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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:\computational labs\module 3\rl_chairtsopt3.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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 opt3 ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.26247 0.66841 -0.01294 H 0.26451 -0.26282 -0.01382 H -1.3324 0.67556 -0.02293 C 0.42054 1.83883 0.00079 H -0.10644 2.77005 0.00167 C 1.96044 1.82853 0.01516 H 2.48742 0.8973 0.01428 H 2.50519 2.74942 0.02603 C -0.04292 0.04112 2.10525 H -0.60923 0.94896 2.11085 H -0.54726 -0.90163 2.06337 C 1.31091 0.08126 2.15101 H 1.87723 -0.82657 2.14541 C 2.03678 1.43813 2.21129 H 1.47047 2.34596 2.21689 H 3.10549 1.47617 2.24759 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,9) 2.22 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.1701 estimate D2E/DX2 ! ! R6 R(1,11) 2.6186 estimate D2E/DX2 ! ! R7 R(1,12) 2.7392 estimate D2E/DX2 ! ! R8 R(2,9) 2.1627 estimate D2E/DX2 ! ! R9 R(2,12) 2.429 estimate D2E/DX2 ! ! R10 R(3,9) 2.568 estimate D2E/DX2 ! ! R11 R(4,5) 1.07 estimate D2E/DX2 ! ! R12 R(4,6) 1.54 estimate D2E/DX2 ! ! R13 R(4,9) 2.8063 estimate D2E/DX2 ! ! R14 R(4,10) 2.5109 estimate D2E/DX2 ! ! R15 R(4,14) 2.7675 estimate D2E/DX2 ! ! R16 R(4,15) 2.5041 estimate D2E/DX2 ! ! R17 R(6,7) 1.07 estimate D2E/DX2 ! ! R18 R(6,8) 1.07 estimate D2E/DX2 ! ! R19 R(6,14) 2.2319 calc D2E/DXDY, step= 0.0026 ! ! R20 R(6,15) 2.3142 estimate D2E/DX2 ! ! R21 R(6,16) 2.5336 estimate D2E/DX2 ! ! R22 R(7,12) 2.5721 estimate D2E/DX2 ! ! R23 R(7,14) 2.307 estimate D2E/DX2 ! ! R24 R(8,14) 2.5912 estimate D2E/DX2 ! ! R25 R(9,10) 1.07 estimate D2E/DX2 ! ! R26 R(9,11) 1.07 estimate D2E/DX2 ! ! R27 R(9,12) 1.3552 estimate D2E/DX2 ! ! R28 R(12,13) 1.07 estimate D2E/DX2 ! ! R29 R(12,14) 1.54 estimate D2E/DX2 ! ! R30 R(14,15) 1.07 estimate D2E/DX2 ! ! R31 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(2,1,10) 101.0702 estimate D2E/DX2 ! ! A4 A(2,1,11) 62.1217 estimate D2E/DX2 ! ! A5 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A6 A(3,1,10) 81.2858 estimate D2E/DX2 ! ! A7 A(3,1,11) 84.4142 estimate D2E/DX2 ! ! A8 A(3,1,12) 125.6742 estimate D2E/DX2 ! ! A9 A(4,1,11) 124.3744 estimate D2E/DX2 ! ! A10 A(4,1,12) 83.548 estimate D2E/DX2 ! ! A11 A(10,1,11) 44.288 estimate D2E/DX2 ! ! A12 A(10,1,12) 49.183 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.1758 estimate D2E/DX2 ! ! A14 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A15 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A16 A(1,4,14) 100.2171 estimate D2E/DX2 ! ! A17 A(1,4,15) 113.2772 estimate D2E/DX2 ! ! A18 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A19 A(5,4,9) 118.3959 estimate D2E/DX2 ! ! A20 A(5,4,10) 96.071 estimate D2E/DX2 ! ! A21 A(5,4,14) 114.3921 estimate D2E/DX2 ! ! A22 A(5,4,15) 91.6915 estimate D2E/DX2 ! ! A23 A(6,4,9) 98.8505 estimate D2E/DX2 ! ! A24 A(6,4,10) 113.5706 estimate D2E/DX2 ! ! A25 A(9,4,14) 53.4675 estimate D2E/DX2 ! ! A26 A(9,4,15) 62.3106 estimate D2E/DX2 ! ! A27 A(10,4,14) 61.117 estimate D2E/DX2 ! ! A28 A(10,4,15) 60.0017 estimate D2E/DX2 ! ! A29 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A30 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A31 A(4,6,16) 117.4565 estimate D2E/DX2 ! ! A32 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A33 A(7,6,15) 107.4366 estimate D2E/DX2 ! ! A34 A(7,6,16) 69.946 estimate D2E/DX2 ! ! A35 A(8,6,15) 84.5891 estimate D2E/DX2 ! ! A36 A(8,6,16) 83.1456 estimate D2E/DX2 ! ! A37 A(15,6,16) 44.6401 estimate D2E/DX2 ! ! A38 A(6,7,12) 92.8751 estimate D2E/DX2 ! ! A39 A(2,9,3) 45.0965 estimate D2E/DX2 ! ! A40 A(2,9,4) 48.0701 estimate D2E/DX2 ! ! A41 A(2,9,10) 101.5138 estimate D2E/DX2 ! ! A42 A(2,9,11) 84.5386 estimate D2E/DX2 ! ! A43 A(3,9,4) 45.8279 estimate D2E/DX2 ! ! A44 A(3,9,10) 61.898 estimate D2E/DX2 ! ! A45 A(3,9,11) 87.0514 estimate D2E/DX2 ! ! A46 A(3,9,12) 121.4871 estimate D2E/DX2 ! ! A47 A(4,9,11) 127.8 estimate D2E/DX2 ! ! A48 A(4,9,12) 80.8725 estimate D2E/DX2 ! ! A49 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A50 A(10,9,12) 120.2269 estimate D2E/DX2 ! ! A51 A(11,9,12) 119.8865 estimate D2E/DX2 ! ! A52 A(1,12,7) 62.5127 estimate D2E/DX2 ! ! A53 A(1,12,13) 118.7993 estimate D2E/DX2 ! ! A54 A(1,12,14) 96.4768 estimate D2E/DX2 ! ! A55 A(2,12,7) 60.1058 estimate D2E/DX2 ! ! A56 A(2,12,13) 95.9208 estimate D2E/DX2 ! ! A57 A(2,12,14) 111.2693 estimate D2E/DX2 ! ! A58 A(7,12,9) 115.995 estimate D2E/DX2 ! ! A59 A(7,12,13) 91.303 estimate D2E/DX2 ! ! A60 A(9,12,13) 120.2269 estimate D2E/DX2 ! ! A61 A(9,12,14) 119.8865 estimate D2E/DX2 ! ! A62 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A63 A(4,14,7) 52.2206 estimate D2E/DX2 ! ! A64 A(4,14,8) 50.1108 estimate D2E/DX2 ! ! A65 A(4,14,12) 79.6908 estimate D2E/DX2 ! ! A66 A(4,14,16) 127.2466 estimate D2E/DX2 ! ! A67 A(6,14,12) 95.7096 estimate D2E/DX2 ! ! A68 A(7,14,8) 43.9619 estimate D2E/DX2 ! ! A69 A(7,14,15) 107.8944 estimate D2E/DX2 ! ! A70 A(7,14,16) 81.1146 estimate D2E/DX2 ! ! A71 A(8,14,12) 119.8727 estimate D2E/DX2 ! ! A72 A(8,14,15) 70.7757 estimate D2E/DX2 ! ! A73 A(8,14,16) 80.2159 estimate D2E/DX2 ! ! A74 A(12,14,15) 119.8865 estimate D2E/DX2 ! ! A75 A(12,14,16) 120.2269 estimate D2E/DX2 ! ! A76 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -53.7948 estimate D2E/DX2 ! ! D4 D(2,1,4,15) -73.2713 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 126.2052 estimate D2E/DX2 ! ! D8 D(3,1,4,15) 106.7287 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -104.899 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 75.101 estimate D2E/DX2 ! ! D11 D(11,1,4,14) 21.3062 estimate D2E/DX2 ! ! D12 D(11,1,4,15) 1.8297 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -127.7285 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 52.2715 estimate D2E/DX2 ! ! D15 D(12,1,4,14) -1.5233 estimate D2E/DX2 ! ! D16 D(12,1,4,15) -20.9998 estimate D2E/DX2 ! ! D17 D(3,1,12,7) -173.9819 estimate D2E/DX2 ! ! D18 D(3,1,12,13) 110.8966 estimate D2E/DX2 ! ! D19 D(3,1,12,14) -119.7075 estimate D2E/DX2 ! ! D20 D(4,1,12,7) -51.5623 estimate D2E/DX2 ! ! D21 D(4,1,12,13) -126.6839 estimate D2E/DX2 ! ! D22 D(4,1,12,14) 2.712 estimate D2E/DX2 ! ! D23 D(10,1,12,7) -144.0335 estimate D2E/DX2 ! ! D24 D(10,1,12,13) 140.845 estimate D2E/DX2 ! ! D25 D(10,1,12,14) -89.7591 estimate D2E/DX2 ! ! D26 D(11,1,12,7) 154.7884 estimate D2E/DX2 ! ! D27 D(11,1,12,13) 79.6668 estimate D2E/DX2 ! ! D28 D(11,1,12,14) -150.9373 estimate D2E/DX2 ! ! D29 D(1,2,9,12) -117.1968 estimate D2E/DX2 ! ! D30 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D31 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D32 D(1,4,6,16) -81.5421 estimate D2E/DX2 ! ! D33 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D34 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D35 D(5,4,6,16) 98.4579 estimate D2E/DX2 ! ! D36 D(9,4,6,7) 49.864 estimate D2E/DX2 ! ! D37 D(9,4,6,8) -130.136 estimate D2E/DX2 ! ! D38 D(9,4,6,16) -31.678 estimate D2E/DX2 ! ! D39 D(10,4,6,7) 67.4295 estimate D2E/DX2 ! ! D40 D(10,4,6,8) -112.5705 estimate D2E/DX2 ! ! D41 D(10,4,6,16) -14.1126 estimate D2E/DX2 ! ! D42 D(5,4,9,2) 141.3215 estimate D2E/DX2 ! ! D43 D(5,4,9,3) 78.085 estimate D2E/DX2 ! ! D44 D(5,4,9,11) 110.4828 estimate D2E/DX2 ! ! D45 D(5,4,9,12) -128.5814 estimate D2E/DX2 ! ! D46 D(6,4,9,2) -87.5736 estimate D2E/DX2 ! ! D47 D(6,4,9,3) -150.8101 estimate D2E/DX2 ! ! D48 D(6,4,9,11) -118.4123 estimate D2E/DX2 ! ! D49 D(6,4,9,12) 2.5235 estimate D2E/DX2 ! ! D50 D(14,4,9,2) -118.0897 estimate D2E/DX2 ! ! D51 D(14,4,9,3) 178.6738 estimate D2E/DX2 ! ! D52 D(14,4,9,11) -148.9285 estimate D2E/DX2 ! ! D53 D(14,4,9,12) -27.9926 estimate D2E/DX2 ! ! D54 D(15,4,9,2) -142.9078 estimate D2E/DX2 ! ! D55 D(15,4,9,3) 153.8557 estimate D2E/DX2 ! ! D56 D(15,4,9,11) -173.7465 estimate D2E/DX2 ! ! D57 D(15,4,9,12) -52.8107 estimate D2E/DX2 ! ! D58 D(9,4,10,1) -60.3305 estimate D2E/DX2 ! ! D59 D(1,4,14,7) 89.6325 estimate D2E/DX2 ! ! D60 D(1,4,14,8) 147.0113 estimate D2E/DX2 ! ! D61 D(1,4,14,12) 2.7371 estimate D2E/DX2 ! ! D62 D(1,4,14,16) 123.0347 estimate D2E/DX2 ! ! D63 D(5,4,14,7) -140.3215 estimate D2E/DX2 ! ! D64 D(5,4,14,8) -82.9428 estimate D2E/DX2 ! ! D65 D(5,4,14,12) 132.7831 estimate D2E/DX2 ! ! D66 D(5,4,14,16) -106.9193 estimate D2E/DX2 ! ! D67 D(9,4,14,7) 111.383 estimate D2E/DX2 ! ! D68 D(9,4,14,8) 168.7618 estimate D2E/DX2 ! ! D69 D(9,4,14,12) 24.4876 estimate D2E/DX2 ! ! D70 D(9,4,14,16) 144.7852 estimate D2E/DX2 ! ! D71 D(10,4,14,7) 136.4276 estimate D2E/DX2 ! ! D72 D(10,4,14,8) -166.1936 estimate D2E/DX2 ! ! D73 D(10,4,14,12) 49.5322 estimate D2E/DX2 ! ! D74 D(10,4,14,16) 169.8298 estimate D2E/DX2 ! ! D75 D(4,6,7,12) -56.9303 estimate D2E/DX2 ! ! D76 D(8,6,7,12) 123.0697 estimate D2E/DX2 ! ! D77 D(15,6,7,12) 29.2563 estimate D2E/DX2 ! ! D78 D(16,6,7,12) 53.9446 estimate D2E/DX2 ! ! D79 D(14,6,15,4) -120.4498 estimate D2E/DX2 ! ! D80 D(6,7,12,1) 59.8016 estimate D2E/DX2 ! ! D81 D(6,7,12,2) 85.8171 estimate D2E/DX2 ! ! D82 D(6,7,12,9) 57.0557 estimate D2E/DX2 ! ! D83 D(6,7,12,13) -178.1016 estimate D2E/DX2 ! ! D84 D(3,9,12,7) 1.8584 estimate D2E/DX2 ! ! D85 D(3,9,12,13) -106.4053 estimate D2E/DX2 ! ! D86 D(3,9,12,14) 73.5947 estimate D2E/DX2 ! ! D87 D(4,9,12,7) -20.3192 estimate D2E/DX2 ! ! D88 D(4,9,12,13) -128.5829 estimate D2E/DX2 ! ! D89 D(4,9,12,14) 51.4171 estimate D2E/DX2 ! ! D90 D(10,9,12,7) -71.7363 estimate D2E/DX2 ! ! D91 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D92 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D93 D(11,9,12,7) 108.2637 estimate D2E/DX2 ! ! D94 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D95 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D96 D(1,12,14,4) -1.3409 estimate D2E/DX2 ! ! D97 D(1,12,14,6) -31.1962 estimate D2E/DX2 ! ! D98 D(1,12,14,8) -32.4501 estimate D2E/DX2 ! ! D99 D(1,12,14,15) 51.3584 estimate D2E/DX2 ! ! D100 D(1,12,14,16) -128.6416 estimate D2E/DX2 ! ! D101 D(2,12,14,4) 16.7284 estimate D2E/DX2 ! ! D102 D(2,12,14,6) -13.1269 estimate D2E/DX2 ! ! D103 D(2,12,14,8) -14.3808 estimate D2E/DX2 ! ! D104 D(2,12,14,15) 69.4277 estimate D2E/DX2 ! ! D105 D(2,12,14,16) -110.5723 estimate D2E/DX2 ! ! D106 D(9,12,14,4) -52.6992 estimate D2E/DX2 ! ! D107 D(9,12,14,6) -82.5546 estimate D2E/DX2 ! ! D108 D(9,12,14,8) -83.8085 estimate D2E/DX2 ! ! D109 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D110 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D111 D(13,12,14,4) 127.3008 estimate D2E/DX2 ! ! D112 D(13,12,14,6) 97.4454 estimate D2E/DX2 ! ! D113 D(13,12,14,8) 96.1915 estimate D2E/DX2 ! ! D114 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D115 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.262473 0.668410 -0.012937 2 1 0 0.264511 -0.262819 -0.013817 3 1 0 -1.332402 0.675561 -0.022926 4 6 0 0.420540 1.838826 0.000786 5 1 0 -0.106443 2.770055 0.001665 6 6 0 1.960439 1.828534 0.015162 7 1 0 2.487422 0.897305 0.014282 8 1 0 2.505194 2.749416 0.026028 9 6 0 -0.042919 0.041125 2.105249 10 1 0 -0.609233 0.948956 2.110852 11 1 0 -0.547256 -0.901632 2.063368 12 6 0 1.310914 0.081261 2.151013 13 1 0 1.877228 -0.826570 2.145410 14 6 0 2.036782 1.438126 2.211289 15 1 0 1.470468 2.345957 2.216892 16 1 0 3.105489 1.476168 2.247585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.759539 2.507591 3.826436 2.271265 3.199295 8 H 3.462958 3.754438 4.362386 2.274993 2.611832 9 C 2.220000 2.162714 2.567957 2.806294 3.446180 10 H 2.170121 2.597314 2.269521 2.510912 2.831584 11 H 2.618621 2.319859 2.730680 3.563844 4.233936 12 C 2.739154 2.428958 3.473661 2.916380 3.722661 13 H 3.386996 2.753349 4.154491 3.718290 4.633173 14 C 3.290321 3.314401 4.113955 2.767512 3.354085 15 H 3.284720 3.638146 3.957662 2.504128 2.752042 16 H 4.135892 4.026062 5.048868 3.519742 4.127325 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 9 C 3.402460 3.392316 4.260385 0.000000 10 H 3.430566 3.739992 4.157860 1.070000 0.000000 11 H 4.235267 4.079730 5.176713 1.070000 1.852234 12 C 2.834908 2.572104 3.613989 1.355200 2.107479 13 H 3.405063 2.808164 4.204021 2.107479 3.055514 14 C 2.231865 2.307033 2.591189 2.507591 2.692725 15 H 2.314177 2.825647 2.456282 2.759539 2.507591 16 H 2.533578 2.388458 2.629988 3.462958 3.754438 11 12 13 14 15 11 H 0.000000 12 C 2.103938 0.000000 13 H 2.427032 1.070000 0.000000 14 C 3.489068 1.540000 2.271265 0.000000 15 H 3.826436 2.271265 3.199295 1.070000 0.000000 16 H 4.362386 2.274993 2.611832 1.070000 1.852234 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 -0.568833 -1.504861 -0.258434 2 1 0 -0.060315 -1.325098 -1.182553 3 1 0 -0.480866 -2.456821 0.222122 4 6 0 -1.323925 -0.530980 0.305443 5 1 0 -1.832444 -0.710743 1.229561 6 6 0 -1.450533 0.839130 -0.386199 7 1 0 -0.942014 1.018893 -1.310317 8 1 0 -2.045273 1.611943 0.054190 9 6 0 1.470054 -0.787194 0.247819 10 1 0 0.983007 -1.007552 1.174710 11 1 0 2.049485 -1.541355 -0.242487 12 6 0 1.355565 0.443798 -0.307266 13 1 0 1.842613 0.664156 -1.234157 14 6 0 0.521618 1.529227 0.398409 15 1 0 0.034570 1.308868 1.325300 16 1 0 0.427562 2.502990 -0.034995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3182102 3.7009097 2.2988222 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 225.3450359118 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) = -231.544887633 A.U. after 13 cycles Convg = 0.7102D-08 -V/T = 2.0035 ********************************************************************** 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 -- -11.19053 -11.18836 -11.17057 -11.16958 -11.16363 Alpha occ. eigenvalues -- -11.15947 -1.07994 -1.01940 -0.94113 -0.86087 Alpha occ. eigenvalues -- -0.76969 -0.75019 -0.65330 -0.63497 -0.60791 Alpha occ. eigenvalues -- -0.56880 -0.54622 -0.53539 -0.49805 -0.49268 Alpha occ. eigenvalues -- -0.44834 -0.30558 -0.27111 Alpha virt. eigenvalues -- 0.13222 0.16676 0.26509 0.28388 0.29241 Alpha virt. eigenvalues -- 0.29635 0.32343 0.35053 0.36002 0.37080 Alpha virt. eigenvalues -- 0.37980 0.38473 0.40840 0.49492 0.52178 Alpha virt. eigenvalues -- 0.56754 0.57193 0.85000 0.89357 0.94164 Alpha virt. eigenvalues -- 0.94788 0.97867 0.98105 1.02097 1.04946 Alpha virt. eigenvalues -- 1.05071 1.09009 1.12221 1.15743 1.16983 Alpha virt. eigenvalues -- 1.21162 1.27214 1.31465 1.32155 1.35053 Alpha virt. eigenvalues -- 1.37353 1.38257 1.40547 1.40968 1.43199 Alpha virt. eigenvalues -- 1.48375 1.53653 1.61327 1.65077 1.71941 Alpha virt. eigenvalues -- 1.73021 1.82048 2.00619 2.19235 2.24247 Alpha virt. eigenvalues -- 2.59551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.408965 0.409282 0.394818 0.475365 -0.043381 -0.090049 2 H 0.409282 0.440744 -0.018062 -0.050626 0.001855 -0.000564 3 H 0.394818 -0.018062 0.460082 -0.051784 -0.001217 0.002380 4 C 0.475365 -0.050626 -0.051784 5.272235 0.402998 0.408727 5 H -0.043381 0.001855 -0.001217 0.402998 0.446459 -0.026463 6 C -0.090049 -0.000564 0.002380 0.408727 -0.026463 5.319556 7 H 0.002399 0.001145 -0.000014 -0.038783 0.000987 0.388760 8 H 0.001979 0.000041 -0.000038 -0.037877 0.000050 0.379804 9 C -0.040485 -0.017684 -0.003675 -0.037104 0.000250 -0.008508 10 H -0.015983 0.000853 -0.001473 -0.008115 0.000321 0.000275 11 H -0.002859 -0.001082 -0.000198 0.000851 -0.000007 0.000021 12 C -0.044769 -0.010960 0.000972 -0.031686 0.000069 -0.027614 13 H 0.000310 0.000322 -0.000010 0.000102 0.000001 0.000027 14 C -0.011999 0.000412 0.000064 -0.035050 0.000022 0.119168 15 H 0.000523 0.000052 -0.000002 -0.006528 0.000293 -0.017442 16 H 0.000105 -0.000001 0.000000 0.000777 -0.000003 -0.007199 7 8 9 10 11 12 1 C 0.002399 0.001979 -0.040485 -0.015983 -0.002859 -0.044769 2 H 0.001145 0.000041 -0.017684 0.000853 -0.001082 -0.010960 3 H -0.000014 -0.000038 -0.003675 -0.001473 -0.000198 0.000972 4 C -0.038783 -0.037877 -0.037104 -0.008115 0.000851 -0.031686 5 H 0.000987 0.000050 0.000250 0.000321 -0.000007 0.000069 6 C 0.388760 0.379804 -0.008508 0.000275 0.000021 -0.027614 7 H 0.443592 -0.020933 0.000381 0.000035 0.000000 -0.005345 8 H -0.020933 0.460941 0.000051 0.000000 0.000000 0.000668 9 C 0.000381 0.000051 5.401814 0.407220 0.394116 0.473046 10 H 0.000035 0.000000 0.407220 0.436991 -0.017878 -0.050422 11 H 0.000000 0.000000 0.394116 -0.017878 0.458589 -0.051848 12 C -0.005345 0.000668 0.473046 -0.050422 -0.051848 5.275875 13 H 0.000310 -0.000002 -0.043637 0.001843 -0.001189 0.402901 14 C -0.017039 -0.005818 -0.089376 -0.000474 0.002367 0.410501 15 H 0.001160 -0.000325 0.002374 0.001153 -0.000012 -0.039182 16 H -0.000565 -0.000168 0.001980 0.000039 -0.000037 -0.037993 13 14 15 16 1 C 0.000310 -0.011999 0.000523 0.000105 2 H 0.000322 0.000412 0.000052 -0.000001 3 H -0.000010 0.000064 -0.000002 0.000000 4 C 0.000102 -0.035050 -0.006528 0.000777 5 H 0.000001 0.000022 0.000293 -0.000003 6 C 0.000027 0.119168 -0.017442 -0.007199 7 H 0.000310 -0.017039 0.001160 -0.000565 8 H -0.000002 -0.005818 -0.000325 -0.000168 9 C -0.043637 -0.089376 0.002374 0.001980 10 H 0.001843 -0.000474 0.001153 0.000039 11 H -0.001189 0.002367 -0.000012 -0.000037 12 C 0.402901 0.410501 -0.039182 -0.037993 13 H 0.445513 -0.026128 0.000986 0.000047 14 C -0.026128 5.325319 0.389720 0.380089 15 H 0.000986 0.389720 0.444233 -0.020670 16 H 0.000047 0.380089 -0.020670 0.461029 Mulliken atomic charges: 1 1 C -0.444221 2 H 0.244273 3 H 0.218158 4 C -0.263499 5 H 0.217767 6 C -0.440881 7 H 0.243909 8 H 0.221627 9 C -0.440764 10 H 0.245615 11 H 0.219167 12 C -0.264212 13 H 0.218605 14 C -0.441776 15 H 0.243666 16 H 0.222569 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018210 4 C -0.045733 6 C 0.024655 9 C 0.024017 12 C -0.045607 14 C 0.024458 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 600.2235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0848 Z= 0.0024 Tot= 0.0849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7489 YY= -36.7067 ZZ= -37.9121 XY= -3.4533 XZ= -4.4769 YZ= -1.8139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2930 YY= 2.7491 ZZ= 1.5438 XY= -3.4533 XZ= -4.4769 YZ= -1.8139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5105 YYY= 0.3877 ZZZ= 0.0230 XYY= 0.1980 XXY= 0.3283 XXZ= -0.2437 XZZ= 0.1936 YZZ= -0.3012 YYZ= 0.2362 XYZ= 0.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.3302 YYYY= -326.2495 ZZZZ= -92.7624 XXXY= -17.5319 XXXZ= -23.4641 YYYX= -12.6602 YYYZ= -9.3910 ZZZX= -9.4933 ZZZY= -3.8961 XXYY= -123.1685 XXZZ= -81.4343 YYZZ= -74.2100 XXYZ= -2.5586 YYXZ= -7.8638 ZZXY= -1.1636 N-N= 2.253450359118D+02 E-N=-9.884579034644D+02 KE= 2.307294632029D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012257768 0.015187996 -0.006814830 2 1 -0.008500257 0.002429941 -0.024836123 3 1 -0.002077877 -0.005180437 -0.003503932 4 6 0.070191887 -0.018749266 -0.039391001 5 1 0.003726754 0.004608274 0.001563290 6 6 -0.077925972 -0.008612560 0.067797427 7 1 -0.000785604 0.002255615 -0.026672280 8 1 0.001186334 0.000451835 -0.008486774 9 6 0.020662963 0.005682619 0.006132339 10 1 -0.003318567 -0.008540325 0.022932350 11 1 -0.005672216 0.000501242 0.001419457 12 6 0.018109832 0.070935004 0.042707046 13 1 0.005705585 0.001009481 -0.001221176 14 6 -0.034744172 -0.059418993 -0.070269748 15 1 0.000707157 -0.002944209 0.026498928 16 1 0.000476384 0.000383784 0.012145025 ------------------------------------------------------------------- Cartesian Forces: Max 0.077925972 RMS 0.028307100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052364129 RMS 0.006715615 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007150 RMS(Int)= 0.00029831 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262484 0.668551 -0.013175 2 1 0 0.264556 -0.262688 -0.013892 3 1 0 -1.332289 0.675643 -0.023047 4 6 0 0.420505 1.838820 0.000717 5 1 0 -0.106480 2.770047 0.001608 6 6 0 1.960389 1.828519 0.015153 7 1 0 2.487362 0.897288 0.014288 8 1 0 2.505134 2.749402 0.026037 9 6 0 -0.042856 0.041012 2.105509 10 1 0 -0.609102 0.948929 2.110936 11 1 0 -0.547166 -0.901590 2.063487 12 6 0 1.310890 0.081213 2.151089 13 1 0 1.877194 -0.826624 2.145474 14 6 0 2.036740 1.438094 2.211285 15 1 0 1.470419 2.345920 2.216874 16 1 0 3.105448 1.476143 2.247556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070036 0.000000 3 H 1.069874 1.852150 0.000000 4 C 1.355063 2.107336 2.103766 0.000000 5 H 2.107330 3.055387 2.426879 1.070000 0.000000 6 C 2.507486 2.692552 3.488883 1.539985 2.271257 7 H 2.759479 2.507430 3.826258 2.271247 3.199283 8 H 3.462829 3.754260 4.362189 2.274967 2.611810 9 C 2.220555 2.163006 2.568297 2.806593 3.446460 10 H 2.170392 2.597342 2.269707 2.510980 2.831672 11 H 2.618953 2.320041 2.730881 3.563882 4.233966 12 C 2.739436 2.429038 3.473702 2.916516 3.722773 13 H 3.387261 2.753451 4.154524 3.718402 4.633268 14 C 3.290417 3.314318 4.113870 2.767563 3.354126 15 H 3.284758 3.638029 3.957555 2.504161 2.752072 16 H 4.135949 4.025959 5.048757 3.519764 4.127342 6 7 8 9 10 6 C 0.000000 7 H 1.069997 0.000000 8 H 1.069996 1.852236 0.000000 9 C 3.402610 3.392406 4.260496 0.000000 10 H 3.430491 3.739878 4.157760 1.070037 0.000000 11 H 4.235209 4.079649 5.176628 1.069857 1.852163 12 C 2.834987 2.572156 3.614041 1.355109 2.107347 13 H 3.405139 2.808225 4.204079 2.107363 3.055397 14 C 2.231872 2.307017 2.591182 2.507537 2.692551 15 H 2.314163 2.825614 2.456257 2.759529 2.507432 16 H 2.533565 2.388428 2.629963 3.462889 3.754265 11 12 13 14 15 11 H 0.000000 12 C 2.103793 0.000000 13 H 2.426904 1.070000 0.000000 14 C 3.488916 1.540003 2.271284 0.000000 15 H 3.826290 2.271271 3.199312 1.069999 0.000000 16 H 4.362234 2.274990 2.611851 1.070001 1.852235 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 -0.570305 -1.504449 -0.258424 2 1 0 -0.061534 -1.324992 -1.182504 3 1 0 -0.482963 -2.456342 0.222098 4 6 0 -1.324392 -0.529978 0.305451 5 1 0 -1.833023 -0.709332 1.229587 6 6 0 -1.449879 0.840230 -0.386168 7 1 0 -0.941224 1.019581 -1.310287 8 1 0 -2.043985 1.613514 0.054242 9 6 0 1.469700 -0.788231 0.247813 10 1 0 0.982299 -1.008172 1.174661 11 1 0 2.048317 -1.542828 -0.242469 12 6 0 1.355993 0.442727 -0.307283 13 1 0 1.843190 0.662681 -1.234192 14 6 0 0.522844 1.528780 0.398381 15 1 0 0.035635 1.308800 1.325276 16 1 0 0.429523 2.502609 -0.035035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3184856 3.7003612 2.2986742 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 225.3438797629 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) = -231.544914094 A.U. after 10 cycles Convg = 0.2147D-08 -V/T = 2.0035 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 0.012317536 0.015087521 -0.006803113 2 1 -0.008515552 0.002443944 -0.024817554 3 1 -0.002174275 -0.005178008 -0.003506277 4 6 0.070178170 -0.018667752 -0.039385167 5 1 0.003732463 0.004615433 0.001564658 6 6 -0.077873127 -0.008616593 0.067840947 7 1 -0.000782583 0.002251005 -0.026678788 8 1 0.001190439 0.000452820 -0.008490100 9 6 0.020659481 0.005800438 0.006118733 10 1 -0.003316973 -0.008563097 0.022915120 11 1 -0.005722671 0.000405005 0.001422183 12 6 0.018128819 0.070886301 0.042694685 13 1 0.005715732 0.001012318 -0.001221802 14 6 -0.034716322 -0.059372811 -0.070308333 15 1 0.000703732 -0.002941706 0.026504699 16 1 0.000475131 0.000385182 0.012150110 ------------------------------------------------------------------- Cartesian Forces: Max 0.077873127 RMS 0.028300942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052329228 RMS 0.006711601 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007500 RMS(Int)= 0.00029632 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262521 0.668378 -0.012949 2 1 0 0.264459 -0.262854 -0.013840 3 1 0 -1.332450 0.675534 -0.022960 4 6 0 0.420512 1.838790 0.000843 5 1 0 -0.106468 2.770021 0.001713 6 6 0 1.960476 1.828415 0.015456 7 1 0 2.487523 0.897247 0.014420 8 1 0 2.505241 2.749462 0.026208 9 6 0 -0.042955 0.041124 2.105236 10 1 0 -0.609284 0.948953 2.110854 11 1 0 -0.547290 -0.901635 2.063395 12 6 0 1.310905 0.081283 2.150913 13 1 0 1.877229 -0.826542 2.145320 14 6 0 2.036784 1.438216 2.211029 15 1 0 1.470490 2.346080 2.216810 16 1 0 3.105610 1.476207 2.247453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070002 0.000000 3 H 1.070000 1.852235 0.000000 4 C 1.355208 2.107482 2.103951 0.000000 5 H 2.107480 3.055514 2.427039 1.070000 0.000000 6 C 2.507630 2.692720 3.489122 1.540068 2.271359 7 H 2.759687 2.507718 3.826585 2.271393 3.199412 8 H 3.463084 3.754565 4.362508 2.275096 2.611905 9 C 2.219992 2.162727 2.567974 2.806221 3.446117 10 H 2.170140 2.597350 2.269557 2.510864 2.831535 11 H 2.618633 2.319888 2.730717 3.563804 4.233901 12 C 2.739096 2.428916 3.473641 2.916236 3.722542 13 H 3.386952 2.753314 4.154480 3.718172 4.633074 14 C 3.290217 3.314335 4.113894 2.767258 3.353851 15 H 3.284789 3.638248 3.957748 2.504058 2.751942 16 H 4.135978 4.026155 5.048984 3.519727 4.127318 6 7 8 9 10 6 C 0.000000 7 H 1.069979 0.000000 8 H 1.070146 1.852338 0.000000 9 C 3.402253 3.392312 4.260370 0.000000 10 H 3.430424 3.740044 4.157866 1.070006 0.000000 11 H 4.235106 4.079751 5.176736 1.070001 1.852235 12 C 2.834534 2.571931 3.613860 1.355225 2.107506 13 H 3.404709 2.807961 4.203907 2.107500 3.055538 14 C 2.231282 2.306709 2.590803 2.507662 2.692784 15 H 2.313876 2.825597 2.456047 2.759671 2.507718 16 H 2.533218 2.388235 2.629744 3.463113 3.754610 11 12 13 14 15 11 H 0.000000 12 C 2.103967 0.000000 13 H 2.427065 1.070000 0.000000 14 C 3.489146 1.540058 2.271322 0.000000 15 H 3.826569 2.271368 3.199386 1.070018 0.000000 16 H 4.362533 2.275105 2.611897 1.070122 1.852359 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 -0.567928 -1.505235 -0.258491 2 1 0 -0.059482 -1.325164 -1.182591 3 1 0 -0.479441 -2.457158 0.222044 4 6 0 -1.323560 -0.531768 0.305398 5 1 0 -1.832020 -0.711847 1.229486 6 6 0 -1.450710 0.838393 -0.386196 7 1 0 -0.942426 1.018495 -1.310353 8 1 0 -2.046113 1.610871 0.054242 9 6 0 1.470497 -0.786360 0.247878 10 1 0 0.983555 -1.007031 1.174758 11 1 0 2.050423 -1.540158 -0.242401 12 6 0 1.355222 0.444576 -0.307228 13 1 0 1.842183 0.665252 -1.234089 14 6 0 0.520440 1.529478 0.398398 15 1 0 0.033603 1.308905 1.325369 16 1 0 0.425952 2.503328 -0.035018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3180086 3.7015136 2.2989977 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 225.3480356851 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) = -231.544916010 A.U. after 9 cycles Convg = 0.5318D-08 -V/T = 2.0035 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 0.012281328 0.015238980 -0.006850355 2 1 -0.008503782 0.002432994 -0.024830086 3 1 -0.002078717 -0.005178860 -0.003502633 4 6 0.070144175 -0.018806179 -0.039388198 5 1 0.003733358 0.004610147 0.001564398 6 6 -0.077853221 -0.008493767 0.067820063 7 1 -0.000784665 0.002242391 -0.026691664 8 1 0.001135395 0.000352476 -0.008491181 9 6 0.020731005 0.005679129 0.006171298 10 1 -0.003313429 -0.008546011 0.022925910 11 1 -0.005669247 0.000499817 0.001418255 12 6 0.018027850 0.070908817 0.042710973 13 1 0.005706579 0.001010981 -0.001222922 14 6 -0.034652741 -0.059374455 -0.070295703 15 1 0.000714254 -0.002959887 0.026515185 16 1 0.000381856 0.000383427 0.012146659 ------------------------------------------------------------------- Cartesian Forces: Max 0.077853221 RMS 0.028298933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052345466 RMS 0.006714457 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 -- first step. ITU= 0 Eigenvalues --- 0.01529 0.01778 0.02341 0.02722 0.02763 Eigenvalues --- 0.02967 0.03005 0.03338 0.03644 0.03864 Eigenvalues --- 0.04034 0.04105 0.04245 0.04493 0.04842 Eigenvalues --- 0.05158 0.05332 0.05654 0.06056 0.06288 Eigenvalues --- 0.06976 0.07602 0.08386 0.09159 0.09742 Eigenvalues --- 0.10418 0.10853 0.13228 0.19362 0.21466 Eigenvalues --- 0.26244 0.27781 0.28112 0.28678 0.29843 Eigenvalues --- 0.30398 0.31062 0.31925 0.35543 0.37230 Eigenvalues --- 0.37230 0.37417 Eigenvectors required to have negative eigenvalues: R16 D104 D114 R22 D103 1 0.31219 0.21253 0.18706 0.18515 0.18467 D99 D109 D113 D41 D98 1 0.18235 0.17544 0.15919 0.15605 0.15449 RFO step: Lambda0=1.948466481D-02 Lambda=-4.85776515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02675476 RMS(Int)= 0.00097738 Iteration 2 RMS(Cart)= 0.00053362 RMS(Int)= 0.00057422 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00057422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00702 0.00000 -0.00892 -0.00854 2.01347 R2 2.02201 0.00080 0.00000 0.00192 0.00200 2.02400 R3 2.56096 -0.00724 0.00000 -0.00486 -0.00401 2.55694 R4 4.19519 0.00530 0.00000 0.00853 0.00867 4.20386 R5 4.10093 0.00888 0.00000 0.02248 0.02272 4.12366 R6 4.94848 0.00434 0.00000 0.01515 0.01549 4.96397 R7 5.17625 -0.00104 0.00000 0.00783 0.00710 5.18335 R8 4.08694 0.00784 0.00000 0.01330 0.01388 4.10082 R9 4.59007 0.00876 0.00000 0.06405 0.06368 4.65374 R10 4.85274 0.00616 0.00000 0.01990 0.02024 4.87298 R11 2.02201 0.00218 0.00000 0.00138 0.00138 2.02339 R12 2.91018 -0.05236 0.00000 -0.05169 -0.05043 2.85975 R13 5.30313 -0.00520 0.00000 0.01264 0.01181 5.31494 R14 4.74494 0.00606 0.00000 0.06929 0.06871 4.81365 R15 5.22984 -0.01784 0.00000 -0.08339 -0.08444 5.14540 R16 4.73212 -0.00043 0.00000 -0.17373 -0.17317 4.55895 R17 2.02201 -0.00585 0.00000 -0.00185 -0.00237 2.01964 R18 2.02201 0.00127 0.00000 0.00204 0.00288 2.02489 R19 4.21761 -0.00568 0.00000 -0.01129 -0.01219 4.20542 R20 4.37316 -0.00139 0.00000 -0.04271 -0.04295 4.33021 R21 4.78777 0.00579 0.00000 0.02032 0.02091 4.80868 R22 4.86057 -0.01283 0.00000 -0.12364 -0.12439 4.73619 R23 4.35966 -0.00233 0.00000 -0.00188 -0.00205 4.35761 R24 4.89664 -0.00071 0.00000 0.01357 0.01353 4.91016 R25 2.02201 -0.00657 0.00000 -0.00356 -0.00354 2.01846 R26 2.02201 0.00106 0.00000 0.00082 0.00085 2.02286 R27 2.56096 -0.00623 0.00000 -0.00245 -0.00184 2.55912 R28 2.02201 0.00217 0.00000 0.00138 0.00138 2.02338 R29 2.91018 -0.05118 0.00000 -0.05123 -0.04985 2.86033 R30 2.02201 -0.00393 0.00000 -0.00328 -0.00299 2.01902 R31 2.02201 -0.00080 0.00000 0.00271 0.00325 2.02525 A1 2.09241 -0.00412 0.00000 -0.00950 -0.00970 2.08271 A2 2.09836 0.00097 0.00000 0.00494 0.00487 2.10322 A3 1.76401 -0.00032 0.00000 0.00016 -0.00023 1.76378 A4 1.08423 0.00173 0.00000 -0.00641 -0.00617 1.07806 A5 2.09241 0.00315 0.00000 0.00456 0.00469 2.09711 A6 1.41871 0.00069 0.00000 -0.00797 -0.00768 1.41102 A7 1.47330 -0.00067 0.00000 0.01233 0.01244 1.48575 A8 2.19343 -0.00066 0.00000 0.00398 0.00389 2.19732 A9 2.17074 -0.00276 0.00000 0.00215 0.00125 2.17199 A10 1.45819 -0.00292 0.00000 -0.01410 -0.01457 1.44362 A11 0.77297 -0.00368 0.00000 -0.00863 -0.00875 0.76422 A12 0.85841 -0.00235 0.00000 -0.00373 -0.00345 0.85496 A13 0.80592 -0.00030 0.00000 0.00288 0.00300 0.80892 A14 2.09836 0.00110 0.00000 -0.01091 -0.01104 2.08731 A15 2.09241 -0.00264 0.00000 -0.00618 -0.00697 2.08544 A16 1.74912 -0.00505 0.00000 0.00650 0.00586 1.75498 A17 1.97706 -0.00514 0.00000 -0.00307 -0.00429 1.97277 A18 2.09241 0.00154 0.00000 0.01709 0.01801 2.11043 A19 2.06640 -0.00055 0.00000 0.01097 0.01068 2.07708 A20 1.67675 0.00032 0.00000 0.01196 0.01180 1.68855 A21 1.99652 0.00117 0.00000 -0.01987 -0.01986 1.97666 A22 1.60032 0.00041 0.00000 -0.02481 -0.02461 1.57570 A23 1.72527 -0.00452 0.00000 -0.01802 -0.01887 1.70639 A24 1.98218 -0.00361 0.00000 -0.00885 -0.00977 1.97242 A25 0.93318 -0.00838 0.00000 -0.01086 -0.01075 0.92244 A26 1.08752 -0.00863 0.00000 -0.00440 -0.00439 1.08313 A27 1.06669 -0.00637 0.00000 -0.01794 -0.01791 1.04878 A28 1.04723 -0.00737 0.00000 -0.01479 -0.01474 1.03249 A29 2.09241 0.01206 0.00000 0.02636 0.02712 2.11953 A30 2.09836 0.00094 0.00000 -0.00787 -0.00754 2.09081 A31 2.05000 0.00668 0.00000 -0.02206 -0.02420 2.02580 A32 2.09241 -0.01301 0.00000 -0.01850 -0.01958 2.07283 A33 1.87512 0.00199 0.00000 0.00658 0.00678 1.88190 A34 1.22079 -0.00120 0.00000 0.02464 0.02478 1.24557 A35 1.47636 0.00189 0.00000 0.03400 0.03447 1.51083 A36 1.45116 0.00115 0.00000 -0.01148 -0.01056 1.44061 A37 0.77912 -0.00250 0.00000 -0.00231 -0.00234 0.77677 A38 1.62098 -0.00957 0.00000 0.01540 0.01475 1.63573 A39 0.78708 -0.00361 0.00000 -0.00732 -0.00732 0.77976 A40 0.83898 -0.00221 0.00000 -0.00400 -0.00364 0.83534 A41 1.77175 0.00012 0.00000 0.00340 0.00296 1.77471 A42 1.47548 0.00030 0.00000 -0.00567 -0.00548 1.47000 A43 0.79985 -0.00034 0.00000 -0.00205 -0.00177 0.79807 A44 1.08032 0.00170 0.00000 -0.00646 -0.00626 1.07407 A45 1.51933 -0.00163 0.00000 0.01039 0.01051 1.52984 A46 2.12035 -0.00138 0.00000 -0.00165 -0.00262 2.11773 A47 2.23053 -0.00136 0.00000 0.00074 0.00105 2.23158 A48 1.41149 -0.00161 0.00000 -0.01601 -0.01638 1.39511 A49 2.09241 -0.00612 0.00000 -0.02002 -0.02033 2.07208 A50 2.09836 0.00226 0.00000 -0.00082 -0.00071 2.09764 A51 2.09241 0.00385 0.00000 0.02084 0.02086 2.11327 A52 1.09105 -0.00829 0.00000 0.00809 0.00843 1.09948 A53 2.07344 -0.00143 0.00000 -0.00278 -0.00286 2.07058 A54 1.68384 -0.00058 0.00000 -0.01799 -0.01903 1.66481 A55 1.04904 -0.00783 0.00000 0.00751 0.00767 1.05672 A56 1.67413 -0.00010 0.00000 -0.00032 0.00020 1.67434 A57 1.94202 -0.00071 0.00000 0.00146 -0.00023 1.94178 A58 2.02449 -0.00599 0.00000 0.01052 0.01042 2.03492 A59 1.59354 -0.00069 0.00000 -0.05020 -0.05043 1.54311 A60 2.09836 0.00055 0.00000 0.01000 0.00993 2.10829 A61 2.09241 0.00062 0.00000 -0.02519 -0.02587 2.06654 A62 2.09241 -0.00118 0.00000 0.01519 0.01587 2.10828 A63 0.91142 -0.00641 0.00000 0.00783 0.00817 0.91959 A64 0.87460 -0.00805 0.00000 -0.00420 -0.00380 0.87080 A65 1.39087 0.00850 0.00000 0.02249 0.02254 1.41341 A66 2.22087 -0.00365 0.00000 0.01323 0.01194 2.23281 A67 1.67045 0.00206 0.00000 -0.02006 -0.02123 1.64921 A68 0.76728 -0.00383 0.00000 -0.00589 -0.00611 0.76117 A69 1.88311 0.00182 0.00000 -0.01705 -0.01715 1.86596 A70 1.41572 0.00242 0.00000 0.03565 0.03614 1.45186 A71 2.09217 0.00213 0.00000 -0.02312 -0.02531 2.06686 A72 1.23527 0.00186 0.00000 0.00727 0.00759 1.24286 A73 1.40003 0.00445 0.00000 -0.00820 -0.00695 1.39308 A74 2.09241 0.00806 0.00000 0.01082 0.01095 2.10336 A75 2.09836 -0.00407 0.00000 0.00035 -0.00002 2.09834 A76 2.09241 -0.00399 0.00000 -0.01116 -0.01116 2.08125 D1 3.14159 -0.00108 0.00000 -0.02868 -0.02834 3.11325 D2 0.00000 -0.00278 0.00000 -0.02918 -0.02926 -0.02926 D3 -0.93890 -0.00312 0.00000 -0.05659 -0.05658 -0.99548 D4 -1.27883 -0.00365 0.00000 -0.07039 -0.07013 -1.34896 D5 0.00000 0.00012 0.00000 -0.00992 -0.00996 -0.00996 D6 3.14159 -0.00159 0.00000 -0.01042 -0.01088 3.13072 D7 2.20270 -0.00192 0.00000 -0.03783 -0.03820 2.16450 D8 1.86277 -0.00245 0.00000 -0.05163 -0.05175 1.81102 D9 -1.83083 0.00051 0.00000 -0.03326 -0.03305 -1.86388 D10 1.31076 -0.00119 0.00000 -0.03377 -0.03396 1.27680 D11 0.37186 -0.00153 0.00000 -0.06118 -0.06129 0.31058 D12 0.03193 -0.00206 0.00000 -0.07497 -0.07484 -0.04290 D13 -2.22928 0.00182 0.00000 -0.00703 -0.00669 -2.23598 D14 0.91231 0.00011 0.00000 -0.00753 -0.00761 0.90470 D15 -0.02659 -0.00022 0.00000 -0.03494 -0.03493 -0.06152 D16 -0.36652 -0.00075 0.00000 -0.04874 -0.04848 -0.41500 D17 -3.03656 -0.00337 0.00000 0.00344 0.00332 -3.03324 D18 1.93551 0.00242 0.00000 0.06262 0.06270 1.99821 D19 -2.08929 -0.00042 0.00000 0.06605 0.06622 -2.02307 D20 -0.89993 -0.00185 0.00000 -0.00045 -0.00081 -0.90074 D21 -2.21105 0.00394 0.00000 0.05873 0.05857 -2.15248 D22 0.04733 0.00110 0.00000 0.06216 0.06209 0.10943 D23 -2.51386 -0.00608 0.00000 -0.04502 -0.04547 -2.55933 D24 2.45821 -0.00029 0.00000 0.01415 0.01390 2.47211 D25 -1.56659 -0.00313 0.00000 0.01759 0.01743 -1.54917 D26 2.70157 -0.00231 0.00000 -0.03342 -0.03345 2.66812 D27 1.39045 0.00348 0.00000 0.02576 0.02593 1.41637 D28 -2.63435 0.00064 0.00000 0.02919 0.02945 -2.60490 D29 -2.04547 0.00441 0.00000 0.04540 0.04566 -1.99981 D30 0.00000 0.00977 0.00000 -0.03491 -0.03496 -0.03496 D31 3.14159 -0.00396 0.00000 -0.03127 -0.03070 3.11089 D32 -1.42318 0.00257 0.00000 -0.06582 -0.06448 -1.48766 D33 3.14159 0.00807 0.00000 -0.03541 -0.03588 3.10571 D34 0.00000 -0.00565 0.00000 -0.03178 -0.03163 -0.03163 D35 1.71842 0.00088 0.00000 -0.06632 -0.06541 1.65301 D36 0.87029 0.01174 0.00000 -0.04600 -0.04587 0.82442 D37 -2.27130 -0.00199 0.00000 -0.04236 -0.04161 -2.31291 D38 -0.55289 0.00454 0.00000 -0.07691 -0.07539 -0.62828 D39 1.17687 0.00943 0.00000 -0.05666 -0.05691 1.11995 D40 -1.96473 -0.00429 0.00000 -0.05302 -0.05266 -2.01738 D41 -0.24631 0.00224 0.00000 -0.08757 -0.08644 -0.33275 D42 2.46653 0.00042 0.00000 -0.02586 -0.02599 2.44053 D43 1.36284 0.00421 0.00000 -0.01858 -0.01832 1.34453 D44 1.92829 0.00198 0.00000 0.00722 0.00734 1.93563 D45 -2.24417 0.00529 0.00000 0.02148 0.02145 -2.22271 D46 -1.52845 -0.00177 0.00000 -0.01117 -0.01106 -1.53951 D47 -2.63213 0.00202 0.00000 -0.00389 -0.00338 -2.63551 D48 -2.06668 -0.00021 0.00000 0.02190 0.02228 -2.04441 D49 0.04404 0.00310 0.00000 0.03617 0.03639 0.08043 D50 -2.06105 -0.00113 0.00000 -0.06353 -0.06399 -2.12504 D51 3.11845 0.00266 0.00000 -0.05625 -0.05631 3.06213 D52 -2.59929 0.00043 0.00000 -0.03045 -0.03065 -2.62994 D53 -0.48856 0.00374 0.00000 -0.01618 -0.01654 -0.50511 D54 -2.49421 -0.00463 0.00000 -0.06919 -0.06951 -2.56373 D55 2.68529 -0.00084 0.00000 -0.06191 -0.06184 2.62345 D56 -3.03245 -0.00307 0.00000 -0.03611 -0.03618 -3.06863 D57 -0.92172 0.00024 0.00000 -0.02184 -0.02207 -0.94379 D58 -1.05297 -0.00476 0.00000 -0.03005 -0.03051 -1.08348 D59 1.56438 0.00180 0.00000 -0.00343 -0.00281 1.56158 D60 2.56583 0.00288 0.00000 -0.01370 -0.01379 2.55205 D61 0.04777 0.00114 0.00000 0.06346 0.06436 0.11213 D62 2.14736 0.00166 0.00000 0.08442 0.08539 2.23275 D63 -2.44907 0.00016 0.00000 -0.02459 -0.02427 -2.47334 D64 -1.44762 0.00123 0.00000 -0.03486 -0.03525 -1.48287 D65 2.31750 -0.00051 0.00000 0.04230 0.04289 2.36040 D66 -1.86609 0.00002 0.00000 0.06326 0.06393 -1.80217 D67 1.94400 0.00354 0.00000 -0.04847 -0.04828 1.89573 D68 2.94545 0.00462 0.00000 -0.05875 -0.05925 2.88619 D69 0.42739 0.00287 0.00000 0.01841 0.01889 0.44628 D70 2.52698 0.00340 0.00000 0.03937 0.03992 2.56690 D71 2.38111 0.00379 0.00000 -0.04234 -0.04223 2.33888 D72 -2.90063 0.00487 0.00000 -0.05262 -0.05321 -2.95383 D73 0.86450 0.00312 0.00000 0.02454 0.02494 0.88944 D74 2.96409 0.00365 0.00000 0.04550 0.04597 3.01006 D75 -0.99362 -0.01475 0.00000 0.01210 0.01270 -0.98093 D76 2.14797 -0.00107 0.00000 0.00847 0.00848 2.15645 D77 0.51062 0.00006 0.00000 -0.02993 -0.02985 0.48077 D78 0.94151 -0.00960 0.00000 -0.00641 -0.00745 0.93406 D79 -2.10225 0.00015 0.00000 -0.05462 -0.05463 -2.15688 D80 1.04373 -0.00155 0.00000 -0.02727 -0.02696 1.01677 D81 1.49779 -0.00091 0.00000 -0.03106 -0.03081 1.46698 D82 0.99581 0.00164 0.00000 0.01222 0.01290 1.00870 D83 -3.10846 -0.00033 0.00000 -0.00283 -0.00216 -3.11062 D84 0.03244 -0.00386 0.00000 -0.06221 -0.06261 -0.03017 D85 -1.85712 0.00132 0.00000 -0.00936 -0.00927 -1.86640 D86 1.28447 0.00025 0.00000 -0.02174 -0.02216 1.26231 D87 -0.35464 -0.00250 0.00000 -0.02846 -0.02899 -0.38363 D88 -2.24420 0.00268 0.00000 0.02438 0.02434 -2.21985 D89 0.89740 0.00161 0.00000 0.01201 0.01146 0.90885 