 -0.049730 11 H 0.000000 -0.000011 0.387634 -0.024086 0.471817 -0.044486 12 C 0.001083 -0.006388 0.438437 -0.049730 -0.044486 5.303721 13 H -0.000016 0.000398 -0.042368 0.002274 -0.002379 0.407688 14 C -0.010544 -0.020995 -0.112854 0.000551 0.003387 0.438452 15 H -0.000292 -0.000562 0.003386 -0.000042 -0.000062 -0.044484 16 H -0.000562 0.000959 0.000553 0.001855 -0.000042 -0.049733 13 14 15 16 1 C 0.000219 -0.018438 0.000187 0.000461 2 H 0.000396 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055823 0.001083 -0.006394 5 H 0.000004 0.000215 -0.000016 0.000399 6 C 0.000214 0.093292 -0.010542 -0.021002 7 H -0.000016 -0.010544 -0.000292 -0.000562 8 H 0.000398 -0.020995 -0.000562 0.000959 9 C -0.042368 -0.112854 0.003386 0.000553 10 H 0.002274 0.000551 -0.000042 0.001855 11 H -0.002379 0.003387 -0.000062 -0.000042 12 C 0.407688 0.438452 -0.044484 -0.049733 13 H 0.468749 -0.042390 -0.002379 0.002275 14 C -0.042390 5.373159 0.387643 0.397083 15 H -0.002379 0.387643 0.471756 -0.024079 16 H 0.002275 0.397083 -0.024079 0.474402 Mulliken atomic charges: 1 1 C -0.433383 2 H 0.223869 3 H 0.218402 4 C -0.225047 5 H 0.207349 6 C -0.433399 7 H 0.218425 8 H 0.223858 9 C -0.433386 10 H 0.223817 11 H 0.218373 12 C -0.225064 13 H 0.207320 14 C -0.433387 15 H 0.218414 16 H 0.223839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008888 4 C -0.017698 6 C 0.008884 9 C 0.008803 12 C -0.017744 14 C 0.008867 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084160 2 H -0.009678 3 H 0.017995 4 C -0.212408 5 H 0.027460 6 C 0.084146 7 H 0.018049 8 H -0.009704 9 C 0.084284 10 H -0.009763 11 H 0.017956 12 C -0.212511 13 H 0.027451 14 C 0.084272 15 H 0.018030 16 H -0.009738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092477 2 H 0.000000 3 H 0.000000 4 C -0.184948 5 H 0.000000 6 C 0.092491 7 H 0.000000 8 H 0.000000 9 C 0.092477 10 H 0.000000 11 H 0.000000 12 C -0.185060 13 H 0.000000 14 C 0.092563 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0006 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3738 YY= -35.6423 ZZ= -36.8766 XY= 0.0024 XZ= 2.0259 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4096 YY= 3.3220 ZZ= 2.0876 XY= 0.0024 XZ= 2.0259 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.0056 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.0020 XXZ= 0.0010 XZZ= -0.0004 YZZ= 0.0022 YYZ= -0.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6681 YYYY= -308.2439 ZZZZ= -86.4944 XXXY= 0.0177 XXXZ= 13.2405 YYYX= 0.0047 YYYZ= -0.0054 ZZZX= 2.6553 ZZZY= -0.0014 XXYY= -111.4832 XXZZ= -73.4672 YYZZ= -68.8254 XXYZ= -0.0001 YYXZ= 4.0241 ZZXY= 0.0002 N-N= 2.317540793538D+02 E-N=-1.001848664090D+03 KE= 2.312263345522D+02 Exact polarizability: 64.167 0.002 70.943 5.804 -0.002 49.763 Approx polarizability: 63.875 0.002 69.193 7.401 -0.003 45.875 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 --- -818.0147 0.0007 0.0007 0.0009 3.0912 3.5410 Low frequencies --- 4.4032 209.5614 395.9025 ****** 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 -- -818.0147 209.5614 395.9025 Red. masses -- 9.8837 2.2188 6.7641 Frc consts -- 3.8967 0.0574 0.6246 IR Inten -- 5.8652 1.5739 0.0000 Raman Activ -- 0.0000 0.0000 16.9064 Depolar (P) -- 0.4763 0.3501 0.3839 Depolar (U) -- 0.6452 0.5186 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1871 422.0189 497.0160 Red. masses -- 4.3764 1.9979 1.8037 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3524 0.0000 Raman Activ -- 17.2195 0.0000 3.8789 Depolar (P) -- 0.7500 0.7372 0.5424 Depolar (U) -- 0.8571 0.8487 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0626 574.8273 876.0964 Red. masses -- 1.5772 2.6373 1.6031 Frc consts -- 0.2591 0.5134 0.7250 IR Inten -- 1.2913 0.0000 171.7123 Raman Activ -- 0.0000 36.2137 0.0032 Depolar (P) -- 0.6677 0.7495 0.7140 Depolar (U) -- 0.8008 0.8568 0.