D90 -1.25203 -0.00645 0.00000 -0.05306 -0.05337 -1.30540 D91 3.14159 -0.00127 0.00000 -0.00022 -0.00003 3.14156 D92 0.00000 -0.00234 0.00000 -0.01259 -0.01292 -0.01292 D93 1.88956 -0.00411 0.00000 -0.03203 -0.03261 1.85695 D94 0.00000 0.00107 0.00000 0.02081 0.02073 0.02073 D95 3.14159 0.00000 0.00000 0.00844 0.00784 -3.13375 D96 -0.02340 -0.00051 0.00000 -0.03091 -0.03113 -0.05453 D97 -0.54448 0.00758 0.00000 -0.05263 -0.05160 -0.59607 D98 -0.56636 0.00427 0.00000 -0.08554 -0.08421 -0.65058 D99 0.89637 0.01188 0.00000 -0.08270 -0.08250 0.81388 D100 -2.24522 -0.00039 0.00000 -0.05992 -0.05892 -2.30414 D101 0.29197 -0.00216 0.00000 -0.05050 -0.05141 0.24056 D102 -0.22911 0.00594 0.00000 -0.07222 -0.07187 -0.30098 D103 -0.25099 0.00262 0.00000 -0.10512 -0.10449 -0.35548 D104 1.21174 0.01023 0.00000 -0.10228 -0.10277 1.10897 D105 -1.92985 -0.00204 0.00000 -0.07950 -0.07920 -2.00905 D106 -0.91978 -0.00251 0.00000 -0.02789 -0.02829 -0.94806 D107 -1.44085 0.00559 0.00000 -0.04961 -0.04876 -1.48961 D108 -1.46273 0.00228 0.00000 -0.08251 -0.08137 -1.54411 D109 0.00000 0.00989 0.00000 -0.07967 -0.07966 -0.07966 D110 3.14159 -0.00238 0.00000 -0.05689 -0.05608 3.08551 D111 2.22182 -0.00357 0.00000 -0.04022 -0.04117 2.18064 D112 1.70074 0.00453 0.00000 -0.06194 -0.06164 1.63910 D113 1.67886 0.00121 0.00000 -0.09484 -0.09426 1.58460 D114 3.14159 0.00882 0.00000 -0.09200 -0.09254 3.04905 D115 0.00000 -0.00345 0.00000 -0.06922 -0.06897 -0.06897 Item Value Threshold Converged? Maximum Force 0.052360 0.000450 NO RMS Force 0.006716 0.000300 NO Maximum Displacement 0.129938 0.001800 NO RMS Displacement 0.026801 0.001200 NO Predicted change in Energy=-4.039361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267105 0.695340 -0.003471 2 1 0 0.228342 -0.247378 -0.036137 3 1 0 -1.337723 0.725457 0.002107 4 6 0 0.445313 1.845605 0.009460 5 1 0 -0.067810 2.785354 0.016017 6 6 0 1.957410 1.785249 0.015658 7 1 0 2.477975 0.852222 0.041913 8 1 0 2.526578 2.692924 -0.002653 9 6 0 -0.016455 0.024880 2.102815 10 1 0 -0.596899 0.920679 2.141808 11 1 0 -0.524931 -0.915886 2.055088 12 6 0 1.335863 0.087701 2.137751 13 1 0 1.927252 -0.804061 2.099277 14 6 0 1.991618 1.449690 2.215362 15 1 0 1.401708 2.339260 2.168565 16 1 0 3.057125 1.531644 2.296342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065481 0.000000 3 H 1.071056 1.844025 0.000000 4 C 1.353077 2.104693 2.105707 0.000000 5 H 2.099585 3.047603 2.419927 1.070731 0.000000 6 C 2.477243 2.669069 3.461393 1.513313 2.258700 7 H 2.749933 2.505206 3.818010 2.262648 3.196668 8 H 3.434385 3.732075 4.336331 2.247166 2.596100 9 C 2.224586 2.170061 2.578669 2.812545 3.460865 10 H 2.182146 2.605537 2.272719 2.547274 2.876793 11 H 2.626821 2.321108 2.751249 3.570966 4.250406 12 C 2.742911 2.462655 3.480771 2.900505 3.708016 13 H 3.388946 2.784993 4.171044 3.685676 4.604796 14 C 3.254856 3.325421 4.062944 2.722831 3.295809 15 H 3.194550 3.595580 3.847386 2.412493 2.644229 16 H 4.127838 4.075217 5.022762 3.485679 4.066557 6 7 8 9 10 6 C 0.000000 7 H 1.068745 0.000000 8 H 1.071523 1.841883 0.000000 9 C 3.369164 3.339760 4.244817 0.000000 10 H 3.434020 3.724123 4.182783 1.068125 0.000000 11 H 4.197311 4.024490 5.154562 1.070452 1.840019 12 C 2.787699 2.506282 3.575796 1.354227 2.104623 13 H 3.323688 2.698021 4.123858 2.113091 3.057430 14 C 2.225414 2.305947 2.598346 2.464773 2.643044 15 H 2.291451 2.809321 2.470748 2.715118 2.451024 16 H 2.544643 2.424764 2.629720 3.428511 3.707972 11 12 13 14 15 11 H 0.000000 12 C 2.115792 0.000000 13 H 2.455130 1.070729 0.000000 14 C 3.457551 1.513622 2.257656 0.000000 15 H 3.784283 2.252733 3.187706 1.068419 0.000000 16 H 4.345082 2.252303 2.602108 1.071718 1.846341 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 -0.647658 -1.470493 -0.233000 2 1 0 -0.148949 -1.354512 -1.167392 3 1 0 -0.605048 -2.414702 0.270801 4 6 0 -1.346476 -0.444133 0.304639 5 1 0 -1.863674 -0.584722 1.231572 6 6 0 -1.384844 0.887662 -0.412973 7 1 0 -0.845390 1.046990 -1.321720 8 1 0 -1.959736 1.695266 -0.006233 9 6 0 1.436773 -0.840499 0.222012 10 1 0 0.975028 -1.046240 1.162945 11 1 0 1.974370 -1.624818 -0.269618 12 6 0 1.358002 0.398610 -0.318669 13 1 0 1.817239 0.615637 -1.261251 14 6 0 0.590775 1.464873 0.433327 15 1 0 0.063692 1.222872 1.330622 16 1 0 0.553029 2.468106 0.058255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075239 3.7213916 2.3423886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7360260464 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) = -231.551077333 A.U. after 13 cycles Convg = 0.2302D-08 -V/T = 2.0030 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 0.005422469 0.011667693 -0.004433946 2 1 -0.006355651 -0.000069808 -0.023686463 3 1 -0.001579099 -0.004437927 -0.003566620 4 6 0.061917728 -0.021278946 -0.041547581 5 1 0.005507415 0.004843991 0.001636652 6 6 -0.066798173 0.003308502 0.064981298 7 1 -0.002199702 -0.000019833 -0.027212987 8 1 0.001113860 -0.000326061 -0.007357025 9 6 0.014037567 0.002389495 0.003104013 10 1 -0.002872192 -0.006669180 0.022422877 11 1 -0.003574301 -0.000301525 0.000656143 12 6 0.010655453 0.066764039 0.044310790 13 1 0.005000025 0.001818438 0.000104603 14 6 -0.017953518 -0.056642039 -0.068671060 15 1 -0.001571458 -0.002018346 0.028902045 16 1 -0.000750422 0.000971508 0.010357261 ------------------------------------------------------------------- Cartesian Forces: Max 0.068671060 RMS 0.026191666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045457530 RMS 0.005857985 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 --- 0.00513 0.01787 0.02351 0.02719 0.02736 Eigenvalues --- 0.02945 0.02987 0.03361 0.03672 0.03876 Eigenvalues --- 0.03929 0.04109 0.04258 0.04482 0.04867 Eigenvalues --- 0.05201 0.05335 0.05680 0.06052 0.06293 Eigenvalues --- 0.06927 0.07555 0.08475 0.09105 0.09724 Eigenvalues --- 0.10383 0.10761 0.13289 0.19005 0.21199 Eigenvalues --- 0.26387 0.27826 0.28155 0.28651 0.29752 Eigenvalues --- 0.30225 0.31000 0.31803 0.35650 0.37230 Eigenvalues --- 0.37230 0.37375 Eigenvectors required to have negative eigenvalues: R16 D104 D62 R22 D114 1 0.26537 0.17311 -0.16686 0.16584 0.16582 D103 D12 D113 R14 D99 1 0.16181 0.15530 0.15452 -0.14762 0.14359 RFO step: Lambda0=5.132864019D-03 Lambda=-4.29151935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.015 Iteration 1 RMS(Cart)= 0.02953720 RMS(Int)= 0.00122653 Iteration 2 RMS(Cart)= 0.00069896 RMS(Int)= 0.00062323 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00062323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01347 -0.00464 0.00000 0.00052 0.00117 2.01464 R2 2.02400 0.00042 0.00000 -0.00019 -0.00006 2.02394 R3 2.55694 -0.00299 0.00000 -0.00945 -0.00839 2.54855 R4 4.20386 0.00425 0.00000 0.00534 0.00540 4.20925 R5 4.12366 0.00823 0.00000 -0.01246 -0.01212 4.11154 R6 4.96397 0.00330 0.00000 -0.00287 -0.00243 4.96154 R7 5.18335 -0.00050 0.00000 -0.01275 -0.01368 5.16967 R8 4.10082 0.00749 0.00000 -0.00105 -0.00058 4.10024 R9 4.65374 0.00864 0.00000 -0.08320 -0.08346 4.57029 R10 4.87298 0.00508 0.00000 -0.00766 -0.00706 4.86592 R11 2.02339 0.00162 0.00000 0.00017 0.00017 2.02356 R12 2.85975 -0.04546 0.00000 0.01667 0.01778 2.87753 R13 5.31494 -0.00369 0.00000 -0.02748 -0.02877 5.28617 R14 4.81365 0.00628 0.00000 -0.09533 -0.09600 4.71765 R15 5.14540 -0.01414 0.00000 0.06461 0.06327 5.20867 R16 4.55895 0.00200 0.00000 0.17526 0.17527 4.73422 R17 2.01964 -0.00412 0.00000 -0.00066 -0.00116 2.01848 R18 2.02489 0.00071 0.00000 -0.00105 -0.00026 2.02463 R19 4.20542 -0.00545 0.00000 -0.00912 -0.00973 4.19569 R20 4.33021 -0.00135 0.00000 0.03721 0.03727 4.36748 R21 4.80868 0.00464 0.00000 -0.02690 -0.02615 4.78253 R22 4.73619 -0.00921 0.00000 0.10839 0.10725 4.84344 R23 4.35761 -0.00325 0.00000 -0.00041 -0.00011 4.35750 R24 4.91016 -0.00080 0.00000 -0.02284 -0.02291 4.88725 R25 2.01846 -0.00528 0.00000 -0.00039 -0.00024 2.01822 R26 2.02286 0.00106 0.00000 0.00059 0.00071 2.02357 R27 2.55912 -0.00392 0.00000 -0.00494 -0.00389 2.55523 R28 2.02338 0.00124 0.00000 0.00126 0.00126 2.02464 R29 2.86033 -0.04368 0.00000 0.01807 0.01945 2.87978 R30 2.01902 -0.00305 0.00000 0.00015 0.00080 2.01982 R31 2.02525 -0.00111 0.00000 -0.00196 -0.00151 2.02375 A1 2.08271 -0.00347 0.00000 0.00411 0.00385 2.08656 A2 2.10322 0.00012 0.00000 -0.00140 -0.00156 2.10166 A3 1.76378 0.00009 0.00000 -0.00037 -0.00096 1.76282 A4 1.07806 0.00179 0.00000 0.01404 0.01435 1.09241 A5 2.09711 0.00333 0.00000 -0.00226 -0.00219 2.09492 A6 1.41102 0.00092 0.00000 0.01284 0.01336 1.42438 A7 1.48575 -0.00045 0.00000 -0.02115 -0.02081 1.46494 A8 2.19732 -0.00020 0.00000 -0.00335 -0.00385 2.19347 A9 2.17199 -0.00281 0.00000 -0.01092 -0.01249 2.15950 A10 1.44362 -0.00353 0.00000 0.01452 0.01424 1.45786 A11 0.76422 -0.00287 0.00000 0.00309 0.00297 0.76719 A12 0.85496 -0.00199 0.00000 0.00408 0.00448 0.85944 A13 0.80892 0.00014 0.00000 -0.00372 -0.00347 0.80544 A14 2.08731 0.00072 0.00000 0.01228 0.01242 2.09973 A15 2.08544 -0.00104 0.00000 -0.00890 -0.00990 2.07555 A16 1.75498 -0.00402 0.00000 -0.00714 -0.00825 1.74673 A17 1.97277 -0.00470 0.00000 0.01004 0.00827 1.98104 A18 2.11043 0.00032 0.00000 -0.00337 -0.00256 2.10787 A19 2.07708 -0.00065 0.00000 -0.01491 -0.01518 2.06190 A20 1.68855 0.00015 0.00000 -0.01656 -0.01669 1.67186 A21 1.97666 0.00093 0.00000 0.02789 0.02773 2.00438 A22 1.57570 0.00015 0.00000 0.03057 0.03087 1.60658 A23 1.70639 -0.00298 0.00000 0.01115 0.01027 1.71667 A24 1.97242 -0.00252 0.00000 0.00492 0.00398 1.97640 A25 0.92244 -0.00673 0.00000 0.00333 0.00364 0.92608 A26 1.08313 -0.00744 0.00000 -0.00168 -0.00153 1.08160 A27 1.04878 -0.00501 0.00000 0.01415 0.01426 1.06304 A28 1.03249 -0.00651 0.00000 0.01093 0.01114 1.04362 A29 2.11953 0.00950 0.00000 -0.01125 -0.01087 2.10867 A30 2.09081 0.00235 0.00000 -0.00344 -0.00315 2.08766 A31 2.02580 0.00613 0.00000 0.03413 0.03200 2.05780 A32 2.07283 -0.01181 0.00000 0.01479 0.01379 2.08663 A33 1.88190 0.00150 0.00000 0.00391 0.00382 1.88573 A34 1.24557 -0.00126 0.00000 -0.02371 -0.02334 1.22223 A35 1.51083 0.00254 0.00000 -0.03574 -0.03533 1.47550 A36 1.44061 0.00103 0.00000 0.01849 0.01945 1.46006 A37 0.77677 -0.00205 0.00000 0.00332 0.00322 0.78000 A38 1.63573 -0.00827 0.00000 -0.02722 -0.02781 1.60791 A39 0.77976 -0.00283 0.00000 0.00222 0.00222 0.78197 A40 0.83534 -0.00124 0.00000 0.00202 0.00252 0.83786 A41 1.77471 0.00075 0.00000 -0.00640 -0.00688 1.76783 A42 1.47000 -0.00004 0.00000 0.01395 0.01426 1.48426 A43 0.79807 0.00036 0.00000 0.00091 0.00125 0.79932 A44 1.07407 0.00207 0.00000 0.01018 0.01054 1.08461 A45 1.52984 -0.00145 0.00000 -0.01930 -0.01904 1.51080 A46 2.11773 -0.00135 0.00000 -0.00356 -0.00531 2.11242 A47 2.23158 -0.00067 0.00000 -0.00074 -0.00082 2.23076 A48 1.39511 -0.00225 0.00000 0.01888 0.01876 1.41387 A49 2.07208 -0.00476 0.00000 0.00861 0.00819 2.08028 A50 2.09764 0.00092 0.00000 0.00991 0.00994 2.10758 A51 2.11327 0.00380 0.00000 -0.01800 -0.01799 2.09529 A52 1.09948 -0.00698 0.00000 -0.01698 -0.01659 1.08288 A53 2.07058 -0.00163 0.00000 0.00381 0.00389 2.07446 A54 1.66481 0.00048 0.00000 0.01669 0.01548 1.68029 A55 1.05672 -0.00658 0.00000 -0.01724 -0.01704 1.03968 A56 1.67434 -0.00065 0.00000 0.00115 0.00204 1.67637 A57 1.94178 0.00027 0.00000 -0.00195 -0.00388 1.93790 A58 2.03492 -0.00530 0.00000 -0.01115 -0.01162 2.02329 A59 1.54311 -0.00056 0.00000 0.05791 0.05767 1.60078 A60 2.10829 -0.00004 0.00000 -0.00463 -0.00471 2.10358 A61 2.06654 0.00175 0.00000 0.01285 0.01213 2.07868 A62 2.10828 -0.00173 0.00000 -0.00791 -0.00744 2.10084 A63 0.91959 -0.00595 0.00000 -0.00863 -0.00826 0.91133 A64 0.87080 -0.00684 0.00000 -0.00249 -0.00206 0.86874 A65 1.41341 0.00699 0.00000 -0.01579 -0.01589 1.39752 A66 2.23281 -0.00316 0.00000 -0.00747 -0.00910 2.22372 A67 1.64921 0.00252 0.00000 0.02076 0.01947 1.66868 A68 0.76117 -0.00329 0.00000 0.00598 0.00577 0.76694 A69 1.86596 0.00215 0.00000 0.02567 0.02518 1.89114 A70 1.45186 0.00237 0.00000 -0.03719 -0.03652 1.41534 A71 2.06686 0.00224 0.00000 0.02679 0.02462 2.09148 A72 1.24286 0.00240 0.00000 -0.00648 -0.00614 1.23672 A73 1.39308 0.00378 0.00000 0.01645 0.01783 1.41091 A74 2.10336 0.00616 0.00000 0.00502 0.00483 2.10819 A75 2.09834 -0.00296 0.00000 -0.01581 -0.01584 2.08250 A76 2.08125 -0.00297 0.00000 0.01154 0.01117 2.09242 D1 3.11325 -0.00083 0.00000 0.03524 0.03553 -3.13440 D2 -0.02926 -0.00245 0.00000 0.04553 0.04526 0.01600 D3 -0.99548 -0.00246 0.00000 0.07340 0.07308 -0.92240 D4 -1.34896 -0.00348 0.00000 0.08881 0.08940 -1.25956 D5 -0.00996 0.00037 0.00000 0.00631 0.00613 -0.00383 D6 3.13072 -0.00124 0.00000 0.01661 0.01586 -3.13661 D7 2.16450 -0.00126 0.00000 0.04447 0.04368 2.20818 D8 1.81102 -0.00228 0.00000 0.05988 0.06000 1.87102 D9 -1.86388 0.00034 0.00000 0.04787 0.04771 -1.81617 D10 1.27680 -0.00127 0.00000 0.05817 0.05744 1.33423 D11 0.31058 -0.00129 0.00000 0.08603 0.08526 0.39583 D12 -0.04290 -0.00231 0.00000 0.10144 0.10158 0.05868 D13 -2.23598 0.00190 0.00000 0.00173 0.00227 -2.23371 D14 0.90470 0.00028 0.00000 0.01203 0.01200 0.91670 D15 -0.06152 0.00026 0.00000 0.03989 0.03982 -0.02170 D16 -0.41500 -0.00075 0.00000 0.05530 0.05614 -0.35886 D17 -3.03324 -0.00246 0.00000 -0.02013 -0.02016 -3.05340 D18 1.99821 0.00232 0.00000 -0.08273 -0.08270 1.91551 D19 -2.02307 -0.00045 0.00000 -0.07750 -0.07761 -2.10068 D20 -0.90074 -0.00102 0.00000 -0.01278 -0.01309 -0.91383 D21 -2.15248 0.00376 0.00000 -0.07538 -0.07563 -2.22812 D22 0.10943 0.00099 0.00000 -0.07015 -0.07054 0.03888 D23 -2.55933 -0.00507 0.00000 0.04982 0.04945 -2.50988 D24 2.47211 -0.00029 0.00000 -0.01277 -0.01309 2.45902 D25 -1.54917 -0.00305 0.00000 -0.00755 -0.00800 -1.55717 D26 2.66812 -0.00202 0.00000 0.04608 0.04628 2.71440 D27 1.41637 0.00276 0.00000 -0.01652 -0.01626 1.40012 D28 -2.60490 -0.00001 0.00000 -0.01130 -0.01117 -2.61607 D29 -1.99981 0.00437 0.00000 -0.05865 -0.05855 -2.05836 D30 -0.03496 0.00891 0.00000 0.03986 0.04005 0.00509 D31 3.11089 -0.00344 0.00000 0.01174 0.01251 3.12341 D32 -1.48766 0.00306 0.00000 0.05508 0.05649 -1.43117 D33 3.10571 0.00727 0.00000 0.05031 0.04983 -3.12764 D34 -0.03163 -0.00508 0.00000 0.02219 0.02230 -0.00933 D35 1.65301 0.00142 0.00000 0.06552 0.06628 1.71928 D36 0.82442 0.01064 0.00000 0.06277 0.06290 0.88732 D37 -2.31291 -0.00172 0.00000 0.03465 0.03536 -2.27755 D38 -0.62828 0.00479 0.00000 0.07798 0.07934 -0.54894 D39 1.11995 0.00895 0.00000 0.07137 0.07122 1.19117 D40 -2.01738 -0.00340 0.00000 0.04326 0.04368 -1.97370 D41 -0.33275 0.00311 0.00000 0.08659 0.08766 -0.24509 D42 2.44053 0.00048 0.00000 0.02829 0.02814 2.46867 D43 1.34453 0.00409 0.00000 0.02673 0.02707 1.37160 D44 1.93563 0.00247 0.00000 -0.02972 -0.02969 1.90594 D45 -2.22271 0.00540 0.00000 -0.03805 -0.03808 -2.26080 D46 -1.53951 -0.00213 0.00000 0.02332 0.02328 -1.51623 D47 -2.63551 0.00148 0.00000 0.02176 0.02221 -2.61330 D48 -2.04441 -0.00014 0.00000 -0.03469 -0.03455 -2.07896 D49 0.08043 0.00279 0.00000 -0.04302 -0.04295 0.03749 D50 -2.12504 -0.00086 0.00000 0.07715 0.07654 -2.04851 D51 3.06213 0.00275 0.00000 0.07559 0.07547 3.13761 D52 -2.62994 0.00113 0.00000 0.01914 0.01871 -2.61124 D53 -0.50511 0.00406 0.00000 0.01081 0.01031 -0.49479 D54 -2.56373 -0.00434 0.00000 0.07911 0.07893 -2.48480 D55 2.62345 -0.00073 0.00000 0.07755 0.07786 2.70132 D56 -3.06863 -0.00235 0.00000 0.02110 0.02110 -3.04753 D57 -0.94379 0.00058 0.00000 0.01277 0.01271 -0.93108 D58 -1.08348 -0.00422 0.00000 0.03465 0.03431 -1.04916 D59 1.56158 0.00213 0.00000 -0.01182 -0.01144 1.55014 D60 2.55205 0.00315 0.00000 0.00156 0.00137 2.55341 D61 0.11213 0.00105 0.00000 -0.07343 -0.07283 0.03930 D62 2.23275 0.00199 0.00000 -0.10907 -0.10832 2.12444 D63 -2.47334 0.00074 0.00000 0.01465 0.01486 -2.45849 D64 -1.48287 0.00176 0.00000 0.02804 0.02766 -1.45521 D65 2.36040 -0.00034 0.00000 -0.04695 -0.04653 2.31386 D66 -1.80217 0.00060 0.00000 -0.08259 -0.08202 -1.88419 D67 1.89573 0.00342 0.00000 0.05111 0.05129 1.94702 D68 2.88619 0.00444 0.00000 0.06449 0.06410 2.95029 D69 0.44628 0.00234 0.00000 -0.01050 -0.01010 0.43618 D70 2.56690 0.00328 0.00000 -0.04614 -0.04559 2.52132 D71 2.33888 0.00359 0.00000 0.04581 0.04577 2.38465 D72 -2.95383 0.00460 0.00000 0.05919 0.05857 -2.89526 D73 0.88944 0.00250 0.00000 -0.01579 -0.01562 0.87381 D74 3.01006 0.00345 0.00000 -0.05144 -0.05111 2.95895 D75 -0.98093 -0.01326 0.00000 -0.02744 -0.02681 -1.00774 D76 2.15645 -0.00100 0.00000 0.00036 0.00067 2.15712 D77 0.48077 -0.00044 0.00000 0.03541 0.03581 0.51658 D78 0.93406 -0.00801 0.00000 0.00188 0.00050 0.93455 D79 -2.15688 -0.00003 0.00000 0.05609 0.05606 -2.10082 D80 1.01677 -0.00009 0.00000 0.02609 0.02626 1.04303 D81 1.46698 0.00066 0.00000 0.03053 0.03066 1.49763 D82 1.00870 0.00291 0.00000 -0.02469 -0.02447 0.98423 D83 -3.11062 0.00093 0.00000 0.00043 0.00071 -3.10991 D84 -0.03017 -0.00364 0.00000 0.08606 0.08539 0.05522 D85 -1.86640 0.00113 0.00000 0.01952 0.01943 -1.84696 D86 1.26231 0.00008 0.00000 0.04733 0.04674 1.30905 D87 -0.38363 -0.00240 0.00000 0.03382 0.03351 -0.35012 D88 -2.21985 0.00237 0.00000 -0.03273 -0.03245 -2.25230 D89 0.90885 0.00132 0.00000 -0.00492 -0.00515 0.90371 D90 -1.30540 -0.00607 0.00000 0.07034 0.07001 -1.23539 D91 3.14156 -0.00130 0.00000 0.00380 0.00405 -3.13757 D92 -0.01292 -0.00235 0.00000 0.03161 0.03136 0.01844 D93 1.85695 -0.00366 0.00000 0.04027 0.03959 1.89654 D94 0.02073 0.00111 0.00000 -0.02627 -0.02637 -0.00564 D95 -3.13375 0.00006 0.00000 0.00154 0.00093 -3.13282 D96 -0.05453 -0.00049 0.00000 0.03550 0.03534 -0.01919 D97 -0.59607 0.00745 0.00000 0.05660 0.05720 -0.53887 D98 -0.65058 0.00428 0.00000 0.08728 0.08834 -0.56224 D99 0.81388 0.01146 0.00000 0.09588 0.09624 0.91012 D100 -2.30414 -0.00029 0.00000 0.05838 0.05930 -2.24484 D101 0.24056 -0.00146 0.00000 0.05484 0.05400 0.29456 D102 -0.30098 0.00648 0.00000 0.07594 0.07586 -0.22513 D103 -0.35548 0.00331 0.00000 0.10661 0.10699 -0.24849 D104 1.10897 0.01049 0.00000 0.11522 0.11489 1.22386 D105 -2.00905 -0.00126 0.00000 0.07772 0.07796 -1.93110 D106 -0.94806 -0.00219 0.00000 0.02187 0.02162 -0.92645 D107 -1.48961 0.00575 0.00000 0.04296 0.04347 -1.44613 D108 -1.54411 0.00258 0.00000 0.07364 0.07461 -1.46950 D109 -0.07966 0.00976 0.00000 0.08225 0.08251 0.00286 D110 3.08551 -0.00199 0.00000 0.04474 0.04557 3.13108 D111 2.18064 -0.00323 0.00000 0.04970 0.04890 2.22954 D112 1.63910 0.00471 0.00000 0.07080 0.07075 1.70985 D113 1.58460 0.00154 0.00000 0.10147 0.10189 1.68649 D114 3.04905 0.00872 0.00000 0.11008 0.10979 -3.12434 D115 -0.06897 -0.00303 0.00000 0.07258 0.07285 0.00388 Item Value Threshold Converged? Maximum Force 0.045458 0.000450 NO RMS Force 0.005858 0.000300 NO Maximum Displacement 0.141817 0.001800 NO RMS Displacement 0.029471 0.001200 NO Predicted change in Energy= 5.127112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247850 0.670614 -0.020289 2 1 0 0.282815 -0.254010 -0.014547 3 1 0 -1.318726 0.664953 -0.037153 4 6 0 0.420561 1.841655 0.006282 5 1 0 -0.114393 2.769280 0.007104 6 6 0 1.943039 1.820311 0.023209 7 1 0 2.477526 0.895625 0.009605 8 1 0 2.485461 2.744232 0.027402 9 6 0 -0.034548 0.054480 2.109588 10 1 0 -0.600352 0.960282 2.107068 11 1 0 -0.550068 -0.883425 2.074243 12 6 0 1.316833 0.083432 2.145555 13 1 0 1.880899 -0.827453 2.144248 14 6 0 2.027897 1.429871 2.207225 15 1 0 1.471374 2.342233 2.224717 16 1 0 3.097795 1.456598 2.245644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066099 0.000000 3 H 1.071023 1.846602 0.000000 4 C 1.348636 2.100291 2.100389 0.000000 5 H 2.103084 3.049348 2.424988 1.070824 0.000000 6 C 2.474609 2.657175 3.460868 1.522722 2.265795 7 H 2.734813 2.477701 3.803541 2.264087 3.198224 8 H 3.431204 3.720600 4.335829 2.253643 2.600054 9 C 2.227442 2.169754 2.574934 2.797323 3.434669 10 H 2.175733 2.599180 2.280562 2.496474 2.813979 11 H 2.625536 2.335145 2.728792 3.555931 4.219612 12 C 2.735672 2.418492 3.471103 2.910523 3.719564 13 H 3.385409 2.746471 4.150106 3.718551 4.635198 14 C 3.273732 3.288926 4.101490 2.756310 3.350217 15 H 3.284829 3.628699 3.964087 2.505243 2.759499 16 H 4.116500 3.994841 5.034235 3.511495 4.129449 6 7 8 9 10 6 C 0.000000 7 H 1.068132 0.000000 8 H 1.071387 1.848710 0.000000 9 C 3.373720 3.380528 4.233286 0.000000 10 H 3.398670 3.725167 4.126710 1.067997 0.000000 11 H 4.210999 4.073583 5.154017 1.070830 1.844684 12 C 2.813048 2.563036 3.596126 1.352169 2.108541 13 H 3.393129 2.807430 4.195649 2.109015 3.058428 14 C 2.220264 2.305888 2.586221 2.480909 2.671748 15 H 2.311171 2.830502 2.453196 2.741326 2.493127 16 H 2.530804 2.387320 2.636959 3.434533 3.733875 11 12 13 14 15 11 H 0.000000 12 C 2.103620 0.000000 13 H 2.432618 1.071393 0.000000 14 C 3.466255 1.523914 2.262982 0.000000 15 H 3.809690 2.265465 3.197045 1.068844 0.000000 16 H 4.337279 2.251095 2.589982 1.070921 1.852034 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 -0.692135 -1.444469 -0.267179 2 1 0 -0.169680 -1.297570 -1.184800 3 1 0 -0.677004 -2.407655 0.200938 4 6 0 -1.358278 -0.423831 0.310204 5 1 0 -1.876977 -0.571686 1.235273 6 6 0 -1.368698 0.933156 -0.380564 7 1 0 -0.862138 1.078121 -1.309697 8 1 0 -1.908359 1.747251 0.059761 9 6 0 1.399958 -0.886632 0.255755 10 1 0 0.891783 -1.070721 1.176888 11 1 0 1.921493 -1.690244 -0.222665 12 6 0 1.380375 0.340647 -0.311488 13 1 0 1.888374 0.520323 -1.237521 14 6 0 0.641313 1.471396 0.393855 15 1 0 0.145535 1.303439 1.325747 16 1 0 0.631766 2.447133 -0.047416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3867943 3.7128126 2.3247429 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3256723049 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) = -231.550743827 A.U. after 12 cycles Convg = 0.9893D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002552756 0.010938115 -0.004823660 2 1 -0.006530614 -0.000178286 -0.025123004 3 1 -0.001536255 -0.005210753 -0.003378827 4 6 0.068576981 -0.016599368 -0.040982933 5 1 0.004726006 0.004285517 0.001802298 6 6 -0.069681086 -0.000868003 0.067123038 7 1 -0.001276004 0.000912664 -0.026647100 8 1 0.001786233 -0.000660043 -0.007972322 9 6 0.015017374 0.000012368 0.003885921 10 1 -0.003047979 -0.006404299 0.023372732 11 1 -0.005101036 0.000561888 0.001245724 12 6 0.015910882 0.068681488 0.044934083 13 1 0.004929404 0.002019644 -0.001596838 14 6 -0.026357211 -0.056479006 -0.069988552 15 1 -0.000119398 -0.002992261 0.026435078 16 1 0.000149948 0.001980335 0.011714361 ------------------------------------------------------------------- Cartesian Forces: Max 0.069988552 RMS 0.027089684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046637436 RMS 0.006024467 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 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00343 0.01757 0.02049 0.02612 0.02782 Eigenvalues --- 0.02973 0.03028 0.03317 0.03490 0.03830 Eigenvalues --- 0.03897 0.04176 0.04256 0.04369 0.04843 Eigenvalues --- 0.05159 0.05328 0.05630 0.05967 0.06286 Eigenvalues --- 0.06976 0.07555 0.08340 0.09138 0.09747 Eigenvalues --- 0.10401 0.10805 0.13327 0.19307 0.20076 Eigenvalues --- 0.26145 0.27771 0.28118 0.28654 0.29904 Eigenvalues --- 0.30360 0.30990 0.31845 0.35492 0.37230 Eigenvalues --- 0.37234 0.37650 Eigenvectors required to have negative eigenvalues: R16 D12 D104 R14 D114 1 0.23050 0.17059 0.16905 -0.16146 0.15856 D103 D62 D11 R22 D84 1 0.15318 -0.15219 0.14588 0.14395 0.14385 RFO step: Lambda0=5.011195569D-03 Lambda=-4.65846137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02713282 RMS(Int)= 0.00088465 Iteration 2 RMS(Cart)= 0.00050161 RMS(Int)= 0.00051888 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00051888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01464 -0.00507 0.00000 -0.00480 -0.00403 2.01061 R2 2.02394 0.00048 0.00000 0.00050 0.00073 2.02467 R3 2.54855 -0.00171 0.00000 0.00125 0.00225 2.55080 R4 4.20925 0.00455 0.00000 0.00093 0.00079 4.21005 R5 4.11154 0.00839 0.00000 0.03697 0.03741 4.14895 R6 4.96154 0.00352 0.00000 0.00550 0.00578 4.96733 R7 5.16967 0.00005 0.00000 0.01994 0.01863 5.18830 R8 4.10024 0.00760 0.00000 0.02263 0.02323 4.12347 R9 4.57029 0.00931 0.00000 0.11319 0.11276 4.68305 R10 4.86592 0.00554 0.00000 0.01409 0.01440 4.88032 R11 2.02356 0.00135 0.00000 0.00160 0.00160 2.02517 R12 2.87753 -0.04664 0.00000 -0.07110 -0.07037 2.80716 R13 5.28617 -0.00301 0.00000 0.02448 0.02293 5.30911 R14 4.71765 0.00682 0.00000 0.12156 0.12087 4.83852 R15 5.20867 -0.01583 0.00000 -0.06771 -0.06792 5.14075 R16 4.73422 -0.00009 0.00000 -0.12058 -0.11972 4.61451 R17 2.01848 -0.00373 0.00000 -0.00395 -0.00413 2.01435 R18 2.02463 0.00053 0.00000 0.00214 0.00270 2.02732 R19 4.19569 -0.00549 0.00000 -0.00507 -0.00566 4.19003 R20 4.36748 -0.00145 0.00000 -0.01342 -0.01397 4.35351 R21 4.78253 0.00512 0.00000 0.02702 0.02723 4.80976 R22 4.84344 -0.01074 0.00000 -0.09955 -0.09923 4.74421 R23 4.35750 -0.00263 0.00000 -0.00384 -0.00439 4.35311 R24 4.88725 -0.00089 0.00000 0.01721 0.01711 4.90436 R25 2.01822 -0.00544 0.00000 -0.00391 -0.00345 2.01477 R26 2.02357 0.00111 0.00000 0.00060 0.00078 2.02435 R27 2.55523 -0.00361 0.00000 0.00014 0.00112 2.55635 R28 2.02464 0.00088 0.00000 0.00055 0.00055 2.02519 R29 2.87978 -0.04528 0.00000 -0.06876 -0.06767 2.81211 R30 2.01982 -0.00315 0.00000 -0.00303 -0.00256 2.01727 R31 2.02375 -0.00099 0.00000 0.00071 0.00115 2.02490 A1 2.08656 -0.00349 0.00000 -0.00799 -0.00834 2.07822 A2 2.10166 -0.00027 0.00000 0.00558 0.00526 2.10692 A3 1.76282 0.00012 0.00000 0.00736 0.00649 1.76931 A4 1.09241 0.00199 0.00000 -0.01255 -0.01199 1.08042 A5 2.09492 0.00377 0.00000 0.00277 0.00286 2.09777 A6 1.42438 0.00111 0.00000 -0.01666 -0.01600 1.40838 A7 1.46494 -0.00060 0.00000 0.02490 0.02531 1.49025 A8 2.19347 -0.00009 0.00000 0.00398 0.00327 2.19674 A9 2.15950 -0.00299 0.00000 0.01038 0.00854 2.16804 A10 1.45786 -0.00395 0.00000 -0.01807 -0.01832 1.43954 A11 0.76719 -0.00300 0.00000 -0.00543 -0.00546 0.76173 A12 0.85944 -0.00216 0.00000 -0.00578 -0.00532 0.85412 A13 0.80544 0.00031 0.00000 0.00058 0.00089 0.80633 A14 2.09973 0.00065 0.00000 -0.00452 -0.00462 2.09512 A15 2.07555 -0.00112 0.00000 0.01308 0.01249 2.08804 A16 1.74673 -0.00402 0.00000 0.00582 0.00494 1.75167 A17 1.98104 -0.00446 0.00000 -0.01205 -0.01376 1.96728 A18 2.10787 0.00049 0.00000 -0.00845 -0.00787 2.10001 A19 2.06190 -0.00061 0.00000 0.01634 0.01596 2.07786 A20 1.67186 0.00019 0.00000 0.01778 0.01786 1.68972 A21 2.00438 0.00078 0.00000 -0.02831 -0.02817 1.97622 A22 1.60658 0.00006 0.00000 -0.03232 -0.03190 1.57467 A23 1.71667 -0.00330 0.00000 -0.01272 -0.01303 1.70364 A24 1.97640 -0.00281 0.00000 -0.00568 -0.00623 1.97017 A25 0.92608 -0.00683 0.00000 -0.00932 -0.00906 0.91702 A26 1.08160 -0.00734 0.00000 -0.00813 -0.00803 1.07357 A27 1.06304 -0.00517 0.00000 -0.01457 -0.01456 1.04848 A28 1.04362 -0.00634 0.00000 -0.01666 -0.01673 1.02689 A29 2.10867 0.00969 0.00000 0.01540 0.01593 2.12459 A30 2.08766 0.00238 0.00000 0.00382 0.00398 2.09164 A31 2.05780 0.00616 0.00000 -0.01363 -0.01507 2.04273 A32 2.08663 -0.01232 0.00000 -0.01930 -0.01998 2.06664 A33 1.88573 0.00146 0.00000 0.00103 0.00089 1.88662 A34 1.22223 -0.00096 0.00000 0.02256 0.02249 1.24472 A35 1.47550 0.00253 0.00000 0.03470 0.03510 1.51060 A36 1.46006 0.00077 0.00000 -0.01309 -0.01224 1.44782 A37 0.78000 -0.00219 0.00000 -0.00545 -0.00532 0.77468 A38 1.60791 -0.00860 0.00000 0.01189 0.01154 1.61945 A39 0.78197 -0.00299 0.00000 -0.00594 -0.00586 0.77611 A40 0.83786 -0.00129 0.00000 -0.00383 -0.00330 0.83456 A41 1.76783 0.00070 0.00000 0.01503 0.01423 1.78206 A42 1.48426 0.00018 0.00000 -0.02150 -0.02097 1.46329 A43 0.79932 0.00062 0.00000 -0.00241 -0.00201 0.79731 A44 1.08461 0.00215 0.00000 -0.00595 -0.00527 1.07933 A45 1.51080 -0.00171 0.00000 0.02113 0.02151 1.53231 A46 2.11242 -0.00132 0.00000 0.00705 0.00518 2.11760 A47 2.23076 -0.00051 0.00000 -0.00143 -0.00182 2.22894 A48 1.41387 -0.00254 0.00000 -0.01923 -0.01937 1.39450 A49 2.08028 -0.00502 0.00000 -0.01010 -0.01050 2.06978 A50 2.10758 0.00058 0.00000 -0.00085 -0.00109 2.10649 A51 2.09529 0.00446 0.00000 0.01128 0.01128 2.10656 A52 1.08288 -0.00669 0.00000 0.00449 0.00461 1.08750 A53 2.07446 -0.00167 0.00000 -0.00346 -0.00368 2.07078 A54 1.68029 0.00052 0.00000 -0.01182 -0.01252 1.66777 A55 1.03968 -0.00626 0.00000 0.00634 0.00613 1.04580 A56 1.67637 -0.00070 0.00000 -0.00181 -0.00100 1.67537 A57 1.93790 0.00030 0.00000 0.00516 0.00375 1.94165 A58 2.02329 -0.00489 0.00000 0.00109 0.00026 2.02356 A59 1.60078 -0.00089 0.00000 -0.05332 -0.05340 1.54737 A60 2.10358 -0.00005 0.00000 0.00532 0.00501 2.10860 A61 2.07868 0.00188 0.00000 -0.00107 -0.00154 2.07714 A62 2.10084 -0.00181 0.00000 -0.00385 -0.00352 2.09732 A63 0.91133 -0.00579 0.00000 -0.00216 -0.00196 0.90937 A64 0.86874 -0.00685 0.00000 -0.00701 -0.00684 0.86190 A65 1.39752 0.00741 0.00000 0.02156 0.02140 1.41892 A66 2.22372 -0.00301 0.00000 0.00817 0.00696 2.23068 A67 1.66868 0.00237 0.00000 -0.01108 -0.01162 1.65706 A68 0.76694 -0.00336 0.00000 -0.00683 -0.00692 0.76002 A69 1.89114 0.00195 0.00000 -0.00505 -0.00546 1.88568 A70 1.41534 0.00261 0.00000 0.03769 0.03803 1.45337 A71 2.09148 0.00228 0.00000 -0.01429 -0.01559 2.07589 A72 1.23672 0.00238 0.00000 0.01946 0.01958 1.25629 A73 1.41091 0.00377 0.00000 -0.00810 -0.00711 1.40381 A74 2.10819 0.00623 0.00000 -0.00032 -0.00002 2.10817 A75 2.08250 -0.00287 0.00000 0.01175 0.01149 2.09399 A76 2.09242 -0.00350 0.00000 -0.01148 -0.01153 2.08089 D1 -3.13440 -0.00086 0.00000 -0.04155 -0.04136 3.10742 D2 0.01600 -0.00276 0.00000 -0.05718 -0.05731 -0.04131 D3 -0.92240 -0.00287 0.00000 -0.07722 -0.07738 -0.99977 D4 -1.25956 -0.00371 0.00000 -0.09622 -0.09586 -1.35541 D5 -0.00383 0.00023 0.00000 -0.00450 -0.00464 -0.00847 D6 -3.13661 -0.00166 0.00000 -0.02012 -0.02059 3.12599 D7 2.20818 -0.00178 0.00000 -0.04016 -0.04065 2.16752 D8 1.87102 -0.00261 0.00000 -0.05916 -0.05914 1.81188 D9 -1.81617 0.00023 0.00000 -0.05010 -0.05017 -1.86634 D10 1.33423 -0.00166 0.00000 -0.06572 -0.06612 1.26811 D11 0.39583 -0.00177 0.00000 -0.08576 -0.08619 0.30965 D12 0.05868 -0.00261 0.00000 -0.10477 -0.10467 -0.04599 D13 -2.23371 0.00173 0.00000 0.00154 0.00230 -2.23140 D14 0.91670 -0.00017 0.00000 -0.01409 -0.01365 0.90305 D15 -0.02170 -0.00028 0.00000 -0.03413 -0.03372 -0.05542 D16 -0.35886 -0.00111 0.00000 -0.05313 -0.05220 -0.41106 D17 -3.05340 -0.00252 0.00000 0.02179 0.02165 -3.03175 D18 1.91551 0.00225 0.00000 0.08742 0.08752 2.00303 D19 -2.10068 -0.00067 0.00000 0.07077 0.07090 -2.02978 D20 -0.91383 -0.00083 0.00000 0.01252 0.01210 -0.90173 D21 -2.22812 0.00395 0.00000 0.07815 0.07798 -2.15014 D22 0.03888 0.00102 0.00000 0.06150 0.06136 0.10024 D23 -2.50988 -0.00490 0.00000 -0.05764 -0.05827 -2.56815 D24 2.45902 -0.00012 0.00000 0.00799 0.00761 2.46663 D25 -1.55717 -0.00305 0.00000 -0.00866 -0.00901 -1.56618 D26 2.71440 -0.00171 0.00000 -0.05303 -0.05317 2.66123 D27 1.40012 0.00306 0.00000 0.01260 0.01271 1.41282 D28 -2.61607 0.00014 0.00000 -0.00404 -0.00391 -2.61998 D29 -2.05836 0.00434 0.00000 0.06585 0.06600 -1.99236 D30 0.00509 0.00941 0.00000 -0.01352 -0.01355 -0.00845 D31 3.12341 -0.00362 0.00000 -0.01772 -0.01727 3.10614 D32 -1.43117 0.00295 0.00000 -0.04147 -0.04064 -1.47180 D33 -3.12764 0.00751 0.00000 -0.02924 -0.02956 3.12598 D34 -0.00933 -0.00552 0.00000 -0.03344 -0.03328 -0.04261 D35 1.71928 0.00105 0.00000 -0.05719 -0.05665 1.66263 D36 0.88732 0.01097 0.00000 -0.03407 -0.03411 0.85321 D37 -2.27755 -0.00206 0.00000 -0.03828 -0.03783 -2.31538 D38 -0.54894 0.00451 0.00000 -0.06203 -0.06120 -0.61014 D39 1.19117 0.00921 0.00000 -0.04281 -0.04317 1.14800 D40 -1.97370 -0.00382 0.00000 -0.04702 -0.04689 -2.02059 D41 -0.24509 0.00275 0.00000 -0.07076 -0.07026 -0.31535 D42 2.46867 0.00023 0.00000 -0.02103 -0.02118 2.44749 D43 1.37160 0.00418 0.00000 -0.01586 -0.01557 1.35603 D44 1.90594 0.00187 0.00000 0.05422 0.05437 1.96031 D45 -2.26080 0.00545 0.00000 0.05283 0.05289 -2.20791 D46 -1.51623 -0.00233 0.00000 -0.03194 -0.03199 -1.54822 D47 -2.61330 0.00161 0.00000 -0.02677 -0.02638 -2.63968 D48 -2.07896 -0.00070 0.00000 0.04331 0.04356 -2.03540 D49 0.03749 0.00289 0.00000 0.04192 0.04208 0.07956 D50 -2.04851 -0.00105 0.00000 -0.07267 -0.07314 -2.12165 D51 3.13761 0.00289 0.00000 -0.06750 -0.06754 3.07007 D52 -2.61124 0.00058 0.00000 0.00258 0.00240 -2.60884 D53 -0.49479 0.00417 0.00000 0.00119 0.00092 -0.49387 D54 -2.48480 -0.00428 0.00000 -0.08041 -0.08105 -2.56585 D55 2.70132 -0.00033 0.00000 -0.07524 -0.07545 2.62587 D56 -3.04753 -0.00264 0.00000 -0.00516 -0.00551 -3.05304 D57 -0.93108 0.00094 0.00000 -0.00654 -0.00699 -0.93807 D58 -1.04916 -0.00429 0.00000 -0.04079 -0.04118 -1.09034 D59 1.55014 0.00214 0.00000 0.01417 0.01447 1.56461 D60 2.55341 0.00310 0.00000 0.00862 0.00860 2.56201 D61 0.03930 0.00105 0.00000 0.06269 0.06337 0.10267 D62 2.12444 0.00246 0.00000 0.09642 0.09707 2.22151 D63 -2.45849 0.00039 0.00000 -0.00486 -0.00476 -2.46325 D64 -1.45521 0.00136 0.00000 -0.01041 -0.01064 -1.46585 D65 2.31386 -0.00069 0.00000 0.04366 0.04413 2.35799 D66 -1.88419 0.00071 0.00000 0.07739 0.07783 -1.80635 D67 1.94702 0.00336 0.00000 -0.04157 -0.04149 1.90553 D68 2.95029 0.00433 0.00000 -0.04713 -0.04736 2.90293 D69 0.43618 0.00228 0.00000 0.00695 0.00741 0.44359 D70 2.52132 0.00368 0.00000 0.04068 0.04111 2.56243 D71 2.38465 0.00342 0.00000 -0.03710 -0.03726 2.34739 D72 -2.89526 0.00439 0.00000 -0.04265 -0.04313 -2.93840 D73 0.87381 0.00234 0.00000 0.01142 0.01163 0.88545 D74 2.95895 0.00375 0.00000 0.04515 0.04534 3.00428 D75 -1.00774 -0.01377 0.00000 -0.00221 -0.00183 -1.00957 D76 2.15712 -0.00094 0.00000 0.00168 0.00153 2.15865 D77 0.51658 -0.00035 0.00000 -0.03373 -0.03372 0.48287 D78 0.93455 -0.00853 0.00000 -0.00940 -0.01025 0.92430 D79 -2.10082 0.00014 0.00000 -0.04812 -0.04844 -2.14926 D80 1.04303 -0.00031 0.00000 -0.01820 -0.01800 1.02502 D81 1.49763 0.00035 0.00000 -0.02023 -0.02025 1.47738 D82 0.98423 0.00275 0.00000 0.03507 0.03533 1.01956 D83 -3.10991 0.00026 0.00000 0.00879 0.00954 -3.10037 D84 0.05522 -0.00394 0.00000 -0.08957 -0.08999 -0.03477 D85 -1.84696 0.00119 0.00000 -0.02150 -0.02144 -1.86840 D86 1.30905 0.00001 0.00000 -0.05298 -0.05333 1.25572 D87 -0.35012 -0.00284 0.00000 -0.03523 -0.03512 -0.38524 D88 -2.25230 0.00229 0.00000 0.03284 0.03343 -2.21887 D89 0.90371 0.00111 0.00000 0.00136 0.00154 0.90525 D90 -1.23539 -0.00631 0.00000 -0.08490 -0.08519 -1.32058 D91 -3.13757 -0.00118 0.00000 -0.01683 -0.01664 3.12897 D92 0.01844 -0.00236 0.00000 -0.04831 -0.04853 -0.03010 D93 1.89654 -0.00384 0.00000 -0.04580 -0.04636 1.85017 D94 -0.00564 0.00129 0.00000 0.02227 0.02219 0.01654 D95 -3.13282 0.00011 0.00000 -0.00921 -0.00971 3.14066 D96 -0.01919 -0.00052 0.00000 -0.03048 -0.03063 -0.04982 D97 -0.53887 0.00714 0.00000 -0.03873 -0.03814 -0.57701 D98 -0.56224 0.00389 0.00000 -0.06696 -0.06627 -0.62851 D99 0.91012 0.01138 0.00000 -0.05009 -0.04993 0.86019 D100 -2.24484 -0.00066 0.00000 -0.05485 -0.05430 -2.29915 D101 0.29456 -0.00154 0.00000 -0.04648 -0.04719 0.24736 D102 -0.22513 0.00611 0.00000 -0.05473 -0.05470 -0.27983 D103 -0.24849 0.00287 0.00000 -0.08296 -0.08283 -0.33132 D104 1.22386 0.01036 0.00000 -0.06609 -0.06649 1.15738 D105 -1.93110 -0.00168 0.00000 -0.07085 -0.07086 -2.00196 D106 -0.92645 -0.00219 0.00000 -0.01582 -0.01611 -0.94255 D107 -1.44613 0.00546 0.00000 -0.02406 -0.02361 -1.46975 D108 -1.46950 0.00222 0.00000 -0.05229 -0.05174 -1.52124 D109 0.00286 0.00971 0.00000 -0.03542 -0.03540 -0.03254 D110 3.13108 -0.00233 0.00000 -0.04018 -0.03977 3.09131 D111 2.22954 -0.00338 0.00000 -0.04733 -0.04786 2.18168 D112 1.70985 0.00428 0.00000 -0.05557 -0.05537 1.65449 D113 1.68649 0.00103 0.00000 -0.08380 -0.08350 1.60299 D114 -3.12434 0.00852 0.00000 -0.06693 -0.06715 3.09169 D115 0.00388 -0.00352 0.00000 -0.07169 -0.07153 -0.06764 Item Value Threshold Converged? Maximum Force 0.046637 0.000450 NO RMS Force 0.006024 0.000300 NO Maximum Displacement 0.117570 0.001800 NO RMS Displacement 0.027202 0.001200 NO Predicted change in Energy=-1.124385D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259412 0.694280 -0.009605 2 1 0 0.231041 -0.249229 -0.045280 3 1 0 -1.330392 0.724592 -0.007851 4 6 0 0.452200 1.841217 0.003493 5 1 0 -0.053262 2.786188 0.007840 6 6 0 1.936500 1.784581 0.021034 7 1 0 2.462046 0.857249 0.031285 8 1 0 2.505728 2.693647 -0.001510 9 6 0 -0.013961 0.034971 2.104261 10 1 0 -0.604614 0.921565 2.146672 11 1 0 -0.513055 -0.911667 2.055852 12 6 0 1.336516 0.102381 2.144602 13 1 0 1.931789 -0.788235 2.113694 14 6 0 1.990844 1.437298 2.210261 15 1 0 1.409159 2.332268 2.195737 16 1 0 3.057135 1.507573 2.289417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063967 0.000000 3 H 1.071410 1.840598 0.000000 4 C 1.349824 2.102678 2.103476 0.000000 5 H 2.102114 3.049165 2.425177 1.071673 0.000000 6 C 2.451881 2.655065 3.434675 1.485484 2.227677 7 H 2.726639 2.491493 3.794959 2.237955 3.169878 8 H 3.412261 3.719763 4.311963 2.223429 2.560679 9 C 2.227861 2.182045 2.582554 2.809459 3.459151 10 H 2.195530 2.621780 2.281999 2.560436 2.890572 11 H 2.628595 2.325352 2.757581 3.566828 4.252046 12 C 2.745530 2.478162 3.483187 2.896534 3.701358 13 H 3.392287 2.800757 4.175095 3.681867 4.599081 14 C 3.247080 3.320955 4.056917 2.720368 3.293711 15 H 3.214135 3.615833 3.865949 2.441892 2.670508 16 H 4.116604 4.064969 5.014069 3.481732 4.063867 6 7 8 9 10 6 C 0.000000 7 H 1.065949 0.000000 8 H 1.072814 1.837210 0.000000 9 C 3.347427 3.332264 4.225123 0.000000 10 H 3.423506 3.726043 4.174827 1.066171 0.000000 11 H 4.172596 4.009883 5.132648 1.071242 1.837762 12 C 2.774764 2.510528 3.561953 1.352760 2.106905 13 H 3.316418 2.706514 4.114243 2.112747 3.059059 14 C 2.217267 2.303567 2.595274 2.448877 2.646965 15 H 2.303776 2.822960 2.482127 2.703925 2.459221 16 H 2.545215 2.424090 2.638023 3.410934 3.711089 11 12 13 14 15 11 H 0.000000 12 C 2.111180 0.000000 13 H 2.448641 1.071682 0.000000 14 C 3.436711 1.488106 2.228409 0.000000 15 H 3.773272 2.231655 3.165029 1.067492 0.000000 16 H 4.318973 2.226222 2.562814 1.071532 1.845189 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 -0.744568 -1.421632 -0.234828 2 1 0 -0.245254 -1.345124 -1.171235 3 1 0 -0.763395 -2.366758 0.269458 4 6 0 -1.372559 -0.353667 0.300990 5 1 0 -1.898714 -0.450830 1.229539 6 6 0 -1.321731 0.955706 -0.398740 7 1 0 -0.793268 1.081041 -1.315945 8 1 0 -1.846765 1.798638 0.007135 9 6 0 1.377533 -0.923135 0.225120 10 1 0 0.915304 -1.108778 1.167776 11 1 0 1.864951 -1.735101 -0.275574 12 6 0 1.377515 0.318728 -0.311291 13 1 0 1.851544 0.509856 -1.253241 14 6 0 0.687859 1.418880 0.415687 15 1 0 0.173767 1.230221 1.332015 16 1 0 0.717539 2.417554 0.028453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4698624 3.7301589 2.3548841 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 227.6052431790 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) = -231.562410154 A.U. after 12 cycles Convg = 0.9983D-08 -V/T = 2.0026 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 -0.000475758 0.006663189 -0.001196669 2 1 -0.005033135 -0.001213946 -0.023264606 3 1 -0.001397749 -0.004442131 -0.003777340 4 6 0.056536704 -0.014590306 -0.039779999 5 1 0.004077056 0.003375881 0.001916612 6 6 -0.055252253 0.005530537 0.060990348 7 1 -0.001025165 -0.001605993 -0.026462600 8 1 0.000937284 -0.001129792 -0.006706418 9 6 0.009444971 -0.000451152 -0.000089718 10 1 -0.003137295 -0.004711177 0.021915458 11 1 -0.003805291 0.000282805 0.001099060 12 6 0.012629045 0.058878906 0.042631020 13 1 0.003551043 0.001406669 -0.000557584 14 6 -0.015563563 -0.048250539 -0.063446411 15 1 -0.001043868 -0.001485600 0.027063970 16 1 -0.000442027 0.001742649 0.009664879 ------------------------------------------------------------------- Cartesian Forces: Max 0.063446411 RMS 0.023599057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037521620 RMS 0.004965360 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00303 0.00857 0.01818 0.02646 0.02759 Eigenvalues --- 0.02974 0.03046 0.03307 0.03565 0.03745 Eigenvalues --- 0.03907 0.04203 0.04337 0.04436 0.04879 Eigenvalues --- 0.05184 0.05305 0.05737 0.05953 0.06302 Eigenvalues --- 0.06897 0.07522 0.08369 0.09118 0.09778 Eigenvalues --- 0.10376 0.10709 0.13244 0.18151 0.19042 Eigenvalues --- 0.26254 0.27838 0.28168 0.28628 0.29729 Eigenvalues --- 0.30241 0.31085 0.31728 0.35701 0.37226 Eigenvalues --- 0.37230 0.37789 Eigenvectors required to have negative eigenvalues: R14 D12 R9 R16 D11 1 -0.19470 0.18851 -0.17083 0.17032 0.16457 D84 D4 D18 D90 D62 1 0.16418 0.16168 -0.15220 0.14916 -0.14778 RFO step: Lambda0=3.035451225D-03 Lambda=-4.25773722D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.03101215 RMS(Int)= 0.00134422 Iteration 2 RMS(Cart)= 0.00073843 RMS(Int)= 0.00073407 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00073407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01061 -0.00329 0.00000 0.00007 0.00100 2.01161 R2 2.02467 0.00046 0.00000 -0.00053 -0.00010 2.02458 R3 2.55080 0.00122 0.00000 0.00562 0.00716 2.55796 R4 4.21005 0.00314 0.00000 -0.03048 -0.03085 4.17920 R5 4.14895 0.00753 0.00000 0.01456 0.01508 4.16403 R6 4.96733 0.00234 0.00000 -0.02310 -0.02249 4.94483 R7 5.18830 0.00059 0.00000 0.01573 0.01395 5.20225 R8 4.12347 0.00701 0.00000 -0.00439 -0.00396 4.11951 R9 4.68305 0.00877 0.00000 0.12273 0.12224 4.80529 R10 4.88032 0.00427 0.00000 -0.01346 -0.01280 4.86752 R11 2.02517 0.00106 0.00000 0.00150 0.00150 2.02667 R12 2.80716 -0.03752 0.00000 -0.01889 -0.01775 2.78941 R13 5.30911 -0.00209 0.00000 0.02319 0.02109 5.33019 R14 4.83852 0.00651 0.00000 0.13831 0.13754 4.97606 R15 5.14075 -0.01208 0.00000 -0.03798 -0.03894 5.10181 R16 4.61451 0.00204 0.00000 -0.11400 -0.11398 4.50053 R17 2.01435 -0.00186 0.00000 -0.00113 -0.00128 2.01307 R18 2.02732 0.00001 0.00000 0.00128 0.00181 2.02913 R19 4.19003 -0.00500 0.00000 0.04226 0.04189 4.23192 R20 4.35351 -0.00071 0.00000 0.01975 0.01963 4.37314 R21 4.80976 0.00374 0.00000 0.03842 0.03919 4.84895 R22 4.74421 -0.00714 0.00000 -0.07970 -0.08015 4.66406 R23 4.35311 -0.00217 0.00000 0.01787 0.01806 4.37117 R24 4.90436 -0.00107 0.00000 0.03398 0.03405 4.93840 R25 2.01477 -0.00378 0.00000 -0.00026 0.00051 2.01528 R26 2.02435 0.00102 0.00000 -0.00100 -0.00070 2.02365 R27 2.55635 -0.00108 0.00000 0.00563 0.00752 2.56386 R28 2.02519 0.00082 0.00000 0.00115 0.00115 2.02633 R29 2.81211 -0.03658 0.00000 -0.02150 -0.02050 2.79161 R30 2.01727 -0.00210 0.00000 0.00005 0.00062 2.01788 R31 2.02490 -0.00064 0.00000 0.00061 0.00090 2.02580 A1 2.07822 -0.00267 0.00000 0.00227 0.00163 2.07985 A2 2.10692 -0.00069 0.00000 0.00627 0.00583 2.11274 A3 1.76931 0.00075 0.00000 0.00822 0.00678 1.77609 A4 1.08042 0.00219 0.00000 -0.02358 -0.02272 1.05771 A5 2.09777 0.00333 0.00000 -0.00961 -0.00952 2.08825 A6 1.40838 0.00111 0.00000 -0.02600 -0.02480 1.38358 A7 1.49025 -0.00039 0.00000 0.03954 0.04068 1.53094 A8 2.19674 0.00039 0.00000 0.00201 0.00062 2.19736 A9 2.16804 -0.00277 0.00000 0.02162 0.01833 2.18637 A10 1.43954 -0.00388 0.00000 -0.01191 -0.01197 1.42758 A11 0.76173 -0.00218 0.00000 0.00379 0.00371 0.76545 A12 0.85412 -0.00143 0.00000 -0.00198 -0.00127 0.85285 A13 0.80633 0.00065 0.00000 -0.00042 0.00009 0.80642 A14 2.09512 0.00018 0.00000 -0.00488 -0.00456 2.09056 A15 2.08804 -0.00035 0.00000 0.01875 0.01765 2.10569 A16 1.75167 -0.00314 0.00000 0.00415 0.00264 1.75431 A17 1.96728 -0.00383 0.00000 -0.01881 -0.02088 1.94641 A18 2.10001 0.00016 0.00000 -0.01397 -0.01332 2.08669 A19 2.07786 -0.00084 0.00000 0.02105 0.02066 2.09852 A20 1.68972 -0.00020 0.00000 0.02292 0.02311 1.71282 A21 1.97622 0.00075 0.00000 -0.03519 -0.03528 1.94093 A22 1.57467 0.00008 0.00000 -0.03619 -0.03581 1.53887 A23 1.70364 -0.00220 0.00000 -0.00366 -0.00425 1.69938 A24 1.97017 -0.00195 0.00000 0.00461 0.00371 1.97388 A25 0.91702 -0.00519 0.00000 -0.00094 -0.00046 0.91657 A26 1.07357 -0.00589 0.00000 0.00167 0.00189 1.07546 A27 1.04848 -0.00383 0.00000 -0.00945 -0.00925 1.03923 A28 1.02689 -0.00519 0.00000 -0.00819 -0.00802 1.01887 A29 2.12459 0.00746 0.00000 0.00679 0.00660 2.13120 A30 2.09164 0.00228 0.00000 0.00228 0.00233 2.09397 A31 2.04273 0.00533 0.00000 -0.03446 -0.03599 2.00674 A32 2.06664 -0.00999 0.00000 -0.00796 -0.00883 2.05782 A33 1.88662 0.00150 0.00000 -0.01468 -0.01478 1.87184 A34 1.24472 -0.00068 0.00000 0.01469 0.01500 1.25972 A35 1.51060 0.00243 0.00000 0.02305 0.02321 1.53382 A36 1.44782 0.00084 0.00000 -0.02284 -0.02234 1.42549 A37 0.77468 -0.00160 0.00000 -0.00721 -0.00725 0.76743 A38 1.61945 -0.00740 0.00000 0.02898 0.02855 1.64800 A39 0.77611 -0.00218 0.00000 0.00252 0.00255 0.77866 A40 0.83456 -0.00050 0.00000 -0.00052 0.00019 0.83475 A41 1.78206 0.00124 0.00000 0.01900 0.01773 1.79979 A42 1.46329 0.00010 0.00000 -0.03396 -0.03288 1.43041 A43 0.79731 0.00106 0.00000 -0.00285 -0.00232 0.79498 A44 1.07933 0.00239 0.00000 -0.01244 -0.01136 1.06798 A45 1.53231 -0.00145 0.00000 0.03555 0.03669 1.56900 A46 2.11760 -0.00109 0.00000 0.01591 0.01271 2.13032 A47 2.22894 0.00009 0.00000 -0.00446 -0.00580 2.22314 A48 1.39450 -0.00254 0.00000 -0.01431 -0.01425 1.38025 A49 2.06978 -0.00391 0.00000 0.00570 0.00510 2.07488 A50 2.10649 0.00007 0.00000 -0.00043 -0.00084 2.10565 A51 2.10656 0.00378 0.00000 -0.00650 -0.00650 2.10006 A52 1.08750 -0.00517 0.00000 0.01478 0.01500 1.10250 A53 2.07078 -0.00170 0.00000 -0.00225 -0.00249 2.06829 A54 1.66777 0.00097 0.00000 -0.01062 -0.01155 1.65622 A55 1.04580 -0.00498 0.00000 0.01562 0.01565 1.06146 A56 1.67537 -0.00094 0.00000 0.00049 0.00135 1.67672 A57 1.94165 0.00067 0.00000 0.00665 0.00493 1.94658 A58 2.02356 -0.00417 0.00000 -0.00203 -0.00321 2.02034 A59 1.54737 -0.00068 0.00000 -0.05715 -0.05742 1.48995 A60 2.10860 -0.00049 0.00000 -0.00168 -0.00190 2.10670 A61 2.07714 0.00195 0.00000 0.00363 0.00266 2.07980 A62 2.09732 -0.00149 0.00000 -0.00257 -0.00217 2.09515 A63 0.90937 -0.00472 0.00000 0.00159 0.00180 0.91117 A64 0.86190 -0.00558 0.00000 -0.00185 -0.00154 0.86036 A65 1.41892 0.00599 0.00000 0.01074 0.01050 1.42942 A66 2.23068 -0.00244 0.00000 -0.00434 -0.00537 2.22531 A67 1.65706 0.00246 0.00000 -0.01967 -0.02053 1.63653 A68 0.76002 -0.00257 0.00000 -0.00692 -0.00705 0.75297 A69 1.88568 0.00246 0.00000 -0.01400 -0.01457 1.87111 A70 1.45337 0.00210 0.00000 0.02512 0.02573 1.47909 A71 2.07589 0.00213 0.00000 -0.02497 -0.02634 2.04955 A72 1.25629 0.00256 0.00000 0.01525 0.01533 1.27162 A73 1.40381 0.00316 0.00000 -0.02042 -0.01958 1.38422 A74 2.10817 0.00479 0.00000 -0.00869 -0.00873 2.09944 A75 2.09399 -0.00228 0.00000 0.01596 0.01626 2.11025 A76 2.08089 -0.00268 0.00000 -0.00679 -0.00748 2.07341 D1 3.10742 -0.00080 0.00000 -0.05077 -0.05058 3.05684 D2 -0.04131 -0.00256 0.00000 -0.06707 -0.06762 -0.10893 D3 -0.99977 -0.00231 0.00000 -0.09654 -0.09704 -1.09682 D4 -1.35541 -0.00329 0.00000 -0.11360 -0.11293 -1.46834 D5 -0.00847 0.00057 0.00000 -0.00179 -0.00216 -0.01063 D6 3.12599 -0.00119 0.00000 -0.01809 -0.01920 3.10678 D7 2.16752 -0.00093 0.00000 -0.04756 -0.04862 2.11890 D8 1.81188 -0.00192 0.00000 -0.06462 -0.06451 1.74738 D9 -1.86634 0.00044 0.00000 -0.06828 -0.06881 -1.93515 D10 1.26811 -0.00131 0.00000 -0.08457 -0.08585 1.18226 D11 0.30965 -0.00106 0.00000 -0.11404 -0.11527 0.19438 D12 -0.04599 -0.00205 0.00000 -0.13111 -0.13116 -0.17715 D13 -2.23140 0.00163 0.00000 0.00601 0.00698 -2.22442 D14 0.90305 -0.00013 0.00000 -0.01029 -0.01006 0.89299 D15 -0.05542 0.00013 0.00000 -0.03976 -0.03948 -0.09489 D16 -0.41106 -0.00086 0.00000 -0.05682 -0.05536 -0.46642 D17 -3.03175 -0.00189 0.00000 0.04078 0.04061 -2.99114 D18 2.00303 0.00166 0.00000 0.10554 0.10550 2.10853 D19 -2.02978 -0.00044 0.00000 0.09269 0.09250 -1.93728 D20 -0.90173 -0.00054 0.00000 0.02001 0.01959 -0.88214 D21 -2.15014 0.00301 0.00000 0.08477 0.08448 -2.06566 D22 0.10024 0.00091 0.00000 0.07192 0.07148 0.17172 D23 -2.56815 -0.00398 0.00000 -0.06659 -0.06710 -2.63525 D24 2.46663 -0.00043 0.00000 -0.00184 -0.00221 2.46442 D25 -1.56618 -0.00253 0.00000 -0.01468 -0.01521 -1.58139 D26 2.66123 -0.00137 0.00000 -0.07352 -0.07325 2.58798 D27 1.41282 0.00218 0.00000 -0.00876 -0.00836 1.40447 D28 -2.61998 0.00008 0.00000 -0.02161 -0.02136 -2.64135 D29 -1.99236 0.00363 0.00000 0.07406 0.07412 -1.91824 D30 -0.00845 0.00837 0.00000 -0.03780 -0.03766 -0.04611 D31 3.10614 -0.00304 0.00000 0.01081 0.01149 3.11763 D32 -1.47180 0.00286 0.00000 -0.03978 -0.03858 -1.51038 D33 3.12598 0.00660 0.00000 -0.05411 -0.05463 3.07135 D34 -0.04261 -0.00480 0.00000 -0.00550 -0.00547 -0.04809 D35 1.66263 0.00110 0.00000 -0.05608 -0.05554 1.60709 D36 0.85321 0.00956 0.00000 -0.06970 -0.06956 0.78365 D37 -2.31538 -0.00185 0.00000 -0.02109 -0.02041 -2.33579 D38 -0.61014 0.00405 0.00000 -0.07167 -0.07048 -0.68062 D39 1.14800 0.00835 0.00000 -0.07910 -0.07951 1.06849 D40 -2.02059 -0.00305 0.00000 -0.03049 -0.03036 -2.05095 D41 -0.31535 0.00284 0.00000 -0.08108 -0.08042 -0.39577 D42 2.44749 0.00006 0.00000 -0.02472 -0.02489 2.42260 D43 1.35603 0.00354 0.00000 -0.03028 -0.02976 1.32626 D44 1.96031 0.00171 0.00000 0.08493 0.08480 2.04510 D45 -2.20791 0.00459 0.00000 0.06400 0.06391 -2.14401 D46 -1.54822 -0.00216 0.00000 -0.03239 -0.03253 -1.58075 D47 -2.63968 0.00132 0.00000 -0.03794 -0.03740 -2.67708 D48 -2.03540 -0.00051 0.00000 0.07727 0.07716 -1.95825 D49 0.07956 0.00237 0.00000 0.05634 0.05627 0.13583 D50 -2.12165 -0.00068 0.00000 -0.08683 -0.08739 -2.20904 D51 3.07007 0.00279 0.00000 -0.09238 -0.09226 2.97781 D52 -2.60884 0.00096 0.00000 0.02283 0.02230 -2.58654 D53 -0.49387 0.00384 0.00000 0.00189 0.00141 -0.49246 D54 -2.56585 -0.00363 0.00000 -0.08838 -0.08888 -2.65473 D55 2.62587 -0.00015 0.00000 -0.09393 -0.09375 2.53212 D56 -3.05304 -0.00198 0.00000 0.02128 0.02081 -3.03223 D57 -0.93807 0.00090 0.00000 0.00034 -0.00008 -0.93816 D58 -1.09034 -0.00339 0.00000 -0.04416 -0.04451 -1.13485 D59 1.56461 0.00188 0.00000 0.02380 0.02377 1.58838 D60 2.56201 0.00288 0.00000 0.01419 0.01376 2.57577 D61 0.10267 0.00097 0.00000 0.07461 0.07478 0.17745 D62 2.22151 0.00218 0.00000 0.10283 0.10286 2.32437 D63 -2.46325 0.00033 0.00000 0.00005 0.00020 -2.46305 D64 -1.46585 0.00134 0.00000 -0.00956 -0.00982 -1.47567 D65 2.35799 -0.00057 0.00000 0.05086 0.05121 2.40920 D66 -1.80635 0.00063 0.00000 0.07908 0.07929 -1.72706 D67 1.90553 0.00285 0.00000 -0.04979 -0.04937 1.85616 D68 2.90293 0.00385 0.00000 -0.05941 -0.05939 2.84354 D69 0.44359 0.00194 0.00000 0.00102 0.00164 0.44523 D70 2.56243 0.00315 0.00000 0.02924 0.02972 2.59215 D71 2.34739 0.00292 0.00000 -0.04589 -0.04600 2.30139 D72 -2.93840 0.00392 0.00000 -0.05550 -0.05602 -2.99441 D73 0.88545 0.00201 0.00000 0.00492 0.00501 0.89046 D74 3.00428 0.00322 0.00000 0.03314 0.03309 3.03738 D75 -1.00957 -0.01182 0.00000 0.03021 0.03083 -0.97874 D76 2.15865 -0.00075 0.00000 -0.01787 -0.01751 2.14114 D77 0.48287 -0.00068 0.00000 -0.03399 -0.03343 0.44944 D78 0.92430 -0.00682 0.00000 -0.00357 -0.00451 0.91979 D79 -2.14926 0.00002 0.00000 -0.04904 -0.04933 -2.19859 D80 1.02502 0.00052 0.00000 -0.02665 -0.02621 0.99881 D81 1.47738 0.00106 0.00000 -0.03055 -0.03039 1.44699 D82 1.01956 0.00308 0.00000 0.03717 0.03670 1.05626 D83 -3.10037 0.00088 0.00000 0.00201 0.00250 -3.09787 D84 -0.03477 -0.00315 0.00000 -0.11435 -0.11482 -0.14959 D85 -1.86840 0.00122 0.00000 -0.03511 -0.03526 -1.90366 D86 1.25572 0.00008 0.00000 -0.07667 -0.07737 1.17835 D87 -0.38524 -0.00243 0.00000 -0.04019 -0.03971 -0.42494 D88 -2.21887 0.00194 0.00000 0.03906 0.03985 -2.17902 D89 0.90525 0.00080 0.00000 -0.00250 -0.00225 0.90299 D90 -1.32058 -0.00569 0.00000 -0.10560 -0.10572 -1.42630 D91 3.12897 -0.00133 0.00000 -0.02636 -0.02616 3.10281 D92 -0.03010 -0.00246 0.00000 -0.06792 -0.06827 -0.09836 D93 1.85017 -0.00298 0.00000 -0.05583 -0.05655 1.79362 D94 0.01654 0.00139 0.00000 0.02341 0.02301 0.03955 D95 3.14066 0.00025 0.00000 -0.01815 -0.01910 3.12156 D96 -0.04982 -0.00052 0.00000 -0.03598 -0.03594 -0.08576 D97 -0.57701 0.00607 0.00000 -0.05085 -0.05017 -0.62719 D98 -0.62851 0.00337 0.00000 -0.07451 -0.07350 -0.70201 D99 0.86019 0.01022 0.00000 -0.07335 -0.07289 0.78730 D100 -2.29915 -0.00072 0.00000 -0.04175 -0.04086 -2.34001 D101 0.24736 -0.00112 0.00000 -0.05312 -0.05378 0.19358 D102 -0.27983 0.00547 0.00000 -0.06799 -0.06802 -0.34785 D103 -0.33132 0.00277 0.00000 -0.09165 -0.09134 -0.42267 D104 1.15738 0.00962 0.00000 -0.09049 -0.09074 1.06664 D105 -2.00196 -0.00131 0.00000 -0.05889 -0.05871 -2.06067 D106 -0.94255 -0.00167 0.00000 -0.00771 -0.00777 -0.95032 D107 -1.46975 0.00491 0.00000 -0.02258 -0.02201 -1.49176 D108 -1.52124 0.00221 0.00000 -0.04624 -0.04533 -1.56657 D109 -0.03254 0.00906 0.00000 -0.04508 -0.04472 -0.07727 D110 3.09131 -0.00187 0.00000 -0.01348 -0.01270 3.07861 D111 2.18168 -0.00279 0.00000 -0.04899 -0.04959 2.13209 D112 1.65449 0.00380 0.00000 -0.06386 -0.06383 1.59066 D113 1.60299 0.00110 0.00000 -0.08752 -0.08715 1.51584 D114 3.09169 0.00794 0.00000 -0.08636 -0.08654 3.00515 D115 -0.06764 -0.00299 0.00000 -0.05476 -0.05452 -0.12216 Item Value Threshold Converged? Maximum Force 0.037522 0.000450 NO RMS Force 0.004965 0.000300 NO Maximum Displacement 0.144532 0.001800 NO RMS Displacement 0.031092 0.001200 NO Predicted change in Energy=-5.055533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281115 0.717472 0.013776 2 1 0 0.161655 -0.246934 -0.070055 3 1 0 -1.348813 0.801075 0.042792 4 6 0 0.478096 1.838024 -0.001481 5 1 0 0.006401 2.801164 0.005660 6 6 0 1.951478 1.748752 0.002808 7 1 0 2.462028 0.815512 0.059403 8 1 0 2.543299 2.644042 -0.031701 9 6 0 -0.001346 0.006124 2.089012 10 1 0 -0.621840 0.868073 2.185566 11 1 0 -0.462495 -0.957595 2.015857 12 6 0 1.349590 0.116332 2.148713 13 1 0 1.973171 -0.753823 2.087241 14 6 0 1.959670 1.459649 2.223489 15 1 0 1.348624 2.333000 2.159329 16 1 0 3.019858 1.577811 2.329492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064496 0.000000 3 H 1.071360 1.841893 0.000000 4 C 1.353614 2.109949 2.101147 0.000000 5 H 2.103450 3.052988 2.416265 1.072467 0.000000 6 C 2.459295 2.681704 3.433892 1.476091 2.211539 7 H 2.745273 2.537177 3.810904 2.232762 3.158450 8 H 3.419218 3.745856 4.307043 2.217125 2.542034 9 C 2.211537 2.179949 2.575779 2.820617 3.486068 10 H 2.203509 2.635324 2.263727 2.633218 2.980523 11 H 2.616692 2.290334 2.787735 3.573492 4.288242 12 C 2.752912 2.542849 3.490725 2.889128 3.688517 13 H 3.397907 2.862246 4.199174 3.649066 4.564987 14 C 3.233384 3.377221 4.016866 2.699762 3.245564 15 H 3.141557 3.610417 3.755355 2.381579 2.580510 16 H 4.123002 4.154136 4.991754 3.458570 3.997214 6 7 8 9 10 6 C 0.000000 7 H 1.065270 0.000000 8 H 1.073772 1.832601 0.000000 9 C 3.347017 3.292815 4.234531 0.000000 10 H 3.487406 3.746141 4.253051 1.066439 0.000000 11 H 4.147764 3.940108 5.118503 1.070871 1.840450 12 C 2.762603 2.468114 3.545203 1.356738 2.110216 13 H 3.257026 2.610349 4.044805 2.115712 3.061748 14 C 2.239435 2.313124 2.613291 2.444667 2.648697 15 H 2.314166 2.819951 2.514877 2.691044 2.455490 16 H 2.565954 2.458776 2.634234 3.414045 3.713005 11 12 13 14 15 11 H 0.000000 12 C 2.110597 0.000000 13 H 2.445217 1.072288 0.000000 14 C 3.428273 1.477257 2.217702 0.000000 15 H 3.758823 2.216694 3.150196 1.067818 0.000000 16 H 4.318962 2.226745 2.567247 1.072007 1.841817 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 -0.700407 -1.447084 -0.193444 2 1 0 -0.234273 -1.419061 -1.150045 3 1 0 -0.698868 -2.363527 0.361480 4 6 0 -1.364598 -0.371868 0.291356 5 1 0 -1.892555 -0.446962 1.221844 6 6 0 -1.344945 0.914128 -0.432986 7 1 0 -0.782273 1.051901 -1.326977 8 1 0 -1.893668 1.753954 -0.050126 9 6 0 1.406050 -0.889537 0.184542 10 1 0 1.012511 -1.109598 1.150975 11 1 0 1.901689 -1.666215 -0.361241 12 6 0 1.361390 0.373390 -0.309176 13 1 0 1.788417 0.602774 -1.265645 14 6 0 0.648872 1.419394 0.452718 15 1 0 0.116189 1.168335 1.343479 16 1 0 0.644663 2.437863 0.118202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4736535 3.7318428 2.3641921 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 227.7704263619 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) = -231.562987870 A.U. after 12 cycles Convg = 0.7703D-08 -V/T = 2.0026 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 0.001352812 0.004710179 0.000267575 2 1 -0.005219032 -0.000237974 -0.021812872 3 1 -0.001695465 -0.004860165 -0.004280097 4 6 0.055000211 -0.013744946 -0.038790319 5 1 0.003655935 0.002604922 0.001661908 6 6 -0.055139499 0.009561250 0.057757701 7 1 -0.000856707 -0.003193185 -0.026238213 8 1 0.000082480 -0.001403292 -0.006587883 9 6 0.009622133 0.002206899 -0.001477671 10 1 -0.002839514 -0.005455734 0.020466375 11 1 -0.004472937 0.000303250 0.001295355 12 6 0.012050419 0.057339965 0.039465538 13 1 0.002934873 0.001447417 0.000986894 14 6 -0.012129373 -0.049257733 -0.058733478 15 1 -0.001368826 -0.000711561 0.027416227 16 1 -0.000977509 0.000690709 0.008602960 ------------------------------------------------------------------- Cartesian Forces: Max 0.058733478 RMS 0.022803045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038121328 RMS 0.004937306 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 --- 0.00237 0.00841 0.01815 0.02638 0.02753 Eigenvalues --- 0.02963 0.03052 0.03310 0.03531 0.03749 Eigenvalues --- 0.03933 0.04162 0.04373 0.04471 0.04938 Eigenvalues --- 0.05181 0.05340 0.05759 0.05982 0.06350 Eigenvalues --- 0.06825 0.07483 0.08513 0.09133 0.09816 Eigenvalues --- 0.10366 0.10618 0.13287 0.18202 0.18850 Eigenvalues --- 0.26478 0.27721 0.28191 0.28703 0.29394 Eigenvalues --- 0.30162 0.31188 0.31799 0.35881 0.37223 Eigenvalues --- 0.37230 0.37666 Eigenvectors required to have negative eigenvalues: R14 D12 D11 R9 D84 1 -0.19112 0.19012 0.17217 -0.17208 0.16964 D4 D90 D18 D3 R16 1 0.16412 0.15967 -0.14912 0.14616 0.14587 RFO step: Lambda0=3.771821376D-03 Lambda=-4.15058663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02532481 RMS(Int)= 0.00086814 Iteration 2 RMS(Cart)= 0.00047342 RMS(Int)= 0.00057077 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00057077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01161 -0.00342 0.00000 -0.00150 -0.00038 2.01123 R2 2.02458 0.00070 0.00000 0.00074 0.00116 2.02574 R3 2.55796 0.00197 0.00000 0.01410 0.01515 2.57311 R4 4.17920 0.00246 0.00000 -0.03171 -0.03217 4.14703 R5 4.16403 0.00697 0.00000 0.03968 0.03986 4.20389 R6 4.94483 0.00177 0.00000 -0.02499 -0.02478 4.92005 R7 5.20225 0.00034 0.00000 0.01484 0.01337 5.21562 R8 4.11951 0.00670 0.00000 0.02174 0.02223 4.14174 R9 4.80529 0.00832 0.00000 0.14349 0.14306 4.94835 R10 4.86752 0.00365 0.00000 -0.00838 -0.00832 4.85920 R11 2.02667 0.00074 0.00000 0.00142 0.00142 2.02809 R12 2.78941 -0.03812 0.00000 -0.08027 -0.07989 2.70951 R13 5.33019 -0.00229 0.00000 0.00456 0.00289 5.33309 R14 4.97606 0.00616 0.00000 0.14427 0.14376 5.11982 R15 5.10181 -0.01115 0.00000 -0.04053 -0.04045 5.06136 R16 4.50053 0.00332 0.00000 -0.03760 -0.03661 4.46393 R17 2.01307 -0.00147 0.00000 0.00041 0.00048 2.01355 R18 2.02913 -0.00051 0.00000 0.00072 0.00098 2.03012 R19 4.23192 -0.00465 0.00000 0.02567 0.02520 4.25712 R20 4.37314 -0.00085 0.00000 0.04573 0.04523 4.41837 R21 4.84895 0.00367 0.00000 0.04206 0.04202 4.89097 R22 4.66406 -0.00629 0.00000 -0.05947 -0.05858 4.60548 R23 4.37117 -0.00223 0.00000 0.02315 0.02267 4.39384 R24 4.93840 -0.00082 0.00000 0.03074 0.03071 4.96911 R25 2.01528 -0.00377 0.00000 -0.00201 -0.00076 2.01452 R26 2.02365 0.00141 0.00000 0.00145 0.00179 2.02544 R27 2.56386 -0.00077 0.00000 0.01149 0.01269 2.57656 R28 2.02633 0.00048 0.00000 0.00119 0.00119 2.02753 R29 2.79161 -0.03670 0.00000 -0.08034 -0.07994 2.71167 R30 2.01788 -0.00199 0.00000 -0.00062 0.00001 2.01790 R31 2.02580 -0.00079 0.00000 0.00114 0.00142 2.02722 A1 2.07985 -0.00257 0.00000 -0.00712 -0.00778 2.07207 A2 2.11274 -0.00073 0.00000 0.00593 0.00512 2.11786 A3 1.77609 0.00086 0.00000 0.01631 0.01478 1.79087 A4 1.05771 0.00239 0.00000 -0.00709 -0.00597 1.05173 A5 2.08825 0.00321 0.00000 -0.00248 -0.00239 2.08586 A6 1.38358 0.00114 0.00000 -0.01766 -0.01652 1.36706 A7 1.53094 -0.00056 0.00000 0.03752 0.03823 1.56917 A8 2.19736 0.00040 0.00000 0.00307 0.00185 2.19922 A9 2.18637 -0.00270 0.00000 0.00785 0.00528 2.19166 A10 1.42758 -0.00380 0.00000 -0.01767 -0.01776 1.40982 A11 0.76545 -0.00203 0.00000 0.00001 0.00005 0.76550 A12 0.85285 -0.00124 0.00000 -0.00046 -0.00004 0.85281 A13 0.80642 0.00081 0.00000 0.00211 0.00248 0.80889 A14 2.09056 0.00005 0.00000 -0.00340 -0.00355 2.08701 A15 2.10569 -0.00049 0.00000 0.01784 0.01746 2.12315 A16 1.75431 -0.00346 0.00000 -0.00445 -0.00533 1.74898 A17 1.94641 -0.00418 0.00000 -0.02753 -0.02890 1.91750 A18 2.08669 0.00041 0.00000 -0.01489 -0.01457 2.07212 A19 2.09852 -0.00100 0.00000 0.01371 0.01327 2.11179 A20 1.71282 -0.00025 0.00000 0.01646 0.01682 1.72965 A21 1.94093 0.00112 0.00000 -0.02761 -0.02753 1.91340 A22 1.53887 0.00040 0.00000 -0.02884 -0.02845 1.51041 A23 1.69938 -0.00192 0.00000 -0.00491 -0.00488 1.69450 A24 1.97388 -0.00170 0.00000 0.00140 0.00087 1.97476 A25 0.91657 -0.00532 0.00000 -0.00686 -0.00661 0.90995 A26 1.07546 -0.00599 0.00000 -0.00885 -0.00869 1.06677 A27 1.03923 -0.00394 0.00000 -0.01050 -0.01067 1.02856 A28 1.01887 -0.00531 0.00000 -0.01502 -0.01510 1.00377 A29 2.13120 0.00786 0.00000 0.01207 0.01210 2.14330 A30 2.09397 0.00219 0.00000 0.00630 0.00649 2.10046 A31 2.00674 0.00529 0.00000 -0.01538 -0.01609 1.99065 A32 2.05782 -0.00985 0.00000 -0.01846 -0.01870 2.03912 A33 1.87184 0.00148 0.00000 -0.00552 -0.00547 1.86637 A34 1.25972 -0.00106 0.00000 0.01466 0.01468 1.27439 A35 1.53382 0.00240 0.00000 0.02285 0.02309 1.55691 A36 1.42549 0.00117 0.00000 -0.01015 -0.00971 1.41578 A37 0.76743 -0.00157 0.00000 -0.00986 -0.00963 0.75780 A38 1.64800 -0.00741 0.00000 0.00285 0.00255 1.65055 A39 0.77866 -0.00204 0.00000 -0.00182 -0.00172 0.77694 A40 0.83475 -0.00033 0.00000 0.00297 0.00344 0.83818 A41 1.79979 0.00119 0.00000 0.02688 0.02523 1.82503 A42 1.43041 0.00016 0.00000 -0.02971 -0.02861 1.40180 A43 0.79498 0.00130 0.00000 0.00228 0.00275 0.79773 A44 1.06798 0.00247 0.00000 0.00429 0.00551 1.07348 A45 1.56900 -0.00165 0.00000 0.02973 0.03045 1.59945 A46 2.13032 -0.00091 0.00000 0.01113 0.00885 2.13917 A47 2.22314 0.00020 0.00000 -0.00474 -0.00590 2.21723 A48 1.38025 -0.00242 0.00000 -0.01307 -0.01314 1.36711 A49 2.07488 -0.00400 0.00000 -0.00645 -0.00693 2.06795 A50 2.10565 0.00024 0.00000 0.00539 0.00430 2.10995 A51 2.10006 0.00359 0.00000 -0.00313 -0.00321 2.09684 A52 1.10250 -0.00527 0.00000 0.00117 0.00125 1.10375 A53 2.06829 -0.00172 0.00000 -0.00400 -0.00430 2.06399 A54 1.65622 0.00119 0.00000 -0.00376 -0.00406 1.65216 A55 1.06146 -0.00522 0.00000 0.00106 0.00076 1.06221 A56 1.67672 -0.00084 0.00000 0.00095 0.00157 1.67829 A57 1.94658 0.00079 0.00000 0.00658 0.00550 1.95208 A58 2.02034 -0.00459 0.00000 -0.01910 -0.02017 2.00017 A59 1.48995 -0.00039 0.00000 -0.04302 -0.04323 1.44672 A60 2.10670 -0.00053 0.00000 -0.00555 -0.00596 2.10074 A61 2.07980 0.00173 0.00000 0.01061 0.01008 2.08988 A62 2.09515 -0.00124 0.00000 -0.00706 -0.00679 2.08836 A63 0.91117 -0.00483 0.00000 -0.01030 -0.01026 0.90091 A64 0.86036 -0.00595 0.00000 -0.01284 -0.01276 0.84760 A65 1.42942 0.00594 0.00000 0.01574 0.01539 1.44481 A66 2.22531 -0.00278 0.00000 -0.00885 -0.00935 2.21596 A67 1.63653 0.00254 0.00000 -0.01066 -0.01086 1.62567 A68 0.75297 -0.00259 0.00000 -0.00913 -0.00908 0.74389 A69 1.87111 0.00250 0.00000 0.00822 0.00803 1.87914 A70 1.47909 0.00175 0.00000 0.02446 0.02472 1.50381 A71 2.04955 0.00194 0.00000 -0.01680 -0.01738 2.03217 A72 1.27162 0.00225 0.00000 0.02808 0.02811 1.29973 A73 1.38422 0.00326 0.00000 -0.00486 -0.00444 1.37979 A74 2.09944 0.00528 0.00000 0.00192 0.00190 2.10134 A75 2.11025 -0.00253 0.00000 0.00796 0.00821 2.11846 A76 2.07341 -0.00262 0.00000 -0.00970 -0.01002 2.06339 D1 3.05684 -0.00071 0.00000 -0.05352 -0.05349 3.00334 D2 -0.10893 -0.00218 0.00000 -0.07557 -0.07587 -0.18480 D3 -1.09682 -0.00197 0.00000 -0.09457 -0.09473 -1.19155 D4 -1.46834 -0.00293 0.00000 -0.10968 -0.10905 -1.57739 D5 -0.01063 0.00075 0.00000 0.00471 0.00443 -0.00620 D6 3.10678 -0.00072 0.00000 -0.01735 -0.01794 3.08884 D7 2.11890 -0.00052 0.00000 -0.03635 -0.03681 2.08209 D8 1.74738 -0.00147 0.00000 -0.05146 -0.05112 1.69625 D9 -1.93515 0.00083 0.00000 -0.05604 -0.05611 -1.99127 D10 1.18226 -0.00064 0.00000 -0.07809 -0.07849 1.10378 D11 0.19438 -0.00043 0.00000 -0.09709 -0.09735 0.09703 D12 -0.17715 -0.00138 0.00000 -0.11220 -0.11166 -0.28881 D13 -2.22442 0.00178 0.00000 0.01237 0.01334 -2.21108 D14 0.89299 0.00031 0.00000 -0.00969 -0.00903 0.88396 D15 -0.09489 0.00052 0.00000 -0.02869 -0.02790 -0.12279 D16 -0.46642 -0.00044 0.00000 -0.04379 -0.04221 -0.50863 D17 -2.99114 -0.00202 0.00000 0.03049 0.03024 -2.96090 D18 2.10853 0.00138 0.00000 0.08555 0.08567 2.19420 D19 -1.93728 -0.00019 0.00000 0.07167 0.07188 -1.86541 D20 -0.88214 -0.00074 0.00000 0.01479 0.01435 -0.86779 D21 -2.06566 0.00266 0.00000 0.06985 0.06978 -1.99588 D22 0.17172 0.00109 0.00000 0.05597 0.05599 0.22771 D23 -2.63525 -0.00402 0.00000 -0.06683 -0.06757 -2.70282 D24 2.46442 -0.00062 0.00000 -0.01177 -0.01214 2.45228 D25 -1.58139 -0.00219 0.00000 -0.02565 -0.02594 -1.60732 D26 2.58798 -0.00144 0.00000 -0.06614 -0.06652 2.52146 D27 1.40447 0.00196 0.00000 -0.01108 -0.01109 1.39337 D28 -2.64135 0.00039 0.00000 -0.02496 -0.02489 -2.66623 D29 -1.91824 0.00328 0.00000 0.07006 0.07007 -1.84818 D30 -0.04611 0.00789 0.00000 -0.00063 -0.00078 -0.04689 D31 3.11763 -0.00289 0.00000 0.00428 0.00458 3.12221 D32 -1.51038 0.00299 0.00000 -0.01482 -0.01434 -1.52472 D33 3.07135 0.00642 0.00000 -0.02248 -0.02282 3.04854 D34 -0.04809 -0.00436 0.00000 -0.01757 -0.01746 -0.06555 D35 1.60709 0.00152 0.00000 -0.03667 -0.03638 1.57071 D36 0.78365 0.00913 0.00000 -0.02653 -0.02661 0.75704 D37 -2.33579 -0.00165 0.00000 -0.02162 -0.02126 -2.35705 D38 -0.68062 0.00423 0.00000 -0.04071 -0.04017 -0.72079 D39 1.06849 0.00785 0.00000 -0.03518 -0.03572 1.03277 D40 -2.05095 -0.00293 0.00000 -0.03027 -0.03037 -2.08132 D41 -0.39577 0.00295 0.00000 -0.04936 -0.04928 -0.44506 D42 2.42260 -0.00003 0.00000 -0.02250 -0.02267 2.39993 D43 1.32626 0.00347 0.00000 -0.01672 -0.01653 1.30973 D44 2.04510 0.00152 0.00000 0.07927 0.07934 2.12445 D45 -2.14401 0.00428 0.00000 0.06417 0.06409 -2.07992 D46 -1.58075 -0.00184 0.00000 -0.03754 -0.03765 -1.61839 D47 -2.67708 0.00167 0.00000 -0.03176 -0.03151 -2.70860 D48 -1.95825 -0.00028 0.00000 0.06423 0.06436 -1.89388 D49 0.13583 0.00248 0.00000 0.04913 0.04911 0.18494 D50 -2.20904 -0.00056 0.00000 -0.07365 -0.07407 -2.28311 D51 2.97781 0.00295 0.00000 -0.06787 -0.06794 2.90987 D52 -2.58654 0.00100 0.00000 0.02812 0.02794 -2.55860 D53 -0.49246 0.00376 0.00000 0.01302 0.01269 -0.47978 D54 -2.65473 -0.00364 0.00000 -0.08142 -0.08210 -2.73683 D55 2.53212 -0.00013 0.00000 -0.07564 -0.07596 2.45615 D56 -3.03223 -0.00208 0.00000 0.02035 0.01992 -3.01232 D57 -0.93816 0.00068 0.00000 0.00525 0.00466 -0.93349 D58 -1.13485 -0.00331 0.00000 -0.04263 -0.04312 -1.17796 D59 1.58838 0.00177 0.00000 0.02428 0.02408 1.61247 D60 2.57577 0.00288 0.00000 0.02177 0.02164 2.59741 D61 0.17745 0.00115 0.00000 0.05887 0.05914 0.23660 D62 2.32437 0.00182 0.00000 0.07928 0.07929 2.40367 D63 -2.46305 0.00022 0.00000 0.00254 0.00253 -2.46052 D64 -1.47567 0.00133 0.00000 0.00004 0.00008 -1.47559 D65 2.40920 -0.00040 0.00000 0.03713 0.03759 2.44679 D66 -1.72706 0.00028 0.00000 0.05754 0.05774 -1.66932 D67 1.85616 0.00278 0.00000 -0.03257 -0.03253 1.82363 D68 2.84354 0.00389 0.00000 -0.03507 -0.03498 2.80857 D69 0.44523 0.00216 0.00000 0.00202 0.00253 0.44776 D70 2.59215 0.00284 0.00000 0.02243 0.02268 2.61483 D71 2.30139 0.00286 0.00000 -0.03017 -0.03070 2.27068 D72 -2.99441 0.00397 0.00000 -0.03268 -0.03315 -3.02756 D73 0.89046 0.00224 0.00000 0.00442 0.00436 0.89481 D74 3.03738 0.00292 0.00000 0.02483 0.02451 3.06188 D75 -0.97874 -0.01141 0.00000 -0.00715 -0.00684 -0.98558 D76 2.14114 -0.00070 0.00000 -0.01167 -0.01173 2.12942 D77 0.44944 -0.00070 0.00000 -0.02881 -0.02902 0.42042 D78 0.91979 -0.00672 0.00000 -0.01882 -0.01913 0.90066 D79 -2.19859 0.00011 0.00000 -0.03305 -0.03349 -2.23209 D80 0.99881 0.00062 0.00000 -0.01071 -0.01043 0.98838 D81 1.44699 0.00105 0.00000 -0.01284 -0.01312 1.43387 D82 1.05626 0.00297 0.00000 0.04553 0.04491 1.10117 D83 -3.09787 0.00122 0.00000 0.01304 0.01389 -3.08397 D84 -0.14959 -0.00260 0.00000 -0.10187 -0.10167 -0.25126 D85 -1.90366 0.00142 0.00000 -0.02898 -0.02910 -1.93276 D86 1.17835 0.00060 0.00000 -0.06791 -0.06824 1.11011 D87 -0.42494 -0.00212 0.00000 -0.03746 -0.03637 -0.46132 D88 -2.17902 0.00189 0.00000 0.03543 0.03619 -2.14282 D89 0.90299 0.00107 0.00000 -0.00351 -0.00295 0.90005 D90 -1.42630 -0.00542 0.00000 -0.11459 -0.11453 -1.54083 D91 3.10281 -0.00140 0.00000 -0.04170 -0.04196 3.06085 D92 -0.09836 -0.00222 0.00000 -0.08064 -0.08110 -0.17946 D93 1.79362 -0.00259 0.00000 -0.05134 -0.05148 1.74214 D94 0.03955 0.00143 0.00000 0.02155 0.02108 0.06063 D95 3.12156 0.00061 0.00000 -0.01739 -0.01805 3.10351 D96 -0.08576 -0.00067 0.00000 -0.02849 -0.02868 -0.11443 D97 -0.62719 0.00625 0.00000 -0.02381 -0.02348 -0.65067 D98 -0.70201 0.00357 0.00000 -0.04308 -0.04259 -0.74460 D99 0.78730 0.00994 0.00000 -0.01618 -0.01615 0.77115 D100 -2.34001 -0.00046 0.00000 -0.03058 -0.03029 -2.37030 D101 0.19358 -0.00129 0.00000 -0.04219 -0.04281 0.15077 D102 -0.34785 0.00563 0.00000 -0.03750 -0.03762 -0.38547 D103 -0.42267 0.00295 0.00000 -0.05677 -0.05673 -0.47940 D104 1.06664 0.00932 0.00000 -0.02988 -0.03029 1.03635 D105 -2.06067 -0.00108 0.00000 -0.04428 -0.04443 -2.10510 D106 -0.95032 -0.00181 0.00000 -0.00178 -0.00207 -0.95240 D107 -1.49176 0.00512 0.00000 0.00290 0.00312 -1.48864 D108 -1.56657 0.00244 0.00000 -0.01636 -0.01599 -1.58256 D109 -0.07727 0.00881 0.00000 0.01053 0.01045 -0.06681 D110 3.07861 -0.00159 0.00000 -0.00387 -0.00369 3.07492 D111 2.13209 -0.00260 0.00000 -0.04041 -0.04091 2.09118 D112 1.59066 0.00433 0.00000 -0.03572 -0.03572 1.55494 D113 1.51584 0.00165 0.00000 -0.05499 -0.05482 1.46102 D114 3.00515 0.00801 0.00000 -0.02810 -0.02838 2.97676 D115 -0.12216 -0.00238 0.00000 -0.04250 -0.04252 -0.16469 Item Value Threshold Converged? Maximum Force 0.038121 0.000450 NO RMS Force 0.004937 0.000300 NO Maximum Displacement 0.122018 0.001800 NO RMS Displacement 0.025401 0.001200 NO Predicted change in Energy=-1.080454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291635 0.733132 0.029543 2 1 0 0.103272 -0.246258 -0.103007 3 1 0 -1.355360 0.857859 0.074997 4 6 0 0.511444 1.832009 -0.010038 5 1 0 0.070970 2.810632 -0.001098 6 6 0 1.940847 1.719675 -0.006942 7 1 0 2.446214 0.784618 0.067998 8 1 0 2.554591 2.599989 -0.056614 9 6 0 0.013249 -0.005114 2.073540 10 1 0 -0.640902 0.822935 2.224719 11 1 0 -0.413782 -0.983990 1.982797 12 6 0 1.365628 0.146774 2.157262 13 1 0 2.013043 -0.705046 2.077163 14 6 0 1.930843 1.463646 2.231212 15 1 0 1.304271 2.325363 2.159768 16 1 0 2.985567 1.612456 2.358601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064297 0.000000 3 H 1.071976 1.838034 0.000000 4 C 1.361629 2.120010 2.107405 0.000000 5 H 2.109129 3.058759 2.419407 1.073220 0.000000 6 C 2.441019 2.692731 3.407994 1.433813 2.164870 7 H 2.738604 2.565409 3.802286 2.201466 3.122707 8 H 3.404935 3.756625 4.282529 2.183211 2.493156 9 C 2.194513 2.191715 2.571378 2.822148 3.497983 10 H 2.224601 2.667448 2.265606 2.709293 3.067892 11 H 2.603581 2.272042 2.814014 3.571735 4.309290 12 C 2.759987 2.618556 3.499321 2.875211 3.664806 13 H 3.401859 2.934425 4.218706 3.612181 4.522257 14 C 3.212539 3.422333 3.976854 2.678355 3.202610 15 H 3.101609 3.629847 3.684220 2.362209 2.534928 16 H 4.115553 4.221606 4.962651 3.432191 3.936836 6 7 8 9 10 6 C 0.000000 7 H 1.065526 0.000000 8 H 1.074291 1.822868 0.000000 9 C 3.319479 3.250415 4.216935 0.000000 10 H 3.528439 3.766059 4.309707 1.066036 0.000000 11 H 4.100384 3.869626 5.080880 1.071815 1.837141 12 C 2.736544 2.437116 3.511858 1.363455 2.118469 13 H 3.198121 2.538400 3.971087 2.118749 3.065929 14 C 2.252773 2.325119 2.629541 2.420596 2.650364 15 H 2.338102 2.837857 2.559505 2.665577 2.458701 16 H 2.588190 2.494610 2.644660 3.395949 3.713832 11 12 13 14 15 11 H 0.000000 12 C 2.115507 0.000000 13 H 2.444626 1.072920 0.000000 14 C 3.398515 1.434953 2.175709 0.000000 15 H 3.732941 2.179455 3.113288 1.067826 0.000000 16 H 4.293989 2.193847 2.528997 1.072760 1.836988 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 -0.750572 -1.421379 -0.159936 2 1 0 -0.325061 -1.472471 -1.134132 3 1 0 -0.786982 -2.313226 0.433710 4 6 0 -1.378229 -0.296254 0.280716 5 1 0 -1.907200 -0.315903 1.214313 6 6 0 -1.305661 0.938619 -0.444297 7 1 0 -0.729756 1.052963 -1.333456 8 1 0 -1.823716 1.809192 -0.086774 9 6 0 1.367083 -0.937504 0.151975 10 1 0 1.038155 -1.170967 1.138754 11 1 0 1.822349 -1.712521 -0.431866 12 6 0 1.362640 0.348315 -0.301523 13 1 0 1.764066 0.583840 -1.268241 14 6 0 0.709783 1.371080 0.464517 15 1 0 0.176073 1.121462 1.355078 16 1 0 0.741805 2.400363 0.163908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411513 3.7487709 2.3888190 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8821490440 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) = -231.573794502 A.U. after 13 cycles Convg = 0.2384D-08 -V/T = 2.0020 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 0.000735799 -0.001084066 0.008332169 2 1 -0.004082776 -0.000053449 -0.021064210 3 1 -0.001361971 -0.004384850 -0.004894226 4 6 0.040443225 -0.009934649 -0.036587047 5 1 0.001753925 0.001566398 0.001413014 6 6 -0.037570646 0.010901144 0.047135213 7 1 -0.001284704 -0.003532240 -0.024709290 8 1 -0.000408959 -0.001083805 -0.005413597 9 6 0.003487586 0.004123532 -0.009220595 10 1 -0.002183133 -0.004658575 0.019507555 11 1 -0.004023805 0.000728328 0.001963558 12 6 0.009195372 0.042961002 0.035246224 13 1 0.001716591 0.000491946 0.001963413 14 6 -0.004225266 -0.036469837 -0.045462246 15 1 -0.000961109 -0.000181903 0.025504743 16 1 -0.001230128 0.000611023 0.006285323 ------------------------------------------------------------------- Cartesian Forces: Max 0.047135213 RMS 0.018196473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027208601 RMS 0.003695229 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 --- -0.00108 0.00785 0.01808 0.02632 0.02778 Eigenvalues --- 0.02969 0.03083 0.03302 0.03590 0.03753 Eigenvalues --- 0.03974 0.04148 0.04437 0.04531 0.05015 Eigenvalues --- 0.05200 0.05394 0.05837 0.06006 0.06387 Eigenvalues --- 0.06755 0.07476 0.08573 0.09187 0.09876 Eigenvalues --- 0.10347 0.10583 0.13326 0.18287 0.18706 Eigenvalues --- 0.26557 0.27539 0.28188 0.28743 0.29048 Eigenvalues --- 0.30040 0.31195 0.31774 0.36067 0.37220 Eigenvalues --- 0.37230 0.37572 Eigenvectors required to have negative eigenvalues: R14 R9 D90 D12 D4 1 -0.20434 -0.19693 0.18719 0.18470 0.18339 D11 D3 D84 D92 D18 1 0.17350 0.17218 0.16936 0.13935 -0.13769 RFO step: Lambda0=1.625034386D-03 Lambda=-3.04670009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.01807371 RMS(Int)= 0.00060954 Iteration 2 RMS(Cart)= 0.00032248 RMS(Int)= 0.00043397 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01123 -0.00257 0.00000 -0.00097 0.00006 2.01129 R2 2.02574 0.00083 0.00000 0.00091 0.00126 2.02700 R3 2.57311 0.00364 0.00000 0.02058 0.02110 2.59420 R4 4.14703 0.00032 0.00000 -0.04677 -0.04707 4.09996 R5 4.20389 0.00569 0.00000 0.05125 0.05115 4.25504 R6 4.92005 0.00030 0.00000 -0.03684 -0.03681 4.88325 R7 5.21562 0.00062 0.00000 0.01091 0.01011 5.22573 R8 4.14174 0.00569 0.00000 0.03870 0.03892 4.18066 R9 4.94835 0.00778 0.00000 0.14677 0.14640 5.09475 R10 4.85920 0.00185 0.00000 -0.01850 -0.01859 4.84061 R11 2.02809 0.00072 0.00000 0.00227 0.00227 2.03036 R12 2.70951 -0.02721 0.00000 -0.07838 -0.07859 2.63092 R13 5.33309 -0.00166 0.00000 -0.01093 -0.01189 5.32119 R14 5.11982 0.00588 0.00000 0.13460 0.13421 5.25404 R15 5.06136 -0.00704 0.00000 -0.00889 -0.00898 5.05238 R16 4.46393 0.00475 0.00000 0.05233 0.05283 4.51675 R17 2.01355 -0.00085 0.00000 0.00048 0.00062 2.01417 R18 2.03012 -0.00059 0.00000 0.00007 0.00008 2.03020 R19 4.25712 -0.00332 0.00000 0.02349 0.02356 4.28068 R20 4.41837 0.00038 0.00000 0.07342 0.07351 4.49189 R21 4.89097 0.00259 0.00000 0.03811 0.03797 4.92894 R22 4.60548 -0.00280 0.00000 0.00294 0.00354 4.60903 R23 4.39384 -0.00083 0.00000 0.04118 0.04123 4.43507 R24 4.96911 -0.00047 0.00000 0.03014 0.03015 4.99927 R25 2.01452 -0.00289 0.00000 -0.00178 -0.00039 2.01413 R26 2.02544 0.00135 0.00000 0.00168 0.00199 2.02743 R27 2.57656 0.00156 0.00000 0.01867 0.01928 2.59584 R28 2.02753 0.00050 0.00000 0.00238 0.00238 2.02991 R29 2.71167 -0.02608 0.00000 -0.07897 -0.07935 2.63232 R30 2.01790 -0.00142 0.00000 -0.00096 -0.00024 2.01766 R31 2.02722 -0.00072 0.00000 0.00077 0.00084 2.02807 A1 2.07207 -0.00171 0.00000 -0.01095 -0.01205 2.06002 A2 2.11786 -0.00105 0.00000 0.00420 0.00302 2.12089 A3 1.79087 0.00172 0.00000 0.02975 0.02857 1.81944 A4 1.05173 0.00290 0.00000 0.01532 0.01625 1.06798 A5 2.08586 0.00248 0.00000 -0.00168 -0.00174 2.08412 A6 1.36706 0.00129 0.00000 -0.00626 -0.00540 1.36165 A7 1.56917 -0.00040 0.00000 0.03132 0.03164 1.60081 A8 2.19922 0.00088 0.00000 0.00661 0.00588 2.20509 A9 2.19166 -0.00188 0.00000 0.00502 0.00362 2.19527 A10 1.40982 -0.00313 0.00000 -0.01225 -0.01229 1.39752 A11 0.76550 -0.00134 0.00000 -0.00022 -0.00033 0.76517 A12 0.85281 -0.00068 0.00000 0.00125 0.00124 0.85405 A13 0.80889 0.00113 0.00000 0.00431 0.00448 0.81338 A14 2.08701 -0.00032 0.00000 -0.00552 -0.00564 2.08137 A15 2.12315 0.00003 0.00000 0.01831 0.01821 2.14135 A16 1.74898 -0.00248 0.00000 -0.01031 -0.01059 1.73839 A17 1.91750 -0.00327 0.00000 -0.02984 -0.03012 1.88738 A18 2.07212 0.00024 0.00000 -0.01382 -0.01389 2.05822 A19 2.11179 -0.00113 0.00000 0.00355 0.00326 2.11505 A20 1.72965 -0.00047 0.00000 0.00657 0.00696 1.73661 A21 1.91340 0.00090 0.00000 -0.01550 -0.01560 1.89781 A22 1.51041 0.00048 0.00000 -0.01494 -0.01475 1.49566 A23 1.69450 -0.00083 0.00000 0.00132 0.00153 1.69604 A24 1.97476 -0.00104 0.00000 0.00124 0.00091 1.97567 A25 0.90995 -0.00340 0.00000 -0.00476 -0.00473 0.90523 A26 1.06677 -0.00416 0.00000 -0.01082 -0.01075 1.05602 A27 1.02856 -0.00266 0.00000 -0.00749 -0.00781 1.02075 A28 1.00377 -0.00386 0.00000 -0.01514 -0.01507 0.98871 A29 2.14330 0.00520 0.00000 0.00455 0.00402 2.14731 A30 2.10046 0.00185 0.00000 0.00970 0.00972 2.11018 A31 1.99065 0.00400 0.00000 0.00050 0.00032 1.99097 A32 2.03912 -0.00685 0.00000 -0.01366 -0.01343 2.02569 A33 1.86637 0.00138 0.00000 0.00371 0.00372 1.87009 A34 1.27439 -0.00027 0.00000 0.01656 0.01670 1.29110 A35 1.55691 0.00199 0.00000 0.01473 0.01476 1.57167 A36 1.41578 0.00102 0.00000 -0.00122 -0.00113 1.41465 A37 0.75780 -0.00120 0.00000 -0.01094 -0.01076 0.74705 A38 1.65055 -0.00569 0.00000 -0.01599 -0.01609 1.63447 A39 0.77694 -0.00132 0.00000 -0.00214 -0.00223 0.77471 A40 0.83818 0.00005 0.00000 0.00582 0.00586 0.84405 A41 1.82503 0.00191 0.00000 0.03791 0.03655 1.86157 A42 1.40180 0.00046 0.00000 -0.01956 -0.01868 1.38311 A43 0.79773 0.00152 0.00000 0.00599 0.00626 0.80399 A44 1.07348 0.00293 0.00000 0.02498 0.02589 1.09938 A45 1.59945 -0.00131 0.00000 0.02238 0.02267 1.62212 A46 2.13917 -0.00037 0.00000 0.01418 0.01302 2.15219 A47 2.21723 0.00071 0.00000 -0.00116 -0.00190 2.21534 A48 1.36711 -0.00196 0.00000 -0.00368 -0.00376 1.36335 A49 2.06795 -0.00287 0.00000 -0.01083 -0.01171 2.05624 A50 2.10995 -0.00029 0.00000 0.00574 0.00393 2.11387 A51 2.09684 0.00274 0.00000 -0.00475 -0.00490 2.09195 A52 1.10375 -0.00369 0.00000 -0.00695 -0.00700 1.09675 A53 2.06399 -0.00146 0.00000 -0.00544 -0.00572 2.05827 A54 1.65216 0.00145 0.00000 0.00557 0.00569 1.65785 A55 1.06221 -0.00391 0.00000 -0.00931 -0.00951 1.05270 A56 1.67829 -0.00077 0.00000 -0.00091 -0.00057 1.67772 A57 1.95208 0.00081 0.00000 0.00627 0.00583 1.95791 A58 2.00017 -0.00384 0.00000 -0.03233 -0.03272 1.96745 A59 1.44672 -0.00002 0.00000 -0.01994 -0.02009 1.42663 A60 2.10074 -0.00068 0.00000 -0.01064 -0.01088 2.08986 A61 2.08988 0.00151 0.00000 0.01653 0.01623 2.10611 A62 2.08836 -0.00090 0.00000 -0.00890 -0.00889 2.07947 A63 0.90091 -0.00373 0.00000 -0.01756 -0.01762 0.88328 A64 0.84760 -0.00433 0.00000 -0.01483 -0.01484 0.83276 A65 1.44481 0.00406 0.00000 0.00968 0.00947 1.45429 A66 2.21596 -0.00197 0.00000 -0.01003 -0.01016 2.20580 A67 1.62567 0.00204 0.00000 -0.00031 -0.00035 1.62532 A68 0.74389 -0.00188 0.00000 -0.00885 -0.00872 0.73518 A69 1.87914 0.00234 0.00000 0.02339 0.02336 1.90251 A70 1.50381 0.00145 0.00000 0.01616 0.01621 1.52002 A71 2.03217 0.00146 0.00000 -0.00514 -0.00524 2.02694 A72 1.29973 0.00221 0.00000 0.03330 0.03343 1.33316 A73 1.37979 0.00243 0.00000 0.00238 0.00240 1.38219 A74 2.10134 0.00347 0.00000 0.00242 0.00177 2.10311 A75 2.11846 -0.00158 0.00000 0.00711 0.00732 2.12577 A76 2.06339 -0.00189 0.00000 -0.00953 -0.00986 2.05353 D1 3.00334 -0.00126 0.00000 -0.05846 -0.05861 2.94474 D2 -0.18480 -0.00262 0.00000 -0.08503 -0.08542 -0.27022 D3 -1.19155 -0.00216 0.00000 -0.08881 -0.08889 -1.28044 D4 -1.57739 -0.00283 0.00000 -0.09779 -0.09716 -1.67455 D5 -0.00620 0.00130 0.00000 0.01730 0.01700 0.01080 D6 3.08884 -0.00007 0.00000 -0.00928 -0.00982 3.07903 D7 2.08209 0.00039 0.00000 -0.01306 -0.01329 2.06881 D8 1.69625 -0.00028 0.00000 -0.02204 -0.02156 1.67469 D9 -1.99127 0.00112 0.00000 -0.03399 -0.03408 -2.02534 D10 1.10378 -0.00025 0.00000 -0.06056 -0.06089 1.04288 D11 0.09703 0.00021 0.00000 -0.06434 -0.06436 0.03266 D12 -0.28881 -0.00046 0.00000 -0.07333 -0.07263 -0.36145 D13 -2.21108 0.00155 0.00000 0.01707 0.01759 -2.19349 D14 0.88396 0.00019 0.00000 -0.00951 -0.00922 0.87474 D15 -0.12279 0.00065 0.00000 -0.01329 -0.01269 -0.13548 D16 -0.50863 -0.00002 0.00000 -0.02227 -0.02096 -0.52959 D17 -2.96090 -0.00129 0.00000 0.02210 0.02224 -2.93866 D18 2.19420 0.00062 0.00000 0.05131 0.05163 2.24583 D19 -1.86541 -0.00017 0.00000 0.04154 0.04183 -1.82358 D20 -0.86779 -0.00030 0.00000 0.01239 0.01219 -0.85560 D21 -1.99588 0.00162 0.00000 0.04160 0.04158 -1.95429 D22 0.22771 0.00082 0.00000 0.03183 0.03178 0.25949 D23 -2.70282 -0.00278 0.00000 -0.05042 -0.05082 -2.75364 D24 2.45228 -0.00087 0.00000 -0.02122 -0.02143 2.43085 D25 -1.60732 -0.00166 0.00000 -0.03099 -0.03123 -1.63855 D26 2.52146 -0.00072 0.00000 -0.04733 -0.04750 2.47396 D27 1.39337 0.00120 0.00000 -0.01813 -0.01811 1.37526 D28 -2.66623 0.00040 0.00000 -0.02790 -0.02791 -2.69414 D29 -1.84818 0.00204 0.00000 0.04993 0.04976 -1.79841 D30 -0.04689 0.00668 0.00000 0.03571 0.03575 -0.01114 D31 3.12221 -0.00206 0.00000 0.00941 0.00949 3.13169 D32 -1.52472 0.00259 0.00000 0.01291 0.01300 -1.51171 D33 3.04854 0.00532 0.00000 0.00956 0.00948 3.05801 D34 -0.06555 -0.00343 0.00000 -0.01673 -0.01679 -0.08234 D35 1.57071 0.00122 0.00000 -0.01324 -0.01327 1.55744 D36 0.75704 0.00734 0.00000 0.01274 0.01283 0.76987 D37 -2.35705 -0.00141 0.00000 -0.01356 -0.01344 -2.37049 D38 -0.72079 0.00324 0.00000 -0.01006 -0.00992 -0.73071 D39 1.03277 0.00663 0.00000 0.00980 0.00950 1.04227 D40 -2.08132 -0.00212 0.00000 -0.01649 -0.01676 -2.09808 D41 -0.44506 0.00253 0.00000 -0.01300 -0.01325 -0.45830 D42 2.39993 -0.00033 0.00000 -0.02137 -0.02147 2.37846 D43 1.30973 0.00244 0.00000 -0.01148 -0.01138 1.29835 D44 2.12445 0.00079 0.00000 0.05645 0.05661 2.18106 D45 -2.07992 0.00292 0.00000 0.04747 0.04728 -2.03263 D46 -1.61839 -0.00149 0.00000 -0.03638 -0.03659 -1.65499 D47 -2.70860 0.00128 0.00000 -0.02650 -0.02650 -2.73510 D48 -1.89388 -0.00037 0.00000 0.04144 0.04149 -1.85239 D49 0.18494 0.00176 0.00000 0.03246 0.03216 0.21711 D50 -2.28311 -0.00019 0.00000 -0.04841 -0.04862 -2.33173 D51 2.90987 0.00258 0.00000 -0.03852 -0.03852 2.87135 D52 -2.55860 0.00093 0.00000 0.02942 0.02947 -2.52913 D53 -0.47978 0.00306 0.00000 0.02044 0.02014 -0.45963 D54 -2.73683 -0.00242 0.00000 -0.05612 -0.05620 -2.79303 D55 2.45615 0.00035 0.00000 -0.04623 -0.04611 2.41005 D56 -3.01232 -0.00130 0.00000 0.02171 0.02189 -2.99043 D57 -0.93349 0.00083 0.00000 0.01272 0.01256 -0.92093 D58 -1.17796 -0.00174 0.00000 -0.02350 -0.02393 -1.20189 D59 1.61247 0.00139 0.00000 0.02388 0.02336 1.63583 D60 2.59741 0.00236 0.00000 0.02642 0.02629 2.62370 D61 0.23660 0.00084 0.00000 0.03271 0.03257 0.26917 D62 2.40367 0.00142 0.00000 0.04636 0.04614 2.44981 D63 -2.46052 0.00002 0.00000 0.00387 0.00360 -2.45692 D64 -1.47559 0.00099 0.00000 0.00641 0.00654 -1.46905 D65 2.44679 -0.00053 0.00000 0.01270 0.01282 2.45961 D66 -1.66932 0.00005 0.00000 0.02634 0.02639 -1.64294 D67 1.82363 0.00219 0.00000 -0.01118 -0.01136 1.81227 D68 2.80857 0.00316 0.00000 -0.00864 -0.00842 2.80014 D69 0.44776 0.00164 0.00000 -0.00235 -0.00214 0.44562 D70 2.61483 0.00223 0.00000 0.01130 0.01143 2.62626 D71 2.27068 0.00212 0.00000 -0.01086 -0.01168 2.25900 D72 -3.02756 0.00309 0.00000 -0.00832 -0.00875 -3.03631 D73 0.89481 0.00157 0.00000 -0.00203 -0.00247 0.89235 D74 3.06188 0.00216 0.00000 0.01161 0.01110 3.07299 D75 -0.98558 -0.00897 0.00000 -0.03225 -0.03221 -1.01778 D76 2.12942 -0.00039 0.00000 -0.00649 -0.00679 2.12263 D77 0.42042 -0.00091 0.00000 -0.02080 -0.02111 0.39931 D78 0.90066 -0.00493 0.00000 -0.02258 -0.02246 0.87820 D79 -2.23209 0.00008 0.00000 -0.01113 -0.01133 -2.24342 D80 0.98838 0.00127 0.00000 0.00745 0.00746 0.99583 D81 1.43387 0.00139 0.00000 0.00582 0.00516 1.43903 D82 1.10117 0.00266 0.00000 0.04362 0.04256 1.14373 D83 -3.08397 0.00143 0.00000 0.01878 0.01900 -3.06497 D84 -0.25126 -0.00146 0.00000 -0.07011 -0.06956 -0.32082 D85 -1.93276 0.00138 0.00000 -0.01844 -0.01880 -1.95156 D86 1.11011 0.00058 0.00000 -0.05423 -0.05463 1.05548 D87 -0.46132 -0.00132 0.00000 -0.02365 -0.02245 -0.48377 D88 -2.14282 0.00152 0.00000 0.02802 0.02832 -2.11451 D89 0.90005 0.00072 0.00000 -0.00777 -0.00751 0.89253 D90 -1.54083 -0.00486 0.00000 -0.11075 -0.11039 -1.65122 D91 3.06085 -0.00203 0.00000 -0.05908 -0.05963 3.00122 D92 -0.17946 -0.00283 0.00000 -0.09487 -0.09545 -0.27492 D93 1.74214 -0.00114 0.00000 -0.02791 -0.02758 1.71456 D94 0.06063 0.00170 0.00000 0.02376 0.02319 0.08382 D95 3.10351 0.00089 0.00000 -0.01203 -0.01264 3.09086 D96 -0.11443 -0.00061 0.00000 -0.01654 -0.01660 -0.13104 D97 -0.65067 0.00460 0.00000 -0.00150 -0.00153 -0.65220 D98 -0.74460 0.00276 0.00000 -0.00976 -0.00966 -0.75426 D99 0.77115 0.00796 0.00000 0.03009 0.03007 0.80122 D100 -2.37030 -0.00046 0.00000 -0.01333 -0.01326 -2.38356 D101 0.15077 -0.00083 0.00000 -0.02158 -0.02197 0.12880 D102 -0.38547 0.00438 0.00000 -0.00654 -0.00689 -0.39236 D103 -0.47940 0.00254 0.00000 -0.01480 -0.01503 -0.49442 D104 1.03635 0.00774 0.00000 0.02505 0.02471 1.06106 D105 -2.10510 -0.00068 0.00000 -0.01837 -0.01862 -2.12372 D106 -0.95240 -0.00102 0.00000 0.01187 0.01167 -0.94073 D107 -1.48864 0.00419 0.00000 0.02690 0.02674 -1.46189 D108 -1.58256 0.00236 0.00000 0.01865 0.01861 -1.56396 D109 -0.06681 0.00755 0.00000 0.05850 0.05834 -0.00847 D110 3.07492 -0.00087 0.00000 0.01508 0.01501 3.08993 D111 2.09118 -0.00181 0.00000 -0.02378 -0.02408 2.06710 D112 1.55494 0.00340 0.00000 -0.00874 -0.00900 1.54594 D113 1.46102 0.00157 0.00000 -0.01700 -0.01714 1.44388 D114 2.97676 0.00677 0.00000 0.02285 0.02260 2.99936 D115 -0.16469 -0.00165 0.00000 -0.02057 -0.02073 -0.18542 Item Value Threshold Converged? Maximum Force 0.027209 0.000450 NO RMS Force 0.003695 0.000300 NO Maximum Displacement 0.086127 0.001800 NO RMS Displacement 0.018138 0.001200 NO Predicted change in Energy=-1.173549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296140 0.735486 0.041101 2 1 0 0.059680 -0.250846 -0.141479 3 1 0 -1.356823 0.888002 0.088529 4 6 0 0.539121 1.823053 -0.022909 5 1 0 0.116546 2.810847 -0.014343 6 6 0 1.926487 1.707246 -0.013427 7 1 0 2.430891 0.770717 0.053872 8 1 0 2.553276 2.577692 -0.073874 9 6 0 0.019509 -0.003114 2.056549 10 1 0 -0.661695 0.790393 2.262220 11 1 0 -0.380611 -0.993828 1.959414 12 6 0 1.376255 0.178270 2.171755 13 1 0 2.035784 -0.665303 2.086478 14 6 0 1.918740 1.459534 2.238213 15 1 0 1.286513 2.318714 2.192629 16 1 0 2.970727 1.621818 2.375173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064328 0.000000 3 H 1.072641 1.832036 0.000000 4 C 1.372793 2.131896 2.116918 0.000000 5 H 2.116720 3.064858 2.424609 1.074420 0.000000 6 C 2.426389 2.708411 3.385510 1.392223 2.119864 7 H 2.727289 2.589284 3.789688 2.166126 3.085932 8 H 3.395013 3.771367 4.262663 2.151487 2.448582 9 C 2.169607 2.212309 2.561539 2.815853 3.495195 10 H 2.251669 2.717044 2.284221 2.780317 3.141756 11 H 2.584103 2.271483 2.827452 3.565155 4.314908 12 C 2.765335 2.696027 3.509026 2.867517 3.646416 13 H 3.403476 3.006752 4.232534 3.589071 4.492276 14 C 3.202692 3.470510 3.959432 2.673605 3.185585 15 H 3.104911 3.681823 3.668978 2.390164 2.545927 16 H 4.111678 4.279556 4.949234 3.421110 3.907675 6 7 8 9 10 6 C 0.000000 7 H 1.065852 0.000000 8 H 1.074334 1.815615 0.000000 9 C 3.293433 3.228668 4.197528 0.000000 10 H 3.566213 3.800168 4.357500 1.065829 0.000000 11 H 4.063324 3.827434 5.049525 1.072867 1.831432 12 C 2.723150 2.438991 3.490767 1.373657 2.129817 13 H 3.170258 2.519871 3.930895 2.122441 3.070233 14 C 2.265238 2.346937 2.645497 2.404043 2.665890 15 H 2.377003 2.877530 2.609367 2.648529 2.477120 16 H 2.608283 2.530658 2.661914 3.384024 3.728072 11 12 13 14 15 11 H 0.000000 12 C 2.122611 0.000000 13 H 2.441933 1.074182 0.000000 14 C 3.373978 1.392963 2.133462 0.000000 15 H 3.715727 2.142427 3.078480 1.067698 0.000000 16 H 4.271525 2.160452 2.487647 1.073206 1.831820 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 -0.808554 -1.387695 -0.136884 2 1 0 -0.437894 -1.509422 -1.127131 3 1 0 -0.892300 -2.260587 0.480857 4 6 0 -1.391577 -0.214024 0.271945 5 1 0 -1.914447 -0.186442 1.210148 6 6 0 -1.264354 0.976287 -0.438870 7 1 0 -0.699792 1.057836 -1.339237 8 1 0 -1.740629 1.876623 -0.097180 9 6 0 1.309068 -0.998578 0.130437 10 1 0 1.044255 -1.240451 1.134112 11 1 0 1.722781 -1.777974 -0.479832 12 6 0 1.371176 0.306905 -0.292397 13 1 0 1.763843 0.533508 -1.266220 14 6 0 0.786671 1.325162 0.457171 15 1 0 0.275318 1.102690 1.367667 16 1 0 0.864283 2.355873 0.168411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920013 3.7628943 2.4015457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7334917492 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) = -231.585440743 A.U. after 13 cycles Convg = 0.2368D-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 0.001193282 -0.008302280 0.018871379 2 1 -0.002676041 0.000068630 -0.020577916 3 1 -0.000866516 -0.003585651 -0.005204524 4 6 0.021615654 -0.003046142 -0.032604897 5 1 -0.000283496 0.000429449 0.001207461 6 6 -0.016583598 0.008194292 0.033478554 7 1 -0.001123068 -0.003114360 -0.021616825 8 1 -0.000744599 -0.000529992 -0.003950030 9 6 -0.003132927 0.007462068 -0.018883883 10 1 -0.001457880 -0.003486240 0.018601506 11 1 -0.003312821 0.001070513 0.002668430 12 6 0.006518827 0.022652904 0.029355229 13 1 0.000372792 -0.000284479 0.002304832 14 6 0.001674688 -0.018453397 -0.028889613 15 1 -0.000095619 0.000464996 0.021322283 16 1 -0.001098678 0.000459691 0.003918015 ------------------------------------------------------------------- Cartesian Forces: Max 0.033478554 RMS 0.013126701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013317994 RMS 0.002292046 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 --- -0.00822 0.00715 0.01791 0.02647 0.02781 Eigenvalues --- 0.02973 0.03103 0.03276 0.03570 0.03758 Eigenvalues --- 0.04025 0.04163 0.04492 0.04572 0.05069 Eigenvalues --- 0.05272 0.05451 0.05951 0.06094 0.06408 Eigenvalues --- 0.06720 0.07543 0.08575 0.09267 0.10012 Eigenvalues --- 0.10339 0.10622 0.13390 0.18601 0.18907 Eigenvalues --- 0.26519 0.27422 0.28098 0.28571 0.28831 Eigenvalues --- 0.29982 0.31111 0.31747 0.36198 0.37217 Eigenvalues --- 0.37230 0.37515 Eigenvectors required to have negative eigenvalues: R9 R14 D90 D4 D3 1 0.22994 0.22341 -0.21704 -0.20849 -0.20362 D92 R4 D2 D12 D11 1 -0.18551 -0.17023 -0.16483 -0.16279 -0.15792 RFO step: Lambda0=1.130550383D-03 Lambda=-1.99970271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.02229132 RMS(Int)= 0.00106444 Iteration 2 RMS(Cart)= 0.00059170 RMS(Int)= 0.00058444 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00058444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01129 -0.00153 0.00000 0.00029 0.00049 2.01178 R2 2.02700 0.00109 0.00000 0.00128 0.00132 2.02832 R3 2.59420 0.00486 0.00000 0.01387 0.01435 2.60856 R4 4.09996 -0.00229 0.00000 0.01350 0.01370 4.11366 R5 4.25504 0.00411 0.00000 0.06563 0.06590 4.32094 R6 4.88325 -0.00132 0.00000 0.00960 0.00989 4.89314 R7 5.22573 0.00077 0.00000 0.01671 0.01635 5.24207 R8 4.18066 0.00432 0.00000 0.07164 0.07176 4.25242 R9 5.09475 0.00695 0.00000 0.04224 0.04200 5.13675 R10 4.84061 -0.00018 0.00000 0.01913 0.01963 4.86024 R11 2.03036 0.00052 0.00000 0.00106 0.00106 2.03142 R12 2.63092 -0.01332 0.00000 -0.05948 -0.05844 2.57248 R13 5.32119 -0.00101 0.00000 -0.00655 -0.00715 5.31404 R14 5.25404 0.00541 0.00000 0.01998 0.01957 5.27361 R15 5.05238 -0.00264 0.00000 0.01588 0.01382 5.06621 R16 4.51675 0.00526 0.00000 0.16612 0.16479 4.68155 R17 2.01417 -0.00013 0.00000 0.00078 0.00080 2.01497 R18 2.03020 -0.00047 0.00000 -0.00128 -0.00079 2.02941 R19 4.28068 -0.00175 0.00000 -0.06496 -0.06430 4.21638 R20 4.49189 0.00193 0.00000 0.03484 0.03538 4.52726 R21 4.92894 0.00146 0.00000 -0.02307 -0.02222 4.90673 R22 4.60903 0.00055 0.00000 0.07919 0.07803 4.68705 R23 4.43507 0.00124 0.00000 0.00786 0.00942 4.44449 R24 4.99927 -0.00013 0.00000 -0.02968 -0.02996 4.96930 R25 2.01413 -0.00176 0.00000 -0.00007 0.00021 2.01434 R26 2.02743 0.00142 0.00000 0.00224 0.00234 2.02976 R27 2.59584 0.00349 0.00000 0.01071 0.01140 2.60723 R28 2.02991 0.00027 0.00000 0.00152 0.00152 2.03143 R29 2.63232 -0.01254 0.00000 -0.05808 -0.05834 2.57398 R30 2.01766 -0.00068 0.00000 -0.00130 -0.00018 2.01748 R31 2.02807 -0.00061 0.00000 0.00026 0.00007 2.02814 A1 2.06002 -0.00074 0.00000 -0.01375 -0.01415 2.04587 A2 2.12089 -0.00124 0.00000 -0.00134 -0.00132 2.11957 A3 1.81944 0.00283 0.00000 0.02833 0.02822 1.84767 A4 1.06798 0.00339 0.00000 0.03927 0.03940 1.10738 A5 2.08412 0.00128 0.00000 0.01052 0.01072 2.09483 A6 1.36165 0.00139 0.00000 0.01758 0.01777 1.37942 A7 1.60081 -0.00012 0.00000 -0.01393 -0.01365 1.58716 A8 2.20509 0.00139 0.00000 0.01137 0.01134 2.21643 A9 2.19527 -0.00064 0.00000 -0.00879 -0.00958 2.18570 A10 1.39752 -0.00191 0.00000 -0.00412 -0.00449 1.39304 A11 0.76517 -0.00051 0.00000 -0.00812 -0.00823 0.75694 A12 0.85405 -0.00010 0.00000 -0.00197 -0.00179 0.85226 A13 0.81338 0.00129 0.00000 0.00143 0.00163 0.81501 A14 2.08137 -0.00036 0.00000 -0.00053 -0.00030 2.08108 A15 2.14135 0.00016 0.00000 0.00486 0.00403 2.14538 A16 1.73839 -0.00137 0.00000 -0.00358 -0.00393 1.73447 A17 1.88738 -0.00197 0.00000 -0.00083 -0.00108 1.88630 A18 2.05822 0.00012 0.00000 -0.00566 -0.00532 2.05290 A19 2.11505 -0.00101 0.00000 -0.01814 -0.01811 2.09694 A20 1.73661 -0.00059 0.00000 -0.01868 -0.01866 1.71795 A21 1.89781 0.00043 0.00000 0.01635 0.01608 1.91389 A22 1.49566 0.00033 0.00000 0.01593 0.01640 1.51206 A23 1.69604 0.00004 0.00000 -0.00226 -0.00352 1.69252 A24 1.97567 -0.00057 0.00000 -0.01260 -0.01387 1.96180 A25 0.90523 -0.00114 0.00000 -0.00536 -0.00522 0.90001 A26 1.05602 -0.00186 0.00000 -0.01628 -0.01628 1.03975 A27 1.02075 -0.00118 0.00000 0.00087 0.00095 1.02170 A28 0.98871 -0.00200 0.00000 -0.01158 -0.01118 0.97752 A29 2.14731 0.00211 0.00000 -0.00789 -0.01102 2.13630 A30 2.11018 0.00105 0.00000 0.01026 0.00889 2.11907 A31 1.99097 0.00230 0.00000 0.05202 0.05143 2.04240 A32 2.02569 -0.00315 0.00000 -0.00225 -0.00376 2.02193 A33 1.87009 0.00140 0.00000 0.03517 0.03531 1.90540 A34 1.29110 0.00083 0.00000 0.02075 0.02154 1.31264 A35 1.57167 0.00120 0.00000 0.00347 0.00317 1.57484 A36 1.41465 0.00074 0.00000 0.02325 0.02278 1.43743 A37 0.74705 -0.00078 0.00000 -0.00132 -0.00195 0.74510 A38 1.63447 -0.00360 0.00000 -0.05269 -0.05307 1.58139 A39 0.77471 -0.00048 0.00000 -0.00932 -0.00943 0.76528 A40 0.84405 0.00041 0.00000 0.00096 0.00101 0.84506 A41 1.86157 0.00290 0.00000 0.02566 0.02556 1.88713 A42 1.38311 0.00076 0.00000 0.01203 0.01222 1.39533 A43 0.80399 0.00157 0.00000 0.00502 0.00517 0.80916 A44 1.09938 0.00336 0.00000 0.03757 0.03768 1.13706 A45 1.62212 -0.00078 0.00000 -0.01911 -0.01889 1.60323 A46 2.15219 0.00050 0.00000 0.00331 0.00240 2.15459 A47 2.21534 0.00124 0.00000 0.00902 0.00893 2.22427 A48 1.36335 -0.00103 0.00000 0.00471 0.00436 1.36772 A49 2.05624 -0.00157 0.00000 -0.01602 -0.01640 2.03984 A50 2.11387 -0.00070 0.00000 0.00510 0.00505 2.11892 A51 2.09195 0.00138 0.00000 0.00527 0.00545 2.09740 A52 1.09675 -0.00168 0.00000 -0.02395 -0.02398 1.07278 A53 2.05827 -0.00098 0.00000 -0.00787 -0.00787 2.05039 A54 1.65785 0.00138 0.00000 0.01289 0.01216 1.67001 A55 1.05270 -0.00219 0.00000 -0.02591 -0.02566 1.02703 A56 1.67772 -0.00059 0.00000 -0.00950 -0.00924 1.66848 A57 1.95791 0.00056 0.00000 -0.00123 -0.00217 1.95575 A58 1.96745 -0.00263 0.00000 -0.01963 -0.01973 1.94772 A59 1.42663 0.00024 0.00000 0.03093 0.03099 1.45762 A60 2.08986 -0.00048 0.00000 -0.00522 -0.00506 2.08480 A61 2.10611 0.00082 0.00000 0.01495 0.01444 2.12055 A62 2.07947 -0.00043 0.00000 -0.00992 -0.00961 2.06986 A63 0.88328 -0.00210 0.00000 -0.01729 -0.01760 0.86568 A64 0.83276 -0.00220 0.00000 -0.00830 -0.00820 0.82456 A65 1.45429 0.00187 0.00000 0.00694 0.00725 1.46154 A66 2.20580 -0.00076 0.00000 0.01221 0.01172 2.21752 A67 1.62532 0.00113 0.00000 0.03045 0.02968 1.65500 A68 0.73518 -0.00094 0.00000 0.00237 0.00202 0.73719 A69 1.90251 0.00207 0.00000 0.05299 0.05262 1.95513 A70 1.52002 0.00111 0.00000 0.00702 0.00754 1.52757 A71 2.02694 0.00079 0.00000 0.03429 0.03351 2.06044 A72 1.33316 0.00202 0.00000 0.03274 0.03297 1.36613 A73 1.38219 0.00148 0.00000 0.02596 0.02611 1.40830 A74 2.10311 0.00142 0.00000 0.00674 0.00404 2.10715 A75 2.12577 -0.00056 0.00000 -0.00432 -0.00487 2.12091 A76 2.05353 -0.00106 0.00000 -0.00662 -0.00907 2.04446 D1 2.94474 -0.00212 0.00000 -0.00634 -0.00618 2.93856 D2 -0.27022 -0.00353 0.00000 -0.02846 -0.02904 -0.29926 D3 -1.28044 -0.00276 0.00000 0.01118 0.01088 -1.26956 D4 -1.67455 -0.00303 0.00000 0.01220 0.01289 -1.66166 D5 0.01080 0.00189 0.00000 0.02110 0.02089 0.03169 D6 3.07903 0.00048 0.00000 -0.00102 -0.00196 3.07706 D7 2.06881 0.00125 0.00000 0.03862 0.03796 2.10676 D8 1.67469 0.00097 0.00000 0.03965 0.03996 1.71466 D9 -2.02534 0.00131 0.00000 0.04042 0.04031 -1.98503 D10 1.04288 -0.00010 0.00000 0.01830 0.01746 1.06034 D11 0.03266 0.00068 0.00000 0.05794 0.05738 0.09004 D12 -0.36145 0.00040 0.00000 0.05896 0.05938 -0.30206 D13 -2.19349 0.00110 0.00000 0.00815 0.00805 -2.18544 D14 0.87474 -0.00031 0.00000 -0.01397 -0.01480 0.85993 D15 -0.13548 0.00046 0.00000 0.02566 0.02512 -0.11037 D16 -0.52959 0.00019 0.00000 0.02669 0.02712 -0.50247 D17 -2.93866 -0.00042 0.00000 -0.01866 -0.01829 -2.95695 D18 2.24583 -0.00014 0.00000 -0.04852 -0.04845 2.19738 D19 -1.82358 -0.00017 0.00000 -0.05543 -0.05553 -1.87910 D20 -0.85560 0.00007 0.00000 -0.00606 -0.00561 -0.86121 D21 -1.95429 0.00034 0.00000 -0.03592 -0.03577 -1.99006 D22 0.25949 0.00032 0.00000 -0.04283 -0.04285 0.21664 D23 -2.75364 -0.00112 0.00000 0.01975 0.02012 -2.73351 D24 2.43085 -0.00084 0.00000 -0.01011 -0.01004 2.42082 D25 -1.63855 -0.00087 0.00000 -0.01702 -0.01712 -1.65567 D26 2.47396 0.00017 0.00000 0.03105 0.03177 2.50573 D27 1.37526 0.00044 0.00000 0.00119 0.00161 1.37688 D28 -2.69414 0.00041 0.00000 -0.00572 -0.00547 -2.69961 D29 -1.79841 0.00030 0.00000 -0.02296 -0.02283 -1.82124 D30 -0.01114 0.00525 0.00000 0.10372 0.10404 0.09291 D31 3.13169 -0.00098 0.00000 -0.01873 -0.01842 3.11328 D32 -1.51171 0.00193 0.00000 0.04850 0.04960 -1.46212 D33 3.05801 0.00384 0.00000 0.08207 0.08173 3.13974 D34 -0.08234 -0.00239 0.00000 -0.04037 -0.04073 -0.12308 D35 1.55744 0.00052 0.00000 0.02685 0.02728 1.58472 D36 0.76987 0.00505 0.00000 0.11097 0.11101 0.88088 D37 -2.37049 -0.00118 0.00000 -0.01147 -0.01144 -2.38193 D38 -0.73071 0.00173 0.00000 0.05575 0.05657 -0.67414 D39 1.04227 0.00499 0.00000 0.12130 0.12092 1.16319 D40 -2.09808 -0.00123 0.00000 -0.00114 -0.00154 -2.09962 D41 -0.45830 0.00167 0.00000 0.06609 0.06647 -0.39183 D42 2.37846 -0.00047 0.00000 0.00759 0.00761 2.38607 D43 1.29835 0.00126 0.00000 0.02440 0.02461 1.32296 D44 2.18106 -0.00002 0.00000 -0.02648 -0.02652 2.15454 D45 -2.03263 0.00117 0.00000 -0.01481 -0.01471 -2.04734 D46 -1.65499 -0.00094 0.00000 -0.01376 -0.01376 -1.66875 D47 -2.73510 0.00079 0.00000 0.00304 0.00324 -2.73186 D48 -1.85239 -0.00049 0.00000 -0.04784 -0.04789 -1.90028 D49 0.21711 0.00070 0.00000 -0.03617 -0.03608 0.18102 D50 -2.33173 0.00024 0.00000 0.04159 0.04119 -2.29054 D51 2.87135 0.00197 0.00000 0.05839 0.05818 2.92953 D52 -2.52913 0.00068 0.00000 0.00751 0.00706 -2.52207 D53 -0.45963 0.00188 0.00000 0.01918 0.01886 -0.44077 D54 -2.79303 -0.00082 0.00000 0.03272 0.03347 -2.75956 D55 2.41005 0.00091 0.00000 0.04952 0.05047 2.46051 D56 -2.99043 -0.00037 0.00000 -0.00136 -0.00066 -2.99109 D57 -0.92093 0.00083 0.00000 0.01031 0.01115 -0.90978 D58 -1.20189 0.00041 0.00000 0.02241 0.02221 -1.17968 D59 1.63583 0.00070 0.00000 -0.00307 -0.00305 1.63278 D60 2.62370 0.00137 0.00000 0.01293 0.01280 2.63650 D61 0.26917 0.00026 0.00000 -0.04539 -0.04520 0.22397 D62 2.44981 0.00078 0.00000 -0.04078 -0.04101 2.40880 D63 -2.45692 -0.00026 0.00000 0.00176 0.00178 -2.45514 D64 -1.46905 0.00040 0.00000 0.01775 0.01763 -1.45142 D65 2.45961 -0.00070 0.00000 -0.04057 -0.04037 2.41924 D66 -1.64294 -0.00019 0.00000 -0.03595 -0.03618 -1.67912 D67 1.81227 0.00133 0.00000 0.03641 0.03639 1.84866 D68 2.80014 0.00200 0.00000 0.05241 0.05223 2.85238 D69 0.44562 0.00090 0.00000 -0.00592 -0.00577 0.43985 D70 2.62626 0.00141 0.00000 -0.00130 -0.00158 2.62468 D71 2.25900 0.00112 0.00000 0.03432 0.03429 2.29330 D72 -3.03631 0.00179 0.00000 0.05032 0.05014 -2.98617 D73 0.89235 0.00069 0.00000 -0.00800 -0.00786 0.88449 D74 3.07299 0.00120 0.00000 -0.00339 -0.00367 3.06932 D75 -1.01778 -0.00579 0.00000 -0.09111 -0.09017 -1.10795 D76 2.12263 0.00016 0.00000 0.02586 0.02593 2.14856 D77 0.39931 -0.00079 0.00000 0.00357 0.00438 0.40369 D78 0.87820 -0.00273 0.00000 -0.01601 -0.01587 0.86233 D79 -2.24342 0.00010 0.00000 0.03315 0.03298 -2.21044 D80 0.99583 0.00173 0.00000 0.04341 0.04310 1.03894 D81 1.43903 0.00154 0.00000 0.04707 0.04701 1.48604 D82 1.14373 0.00188 0.00000 0.01846 0.01789 1.16162 D83 -3.06497 0.00128 0.00000 0.02383 0.02308 -3.04189 D84 -0.32082 -0.00017 0.00000 0.05033 0.05046 -0.27036 D85 -1.95156 0.00133 0.00000 0.02614 0.02629 -1.92528 D86 1.05548 0.00042 0.00000 0.02375 0.02357 1.07905 D87 -0.48377 -0.00055 0.00000 0.01555 0.01547 -0.46830 D88 -2.11451 0.00095 0.00000 -0.00864 -0.00871 -2.12321 D89 0.89253 0.00005 0.00000 -0.01103 -0.01142 0.88112 D90 -1.65122 -0.00434 0.00000 -0.00206 -0.00201 -1.65323 D91 3.00122 -0.00284 0.00000 -0.02625 -0.02618 2.97504 D92 -0.27492 -0.00374 0.00000 -0.02864 -0.02890 -0.30381 D93 1.71456 0.00053 0.00000 0.02949 0.02926 1.74382 D94 0.08382 0.00203 0.00000 0.00530 0.00509 0.08891 D95 3.09086 0.00113 0.00000 0.00291 0.00237 3.09324 D96 -0.13104 -0.00040 0.00000 0.02117 0.02123 -0.10981 D97 -0.65220 0.00233 0.00000 0.04598 0.04644 -0.60576 D98 -0.75426 0.00155 0.00000 0.05629 0.05697 -0.69729 D99 0.80122 0.00523 0.00000 0.12062 0.12120 0.92242 D100 -2.38356 -0.00058 0.00000 0.00281 0.00346 -2.38010 D101 0.12880 -0.00017 0.00000 0.03582 0.03538 0.16418 D102 -0.39236 0.00256 0.00000 0.06063 0.06059 -0.33177 D103 -0.49442 0.00178 0.00000 0.07094 0.07112 -0.42330 D104 1.06106 0.00546 0.00000 0.13526 0.13535 1.19641 D105 -2.12372 -0.00035 0.00000 0.01746 0.01761 -2.10611 D106 -0.94073 0.00009 0.00000 0.01794 0.01790 -0.92283 D107 -1.46189 0.00282 0.00000 0.04275 0.04311 -1.41878 D108 -1.56396 0.00204 0.00000 0.05306 0.05364 -1.51031 D109 -0.00847 0.00572 0.00000 0.11738 0.11787 0.10940 D110 3.08993 -0.00009 0.00000 -0.00042 0.00013 3.09006 D111 2.06710 -0.00081 0.00000 0.01591 0.01553 2.08264 D112 1.54594 0.00192 0.00000 0.04072 0.04075 1.58669 D113 1.44388 0.00113 0.00000 0.05103 0.05128 1.49516 D114 2.99936 0.00482 0.00000 0.11535 0.11550 3.11487 D115 -0.18542 -0.00099 0.00000 -0.00245 -0.00223 -0.18765 Item Value Threshold Converged? Maximum Force 0.013318 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.134671 0.001800 NO RMS Displacement 0.022381 0.001200 NO Predicted change in Energy=-1.096782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283804 0.714968 0.021044 2 1 0 0.086441 -0.265345 -0.166707 3 1 0 -1.349437 0.841720 0.041589 4 6 0 0.542224 1.819536 -0.034453 5 1 0 0.106241 2.802108 -0.026920 6 6 0 1.899893 1.731094 0.010716 7 1 0 2.411914 0.795803 0.008592 8 1 0 2.520398 2.604737 -0.060141 9 6 0 0.013069 0.023618 2.063740 10 1 0 -0.666198 0.817989 2.273028 11 1 0 -0.402885 -0.963837 1.988811 12 6 0 1.377116 0.194406 2.180989 13 1 0 2.024587 -0.661094 2.113960 14 6 0 1.938104 1.434935 2.221857 15 1 0 1.326638 2.309076 2.263894 16 1 0 2.993961 1.568964 2.359904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064587 0.000000 3 H 1.073341 1.825028 0.000000 4 C 1.380389 2.138214 2.130796 0.000000 5 H 2.123815 3.070700 2.442706 1.074982 0.000000 6 C 2.408558 2.702935 3.368989 1.361296 2.089420 7 H 2.696958 2.562145 3.761776 2.132046 3.056575 8 H 3.382509 3.764687 4.253728 2.128467 2.422440 9 C 2.176856 2.250283 2.571927 2.812071 3.478441 10 H 2.286540 2.773514 2.333816 2.790672 3.134191 11 H 2.589338 2.318100 2.819161 3.568472 4.301711 12 C 2.773987 2.718251 3.525641 2.871633 3.645559 13 H 3.406246 3.019017 4.235235 3.600917 4.500799 14 C 3.209175 3.467686 3.989161 2.680920 3.206538 15 H 3.188272 3.751473 3.775335 2.477368 2.642022 16 H 4.116226 4.266394 4.976804 3.436095 3.944173 6 7 8 9 10 6 C 0.000000 7 H 1.066274 0.000000 8 H 1.073918 1.813487 0.000000 9 C 3.269631 3.251824 4.178486 0.000000 10 H 3.540712 3.821379 4.334806 1.065941 0.000000 11 H 4.059347 3.865319 5.047624 1.074104 1.823463 12 C 2.710128 2.480282 3.484172 1.379688 2.138331 13 H 3.187750 2.589430 3.954516 2.125455 3.074624 14 C 2.231214 2.351920 2.629642 2.392191 2.676870 15 H 2.395725 2.924758 2.629376 2.643642 2.488939 16 H 2.596528 2.542681 2.674641 3.370686 3.737416 11 12 13 14 15 11 H 0.000000 12 C 2.132337 0.000000 13 H 2.449477 1.074985 0.000000 14 C 3.359858 1.362091 2.100586 0.000000 15 H 3.711991 2.116896 3.054754 1.067605 0.000000 16 H 4.253393 2.129697 2.444041 1.073245 1.826732 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 -0.907106 -1.331791 -0.157231 2 1 0 -0.557306 -1.468454 -1.153378 3 1 0 -1.058264 -2.213848 0.435381 4 6 0 -1.407772 -0.118426 0.270030 5 1 0 -1.921843 -0.065141 1.212621 6 6 0 -1.188651 1.048286 -0.396225 7 1 0 -0.685145 1.084014 -1.335450 8 1 0 -1.611378 1.975039 -0.056036 9 6 0 1.232554 -1.079103 0.153749 10 1 0 0.960479 -1.295084 1.161498 11 1 0 1.604493 -1.897078 -0.434705 12 6 0 1.389182 0.219155 -0.286173 13 1 0 1.811271 0.400597 -1.258033 14 6 0 0.879529 1.272946 0.410296 15 1 0 0.430321 1.127964 1.367883 16 1 0 1.040958 2.285595 0.093535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379952 3.7739815 2.3998143 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 230.3297960490 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) = -231.595491821 A.U. after 13 cycles Convg = 0.3032D-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 0.002511708 -0.007936479 0.023372244 2 1 -0.001066469 -0.000290904 -0.019023170 3 1 0.000045287 -0.002000663 -0.004773183 4 6 -0.007058534 -0.000220064 -0.027734432 5 1 -0.002157497 -0.000320006 0.001716050 6 6 0.010933845 0.001403598 0.023597455 7 1 0.000144965 -0.001670820 -0.017727601 8 1 -0.000558617 -0.000138587 -0.001894850 9 6 -0.004160441 0.007028818 -0.022751976 10 1 -0.000682776 -0.001539174 0.017151857 11 1 -0.001608398 0.001306115 0.002675828 12 6 -0.004267185 -0.004081534 0.024826785 13 1 -0.000953287 -0.001113066 0.000466004 14 6 0.008669669 0.007792145 -0.017901637 15 1 0.000790864 0.000809331 0.015852782 16 1 -0.000583136 0.000971292 0.002147844 ------------------------------------------------------------------- Cartesian Forces: Max 0.027734432 RMS 0.010300548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006290666 RMS 0.001602680 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 --- -0.00504 -0.00128 0.01741 0.02572 0.02789 Eigenvalues --- 0.02985 0.03070 0.03224 0.03457 0.03772 Eigenvalues --- 0.04059 0.04210 0.04474 0.04579 0.05051 Eigenvalues --- 0.05286 0.05480 0.05936 0.06079 0.06378 Eigenvalues --- 0.06756 0.07583 0.08382 0.09350 0.10050 Eigenvalues --- 0.10342 0.10724 0.13356 0.18790 0.20508 Eigenvalues --- 0.26194 0.27417 0.28062 0.28672 0.28810 Eigenvalues --- 0.29915 0.31023 0.31541 0.36249 0.37223 Eigenvalues --- 0.37230 0.37630 Eigenvectors required to have negative eigenvalues: R9 R14 D90 D4 D92 1 0.25545 0.24469 -0.22570 -0.20613 -0.20509 D3 R20 D2 R4 R19 1 -0.20234 0.18145 -0.17528 -0.17164 0.15573 RFO step: Lambda0=5.606069884D-03 Lambda=-1.88990606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.02497650 RMS(Int)= 0.00098009 Iteration 2 RMS(Cart)= 0.00051278 RMS(Int)= 0.00059940 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00059940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01178 -0.00005 0.00000 0.00184 0.00219 2.01396 R2 2.02832 0.00047 0.00000 0.00035 0.00062 2.02894 R3 2.60856 0.00184 0.00000 -0.00575 -0.00511 2.60345 R4 4.11366 -0.00294 0.00000 0.03767 0.03742 4.15108 R5 4.32094 0.00347 0.00000 0.05019 0.05043 4.37137 R6 4.89314 -0.00158 0.00000 0.03235 0.03259 4.92573 R7 5.24207 0.00047 0.00000 0.01166 0.01077 5.25284 R8 4.25242 0.00349 0.00000 0.06107 0.06132 4.31373 R9 5.13675 0.00494 0.00000 -0.02788 -0.02790 5.10885 R10 4.86024 -0.00093 0.00000 0.03300 0.03321 4.89345 R11 2.03142 0.00059 0.00000 0.00090 0.00090 2.03232 R12 2.57248 0.00626 0.00000 0.05092 0.05168 2.62416 R13 5.31404 -0.00080 0.00000 0.00361 0.00262 5.31666 R14 5.27361 0.00383 0.00000 -0.04382 -0.04393 5.22968 R15 5.06621 0.00232 0.00000 0.03059 0.03031 5.09652 R16 4.68155 0.00560 0.00000 0.13534 0.13620 4.81775 R17 2.01497 0.00020 0.00000 -0.00109 -0.00065 2.01431 R18 2.02941 0.00033 0.00000 -0.00103 -0.00038 2.02903 R19 4.21638 -0.00183 0.00000 -0.09078 -0.09179 4.12460 R20 4.52726 0.00291 0.00000 -0.01010 -0.01104 4.51622 R21 4.90673 -0.00089 0.00000 -0.05891 -0.05886 4.84787 R22 4.68705 0.00462 0.00000 0.09796 0.09863 4.78568 R23 4.44449 0.00301 0.00000 -0.00709 -0.00704 4.43745 R24 4.96930 -0.00108 0.00000 -0.06095 -0.06161 4.90769 R25 2.01434 -0.00029 0.00000 0.00175 0.00198 2.01631 R26 2.02976 0.00047 0.00000 -0.00004 0.00020 2.02996 R27 2.60723 0.00193 0.00000 -0.00617 -0.00520 2.60203 R28 2.03143 0.00028 0.00000 0.00078 0.00078 2.03221 R29 2.57398 0.00629 0.00000 0.05099 0.05109 2.62507 R30 2.01748 -0.00042 0.00000 -0.00094 -0.00021 2.01727 R31 2.02814 0.00028 0.00000 0.00073 0.00094 2.02908 A1 2.04587 0.00011 0.00000 -0.00535 -0.00544 2.04043 A2 2.11957 -0.00079 0.00000 -0.00189 -0.00200 2.11757 A3 1.84767 0.00312 0.00000 0.01959 0.01885 1.86652 A4 1.10738 0.00318 0.00000 0.03711 0.03760 1.14497 A5 2.09483 -0.00030 0.00000 0.00703 0.00730 2.10213 A6 1.37942 0.00136 0.00000 0.02488 0.02539 1.40482 A7 1.58716 0.00049 0.00000 -0.02809 -0.02737 1.55979 A8 2.21643 0.00124 0.00000 0.00863 0.00767 2.22410 A9 2.18570 0.00055 0.00000 -0.00642 -0.00824 2.17745 A10 1.39304 0.00026 0.00000 0.01040 0.01031 1.40334 A11 0.75694 0.00006 0.00000 -0.00772 -0.00763 0.74930 A12 0.85226 -0.00008 0.00000 -0.00531 -0.00492 0.84733 A13 0.81501 0.00040 0.00000 -0.00299 -0.00266 0.81235 A14 2.08108 -0.00036 0.00000 -0.00110 -0.00100 2.08007 A15 2.14538 0.00034 0.00000 -0.00660 -0.00750 2.13789 A16 1.73447 0.00063 0.00000 0.00691 0.00589 1.74036 A17 1.88630 0.00015 0.00000 0.01943 0.01785 1.90415 A18 2.05290 -0.00011 0.00000 0.00620 0.00683 2.05973 A19 2.09694 -0.00068 0.00000 -0.02199 -0.02221 2.07473 A20 1.71795 -0.00066 0.00000 -0.02568 -0.02563 1.69232 A21 1.91389 -0.00053 0.00000 0.01990 0.02003 1.93392 A22 1.51206 -0.00019 0.00000 0.02104 0.02172 1.53378 A23 1.69252 0.00023 0.00000 -0.00893 -0.00972 1.68280 A24 1.96180 -0.00072 0.00000 -0.02276 -0.02373 1.93807 A25 0.90001 0.00142 0.00000 0.00566 0.00578 0.90579 A26 1.03975 0.00077 0.00000 -0.00222 -0.00257 1.03717 A27 1.02170 0.00052 0.00000 0.00755 0.00751 1.02920 A28 0.97752 0.00010 0.00000 0.00035 -0.00001 0.97751 A29 2.13630 -0.00157 0.00000 -0.01944 -0.02135 2.11495 A30 2.11907 -0.00008 0.00000 0.00066 -0.00022 2.11885 A31 2.04240 0.00035 0.00000 0.04674 0.04604 2.08843 A32 2.02193 0.00131 0.00000 0.00795 0.00575 2.02769 A33 1.90540 0.00202 0.00000 0.04292 0.04345 1.94885 A34 1.31264 0.00265 0.00000 0.02458 0.02513 1.33777 A35 1.57484 0.00027 0.00000 -0.00540 -0.00523 1.56962 A36 1.43743 0.00027 0.00000 0.02046 0.02037 1.45780 A37 0.74510 -0.00011 0.00000 0.00529 0.00506 0.75016 A38 1.58139 -0.00137 0.00000 -0.04396 -0.04473 1.53666 A39 0.76528 0.00005 0.00000 -0.00823 -0.00810 0.75718 A40 0.84506 0.00015 0.00000 -0.00453 -0.00427 0.84079 A41 1.88713 0.00329 0.00000 0.01356 0.01279 1.89992 A42 1.39533 0.00088 0.00000 0.02561 0.02614 1.42146 A43 0.80916 0.00051 0.00000 -0.00181 -0.00151 0.80766 A44 1.13706 0.00334 0.00000 0.03147 0.03198 1.16903 A45 1.60323 0.00017 0.00000 -0.02851 -0.02776 1.57547 A46 2.15459 0.00110 0.00000 -0.00235 -0.00415 2.15044 A47 2.22427 0.00099 0.00000 0.00997 0.00895 2.23322 A48 1.36772 0.00072 0.00000 0.01313 0.01306 1.38078 A49 2.03984 0.00007 0.00000 -0.00604 -0.00617 2.03367 A50 2.11892 -0.00072 0.00000 -0.00050 -0.00043 2.11849 A51 2.09740 -0.00049 0.00000 0.00670 0.00682 2.10422 A52 1.07278 0.00078 0.00000 -0.01049 -0.01068 1.06210 A53 2.05039 -0.00042 0.00000 -0.00946 -0.00965 2.04075 A54 1.67001 0.00039 0.00000 0.00124 0.00057 1.67058 A55 1.02703 0.00007 0.00000 -0.01243 -0.01269 1.01434 A56 1.66848 -0.00045 0.00000 -0.01410 -0.01382 1.65467 A57 1.95575 -0.00045 0.00000 -0.01468 -0.01575 1.94000 A58 1.94772 -0.00030 0.00000 0.00598 0.00489 1.95261 A59 1.45762 0.00008 0.00000 0.03542 0.03556 1.49318 A60 2.08480 -0.00023 0.00000 -0.00092 -0.00095 2.08384 A61 2.12055 -0.00001 0.00000 0.00085 0.00014 2.12069 A62 2.06986 0.00008 0.00000 0.00040 0.00112 2.07098 A63 0.86568 0.00047 0.00000 0.00225 0.00193 0.86761 A64 0.82456 0.00115 0.00000 0.01221 0.01224 0.83680 A65 1.46154 -0.00115 0.00000 -0.00490 -0.00512 1.45642 A66 2.21752 0.00154 0.00000 0.02635 0.02593 2.24345 A67 1.65500 -0.00010 0.00000 0.02746 0.02681 1.68181 A68 0.73719 0.00040 0.00000 0.00881 0.00852 0.74571 A69 1.95513 0.00229 0.00000 0.04257 0.04234 1.99747 A70 1.52757 0.00088 0.00000 0.00055 0.00107 1.52864 A71 2.06044 0.00018 0.00000 0.03547 0.03464 2.09508 A72 1.36613 0.00221 0.00000 0.01846 0.01859 1.38472 A73 1.40830 0.00037 0.00000 0.02104 0.02134 1.42964 A74 2.10715 -0.00134 0.00000 -0.00488 -0.00630 2.10085 A75 2.12091 0.00089 0.00000 -0.00153 -0.00196 2.11894 A76 2.04446 0.00001 0.00000 -0.00608 -0.00783 2.03663 D1 2.93856 -0.00291 0.00000 0.01609 0.01626 2.95482 D2 -0.29926 -0.00458 0.00000 -0.00235 -0.00233 -0.30159 D3 -1.26956 -0.00329 0.00000 0.04546 0.04525 -1.22432 D4 -1.66166 -0.00319 0.00000 0.05280 0.05315 -1.60852 D5 0.03169 0.00205 0.00000 0.01780 0.01768 0.04938 D6 3.07706 0.00038 0.00000 -0.00063 -0.00090 3.07616 D7 2.10676 0.00167 0.00000 0.04717 0.04667 2.15343 D8 1.71466 0.00177 0.00000 0.05451 0.05457 1.76923 D9 -1.98503 0.00106 0.00000 0.06065 0.06047 -1.92456 D10 1.06034 -0.00062 0.00000 0.04221 0.04188 1.10223 D11 0.09004 0.00068 0.00000 0.09002 0.08946 0.17950 D12 -0.30206 0.00078 0.00000 0.09736 0.09736 -0.20471 D13 -2.18544 0.00050 0.00000 0.00007 0.00078 -2.18465 D14 0.85993 -0.00117 0.00000 -0.01836 -0.01780 0.84213 D15 -0.11037 0.00013 0.00000 0.02944 0.02977 -0.08060 D16 -0.50247 0.00022 0.00000 0.03678 0.03767 -0.46480 D17 -2.95695 0.00014 0.00000 -0.02797 -0.02827 -2.98522 D18 2.19738 -0.00097 0.00000 -0.07720 -0.07739 2.12000 D19 -1.87910 -0.00080 0.00000 -0.08062 -0.08044 -1.95954 D20 -0.86121 0.00024 0.00000 -0.00908 -0.00901 -0.87021 D21 -1.99006 -0.00087 0.00000 -0.05831 -0.05812 -2.04818 D22 0.21664 -0.00070 0.00000 -0.06173 -0.06117 0.15547 D23 -2.73351 0.00063 0.00000 0.05424 0.05400 -2.67952 D24 2.42082 -0.00048 0.00000 0.00501 0.00489 2.42570 D25 -1.65567 -0.00031 0.00000 0.00160 0.00183 -1.65384 D26 2.50573 0.00069 0.00000 0.06096 0.06099 2.56672 D27 1.37688 -0.00043 0.00000 0.01173 0.01188 1.38875 D28 -2.69961 -0.00026 0.00000 0.00832 0.00882 -2.69079 D29 -1.82124 -0.00127 0.00000 -0.05318 -0.05310 -1.87434 D30 0.09291 0.00343 0.00000 0.09052 0.08983 0.18273 D31 3.11328 0.00004 0.00000 -0.02008 -0.01976 3.09352 D32 -1.46212 0.00059 0.00000 0.03934 0.04009 -1.42202 D33 3.13974 0.00177 0.00000 0.07200 0.07105 -3.07239 D34 -0.12308 -0.00162 0.00000 -0.03860 -0.03854 -0.16161 D35 1.58472 -0.00107 0.00000 0.02082 0.02132 1.60603 D36 0.88088 0.00252 0.00000 0.10328 0.10275 0.98363 D37 -2.38193 -0.00086 0.00000 -0.00731 -0.00684 -2.38878 D38 -0.67414 -0.00031 0.00000 0.05211 0.05301 -0.62113 D39 1.16319 0.00325 0.00000 0.11857 0.11730 1.28049 D40 -2.09962 -0.00014 0.00000 0.00797 0.00771 -2.09191 D41 -0.39183 0.00041 0.00000 0.06739 0.06756 -0.32427 D42 2.38607 -0.00038 0.00000 0.01498 0.01491 2.40098 D43 1.32296 -0.00012 0.00000 0.02344 0.02351 1.34646 D44 2.15454 -0.00072 0.00000 -0.06695 -0.06711 2.08743 D45 -2.04734 -0.00061 0.00000 -0.04648 -0.04631 -2.09365 D46 -1.66875 -0.00076 0.00000 0.00240 0.00304 -1.66571 D47 -2.73186 -0.00049 0.00000 0.01086 0.01164 -2.72023 D48 -1.90028 -0.00109 0.00000 -0.07952 -0.07898 -1.97926 D49 0.18102 -0.00098 0.00000 -0.05906 -0.05818 0.12285 D50 -2.29054 0.00019 0.00000 0.06280 0.06228 -2.22827 D51 2.92953 0.00045 0.00000 0.07126 0.07087 3.00040 D52 -2.52207 -0.00015 0.00000 -0.01912 -0.01974 -2.54182 D53 -0.44077 -0.00004 0.00000 0.00134 0.00106 -0.43971 D54 -2.75956 0.00066 0.00000 0.06413 0.06390 -2.69566 D55 2.46051 0.00092 0.00000 0.07259 0.07249 2.53301 D56 -2.99109 0.00032 0.00000 -0.01780 -0.01812 -3.00921 D57 -0.90978 0.00043 0.00000 0.00266 0.00268 -0.90710 D58 -1.17968 0.00229 0.00000 0.04540 0.04516 -1.13453 D59 1.63278 0.00011 0.00000 -0.01303 -0.01263 1.62015 D60 2.63650 -0.00007 0.00000 -0.00684 -0.00681 2.62969 D61 0.22397 -0.00076 0.00000 -0.06398 -0.06338 0.16059 D62 2.40880 0.00004 0.00000 -0.05965 -0.05979 2.34901 D63 -2.45514 -0.00019 0.00000 -0.00125 -0.00083 -2.45597 D64 -1.45142 -0.00037 0.00000 0.00493 0.00499 -1.44643 D65 2.41924 -0.00106 0.00000 -0.05221 -0.05159 2.36765 D66 -1.67912 -0.00026 0.00000 -0.04788 -0.04799 -1.72711 D67 1.84866 0.00023 0.00000 0.04071 0.04112 1.88978 D68 2.85238 0.00005 0.00000 0.04689 0.04695 2.89933 D69 0.43985 -0.00064 0.00000 -0.01025 -0.00963 0.43022 D70 2.62468 0.00017 0.00000 -0.00592 -0.00604 2.61864 D71 2.29330 0.00009 0.00000 0.03997 0.04044 2.33374 D72 -2.98617 -0.00009 0.00000 0.04615 0.04627 -2.93990 D73 0.88449 -0.00077 0.00000 -0.01099 -0.01031 0.87418 D74 3.06932 0.00003 0.00000 -0.00666 -0.00672 3.06260 D75 -1.10795 -0.00134 0.00000 -0.06249 -0.06068 -1.16864 D76 2.14856 0.00195 0.00000 0.04271 0.04373 2.19229 D77 0.40369 -0.00006 0.00000 0.02194 0.02274 0.42643 D78 0.86233 0.00063 0.00000 0.00743 0.00751 0.86984 D79 -2.21044 0.00004 0.00000 0.03646 0.03584 -2.17461 D80 1.03894 0.00178 0.00000 0.03733 0.03802 1.07696 D81 1.48604 0.00138 0.00000 0.04075 0.04159 1.52763 D82 1.16162 0.00102 0.00000 -0.00910 -0.00891 1.15271 D83 -3.04189 0.00077 0.00000 0.00426 0.00500 -3.03689 D84 -0.27036 0.00088 0.00000 0.08945 0.08923 -0.18113 D85 -1.92528 0.00107 0.00000 0.04265 0.04268 -1.88260 D86 1.07905 -0.00029 0.00000 0.04554 0.04541 1.12446 D87 -0.46830 0.00021 0.00000 0.02986 0.03032 -0.43798 D88 -2.12321 0.00040 0.00000 -0.01694 -0.01624 -2.13945 D89 0.88112 -0.00095 0.00000 -0.01405 -0.01350 0.86761 D90 -1.65323 -0.00360 0.00000 0.05007 0.05001 -1.60322 D91 2.97504 -0.00341 0.00000 0.00327 0.00346 2.97850 D92 -0.30381 -0.00477 0.00000 0.00616 0.00619 -0.29762 D93 1.74382 0.00170 0.00000 0.05022 0.04982 1.79364 D94 0.08891 0.00189 0.00000 0.00342 0.00327 0.09217 D95 3.09324 0.00053 0.00000 0.00631 0.00600 3.09924 D96 -0.10981 0.00031 0.00000 0.03157 0.03122 -0.07859 D97 -0.60576 -0.00054 0.00000 0.03674 0.03749 -0.56827 D98 -0.69729 0.00005 0.00000 0.05405 0.05502 -0.64226 D99 0.92242 0.00225 0.00000 0.09721 0.09739 1.01981 D100 -2.38010 -0.00110 0.00000 0.00318 0.00366 -2.37644 D101 0.16418 0.00098 0.00000 0.04963 0.04860 0.21278 D102 -0.33177 0.00013 0.00000 0.05481 0.05487 -0.27690 D103 -0.42330 0.00072 0.00000 0.07212 0.07240 -0.35090 D104 1.19641 0.00292 0.00000 0.11527 0.11477 1.31118 D105 -2.10611 -0.00043 0.00000 0.02125 0.02103 -2.08507 D106 -0.92283 0.00148 0.00000 0.01811 0.01762 -0.90521 D107 -1.41878 0.00064 0.00000 0.02328 0.02389 -1.39489 D108 -1.51031 0.00122 0.00000 0.04060 0.04143 -1.46888 D109 0.10940 0.00343 0.00000 0.08375 0.08380 0.19319 D110 3.09006 0.00008 0.00000 -0.01027 -0.00994 3.08013 D111 2.08264 0.00011 0.00000 0.02087 0.02018 2.10282 D112 1.58669 -0.00073 0.00000 0.02605 0.02645 1.61313 D113 1.49516 -0.00015 0.00000 0.04336 0.04398 1.53914 D114 3.11487 0.00206 0.00000 0.08651 0.08635 -3.08197 D115 -0.18765 -0.00129 0.00000 -0.00751 -0.00739 -0.19504 Item Value Threshold Converged? Maximum Force 0.006291 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.113819 0.001800 NO RMS Displacement 0.024964 0.001200 NO Predicted change in Energy=-6.825898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275173 0.693297 -0.001437 2 1 0 0.129851 -0.276498 -0.178253 3 1 0 -1.345196 0.781490 -0.007522 4 6 0 0.518255 1.818900 -0.040191 5 1 0 0.053419 2.788660 -0.030295 6 6 0 1.903130 1.758564 0.042364 7 1 0 2.420025 0.828859 -0.025978 8 1 0 2.507141 2.643037 -0.033418 9 6 0 -0.000769 0.041886 2.078388 10 1 0 -0.657904 0.859462 2.273849 11 1 0 -0.449528 -0.932808 2.028261 12 6 0 1.365317 0.179183 2.182852 13 1 0 1.989386 -0.694904 2.128150 14 6 0 1.970123 1.429630 2.199038 15 1 0 1.380583 2.312921 2.307571 16 1 0 3.029601 1.537000 2.336522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065744 0.000000 3 H 1.073668 1.823253 0.000000 4 C 1.377684 2.135559 2.133011 0.000000 5 H 2.121168 3.069679 2.446502 1.075456 0.000000 6 C 2.425225 2.708259 3.392460 1.388645 2.118445 7 H 2.698716 2.547528 3.765564 2.144088 3.072729 8 H 3.397614 3.767780 4.278612 2.152885 2.458041 9 C 2.196657 2.282730 2.589501 2.813457 3.463271 10 H 2.313228 2.814919 2.383926 2.767428 3.088182 11 H 2.606586 2.373842 2.808104 3.575891 4.282514 12 C 2.779683 2.703486 3.536579 2.889309 3.664487 13 H 3.404477 2.992060 4.226141 3.631134 4.532336 14 C 3.228874 3.456730 4.034889 2.696961 3.238926 15 H 3.270509 3.801150 3.890348 2.549442 2.730075 16 H 4.135144 4.245163 5.020376 3.469162 4.003265 6 7 8 9 10 6 C 0.000000 7 H 1.065927 0.000000 8 H 1.073715 1.816283 0.000000 9 C 3.273715 3.302715 4.185131 0.000000 10 H 3.513803 3.842368 4.303735 1.066988 0.000000 11 H 4.089287 3.944325 5.077310 1.074209 1.820979 12 C 2.713923 2.532473 3.505167 1.376936 2.136465 13 H 3.221405 2.673494 4.010274 2.122746 3.073342 14 C 2.182643 2.348197 2.597037 2.413464 2.690208 15 H 2.389881 2.954374 2.618843 2.668007 2.503820 16 H 2.565383 2.540561 2.667001 3.388973 3.749757 11 12 13 14 15 11 H 0.000000 12 C 2.134030 0.000000 13 H 2.452525 1.075399 0.000000 14 C 3.385999 1.389126 2.125804 0.000000 15 H 3.736587 2.137435 3.074060 1.067492 0.000000 16 H 4.277770 2.153398 2.471207 1.073742 1.822677 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 -0.942692 -1.317317 -0.186924 2 1 0 -0.585275 -1.427153 -1.184921 3 1 0 -1.119086 -2.219340 0.368056 4 6 0 -1.417578 -0.109370 0.274987 5 1 0 -1.927517 -0.073652 1.221185 6 6 0 -1.149924 1.092286 -0.367446 7 1 0 -0.703695 1.113177 -1.335250 8 1 0 -1.564889 2.018519 -0.017075 9 6 0 1.211836 -1.106229 0.185573 10 1 0 0.912847 -1.285452 1.194011 11 1 0 1.578931 -1.953302 -0.363639 12 6 0 1.402044 0.172091 -0.289478 13 1 0 1.846546 0.314480 -1.258305 14 6 0 0.892703 1.278218 0.378898 15 1 0 0.494842 1.177347 1.364328 16 1 0 1.088957 2.277297 0.037947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765439 3.7713884 2.3775889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3215348677 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) = -231.601340242 A.U. after 12 cycles Convg = 0.7407D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006242080 0.000876153 0.013349623 2 1 -0.000862762 -0.000018276 -0.015407922 3 1 0.000429086 -0.001159748 -0.003535994 4 6 0.002424607 -0.005879907 -0.023508092 5 1 -0.000657999 -0.000463135 0.002290211 6 6 -0.004991854 -0.002169133 0.029386889 7 1 0.001075125 -0.001222022 -0.016584034 8 1 -0.001036401 -0.000014802 -0.001894176 9 6 0.004538898 0.005587517 -0.012340489 10 1 -0.000209966 -0.001185035 0.013865349 11 1 -0.000617553 0.001025503 0.001576948 12 6 -0.005091389 0.006763355 0.023495028 13 1 -0.000476916 0.000095319 -0.000998414 14 6 -0.000066351 -0.002260641 -0.026751605 15 1 0.000178296 0.000398446 0.014345800 16 1 -0.000876902 -0.000373593 0.002710879 ------------------------------------------------------------------- Cartesian Forces: Max 0.029386889 RMS 0.009361166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004105451 RMS 0.001378958 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01157 0.00643 0.01728 0.02501 0.02814 Eigenvalues --- 0.02948 0.03100 0.03228 0.03537 0.03771 Eigenvalues --- 0.04051 0.04296 0.04472 0.04578 0.05002 Eigenvalues --- 0.05304 0.05482 0.05918 0.06055 0.06353 Eigenvalues --- 0.06811 0.07595 0.08188 0.09396 0.10000 Eigenvalues --- 0.10370 0.10835 0.13299 0.18979 0.20833 Eigenvalues --- 0.25905 0.27483 0.27974 0.28766 0.28999 Eigenvalues --- 0.29850 0.30949 0.31356 0.36291 0.37230 Eigenvalues --- 0.37232 0.37938 Eigenvectors required to have negative eigenvalues: R9 R14 D90 R19 D4 1 0.22999 0.22957 -0.20379 0.19717 -0.18698 D3 R20 D92 R4 D12 1 -0.18518 0.18095 -0.17953 -0.16692 -0.15378 RFO step: Lambda0=6.872530170D-05 Lambda=-1.38159803D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.01575213 RMS(Int)= 0.00066746 Iteration 2 RMS(Cart)= 0.00037581 RMS(Int)= 0.00045639 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00045639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01396 -0.00043 0.00000 0.00159 0.00215 2.01611 R2 2.02894 -0.00046 0.00000 0.00015 0.00030 2.02924 R3 2.60345 -0.00336 0.00000 -0.00228 -0.00238 2.60107 R4 4.15108 -0.00035 0.00000 -0.01813 -0.01802 4.13306 R5 4.37137 0.00401 0.00000 0.07815 0.07809 4.44946 R6 4.92573 -0.00003 0.00000 -0.01241 -0.01239 4.91335 R7 5.25284 -0.00126 0.00000 -0.00144 -0.00163 5.25121 R8 4.31373 0.00396 0.00000 0.08179 0.08171 4.39544 R9 5.10885 0.00304 0.00000 0.07458 0.07464 5.18348 R10 4.89345 0.00070 0.00000 0.00232 0.00241 4.89586 R11 2.03232 -0.00011 0.00000 0.00040 0.00040 2.03272 R12 2.62416 -0.00348 0.00000 -0.00549 -0.00539 2.61877 R13 5.31666 -0.00269 0.00000 -0.02384 -0.02417 5.29249 R14 5.22968 0.00180 0.00000 0.04905 0.04908 5.27876 R15 5.09652 -0.00173 0.00000 0.00248 0.00178 5.09830 R16 4.81775 0.00318 0.00000 0.13245 0.13259 4.95034 R17 2.01431 0.00007 0.00000 0.00212 0.00281 2.01712 R18 2.02903 0.00042 0.00000 0.00025 0.00064 2.02967 R19 4.12460 -0.00283 0.00000 -0.07138 -0.07163 4.05297 R20 4.51622 0.00137 0.00000 0.03941 0.03929 4.55551 R21 4.84787 -0.00055 0.00000 -0.03512 -0.03514 4.81273 R22 4.78568 0.00142 0.00000 0.08596 0.08602 4.87170 R23 4.43745 0.00147 0.00000 0.03329 0.03379 4.47124 R24 4.90769 -0.00151 0.00000 -0.04628 -0.04669 4.86099 R25 2.01631 -0.00069 0.00000 0.00111 0.00171 2.01803 R26 2.02996 -0.00039 0.00000 0.00009 0.00029 2.03025 R27 2.60203 -0.00295 0.00000 -0.00182 -0.00171 2.60032 R28 2.03221 -0.00030 0.00000 0.00022 0.00022 2.03243 R29 2.62507 -0.00365 0.00000 -0.00602 -0.00665 2.61842 R30 2.01727 -0.00007 0.00000 0.00186 0.00289 2.02016 R31 2.02908 -0.00009 0.00000 0.00040 0.00038 2.02946 A1 2.04043 -0.00050 0.00000 -0.00972 -0.01063 2.02979 A2 2.11757 0.00002 0.00000 -0.00105 -0.00189 2.11568 A3 1.86652 0.00177 0.00000 0.04639 0.04625 1.91277 A4 1.14497 0.00221 0.00000 0.05182 0.05204 1.19702 A5 2.10213 -0.00019 0.00000 -0.00254 -0.00264 2.09950 A6 1.40482 0.00101 0.00000 0.01946 0.01957 1.42439 A7 1.55979 0.00063 0.00000 0.00260 0.00267 1.56246 A8 2.22410 0.00025 0.00000 0.01241 0.01232 2.23642 A9 2.17745 -0.00019 0.00000 -0.00044 -0.00067 2.17678 A10 1.40334 0.00037 0.00000 0.00449 0.00437 1.40771 A11 0.74930 -0.00058 0.00000 -0.00484 -0.00508 0.74422 A12 0.84733 -0.00078 0.00000 -0.00435 -0.00458 0.84275 A13 0.81235 -0.00056 0.00000 -0.00016 -0.00011 0.81223 A14 2.08007 -0.00009 0.00000 -0.00578 -0.00577 2.07431 A15 2.13789 -0.00050 0.00000 -0.00183 -0.00254 2.13534 A16 1.74036 -0.00039 0.00000 -0.00315 -0.00334 1.73702 A17 1.90415 -0.00063 0.00000 -0.00621 -0.00661 1.89754 A18 2.05973 0.00045 0.00000 0.00400 0.00407 2.06380 A19 2.07473 -0.00062 0.00000 -0.01978 -0.01984 2.05489 A20 1.69232 -0.00058 0.00000 -0.02077 -0.02054 1.67178 A21 1.93392 -0.00019 0.00000 0.00332 0.00329 1.93720 A22 1.53378 -0.00022 0.00000 0.00495 0.00547 1.53924 A23 1.68280 -0.00122 0.00000 -0.01092 -0.01154 1.67125 A24 1.93807 -0.00162 0.00000 -0.02375 -0.02447 1.91361 A25 0.90579 -0.00087 0.00000 0.00164 0.00150 0.90729 A26 1.03717 -0.00114 0.00000 -0.00906 -0.00945 1.02772 A27 1.02920 -0.00112 0.00000 -0.00234 -0.00252 1.02669 A28 0.97751 -0.00157 0.00000 -0.01361 -0.01368 0.96383 A29 2.11495 0.00063 0.00000 -0.01481 -0.01751 2.09744 A30 2.11885 -0.00072 0.00000 -0.00461 -0.00563 2.11322 A31 2.08843 0.00126 0.00000 0.03585 0.03580 2.12423 A32 2.02769 -0.00077 0.00000 -0.00180 -0.00335 2.02434 A33 1.94885 0.00204 0.00000 0.04938 0.04961 1.99846 A34 1.33777 0.00166 0.00000 0.04088 0.04156 1.37933 A35 1.56962 0.00029 0.00000 0.00197 0.00207 1.57168 A36 1.45780 0.00061 0.00000 0.01549 0.01541 1.47321 A37 0.75016 -0.00019 0.00000 -0.00091 -0.00135 0.74881 A38 1.53666 -0.00269 0.00000 -0.05575 -0.05615 1.48051 A39 0.75718 -0.00060 0.00000 -0.00664 -0.00686 0.75032 A40 0.84079 -0.00059 0.00000 -0.00072 -0.00108 0.83972 A41 1.89992 0.00194 0.00000 0.04537 0.04520 1.94512 A42 1.42146 0.00052 0.00000 0.01029 0.01049 1.43195 A43 0.80766 -0.00054 0.00000 0.00127 0.00127 0.80893 A44 1.16903 0.00238 0.00000 0.05245 0.05256 1.22160 A45 1.57547 0.00026 0.00000 -0.00465 -0.00461 1.57086 A46 2.15044 0.00025 0.00000 0.00858 0.00834 2.15878 A47 2.23322 -0.00007 0.00000 0.00699 0.00682 2.24004 A48 1.38078 0.00079 0.00000 0.01233 0.01226 1.39304 A49 2.03367 -0.00064 0.00000 -0.00988 -0.01064 2.02303 A50 2.11849 0.00007 0.00000 -0.00125 -0.00234 2.11616 A51 2.10422 -0.00021 0.00000 -0.00346 -0.00354 2.10068 A52 1.06210 -0.00110 0.00000 -0.01369 -0.01407 1.04803 A53 2.04075 -0.00062 0.00000 -0.01579 -0.01590 2.02485 A54 1.67058 -0.00057 0.00000 -0.00062 -0.00089 1.66969 A55 1.01434 -0.00165 0.00000 -0.02092 -0.02104 0.99330 A56 1.65467 -0.00058 0.00000 -0.01640 -0.01612 1.63855 A57 1.94000 -0.00102 0.00000 -0.01483 -0.01531 1.92468 A58 1.95261 -0.00103 0.00000 -0.01929 -0.01964 1.93296 A59 1.49318 -0.00026 0.00000 0.01038 0.01063 1.50382 A60 2.08384 -0.00018 0.00000 -0.00740 -0.00747 2.07638 A61 2.12069 -0.00021 0.00000 0.00324 0.00279 2.12348 A62 2.07098 0.00024 0.00000 0.00078 0.00090 2.07189 A63 0.86761 -0.00044 0.00000 -0.00716 -0.00767 0.85994 A64 0.83680 -0.00050 0.00000 0.00131 0.00120 0.83800 A65 1.45642 0.00067 0.00000 0.00376 0.00391 1.46033 A66 2.24345 0.00057 0.00000 0.01669 0.01646 2.25991 A67 1.68181 0.00043 0.00000 0.01914 0.01881 1.70061 A68 0.74571 -0.00001 0.00000 0.00331 0.00296 0.74867 A69 1.99747 0.00211 0.00000 0.05520 0.05510 2.05257 A70 1.52864 0.00080 0.00000 0.01010 0.01050 1.53914 A71 2.09508 0.00063 0.00000 0.02419 0.02390 2.11899 A72 1.38472 0.00171 0.00000 0.04155 0.04191 1.42663 A73 1.42964 0.00113 0.00000 0.02058 0.02077 1.45042 A74 2.10085 0.00006 0.00000 -0.00784 -0.01009 2.09075 A75 2.11894 -0.00046 0.00000 -0.00492 -0.00550 2.11344 A76 2.03663 -0.00052 0.00000 -0.00988 -0.01186 2.02477 D1 2.95482 -0.00208 0.00000 -0.03576 -0.03574 2.91907 D2 -0.30159 -0.00356 0.00000 -0.07305 -0.07314 -0.37473 D3 -1.22432 -0.00265 0.00000 -0.03698 -0.03711 -1.26143 D4 -1.60852 -0.00278 0.00000 -0.03603 -0.03559 -1.64411 D5 0.04938 0.00135 0.00000 0.03262 0.03243 0.08181 D6 3.07616 -0.00013 0.00000 -0.00467 -0.00496 3.07120 D7 2.15343 0.00077 0.00000 0.03140 0.03106 2.18449 D8 1.76923 0.00065 0.00000 0.03234 0.03258 1.80181 D9 -1.92456 0.00075 0.00000 0.03159 0.03161 -1.89295 D10 1.10223 -0.00073 0.00000 -0.00570 -0.00579 1.09644 D11 0.17950 0.00018 0.00000 0.03037 0.03024 0.20974 D12 -0.20471 0.00005 0.00000 0.03132 0.03176 -0.17294 D13 -2.18465 0.00087 0.00000 0.01577 0.01580 -2.16886 D14 0.84213 -0.00061 0.00000 -0.02152 -0.02160 0.82053 D15 -0.08060 0.00030 0.00000 0.01455 0.01443 -0.06617 D16 -0.46480 0.00017 0.00000 0.01549 0.01595 -0.44885 D17 -2.98522 -0.00083 0.00000 -0.00744 -0.00695 -2.99217 D18 2.12000 -0.00011 0.00000 -0.02398 -0.02378 2.09621 D19 -1.95954 -0.00052 0.00000 -0.03130 -0.03102 -1.99057 D20 -0.87021 -0.00071 0.00000 -0.00385 -0.00345 -0.87366 D21 -2.04818 0.00000 0.00000 -0.02040 -0.02028 -2.06846 D22 0.15547 -0.00041 0.00000 -0.02772 -0.02752 0.12795 D23 -2.67952 -0.00078 0.00000 0.00993 0.01012 -2.66940 D24 2.42570 -0.00006 0.00000 -0.00662 -0.00672 2.41898 D25 -1.65384 -0.00047 0.00000 -0.01394 -0.01396 -1.66780 D26 2.56672 -0.00064 0.00000 0.01438 0.01483 2.58154 D27 1.38875 0.00007 0.00000 -0.00217 -0.00201 1.38674 D28 -2.69079 -0.00034 0.00000 -0.00949 -0.00925 -2.70004 D29 -1.87434 -0.00011 0.00000 -0.01539 -0.01559 -1.88993 D30 0.18273 0.00398 0.00000 0.10460 0.10434 0.28708 D31 3.09352 -0.00062 0.00000 -0.00689 -0.00648 3.08703 D32 -1.42202 0.00064 0.00000 0.03741 0.03766 -1.38436 D33 -3.07239 0.00248 0.00000 0.06712 0.06655 -3.00584 D34 -0.16161 -0.00212 0.00000 -0.04438 -0.04428 -0.20589 D35 1.60603 -0.00085 0.00000 -0.00008 -0.00013 1.60590 D36 0.98363 0.00393 0.00000 0.09811 0.09785 1.08148 D37 -2.38878 -0.00067 0.00000 -0.01338 -0.01298 -2.40176 D38 -0.62113 0.00060 0.00000 0.03092 0.03117 -0.58996 D39 1.28049 0.00411 0.00000 0.10833 0.10743 1.38792 D40 -2.09191 -0.00049 0.00000 -0.00317 -0.00339 -2.09531 D41 -0.32427 0.00077 0.00000 0.04113 0.04075 -0.28351 D42 2.40098 0.00023 0.00000 -0.00136 -0.00139 2.39959 D43 1.34646 0.00049 0.00000 0.00858 0.00865 1.35511 D44 2.08743 0.00012 0.00000 -0.01657 -0.01647 2.07095 D45 -2.09365 0.00047 0.00000 -0.00962 -0.00951 -2.10316 D46 -1.66571 -0.00049 0.00000 -0.01574 -0.01550 -1.68121 D47 -2.72023 -0.00023 0.00000 -0.00581 -0.00547 -2.72569 D48 -1.97926 -0.00059 0.00000 -0.03096 -0.03059 -2.00985 D49 0.12285 -0.00025 0.00000 -0.02400 -0.02363 0.09922 D50 -2.22827 0.00001 0.00000 0.01862 0.01836 -2.20990 D51 3.00040 0.00027 0.00000 0.02856 0.02840 3.02880 D52 -2.54182 -0.00010 0.00000 0.00341 0.00328 -2.53854 D53 -0.43971 0.00025 0.00000 0.01036 0.01024 -0.42947 D54 -2.69566 -0.00051 0.00000 0.01518 0.01564 -2.68003 D55 2.53301 -0.00025 0.00000 0.02512 0.02567 2.55868 D56 -3.00921 -0.00061 0.00000 -0.00003 0.00055 -3.00866 D57 -0.90710 -0.00027 0.00000 0.00692 0.00751 -0.89959 D58 -1.13453 0.00068 0.00000 0.03059 0.03029 -1.10423 D59 1.62015 -0.00006 0.00000 0.00114 0.00149 1.62164 D60 2.62969 0.00038 0.00000 0.00906 0.00921 2.63890 D61 0.16059 -0.00041 0.00000 -0.02879 -0.02855 0.13204 D62 2.34901 -0.00020 0.00000 -0.02497 -0.02524 2.32377 D63 -2.45597 -0.00049 0.00000 -0.00591 -0.00569 -2.46166 D64 -1.44643 -0.00005 0.00000 0.00201 0.00203 -1.44439 D65 2.36765 -0.00084 0.00000 -0.03585 -0.03573 2.33192 D66 -1.72711 -0.00063 0.00000 -0.03202 -0.03241 -1.75953 D67 1.88978 0.00026 0.00000 0.02145 0.02172 1.91150 D68 2.89933 0.00070 0.00000 0.02937 0.02944 2.92876 D69 0.43022 -0.00009 0.00000 -0.00849 -0.00832 0.42190 D70 2.61864 0.00012 0.00000 -0.00466 -0.00501 2.61363 D71 2.33374 0.00060 0.00000 0.02300 0.02316 2.35689 D72 -2.93990 0.00103 0.00000 0.03092 0.03087 -2.90903 D73 0.87418 0.00024 0.00000 -0.00693 -0.00689 0.86729 D74 3.06260 0.00045 0.00000 -0.00311 -0.00357 3.05903 D75 -1.16864 -0.00336 0.00000 -0.07269 -0.07129 -1.23993 D76 2.19229 0.00101 0.00000 0.03350 0.03428 2.22657 D77 0.42643 -0.00014 0.00000 0.00338 0.00419 0.43062 D78 0.86984 -0.00094 0.00000 -0.00854 -0.00772 0.86212 D79 -2.17461 -0.00026 0.00000 0.01527 0.01486 -2.15975 D80 1.07696 0.00026 0.00000 0.03452 0.03471 1.11168 D81 1.52763 0.00045 0.00000 0.03649 0.03662 1.56425 D82 1.15271 0.00066 0.00000 0.02033 0.02026 1.17298 D83 -3.03689 0.00021 0.00000 0.01390 0.01378 -3.02312 D84 -0.18113 -0.00021 0.00000 0.02541 0.02569 -0.15544 D85 -1.88260 0.00083 0.00000 0.02802 0.02808 -1.85452 D86 1.12446 -0.00042 0.00000 -0.00152 -0.00147 1.12299 D87 -0.43798 -0.00014 0.00000 0.00808 0.00832 -0.42967 D88 -2.13945 0.00091 0.00000 0.01069 0.01070 -2.12875 D89 0.86761 -0.00034 0.00000 -0.01885 -0.01885 0.84877 D90 -1.60322 -0.00348 0.00000 -0.04667 -0.04645 -1.64967 D91 2.97850 -0.00244 0.00000 -0.04405 -0.04406 2.93444 D92 -0.29762 -0.00369 0.00000 -0.07359 -0.07361 -0.37123 D93 1.79364 0.00021 0.00000 0.02297 0.02297 1.81661 D94 0.09217 0.00125 0.00000 0.02559 0.02536 0.11753 D95 3.09924 0.00000 0.00000 -0.00395 -0.00419 3.09504 D96 -0.07859 0.00028 0.00000 0.01401 0.01391 -0.06467 D97 -0.56827 0.00091 0.00000 0.02470 0.02491 -0.54336 D98 -0.64226 0.00096 0.00000 0.03447 0.03492 -0.60734 D99 1.01981 0.00366 0.00000 0.09991 0.09989 1.11970 D100 -2.37644 -0.00071 0.00000 -0.00737 -0.00704 -2.38348 D101 0.21278 0.00053 0.00000 0.02529 0.02456 0.23733 D102 -0.27690 0.00115 0.00000 0.03597 0.03555 -0.24135 D103 -0.35090 0.00121 0.00000 0.04575 0.04557 -0.30533 D104 1.31118 0.00391 0.00000 0.11118 0.11053 1.42171 D105 -2.08507 -0.00047 0.00000 0.00390 0.00360 -2.08148 D106 -0.90521 0.00049 0.00000 0.02421 0.02404 -0.88116 D107 -1.39489 0.00111 0.00000 0.03490 0.03504 -1.35985 D108 -1.46888 0.00117 0.00000 0.04467 0.04506 -1.42383 D109 0.19319 0.00387 0.00000 0.11011 0.11002 0.30321 D110 3.08013 -0.00051 0.00000 0.00283 0.00309 3.08321 D111 2.10282 -0.00079 0.00000 -0.00573 -0.00606 2.09676 D112 1.61313 -0.00016 0.00000 0.00496 0.00494 1.61807 D113 1.53914 -0.00011 0.00000 0.01473 0.01495 1.55409 D114 -3.08197 0.00259 0.00000 0.08017 0.07992 -3.00205 D115 -0.19504 -0.00178 0.00000 -0.02711 -0.02701 -0.22205 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.103425 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-7.506199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265072 0.678038 -0.007067 2 1 0 0.143429 -0.284343 -0.219633 3 1 0 -1.335575 0.757416 -0.035850 4 6 0 0.516483 1.810225 -0.050305 5 1 0 0.036764 2.772894 -0.036129 6 6 0 1.896570 1.763389 0.066295 7 1 0 2.415307 0.840186 -0.067781 8 1 0 2.490810 2.653917 -0.019932 9 6 0 -0.004461 0.062870 2.075514 10 1 0 -0.657154 0.876008 2.306154 11 1 0 -0.459660 -0.909738 2.042633 12 6 0 1.360846 0.188174 2.192539 13 1 0 1.971423 -0.695684 2.140319 14 6 0 1.981089 1.427173 2.182828 15 1 0 1.406155 2.310378 2.362301 16 1 0 3.041309 1.517775 2.328013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066880 0.000000 3 H 1.073828 1.818376 0.000000 4 C 1.376425 2.134257 2.130431 0.000000 5 H 2.116689 3.064596 2.438333 1.075669 0.000000 6 C 2.419931 2.710805 3.386617 1.385795 2.118600 7 H 2.685965 2.539499 3.751931 2.132326 3.064935 8 H 3.391039 3.766092 4.270619 2.147255 2.456981 9 C 2.187120 2.325968 2.590776 2.800668 3.435836 10 H 2.354551 2.892567 2.441168 2.793400 3.092893 11 H 2.600032 2.423361 2.804767 3.568114 4.257871 12 C 2.778820 2.742982 3.544071 2.893846 3.660728 13 H 3.391207 3.013327 4.217042 3.632528 4.528892 14 C 3.225226 3.475355 4.046154 2.697903 3.242704 15 H 3.327377 3.872136 3.959786 2.619606 2.800289 16 H 4.133995 4.258620 5.032208 3.480901 4.023901 6 7 8 9 10 6 C 0.000000 7 H 1.067412 0.000000 8 H 1.074056 1.815932 0.000000 9 C 3.246944 3.324637 4.163027 0.000000 10 H 3.510829 3.882894 4.298990 1.067893 0.000000 11 H 4.074719 3.972595 5.065479 1.074362 1.815857 12 C 2.699855 2.577995 3.500248 1.376030 2.135029 13 H 3.217797 2.726103 4.019487 2.117479 3.067105 14 C 2.144737 2.366081 2.572327 2.411482 2.698021 15 H 2.410674 3.014159 2.639987 2.668966 2.513526 16 H 2.546787 2.567263 2.665842 3.384852 3.753795 11 12 13 14 15 11 H 0.000000 12 C 2.131226 0.000000 13 H 2.442443 1.075516 0.000000 14 C 3.382020 1.385609 2.123304 0.000000 15 H 3.735318 2.129466 3.066792 1.069024 0.000000 16 H 4.269783 2.147126 2.465621 1.073944 1.817451 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 -1.005798 -1.268223 -0.194539 2 1 0 -0.696546 -1.395316 -1.207675 3 1 0 -1.239409 -2.165186 0.347668 4 6 0 -1.423935 -0.043989 0.275522 5 1 0 -1.919350 0.004198 1.229098 6 6 0 -1.077645 1.145986 -0.344535 7 1 0 -0.699064 1.140597 -1.342541 8 1 0 -1.455781 2.086582 0.010271 9 6 0 1.143544 -1.159956 0.195465 10 1 0 0.877510 -1.316194 1.217821 11 1 0 1.476036 -2.029237 -0.341240 12 6 0 1.410851 0.100326 -0.287957 13 1 0 1.858678 0.200981 -1.260610 14 6 0 0.948411 1.238456 0.352920 15 1 0 0.618584 1.179441 1.368077 16 1 0 1.206765 2.218533 -0.002127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877614 3.7928479 2.3845251 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5820080512 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) = -231.608842583 A.U. after 12 cycles Convg = 0.4204D-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 0.005193923 0.000472847 0.009593924 2 1 -0.000190487 -0.000063184 -0.011159868 3 1 0.000267807 -0.000862576 -0.002427743 4 6 -0.003768317 -0.003816118 -0.018083741 5 1 -0.000242132 -0.000313368 0.002705164 6 6 0.000828141 -0.003817295 0.025478428 7 1 0.001760004 -0.000155357 -0.012505082 8 1 -0.000752854 -0.000162546 -0.001039799 9 6 0.003400519 0.004285291 -0.007999932 10 1 0.000034836 -0.000292698 0.009697367 11 1 -0.000377315 0.000729446 0.000906205 12 6 -0.006924900 -0.000573466 0.018404174 13 1 -0.000050660 0.000280164 -0.001929371 14 6 0.000650954 0.004406795 -0.023167884 15 1 0.000668242 0.000448111 0.009770547 16 1 -0.000497758 -0.000566046 0.001757612 ------------------------------------------------------------------- Cartesian Forces: Max 0.025478428 RMS 0.007466714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003350092 RMS 0.001029666 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01211 0.00746 0.01708 0.02436 0.02791 Eigenvalues --- 0.02949 0.03131 0.03258 0.03573 0.03777 Eigenvalues --- 0.04066 0.04389 0.04480 0.04615 0.05024 Eigenvalues --- 0.05318 0.05544 0.05880 0.06021 0.06343 Eigenvalues --- 0.06850 0.07621 0.08012 0.09448 0.09946 Eigenvalues --- 0.10411 0.10925 0.13275 0.19110 0.20775 Eigenvalues --- 0.25515 0.27284 0.27717 0.28717 0.28909 Eigenvalues --- 0.29744 0.30731 0.31164 0.36292 0.37230 Eigenvalues --- 0.37232 0.37985 Eigenvectors required to have negative eigenvalues: R14 R9 R19 D90 D4 1 -0.21832 -0.21447 -0.21158 0.19261 0.17690 R20 D3 D92 R4 D12 1 -0.17528 0.17462 0.16307 0.16013 0.15489 RFO step: Lambda0=2.339735744D-04 Lambda=-1.01609391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.01260352 RMS(Int)= 0.00051766 Iteration 2 RMS(Cart)= 0.00027161 RMS(Int)= 0.00039829 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00039829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01611 0.00006 0.00000 0.00302 0.00384 2.01996 R2 2.02924 -0.00027 0.00000 0.00071 0.00093 2.03017 R3 2.60107 -0.00275 0.00000 0.00192 0.00171 2.60278 R4 4.13306 -0.00017 0.00000 -0.04615 -0.04614 4.08691 R5 4.44946 0.00295 0.00000 0.06691 0.06674 4.51620 R6 4.91335 0.00000 0.00000 -0.03750 -0.03755 4.87580 R7 5.25121 -0.00101 0.00000 -0.00559 -0.00581 5.24540 R8 4.39544 0.00306 0.00000 0.06922 0.06906 4.46451 R9 5.18348 0.00185 0.00000 0.10297 0.10303 5.28651 R10 4.89586 0.00050 0.00000 -0.02131 -0.02135 4.87451 R11 2.03272 -0.00014 0.00000 0.00073 0.00073 2.03345 R12 2.61877 0.00094 0.00000 0.01598 0.01581 2.63459 R13 5.29249 -0.00179 0.00000 -0.02372 -0.02407 5.26842 R14 5.27876 0.00103 0.00000 0.08246 0.08255 5.36131 R15 5.09830 -0.00087 0.00000 0.00679 0.00658 5.10488 R16 4.95034 0.00249 0.00000 0.11718 0.11753 5.06787 R17 2.01712 0.00039 0.00000 0.00273 0.00336 2.02048 R18 2.02967 0.00067 0.00000 0.00067 0.00094 2.03061 R19 4.05297 -0.00335 0.00000 -0.05112 -0.05138 4.00158 R20 4.55551 0.00053 0.00000 0.05108 0.05084 4.60635 R21 4.81273 -0.00149 0.00000 -0.02980 -0.02992 4.78281 R22 4.87170 0.00206 0.00000 0.08601 0.08626 4.95796 R23 4.47124 0.00095 0.00000 0.04545 0.04559 4.51684 R24 4.86099 -0.00212 0.00000 -0.03683 -0.03710 4.82390 R25 2.01803 -0.00009 0.00000 0.00236 0.00326 2.02129 R26 2.03025 -0.00028 0.00000 0.00028 0.00050 2.03075 R27 2.60032 -0.00252 0.00000 0.00226 0.00225 2.60257 R28 2.03243 -0.00017 0.00000 0.00095 0.00095 2.03338 R29 2.61842 0.00093 0.00000 0.01618 0.01563 2.63405 R30 2.02016 0.00018 0.00000 0.00307 0.00387 2.02404 R31 2.02946 0.00046 0.00000 0.00132 0.00133 2.03079 A1 2.02979 -0.00024 0.00000 -0.00890 -0.01027 2.01952 A2 2.11568 -0.00005 0.00000 -0.00306 -0.00466 2.11102 A3 1.91277 0.00142 0.00000 0.05159 0.05136 1.96413 A4 1.19702 0.00166 0.00000 0.04803 0.04835 1.24537 A5 2.09950 -0.00035 0.00000 -0.01049 -0.01083 2.08867 A6 1.42439 0.00071 0.00000 0.01123 0.01146 1.43584 A7 1.56246 0.00044 0.00000 0.01450 0.01452 1.57698 A8 2.23642 0.00006 0.00000 0.01095 0.01083 2.24725 A9 2.17678 0.00001 0.00000 0.01020 0.01016 2.18695 A10 1.40771 0.00059 0.00000 0.00749 0.00754 1.41525 A11 0.74422 -0.00027 0.00000 -0.00052 -0.00088 0.74334 A12 0.84275 -0.00060 0.00000 -0.00318 -0.00356 0.83919 A13 0.81223 -0.00054 0.00000 0.00043 0.00039 0.81262 A14 2.07431 0.00007 0.00000 -0.00457 -0.00469 2.06962 A15 2.13534 -0.00044 0.00000 -0.00003 -0.00069 2.13466 A16 1.73702 0.00015 0.00000 -0.00442 -0.00456 1.73246 A17 1.89754 0.00002 0.00000 -0.01140 -0.01171 1.88583 A18 2.06380 0.00019 0.00000 -0.00118 -0.00128 2.06252 A19 2.05489 -0.00046 0.00000 -0.01508 -0.01523 2.03966 A20 1.67178 -0.00049 0.00000 -0.01406 -0.01381 1.65797 A21 1.93720 -0.00046 0.00000 -0.00839 -0.00843 1.92877 A22 1.53924 -0.00045 0.00000 -0.00524 -0.00488 1.53436 A23 1.67125 -0.00101 0.00000 -0.00861 -0.00886 1.66239 A24 1.91361 -0.00139 0.00000 -0.02014 -0.02052 1.89309 A25 0.90729 -0.00014 0.00000 0.00616 0.00594 0.91323 A26 1.02772 -0.00032 0.00000 -0.00201 -0.00243 1.02529 A27 1.02669 -0.00048 0.00000 -0.00147 -0.00172 1.02496 A28 0.96383 -0.00075 0.00000 -0.00827 -0.00837 0.95546 A29 2.09744 -0.00001 0.00000 -0.01464 -0.01629 2.08115 A30 2.11322 -0.00089 0.00000 -0.00711 -0.00772 2.10550 A31 2.12423 0.00089 0.00000 0.02334 0.02336 2.14760 A32 2.02434 -0.00008 0.00000 -0.00277 -0.00371 2.02062 A33 1.99846 0.00205 0.00000 0.04434 0.04445 2.04291 A34 1.37933 0.00164 0.00000 0.04015 0.04060 1.41993 A35 1.57168 0.00003 0.00000 0.00005 0.00019 1.57187 A36 1.47321 0.00046 0.00000 0.00941 0.00944 1.48265 A37 0.74881 0.00016 0.00000 -0.00233 -0.00266 0.74615 A38 1.48051 -0.00199 0.00000 -0.04699 -0.04721 1.43330 A39 0.75032 -0.00033 0.00000 -0.00288 -0.00324 0.74708 A40 0.83972 -0.00049 0.00000 -0.00002 -0.00048 0.83924 A41 1.94512 0.00145 0.00000 0.05156 0.05128 1.99640 A42 1.43195 0.00036 0.00000 0.00020 0.00055 1.43250 A43 0.80893 -0.00052 0.00000 0.00178 0.00173 0.81066 A44 1.22160 0.00174 0.00000 0.05041 0.05066 1.27225 A45 1.57086 0.00019 0.00000 0.00665 0.00664 1.57750 A46 2.15878 0.00026 0.00000 0.01720 0.01721 2.17599 A47 2.24004 -0.00018 0.00000 0.00375 0.00361 2.24365 A48 1.39304 0.00082 0.00000 0.01389 0.01398 1.40702 A49 2.02303 -0.00014 0.00000 -0.00568 -0.00681 2.01622 A50 2.11616 -0.00009 0.00000 -0.00457 -0.00644 2.10972 A51 2.10068 -0.00044 0.00000 -0.01323 -0.01348 2.08720 A52 1.04803 -0.00028 0.00000 -0.00542 -0.00579 1.04224 A53 2.02485 -0.00037 0.00000 -0.01499 -0.01520 2.00964 A54 1.66969 -0.00071 0.00000 -0.00245 -0.00252 1.66717 A55 0.99330 -0.00076 0.00000 -0.01329 -0.01340 0.97990 A56 1.63855 -0.00040 0.00000 -0.01363 -0.01337 1.62518 A57 1.92468 -0.00109 0.00000 -0.01490 -0.01518 1.90950 A58 1.93296 -0.00018 0.00000 -0.02131 -0.02159 1.91138 A59 1.50382 -0.00041 0.00000 -0.00321 -0.00303 1.50079 A60 2.07638 0.00008 0.00000 -0.00731 -0.00752 2.06886 A61 2.12348 -0.00035 0.00000 0.00325 0.00266 2.12614 A62 2.07189 0.00011 0.00000 -0.00214 -0.00219 2.06970 A63 0.85994 0.00032 0.00000 -0.00385 -0.00424 0.85570 A64 0.83800 0.00034 0.00000 0.00377 0.00363 0.84164 A65 1.46033 0.00004 0.00000 0.00085 0.00094 1.46127 A66 2.25991 0.00105 0.00000 0.01224 0.01206 2.27197 A67 1.70061 0.00024 0.00000 0.01155 0.01138 1.71200 A68 0.74867 0.00036 0.00000 0.00113 0.00089 0.74956 A69 2.05257 0.00196 0.00000 0.04978 0.04974 2.10231 A70 1.53914 0.00048 0.00000 0.00561 0.00586 1.54500 A71 2.11899 0.00060 0.00000 0.01576 0.01564 2.13463 A72 1.42663 0.00139 0.00000 0.04105 0.04132 1.46795 A73 1.45042 0.00079 0.00000 0.01258 0.01272 1.46313 A74 2.09075 -0.00036 0.00000 -0.01027 -0.01177 2.07899 A75 2.11344 -0.00036 0.00000 -0.00475 -0.00503 2.10841 A76 2.02477 -0.00029 0.00000 -0.01058 -0.01184 2.01293 D1 2.91907 -0.00149 0.00000 -0.05209 -0.05202 2.86705 D2 -0.37473 -0.00284 0.00000 -0.09707 -0.09700 -0.47172 D3 -1.26143 -0.00191 0.00000 -0.06825 -0.06825 -1.32968 D4 -1.64411 -0.00200 0.00000 -0.06735 -0.06692 -1.71103 D5 0.08181 0.00103 0.00000 0.03658 0.03634 0.11815 D6 3.07120 -0.00032 0.00000 -0.00840 -0.00863 3.06257 D7 2.18449 0.00061 0.00000 0.02042 0.02012 2.20461 D8 1.80181 0.00052 0.00000 0.02132 0.02145 1.82326 D9 -1.89295 0.00070 0.00000 0.01540 0.01548 -1.87747 D10 1.09644 -0.00065 0.00000 -0.02958 -0.02949 1.06694 D11 0.20974 0.00028 0.00000 -0.00076 -0.00075 0.20899 D12 -0.17294 0.00019 0.00000 0.00013 0.00058 -0.17236 D13 -2.16886 0.00069 0.00000 0.02169 0.02176 -2.14709 D14 0.82053 -0.00067 0.00000 -0.02329 -0.02321 0.79732 D15 -0.06617 0.00026 0.00000 0.00553 0.00554 -0.06063 D16 -0.44885 0.00018 0.00000 0.00643 0.00686 -0.44199 D17 -2.99217 -0.00058 0.00000 0.00815 0.00870 -2.98347 D18 2.09621 -0.00011 0.00000 0.00447 0.00482 2.10103 D19 -1.99057 -0.00063 0.00000 -0.00689 -0.00649 -1.99706 D20 -0.87366 -0.00054 0.00000 0.00374 0.00396 -0.86970 D21 -2.06846 -0.00007 0.00000 0.00006 0.00008 -2.06838 D22 0.12795 -0.00059 0.00000 -0.01130 -0.01123 0.11671 D23 -2.66940 -0.00016 0.00000 -0.00504 -0.00505 -2.67445 D24 2.41898 0.00031 0.00000 -0.00871 -0.00893 2.41006 D25 -1.66780 -0.00021 0.00000 -0.02007 -0.02023 -1.68803 D26 2.58154 -0.00036 0.00000 -0.00590 -0.00560 2.57594 D27 1.38674 0.00011 0.00000 -0.00957 -0.00948 1.37726 D28 -2.70004 -0.00041 0.00000 -0.02093 -0.02079 -2.72082 D29 -1.88993 -0.00047 0.00000 -0.00117 -0.00135 -1.89128 D30 0.28708 0.00297 0.00000 0.09154 0.09132 0.37840 D31 3.08703 -0.00043 0.00000 0.00683 0.00715 3.09418 D32 -1.38436 0.00021 0.00000 0.03253 0.03255 -1.35181 D33 -3.00584 0.00161 0.00000 0.04654 0.04624 -2.95961 D34 -0.20589 -0.00179 0.00000 -0.03817 -0.03794 -0.24383 D35 1.60590 -0.00115 0.00000 -0.01247 -0.01253 1.59337 D36 1.08148 0.00282 0.00000 0.07225 0.07213 1.15361 D37 -2.40176 -0.00058 0.00000 -0.01246 -0.01204 -2.41380 D38 -0.58996 0.00006 0.00000 0.01324 0.01336 -0.57660 D39 1.38792 0.00307 0.00000 0.07871 0.07795 1.46587 D40 -2.09531 -0.00033 0.00000 -0.00600 -0.00622 -2.10153 D41 -0.28351 0.00031 0.00000 0.01970 0.01918 -0.26433 D42 2.39959 0.00042 0.00000 -0.00544 -0.00555 2.39404 D43 1.35511 0.00037 0.00000 -0.00037 -0.00026 1.35485 D44 2.07095 0.00012 0.00000 0.01272 0.01295 2.08390 D45 -2.10316 0.00016 0.00000 0.00780 0.00781 -2.09535 D46 -1.68121 -0.00030 0.00000 -0.02083 -0.02084 -1.70205 D47 -2.72569 -0.00036 0.00000 -0.01576 -0.01554 -2.74124 D48 -2.00985 -0.00061 0.00000 -0.00266 -0.00234 -2.01219 D49 0.09922 -0.00056 0.00000 -0.00759 -0.00748 0.09174 D50 -2.20990 0.00008 0.00000 -0.00296 -0.00317 -2.21308 D51 3.02880 0.00002 0.00000 0.00212 0.00212 3.03093 D52 -2.53854 -0.00023 0.00000 0.01521 0.01533 -2.52321 D53 -0.42947 -0.00018 0.00000 0.01029 0.01019 -0.41928 D54 -2.68003 -0.00009 0.00000 -0.00164 -0.00146 -2.68148 D55 2.55868 -0.00014 0.00000 0.00343 0.00384 2.56252 D56 -3.00866 -0.00039 0.00000 0.01653 0.01705 -2.99161 D57 -0.89959 -0.00035 0.00000 0.01160 0.01191 -0.88768 D58 -1.10423 0.00086 0.00000 0.02298 0.02263 -1.08160 D59 1.62164 -0.00016 0.00000 0.01016 0.01037 1.63201 D60 2.63890 0.00003 0.00000 0.01208 0.01215 2.65106 D61 0.13204 -0.00059 0.00000 -0.01190 -0.01181 0.12022 D62 2.32377 -0.00056 0.00000 -0.01208 -0.01231 2.31146 D63 -2.46166 -0.00021 0.00000 -0.00194 -0.00180 -2.46346 D64 -1.44439 -0.00003 0.00000 -0.00002 -0.00002 -1.44441 D65 2.33192 -0.00064 0.00000 -0.02400 -0.02398 2.30794 D66 -1.75953 -0.00062 0.00000 -0.02418 -0.02448 -1.78401 D67 1.91150 0.00008 0.00000 0.01067 0.01098 1.92248 D68 2.92876 0.00026 0.00000 0.01259 0.01276 2.94153 D69 0.42190 -0.00036 0.00000 -0.01139 -0.01120 0.41070 D70 2.61363 -0.00033 0.00000 -0.01157 -0.01170 2.60193 D71 2.35689 0.00033 0.00000 0.01088 0.01077 2.36766 D72 -2.90903 0.00051 0.00000 0.01280 0.01255 -2.89648 D73 0.86729 -0.00010 0.00000 -0.01118 -0.01141 0.85588 D74 3.05903 -0.00008 0.00000 -0.01136 -0.01192 3.04711 D75 -1.23993 -0.00183 0.00000 -0.05139 -0.05034 -1.29027 D76 2.22657 0.00156 0.00000 0.02984 0.03046 2.25703 D77 0.43062 0.00033 0.00000 0.00458 0.00511 0.43573 D78 0.86212 0.00012 0.00000 -0.00346 -0.00274 0.85938 D79 -2.15975 -0.00018 0.00000 0.00914 0.00889 -2.15086 D80 1.11168 0.00022 0.00000 0.02493 0.02524 1.13692 D81 1.56425 0.00029 0.00000 0.02343 0.02333 1.58758 D82 1.17298 0.00029 0.00000 0.02325 0.02317 1.19614 D83 -3.02312 0.00019 0.00000 0.01115 0.01121 -3.01191 D84 -0.15544 0.00015 0.00000 -0.00240 -0.00200 -0.15744 D85 -1.85452 0.00072 0.00000 0.01780 0.01783 -1.83669 D86 1.12299 -0.00044 0.00000 -0.02658 -0.02649 1.09650 D87 -0.42967 0.00006 0.00000 0.00091 0.00125 -0.42842 D88 -2.12875 0.00064 0.00000 0.02111 0.02108 -2.10767 D89 0.84877 -0.00052 0.00000 -0.02327 -0.02324 0.82553 D90 -1.64967 -0.00224 0.00000 -0.07593 -0.07552 -1.72519 D91 2.93444 -0.00167 0.00000 -0.05573 -0.05569 2.87875 D92 -0.37123 -0.00283 0.00000 -0.10010 -0.10001 -0.47124 D93 1.81661 0.00025 0.00000 0.01061 0.01062 1.82723 D94 0.11753 0.00082 0.00000 0.03081 0.03046 0.14799 D95 3.09504 -0.00034 0.00000 -0.01357 -0.01386 3.08118 D96 -0.06467 0.00035 0.00000 0.00565 0.00563 -0.05904 D97 -0.54336 0.00015 0.00000 0.00944 0.00958 -0.53378 D98 -0.60734 0.00044 0.00000 0.01744 0.01776 -0.58958 D99 1.11970 0.00247 0.00000 0.07634 0.07631 1.19601 D100 -2.38348 -0.00083 0.00000 -0.00816 -0.00789 -2.39138 D101 0.23733 0.00062 0.00000 0.01281 0.01213 0.24946 D102 -0.24135 0.00042 0.00000 0.01660 0.01608 -0.22528 D103 -0.30533 0.00072 0.00000 0.02460 0.02426 -0.28107 D104 1.42171 0.00274 0.00000 0.08350 0.08281 1.50452 D105 -2.08148 -0.00056 0.00000 -0.00100 -0.00140 -2.08287 D106 -0.88116 0.00059 0.00000 0.02899 0.02884 -0.85232 D107 -1.35985 0.00039 0.00000 0.03278 0.03279 -1.32706 D108 -1.42383 0.00068 0.00000 0.04077 0.04097 -1.38285 D109 0.30321 0.00271 0.00000 0.09967 0.09952 0.40274 D110 3.08321 -0.00059 0.00000 0.01517 0.01532 3.09853 D111 2.09676 -0.00057 0.00000 -0.01575 -0.01598 2.08077 D112 1.61807 -0.00077 0.00000 -0.01196 -0.01204 1.60603 D113 1.55409 -0.00048 0.00000 -0.00397 -0.00385 1.55024 D114 -3.00205 0.00155 0.00000 0.05494 0.05470 -2.94735 D115 -0.22205 -0.00175 0.00000 -0.02957 -0.02951 -0.25156 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.085958 0.001800 NO RMS Displacement 0.012625 0.001200 NO Predicted change in Energy=-5.204535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262768 0.665065 -0.001323 2 1 0 0.136541 -0.290729 -0.265120 3 1 0 -1.332712 0.751406 -0.045256 4 6 0 0.515904 1.799510 -0.062538 5 1 0 0.029758 2.759274 -0.042354 6 6 0 1.902001 1.760556 0.082060 7 1 0 2.420736 0.843866 -0.101697 8 1 0 2.487909 2.656231 -0.013554 9 6 0 -0.010891 0.075520 2.064172 10 1 0 -0.665134 