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.37 0.03 -0.12 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.5554 905.1550 909.5652 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6298 0.5704 0.5580 IR Inten -- 0.0569 30.2314 0.0010 Raman Activ -- 9.7514 0.0001 0.7408 Depolar (P) -- 0.7222 0.7406 0.7500 Depolar (U) -- 0.8387 0.8510 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 3 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.20 -0.11 0.25 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 11 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.30 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0877 1087.0755 1097.0753 Red. masses -- 1.2974 1.9475 1.2734 Frc consts -- 0.7939 1.3559 0.9030 IR Inten -- 3.4810 0.0001 38.4155 Raman Activ -- 0.0000 36.4392 0.0001 Depolar (P) -- 0.1699 0.1281 0.1653 Depolar (U) -- 0.2905 0.2271 0.2837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3681 1135.2921 1137.2356 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2932 0.7819 IR Inten -- 0.0002 4.3129 2.7757 Raman Activ -- 3.5585 0.0000 0.0000 Depolar (P) -- 0.7500 0.7440 0.6443 Depolar (U) -- 0.8571 0.8532 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8886 1221.9097 1247.3174 Red. masses -- 1.2574 1.1709 1.2330 Frc consts -- 1.0053 1.0300 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9891 12.6061 7.7151 Depolar (P) -- 0.6647 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.0937 1367.7678 1391.4526 Red. masses -- 1.3422 1.4597 1.8719 Frc consts -- 1.2697 1.6089 2.1354 IR Inten -- 6.1952 2.9462 0.0000 Raman Activ -- 0.0001 0.0002 23.8863 Depolar (P) -- 0.2557 0.4316 0.2108 Depolar (U) -- 0.4073 0.6029 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8078 1414.3177 1575.1950 Red. masses -- 1.3661 1.9612 1.4009 Frc consts -- 1.6042 2.3114 2.0479 IR Inten -- 0.0009 1.1691 4.9083 Raman Activ -- 26.0968 0.0206 0.0000 Depolar (P) -- 0.7500 0.7432 0.6032 Depolar (U) -- 0.8571 0.8527 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 2 1 0.08 -0.21 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 10 1 0.08 0.21 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9525 1677.6656 1679.4387 Red. masses -- 1.2443 1.4316 1.2230 Frc consts -- 1.8908 2.3741 2.0324 IR Inten -- 0.0000 0.1992 11.5242 Raman Activ -- 18.3098 0.0007 0.0001 Depolar (P) -- 0.7500 0.7473 0.7500 Depolar (U) -- 0.8571 0.8554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6882 1731.8765 3299.2732 Red. masses -- 1.2185 2.5148 1.0604 Frc consts -- 2.0278 4.4442 6.8011 IR Inten -- 0.0000 0.0000 18.8328 Raman Activ -- 18.7583 3.3278 0.4348 Depolar (P) -- 0.7471 0.7500 0.6616 Depolar (U) -- 0.8552 0.8571 0.7964 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 2 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.27 3 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.34 -0.18 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 6 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.29 -0.15 8 1 0.07 -0.33 0.05 -0.04 0.32 -0.06 0.04 0.01 0.23 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.29 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.12 0.36 -0.19 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.10 -0.29 -0.15 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.22 34 35 36 A A A Frequencies -- 3299.7857 3304.0681 3306.1541 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7931 6.8402 6.8078 IR Inten -- 0.1599 0.0141 42.1482 Raman Activ -- 48.4031 148.3675 0.0494 Depolar (P) -- 0.7485 0.2709 0.5370 Depolar (U) -- 0.8561 0.4264 0.6987 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.29 0.04 -0.01 0.24 -0.06 0.02 -0.34 3 1 -0.09 -0.28 -0.15 -0.11 -0.31 -0.16 0.11 0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.01 0.00 -0.03 0.15 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.12 -0.35 0.18 -0.10 0.29 -0.15 -0.11 0.32 -0.16 8 1 -0.06 -0.01 -0.34 0.04 0.01 0.22 0.06 0.02 