0.873701 2.345172 11 1 0 -0.456979 -0.901830 2.039354 12 6 0 1.353611 0.196815 2.206127 13 1 0 1.957260 -0.692183 2.150432 14 6 0 1.988544 1.437244 2.172990 15 1 0 1.425019 2.317593 2.406706 16 1 0 3.049461 1.516642 2.324730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068915 0.000000 3 H 1.074321 1.814688 0.000000 4 C 1.377332 2.134023 2.125136 0.000000 5 H 2.114938 3.059991 2.426493 1.076053 0.000000 6 C 2.427607 2.728580 3.390864 1.394163 2.125608 7 H 2.691326 2.555691 3.755011 2.131472 3.064161 8 H 3.395749 3.778463 4.269251 2.150621 2.460478 9 C 2.162702 2.362515 2.579480 2.787930 3.411985 10 H 2.389868 2.968536 2.484907 2.837083 3.120663 11 H 2.580163 2.456890 2.801017 3.558327 4.239587 12 C 2.775748 2.797502 3.548609 2.901246 3.657109 13 H 3.376492 3.051405 4.210572 3.630879 4.520633 14 C 3.223709 3.515705 4.052373 2.701386 3.239190 15 H 3.373141 3.949958 4.008758 2.681803 2.853021 16 H 4.136008 4.296395 5.040422 3.492559 4.033091 6 7 8 9 10 6 C 0.000000 7 H 1.069193 0.000000 8 H 1.074553 1.815750 0.000000 9 C 3.229129 3.345767 4.149821 0.000000 10 H 3.535303 3.938356 4.322346 1.069620 0.000000 11 H 4.060059 3.989084 5.054363 1.074626 1.813660 12 C 2.694008 2.623640 3.501762 1.377218 2.133738 13 H 3.208916 2.765202 4.021977 2.114339 3.060533 14 C 2.117547 2.390207 2.552697 2.421544 2.718315 15 H 2.437577 3.074965 2.664970 2.684411 2.541132 16 H 2.530954 2.595279 2.661122 3.392710 3.769881 11 12 13 14 15 11 H 0.000000 12 C 2.124398 0.000000 13 H 2.425869 1.076017 0.000000 14 C 3.386696 1.393880 2.129776 0.000000 15 H 3.747205 2.131439 3.067199 1.071074 0.000000 16 H 4.269141 2.152189 2.470261 1.074650 1.813024 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 -1.041845 -1.235806 -0.191127 2 1 0 -0.796792 -1.383360 -1.221057 3 1 0 -1.319034 -2.119553 0.353229 4 6 0 -1.428355 0.001323 0.274883 5 1 0 -1.907452 0.062545 1.236449 6 6 0 -1.022304 1.187458 -0.334950 7 1 0 -0.700279 1.167030 -1.354290 8 1 0 -1.374832 2.136676 0.024736 9 6 0 1.085932 -1.200522 0.194358 10 1 0 0.874615 -1.351180 1.232016 11 1 0 1.392541 -2.076349 -0.347618 12 6 0 1.417892 0.046989 -0.285486 13 1 0 1.857780 0.120773 -1.264703 14 6 0 0.984411 1.214470 0.340601 15 1 0 0.713581 1.180735 1.376319 16 1 0 1.285490 2.179219 -0.024754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625008 3.8140934 2.3847890 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3686544759 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) = -231.613727619 A.U. after 12 cycles Convg = 0.8416D-08 -V/T = 2.0020 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 0.005295526 0.000936836 0.004613971 2 1 0.000159054 0.000114174 -0.006386861 3 1 0.000134618 -0.001067125 -0.001378924 4 6 0.000424769 -0.002074397 -0.011618176 5 1 0.000236182 -0.000338539 0.002915055 6 6 -0.004806430 -0.004392892 0.021674696 7 1 0.002096503 0.000499675 -0.008462177 8 1 -0.000764792 -0.000283227 -0.000682446 9 6 0.003889944 0.003657668 -0.002583668 10 1 0.000105184 0.000112028 0.004991109 11 1 -0.000919901 0.000742462 0.000433915 12 6 -0.003376307 0.001867896 0.012260164 13 1 0.000334230 0.000844840 -0.002365029 14 6 -0.003103373 0.000201768 -0.019983179 15 1 0.000870760 0.000378113 0.005339266 16 1 -0.000575970 -0.001199279 0.001232285 ------------------------------------------------------------------- Cartesian Forces: Max 0.021674696 RMS 0.005602880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003050042 RMS 0.000849816 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01143 0.00990 0.01687 0.02407 0.02753 Eigenvalues --- 0.02975 0.03143 0.03302 0.03634 0.03789 Eigenvalues --- 0.04077 0.04470 0.04482 0.04669 0.05073 Eigenvalues --- 0.05318 0.05616 0.05863 0.06000 0.06329 Eigenvalues --- 0.06890 0.07642 0.07905 0.09454 0.09937 Eigenvalues --- 0.10480 0.10982 0.13294 0.19244 0.20801 Eigenvalues --- 0.25193 0.27063 0.27412 0.28604 0.28709 Eigenvalues --- 0.29674 0.30499 0.31044 0.36294 0.37230 Eigenvalues --- 0.37233 0.37967 Eigenvectors required to have negative eigenvalues: R19 R24 D39 R14 D12 1 -0.24382 -0.17485 0.17336 -0.16882 0.15768 D36 D11 R9 R21 D90 1 0.15584 0.15349 -0.15292 -0.15079 0.14957 RFO step: Lambda0=2.469950070D-03 Lambda=-4.96782590D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.01614671 RMS(Int)= 0.00070831 Iteration 2 RMS(Cart)= 0.00037306 RMS(Int)= 0.00048458 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00048458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01996 -0.00003 0.00000 0.00258 0.00384 2.02379 R2 2.03017 -0.00012 0.00000 0.00093 0.00136 2.03153 R3 2.60278 -0.00235 0.00000 0.01386 0.01429 2.61707 R4 4.08691 0.00026 0.00000 -0.09086 -0.09123 3.99569 R5 4.51620 0.00186 0.00000 0.03140 0.03118 4.54738 R6 4.87580 0.00016 0.00000 -0.07740 -0.07739 4.79841 R7 5.24540 -0.00113 0.00000 -0.01371 -0.01443 5.23097 R8 4.46451 0.00215 0.00000 0.03001 0.02992 4.49442 R9 5.28651 0.00070 0.00000 0.13674 0.13636 5.42287 R10 4.87451 0.00050 0.00000 -0.06071 -0.06075 4.81376 R11 2.03345 -0.00035 0.00000 0.00069 0.00069 2.03414 R12 2.63459 -0.00234 0.00000 -0.01233 -0.01239 2.62220 R13 5.26842 -0.00156 0.00000 -0.02919 -0.03004 5.23839 R14 5.36131 0.00008 0.00000 0.12385 0.12353 5.48484 R15 5.10488 -0.00219 0.00000 0.00277 0.00284 5.10772 R16 5.06787 0.00067 0.00000 0.05525 0.05551 5.12339 R17 2.02048 0.00051 0.00000 0.00380 0.00389 2.02437 R18 2.03061 0.00043 0.00000 0.00043 0.00042 2.03103 R19 4.00158 -0.00305 0.00000 0.01631 0.01650 4.01809 R20 4.60635 -0.00055 0.00000 0.07084 0.07087 4.67722 R21 4.78281 -0.00125 0.00000 0.01287 0.01286 4.79567 R22 4.95796 0.00037 0.00000 0.03998 0.04030 4.99826 R23 4.51684 0.00005 0.00000 0.06280 0.06296 4.57979 R24 4.82390 -0.00195 0.00000 0.01064 0.01074 4.83464 R25 2.02129 -0.00008 0.00000 0.00200 0.00346 2.02475 R26 2.03075 -0.00011 0.00000 0.00086 0.00118 2.03193 R27 2.60257 -0.00225 0.00000 0.01468 0.01533 2.61790 R28 2.03338 -0.00039 0.00000 0.00072 0.00072 2.03410 R29 2.63405 -0.00257 0.00000 -0.01362 -0.01383 2.62022 R30 2.02404 0.00046 0.00000 0.00333 0.00353 2.02757 R31 2.03079 0.00020 0.00000 0.00029 0.00027 2.03107 A1 2.01952 -0.00033 0.00000 -0.01160 -0.01371 2.00581 A2 2.11102 0.00006 0.00000 -0.00438 -0.00663 2.10439 A3 1.96413 0.00082 0.00000 0.04899 0.04792 2.01205 A4 1.24537 0.00106 0.00000 0.03205 0.03284 1.27821 A5 2.08867 -0.00013 0.00000 -0.01879 -0.01921 2.06946 A6 1.43584 0.00034 0.00000 -0.00555 -0.00465 1.43119 A7 1.57698 0.00008 0.00000 0.03169 0.03219 1.60917 A8 2.24725 -0.00012 0.00000 0.00899 0.00834 2.25559 A9 2.18695 -0.00013 0.00000 0.02286 0.02188 2.20883 A10 1.41525 0.00030 0.00000 0.00457 0.00473 1.41997 A11 0.74334 -0.00027 0.00000 0.00453 0.00410 0.74744 A12 0.83919 -0.00041 0.00000 0.00194 0.00173 0.84092 A13 0.81262 -0.00037 0.00000 0.00426 0.00432 0.81694 A14 2.06962 0.00024 0.00000 -0.00428 -0.00430 2.06532 A15 2.13466 -0.00077 0.00000 0.00391 0.00328 2.13794 A16 1.73246 -0.00031 0.00000 -0.01195 -0.01236 1.72010 A17 1.88583 -0.00015 0.00000 -0.02458 -0.02476 1.86106 A18 2.06252 0.00034 0.00000 -0.00646 -0.00654 2.05598 A19 2.03966 -0.00042 0.00000 -0.00388 -0.00424 2.03542 A20 1.65797 -0.00044 0.00000 0.00059 0.00096 1.65893 A21 1.92877 -0.00027 0.00000 -0.02155 -0.02173 1.90704 A22 1.53436 -0.00045 0.00000 -0.01915 -0.01921 1.51515 A23 1.66239 -0.00114 0.00000 0.00034 0.00036 1.66275 A24 1.89309 -0.00121 0.00000 -0.00331 -0.00372 1.88937 A25 0.91323 -0.00067 0.00000 0.00389 0.00382 0.91705 A26 1.02529 -0.00060 0.00000 0.00178 0.00160 1.02689 A27 1.02496 -0.00067 0.00000 -0.00459 -0.00483 1.02014 A28 0.95546 -0.00077 0.00000 -0.00430 -0.00425 0.95121 A29 2.08115 0.00074 0.00000 -0.00114 -0.00154 2.07962 A30 2.10550 -0.00100 0.00000 -0.00367 -0.00372 2.10178 A31 2.14760 0.00104 0.00000 -0.00313 -0.00318 2.14442 A32 2.02062 -0.00082 0.00000 -0.00362 -0.00340 2.01723 A33 2.04291 0.00159 0.00000 0.01812 0.01810 2.06100 A34 1.41993 0.00079 0.00000 0.02568 0.02585 1.44577 A35 1.57187 -0.00010 0.00000 0.00174 0.00171 1.57358 A36 1.48265 0.00052 0.00000 -0.00234 -0.00238 1.48027 A37 0.74615 0.00016 0.00000 -0.00720 -0.00724 0.73891 A38 1.43330 -0.00195 0.00000 -0.02092 -0.02091 1.41239 A39 0.74708 -0.00030 0.00000 0.00255 0.00211 0.74920 A40 0.83924 -0.00039 0.00000 0.00444 0.00420 0.84344 A41 1.99640 0.00067 0.00000 0.05133 0.05014 2.04654 A42 1.43250 0.00019 0.00000 -0.01714 -0.01616 1.41634 A43 0.81066 -0.00038 0.00000 0.00527 0.00540 0.81606 A44 1.27225 0.00093 0.00000 0.03640 0.03718 1.30943 A45 1.57750 -0.00009 0.00000 0.02346 0.02391 1.60141 A46 2.17599 -0.00001 0.00000 0.02848 0.02771 2.20370 A47 2.24365 -0.00028 0.00000 0.00050 -0.00021 2.24344 A48 1.40702 0.00044 0.00000 0.01004 0.01019 1.41721 A49 2.01622 -0.00041 0.00000 -0.00854 -0.01037 2.00585 A50 2.10972 0.00013 0.00000 -0.00547 -0.00805 2.10167 A51 2.08720 -0.00008 0.00000 -0.02194 -0.02228 2.06492 A52 1.04224 -0.00059 0.00000 0.00148 0.00129 1.04352 A53 2.00964 -0.00032 0.00000 -0.00895 -0.00930 2.00034 A54 1.66717 -0.00072 0.00000 0.00176 0.00177 1.66894 A55 0.97990 -0.00089 0.00000 -0.00530 -0.00534 0.97456 A56 1.62518 -0.00033 0.00000 -0.00416 -0.00380 1.62138 A57 1.90950 -0.00089 0.00000 -0.00230 -0.00275 1.90675 A58 1.91138 -0.00028 0.00000 -0.02993 -0.03017 1.88120 A59 1.50079 -0.00049 0.00000 -0.02315 -0.02328 1.47751 A60 2.06886 0.00026 0.00000 -0.00717 -0.00735 2.06151 A61 2.12614 -0.00044 0.00000 0.00365 0.00284 2.12898 A62 2.06970 0.00003 0.00000 -0.00537 -0.00546 2.06423 A63 0.85570 0.00007 0.00000 -0.00671 -0.00685 0.84885 A64 0.84164 -0.00026 0.00000 -0.00441 -0.00445 0.83719 A65 1.46127 0.00077 0.00000 0.00262 0.00262 1.46389 A66 2.27197 0.00049 0.00000 -0.00466 -0.00480 2.26717 A67 1.71200 0.00045 0.00000 -0.00413 -0.00409 1.70790 A68 0.74956 0.00018 0.00000 -0.00533 -0.00532 0.74425 A69 2.10231 0.00126 0.00000 0.02472 0.02465 2.12696 A70 1.54500 0.00021 0.00000 0.00294 0.00298 1.54798 A71 2.13463 0.00070 0.00000 -0.00509 -0.00506 2.12957 A72 1.46795 0.00059 0.00000 0.02980 0.02982 1.49777 A73 1.46313 0.00088 0.00000 -0.00125 -0.00134 1.46179 A74 2.07899 0.00043 0.00000 -0.00215 -0.00241 2.07658 A75 2.10841 -0.00093 0.00000 -0.00230 -0.00219 2.10622 A76 2.01293 -0.00051 0.00000 -0.00610 -0.00627 2.00667 D1 2.86705 -0.00059 0.00000 -0.07151 -0.07143 2.79562 D2 -0.47172 -0.00170 0.00000 -0.11288 -0.11292 -0.58465 D3 -1.32968 -0.00103 0.00000 -0.10899 -0.10890 -1.43857 D4 -1.71103 -0.00112 0.00000 -0.11096 -0.11047 -1.82150 D5 0.11815 0.00067 0.00000 0.03330 0.03282 0.15097 D6 3.06257 -0.00043 0.00000 -0.00807 -0.00868 3.05389 D7 2.20461 0.00024 0.00000 -0.00418 -0.00465 2.19996 D8 1.82326 0.00015 0.00000 -0.00615 -0.00623 1.81703 D9 -1.87747 0.00081 0.00000 -0.01792 -0.01830 -1.89577 D10 1.06694 -0.00030 0.00000 -0.05929 -0.05980 1.00715 D11 0.20899 0.00037 0.00000 -0.05540 -0.05577 0.15322 D12 -0.17236 0.00028 0.00000 -0.05737 -0.05735 -0.22971 D13 -2.14709 0.00067 0.00000 0.02496 0.02529 -2.12180 D14 0.79732 -0.00044 0.00000 -0.01641 -0.01620 0.78112 D15 -0.06063 0.00023 0.00000 -0.01252 -0.01217 -0.07281 D16 -0.44199 0.00014 0.00000 -0.01449 -0.01375 -0.45574 D17 -2.98347 -0.00071 0.00000 0.02921 0.02962 -2.95385 D18 2.10103 0.00015 0.00000 0.05258 0.05302 2.15405 D19 -1.99706 -0.00043 0.00000 0.04329 0.04353 -1.95353 D20 -0.86970 -0.00066 0.00000 0.01103 0.01076 -0.85895 D21 -2.06838 0.00019 0.00000 0.03440 0.03415 -2.03423 D22 0.11671 -0.00039 0.00000 0.02510 0.02466 0.14138 D23 -2.67445 -0.00035 0.00000 -0.04054 -0.04087 -2.71532 D24 2.41006 0.00050 0.00000 -0.01717 -0.01747 2.39258 D25 -1.68803 -0.00008 0.00000 -0.02646 -0.02697 -1.71500 D26 2.57594 -0.00037 0.00000 -0.04401 -0.04379 2.53215 D27 1.37726 0.00048 0.00000 -0.02063 -0.02040 1.35687 D28 -2.72082 -0.00009 0.00000 -0.02993 -0.02989 -2.75071 D29 -1.89128 -0.00021 0.00000 0.03111 0.03103 -1.86025 D30 0.37840 0.00256 0.00000 0.04760 0.04751 0.42591 D31 3.09418 -0.00050 0.00000 0.02429 0.02433 3.11851 D32 -1.35181 0.00023 0.00000 0.01540 0.01535 -1.33646 D33 -2.95961 0.00144 0.00000 0.00662 0.00646 -2.95315 D34 -0.24383 -0.00161 0.00000 -0.01669 -0.01673 -0.26055 D35 1.59337 -0.00089 0.00000 -0.02558 -0.02570 1.56767 D36 1.15361 0.00261 0.00000 0.01423 0.01448 1.16809 D37 -2.41380 -0.00044 0.00000 -0.00908 -0.00870 -2.42250 D38 -0.57660 0.00028 0.00000 -0.01797 -0.01768 -0.59428 D39 1.46587 0.00262 0.00000 0.01133 0.01097 1.47684 D40 -2.10153 -0.00044 0.00000 -0.01198 -0.01221 -2.11374 D41 -0.26433 0.00028 0.00000 -0.02087 -0.02119 -0.28553 D42 2.39404 0.00060 0.00000 -0.01710 -0.01732 2.37671 D43 1.35485 0.00063 0.00000 -0.01574 -0.01541 1.33944 D44 2.08390 0.00017 0.00000 0.05715 0.05731 2.14121 D45 -2.09535 0.00035 0.00000 0.03689 0.03654 -2.05881 D46 -1.70205 0.00004 0.00000 -0.02655 -0.02698 -1.72904 D47 -2.74124 0.00006 0.00000 -0.02518 -0.02507 -2.76631 D48 -2.01219 -0.00040 0.00000 0.04771 0.04765 -1.96454 D49 0.09174 -0.00022 0.00000 0.02745 0.02688 0.11862 D50 -2.21308 0.00026 0.00000 -0.04138 -0.04158 -2.25466 D51 3.03093 0.00028 0.00000 -0.04001 -0.03967 2.99125 D52 -2.52321 -0.00017 0.00000 0.03288 0.03305 -2.49016 D53 -0.41928 0.00001 0.00000 0.01262 0.01228 -0.40700 D54 -2.68148 -0.00013 0.00000 -0.03931 -0.03947 -2.72095 D55 2.56252 -0.00011 0.00000 -0.03794 -0.03756 2.52496 D56 -2.99161 -0.00056 0.00000 0.03495 0.03516 -2.95646 D57 -0.88768 -0.00038 0.00000 0.01469 0.01439 -0.87329 D58 -1.08160 0.00029 0.00000 -0.00251 -0.00266 -1.08426 D59 1.63201 -0.00026 0.00000 0.01921 0.01860 1.65061 D60 2.65106 0.00008 0.00000 0.01715 0.01666 2.66772 D61 0.12022 -0.00038 0.00000 0.02528 0.02469 0.14491 D62 2.31146 -0.00069 0.00000 0.02241 0.02191 2.33337 D63 -2.46346 -0.00029 0.00000 -0.00267 -0.00273 -2.46619 D64 -1.44441 0.00005 0.00000 -0.00472 -0.00467 -1.44908 D65 2.30794 -0.00040 0.00000 0.00340 0.00335 2.31130 D66 -1.78401 -0.00072 0.00000 0.00053 0.00058 -1.78343 D67 1.92248 0.00015 0.00000 -0.01310 -0.01278 1.90970 D68 2.94153 0.00049 0.00000 -0.01515 -0.01472 2.92681 D69 0.41070 0.00003 0.00000 -0.00702 -0.00670 0.40400 D70 2.60193 -0.00028 0.00000 -0.00990 -0.00947 2.59246 D71 2.36766 0.00039 0.00000 -0.01549 -0.01608 2.35158 D72 -2.89648 0.00073 0.00000 -0.01754 -0.01802 -2.91449 D73 0.85588 0.00028 0.00000 -0.00941 -0.00999 0.84588 D74 3.04711 -0.00004 0.00000 -0.01229 -0.01276 3.03435 D75 -1.29027 -0.00219 0.00000 -0.02004 -0.01997 -1.31023 D76 2.25703 0.00079 0.00000 0.00222 0.00223 2.25926 D77 0.43573 0.00044 0.00000 -0.00907 -0.00919 0.42655 D78 0.85938 -0.00040 0.00000 -0.00925 -0.00903 0.85034 D79 -2.15086 -0.00009 0.00000 -0.00687 -0.00693 -2.15779 D80 1.13692 -0.00029 0.00000 0.00427 0.00460 1.14152 D81 1.58758 -0.00013 0.00000 -0.00205 -0.00260 1.58498 D82 1.19614 -0.00012 0.00000 0.02908 0.02807 1.22421 D83 -3.01191 -0.00005 0.00000 0.00949 0.00969 -3.00222 D84 -0.15744 0.00005 0.00000 -0.05615 -0.05594 -0.21339 D85 -1.83669 0.00071 0.00000 -0.00759 -0.00801 -1.84470 D86 1.09650 -0.00015 0.00000 -0.05777 -0.05816 1.03834 D87 -0.42842 -0.00008 0.00000 -0.01715 -0.01637 -0.44479 D88 -2.10767 0.00057 0.00000 0.03141 0.03157 -2.07610 D89 0.82553 -0.00029 0.00000 -0.01878 -0.01859 0.80694 D90 -1.72519 -0.00129 0.00000 -0.11864 -0.11808 -1.84327 D91 2.87875 -0.00063 0.00000 -0.07008 -0.07014 2.80861 D92 -0.47124 -0.00149 0.00000 -0.12026 -0.12030 -0.59154 D93 1.82723 -0.00017 0.00000 -0.01605 -0.01613 1.81110 D94 0.14799 0.00049 0.00000 0.03251 0.03181 0.17979 D95 3.08118 -0.00037 0.00000 -0.01767 -0.01835 3.06283 D96 -0.05904 0.00023 0.00000 -0.01296 -0.01280 -0.07185 D97 -0.53378 0.00045 0.00000 -0.01312 -0.01289 -0.54668 D98 -0.58958 0.00049 0.00000 -0.01557 -0.01527 -0.60485 D99 1.19601 0.00213 0.00000 0.02026 0.02046 1.21647 D100 -2.39138 -0.00055 0.00000 -0.00812 -0.00784 -2.39922 D101 0.24946 0.00032 0.00000 -0.01576 -0.01618 0.23328 D102 -0.22528 0.00054 0.00000 -0.01592 -0.01627 -0.24155 D103 -0.28107 0.00057 0.00000 -0.01837 -0.01865 -0.29972 D104 1.50452 0.00222 0.00000 0.01746 0.01708 1.52160 D105 -2.08287 -0.00047 0.00000 -0.01092 -0.01122 -2.09409 D106 -0.85232 0.00017 0.00000 0.02520 0.02499 -0.82733 D107 -1.32706 0.00040 0.00000 0.02504 0.02490 -1.30216 D108 -1.38285 0.00043 0.00000 0.02260 0.02252 -1.36033 D109 0.40274 0.00207 0.00000 0.05843 0.05825 0.46099 D110 3.09853 -0.00061 0.00000 0.03005 0.02995 3.12848 D111 2.08077 -0.00067 0.00000 -0.02521 -0.02546 2.05531 D112 1.60603 -0.00044 0.00000 -0.02537 -0.02555 1.58048 D113 1.55024 -0.00041 0.00000 -0.02782 -0.02793 1.52232 D114 -2.94735 0.00123 0.00000 0.00802 0.00780 -2.93955 D115 -0.25156 -0.00145 0.00000 -0.02037 -0.02050 -0.27206 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.080516 0.001800 NO RMS Displacement 0.016168 0.001200 NO Predicted change in Energy=-1.404159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266695 0.660576 0.021911 2 1 0 0.096370 -0.291499 -0.307727 3 1 0 -1.334256 0.778782 -0.023429 4 6 0 0.529380 1.789728 -0.074070 5 1 0 0.052776 2.754537 -0.048185 6 6 0 1.908101 1.744765 0.076145 7 1 0 2.424574 0.826619 -0.118391 8 1 0 2.496130 2.638593 -0.025979 9 6 0 -0.012806 0.079401 2.038982 10 1 0 -0.684489 0.839083 2.385002 11 1 0 -0.427147 -0.912353 2.008803 12 6 0 1.353708 0.215254 2.221551 13 1 0 1.964488 -0.668708 2.156773 14 6 0 1.980776 1.451245 2.180813 15 1 0 1.416422 2.328949 2.430503 16 1 0 3.040930 1.533707 2.337200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070945 0.000000 3 H 1.075041 1.809149 0.000000 4 C 1.384895 2.138597 2.120782 0.000000 5 H 2.119351 3.057384 2.414141 1.076420 0.000000 6 C 2.430668 2.752470 3.384659 1.387608 2.115970 7 H 2.700035 2.589704 3.760334 2.126336 3.057324 8 H 3.398242 3.797850 4.258023 2.142659 2.446205 9 C 2.114426 2.378346 2.547332 2.772034 3.393658 10 H 2.406370 3.023036 2.495270 2.902454 3.183225 11 H 2.539211 2.454759 2.795130 3.543240 4.231738 12 C 2.768110 2.869659 3.547202 2.903164 3.645831 13 H 3.361965 3.115431 4.210726 3.616643 4.498343 14 C 3.215143 3.575049 4.037366 2.702891 3.222451 15 H 3.379004 4.013376 3.998878 2.711179 2.860866 16 H 4.130775 4.358606 5.028392 3.491082 4.013670 6 7 8 9 10 6 C 0.000000 7 H 1.071252 0.000000 8 H 1.074773 1.815740 0.000000 9 C 3.211860 3.339673 4.136216 0.000000 10 H 3.587841 3.991667 4.378059 1.071450 0.000000 11 H 4.030983 3.959961 5.029424 1.075251 1.809773 12 C 2.692493 2.644967 3.497012 1.385333 2.137785 13 H 3.187011 2.761169 3.998161 2.117365 3.056567 14 C 2.126279 2.423522 2.558382 2.424137 2.742275 15 H 2.475080 3.125737 2.701103 2.693779 2.575965 16 H 2.537758 2.628649 2.664994 3.395474 3.789925 11 12 13 14 15 11 H 0.000000 12 C 2.118537 0.000000 13 H 2.408563 1.076400 0.000000 14 C 3.378501 1.386560 2.120152 0.000000 15 H 3.752681 2.124923 3.059616 1.072942 0.000000 16 H 4.256596 2.144391 2.458031 1.074795 1.811116 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 -1.052083 -1.216037 -0.170345 2 1 0 -0.889926 -1.401149 -1.212632 3 1 0 -1.358067 -2.074402 0.400003 4 6 0 -1.428580 0.041311 0.271537 5 1 0 -1.890223 0.125322 1.240303 6 6 0 -0.994823 1.207887 -0.341988 7 1 0 -0.694342 1.176374 -1.369752 8 1 0 -1.324804 2.166124 0.015825 9 6 0 1.033931 -1.227892 0.174913 10 1 0 0.900621 -1.405631 1.223075 11 1 0 1.320591 -2.091282 -0.398279 12 6 0 1.421475 0.021593 -0.280876 13 1 0 1.843336 0.092857 -1.268596 14 6 0 1.016880 1.190115 0.346345 15 1 0 0.772098 1.161665 1.390604 16 1 0 1.339915 2.148256 -0.018070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5558550 3.8353648 2.3915222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4636423354 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) = -231.615130658 A.U. after 12 cycles Convg = 0.5581D-08 -V/T = 2.0020 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 0.003902791 -0.003528620 0.008417002 2 1 0.000858204 0.000314686 -0.003671950 3 1 -0.000035893 -0.001546462 -0.001095452 4 6 0.003901684 0.002308270 -0.006722200 5 1 -0.000085684 -0.000561994 0.002677523 6 6 -0.007181586 -0.002989401 0.010184094 7 1 0.001831150 0.001125910 -0.004292303 8 1 -0.000546643 -0.000282680 0.000206594 9 6 -0.000241140 0.004058250 -0.006163894 10 1 0.000369237 0.000716377 0.002228738 11 1 -0.001795696 0.000897237 0.000830082 12 6 0.001510773 0.002087422 0.006415695 13 1 0.000205404 0.000772223 -0.002080683 14 6 -0.003577538 -0.002676514 -0.008038158 15 1 0.001181284 0.000455957 0.000908327 16 1 -0.000296349 -0.001150662 0.000196585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010184094 RMS 0.003486414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003767984 RMS 0.000642571 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01017 0.00802 0.01667 0.02416 0.02764 Eigenvalues --- 0.02981 0.03143 0.03330 0.03626 0.03801 Eigenvalues --- 0.04103 0.04456 0.04509 0.04719 0.05135 Eigenvalues --- 0.05331 0.05683 0.05904 0.06019 0.06302 Eigenvalues --- 0.06934 0.07654 0.07925 0.09454 0.09990 Eigenvalues --- 0.10546 0.11016 0.13376 0.19321 0.20798 Eigenvalues --- 0.25076 0.26861 0.27106 0.28242 0.28480 Eigenvalues --- 0.29665 0.30295 0.31075 0.36270 0.37230 Eigenvalues --- 0.37231 0.37798 Eigenvectors required to have negative eigenvalues: R19 D39 R24 R4 D36 1 -0.24418 0.17346 -0.17325 0.15548 0.15548 R21 R14 D12 D104 D90 1 -0.15518 -0.15463 0.15388 0.15262 0.15057 RFO step: Lambda0=6.874584631D-04 Lambda=-3.06362990D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.01330242 RMS(Int)= 0.00065126 Iteration 2 RMS(Cart)= 0.00033216 RMS(Int)= 0.00046689 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00046689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02379 0.00000 0.00000 0.00429 0.00561 2.02940 R2 2.03153 0.00063 0.00000 0.00229 0.00265 2.03418 R3 2.61707 0.00046 0.00000 0.01762 0.01770 2.63477 R4 3.99569 -0.00131 0.00000 -0.11675 -0.11710 3.87859 R5 4.54738 0.00022 0.00000 0.01335 0.01308 4.56046 R6 4.79841 -0.00079 0.00000 -0.09858 -0.09879 4.69962 R7 5.23097 -0.00102 0.00000 -0.03996 -0.04048 5.19049 R8 4.49442 0.00071 0.00000 0.02109 0.02090 4.51533 R9 5.42287 0.00030 0.00000 0.10812 0.10799 5.53086 R10 4.81376 -0.00072 0.00000 -0.08508 -0.08525 4.72851 R11 2.03414 -0.00040 0.00000 -0.00061 -0.00061 2.03352 R12 2.62220 -0.00377 0.00000 -0.03436 -0.03430 2.58790 R13 5.23839 -0.00092 0.00000 -0.05074 -0.05132 5.18706 R14 5.48484 0.00002 0.00000 0.09161 0.09159 5.57643 R15 5.10772 -0.00183 0.00000 -0.01430 -0.01412 5.09361 R16 5.12339 -0.00036 0.00000 0.03804 0.03818 5.16157 R17 2.02437 0.00032 0.00000 0.00321 0.00344 2.02781 R18 2.03103 0.00000 0.00000 -0.00024 -0.00028 2.03075 R19 4.01809 -0.00120 0.00000 -0.00369 -0.00353 4.01456 R20 4.67722 -0.00078 0.00000 0.03987 0.03982 4.71705 R21 4.79567 -0.00027 0.00000 0.00347 0.00339 4.79906 R22 4.99826 -0.00028 0.00000 0.03472 0.03511 5.03338 R23 4.57979 0.00007 0.00000 0.05073 0.05068 4.63047 R24 4.83464 -0.00100 0.00000 -0.00809 -0.00801 4.82663 R25 2.02475 0.00000 0.00000 0.00390 0.00519 2.02994 R26 2.03193 0.00059 0.00000 0.00203 0.00233 2.03426 R27 2.61790 0.00022 0.00000 0.01812 0.01838 2.63628 R28 2.03410 -0.00039 0.00000 -0.00051 -0.00051 2.03360 R29 2.62022 -0.00345 0.00000 -0.03041 -0.03060 2.58962 R30 2.02757 0.00038 0.00000 0.00209 0.00228 2.02984 R31 2.03107 -0.00019 0.00000 -0.00021 -0.00021 2.03085 A1 2.00581 -0.00014 0.00000 -0.01776 -0.02009 1.98572 A2 2.10439 -0.00038 0.00000 -0.01210 -0.01477 2.08962 A3 2.01205 0.00108 0.00000 0.05927 0.05862 2.07067 A4 1.27821 0.00107 0.00000 0.04677 0.04736 1.32557 A5 2.06946 0.00001 0.00000 -0.01783 -0.01841 2.05105 A6 1.43119 0.00023 0.00000 0.00038 0.00096 1.43215 A7 1.60917 -0.00026 0.00000 0.02191 0.02208 1.63125 A8 2.25559 0.00027 0.00000 0.01251 0.01212 2.26771 A9 2.20883 0.00023 0.00000 0.02560 0.02539 2.23423 A10 1.41997 -0.00003 0.00000 0.00807 0.00822 1.42820 A11 0.74744 0.00009 0.00000 0.00582 0.00532 0.75276 A12 0.84092 0.00010 0.00000 0.00535 0.00498 0.84590 A13 0.81694 0.00036 0.00000 0.01027 0.01035 0.82729 A14 2.06532 0.00019 0.00000 -0.00168 -0.00201 2.06331 A15 2.13794 -0.00081 0.00000 -0.00644 -0.00706 2.13087 A16 1.72010 -0.00072 0.00000 -0.01948 -0.01975 1.70035 A17 1.86106 -0.00035 0.00000 -0.02537 -0.02542 1.83564 A18 2.05598 0.00045 0.00000 -0.00212 -0.00228 2.05370 A19 2.03542 -0.00045 0.00000 -0.01300 -0.01327 2.02215 A20 1.65893 -0.00047 0.00000 -0.00914 -0.00874 1.65019 A21 1.90704 -0.00008 0.00000 -0.02168 -0.02183 1.88521 A22 1.51515 -0.00030 0.00000 -0.02117 -0.02122 1.49393 A23 1.66275 -0.00048 0.00000 -0.00110 -0.00115 1.66160 A24 1.88937 -0.00049 0.00000 -0.00666 -0.00715 1.88222 A25 0.91705 -0.00046 0.00000 0.00288 0.00276 0.91981 A26 1.02689 -0.00022 0.00000 0.00260 0.00241 1.02930 A27 1.02014 -0.00045 0.00000 -0.00574 -0.00608 1.01406 A28 0.95121 -0.00033 0.00000 -0.00417 -0.00421 0.94700 A29 2.07962 0.00106 0.00000 0.00523 0.00457 2.08418 A30 2.10178 -0.00058 0.00000 -0.00570 -0.00580 2.09598 A31 2.14442 0.00071 0.00000 0.00433 0.00437 2.14879 A32 2.01723 -0.00107 0.00000 -0.01291 -0.01269 2.00454 A33 2.06100 0.00077 0.00000 0.02518 0.02507 2.08607 A34 1.44577 0.00003 0.00000 0.02359 0.02370 1.46947 A35 1.57358 -0.00034 0.00000 -0.00273 -0.00274 1.57084 A36 1.48027 0.00021 0.00000 -0.00100 -0.00101 1.47926 A37 0.73891 -0.00002 0.00000 -0.00503 -0.00504 0.73387 A38 1.41239 -0.00124 0.00000 -0.02989 -0.02975 1.38264 A39 0.74920 0.00012 0.00000 0.00420 0.00361 0.75281 A40 0.84344 0.00007 0.00000 0.00661 0.00612 0.84957 A41 2.04654 0.00079 0.00000 0.05589 0.05504 2.10158 A42 1.41634 0.00032 0.00000 -0.00762 -0.00696 1.40938 A43 0.81606 0.00035 0.00000 0.01035 0.01044 0.82649 A44 1.30943 0.00074 0.00000 0.04521 0.04572 1.35515 A45 1.60141 -0.00028 0.00000 0.01517 0.01527 1.61669 A46 2.20370 0.00023 0.00000 0.02924 0.02904 2.23274 A47 2.24344 0.00032 0.00000 0.00568 0.00526 2.24870 A48 1.41721 -0.00003 0.00000 0.01185 0.01199 1.42920 A49 2.00585 -0.00035 0.00000 -0.01641 -0.01838 1.98747 A50 2.10167 -0.00024 0.00000 -0.01268 -0.01520 2.08647 A51 2.06492 0.00019 0.00000 -0.01740 -0.01787 2.04704 A52 1.04352 -0.00040 0.00000 -0.00007 -0.00031 1.04321 A53 2.00034 -0.00032 0.00000 -0.01490 -0.01512 1.98522 A54 1.66894 -0.00011 0.00000 0.00278 0.00273 1.67167 A55 0.97456 -0.00067 0.00000 -0.00858 -0.00871 0.96585 A56 1.62138 -0.00034 0.00000 -0.01069 -0.01021 1.61117 A57 1.90675 -0.00028 0.00000 -0.00401 -0.00459 1.90216 A58 1.88120 -0.00054 0.00000 -0.03176 -0.03185 1.84935 A59 1.47751 -0.00027 0.00000 -0.02559 -0.02559 1.45191 A60 2.06151 0.00022 0.00000 -0.00071 -0.00118 2.06033 A61 2.12898 -0.00038 0.00000 -0.00435 -0.00501 2.12398 A62 2.06423 0.00004 0.00000 -0.00708 -0.00726 2.05698 A63 0.84885 -0.00022 0.00000 -0.00686 -0.00705 0.84180 A64 0.83719 -0.00063 0.00000 -0.00623 -0.00627 0.83092 A65 1.46389 0.00086 0.00000 0.00603 0.00610 1.46999 A66 2.26717 -0.00015 0.00000 -0.00244 -0.00259 2.26459 A67 1.70790 0.00028 0.00000 -0.00189 -0.00175 1.70615 A68 0.74425 -0.00011 0.00000 -0.00529 -0.00529 0.73896 A69 2.12696 0.00017 0.00000 0.01933 0.01915 2.14611 A70 1.54798 -0.00005 0.00000 0.00193 0.00200 1.54998 A71 2.12957 0.00034 0.00000 -0.00125 -0.00113 2.12844 A72 1.49777 -0.00029 0.00000 0.01991 0.01986 1.51763 A73 1.46179 0.00058 0.00000 0.00446 0.00437 1.46616 A74 2.07658 0.00104 0.00000 0.00598 0.00571 2.08229 A75 2.10622 -0.00087 0.00000 -0.00910 -0.00903 2.09719 A76 2.00667 -0.00055 0.00000 -0.00846 -0.00863 1.99804 D1 2.79562 -0.00027 0.00000 -0.06486 -0.06454 2.73109 D2 -0.58465 -0.00107 0.00000 -0.11534 -0.11490 -0.69955 D3 -1.43857 -0.00077 0.00000 -0.10545 -0.10504 -1.54361 D4 -1.82150 -0.00075 0.00000 -0.10509 -0.10453 -1.92603 D5 0.15097 0.00090 0.00000 0.04682 0.04639 0.19736 D6 3.05389 0.00009 0.00000 -0.00365 -0.00398 3.04991 D7 2.19996 0.00040 0.00000 0.00623 0.00588 2.20584 D8 1.81703 0.00041 0.00000 0.00659 0.00639 1.82342 D9 -1.89577 0.00107 0.00000 0.00631 0.00606 -1.88971 D10 1.00715 0.00026 0.00000 -0.04416 -0.04430 0.96284 D11 0.15322 0.00057 0.00000 -0.03428 -0.03444 0.11878 D12 -0.22971 0.00058 0.00000 -0.03392 -0.03393 -0.26364 D13 -2.12180 0.00059 0.00000 0.03215 0.03239 -2.08941 D14 0.78112 -0.00021 0.00000 -0.01832 -0.01797 0.76315 D15 -0.07281 0.00009 0.00000 -0.00844 -0.00811 -0.08092 D16 -0.45574 0.00010 0.00000 -0.00808 -0.00760 -0.46334 D17 -2.95385 -0.00034 0.00000 0.02139 0.02196 -2.93189 D18 2.15405 0.00006 0.00000 0.04433 0.04483 2.19888 D19 -1.95353 -0.00010 0.00000 0.03119 0.03151 -1.92202 D20 -0.85895 -0.00026 0.00000 0.00838 0.00821 -0.85073 D21 -2.03423 0.00014 0.00000 0.03132 0.03108 -2.00315 D22 0.14138 -0.00003 0.00000 0.01818 0.01776 0.15914 D23 -2.71532 0.00003 0.00000 -0.02705 -0.02739 -2.74271 D24 2.39258 0.00043 0.00000 -0.00411 -0.00452 2.38806 D25 -1.71500 0.00027 0.00000 -0.01725 -0.01784 -1.73284 D26 2.53215 0.00013 0.00000 -0.02755 -0.02733 2.50482 D27 1.35687 0.00053 0.00000 -0.00461 -0.00446 1.35240 D28 -2.75071 0.00037 0.00000 -0.01775 -0.01779 -2.76850 D29 -1.86025 -0.00043 0.00000 0.01616 0.01614 -1.84412 D30 0.42591 0.00169 0.00000 0.06139 0.06126 0.48717 D31 3.11851 -0.00003 0.00000 0.02463 0.02449 -3.14019 D32 -1.33646 0.00034 0.00000 0.02188 0.02165 -1.31481 D33 -2.95315 0.00086 0.00000 0.01124 0.01120 -2.94195 D34 -0.26055 -0.00086 0.00000 -0.02553 -0.02557 -0.28612 D35 1.56767 -0.00049 0.00000 -0.02828 -0.02841 1.53926 D36 1.16809 0.00154 0.00000 0.02888 0.02920 1.19729 D37 -2.42250 -0.00018 0.00000 -0.00789 -0.00757 -2.43007 D38 -0.59428 0.00018 0.00000 -0.01064 -0.01041 -0.60469 D39 1.47684 0.00153 0.00000 0.02786 0.02762 1.50446 D40 -2.11374 -0.00019 0.00000 -0.00891 -0.00915 -2.12290 D41 -0.28553 0.00018 0.00000 -0.01165 -0.01199 -0.29752 D42 2.37671 0.00048 0.00000 -0.00811 -0.00847 2.36824 D43 1.33944 0.00052 0.00000 -0.00551 -0.00531 1.33413 D44 2.14121 -0.00011 0.00000 0.04059 0.04087 2.18207 D45 -2.05881 0.00019 0.00000 0.02918 0.02888 -2.02993 D46 -1.72904 0.00049 0.00000 -0.01739 -0.01795 -1.74698 D47 -2.76631 0.00053 0.00000 -0.01479 -0.01478 -2.78109 D48 -1.96454 -0.00010 0.00000 0.03131 0.03139 -1.93315 D49 0.11862 0.00020 0.00000 0.01990 0.01941 0.13803 D50 -2.25466 0.00051 0.00000 -0.02631 -0.02666 -2.28132 D51 2.99125 0.00055 0.00000 -0.02371 -0.02350 2.96775 D52 -2.49016 -0.00008 0.00000 0.02238 0.02268 -2.46749 D53 -0.40700 0.00022 0.00000 0.01098 0.01070 -0.39631 D54 -2.72095 0.00027 0.00000 -0.02475 -0.02505 -2.74600 D55 2.52496 0.00031 0.00000 -0.02215 -0.02189 2.50307 D56 -2.95646 -0.00032 0.00000 0.02395 0.02429 -2.93217 D57 -0.87329 -0.00001 0.00000 0.01254 0.01231 -0.86099 D58 -1.08426 0.00068 0.00000 0.01397 0.01411 -1.07015 D59 1.65061 -0.00017 0.00000 0.01487 0.01433 1.66494 D60 2.66772 0.00009 0.00000 0.01382 0.01342 2.68114 D61 0.14491 -0.00003 0.00000 0.01755 0.01699 0.16190 D62 2.33337 -0.00048 0.00000 0.00956 0.00910 2.34247 D63 -2.46619 -0.00036 0.00000 -0.00634 -0.00632 -2.47251 D64 -1.44908 -0.00010 0.00000 -0.00738 -0.00722 -1.45630 D65 2.31130 -0.00023 0.00000 -0.00365 -0.00366 2.30763 D66 -1.78343 -0.00068 0.00000 -0.01164 -0.01155 -1.79498 D67 1.90970 0.00020 0.00000 -0.00514 -0.00491 1.90479 D68 2.92681 0.00046 0.00000 -0.00619 -0.00582 2.92099 D69 0.40400 0.00034 0.00000 -0.00246 -0.00226 0.40174 D70 2.59246 -0.00011 0.00000 -0.01045 -0.01015 2.58232 D71 2.35158 0.00036 0.00000 -0.00676 -0.00734 2.34424 D72 -2.91449 0.00062 0.00000 -0.00780 -0.00825 -2.92274 D73 0.84588 0.00049 0.00000 -0.00407 -0.00468 0.84120 D74 3.03435 0.00004 0.00000 -0.01206 -0.01257 3.02177 D75 -1.31023 -0.00171 0.00000 -0.02997 -0.03016 -1.34039 D76 2.25926 -0.00016 0.00000 0.00354 0.00333 2.26259 D77 0.42655 0.00051 0.00000 -0.00020 -0.00020 0.42634 D78 0.85034 -0.00063 0.00000 -0.00991 -0.00965 0.84069 D79 -2.15779 0.00017 0.00000 -0.00174 -0.00179 -2.15957 D80 1.14152 -0.00029 0.00000 0.00437 0.00457 1.14609 D81 1.58498 -0.00019 0.00000 -0.00136 -0.00210 1.58288 D82 1.22421 -0.00041 0.00000 0.01571 0.01489 1.23910 D83 -3.00222 -0.00030 0.00000 0.00493 0.00511 -2.99712 D84 -0.21339 0.00028 0.00000 -0.03491 -0.03470 -0.24809 D85 -1.84470 0.00082 0.00000 0.01335 0.01321 -1.83149 D86 1.03834 0.00027 0.00000 -0.04173 -0.04183 0.99651 D87 -0.44479 -0.00013 0.00000 -0.01111 -0.01053 -0.45532 D88 -2.07610 0.00041 0.00000 0.03715 0.03738 -2.03871 D89 0.80694 -0.00015 0.00000 -0.01793 -0.01765 0.78929 D90 -1.84327 -0.00071 0.00000 -0.10653 -0.10585 -1.94912 D91 2.80861 -0.00017 0.00000 -0.05827 -0.05794 2.75067 D92 -0.59154 -0.00073 0.00000 -0.11335 -0.11297 -0.70451 D93 1.81110 0.00027 0.00000 -0.00194 -0.00205 1.80905 D94 0.17979 0.00080 0.00000 0.04631 0.04586 0.22566 D95 3.06283 0.00025 0.00000 -0.00877 -0.00917 3.05365 D96 -0.07185 -0.00002 0.00000 -0.00992 -0.00979 -0.08164 D97 -0.54668 0.00047 0.00000 -0.00660 -0.00639 -0.55307 D98 -0.60485 0.00029 0.00000 -0.00923 -0.00896 -0.61381 D99 1.21647 0.00097 0.00000 0.02220 0.02249 1.23896 D100 -2.39922 -0.00009 0.00000 -0.00747 -0.00723 -2.40645 D101 0.23328 0.00011 0.00000 -0.01001 -0.01047 0.22281 D102 -0.24155 0.00060 0.00000 -0.00669 -0.00706 -0.24861 D103 -0.29972 0.00042 0.00000 -0.00933 -0.00964 -0.30936 D104 1.52160 0.00109 0.00000 0.02210 0.02181 1.54341 D105 -2.09409 0.00003 0.00000 -0.00756 -0.00791 -2.10200 D106 -0.82733 0.00006 0.00000 0.02488 0.02455 -0.80278 D107 -1.30216 0.00055 0.00000 0.02820 0.02796 -1.27421 D108 -1.36033 0.00037 0.00000 0.02556 0.02538 -1.33495 D109 0.46099 0.00104 0.00000 0.05699 0.05683 0.51782 D110 3.12848 -0.00002 0.00000 0.02733 0.02711 -3.12759 D111 2.05531 -0.00047 0.00000 -0.02938 -0.02952 2.02579 D112 1.58048 0.00002 0.00000 -0.02606 -0.02611 1.55437 D113 1.52232 -0.00016 0.00000 -0.02870 -0.02869 1.49363 D114 -2.93955 0.00051 0.00000 0.00273 0.00276 -2.93679 D115 -0.27206 -0.00055 0.00000 -0.02693 -0.02696 -0.29902 Item Value Threshold Converged? Maximum Force 0.003768 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.072809 0.001800 NO RMS Displacement 0.013359 0.001200 NO Predicted change in Energy=-1.378156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260902 0.649610 0.049952 2 1 0 0.073447 -0.290879 -0.346256 3 1 0 -1.326922 0.788912 -0.004124 4 6 0 0.543990 1.780487 -0.081320 5 1 0 0.073119 2.747351 -0.043449 6 6 0 1.903218 1.728468 0.077445 7 1 0 2.424265 0.815166 -0.136732 8 1 0 2.492718 2.620556 -0.029740 9 6 0 -0.015679 0.093472 2.010352 10 1 0 -0.695739 0.818351 2.417740 11 1 0 -0.410721 -0.907538 1.983257 12 6 0 1.354354 0.234572 2.232380 13 1 0 1.972778 -0.642551 2.153215 14 6 0 1.969382 1.458197 2.183558 15 1 0 1.412127 2.337654 2.447783 16 1 0 3.028825 1.536852 2.345840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073913 0.000000 3 H 1.076442 1.801120 0.000000 4 C 1.394261 2.140598 2.118842 0.000000 5 H 2.126219 3.053282 2.407726 1.076094 0.000000 6 C 2.418285 2.757779 3.364999 1.369457 2.098094 7 H 2.696734 2.606449 3.753621 2.114320 3.044655 8 H 3.387241 3.798619 4.236180 2.122715 2.422958 9 C 2.052459 2.389408 2.502220 2.744875 3.356941 10 H 2.413292 3.075990 2.502935 2.950921 3.220191 11 H 2.486931 2.457910 2.768944 3.521283 4.207119 12 C 2.746688 2.926805 3.535319 2.898233 3.624226 13 H 3.329072 3.158875 4.194189 3.592450 4.463795 14 C 3.190651 3.613004 4.012420 2.695420 3.196449 15 H 3.376108 4.062992 3.989089 2.731384 2.857801 16 H 4.108600 4.395707 5.005424 3.482078 3.988759 6 7 8 9 10 6 C 0.000000 7 H 1.073072 0.000000 8 H 1.074626 1.809853 0.000000 9 C 3.176712 3.329284 4.103679 0.000000 10 H 3.613844 4.032339 4.405038 1.074196 0.000000 11 H 3.991862 3.936904 4.992952 1.076483 1.802416 12 C 2.678940 2.663549 3.479365 1.395060 2.139634 13 H 3.152045 2.751843 3.960240 2.125112 3.053718 14 C 2.124414 2.450338 2.554143 2.415148 2.750839 15 H 2.496153 3.165772 2.717689 2.695612 2.598515 16 H 2.539551 2.655087 2.665559 3.385985 3.793914 11 12 13 14 15 11 H 0.000000 12 C 2.117065 0.000000 13 H 2.404199 1.076132 0.000000 14 C 3.361803 1.370366 2.100970 0.000000 15 H 3.750977 2.114874 3.046756 1.074148 0.000000 16 H 4.235208 2.124302 2.429431 1.074681 1.807039 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 -1.060825 -1.184110 -0.157326 2 1 0 -0.986738 -1.393108 -1.208098 3 1 0 -1.402175 -2.020248 0.428405 4 6 0 -1.423820 0.092533 0.269734 5 1 0 -1.860526 0.196924 1.247676 6 6 0 -0.955261 1.224829 -0.341634 7 1 0 -0.685828 1.190216 -1.379753 8 1 0 -1.255110 2.193155 0.015094 9 6 0 0.965255 -1.254785 0.162982 10 1 0 0.904609 -1.453142 1.216962 11 1 0 1.229375 -2.115068 -0.427752 12 6 0 1.420253 -0.011946 -0.278063 13 1 0 1.819275 0.056127 -1.275163 14 6 0 1.053562 1.151822 0.345704 15 1 0 0.833691 1.138157 1.397019 16 1 0 1.408442 2.096928 -0.022772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877401 3.8854804 2.4191140 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 230.3444364587 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) = -231.616702003 A.U. after 12 cycles Convg = 0.6685D-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 -0.000270445 -0.009371039 0.013910347 2 1 0.001473668 0.000620968 -0.001025062 3 1 0.000076810 -0.001763803 -0.000850371 4 6 -0.000773713 0.006272099 -0.002246447 5 1 -0.000850271 -0.000420201 0.001902212 6 6 0.001636172 0.000174171 -0.005200187 7 1 0.001200246 0.000948122 0.000307044 8 1 0.000183691 0.000280381 0.001664077 9 6 -0.007115674 0.003098094 -0.012481799 10 1 0.000903177 0.001183543 -0.000087751 11 1 -0.001921177 0.000977408 0.001307634 12 6 0.003484457 -0.002302747 0.001224093 13 1 -0.000369311 -0.000222845 -0.001195369 14 6 0.001010940 0.000170493 0.007254495 15 1 0.000810134 0.000649171 -0.003051697 16 1 0.000521296 -0.000293816 -0.001431219 ------------------------------------------------------------------- Cartesian Forces: Max 0.013910347 RMS 0.003777792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004255568 RMS 0.000742501 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01623 0.00898 0.01648 0.02466 0.02769 Eigenvalues --- 0.02999 0.03150 0.03364 0.03629 0.03804 Eigenvalues --- 0.04131 0.04426 0.04544 0.04766 0.05187 Eigenvalues --- 0.05311 0.05748 0.05967 0.06041 0.06257 Eigenvalues --- 0.07004 0.07660 0.07942 0.09466 0.10043 Eigenvalues --- 0.10638 0.11045 0.13473 0.19376 0.20822 Eigenvalues --- 0.24870 0.26507 0.26832 0.27850 0.28212 Eigenvalues --- 0.29609 0.30047 0.31047 0.36142 0.37228 Eigenvalues --- 0.37230 0.37585 Eigenvectors required to have negative eigenvalues: R19 R4 R6 R10 D90 1 0.22617 -0.22435 -0.18002 -0.17745 -0.17515 D4 D3 R14 R9 R24 1 -0.17366 -0.17327 0.16011 0.15679 0.15314 RFO step: Lambda0=5.359043169D-04 Lambda=-1.48865060D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286665 RMS(Int)= 0.00030385 Iteration 2 RMS(Cart)= 0.00016706 RMS(Int)= 0.00017645 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02940 0.00005 0.00000 0.00194 0.00220 2.03160 R2 2.03418 0.00121 0.00000 0.00059 0.00069 2.03487 R3 2.63477 0.00426 0.00000 0.00126 0.00132 2.63609 R4 3.87859 -0.00345 0.00000 -0.04004 -0.04011 3.83847 R5 4.56046 -0.00175 0.00000 0.00209 0.00212 4.56258 R6 4.69962 -0.00202 0.00000 -0.03263 -0.03259 4.66703 R7 5.19049 -0.00018 0.00000 -0.03219 -0.03242 5.15806 R8 4.51533 -0.00118 0.00000 0.01643 