0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.05 0.01 0.31 -0.04 -0.01 -0.22 0.05 0.01 0.32 11 1 -0.10 0.30 -0.16 0.10 -0.29 0.15 -0.10 0.30 -0.15 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.01 0.00 -0.02 -0.14 0.00 -0.35 -0.01 0.00 -0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.35 0.18 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9249 3319.5202 3372.5842 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0506 7.0347 7.4697 IR Inten -- 26.5989 0.0035 6.2364 Raman Activ -- 0.0243 320.6424 0.0635 Depolar (P) -- 0.2875 0.1407 0.6467 Depolar (U) -- 0.4466 0.2468 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.35 3 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.38 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.15 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1785 3378.6155 3383.0986 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4936 7.4899 7.4999 IR Inten -- 0.0238 0.0060 43.2554 Raman Activ -- 122.2611 95.6083 0.0636 Depolar (P) -- 0.6498 0.7389 0.7084 Depolar (U) -- 0.7877 0.8499 0.8293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 2 1 0.04 -0.02 0.22 0.07 -0.03 0.46 -0.06 0.03 -0.37 3 1 0.06 0.18 0.09 0.12 0.35 0.17 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.02 0.00 0.05 -0.07 0.00 -0.16 6 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 7 1 0.12 -0.35 0.17 -0.06 0.19 -0.09 -0.09 0.28 -0.13 8 1 0.07 0.03 0.44 -0.04 -0.02 -0.26 -0.06 -0.03 -0.37 9 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 10 1 -0.07 -0.03 -0.44 0.04 0.02 0.26 -0.05 -0.03 -0.35 11 1 -0.12 0.35 -0.17 0.06 -0.19 0.09 -0.09 0.26 -0.12 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 -0.02 0.00 -0.04 -0.06 0.00 -0.16 14 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 15 1 -0.07 -0.21 -0.10 -0.12 -0.34 -0.16 -0.09 -0.27 -0.13 16 1 -0.04 0.02 -0.25 -0.07 0.03 -0.45 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.14757 447.44241 730.22490 X 0.99990 0.00015 0.01382 Y -0.00015 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11861 Rotational constants (GHZ): 4.59049 4.03346 2.47149 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.1 (Joules/Mol) 95.77081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.61 603.12 607.19 715.09 (Kelvin) 759.76 827.05 1260.51 1261.17 1302.31 1308.66 1466.24 1564.06 1578.44 1593.25 1633.43 1636.23 1676.01 1758.05 1794.61 1823.06 1967.91 2001.99 2031.27 2034.89 2266.35 2310.60 2413.78 2416.33 2418.13 2491.78 4746.91 4747.65 4753.81 4756.81 4772.31 4776.04 4852.39 4860.44 4861.07 4867.52 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815559D-57 -57.088545 -131.451232 Total V=0 0.129379D+14 13.111863 30.191181 Vib (Bot) 0.217489D-69 -69.662563 -160.403979 Vib (Bot) 1 0.947938D+00 -0.023220 -0.053466 Vib (Bot) 2 0.451549D+00 -0.345295 -0.795072 Vib (Bot) 3 0.419141D+00 -0.377640 -0.869548 Vib (Bot) 4 0.415427D+00 -0.381505 -0.878448 Vib (Bot) 5 0.331555D+00 -0.479445 -1.103963 Vib (Bot) 6 0.303406D+00 -0.517976 -1.192683 Vib (Bot) 7 0.266464D+00 -0.574361 -1.322516 Vib (V=0) 0.345020D+01 0.537845 1.238433 Vib (V=0) 1 0.157172D+01 0.196375 0.452171 Vib (V=0) 2 0.117372D+01 0.069564 0.160177 Vib (V=0) 3 0.115244D+01 0.061619 0.141882 Vib (V=0) 4 0.115006D+01 0.060721 0.139815 Vib (V=0) 5 0.109994D+01 0.041369 0.095256 Vib (V=0) 6 0.108485D+01 0.035372 0.081446 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128298D+06 5.108221 11.762114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060421 0.000016972 -0.000048348 2 1 -0.000047664 -0.000006606 -0.000032266 3 1 0.000008531 0.000009773 0.000020542 4 6 0.000000104 -0.000064831 0.000019285 5 1 -0.000006436 -0.000003054 0.000003812 6 6 0.000012782 0.000032827 0.000013878 7 1 0.000008528 0.000006104 0.000000230 8 1 -0.000006731 -0.000016297 0.000012616 9 6 0.000039032 -0.000006413 -0.000067699 10 1 -0.000024052 -0.000011874 