0.01640 4.53173 R9 5.53086 0.00036 0.00000 -0.01305 -0.01299 5.51786 R10 4.72851 -0.00231 0.00000 -0.03290 -0.03287 4.69564 R11 2.03352 0.00006 0.00000 -0.00056 -0.00056 2.03296 R12 2.58790 0.00177 0.00000 0.00978 0.01011 2.59800 R13 5.18706 0.00040 0.00000 -0.03177 -0.03196 5.15510 R14 5.57643 0.00036 0.00000 -0.02730 -0.02724 5.54919 R15 5.09361 0.00098 0.00000 -0.01504 -0.01516 5.07844 R16 5.16157 -0.00021 0.00000 0.03885 0.03883 5.20040 R17 2.02781 0.00030 0.00000 0.00056 0.00093 2.02874 R18 2.03075 0.00003 0.00000 0.00053 0.00060 2.03135 R19 4.01456 0.00072 0.00000 -0.07100 -0.07116 3.94340 R20 4.71705 -0.00033 0.00000 -0.03335 -0.03342 4.68362 R21 4.79906 0.00004 0.00000 -0.04788 -0.04782 4.75123 R22 5.03338 0.00100 0.00000 0.04745 0.04740 5.08078 R23 4.63047 0.00052 0.00000 -0.01132 -0.01149 4.61898 R24 4.82663 0.00010 0.00000 -0.06091 -0.06093 4.76570 R25 2.02994 0.00006 0.00000 0.00147 0.00160 2.03154 R26 2.03426 0.00112 0.00000 0.00018 0.00029 2.03454 R27 2.63628 0.00358 0.00000 0.00035 0.00050 2.63679 R28 2.03360 0.00006 0.00000 -0.00048 -0.00048 2.03312 R29 2.58962 0.00135 0.00000 0.00809 0.00811 2.59773 R30 2.02984 0.00025 0.00000 0.00035 0.00053 2.03038 R31 2.03085 0.00019 0.00000 0.00110 0.00112 2.03197 A1 1.98572 0.00035 0.00000 -0.00747 -0.00759 1.97813 A2 2.08962 -0.00110 0.00000 -0.01032 -0.01063 2.07899 A3 2.07067 0.00155 0.00000 0.03489 0.03473 2.10540 A4 1.32557 0.00112 0.00000 0.03666 0.03689 1.36246 A5 2.05105 -0.00004 0.00000 -0.00098 -0.00107 2.04998 A6 1.43215 0.00027 0.00000 0.01321 0.01339 1.44554 A7 1.63125 -0.00038 0.00000 -0.01377 -0.01363 1.61762 A8 2.26771 0.00085 0.00000 0.01054 0.01033 2.27803 A9 2.23423 0.00075 0.00000 0.00910 0.00874 2.24296 A10 1.42820 -0.00022 0.00000 0.00960 0.00966 1.43785 A11 0.75276 0.00060 0.00000 0.00170 0.00171 0.75447 A12 0.84590 0.00063 0.00000 0.00163 0.00164 0.84754 A13 0.82729 0.00109 0.00000 0.00605 0.00614 0.83343 A14 2.06331 -0.00004 0.00000 0.00158 0.00144 2.06475 A15 2.13087 -0.00023 0.00000 -0.01276 -0.01307 2.11780 A16 1.70035 -0.00037 0.00000 -0.00672 -0.00695 1.69339 A17 1.83564 -0.00009 0.00000 0.00062 0.00018 1.83582 A18 2.05370 0.00016 0.00000 0.00287 0.00280 2.05651 A19 2.02215 -0.00039 0.00000 -0.02060 -0.02057 2.00157 A20 1.65019 -0.00041 0.00000 -0.02325 -0.02318 1.62701 A21 1.88521 -0.00005 0.00000 -0.00122 -0.00117 1.88404 A22 1.49393 -0.00015 0.00000 -0.00155 -0.00131 1.49262 A23 1.66160 0.00080 0.00000 -0.00662 -0.00686 1.65474 A24 1.88222 0.00053 0.00000 -0.01502 -0.01531 1.86691 A25 0.91981 0.00080 0.00000 0.00439 0.00441 0.92422 A26 1.02930 0.00092 0.00000 0.00224 0.00219 1.03149 A27 1.01406 0.00048 0.00000 0.00217 0.00214 1.01620 A28 0.94700 0.00067 0.00000 -0.00029 -0.00037 0.94664 A29 2.08418 0.00020 0.00000 -0.00433 -0.00504 2.07914 A30 2.09598 0.00020 0.00000 -0.00775 -0.00794 2.08803 A31 2.14879 -0.00029 0.00000 0.02542 0.02527 2.17405 A32 2.00454 0.00000 0.00000 -0.01201 -0.01260 1.99194 A33 2.08607 -0.00002 0.00000 0.03287 0.03274 2.11881 A34 1.46947 -0.00025 0.00000 0.01386 0.01394 1.48341 A35 1.57084 -0.00053 0.00000 -0.01008 -0.01003 1.56081 A36 1.47926 -0.00034 0.00000 0.00784 0.00792 1.48718 A37 0.73387 0.00010 0.00000 0.00492 0.00488 0.73874 A38 1.38264 0.00017 0.00000 -0.03573 -0.03581 1.34683 A39 0.75281 0.00065 0.00000 0.00059 0.00055 0.75336 A40 0.84957 0.00062 0.00000 0.00087 0.00081 0.85037 A41 2.10158 0.00118 0.00000 0.02603 0.02575 2.12732 A42 1.40938 0.00059 0.00000 0.01485 0.01504 1.42442 A43 0.82649 0.00116 0.00000 0.00581 0.00587 0.83237 A44 1.35515 0.00070 0.00000 0.02889 0.02913 1.38427 A45 1.61669 -0.00021 0.00000 -0.01344 -0.01330 1.60339 A46 2.23274 0.00072 0.00000 0.00878 0.00839 2.24113 A47 2.24870 0.00116 0.00000 0.01143 0.01115 2.25985 A48 1.42920 -0.00033 0.00000 0.00957 0.00961 1.43881 A49 1.98747 0.00016 0.00000 -0.00588 -0.00588 1.98159 A50 2.08647 -0.00096 0.00000 -0.00961 -0.00975 2.07672 A51 2.04704 0.00009 0.00000 0.00073 0.00060 2.04764 A52 1.04321 0.00091 0.00000 -0.00120 -0.00123 1.04198 A53 1.98522 -0.00021 0.00000 -0.01533 -0.01535 1.96986 A54 1.67167 0.00083 0.00000 -0.00125 -0.00145 1.67022 A55 0.96585 0.00058 0.00000 -0.00605 -0.00609 0.95976 A56 1.61117 -0.00025 0.00000 -0.01757 -0.01752 1.59365 A57 1.90216 0.00045 0.00000 -0.01196 -0.01230 1.88986 A58 1.84935 0.00003 0.00000 -0.00335 -0.00365 1.84570 A59 1.45191 0.00000 0.00000 0.00136 0.00147 1.45339 A60 2.06033 -0.00007 0.00000 0.00343 0.00328 2.06361 A61 2.12398 0.00000 0.00000 -0.00643 -0.00662 2.11736 A62 2.05698 0.00002 0.00000 -0.00396 -0.00396 2.05302 A63 0.84180 0.00032 0.00000 0.00349 0.00347 0.84526 A64 0.83092 0.00030 0.00000 0.00629 0.00633 0.83725 A65 1.46999 -0.00025 0.00000 0.00252 0.00253 1.47252 A66 2.26459 -0.00011 0.00000 0.01360 0.01349 2.27807 A67 1.70615 -0.00007 0.00000 0.01434 0.01421 1.72036 A68 0.73896 0.00002 0.00000 0.00371 0.00360 0.74256 A69 2.14611 -0.00061 0.00000 0.01887 0.01855 2.16466 A70 1.54998 -0.00049 0.00000 -0.00373 -0.00350 1.54648 A71 2.12844 -0.00003 0.00000 0.02122 0.02110 2.14954 A72 1.51763 -0.00076 0.00000 0.00347 0.00346 1.52108 A73 1.46616 -0.00039 0.00000 0.01389 0.01403 1.48019 A74 2.08229 0.00042 0.00000 -0.00063 -0.00103 2.08126 A75 2.09719 0.00014 0.00000 -0.01142 -0.01150 2.08568 A76 1.99804 -0.00002 0.00000 -0.00801 -0.00848 1.98956 D1 2.73109 -0.00011 0.00000 0.00004 0.00019 2.73127 D2 -0.69955 -0.00055 0.00000 -0.03258 -0.03240 -0.73194 D3 -1.54361 -0.00044 0.00000 -0.00518 -0.00518 -1.54880 D4 -1.92603 -0.00035 0.00000 -0.00096 -0.00082 -1.92686 D5 0.19736 0.00114 0.00000 0.03518 0.03512 0.23248 D6 3.04991 0.00070 0.00000 0.00256 0.00254 3.05245 D7 2.20584 0.00082 0.00000 0.02995 0.02975 2.23560 D8 1.82342 0.00091 0.00000 0.03418 0.03411 1.85754 D9 -1.88971 0.00105 0.00000 0.04948 0.04973 -1.83998 D10 0.96284 0.00060 0.00000 0.01685 0.01715 0.97999 D11 0.11878 0.00072 0.00000 0.04425 0.04436 0.16313 D12 -0.26364 0.00081 0.00000 0.04848 0.04872 -0.21493 D13 -2.08941 0.00030 0.00000 0.01780 0.01791 -2.07150 D14 0.76315 -0.00014 0.00000 -0.01482 -0.01467 0.74847 D15 -0.08092 -0.00003 0.00000 0.01258 0.01254 -0.06838 D16 -0.46334 0.00006 0.00000 0.01680 0.01690 -0.44644 D17 -2.93189 0.00044 0.00000 -0.01053 -0.01053 -2.94242 D18 2.19888 -0.00041 0.00000 -0.02430 -0.02431 2.17457 D19 -1.92202 0.00002 0.00000 -0.03607 -0.03599 -1.95801 D20 -0.85073 0.00045 0.00000 -0.00020 -0.00004 -0.85077 D21 -2.00315 -0.00040 0.00000 -0.01396 -0.01382 -2.01697 D22 0.15914 0.00003 0.00000 -0.02574 -0.02550 0.13363 D23 -2.74271 0.00090 0.00000 0.02967 0.02958 -2.71313 D24 2.38806 0.00005 0.00000 0.01591 0.01580 2.40386 D25 -1.73284 0.00048 0.00000 0.00413 0.00412 -1.72872 D26 2.50482 0.00091 0.00000 0.03104 0.03099 2.53581 D27 1.35240 0.00006 0.00000 0.01728 0.01721 1.36961 D28 -2.76850 0.00048 0.00000 0.00550 0.00553 -2.76297 D29 -1.84412 -0.00106 0.00000 -0.03036 -0.03027 -1.87439 D30 0.48717 -0.00006 0.00000 0.06347 0.06342 0.55059 D31 -3.14019 0.00089 0.00000 0.00463 0.00469 -3.13549 D32 -1.31481 0.00035 0.00000 0.02890 0.02896 -1.28585 D33 -2.94195 -0.00053 0.00000 0.03083 0.03079 -2.91116 D34 -0.28612 0.00042 0.00000 -0.02801 -0.02794 -0.31406 D35 1.53926 -0.00012 0.00000 -0.00374 -0.00367 1.53558 D36 1.19729 -0.00067 0.00000 0.05909 0.05911 1.25640 D37 -2.43007 0.00028 0.00000 0.00024 0.00038 -2.42969 D38 -0.60469 -0.00026 0.00000 0.02451 0.02464 -0.58005 D39 1.50446 -0.00044 0.00000 0.06745 0.06729 1.57175 D40 -2.12290 0.00051 0.00000 0.00860 0.00856 -2.11434 D41 -0.29752 -0.00003 0.00000 0.03287 0.03282 -0.26470 D42 2.36824 0.00007 0.00000 0.01542 0.01530 2.38354 D43 1.33413 0.00003 0.00000 0.01781 0.01775 1.35188 D44 2.18207 -0.00050 0.00000 -0.02465 -0.02464 2.15744 D45 -2.02993 -0.00034 0.00000 -0.01248 -0.01235 -2.04228 D46 -1.74698 0.00061 0.00000 0.00551 0.00561 -1.74138 D47 -2.78109 0.00057 0.00000 0.00789 0.00805 -2.77304 D48 -1.93315 0.00003 0.00000 -0.03456 -0.03433 -1.96748 D49 0.13803 0.00019 0.00000 -0.02240 -0.02205 0.11599 D50 -2.28132 0.00064 0.00000 0.03082 0.03057 -2.25076 D51 2.96775 0.00060 0.00000 0.03320 0.03301 3.00076 D52 -2.46749 0.00007 0.00000 -0.00925 -0.00938 -2.47686 D53 -0.39631 0.00023 0.00000 0.00292 0.00291 -0.39339 D54 -2.74600 0.00092 0.00000 0.03270 0.03253 -2.71347 D55 2.50307 0.00088 0.00000 0.03509 0.03497 2.53805 D56 -2.93217 0.00035 0.00000 -0.00737 -0.00741 -2.93957 D57 -0.86099 0.00051 0.00000 0.00480 0.00488 -0.85611 D58 -1.07015 0.00162 0.00000 0.03751 0.03730 -1.03285 D59 1.66494 0.00018 0.00000 0.00151 0.00185 1.66679 D60 2.68114 -0.00011 0.00000 0.00198 0.00216 2.68330 D61 0.16190 -0.00003 0.00000 -0.02667 -0.02635 0.13554 D62 2.34247 -0.00013 0.00000 -0.03381 -0.03365 2.30882 D63 -2.47251 -0.00006 0.00000 -0.00034 -0.00023 -2.47273 D64 -1.45630 -0.00035 0.00000 0.00012 0.00008 -1.45623 D65 2.30763 -0.00028 0.00000 -0.02852 -0.02843 2.27920 D66 -1.79498 -0.00037 0.00000 -0.03566 -0.03573 -1.83070 D67 1.90479 0.00033 0.00000 0.02441 0.02446 1.92925 D68 2.92099 0.00004 0.00000 0.02488 0.02476 2.94575 D69 0.40174 0.00011 0.00000 -0.00376 -0.00374 0.39800 D70 2.58232 0.00002 0.00000 -0.01090 -0.01104 2.57128 D71 2.34424 0.00022 0.00000 0.02687 0.02696 2.37120 D72 -2.92274 -0.00007 0.00000 0.02734 0.02726 -2.89548 D73 0.84120 0.00000 0.00000 -0.00130 -0.00124 0.83996 D74 3.02177 -0.00009 0.00000 -0.00844 -0.00854 3.01323 D75 -1.34039 0.00070 0.00000 -0.03242 -0.03218 -1.37257 D76 2.26259 -0.00025 0.00000 0.02246 0.02235 2.28494 D77 0.42634 0.00045 0.00000 0.02341 0.02416 0.45050 D78 0.84069 0.00025 0.00000 0.00495 0.00494 0.84563 D79 -2.15957 0.00050 0.00000 0.01842 0.01813 -2.14144 D80 1.14609 0.00042 0.00000 0.01378 0.01390 1.16000 D81 1.58288 0.00011 0.00000 0.01530 0.01545 1.59833 D82 1.23910 -0.00025 0.00000 -0.00995 -0.00974 1.22936 D83 -2.99712 -0.00032 0.00000 -0.00607 -0.00600 -3.00311 D84 -0.24809 0.00064 0.00000 0.04371 0.04391 -0.20419 D85 -1.83149 0.00064 0.00000 0.04291 0.04320 -1.78829 D86 0.99651 0.00042 0.00000 0.01693 0.01712 1.01363 D87 -0.45532 -0.00005 0.00000 0.01300 0.01306 -0.44225 D88 -2.03871 -0.00005 0.00000 0.01220 0.01235 -2.02636 D89 0.78929 -0.00027 0.00000 -0.01379 -0.01373 0.77556 D90 -1.94912 -0.00002 0.00000 0.00458 0.00464 -1.94447 D91 2.75067 -0.00001 0.00000 0.00378 0.00393 2.75460 D92 -0.70451 -0.00024 0.00000 -0.02221 -0.02215 -0.72666 D93 1.80905 0.00112 0.00000 0.03162 0.03147 1.84052 D94 0.22566 0.00113 0.00000 0.03082 0.03076 0.25642 D95 3.05365 0.00090 0.00000 0.00483 0.00468 3.05834 D96 -0.08164 -0.00013 0.00000 0.01275 0.01271 -0.06894 D97 -0.55307 -0.00039 0.00000 0.01611 0.01617 -0.53690 D98 -0.61381 -0.00034 0.00000 0.02508 0.02532 -0.58848 D99 1.23896 -0.00108 0.00000 0.04569 0.04578 1.28474 D100 -2.40645 0.00012 0.00000 -0.00105 -0.00085 -2.40731 D101 0.22281 0.00020 0.00000 0.02258 0.02230 0.24511 D102 -0.24861 -0.00007 0.00000 0.02594 0.02576 -0.22285 D103 -0.30936 -0.00001 0.00000 0.03491 0.03491 -0.27444 D104 1.54341 -0.00076 0.00000 0.05552 0.05537 1.59878 D105 -2.10200 0.00045 0.00000 0.00878 0.00874 -2.09326 D106 -0.80278 0.00042 0.00000 0.01630 0.01624 -0.78655 D107 -1.27421 0.00015 0.00000 0.01966 0.01970 -1.25451 D108 -1.33495 0.00021 0.00000 0.02863 0.02885 -1.30609 D109 0.51782 -0.00054 0.00000 0.04924 0.04931 0.56713 D110 -3.12759 0.00067 0.00000 0.00250 0.00268 -3.12492 D111 2.02579 0.00018 0.00000 -0.00837 -0.00844 2.01735 D112 1.55437 -0.00008 0.00000 -0.00500 -0.00498 1.54939 D113 1.49363 -0.00003 0.00000 0.00396 0.00418 1.49780 D114 -2.93679 -0.00077 0.00000 0.02457 0.02463 -2.91216 D115 -0.29902 0.00043 0.00000 -0.02217 -0.02200 -0.32102 Item Value Threshold Converged? Maximum Force 0.004256 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.066562 0.001800 NO RMS Displacement 0.012830 0.001200 NO Predicted change in Energy=-5.290165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250393 0.632840 0.054995 2 1 0 0.101522 -0.296566 -0.355068 3 1 0 -1.317990 0.753689 -0.016711 4 6 0 0.536902 1.776289 -0.081386 5 1 0 0.054500 2.736584 -0.031803 6 6 0 1.899101 1.732267 0.099071 7 1 0 2.430982 0.834700 -0.153936 8 1 0 2.478700 2.631303 -0.007255 9 6 0 -0.024148 0.110581 2.004858 10 1 0 -0.689272 0.846343 2.419567 11 1 0 -0.435810 -0.884194 1.994990 12 6 0 1.347012 0.234033 2.232053 13 1 0 1.958557 -0.646954 2.146080 14 6 0 1.975114 1.455017 2.165931 15 1 0 1.437499 2.338383 2.457533 16 1 0 3.035986 1.514366 2.330984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075078 0.000000 3 H 1.076805 1.797925 0.000000 4 C 1.394959 2.135694 2.119084 0.000000 5 H 2.127494 3.050690 2.411603 1.075795 0.000000 6 C 2.414748 2.748399 3.364624 1.374805 2.104361 7 H 2.697067 2.597423 3.752357 2.116458 3.046267 8 H 3.383147 3.787397 4.235609 2.122999 2.426610 9 C 2.031233 2.398086 2.484825 2.727962 3.324163 10 H 2.414415 3.103256 2.517800 2.936507 3.183617 11 H 2.469687 2.481291 2.740044 3.512219 4.178316 12 C 2.729530 2.919928 3.525509 2.896003 3.613640 13 H 3.299995 3.134819 4.168359 3.585361 4.451622 14 C 3.175674 3.596363 4.012520 2.687397 3.187664 15 H 3.395592 4.079034 4.028133 2.751933 2.875420 16 H 4.093593 4.370977 5.004739 3.483326 3.995728 6 7 8 9 10 6 C 0.000000 7 H 1.073562 0.000000 8 H 1.074946 1.803212 0.000000 9 C 3.156069 3.348493 4.082510 0.000000 10 H 3.587372 4.044631 4.371682 1.075044 0.000000 11 H 3.986501 3.973787 4.986189 1.076635 1.799797 12 C 2.664417 2.688631 3.470177 1.395327 2.134605 13 H 3.139183 2.776429 3.956561 2.127186 3.052168 14 C 2.086757 2.444257 2.521901 2.414642 2.744771 15 H 2.478466 3.172986 2.691669 2.702670 2.598226 16 H 2.514245 2.646281 2.650562 3.382512 3.785717 11 12 13 14 15 11 H 0.000000 12 C 2.117802 0.000000 13 H 2.410831 1.075880 0.000000 14 C 3.363582 1.374658 2.102130 0.000000 15 H 3.756093 2.118329 3.046431 1.074428 0.000000 16 H 4.233126 2.121715 2.422055 1.075275 1.802825 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 -1.078161 -1.155363 -0.171333 2 1 0 -1.023043 -1.345637 -1.228002 3 1 0 -1.449694 -1.993040 0.394148 4 6 0 -1.421051 0.122288 0.271322 5 1 0 -1.843534 0.224850 1.255357 6 6 0 -0.906969 1.248274 -0.326977 7 1 0 -0.677853 1.224515 -1.375537 8 1 0 -1.185474 2.219466 0.040079 9 6 0 0.919426 -1.275911 0.176550 10 1 0 0.861434 -1.453888 1.235172 11 1 0 1.169616 -2.154003 -0.393979 12 6 0 1.417020 -0.053932 -0.277438 13 1 0 1.809898 -0.004347 -1.277791 14 6 0 1.069912 1.129114 0.330513 15 1 0 0.879218 1.139789 1.387829 16 1 0 1.458370 2.055484 -0.053097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926772 3.9341131 2.4371102 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 230.8087332858 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) = -231.617373393 A.U. after 11 cycles Convg = 0.9228D-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 -0.001102799 -0.006696989 0.008721062 2 1 0.001458934 0.000154936 0.001295880 3 1 0.000028035 -0.001496240 -0.000267722 4 6 -0.000086817 0.004440577 0.000918001 5 1 -0.000676297 -0.000230907 0.001649886 6 6 0.001275255 0.002097537 -0.007276681 7 1 0.000860692 0.000084682 0.001938475 8 1 0.000187116 0.000649894 0.001811524 9 6 -0.005527093 0.001301447 -0.008324053 10 1 0.000585313 0.001379817 -0.001776446 11 1 -0.001607384 0.000750015 0.000866692 12 6 0.002621258 -0.001900812 -0.000733197 13 1 -0.000600243 -0.000595638 -0.000955109 14 6 0.001887678 -0.000652007 0.007759669 15 1 0.000113438 0.000733000 -0.003855472 16 1 0.000582913 -0.000019311 -0.001772511 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721062 RMS 0.002978628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003706462 RMS 0.000638060 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01077 0.00651 0.01634 0.02462 0.02713 Eigenvalues --- 0.03038 0.03143 0.03367 0.03664 0.03802 Eigenvalues --- 0.04127 0.04427 0.04604 0.04755 0.05100 Eigenvalues --- 0.05237 0.05769 0.05894 0.05939 0.06239 Eigenvalues --- 0.07049 0.07616 0.07883 0.09377 0.10060 Eigenvalues --- 0.10674 0.11038 0.13488 0.19425 0.20677 Eigenvalues --- 0.24604 0.26257 0.26723 0.27865 0.28108 Eigenvalues --- 0.29527 0.29879 0.30896 0.35978 0.37213 Eigenvalues --- 0.37230 0.37403 Eigenvectors required to have negative eigenvalues: R4 R6 D90 D3 D4 1 -0.25103 -0.20710 -0.20513 -0.20218 -0.20146 R9 R10 D92 R14 R19 1 0.19519 -0.19497 -0.18834 0.18680 0.18160 RFO step: Lambda0=2.822827066D-04 Lambda=-1.28891293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01464891 RMS(Int)= 0.00031816 Iteration 2 RMS(Cart)= 0.00017280 RMS(Int)= 0.00017205 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03160 0.00011 0.00000 0.00056 0.00070 2.03230 R2 2.03487 0.00093 0.00000 -0.00053 -0.00046 2.03441 R3 2.63609 0.00371 0.00000 0.00083 0.00102 2.63711 R4 3.83847 -0.00255 0.00000 -0.04214 -0.04221 3.79626 R5 4.56258 -0.00179 0.00000 -0.03138 -0.03125 4.53133 R6 4.66703 -0.00149 0.00000 -0.03461 -0.03451 4.63252 R7 5.15806 -0.00004 0.00000 -0.03862 -0.03885 5.11921 R8 4.53173 -0.00140 0.00000 -0.01709 -0.01701 4.51471 R9 5.51786 -0.00017 0.00000 -0.05155 -0.05162 5.46624 R10 4.69564 -0.00183 0.00000 -0.04277 -0.04272 4.65292 R11 2.03296 0.00017 0.00000 0.00021 0.00021 2.03317 R12 2.59800 0.00131 0.00000 0.01518 0.01554 2.61354 R13 5.15510 0.00060 0.00000 -0.03236 -0.03257 5.12253 R14 5.54919 -0.00003 0.00000 -0.06292 -0.06304 5.48615 R15 5.07844 0.00078 0.00000 -0.01184 -0.01205 5.06639 R16 5.20040 -0.00062 0.00000 0.00777 0.00785 5.20825 R17 2.02874 0.00063 0.00000 0.00127 0.00131 2.03004 R18 2.03135 0.00012 0.00000 0.00102 0.00112 2.03247 R19 3.94340 0.00083 0.00000 -0.05609 -0.05629 3.88711 R20 4.68362 -0.00046 0.00000 -0.05444 -0.05446 4.62916 R21 4.75123 0.00001 0.00000 -0.04665 -0.04663 4.70460 R22 5.08078 0.00076 0.00000 0.04008 0.04010 5.12088 R23 4.61898 0.00021 0.00000 -0.03255 -0.03272 4.58625 R24 4.76570 0.00025 0.00000 -0.05627 -0.05623 4.70948 R25 2.03154 0.00015 0.00000 0.00028 0.00042 2.03196 R26 2.03454 0.00086 0.00000 -0.00084 -0.00078 2.03377 R27 2.63679 0.00299 0.00000 -0.00077 -0.00054 2.63625 R28 2.03312 0.00022 0.00000 0.00062 0.00062 2.03374 R29 2.59773 0.00158 0.00000 0.01763 0.01783 2.61556 R30 2.03038 0.00041 0.00000 0.00053 0.00056 2.03094 R31 2.03197 0.00020 0.00000 0.00095 0.00105 2.03303 A1 1.97813 0.00028 0.00000 -0.00366 -0.00359 1.97454 A2 2.07899 -0.00065 0.00000 -0.00473 -0.00477 2.07421 A3 2.10540 0.00089 0.00000 0.02184 0.02163 2.12703 A4 1.36246 0.00051 0.00000 0.02134 0.02157 1.38403 A5 2.04998 0.00004 0.00000 0.00146 0.00143 2.05141 A6 1.44554 0.00006 0.00000 0.00821 0.00850 1.45404 A7 1.61762 -0.00039 0.00000 -0.01988 -0.01971 1.59792 A8 2.27803 0.00062 0.00000 0.00684 0.00657 2.28461 A9 2.24296 0.00051 0.00000 0.00979 0.00926 2.25222 A10 1.43785 -0.00026 0.00000 0.01121 0.01122 1.44908 A11 0.75447 0.00053 0.00000 0.00553 0.00563 0.76010 A12 0.84754 0.00061 0.00000 0.00520 0.00534 0.85288 A13 0.83343 0.00089 0.00000 0.00702 0.00712 0.84055 A14 2.06475 -0.00012 0.00000 0.00228 0.00209 2.06684 A15 2.11780 0.00010 0.00000 -0.00701 -0.00724 2.11056 A16 1.69339 -0.00017 0.00000 -0.00666 -0.00685 1.68655 A17 1.83582 0.00005 0.00000 0.00312 0.00275 1.83857 A18 2.05651 -0.00004 0.00000 -0.00263 -0.00255 2.05395 A19 2.00157 -0.00034 0.00000 -0.02049 -0.02048 1.98109 A20 1.62701 -0.00038 0.00000 -0.02526 -0.02523 1.60178 A21 1.88404 -0.00005 0.00000 -0.00008 -0.00003 1.88401 A22 1.49262 -0.00018 0.00000 -0.00177 -0.00159 1.49103 A23 1.65474 0.00091 0.00000 0.00222 0.00201 1.65675 A24 1.86691 0.00074 0.00000 -0.00406 -0.00435 1.86256 A25 0.92422 0.00075 0.00000 0.00642 0.00651 0.93073 A26 1.03149 0.00085 0.00000 0.00608 0.00615 1.03764 A27 1.01620 0.00057 0.00000 0.00727 0.00733 1.02352 A28 0.94664 0.00070 0.00000 0.00552 0.00556 0.95219 A29 2.07914 0.00001 0.00000 -0.00177 -0.00175 2.07739 A30 2.08803 0.00043 0.00000 -0.00354 -0.00341 2.08463 A31 2.17405 -0.00030 0.00000 0.01933 0.01905 2.19311 A32 1.99194 0.00020 0.00000 -0.00519 -0.00552 1.98642 A33 2.11881 -0.00030 0.00000 0.01599 0.01576 2.13458 A34 1.48341 -0.00047 0.00000 -0.00493 -0.00496 1.47844 A35 1.56081 -0.00047 0.00000 -0.01801 -0.01796 1.54285 A36 1.48718 -0.00041 0.00000 0.00307 0.00316 1.49034 A37 0.73874 0.00018 0.00000 0.00789 0.00796 0.74670 A38 1.34683 0.00045 0.00000 -0.02106 -0.02118 1.32565 A39 0.75336 0.00056 0.00000 0.00443 0.00449 0.75786 A40 0.85037 0.00063 0.00000 0.00411 0.00420 0.85457 A41 2.12732 0.00061 0.00000 0.01222 0.01188 2.13921 A42 1.42442 0.00036 0.00000 0.01371 0.01395 1.43837 A43 0.83237 0.00098 0.00000 0.00699 0.00711 0.83948 A44 1.38427 0.00021 0.00000 0.01323 0.01356 1.39783 A45 1.60339 -0.00020 0.00000 -0.01562 -0.01545 1.58794 A46 2.24113 0.00048 0.00000 0.00789 0.00741 2.24855 A47 2.25985 0.00093 0.00000 0.01157 0.01128 2.27114 A48 1.43881 -0.00038 0.00000 0.00921 0.00921 1.44802 A49 1.98159 0.00020 0.00000 -0.00017 -0.00004 1.98155 A50 2.07672 -0.00059 0.00000 -0.00534 -0.00532 2.07140 A51 2.04764 0.00011 0.00000 0.00229 0.00217 2.04982 A52 1.04198 0.00079 0.00000 0.00330 0.00336 1.04534 A53 1.96986 -0.00023 0.00000 -0.01594 -0.01596 1.95390 A54 1.67022 0.00069 0.00000 0.00035 0.00012 1.67034 A55 0.95976 0.00064 0.00000 0.00222 0.00223 0.96198 A56 1.59365 -0.00029 0.00000 -0.02023 -0.02023 1.57342 A57 1.88986 0.00049 0.00000 -0.00784 -0.00818 1.88168 A58 1.84570 0.00014 0.00000 0.00206 0.00173 1.84743 A59 1.45339 0.00009 0.00000 0.00491 0.00501 1.45840 A60 2.06361 -0.00023 0.00000 0.00084 0.00068 2.06429 A61 2.11736 0.00007 0.00000 -0.00408 -0.00428 2.11308 A62 2.05302 0.00013 0.00000 -0.00352 -0.00343 2.04959 A63 0.84526 0.00028 0.00000 0.00655 0.00670 0.85196 A64 0.83725 0.00029 0.00000 0.00784 0.00801 0.84526 A65 1.47252 -0.00027 0.00000 -0.00098 -0.00101 1.47151 A66 2.27807 -0.00027 0.00000 0.00728 0.00715 2.28523 A67 1.72036 0.00000 0.00000 0.01597 0.01582 1.73618 A68 0.74256 0.00016 0.00000 0.00670 0.00670 0.74926 A69 2.16466 -0.00069 0.00000 0.00100 0.00074 2.16540 A70 1.54648 -0.00052 0.00000 -0.01192 -0.01184 1.53464 A71 2.14954 0.00004 0.00000 0.02348 0.02320 2.17275 A72 1.52108 -0.00085 0.00000 -0.01673 -0.01671 1.50438 A73 1.48019 -0.00054 0.00000 0.00765 0.00773 1.48792 A74 2.08126 0.00024 0.00000 -0.00277 -0.00272 2.07853 A75 2.08568 0.00034 0.00000 -0.00322 -0.00321 2.08247 A76 1.98956 0.00012 0.00000 -0.00262 -0.00279 1.98677 D1 2.73127 0.00033 0.00000 0.02006 0.02017 2.75144 D2 -0.73194 0.00013 0.00000 -0.00639 -0.00632 -0.73827 D3 -1.54880 0.00011 0.00000 0.01651 0.01648 -1.53232 D4 -1.92686 0.00010 0.00000 0.02039 0.02046 -1.90640 D5 0.23248 0.00077 0.00000 0.03254 0.03251 0.26499 D6 3.05245 0.00057 0.00000 0.00610 0.00601 3.05846 D7 2.23560 0.00056 0.00000 0.02900 0.02881 2.26441 D8 1.85754 0.00055 0.00000 0.03287 0.03280 1.89034 D9 -1.83998 0.00084 0.00000 0.05334 0.05365 -1.78633 D10 0.97999 0.00064 0.00000 0.02690 0.02715 1.00715 D11 0.16313 0.00062 0.00000 0.04980 0.04996 0.21309 D12 -0.21493 0.00061 0.00000 0.05367 0.05394 -0.16098 D13 -2.07150 0.00019 0.00000 0.01767 0.01780 -2.05370 D14 0.74847 -0.00001 0.00000 -0.00877 -0.00870 0.73978 D15 -0.06838 -0.00002 0.00000 0.01413 0.01411 -0.05428 D16 -0.44644 -0.00003 0.00000 0.01800 0.01809 -0.42835 D17 -2.94242 0.00039 0.00000 -0.01111 -0.01127 -2.95369 D18 2.17457 -0.00048 0.00000 -0.03314 -0.03313 2.14144 D19 -1.95801 -0.00003 0.00000 -0.04331 -0.04317 -2.00118 D20 -0.85077 0.00042 0.00000 0.00336 0.00336 -0.84742 D21 -2.01697 -0.00046 0.00000 -0.01867 -0.01850 -2.03547 D22 0.13363 0.00000 0.00000 -0.02884 -0.02854 0.10509 D23 -2.71313 0.00080 0.00000 0.03941 0.03919 -2.67394 D24 2.40386 -0.00007 0.00000 0.01738 0.01733 2.42119 D25 -1.72872 0.00038 0.00000 0.00721 0.00729 -1.72143 D26 2.53581 0.00080 0.00000 0.03764 0.03740 2.57321 D27 1.36961 -0.00007 0.00000 0.01562 0.01554 1.38515 D28 -2.76297 0.00038 0.00000 0.00545 0.00550 -2.75747 D29 -1.87439 -0.00070 0.00000 -0.03216 -0.03195 -1.90634 D30 0.55059 -0.00058 0.00000 0.03831 0.03836 0.58895 D31 -3.13549 0.00077 0.00000 0.01555 0.01564 -3.11985 D32 -1.28585 0.00032 0.00000 0.03213 0.03240 -1.25345 D33 -2.91116 -0.00079 0.00000 0.01286 0.01289 -2.89827 D34 -0.31406 0.00055 0.00000 -0.00990 -0.00983 -0.32389 D35 1.53558 0.00010 0.00000 0.00669 0.00693 1.54251 D36 1.25640 -0.00098 0.00000 0.03718 0.03722 1.29362 D37 -2.42969 0.00036 0.00000 0.01443 0.01450 -2.41518 D38 -0.58005 -0.00008 0.00000 0.03101 0.03127 -0.54878 D39 1.57175 -0.00077 0.00000 0.04712 0.04704 1.61879 D40 -2.11434 0.00058 0.00000 0.02436 0.02433 -2.09002 D41 -0.26470 0.00013 0.00000 0.04095 0.04109 -0.22361 D42 2.38354 0.00000 0.00000 0.01938 0.01934 2.40288 D43 1.35188 0.00001 0.00000 0.01856 0.01854 1.37041 D44 2.15744 -0.00043 0.00000 -0.02901 -0.02898 2.12845 D45 -2.04228 -0.00032 0.00000 -0.01434 -0.01418 -2.05646 D46 -1.74138 0.00037 0.00000 0.00930 0.00942 -1.73195 D47 -2.77304 0.00038 0.00000 0.00848 0.00863 -2.76442 D48 -1.96748 -0.00005 0.00000 -0.03909 -0.03890 -2.00638 D49 0.11599 0.00005 0.00000 -0.02442 -0.02409 0.09190 D50 -2.25076 0.00048 0.00000 0.03664 0.03641 -2.21435 D51 3.00076 0.00049 0.00000 0.03582 0.03561 3.03637 D52 -2.47686 0.00006 0.00000 -0.01176 -0.01191 -2.48877 D53 -0.39339 0.00016 0.00000 0.00292 0.00289 -0.39050 D54 -2.71347 0.00066 0.00000 0.03846 0.03825 -2.67522 D55 2.53805 0.00066 0.00000 0.03765 0.03746 2.57550 D56 -2.93957 0.00023 0.00000 -0.00993 -0.01007 -2.94964 D57 -0.85611 0.00034 0.00000 0.00475 0.00474 -0.85137 D58 -1.03285 0.00111 0.00000 0.03561 0.03530 -0.99755 D59 1.66679 0.00013 0.00000 0.00508 0.00536 1.67215 D60 2.68330 0.00006 0.00000 0.00752 0.00765 2.69095 D61 0.13554 -0.00004 0.00000 -0.02986 -0.02943 0.10611 D62 2.30882 0.00005 0.00000 -0.03189 -0.03155 2.27727 D63 -2.47273 -0.00010 0.00000 0.00449 0.00450 -2.46823 D64 -1.45623 -0.00017 0.00000 0.00693 0.00679 -1.44944 D65 2.27920 -0.00027 0.00000 -0.03045 -0.03029 2.24891 D66 -1.83070 -0.00018 0.00000 -0.03248 -0.03241 -1.86312 D67 1.92925 0.00021 0.00000 0.02956 0.02947 1.95871 D68 2.94575 0.00015 0.00000 0.03200 0.03176 2.97751 D69 0.39800 0.00005 0.00000 -0.00538 -0.00533 0.39267 D70 2.57128 0.00014 0.00000 -0.00741 -0.00744 2.56383 D71 2.37120 0.00011 0.00000 0.03293 0.03285 2.40406 D72 -2.89548 0.00004 0.00000 0.03537 0.03514 -2.86033 D73 0.83996 -0.00006 0.00000 -0.00201 -0.00194 0.83801 D74 3.01323 0.00003 0.00000 -0.00405 -0.00406 3.00917 D75 -1.37257 0.00098 0.00000 -0.01026 -0.01024 -1.38281 D76 2.28494 -0.00037 0.00000 0.01088 0.01071 2.29564 D77 0.45050 0.00029 0.00000 0.02868 0.02901 0.47951 D78 0.84563 0.00033 0.00000 0.00900 0.00868 0.85431 D79 -2.14144 0.00049 0.00000 0.02405 0.02375 -2.11770 D80 1.16000 0.00034 0.00000 0.00611 0.00618 1.16617 D81 1.59833 0.00013 0.00000 0.00965 0.00976 1.60809 D82 1.22936 -0.00021 0.00000 -0.02149 -0.02121 1.20814 D83 -3.00311 -0.00042 0.00000 -0.01933 -0.01918 -3.02229 D84 -0.20419 0.00058 0.00000 0.05084 0.05103 -0.15316 D85 -1.78829 0.00047 0.00000 0.04373 0.04401 -1.74428 D86 1.01363 0.00039 0.00000 0.02048 0.02070 1.03433 D87 -0.44225 -0.00003 0.00000 0.01684 0.01685 -0.42540 D88 -2.02636 -0.00015 0.00000 0.00973 0.00984 -2.01652 D89 0.77556 -0.00022 0.00000 -0.01352 -0.01348 0.76208 D90 -1.94447 0.00048 0.00000 0.03089 0.03085 -1.91362 D91 2.75460 0.00036 0.00000 0.02378 0.02384 2.77844 D92 -0.72666 0.00029 0.00000 0.00053 0.00052 -0.72614 D93 1.84052 0.00086 0.00000 0.03608 0.03590 1.87642 D94 0.25642 0.00075 0.00000 0.02897 0.02888 0.28530 D95 3.05834 0.00067 0.00000 0.00572 0.00557 3.06391 D96 -0.06894 -0.00008 0.00000 0.01452 0.01444 -0.05449 D97 -0.53690 -0.00022 0.00000 0.01942 0.01951 -0.51739 D98 -0.58848 -0.00017 0.00000 0.03337 0.03374 -0.55475 D99 1.28474 -0.00115 0.00000 0.02559 0.02564 1.31037 D100 -2.40731 0.00029 0.00000 0.00763 0.00774 -2.39957 D101 0.24511 0.00015 0.00000 0.02497 0.02475 0.26986 D102 -0.22285 0.00001 0.00000 0.02987 0.02982 -0.19303 D103 -0.27444 0.00007 0.00000 0.04382 0.04405 -0.23039 D104 1.59878 -0.00092 0.00000 0.03605 0.03595 1.63473 D105 -2.09326 0.00052 0.00000 0.01808 0.01805 -2.07522 D106 -0.78655 0.00029 0.00000 0.01645 0.01638 -0.77017 D107 -1.25451 0.00015 0.00000 0.02135 0.02145 -1.23306 D108 -1.30609 0.00021 0.00000 0.03530 0.03567 -1.27042 D109 0.56713 -0.00078 0.00000 0.02752 0.02757 0.59470 D110 -3.12492 0.00066 0.00000 0.00956 0.00967 -3.11525 D111 2.01735 0.00015 0.00000 -0.00585 -0.00597 2.01138 D112 1.54939 0.00001 0.00000 -0.00095 -0.00091 1.54848 D113 1.49780 0.00007 0.00000 0.01301 0.01332 1.51112 D114 -2.91216 -0.00092 0.00000 0.00523 0.00522 -2.90694 D115 -0.32102 0.00052 0.00000 -0.01274 -0.01268 -0.33370 Item Value Threshold Converged? Maximum Force 0.003706 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.072822 0.001800 NO RMS Displacement 0.014606 0.001200 NO Predicted change in Energy=-5.588115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240347 0.615905 0.062336 2 1 0 0.132108 -0.307405 -0.344310 3 1 0 -1.308907 0.715153 -0.023190 4 6 0 0.528311 1.772096 -0.078379 5 1 0 0.034612 2.725996 -0.015823 6 6 0 1.897443 1.743313 0.115037 7 1 0 2.444356 0.860769 -0.160684 8 1 0 2.463971 2.652613 0.020176 9 6 0 -0.034909 0.124792 1.999411 10 1 0 -0.684630 0.880105 2.403836 11 1 0 -0.466108 -0.861252 2.005663 12 6 0 1.337010 0.228105 2.230302 13 1 0 1.937993 -0.659769 2.136897 14 6 0 1.985184 1.448333 2.148854 15 1 0 1.463925 2.338127 2.451492 16 1 0 3.048247 1.491797 2.308286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075446 0.000000 3 H 1.076562 1.795902 0.000000 4 C 1.395497 2.133546 2.120270 0.000000 5 H 2.129365 3.052692 2.418385 1.075908 0.000000 6 C 2.417431 2.744605 3.370000 1.383026 2.110197 7 H 2.705056 2.597083 3.758602 2.123327 3.050725 8 H 3.385748 3.785781 4.241490 2.128803 2.430733 9 C 2.008894 2.389083 2.462217 2.710727 3.291241 10 H 2.397876 3.103151 2.511451 2.903148 3.127199 11 H 2.451424 2.487364 2.703998 3.502374 4.147948 12 C 2.708970 2.892610 3.509461 2.892734 3.602885 13 H 3.267462 3.088976 4.135063 3.578913 4.440773 14 C 3.162195 3.568245 4.013273 2.681020 3.181663 15 H 3.402742 4.072970 4.055452 2.756087 2.877676 16 H 4.077540 4.333274 5.002374 3.482071 4.000841 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.075536 1.801056 0.000000 9 C 3.147136 3.369633 4.068372 0.000000 10 H 3.556801 4.045700 4.328661 1.075265 0.000000 11 H 3.993069 4.016119 4.987461 1.076222 1.799616 12 C 2.661633 2.709851 3.468853 1.395043 2.131254 13 H 3.140759 2.801305 3.965985 2.127623 3.052969 14 C 2.056969 2.426939 2.492147 2.419684 2.741497 15 H 2.449645 3.157102 2.647695 2.711039 2.596996 16 H 2.489569 2.618911 2.631411 3.386733 3.783870 11 12 13 14 15 11 H 0.000000 12 C 2.118584 0.000000 13 H 2.416096 1.076209 0.000000 14 C 3.370982 1.384095 2.108664 0.000000 15 H 3.762953 2.125376 3.051408 1.074725 0.000000 16 H 4.240179 2.128692 2.427194 1.075831 1.801904 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 -1.059970 -1.157086 -0.188139 2 1 0 -0.995895 -1.326881 -1.248162 3 1 0 -1.435653 -2.007621 0.354482 4 6 0 -1.420130 0.110907 0.269997 5 1 0 -1.834087 0.199519 1.259121 6 6 0 -0.899486 1.251767 -0.313210 7 1 0 -0.689904 1.249383 -1.366818 8 1 0 -1.177886 2.216594 0.071993 9 6 0 0.909048 -1.273649 0.192698 10 1 0 0.836260 -1.427932 1.254345 11 1 0 1.169219 -2.163404 -0.354020 12 6 0 1.415719 -0.060715 -0.274442 13 1 0 1.804207 -0.022907 -1.277374 14 6 0 1.055740 1.138457 0.315578 15 1 0 0.873977 1.166011 1.374462 16 1 0 1.444239 2.059152 -0.082919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5806072 3.9854048 2.4505542 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 231.1246081057 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) = -231.618151536 A.U. after 11 cycles Convg = 0.6031D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723211 -0.004430246 0.004346381 2 1 0.001353057 0.000084300 0.001726123 3 1 -0.000266935 -0.001112413 -0.000124082 4 6 0.003745813 0.003233642 0.002838248 5 1 -0.000755837 -0.000422172 0.001130400 6 6 -0.002147485 0.001806769 -0.006902756 7 1 0.000306833 0.000042656 0.001854125 8 1 -0.000220124 0.000547953 0.001169130 9 6 -0.003564758 0.001490192 -0.004805400 10 1 0.000323945 0.000952245 -0.001718385 11 1 -0.001551970 0.000380478 0.000614558 12 6 0.005223171 0.002508434 -0.002026228 13 1 -0.000786087 -0.000460727 -0.000330860 14 6 -0.001186307 -0.004673912 0.006572404 15 1 0.000033232 0.000340162 -0.002991306 16 1 0.000216664 -0.000287358 -0.001352353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902756 RMS 0.002506382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002584916 RMS 0.000498604 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00838 0.00405 0.01624 0.02429 0.02672 Eigenvalues --- 0.03057 0.03099 0.03300 0.03679 0.03799 Eigenvalues --- 0.04117 0.04419 0.04639 0.04736 0.04921 Eigenvalues --- 0.05230 0.05759 0.05821 0.05916 0.06246 Eigenvalues --- 0.07079 0.07627 0.07843 0.09332 0.10102 Eigenvalues --- 0.10705 0.11034 0.13523 0.19495 0.20637 Eigenvalues --- 0.24482 0.26110 0.26718 0.27912 0.28036 Eigenvalues --- 0.29526 0.29772 0.30815 0.35791 0.37131 Eigenvalues --- 0.37230 0.37282 Eigenvectors required to have negative eigenvalues: R4 R6 D3 D90 D4 1 -0.26603 -0.22139 -0.21320 -0.21215 -0.21135 D92 R9 R10 D2 R14 1 -0.20907 0.20729 -0.20666 -0.19969 0.19311 RFO step: Lambda0=4.409356077D-05 Lambda=-1.25408095D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01732522 RMS(Int)= 0.00046428 Iteration 2 RMS(Cart)= 0.00025698 RMS(Int)= 0.00022941 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 -0.00010 0.00000 0.00028 0.00048 2.03278 R2 2.03441 0.00086 0.00000 0.00060 0.00055 2.03496 R3 2.63711 0.00258 0.00000 0.00742 0.00757 2.64468 R4 3.79626 -0.00162 0.00000 -0.08668 -0.08671 3.70955 R5 4.53133 -0.00125 0.00000 -0.05427 -0.05404 4.47729 R6 4.63252 -0.00089 0.00000 -0.07329 -0.07306 4.55946 R7 5.11921 0.00001 0.00000 -0.06225 -0.06250 5.05671 R8 4.51471 -0.00102 0.00000 -0.03808 -0.03802 4.47670 R9 5.46624 -0.00023 0.00000 -0.05863 -0.05884 5.40740 R10 4.65292 -0.00109 0.00000 -0.08165 -0.08144 4.57148 R11 2.03317 0.00004 0.00000 0.00018 0.00018 2.03335 R12 2.61354 -0.00149 0.00000 -0.00684 -0.00633 2.60722 R13 5.12253 0.00008 0.00000 -0.06363 -0.06384 5.05869 R14 5.48615 -0.00027 0.00000 -0.07680 -0.07701 5.40914 R15 5.06639 -0.00033 0.00000 -0.02398 -0.02433 5.04206 R16 5.20825 -0.00110 0.00000 -0.01128 -0.01139 5.19686 R17 2.03004 0.00031 0.00000 0.00106 0.00108 2.03113 R18 2.03247 -0.00029 0.00000 0.00052 0.00066 2.03312 R19 3.88711 0.00110 0.00000 -0.04109 -0.04117 3.84594 R20 4.62916 -0.00025 0.00000 -0.05624 -0.05616 4.57300 R21 4.70460 0.00035 0.00000 -0.04007 -0.04001 4.66459 R22 5.12088 -0.00040 0.00000 0.03968 0.03929 5.16016 R23 4.58625 0.00014 0.00000 -0.02975 -0.02965 4.55660 R24 4.70948 0.00065 0.00000 -0.05061 -0.05050 4.65898 R25 2.03196 -0.00008 0.00000 0.00005 0.00016 2.03211 R26 2.03377 0.00087 0.00000 0.00086 0.00083 2.03459 R27 2.63625 0.00234 0.00000 0.00738 0.00761 2.64386 R28 2.03374 -0.00003 0.00000 0.00011 0.00011 2.03385 R29 2.61556 -0.00219 0.00000 -0.01357 -0.01323 2.60233 R30 2.03094 0.00030 0.00000 0.00000 0.00003 2.03096 R31 2.03303 -0.00014 0.00000 0.00013 0.00029 2.03331 A1 1.97454 0.00021 0.00000 -0.00605 -0.00602 1.96851 A2 2.07421 -0.00042 0.00000 -0.00776 -0.00788 2.06634 A3 2.12703 0.00049 0.00000 0.03364 0.03354 2.16057 A4 1.38403 0.00031 0.00000 0.02971 0.02994 1.41396 A5 2.05141 0.00021 0.00000 -0.00123 -0.00136 2.05005 A6 1.45404 -0.00003 0.00000 0.00687 0.00715 1.46120 A7 1.59792 -0.00039 0.00000 -0.02119 -0.02103 1.57689 A8 2.28461 0.00045 0.00000 0.01025 0.01012 2.29473 A9 2.25222 0.00016 0.00000 0.01496 0.01439 2.26662 A10 1.44908 -0.00051 0.00000 0.01162 0.01164 1.46072 A11 0.76010 0.00031 0.00000 0.00983 0.00997 0.77007 A12 0.85288 0.00049 0.00000 0.01116 0.01139 0.86427 A13 0.84055 0.00078 0.00000 0.01365 0.01384 0.85439 A14 2.06684 -0.00020 0.00000 -0.00103 -0.00147 2.06537 A15 2.11056 0.00001 0.00000 -0.00631 -0.00650 2.10406 A16 1.68655 -0.00043 0.00000 -0.01519 -0.01537 1.67117 A17 1.83857 -0.00020 0.00000 -0.00380 -0.00416 1.83441 A18 2.05395 0.00019 0.00000 -0.00225 -0.00214 2.05181 A19 1.98109 -0.00038 0.00000 -0.02903 -0.02894 1.95215 A20 1.60178 -0.00038 0.00000 -0.03471 -0.03466 1.56712 A21 1.88401 0.00015 0.00000 -0.00207 -0.00205 1.88196 A22 1.49103 -0.00002 0.00000 -0.00523 -0.00499 1.48604 A23 1.65675 0.00060 0.00000 0.01092 0.01064 1.66739 A24 1.86256 0.00060 0.00000 0.00475 0.00441 1.86696 A25 0.93073 0.00007 0.00000 0.00563 0.00576 0.93649 A26 1.03764 0.00020 0.00000 0.00618 0.00639 1.04403 A27 1.02352 0.00013 0.00000 0.00741 0.00755 1.03107 A28 0.95219 0.00022 0.00000 0.00557 0.00575 0.95794 A29 2.07739 0.00032 0.00000 0.00313 0.00330 2.08069 A30 2.08463 0.00019 0.00000 -0.00306 -0.00284 2.08179 A31 2.19311 -0.00019 0.00000 0.01330 0.01284 2.20594 A32 1.98642 -0.00006 0.00000 -0.00215 -0.00249 1.98393 A33 2.13458 -0.00044 0.00000 0.00993 0.00958 2.14416 A34 1.47844 -0.00060 0.00000 -0.01302 -0.01296 1.46548 A35 1.54285 -0.00027 0.00000 -0.02591 -0.02586 1.51699 A36 1.49034 -0.00010 0.00000 0.00171 0.00189 1.49223 A37 0.74670 0.00002 0.00000 0.00803 0.00810 0.75480 A38 1.32565 0.00015 0.00000 -0.02203 -0.02207 1.30358 A39 0.75786 0.00039 0.00000 0.00934 0.00942 0.76728 A40 0.85457 0.00046 0.00000 0.00989 0.01004 0.86461 A41 2.13921 0.00031 0.00000 0.02245 0.02220 2.16141 A42 1.43837 0.00022 0.00000 0.01360 0.01386 1.45223 A43 0.83948 0.00080 0.00000 0.01417 0.01440 0.85388 A44 1.39783 0.00004 0.00000 0.01954 0.01984 1.41767 A45 1.58794 -0.00029 0.00000 -0.01701 -0.01688 1.57105 A46 2.24855 0.00021 0.00000 0.01635 0.01586 2.26441 A47 2.27114 0.00064 0.00000 0.01590 0.01572 2.28686 A48 1.44802 -0.00050 0.00000 0.01212 0.01212 1.46013 A49 1.98155 -0.00012 0.00000 -0.00607 -0.00592 1.97563 A50 2.07140 -0.00023 0.00000 -0.00599 -0.00598 2.06542 A51 2.04982 0.00031 0.00000 -0.00073 -0.00102 2.04880 A52 1.04534 0.00021 0.00000 0.00418 0.00434 1.04968 A53 1.95390 -0.00028 0.00000 -0.02237 -0.02235 1.93155 A54 1.67034 0.00057 0.00000 0.00532 0.00501 1.67535 A55 0.96198 0.00012 0.00000 0.00214 0.00226 0.96424 A56 1.57342 -0.00029 0.00000 -0.02717 -0.02711 1.54631 A57 1.88168 0.00047 0.00000 -0.00409 -0.00453 1.87715 A58 1.84743 -0.00019 0.00000 -0.00642 -0.00676 1.84067 A59 1.45840 0.00012 0.00000 0.00402 0.00420 1.46260 A60 2.06429 -0.00030 0.00000 -0.00215 -0.00253 2.06176 A61 2.11308 0.00006 0.00000 -0.00673 -0.00694 2.10613 A62 2.04959 0.00026 0.00000 -0.00119 -0.00112 2.04847 A63 0.85196 -0.00013 0.00000 0.00455 0.00477 0.85674 A64 0.84526 -0.00032 0.00000 0.00435 0.00459 0.84984 A65 1.47151 0.00035 0.00000 0.00120 0.00126 1.47277 A66 2.28523 -0.00062 0.00000 -0.00008 -0.00026 2.28496 A67 1.73618 0.00022 0.00000 0.01833 0.01820 1.75439 A68 0.74926 -0.00008 0.00000 0.00671 0.00668 0.75594 A69 2.16540 -0.00075 0.00000 -0.00874 -0.00914 2.15625 A70 1.53464 -0.00043 0.00000 -0.01815 -0.01810 1.51654 A71 2.17275 0.00010 0.00000 0.02557 0.02518 2.19792 A72 1.50438 -0.00081 0.00000 -0.02811 -0.02804 1.47633 A73 1.48792 -0.00027 0.00000 0.00679 0.00695 