0.000004568 11 1 -0.000017837 0.000006521 0.000008040 12 6 -0.000037880 0.000044944 0.000085335 13 1 0.000002539 -0.000001815 0.000003596 14 6 0.000033661 -0.000021282 -0.000009459 15 1 -0.000020758 -0.000004085 -0.000010019 16 1 -0.000004238 0.000019117 -0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085335 RMS 0.000027978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035333 RMS 0.000006288 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 --- -0.02912 0.00178 0.00581 0.00651 0.00711 Eigenvalues --- 0.00788 0.00865 0.00902 0.01203 0.01292 Eigenvalues --- 0.01483 0.01570 0.01619 0.01704 0.01839 Eigenvalues --- 0.01990 0.02115 0.02267 0.02344 0.02706 Eigenvalues --- 0.03200 0.03815 0.04401 0.04783 0.06281 Eigenvalues --- 0.06851 0.07120 0.09309 0.20877 0.22775 Eigenvalues --- 0.23977 0.26311 0.26403 0.27775 0.27975 Eigenvalues --- 0.29044 0.29718 0.32577 0.33359 0.33930 Eigenvalues --- 0.38952 0.39051 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R23 R6 1 0.31501 -0.30553 -0.20943 0.20620 -0.20048 R21 R7 R25 D103 D32 1 0.19913 -0.14158 0.13102 -0.12101 -0.11978 Angle between quadratic step and forces= 70.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028854 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R2 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R3 2.62545 -0.00003 0.00000 -0.00012 -0.00012 2.62534 R4 3.81819 0.00000 0.00000 -0.00013 -0.00013 3.81806 R5 4.52101 -0.00001 0.00000 -0.00031 -0.00031 4.52070 R6 4.64387 0.00000 0.00000 -0.00056 -0.00056 4.64331 R7 4.52008 0.00001 0.00000 0.00062 0.00062 4.52070 R8 5.24857 -0.00002 0.00000 -0.00104 -0.00104 5.24753 R9 4.64356 0.00001 0.00000 -0.00025 -0.00025 4.64331 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R12 5.05864 -0.00001 0.00000 -0.00030 -0.00030 5.05834 R13 5.24863 -0.00001 0.00000 -0.00110 -0.00110 5.24753 R14 5.44080 -0.00001 0.00000 -0.00026 -0.00026 5.44054 R15 5.05810 -0.00001 0.00000 0.00024 0.00024 5.05834 R16 5.24678 0.00000 0.00000 0.00075 0.00075 5.24753 R17 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R18 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R19 5.05837 0.00000 0.00000 -0.00003 -0.00003 5.05834 R20 3.81818 0.00000 0.00000 -0.00011 -0.00011 3.81806 R21 4.64367 0.00000 0.00000 -0.00036 -0.00036 4.64331 R22 4.52089 0.00000 0.00000 -0.00019 -0.00019 4.52070 R23 4.64345 0.00000 0.00000 -0.00014 -0.00014 4.64331 R24 5.24709 0.00000 0.00000 0.00044 0.00044 5.24753 R25 4.52080 0.00000 0.00000 -0.00010 -0.00010 4.52070 R26 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R27 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R28 2.62554 -0.00004 0.00000 -0.00020 -0.00020 2.62534 R29 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R30 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R31 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R32 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 A1 1.98639 0.00000 0.00000 0.00013 0.00013 1.98651 A2 2.07519 -0.00001 0.00000 -0.00045 -0.00045 2.07474 A3 2.14040 0.00000 0.00000 0.00052 0.00052 2.14092 A4 1.43496 0.00001 0.00000 0.00073 0.00073 1.43568 A5 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A6 1.49278 0.00000 0.00000 0.00020 0.00020 1.49297 A7 1.52025 -0.00001 0.00000 -0.00044 -0.00044 1.51981 A8 2.22224 0.00001 0.00000 0.00003 0.00003 2.22228 A9 0.76069 0.00000 0.00000 0.00008 0.00008 0.76077 A10 1.28177 0.00000 0.00000 0.00008 0.00008 1.28185 A11 2.06276 0.00000 0.00000 0.00006 0.00006 2.06283 A12 2.10326 0.00000 0.00000 -0.00011 -0.00011 2.10314 A13 1.17932 0.00000 0.00000 -0.00021 -0.00021 1.17911 A14 1.67962 0.00000 0.00000 -0.00019 -0.00019 1.67943 A15 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A16 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A17 1.90981 0.00000 0.00000 -0.00019 -0.00019 1.90962 A18 1.51544 0.00000 0.00000 -0.00024 -0.00024 1.51520 A19 2.13761 0.00000 0.00000 0.00006 0.00006 2.13767 A20 1.90936 0.00000 0.00000 0.00026 0.00026 1.90962 A21 1.51491 0.00000 0.00000 0.00029 0.00029 1.51520 A22 1.67937 0.00000 0.00000 0.00006 0.00006 1.67943 A23 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A24 0.93490 0.00000 0.00000 -0.00001 -0.00001 0.93489 A25 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A26 0.77033 0.00000 0.00000 0.00008 0.00008 0.77041 A27 1.03754 0.00000 0.00000 0.00007 0.00007 1.03761 A28 0.95646 0.00000 0.00000 0.00005 0.00005 0.95651 A29 0.77041 0.00001 0.00000 0.00000 0.00000 0.77041 A30 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A31 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A32 2.22205 0.00001 0.00000 0.00023 0.00023 2.22228 A33 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A34 2.28766 0.00000 0.00000 -0.00003 -0.00003 2.28763 A35 1.51966 0.00000 0.00000 0.00015 0.00015 1.51981 A36 1.49324 0.00000 0.00000 -0.00026 -0.00026 1.49297 A37 1.43592 0.00000 0.00000 -0.00024 -0.00024 1.43568 A38 2.14094 0.00000 0.00000 -0.00002 -0.00002 2.14092 A39 0.85163 0.00001 0.00000 0.00006 0.00006 0.85169 A40 0.85926 0.00000 0.00000 0.00004 0.00004 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0.00001 0.00000 0.00006 0.00006 2.07707 A79 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A80 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 -2.31220 0.00001 0.00000 0.00005 0.00005 -2.31215 D2 1.38639 0.00001 0.00000 0.00022 0.00022 1.38661 D3 -0.55894 0.00001 0.00000 0.00069 0.00069 -0.55825 D4 -0.85772 0.00000 0.00000 -0.00013 -0.00013 -0.85785 D5 2.87102 -0.00001 0.00000 0.00001 0.00001 2.87103 D6 -0.62502 -0.00001 0.00000 -0.00001 -0.00001 -0.62503 D7 -1.38818 -0.00001 0.00000 -0.00001 -0.00001 -1.38819 D8 -1.38842 -0.00001 0.00000 0.00023 0.00023 -1.38819 D9 -1.74425 -0.00001 0.00000 0.00037 0.00037 -1.74388 D10 0.31534 0.00000 0.00000 0.00023 0.00023 0.31556 D11 3.10248 0.00000 0.00000 0.00020 0.00020 3.10268 D12 2.33932 0.00000 0.00000 0.00020 0.00020 2.33952 D13 2.33908 0.00000 0.00000 0.00045 0.00045 2.33952 D14 1.98325 0.00000 0.00000 0.00059 0.00059 1.98384 D15 -1.61299 0.00000 0.00000 0.00068 0.00068 -1.61230 D16 1.17416 0.00000 0.00000 0.00066 0.00066 1.17482 D17 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-2.41952 -0.00001 0.00000 -0.00012 -0.00012 -2.41965 D55 -3.14093 0.00000 0.00000 -0.00067 -0.00067 -3.14159 D56 1.69689 0.00001 0.00000 0.00082 0.00082 1.69770 D57 3.14113 0.00000 0.00000 0.00047 0.00047 3.14159 D58 2.41972 0.00000 0.00000 -0.00008 -0.00008 2.41965 D59 3.14076 0.00001 0.00000 0.00083 0.00083 3.14159 D60 -1.69819 0.00000 0.00000 0.00048 0.00048 -1.69770 D61 -2.41959 0.00000 0.00000 -0.00006 -0.00006 -2.41965 D62 2.70485 0.00000 0.00000 0.00011 0.00011 2.70496 D63 1.67662 0.00000 0.00000 0.00001 0.00001 1.67663 D64 2.15624 0.00000 0.00000 -0.00069 -0.00069 2.15555 D65 -1.43443 0.00000 0.00000 0.00019 0.00019 -1.43425 D66 -2.46267 0.00000 0.00000 0.00009 0.00009 -2.46258 D67 -1.98304 0.00000 0.00000 -0.00062 -0.00062 -1.98366 D68 3.09870 0.00000 0.00000 0.00061 0.00061 3.09930 D69 2.07046 0.00000 0.00000 0.00051 0.00051 2.07097 D70 2.55009 0.00000 0.00000 -0.00019 -0.00019 2.54989 D71 -2.72564 0.00000 0.00000 0.00065 0.00065 -2.72499 D72 2.52932 0.00000 0.00000 0.00055 0.00055 2.52986 D73 3.00894 0.00000 0.00000 -0.00015 -0.00015 3.00879 D74 3.00872 0.00001 0.00000 0.00006 0.00006 3.00879 D75 2.15619 0.00000 0.00000 -0.00063 -0.00063 2.15555 D76 -1.98305 0.00000 0.00000 -0.00060 -0.00060 -1.98366 D77 -2.72584 0.00001 0.00000 0.00085 0.00085 -2.72499 D78 2.70481 0.00000 0.00000 0.00016 0.00016 2.70496 D79 -1.43443 0.00000 0.00000 0.00018 0.00018 -1.43425 D80 2.52906 0.00001 0.00000 0.00080 0.00080 2.52986 D81 1.67652 0.00000 0.00000 0.00011 0.00011 1.67663 D82 -2.46272 0.00000 0.00000 0.00013 0.00013 -2.46258 D83 -2.02991 0.00000 0.00000 0.00050 0.00050 -2.02941 D84 -0.90245 0.00000 0.00000 -0.00037 -0.00037 -0.90281 D85 0.43121 0.00000 0.00000 0.00051 0.00051 0.43171 D86 0.07545 0.00000 0.00000 0.00058 0.00058 0.07603 D87 -1.59255 0.00000 0.00000 0.00030 0.00030 -1.59224 D88 1.19444 0.00000 0.00000 0.00044 0.00044 1.19487 D89 0.41068 0.00000 0.00000 0.00098 0.00098 0.41166 D90 0.05492 0.00000 0.00000 0.00105 0.00105 0.05597 D91 -1.61307 0.00000 0.00000 0.00077 0.00077 -1.61230 D92 1.17391 0.00001 0.00000 0.00091 0.00090 1.17482 D93 -1.38895 0.00000 0.00000 0.00076 0.00076 -1.38819 D94 -1.74471 0.00000 0.00000 0.00083 0.00083 -1.74388 D95 2.87049 0.00000 0.00000 0.00055 0.00055 2.87103 D96 -0.62571 0.00000 0.00000 0.00068 0.00068 -0.62503 D97 2.33945 -0.00001 0.00000 0.00007 0.00007 2.33952 D98 1.98369 -0.00001 0.00000 0.00015 0.00015 1.98384 D99 0.31570 -0.00001 0.00000 -0.00014 -0.00014 0.31556 D100 3.10269 0.00000 0.00000 0.00000 0.00000 3.10268 D101 -0.05703 0.00001 0.00000 0.00105 0.00105 -0.05597 D102 -1.98474 0.00001 0.00000 0.00090 0.00090 -1.98384 D103 1.74319 0.00000 0.00000 0.00069 0.00069 1.74388 D104 -1.17525 0.00000 0.00000 0.00043 0.00043 -1.17482 D105 -3.10297 0.00000 0.00000 0.00028 0.00028 -3.10268 D106 0.62497 -0.00001 0.00000 0.00006 0.00006 0.62503 D107 1.61174 0.00000 0.00000 0.00056 0.00056 1.61230 D108 -0.31597 0.00001 0.00000 0.00041 0.00041 -0.31556 D109 -2.87123 -0.00001 0.00000 0.00019 0.00019 -2.87103 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-9.677266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3924 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4574 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3919 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7774 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7775 -DE/DX = 0.0 ! ! R14 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6766 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7765 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3924 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8999 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.636 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2171 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.997 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5298 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1038 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.3252 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5843 -DE/DX = 0.0 ! ! A10 A(1,2,12) 73.4399 -DE/DX = 0.0 ! ! A11 A(1,4,5) 118.1877 -DE/DX = 0.0 ! ! A12 A(1,4,6) 120.5077 -DE/DX = 0.0 ! ! A13 A(1,4,12) 67.5703 -DE/DX = 0.0 ! ! A14 A(1,4,14) 96.2352 -DE/DX = 0.0 ! ! A15 A(1,4,16) 106.9381 -DE/DX = 0.0 ! ! A16 A(5,4,6) 118.189 -DE/DX = 0.0 ! ! A17 A(5,4,9) 109.4242 -DE/DX = 0.0 ! ! A18 A(5,4,10) 86.8285 -DE/DX = 0.0 ! ! A19 A(5,4,12) 122.4758 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.3981 -DE/DX = 0.0 ! ! A21 A(5,4,16) 86.7977 -DE/DX = 0.0 ! ! A22 A(6,4,9) 96.2209 -DE/DX = 0.0 ! ! A23 A(6,4,10) 106.9383 -DE/DX = 0.0 ! ! A24 A(9,4,14) 53.5657 -DE/DX = 0.0 ! ! A25 A(9,4,16) 59.4517 -DE/DX = 0.0 ! ! A26 A(10,4,12) 44.1365 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.4466 -DE/DX = 0.0 ! ! A28 A(10,4,16) 54.8012 -DE/DX = 0.0 ! ! A29 A(12,4,16) 44.1414 -DE/DX = 0.0 ! ! A30 A(4,6,7) 119.0083 -DE/DX = 0.0 ! ! A31 A(4,6,8) 118.8811 -DE/DX = 0.0 ! ! A32 A(4,6,15) 127.3141 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8158 -DE/DX = 0.0 ! ! A34 A(7,6,12) 131.0733 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.0698 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5562 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2722 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6667 -DE/DX = 0.0 ! ! A39 A(12,6,15) 48.7947 -DE/DX = 0.0 ! ! A40 A(12,6,16) 49.2318 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5851 -DE/DX = 0.0 ! ! A42 A(1,9,12) 101.8662 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5876 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2426 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6716 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5303 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7931 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2484 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.1116 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3394 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0849 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8146 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8667 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9985 -DE/DX = 0.0 ! ! A55 A(2,12,4) 44.1427 -DE/DX = 0.0 ! ! A56 A(2,12,6) 59.4576 -DE/DX = 0.0 ! ! A57 A(2,12,8) 54.8176 -DE/DX = 0.0 ! ! A58 A(2,12,13) 86.8357 -DE/DX = 0.0 ! ! A59 A(2,12,14) 106.9432 -DE/DX = 0.0 ! ! A60 A(4,12,8) 44.1428 -DE/DX = 0.0 ! ! A61 A(4,12,13) 122.4821 -DE/DX = 0.0 ! ! A62 A(6,12,9) 96.2246 -DE/DX = 0.0 ! ! A63 A(6,12,13) 109.4027 -DE/DX = 0.0 ! ! A64 A(8,12,9) 106.9304 -DE/DX = 0.0 ! ! A65 A(8,12,13) 86.8036 -DE/DX = 0.0 ! ! A66 A(9,12,13) 118.1933 -DE/DX = 0.0 ! ! A67 A(9,12,14) 120.4972 -DE/DX = 0.0 ! ! A68 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A69 A(4,14,7) 48.7994 -DE/DX = 0.0 ! ! A70 A(4,14,8) 49.2371 -DE/DX = 0.0 ! ! A71 A(4,14,15) 131.0852 -DE/DX = 0.0 ! ! A72 A(7,14,8) 43.5865 -DE/DX = 0.0 ! ! A73 A(7,14,12) 127.3256 -DE/DX = 0.0 ! ! A74 A(7,14,15) 87.0761 -DE/DX = 0.0 ! ! A75 A(7,14,16) 82.2753 -DE/DX = 0.0 ! ! A76 A(8,14,15) 85.5618 -DE/DX = 0.0 ! ! A77 A(8,14,16) 122.6703 -DE/DX = 0.0 ! ! A78 A(12,14,15) 119.0043 -DE/DX = 0.0 ! ! A79 A(12,14,16) 118.8719 -DE/DX = 0.0 ! ! A80 A(15,14,16) 113.8177 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -132.4792 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 79.4343 -DE/DX = 0.0 ! ! D3 D(10,1,2,12) -32.0252 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -49.1437 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 164.4975 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -35.8109 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) -79.5367 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -79.5507 -DE/DX = 0.0 ! ! D9 D(2,1,4,16) -99.9381 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 18.0675 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) 177.759 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) 134.0332 -DE/DX = 0.0 ! ! D13 D(3,1,4,14) 134.0192 -DE/DX = 0.0 ! ! D14 D(3,1,4,16) 113.6318 -DE/DX = 0.0 ! ! D15 D(11,1,4,5) -92.4174 -DE/DX = 0.0 ! ! D16 D(11,1,4,6) 67.2741 -DE/DX = 0.0 ! ! D17 D(11,1,4,12) 23.5484 -DE/DX = 0.0 ! ! D18 D(11,1,4,14) 23.5344 -DE/DX = 0.0 ! ! D19 D(11,1,4,16) 3.1469 -DE/DX = 0.0 ! ! D20 D(1,2,12,4) -36.6054 -DE/DX = 0.0 ! ! D21 D(1,2,12,6) -67.8599 -DE/DX = 0.0 ! ! D22 D(1,2,12,8) -94.3091 -DE/DX = 0.0 ! ! D23 D(1,2,12,13) 177.3729 -DE/DX = 0.0 ! ! D24 D(1,2,12,14) -64.088 -DE/DX = 0.0 ! ! D25 D(1,4,6,7) -177.783 -DE/DX = 0.0 ! ! D26 D(1,4,6,8) 35.7917 -DE/DX = 0.0 ! ! D27 D(1,4,6,15) -67.3485 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) -18.0917 -DE/DX = 0.0 ! ! D29 D(5,4,6,8) -164.5171 -DE/DX = 0.0 ! ! D30 D(5,4,6,15) 92.3428 -DE/DX = 0.0 ! ! D31 D(9,4,6,7) -134.0659 -DE/DX = 0.0 ! ! D32 D(9,4,6,8) 79.5088 -DE/DX = 0.0 ! ! D33 D(9,4,6,15) -23.6313 -DE/DX = 0.0 ! ! D34 D(10,4,6,7) -113.6932 -DE/DX = 0.0 ! ! D35 D(10,4,6,8) 99.8814 -DE/DX = 0.0 ! ! D36 D(10,4,6,15) -3.2587 -DE/DX = 0.0 ! ! D37 D(5,4,9,2) 141.0753 -DE/DX = 0.0 ! ! D38 D(5,4,9,3) 82.16 -DE/DX = 0.0 ! ! D39 D(5,4,9,11) 113.6937 -DE/DX = 0.0 ! ! D40 D(6,4,9,2) -96.0846 -DE/DX = 0.0 ! ! D41 D(6,4,9,3) -154.9999 -DE/DX = 0.0 ! ! D42 D(6,4,9,11) -123.4662 -DE/DX = 0.0 ! ! D43 D(14,4,9,2) -118.7047 -DE/DX = 0.0 ! ! D44 D(14,4,9,3) -177.62 -DE/DX = 0.0 ! ! D45 D(14,4,9,11) -146.0862 -DE/DX = 0.0 ! ! D46 D(16,4,9,2) -144.9996 -DE/DX = 0.0 ! ! D47 D(16,4,9,3) 156.0851 -DE/DX = 0.0 ! ! D48 D(16,4,9,11) -172.3812 -DE/DX = 0.0 ! ! D49 D(9,4,10,1) -51.7529 -DE/DX = 0.0 ! ! D50 D(1,4,12,2) 28.5613 -DE/DX = 0.0 ! ! D51 D(1,4,12,8) 111.3101 -DE/DX = 0.0 ! ! D52 D(1,4,12,13) 69.9768 -DE/DX = 0.0 ! ! D53 D(5,4,12,2) 138.6227 -DE/DX = 0.0 ! ! D54 D(5,4,12,8) -138.6285 -DE/DX = 0.0 ! ! D55 D(5,4,12,13) -179.9618 -DE/DX = 0.0 ! ! D56 D(10,4,12,2) 97.2244 -DE/DX = 0.0 ! ! D57 D(10,4,12,8) 179.9732 -DE/DX = 0.0 ! ! D58 D(10,4,12,13) 138.6399 -DE/DX = 0.0 ! ! D59 D(16,4,12,2) 179.9522 -DE/DX = 0.0 ! ! D60 D(16,4,12,8) -97.299 -DE/DX = 0.0 ! ! D61 D(16,4,12,13) -138.6323 -DE/DX = 0.0 ! ! D62 D(1,4,14,7) 154.9766 -DE/DX = 0.0 ! ! D63 D(1,4,14,8) 96.0632 -DE/DX = 0.0 ! ! D64 D(1,4,14,15) 123.5437 -DE/DX = 0.0 ! ! D65 D(5,4,14,7) -82.187 -DE/DX = 0.0 ! ! D66 D(5,4,14,8) -141.1005 -DE/DX = 0.0 ! ! D67 D(5,4,14,15) -113.62 -DE/DX = 0.0 ! ! D68 D(9,4,14,7) 177.5421 -DE/DX = 0.0 ! ! D69 D(9,4,14,8) 118.6287 -DE/DX = 0.0 ! ! D70 D(9,4,14,15) 146.1092 -DE/DX = 0.0 ! ! D71 D(10,4,14,7) -156.1674 -DE/DX = 0.0 ! ! D72 D(10,4,14,8) 144.9192 -DE/DX = 0.0 ! ! D73 D(10,4,14,15) 172.3997 -DE/DX = 0.0 ! ! D74 D(7,6,12,2) 172.3872 -DE/DX = 0.0 ! ! D75 D(7,6,12,9) 123.5403 -DE/DX = 0.0 ! ! D76 D(7,6,12,13) -113.6206 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -156.1789 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) 154.9742 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) -82.1868 -DE/DX = 0.0 ! ! D80 D(16,6,12,2) 144.9046 -DE/DX = 0.0 ! ! D81 D(16,6,12,9) 96.0577 -DE/DX = 0.0 ! ! D82 D(16,6,12,13) -141.1032 -DE/DX = 0.0 ! ! D83 D(14,6,16,4) -116.3051 -DE/DX = 0.0 ! ! D84 D(6,8,12,14) -51.7064 -DE/DX = 0.0 ! ! D85 D(1,9,12,6) 24.7063 -DE/DX = 0.0 ! ! D86 D(1,9,12,8) 4.3227 -DE/DX = 0.0 ! ! D87 D(1,9,12,13) -91.2461 -DE/DX = 0.0 ! ! D88 D(1,9,12,14) 68.4363 -DE/DX = 0.0 ! ! D89 D(3,9,12,6) 23.5302 -DE/DX = 0.0 ! ! D90 D(3,9,12,8) 3.1466 -DE/DX = 0.0 ! ! D91 D(3,9,12,13) -92.4223 -DE/DX = 0.0 ! ! D92 D(3,9,12,14) 67.2601 -DE/DX = 0.0 ! ! D93 D(10,9,12,6) -79.5808 -DE/DX = 0.0 ! ! D94 D(10,9,12,8) -99.9644 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) 164.4667 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) -35.8508 -DE/DX = 0.0 ! ! D97 D(11,9,12,6) 134.0409 -DE/DX = 0.0 ! ! D98 D(11,9,12,8) 113.6573 -DE/DX = 0.0 ! ! D99 D(11,9,12,13) 18.0884 -DE/DX = 0.0 ! ! D100 D(11,9,12,14) 177.7708 -DE/DX = 0.0 ! ! D101 D(2,12,14,7) -3.2673 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -113.7174 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 99.8774 -DE/DX = 0.0 ! ! D104 D(9,12,14,7) -67.3368 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -177.7869 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 35.808 -DE/DX = 0.0 ! ! D107 D(13,12,14,7) 92.3462 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) -18.1039 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) -164.5091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C6H10|RG2010|07-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair_TS_Guess1 _Opt+Freq||0,1|C,0.4179571198,1.357495958,1.3585885474|H,0.1710699555, 0.3260480197,1.5291854833|H,0.5360231862,1.9309545388,2.2613115381|C,- 0.0725066559,1.9859761397,0.2207404954|H,-0.0408168573,3.0605937716,0. 1801266195|C,-0.1938521093,1.2873794656,-0.9739671501|H,-0.5424839536, 1.8071142969,-1.8492343858|H,-0.4771430784,0.251661483,-0.9428990278|C ,2.3514375334,1.0474240823,0.8606701727|H,2.6355822891,2.0829778116,0. 8299319933|H,2.699880892,0.5270777934,1.7356583255|C,2.2302601201,0.34 93678705,-0.3344874031|H,2.1985312531,-0.7252669299,-0.2944885644|C,1. 7398264993,0.9785497997,-1.4718588842|H,1.6222062655,0.4059069324,-2.3 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EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 12:22:02 2013.