1.49487 A74 2.07853 0.00055 0.00000 0.00038 0.00051 2.07904 A75 2.08247 -0.00004 0.00000 -0.00362 -0.00360 2.07887 A76 1.98677 -0.00001 0.00000 -0.00005 -0.00019 1.98658 D1 2.75144 0.00049 0.00000 0.01946 0.01956 2.77100 D2 -0.73827 0.00053 0.00000 -0.01205 -0.01204 -0.75031 D3 -1.53232 0.00031 0.00000 0.00676 0.00674 -1.52558 D4 -1.90640 0.00029 0.00000 0.01088 0.01095 -1.89545 D5 0.26499 0.00043 0.00000 0.04537 0.04523 0.31022 D6 3.05846 0.00047 0.00000 0.01385 0.01363 3.07209 D7 2.26441 0.00025 0.00000 0.03266 0.03241 2.29682 D8 1.89034 0.00023 0.00000 0.03678 0.03662 1.92695 D9 -1.78633 0.00066 0.00000 0.06639 0.06687 -1.71946 D10 1.00715 0.00070 0.00000 0.03488 0.03527 1.04241 D11 0.21309 0.00048 0.00000 0.05369 0.05404 0.26714 D12 -0.16098 0.00046 0.00000 0.05781 0.05826 -0.10273 D13 -2.05370 0.00015 0.00000 0.02680 0.02674 -2.02696 D14 0.73978 0.00019 0.00000 -0.00471 -0.00487 0.73491 D15 -0.05428 -0.00003 0.00000 0.01410 0.01391 -0.04037 D16 -0.42835 -0.00005 0.00000 0.01822 0.01812 -0.41023 D17 -2.95369 0.00020 0.00000 -0.00740 -0.00750 -2.96119 D18 2.14144 -0.00032 0.00000 -0.03316 -0.03305 2.10839 D19 -2.00118 0.00018 0.00000 -0.04006 -0.03993 -2.04111 D20 -0.84742 0.00017 0.00000 0.00558 0.00564 -0.84178 D21 -2.03547 -0.00035 0.00000 -0.02018 -0.01991 -2.05538 D22 0.10509 0.00015 0.00000 -0.02708 -0.02679 0.07830 D23 -2.67394 0.00028 0.00000 0.04157 0.04136 -2.63258 D24 2.42119 -0.00024 0.00000 0.01581 0.01581 2.43700 D25 -1.72143 0.00026 0.00000 0.00891 0.00893 -1.71251 D26 2.57321 0.00048 0.00000 0.04001 0.03974 2.61295 D27 1.38515 -0.00005 0.00000 0.01425 0.01420 1.39935 D28 -2.75747 0.00045 0.00000 0.00735 0.00731 -2.75016 D29 -1.90634 -0.00034 0.00000 -0.03601 -0.03569 -1.94204 D30 0.58895 -0.00039 0.00000 0.03625 0.03648 0.62544 D31 -3.11985 0.00046 0.00000 0.03161 0.03183 -3.08802 D32 -1.25345 0.00034 0.00000 0.04205 0.04243 -1.21102 D33 -2.89827 -0.00042 0.00000 0.00520 0.00526 -2.89302 D34 -0.32389 0.00043 0.00000 0.00056 0.00061 -0.32329 D35 1.54251 0.00030 0.00000 0.01101 0.01120 1.55372 D36 1.29362 -0.00044 0.00000 0.03375 0.03379 1.32742 D37 -2.41518 0.00041 0.00000 0.02910 0.02914 -2.38604 D38 -0.54878 0.00029 0.00000 0.03955 0.03974 -0.50904 D39 1.61879 -0.00040 0.00000 0.04500 0.04504 1.66382 D40 -2.09002 0.00045 0.00000 0.04036 0.04039 -2.04963 D41 -0.22361 0.00033 0.00000 0.05081 0.05098 -0.17263 D42 2.40288 -0.00002 0.00000 0.02017 0.02014 2.42302 D43 1.37041 0.00005 0.00000 0.01881 0.01882 1.38923 D44 2.12845 -0.00034 0.00000 -0.02875 -0.02862 2.09984 D45 -2.05646 -0.00015 0.00000 -0.01325 -0.01295 -2.06941 D46 -1.73195 0.00040 0.00000 0.01263 0.01264 -1.71931 D47 -2.76442 0.00047 0.00000 0.01127 0.01131 -2.75310 D48 -2.00638 0.00008 0.00000 -0.03629 -0.03613 -2.04250 D49 0.09190 0.00027 0.00000 -0.02079 -0.02046 0.07144 D50 -2.21435 0.00047 0.00000 0.04006 0.03974 -2.17461 D51 3.03637 0.00054 0.00000 0.03870 0.03842 3.07479 D52 -2.48877 0.00015 0.00000 -0.00886 -0.00902 -2.49780 D53 -0.39050 0.00034 0.00000 0.00664 0.00665 -0.38385 D54 -2.67522 0.00039 0.00000 0.04057 0.04029 -2.63492 D55 2.57550 0.00046 0.00000 0.03921 0.03897 2.61447 D56 -2.94964 0.00007 0.00000 -0.00835 -0.00847 -2.95811 D57 -0.85137 0.00026 0.00000 0.00715 0.00720 -0.84417 D58 -0.99755 0.00046 0.00000 0.04188 0.04151 -0.95604 D59 1.67215 0.00011 0.00000 0.01096 0.01139 1.68355 D60 2.69095 0.00021 0.00000 0.01610 0.01626 2.70722 D61 0.10611 0.00014 0.00000 -0.02824 -0.02771 0.07840 D62 2.27727 0.00013 0.00000 -0.03219 -0.03165 2.24562 D63 -2.46823 -0.00027 0.00000 0.00211 0.00214 -2.46609 D64 -1.44944 -0.00016 0.00000 0.00726 0.00701 -1.44242 D65 2.24891 -0.00023 0.00000 -0.03709 -0.03697 2.21194 D66 -1.86312 -0.00024 0.00000 -0.04103 -0.04090 -1.90402 D67 1.95871 0.00030 0.00000 0.03640 0.03620 1.99491 D68 2.97751 0.00040 0.00000 0.04154 0.04107 3.01858 D69 0.39267 0.00033 0.00000 -0.00280 -0.00291 0.38976 D70 2.56383 0.00033 0.00000 -0.00675 -0.00685 2.55698 D71 2.40406 0.00026 0.00000 0.04083 0.04070 2.44476 D72 -2.86033 0.00036 0.00000 0.04597 0.04557 -2.81476 D73 0.83801 0.00029 0.00000 0.00162 0.00159 0.83961 D74 3.00917 0.00029 0.00000 -0.00232 -0.00235 3.00683 D75 -1.38281 0.00006 0.00000 -0.00624 -0.00640 -1.38921 D76 2.29564 -0.00081 0.00000 -0.00144 -0.00175 2.29389 D77 0.47951 -0.00013 0.00000 0.02863 0.02877 0.50829 D78 0.85431 -0.00044 0.00000 0.00230 0.00169 0.85600 D79 -2.11770 0.00040 0.00000 0.03019 0.02993 -2.08776 D80 1.16617 0.00010 0.00000 0.00382 0.00376 1.16993 D81 1.60809 0.00003 0.00000 0.00770 0.00771 1.61580 D82 1.20814 -0.00016 0.00000 -0.02763 -0.02721 1.18094 D83 -3.02229 -0.00044 0.00000 -0.02895 -0.02889 -3.05118 D84 -0.15316 0.00029 0.00000 0.05499 0.05545 -0.09770 D85 -1.74428 0.00033 0.00000 0.05441 0.05493 -1.68935 D86 1.03433 0.00047 0.00000 0.02292 0.02339 1.05772 D87 -0.42540 -0.00015 0.00000 0.01725 0.01709 -0.40831 D88 -2.01652 -0.00010 0.00000 0.01666 0.01657 -1.99995 D89 0.76208 0.00004 0.00000 -0.01483 -0.01498 0.74711 D90 -1.91362 0.00028 0.00000 0.02021 0.02018 -1.89344 D91 2.77844 0.00033 0.00000 0.01962 0.01966 2.79810 D92 -0.72614 0.00047 0.00000 -0.01186 -0.01188 -0.73802 D93 1.87642 0.00039 0.00000 0.04269 0.04240 1.91882 D94 0.28530 0.00044 0.00000 0.04210 0.04188 0.32718 D95 3.06391 0.00058 0.00000 0.01061 0.01033 3.07424 D96 -0.05449 -0.00013 0.00000 0.01352 0.01350 -0.04099 D97 -0.51739 0.00012 0.00000 0.02264 0.02270 -0.49469 D98 -0.55475 0.00005 0.00000 0.04076 0.04124 -0.51351 D99 1.31037 -0.00056 0.00000 0.02059 0.02070 1.33107 D100 -2.39957 0.00040 0.00000 0.01428 0.01442 -2.38515 D101 0.26986 -0.00003 0.00000 0.02528 0.02513 0.29499 D102 -0.19303 0.00022 0.00000 0.03440 0.03433 -0.15870 D103 -0.23039 0.00015 0.00000 0.05252 0.05287 -0.17752 D104 1.63473 -0.00046 0.00000 0.03235 0.03233 1.66706 D105 -2.07522 0.00049 0.00000 0.02604 0.02605 -2.04917 D106 -0.77017 -0.00002 0.00000 0.02119 0.02123 -0.74893 D107 -1.23306 0.00022 0.00000 0.03031 0.03043 -1.20263 D108 -1.27042 0.00016 0.00000 0.04843 0.04897 -1.22145 D109 0.59470 -0.00045 0.00000 0.02825 0.02843 0.62313 D110 -3.11525 0.00050 0.00000 0.02195 0.02215 -3.09309 D111 2.01138 0.00001 0.00000 -0.01022 -0.01035 2.00103 D112 1.54848 0.00025 0.00000 -0.00110 -0.00115 1.54733 D113 1.51112 0.00019 0.00000 0.01702 0.01739 1.52851 D114 -2.90694 -0.00042 0.00000 -0.00316 -0.00315 -2.91009 D115 -0.33370 0.00053 0.00000 -0.00946 -0.00943 -0.34313 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.082202 0.001800 NO RMS Displacement 0.017266 0.001200 NO Predicted change in Energy=-7.082563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224417 0.593583 0.080194 2 1 0 0.167306 -0.321213 -0.328253 3 1 0 -1.293599 0.671654 -0.021629 4 6 0 0.525610 1.765278 -0.072117 5 1 0 0.018144 2.710651 0.008687 6 6 0 1.890980 1.754725 0.125793 7 1 0 2.457198 0.890163 -0.169471 8 1 0 2.440463 2.676766 0.052075 9 6 0 -0.045763 0.148879 1.983804 10 1 0 -0.680827 0.919877 2.382087 11 1 0 -0.497251 -0.828184 2.010368 12 6 0 1.329490 0.229214 2.227990 13 1 0 1.916422 -0.666988 2.124624 14 6 0 1.990677 1.433457 2.132986 15 1 0 1.487803 2.331953 2.441024 16 1 0 3.056024 1.458866 2.281741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075699 0.000000 3 H 1.076853 1.792776 0.000000 4 C 1.399502 2.132471 2.123224 0.000000 5 H 2.132118 3.054175 2.424686 1.076003 0.000000 6 C 2.413552 2.736189 3.366945 1.379679 2.105949 7 H 2.709493 2.595429 3.760064 2.122814 3.048754 8 H 3.382606 3.781504 4.239000 2.124357 2.422944 9 C 1.963011 2.368965 2.419122 2.676943 3.235406 10 H 2.369280 3.099287 2.492981 2.862396 3.054254 11 H 2.412764 2.483506 2.648149 3.479803 4.098258 12 C 2.675895 2.861472 3.483838 2.880313 3.578053 13 H 3.217440 3.032420 4.086881 3.560329 4.414645 14 C 3.134642 3.530049 4.001146 2.668146 3.167768 15 H 3.395165 4.056094 4.069085 2.750057 2.866981 16 H 4.044356 4.280823 4.984419 3.469514 3.995304 6 7 8 9 10 6 C 0.000000 7 H 1.074826 0.000000 8 H 1.075883 1.800364 0.000000 9 C 3.127607 3.383920 4.037711 0.000000 10 H 3.521651 4.044569 4.272946 1.075347 0.000000 11 H 3.990825 4.053786 4.974911 1.076661 1.796550 12 C 2.657383 2.730641 3.458233 1.399072 2.131228 13 H 3.140170 2.824895 3.968723 2.129704 3.054526 14 C 2.035185 2.411248 2.465424 2.412361 2.731803 15 H 2.419926 3.135788 2.594906 2.706785 2.588511 16 H 2.468395 2.586591 2.614117 3.380225 3.776855 11 12 13 14 15 11 H 0.000000 12 C 2.121893 0.000000 13 H 2.421746 1.076268 0.000000 14 C 3.364497 1.377096 2.101773 0.000000 15 H 3.756643 2.119423 3.045893 1.074739 0.000000 16 H 4.234383 2.120343 2.417154 1.075983 1.801935 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 -1.019143 -1.165764 -0.207082 2 1 0 -0.952187 -1.312800 -1.270579 3 1 0 -1.393004 -2.032564 0.311086 4 6 0 -1.414306 0.090106 0.267515 5 1 0 -1.814083 0.156783 1.264267 6 6 0 -0.909160 1.243634 -0.296146 7 1 0 -0.717986 1.270711 -1.353487 8 1 0 -1.188378 2.197037 0.116873 9 6 0 0.896929 -1.259271 0.209252 10 1 0 0.816716 -1.394760 1.273010 11 1 0 1.177550 -2.158138 -0.312754 12 6 0 1.412101 -0.049697 -0.269214 13 1 0 1.792159 -0.022797 -1.275785 14 6 0 1.035184 1.147512 0.297370 15 1 0 0.857854 1.192079 1.356442 16 1 0 1.411721 2.065335 -0.119236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5979942 4.0642349 2.4814855 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 232.1390399065 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) = -231.619085616 A.U. after 11 cycles Convg = 0.9885D-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 -0.002151942 -0.005513690 0.005213847 2 1 0.001243995 -0.000028229 0.001128773 3 1 -0.000271588 -0.000711762 -0.000606256 4 6 0.003791200 0.004613391 0.003541899 5 1 -0.001050200 -0.000495539 0.000265873 6 6 -0.000910571 0.002738272 -0.012410083 7 1 -0.000087489 -0.000072266 0.002413628 8 1 -0.000114151 0.000344983 0.000738757 9 6 -0.005407895 0.000752378 -0.006397239 10 1 0.000254232 0.000774883 -0.000586162 11 1 -0.001230578 0.000284173 0.001006515 12 6 0.004979168 -0.001201565 -0.003515306 13 1 -0.001008562 -0.000824865 0.000677065 14 6 0.001489067 -0.001323513 0.012504629 15 1 0.000207996 0.000411891 -0.002672691 16 1 0.000267319 0.000251456 -0.001303248 ------------------------------------------------------------------- Cartesian Forces: Max 0.012504629 RMS 0.003443251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426451 RMS 0.000610666 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00863 0.00283 0.01613 0.02402 0.02650 Eigenvalues --- 0.03039 0.03101 0.03282 0.03680 0.03802 Eigenvalues --- 0.04101 0.04404 0.04670 0.04724 0.04844 Eigenvalues --- 0.05233 0.05752 0.05811 0.05901 0.06265 Eigenvalues --- 0.07120 0.07657 0.07865 0.09324 0.10186 Eigenvalues --- 0.10751 0.11047 0.13600 0.19592 0.20546 Eigenvalues --- 0.24376 0.25843 0.26702 0.27864 0.27878 Eigenvalues --- 0.29451 0.29734 0.30770 0.35503 0.36914 Eigenvalues --- 0.37230 0.37254 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D2 1 -0.34813 -0.29019 -0.28314 -0.21995 -0.21057 D3 D4 D90 R9 R13 1 -0.20317 -0.19674 -0.18787 0.14865 -0.14138 RFO step: Lambda0=7.095168271D-04 Lambda=-1.30736040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02143787 RMS(Int)= 0.00073761 Iteration 2 RMS(Cart)= 0.00039254 RMS(Int)= 0.00042274 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00042274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00016 0.00000 -0.00228 -0.00154 2.03124 R2 2.03496 0.00093 0.00000 0.00048 0.00099 2.03595 R3 2.64468 0.00343 0.00000 -0.00660 -0.00576 2.63892 R4 3.70955 -0.00192 0.00000 0.03874 0.03832 3.74787 R5 4.47729 -0.00106 0.00000 -0.02618 -0.02597 4.45132 R6 4.55946 -0.00092 0.00000 0.03620 0.03628 4.59574 R7 5.05671 0.00041 0.00000 -0.01234 -0.01326 5.04345 R8 4.47670 -0.00105 0.00000 -0.02240 -0.02211 4.45458 R9 5.40740 0.00010 0.00000 -0.12929 -0.12992 5.27747 R10 4.57148 -0.00114 0.00000 0.02145 0.02141 4.59288 R11 2.03335 0.00008 0.00000 -0.00032 -0.00032 2.03303 R12 2.60722 -0.00090 0.00000 -0.00271 -0.00236 2.60485 R13 5.05869 0.00075 0.00000 -0.00769 -0.00860 5.05008 R14 5.40914 0.00044 0.00000 -0.12962 -0.13015 5.27899 R15 5.04206 0.00073 0.00000 -0.01299 -0.01312 5.02895 R16 5.19686 -0.00040 0.00000 -0.02949 -0.02944 5.16742 R17 2.03113 0.00011 0.00000 -0.00089 -0.00099 2.03013 R18 2.03312 -0.00041 0.00000 0.00017 0.00023 2.03335 R19 3.84594 0.00213 0.00000 -0.02639 -0.02625 3.81969 R20 4.57300 0.00042 0.00000 -0.06531 -0.06524 4.50775 R21 4.66459 0.00101 0.00000 -0.02381 -0.02372 4.64087 R22 5.16016 0.00036 0.00000 0.01068 0.01075 5.17091 R23 4.55660 0.00071 0.00000 -0.04991 -0.04982 4.50678 R24 4.65898 0.00113 0.00000 -0.02310 -0.02284 4.63613 R25 2.03211 0.00013 0.00000 -0.00178 -0.00092 2.03120 R26 2.03459 0.00086 0.00000 0.00062 0.00100 2.03559 R27 2.64386 0.00316 0.00000 -0.00724 -0.00619 2.63768 R28 2.03385 0.00007 0.00000 -0.00044 -0.00044 2.03341 R29 2.60233 0.00093 0.00000 0.00955 0.00979 2.61213 R30 2.03096 -0.00005 0.00000 -0.00165 -0.00160 2.02937 R31 2.03331 -0.00046 0.00000 -0.00041 -0.00036 2.03296 A1 1.96851 0.00031 0.00000 0.01374 0.01270 1.98121 A2 2.06634 -0.00062 0.00000 0.00871 0.00793 2.07427 A3 2.16057 0.00061 0.00000 -0.01741 -0.01871 2.14186 A4 1.41396 0.00038 0.00000 -0.00286 -0.00188 1.41208 A5 2.05005 0.00009 0.00000 0.01710 0.01701 2.06706 A6 1.46120 0.00015 0.00000 0.01361 0.01460 1.47579 A7 1.57689 -0.00023 0.00000 -0.03612 -0.03536 1.54153 A8 2.29473 0.00069 0.00000 0.00075 -0.00020 2.29453 A9 2.26662 0.00030 0.00000 -0.01720 -0.01896 2.24766 A10 1.46072 -0.00045 0.00000 0.00068 0.00087 1.46159 A11 0.77007 0.00042 0.00000 0.00058 0.00048 0.77055 A12 0.86427 0.00056 0.00000 0.00397 0.00424 0.86850 A13 0.85439 0.00086 0.00000 0.00292 0.00316 0.85755 A14 2.06537 -0.00035 0.00000 -0.00100 -0.00064 2.06473 A15 2.10406 0.00037 0.00000 -0.00126 -0.00198 2.10208 A16 1.67117 -0.00007 0.00000 0.00401 0.00335 1.67452 A17 1.83441 0.00002 0.00000 0.01838 0.01786 1.85227 A18 2.05181 0.00011 0.00000 0.00849 0.00859 2.06040 A19 1.95215 -0.00026 0.00000 -0.01739 -0.01765 1.93450 A20 1.56712 -0.00025 0.00000 -0.02619 -0.02595 1.54117 A21 1.88196 0.00010 0.00000 0.01856 0.01850 1.90047 A22 1.48604 0.00008 0.00000 0.01563 0.01576 1.50180 A23 1.66739 0.00112 0.00000 0.00890 0.00877 1.67616 A24 1.86696 0.00095 0.00000 0.00724 0.00676 1.87372 A25 0.93649 0.00064 0.00000 0.00088 0.00104 0.93753 A26 1.04403 0.00069 0.00000 0.00077 0.00085 1.04488 A27 1.03107 0.00043 0.00000 0.00807 0.00819 1.03926 A28 0.95794 0.00055 0.00000 0.00355 0.00379 0.96174 A29 2.08069 0.00006 0.00000 0.00202 0.00212 2.08281 A30 2.08179 0.00045 0.00000 -0.00139 -0.00135 2.08044 A31 2.20594 -0.00044 0.00000 0.00861 0.00825 2.21419 A32 1.98393 0.00020 0.00000 0.00391 0.00383 1.98776 A33 2.14416 -0.00074 0.00000 -0.00799 -0.00818 2.13598 A34 1.46548 -0.00050 0.00000 -0.02384 -0.02377 1.44172 A35 1.51699 -0.00029 0.00000 -0.01434 -0.01433 1.50266 A36 1.49223 -0.00031 0.00000 0.00722 0.00730 1.49952 A37 0.75480 -0.00021 0.00000 0.00754 0.00753 0.76233 A38 1.30358 0.00076 0.00000 0.00024 0.00015 1.30373 A39 0.76728 0.00049 0.00000 0.00316 0.00304 0.77032 A40 0.86461 0.00056 0.00000 0.00309 0.00328 0.86789 A41 2.16141 0.00062 0.00000 -0.02053 -0.02190 2.13951 A42 1.45223 0.00033 0.00000 0.02414 0.02519 1.47742 A43 0.85388 0.00090 0.00000 0.00279 0.00308 0.85696 A44 1.41767 0.00032 0.00000 -0.00833 -0.00730 1.41038 A45 1.57105 -0.00011 0.00000 -0.02881 -0.02807 1.54299 A46 2.26441 0.00026 0.00000 -0.01772 -0.01926 2.24515 A47 2.28686 0.00086 0.00000 0.00984 0.00870 2.29556 A48 1.46013 -0.00053 0.00000 -0.00089 -0.00073 1.45940 A49 1.97563 0.00017 0.00000 0.00755 0.00679 1.98242 A50 2.06542 -0.00056 0.00000 0.00900 0.00818 2.07360 A51 2.04880 0.00012 0.00000 0.01968 0.01956 2.06836 A52 1.04968 0.00030 0.00000 -0.00294 -0.00294 1.04674 A53 1.93155 -0.00017 0.00000 -0.00703 -0.00724 1.92431 A54 1.67535 0.00066 0.00000 -0.00005 -0.00027 1.67508 A55 0.96424 0.00025 0.00000 0.00073 0.00088 0.96512 A56 1.54631 -0.00020 0.00000 -0.01590 -0.01559 1.53072 A57 1.87715 0.00056 0.00000 -0.00227 -0.00283 1.87433 A58 1.84067 -0.00028 0.00000 0.01612 0.01550 1.85617 A59 1.46260 0.00049 0.00000 0.03062 0.03067 1.49327 A60 2.06176 -0.00035 0.00000 0.00057 0.00072 2.06249 A61 2.10613 -0.00001 0.00000 -0.00563 -0.00631 2.09982 A62 2.04847 0.00044 0.00000 0.01333 0.01350 2.06197 A63 0.85674 -0.00029 0.00000 0.00495 0.00505 0.86178 A64 0.84984 -0.00031 0.00000 0.00230 0.00240 0.85224 A65 1.47277 -0.00017 0.00000 -0.00165 -0.00165 1.47112 A66 2.28496 -0.00065 0.00000 0.00088 0.00075 2.28572 A67 1.75439 -0.00029 0.00000 0.01359 0.01341 1.76780 A68 0.75594 -0.00017 0.00000 0.00700 0.00698 0.76292 A69 2.15625 -0.00087 0.00000 -0.01894 -0.01913 2.13713 A70 1.51654 -0.00026 0.00000 -0.01182 -0.01184 1.50470 A71 2.19792 -0.00047 0.00000 0.01652 0.01609 2.21402 A72 1.47633 -0.00069 0.00000 -0.03382 -0.03375 1.44259 A73 1.49487 -0.00036 0.00000 0.00699 0.00699 1.50186 A74 2.07904 0.00042 0.00000 0.00014 0.00029 2.07934 A75 2.07887 0.00035 0.00000 0.00285 0.00290 2.08177 A76 1.98658 0.00005 0.00000 0.00201 0.00183 1.98841 D1 2.77100 0.00022 0.00000 0.06619 0.06640 2.83740 D2 -0.75031 0.00060 0.00000 0.08632 0.08621 -0.66410 D3 -1.52558 0.00018 0.00000 0.09044 0.09035 -1.43523 D4 -1.89545 0.00023 0.00000 0.09439 0.09471 -1.80073 D5 0.31022 0.00043 0.00000 0.00175 0.00150 0.31172 D6 3.07209 0.00082 0.00000 0.02188 0.02131 3.09341 D7 2.29682 0.00039 0.00000 0.02600 0.02545 2.32227 D8 1.92695 0.00044 0.00000 0.02995 0.02982 1.95677 D9 -1.71946 0.00041 0.00000 0.05764 0.05718 -1.66228 D10 1.04241 0.00079 0.00000 0.07778 0.07700 1.11941 D11 0.26714 0.00036 0.00000 0.08189 0.08113 0.34827 D12 -0.10273 0.00041 0.00000 0.08585 0.08550 -0.01723 D13 -2.02696 -0.00013 0.00000 -0.00549 -0.00494 -2.03191 D14 0.73491 0.00025 0.00000 0.01465 0.01487 0.74977 D15 -0.04037 -0.00018 0.00000 0.01877 0.01900 -0.02136 D16 -0.41023 -0.00013 0.00000 0.02272 0.02337 -0.38686 D17 -2.96119 0.00054 0.00000 -0.03078 -0.03077 -2.99196 D18 2.10839 -0.00042 0.00000 -0.07430 -0.07421 2.03418 D19 -2.04111 0.00036 0.00000 -0.06183 -0.06175 -2.10287 D20 -0.84178 0.00051 0.00000 -0.00593 -0.00618 -0.84796 D21 -2.05538 -0.00044 0.00000 -0.04945 -0.04962 -2.10500 D22 0.07830 0.00034 0.00000 -0.03698 -0.03716 0.04114 D23 -2.63258 0.00064 0.00000 0.05967 0.05932 -2.57327 D24 2.43700 -0.00032 0.00000 0.01615 0.01587 2.45287 D25 -1.71251 0.00046 0.00000 0.02862 0.02833 -1.68417 D26 2.61295 0.00074 0.00000 0.06226 0.06228 2.67523 D27 1.39935 -0.00021 0.00000 0.01874 0.01884 1.41819 D28 -2.75016 0.00056 0.00000 0.03121 0.03130 -2.71886 D29 -1.94204 -0.00047 0.00000 -0.04840 -0.04801 -1.99005 D30 0.62544 -0.00098 0.00000 -0.01580 -0.01577 0.60966 D31 -3.08802 0.00043 0.00000 -0.00590 -0.00572 -3.09374 D32 -1.21102 0.00004 0.00000 0.01060 0.01075 -1.20026 D33 -2.89302 -0.00070 0.00000 0.00220 0.00205 -2.89097 D34 -0.32329 0.00071 0.00000 0.01210 0.01210 -0.31118 D35 1.55372 0.00032 0.00000 0.02860 0.02858 1.58229 D36 1.32742 -0.00115 0.00000 0.01392 0.01410 1.34151 D37 -2.38604 0.00026 0.00000 0.02382 0.02415 -2.36189 D38 -0.50904 -0.00013 0.00000 0.04032 0.04063 -0.46841 D39 1.66382 -0.00099 0.00000 0.02597 0.02584 1.68966 D40 -2.04963 0.00042 0.00000 0.03587 0.03589 -2.01374 D41 -0.17263 0.00003 0.00000 0.05237 0.05236 -0.12027 D42 2.42302 -0.00025 0.00000 0.02301 0.02286 2.44589 D43 1.38923 -0.00024 0.00000 0.02144 0.02170 1.41093 D44 2.09984 -0.00044 0.00000 -0.07279 -0.07291 2.02693 D45 -2.06941 -0.00043 0.00000 -0.04252 -0.04272 -2.11212 D46 -1.71931 0.00038 0.00000 0.03100 0.03070 -1.68862 D47 -2.75310 0.00039 0.00000 0.02943 0.02953 -2.72357 D48 -2.04250 0.00019 0.00000 -0.06479 -0.06508 -2.10758 D49 0.07144 0.00020 0.00000 -0.03453 -0.03488 0.03656 D50 -2.17461 0.00027 0.00000 0.05917 0.05895 -2.11566 D51 3.07479 0.00028 0.00000 0.05759 0.05778 3.13257 D52 -2.49780 0.00008 0.00000 -0.03663 -0.03683 -2.53462 D53 -0.38385 0.00009 0.00000 -0.00637 -0.00663 -0.39048 D54 -2.63492 0.00050 0.00000 0.05739 0.05718 -2.57774 D55 2.61447 0.00051 0.00000 0.05582 0.05602 2.67049 D56 -2.95811 0.00031 0.00000 -0.03840 -0.03859 -2.99670 D57 -0.84417 0.00032 0.00000 -0.00814 -0.00840 -0.85257 D58 -0.95604 0.00082 0.00000 0.02734 0.02704 -0.92900 D59 1.68355 0.00011 0.00000 -0.00762 -0.00797 1.67557 D60 2.70722 0.00016 0.00000 -0.00130 -0.00179 2.70542 D61 0.07840 0.00032 0.00000 -0.03696 -0.03718 0.04121 D62 2.24562 0.00034 0.00000 -0.03417 -0.03438 2.21124 D63 -2.46609 -0.00027 0.00000 -0.00097 -0.00100 -2.46709 D64 -1.44242 -0.00022 0.00000 0.00535 0.00518 -1.43724 D65 2.21194 -0.00006 0.00000 -0.03031 -0.03021 2.18173 D66 -1.90402 -0.00004 0.00000 -0.02752 -0.02740 -1.93142 D67 1.99491 0.00003 0.00000 0.03321 0.03345 2.02836 D68 3.01858 0.00008 0.00000 0.03953 0.03963 3.05821 D69 0.38976 0.00024 0.00000 0.00387 0.00423 0.39400 D70 2.55698 0.00026 0.00000 0.00666 0.00704 2.56403 D71 2.44476 -0.00008 0.00000 0.04066 0.04033 2.48509 D72 -2.81476 -0.00003 0.00000 0.04699 0.04651 -2.76825 D73 0.83961 0.00013 0.00000 0.01132 0.01112 0.85073 D74 3.00683 0.00015 0.00000 0.01412 0.01393 3.02076 D75 -1.38921 0.00078 0.00000 0.00959 0.00958 -1.37963 D76 2.29389 -0.00064 0.00000 0.00184 0.00162 2.29551 D77 0.50829 0.00003 0.00000 0.02264 0.02249 0.53077 D78 0.85600 -0.00003 0.00000 0.00539 0.00517 0.86117 D79 -2.08776 0.00032 0.00000 0.02367 0.02346 -2.06430 D80 1.16993 0.00023 0.00000 0.00148 0.00176 1.17169 D81 1.61580 0.00017 0.00000 0.01338 0.01322 1.62902 D82 1.18094 -0.00021 0.00000 -0.03638 -0.03709 1.14385 D83 -3.05118 -0.00045 0.00000 -0.02762 -0.02727 -3.07845 D84 -0.09770 0.00052 0.00000 0.08331 0.08313 -0.01457 D85 -1.68935 0.00020 0.00000 0.03860 0.03836 -1.65098 D86 1.05772 0.00054 0.00000 0.06494 0.06440 1.12211 D87 -0.40831 0.00002 0.00000 0.02468 0.02521 -0.38310 D88 -1.99995 -0.00031 0.00000 -0.02002 -0.01955 -2.01951 D89 0.74711 0.00003 0.00000 0.00632 0.00648 0.75359 D90 -1.89344 0.00040 0.00000 0.10017 0.10035 -1.79309 D91 2.79810 0.00007 0.00000 0.05547 0.05559 2.85369 D92 -0.73802 0.00041 0.00000 0.08180 0.08162 -0.65641 D93 1.91882 0.00075 0.00000 0.04232 0.04201 1.96083 D94 0.32718 0.00042 0.00000 -0.00238 -0.00276 0.32442 D95 3.07424 0.00076 0.00000 0.02396 0.02328 3.09752 D96 -0.04099 -0.00022 0.00000 0.01932 0.01943 -0.02156 D97 -0.49469 0.00002 0.00000 0.02830 0.02852 -0.46617 D98 -0.51351 -0.00005 0.00000 0.04454 0.04498 -0.46853 D99 1.33107 -0.00104 0.00000 0.00815 0.00831 1.33939 D100 -2.38515 0.00054 0.00000 0.01822 0.01846 -2.36668 D101 0.29499 -0.00009 0.00000 0.03105 0.03083 0.32582 D102 -0.15870 0.00015 0.00000 0.04004 0.03992 -0.11879 D103 -0.17752 0.00008 0.00000 0.05628 0.05638 -0.12114 D104 1.66706 -0.00091 0.00000 0.01989 0.01971 1.68677 D105 -2.04917 0.00067 0.00000 0.02995 0.02987 -2.01930 D106 -0.74893 0.00000 0.00000 -0.00738 -0.00743 -0.75637 D107 -1.20263 0.00024 0.00000 0.00160 0.00165 -1.20097 D108 -1.22145 0.00017 0.00000 0.01784 0.01812 -1.20333 D109 0.62313 -0.00082 0.00000 -0.01855 -0.01855 0.60458 D110 -3.09309 0.00076 0.00000 -0.00848 -0.00840 -3.10149 D111 2.00103 0.00017 0.00000 0.01602 0.01580 2.01683 D112 1.54733 0.00041 0.00000 0.02500 0.02489 1.57223 D113 1.52851 0.00034 0.00000 0.04124 0.04135 1.56987 D114 -2.91009 -0.00066 0.00000 0.00485 0.00469 -2.90540 D115 -0.34313 0.00093 0.00000 0.01492 0.01484 -0.32829 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.108700 0.001800 NO RMS Displacement 0.021404 0.001200 NO Predicted change in Energy=-3.720828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210534 0.583547 0.066699 2 1 0 0.224827 -0.331883 -0.290830 3 1 0 -1.281172 0.623445 -0.046809 4 6 0 0.516103 1.769395 -0.059203 5 1 0 -0.011796 2.702747 0.027938 6 6 0 1.880883 1.776049 0.134188 7 1 0 2.459710 0.923585 -0.169762 8 1 0 2.414770 2.708448 0.076065 9 6 0 -0.051392 0.160574 1.997811 10 1 0 -0.662422 0.973720 2.345322 11 1 0 -0.542917 -0.796957 2.041076 12 6 0 1.326078 0.212834 2.217120 13 1 0 1.891052 -0.697655 2.118788 14 6 0 2.003034 1.414002 2.119039 15 1 0 1.511902 2.317727 2.427781 16 1 0 3.070136 1.429100 2.254678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074885 0.000000 3 H 1.077378 1.800065 0.000000 4 C 1.396456 2.133978 2.131561 0.000000 5 H 2.128851 3.060487 2.437293 1.075832 0.000000 6 C 2.408451 2.714136 3.370437 1.378430 2.110045 7 H 2.702174 2.566234 3.754917 2.122552 3.051695 8 H 3.377502 3.764848 4.245271 2.122512 2.427050 9 C 1.983287 2.357263 2.430449 2.672390 3.216304 10 H 2.355539 3.072639 2.495564 2.793521 2.963633 11 H 2.431961 2.498702 2.630937 3.481215 4.072191 12 C 2.668879 2.792719 3.477317 2.874124 3.575205 13 H 3.204561 2.952347 4.061788 3.566576 4.422128 14 C 3.130757 3.466641 4.012716 2.661204 3.176965 15 H 3.398364 4.008472 4.098226 2.734479 2.868649 16 H 4.032990 4.204338 4.987966 3.463081 4.009844 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.076004 1.802272 0.000000 9 C 3.133135 3.403850 4.033204 0.000000 10 H 3.464281 4.009473 4.198562 1.074862 0.000000 11 H 4.016390 4.106561 4.989695 1.077188 1.800596 12 C 2.662715 2.736329 3.463735 1.395798 2.132960 13 H 3.171427 2.861688 4.006063 2.127036 3.060236 14 C 2.021295 2.384885 2.453337 2.409657 2.711034 15 H 2.385400 3.096644 2.549197 2.698532 2.557507 16 H 2.455845 2.550702 2.610094 3.379213 3.761326 11 12 13 14 15 11 H 0.000000 12 C 2.131622 0.000000 13 H 2.437233 1.076036 0.000000 14 C 3.372875 1.382279 2.114624 0.000000 15 H 3.751411 2.123555 3.054793 1.073895 0.000000 16 H 4.249130 2.126605 2.435527 1.075794 1.802141 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 -0.936133 -1.229200 -0.234709 2 1 0 -0.796155 -1.330465 -1.295619 3 1 0 -1.245820 -2.141742 0.247062 4 6 0 -1.411326 -0.016734 0.269481 5 1 0 -1.816416 -0.002462 1.266032 6 6 0 -0.997059 1.178073 -0.279051 7 1 0 -0.809784 1.235425 -1.335346 8 1 0 -1.340963 2.101427 0.153303 9 6 0 0.990040 -1.188908 0.236098 10 1 0 0.852183 -1.291154 1.297169 11 1 0 1.338741 -2.089043 -0.241915 12 6 0 1.410723 0.041150 -0.272073 13 1 0 1.802972 0.069682 -1.273661 14 6 0 0.945059 1.219937 0.279572 15 1 0 0.756455 1.264268 1.335846 16 1 0 1.250971 2.158159 -0.148784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6047019 4.0742082 2.4881645 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 232.3395733553 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) = -231.619241893 A.U. after 12 cycles Convg = 0.8978D-08 -V/T = 2.0015 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 -0.000824301 -0.003353599 0.003753868 2 1 0.000212913 0.000849341 -0.001614583 3 1 0.000771864 -0.000311384 -0.000668889 4 6 -0.003229231 0.000237789 -0.000422000 5 1 -0.000612655 -0.000304374 0.000079245 6 6 0.004225101 0.001655891 -0.006246539 7 1 -0.000168691 0.000357380 -0.000009070 8 1 0.000144506 -0.000033207 0.000157865 9 6 -0.003116850 0.001703585 -0.004453936 10 1 0.000672004 -0.000475166 0.001969868 11 1 0.000016860 0.000727780 0.000462838 12 6 0.000723634 0.000086090 -0.000267249 13 1 -0.000279571 -0.000090268 0.000556953 14 6 0.001077396 -0.000984251 0.006931354 15 1 0.000209909 -0.000072979 0.000275694 16 1 0.000177111 0.000007371 -0.000505417 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931354 RMS 0.001993870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002454479 RMS 0.000381974 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00544 0.00228 0.01630 0.02365 0.02633 Eigenvalues --- 0.03042 0.03121 0.03313 0.03668 0.03817 Eigenvalues --- 0.04084 0.04396 0.04653 0.04710 0.04818 Eigenvalues --- 0.05191 0.05740 0.05821 0.05880 0.06255 Eigenvalues --- 0.07081 0.07669 0.07866 0.09342 0.10176 Eigenvalues --- 0.10752 0.11034 0.13578 0.19656 0.20507 Eigenvalues --- 0.24417 0.25965 0.26815 0.27977 0.28140 Eigenvalues --- 0.29471 0.29769 0.30731 0.35460 0.36981 Eigenvalues --- 0.37230 0.37258 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 D2 1 0.37241 0.31063 0.30835 0.19657 0.18843 R13 D3 R7 D4 D90 1 0.16870 0.16733 0.16048 0.15824 0.14106 RFO step: Lambda0=8.169107251D-04 Lambda=-2.89108177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01004280 RMS(Int)= 0.00029339 Iteration 2 RMS(Cart)= 0.00016563 RMS(Int)= 0.00020517 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03124 -0.00044 0.00000 -0.00403 -0.00363 2.02761 R2 2.03595 -0.00019 0.00000 -0.00148 -0.00158 2.03437 R3 2.63892 0.00068 0.00000 -0.01800 -0.01779 2.62113 R4 3.74787 -0.00087 0.00000 0.13827 0.13798 3.88585 R5 4.45132 0.00020 0.00000 0.06357 0.06355 4.51488 R6 4.59574 -0.00071 0.00000 0.11412 0.11425 4.70999 R7 5.04345 0.00021 0.00000 0.06092 0.06058 5.10403 R8 4.45458 0.00011 0.00000 0.05179 0.05164 4.50623 R9 5.27747 0.00058 0.00000 -0.02413 -0.02406 5.25342 R10 4.59288 -0.00066 0.00000 0.11602 0.11620 4.70908 R11 2.03303 0.00004 0.00000 -0.00072 -0.00072 2.03231 R12 2.60485 0.00245 0.00000 0.02077 0.02084 2.62570 R13 5.05008 -0.00030 0.00000 0.05811 0.05771 5.10779 R14 5.27899 0.00033 0.00000 -0.01121 -0.01115 5.26784 R15 5.02895 0.00136 0.00000 0.00762 0.00767 5.03661 R16 5.16742 0.00068 0.00000 -0.00052 -0.00045 5.16697 R17 2.03013 -0.00053 0.00000 -0.00111 -0.00116 2.02898 R18 2.03335 -0.00035 0.00000 -0.00036 -0.00029 2.03307 R19 3.81969 0.00121 0.00000 -0.00278 -0.00273 3.81696 R20 4.50775 0.00079 0.00000 0.00684 0.00689 4.51465 R21 4.64087 0.00035 0.00000 0.00583 0.00579 4.64666 R22 5.17091 0.00079 0.00000 -0.03201 -0.03191 5.13901 R23 4.50678 0.00073 0.00000 -0.00704 -0.00700 4.49977 R24 4.63613 0.00088 0.00000 0.02055 0.02051 4.65664 R25 2.03120 -0.00047 0.00000 -0.00353 -0.00338 2.02782 R26 2.03559 -0.00010 0.00000 -0.00082 -0.00090 2.03469 R27 2.63768 0.00097 0.00000 -0.01800 -0.01782 2.61986 R28 2.03341 -0.00012 0.00000 -0.00147 -0.00147 2.03195 R29 2.61213 0.00020 0.00000 0.00299 0.00305 2.61518 R30 2.02937 -0.00023 0.00000 -0.00036 -0.00041 2.02895 R31 2.03296 0.00004 0.00000 0.00069 0.00076 2.03372 A1 1.98121 0.00032 0.00000 0.01528 0.01420 1.99541 A2 2.07427 -0.00067 0.00000 0.01005 0.00876 2.08302 A3 2.14186 0.00057 0.00000 -0.04441 -0.04450 2.09736 A4 1.41208 0.00077 0.00000 -0.02332 -0.02342 1.38866 A5 2.06706 -0.00009 0.00000 0.01621 0.01581 2.08286 A6 1.47579 0.00036 0.00000 0.00609 0.00614 1.48193 A7 1.54153 0.00012 0.00000 -0.00556 -0.00548 1.53605 A8 2.29453 0.00031 0.00000 -0.01180 -0.01174 2.28279 A9 2.24766 0.00003 0.00000 -0.03635 -0.03624 2.21142 A10 1.46159 -0.00011 0.00000 -0.01562 -0.01556 1.44603 A11 0.77055 -0.00002 0.00000 -0.01468 -0.01472 0.75582 A12 0.86850 -0.00009 0.00000 -0.01345 -0.01340 0.85511 A13 0.85755 0.00019 0.00000 -0.01506 -0.01492 0.84263 A14 2.06473 -0.00021 0.00000 0.00243 0.00194 2.06666 A15 2.10208 0.00020 0.00000 0.00085 0.00052 2.10260 A16 1.67452 -0.00001 0.00000 0.02114 0.02108 1.69560 A17 1.85227 -0.00006 0.00000 0.02101 0.02103 1.87331 A18 2.06040 0.00005 0.00000 0.01103 0.01093 2.07134 A19 1.93450 -0.00020 0.00000 0.01286 0.01280 1.94730 A20 1.54117 -0.00009 0.00000 0.01388 0.01401 1.55518 A21 1.90047 0.00005 0.00000 0.01632 0.01621 1.91667 A22 1.50180 0.00016 0.00000 0.01698 0.01692 1.51872 A23 1.67616 0.00045 0.00000 -0.01124 -0.01124 1.66491 A24 1.87372 0.00017 0.00000 -0.00746 -0.00759 1.86613 A25 0.93753 0.00021 0.00000 -0.00859 -0.00865 0.92888 A26 1.04488 0.00012 0.00000 -0.01173 -0.01180 1.03307 A27 1.03926 -0.00005 0.00000 -0.00500 -0.00513 1.03413 A28 0.96174 -0.00002 0.00000 -0.00859 -0.00865 0.95309 A29 2.08281 -0.00019 0.00000 -0.00959 -0.00969 2.07312 A30 2.08044 0.00031 0.00000 0.00201 0.00201 2.08245 A31 2.21419 -0.00067 0.00000 -0.00289 -0.00293 2.21126 A32 1.98776 0.00029 0.00000 0.00238 0.00240 1.99015 A33 2.13598 -0.00017 0.00000 -0.00211 -0.00232 2.13366 A34 1.44172 0.00006 0.00000 0.00706 0.00711 1.44883 A35 1.50266 0.00008 0.00000 0.02188 0.02188 1.52453 A36 1.49952 -0.00002 0.00000 0.00690 0.00695 1.50648 A37 0.76233 -0.00010 0.00000 -0.00093 -0.00094 0.76139 A38 1.30373 0.00021 0.00000 0.01179 0.01181 1.31554 A39 0.77032 0.00002 0.00000 -0.01261 -0.01274 0.75758 A40 0.86789 -0.00009 0.00000 -0.01276 -0.01279 0.85511 A41 2.13951 0.00066 0.00000 -0.03602 -0.03620 2.10331 A42 1.47742 0.00036 0.00000 0.00533 0.00545 1.48287 A43 0.85696 0.00016 0.00000 -0.01490 -0.01477 0.84219 A44 1.41038 0.00079 0.00000 -0.01817 -0.01829 1.39209 A45 1.54299 0.00008 0.00000 -0.00662 -0.00655 1.53643 A46 2.24515 0.00016 0.00000 -0.03532 -0.03520 2.20995 A47 2.29556 0.00027 0.00000 -0.01265 -0.01261 2.28294 A48 1.45940 0.00003 0.00000 -0.01463 -0.01454 1.44486 A49 1.98242 0.00014 0.00000 0.00964 0.00863 1.99105 A50 2.07360 -0.00060 0.00000 0.01153 0.01069 2.08429 A51 2.06836 -0.00009 0.00000 0.01603 0.01562 2.08398 A52 1.04674 0.00043 0.00000 -0.00840 -0.00852 1.03822 A53 1.92431 -0.00007 0.00000 0.01633 0.01623 1.94054 A54 1.67508 0.00058 0.00000 -0.00539 -0.00545 1.66963 A55 0.96512 0.00019 0.00000 -0.00661 -0.00674 0.95838 A56 1.53072 0.00006 0.00000 0.01668 0.01684 1.54756 A57 1.87433 0.00023 0.00000 -0.00117 -0.00142 1.87291 A58 1.85617 0.00010 0.00000 0.02346 0.02341 1.87958 A59 1.49327 0.00005 0.00000 0.01533 0.01527 1.50854 A60 2.06249 -0.00014 0.00000 0.00572 0.00514 2.06763 A61 2.09982 0.00029 0.00000 0.00329 0.00276 2.10259 A62 2.06197 -0.00009 0.00000 0.00844 0.00824 2.07021 A63 0.86178 0.00014 0.00000 0.00114 0.00109 0.86287 A64 0.85224 0.00030 0.00000 0.00231 0.00233 0.85457 A65 1.47112 -0.00046 0.00000 0.00021 0.00025 1.47137 A66 2.28572 0.00001 0.00000 0.00881 0.00870 2.29441 A67 1.76780 -0.00006 0.00000 -0.00284 -0.00282 1.76498 A68 0.76292 -0.00024 0.00000 -0.00107 -0.00108 0.76184 A69 2.13713 -0.00029 0.00000 0.00751 0.00735 2.14448 A70 1.50470 -0.00021 0.00000 0.01307 0.01308 1.51778 A71 2.21402 -0.00023 0.00000 -0.00631 -0.00638 2.20763 A72 1.44259 0.00001 0.00000 0.01499 0.01500 1.45759 A73 1.50186 -0.00034 0.00000 -0.00031 -0.00028 1.50158 A74 2.07934 -0.00021 0.00000 -0.00415 -0.00416 2.07518 A75 2.08177 0.00041 0.00000 -0.00016 -0.00011 2.08167 A76 1.98841 0.00013 0.00000 0.00040 0.00035 1.98876 D1 2.83740 -0.00034 0.00000 0.02843 0.02851 2.86592 D2 -0.66410 -0.00020 0.00000 0.07503 0.07508 -0.58902 D3 -1.43523 -0.00036 0.00000 0.06242 0.06263 -1.37260 D4 -1.80073 -0.00025 0.00000 0.06111 0.06129 -1.73944 D5 0.31172 0.00031 0.00000 -0.04817 -0.04841 0.26332 D6 3.09341 0.00045 0.00000 -0.00157 -0.00184 3.09157 D7 2.32227 0.00029 0.00000 -0.01417 -0.01429 2.30798 D8 1.95677 0.00040 0.00000 -0.01549 -0.01562 1.94115 D9 -1.66228 0.00020 0.00000 -0.02340 -0.02350 -1.68577 D10 1.11941 0.00034 0.00000 0.02319 0.02307 1.14248 D11 0.34827 0.00018 0.00000 0.01059 0.01062 0.35889 D12 -0.01723 0.00029 0.00000 0.00928 0.00929 -0.00794 D13 -2.03191 0.00004 0.00000 -0.02997 -0.02997 -2.06188 D14 0.74977 0.00018 0.00000 0.01663 0.01660 0.76637 D15 -0.02136 0.00002 0.00000 0.00403 0.00415 -0.01722 D16 -0.38686 0.00013 0.00000 0.00271 0.00281 -0.38405 D17 -2.99196 0.00027 0.00000 -0.01977 -0.01973 -3.01169 D18 2.03418 -0.00009 0.00000 -0.02284 -0.02262 2.01156 D19 -2.10287 0.00007 0.00000 -0.01012 -0.01012 -2.11298 D20 -0.84796 0.00017 0.00000 -0.01751 -0.01768 -0.86564 D21 -2.10500 -0.00020 0.00000 -0.02058 -0.02057 -2.12558 D22 0.04114 -0.00003 0.00000 -0.00786 -0.00807 0.03307 D23 -2.57327 0.00018 0.00000 -0.00051 -0.00062 -2.57389 D24 2.45287 -0.00019 0.00000 -0.00358 -0.00351 2.44936 D25 -1.68417 -0.00002 0.00000 0.00914 0.00899 -1.67518 D26 2.67523 0.00025 0.00000 0.00624 0.00627 2.68151 D27 1.41819 -0.00011 0.00000 0.00317 0.00338 1.42157 D28 -2.71886 0.00006 0.00000 0.01588 0.01589 -2.70297 D29 -1.99005 -0.00052 0.00000 -0.00445 -0.00449 -1.99454 D30 0.60966 -0.00049 0.00000 -0.03941 -0.03952 0.57015 D31 -3.09374 0.00038 0.00000 -0.04877 -0.04889 3.14055 D32 -1.20026 0.00009 0.00000 -0.03883 -0.03891 -1.23918 D33 -2.89097 -0.00041 0.00000 0.00535 0.00536 -2.88561 D34 -0.31118 0.00047 0.00000 -0.00401 -0.00402 -0.31520 D35 1.58229 0.00018 0.00000 0.00593 0.00596 1.58825 D36 1.34151 -0.00048 0.00000 -0.00709 -0.00696 1.33456 D37 -2.36189 0.00040 0.00000 -0.01644 -0.01633 -2.37822 D38 -0.46841 0.00011 0.00000 -0.00651 -0.00635 -0.47477 D39 1.68966 -0.00042 0.00000 -0.01120 -0.01123 1.67843 D40 -2.01374 0.00046 0.00000 -0.02056 -0.02061 -2.03435 D41 -0.12027 0.00017 0.00000 -0.01063 -0.01063 -0.13090 D42 2.44589 -0.00008 0.00000 -0.00125 -0.00128 2.44461 D43 1.41093 -0.00008 0.00000 0.00300 0.00318 1.41411 D44 2.02693 -0.00013 0.00000 -0.02351 -0.02333 2.00360 D45 -2.11212 -0.00011 0.00000 -0.02089 -0.02092 -2.13304 D46 -1.68862 0.00013 0.00000 0.01018 0.00999 -1.67862 D47 -2.72357 0.00014 0.00000 0.01444 0.01445 -2.70912 D48 -2.10758 0.00008 0.00000 -0.01208 -0.01206 -2.11963 D49 0.03656 0.00010 0.00000 -0.00946 -0.00964 0.02691 D50 -2.11566 0.00017 0.00000 0.00833 0.00818 -2.10748 D51 3.13257 0.00018 0.00000 0.01258 0.01263 -3.13798 D52 -2.53462 0.00013 0.00000 -0.01394 -0.01388 -2.54850 D53 -0.39048 0.00015 0.00000 -0.01131 -0.01146 -0.40195 D54 -2.57774 0.00034 0.00000 0.00447 0.00428 -2.57346 D55 2.67049 0.00035 0.00000 0.00872 0.00874 2.67923 D56 -2.99670 0.00030 0.00000 -0.01780 -0.01777 -3.01447 D57 -0.85257 0.00032 0.00000 -0.01517 -0.01536 -0.86792 D58 -0.92900 0.00055 0.00000 -0.02096 -0.02057 -0.94957 D59 1.67557 0.00037 0.00000 -0.02373 -0.02396 1.65162 D60 2.70542 -0.00018 0.00000 -0.02690 -0.02713 2.67829 D61 0.04121 -0.00004 0.00000 -0.00740 -0.00770 0.03351 D62 2.21124 0.00009 0.00000 -0.00326 -0.00344 2.20780 D63 -2.46709 0.00015 0.00000 -0.00543 -0.00542 -2.47251 D64 -1.43724 -0.00040 0.00000 -0.00860 -0.00859 -1.44583 D65 2.18173 -0.00026 0.00000 0.01090 0.01084 2.19257 D66 -1.93142 -0.00013 0.00000 0.01504 0.01510 -1.91632 D67 2.02836 0.00040 0.00000 -0.00890 -0.00882 2.01954 D68 3.05821 -0.00015 0.00000 -0.01208 -0.01199 3.04622 D69 0.39400 -0.00001 0.00000 0.00743 0.00744 0.40143 D70 2.56403 0.00012 0.00000 0.01156 0.01170 2.57573 D71 2.48509 0.00032 0.00000 -0.00922 -0.00933 2.47576 D72 -2.76825 -0.00024 0.00000 -0.01239 -0.01250 -2.78074 D73 0.85073 -0.00009 0.00000 0.00711 0.00693 0.85766 D74 3.02076 0.00004 0.00000 0.01125 0.01119 3.03195 D75 -1.37963 0.00081 0.00000 0.00299 0.00285 -1.37678 D76 2.29551 -0.00004 0.00000 0.01173 0.01161 2.30712 D77 0.53077 -0.00026 0.00000 -0.01761 -0.01771 0.51307 D78 0.86117 0.00001 0.00000 0.00124 0.00103 0.86220 D79 -2.06430 0.00033 0.00000 -0.01295 -0.01290 -2.07720 D80 1.17169 0.00032 0.00000 0.00769 0.00772 1.17940 D81 1.62902 0.00002 0.00000 0.00992 0.00969 1.63871 D82 1.14385 0.00017 0.00000 0.00813 0.00796 1.15181 D83 -3.07845 0.00005 0.00000 0.02017 0.02012 -3.05833 D84 -0.01457 0.00019 0.00000 0.00793 0.00792 -0.00665 D85 -1.65098 0.00011 0.00000 -0.02511 -0.02530 -1.67628 D86 1.12211 0.00027 0.00000 0.02915 0.02903 1.15115 D87 -0.38310 0.00005 0.00000 0.00081 0.00093 -0.38217 D88 -2.01951 -0.00002 0.00000 -0.03223 -0.03229 -2.05180 D89 0.75359 0.00014 0.00000 0.02203 0.02204 0.77562 D90 -1.79309 -0.00053 0.00000 0.04976 0.05001 -1.74308 D91 2.85369 -0.00061 0.00000 0.01672 0.01679 2.87048 D92 -0.65641 -0.00045 0.00000 0.07098 0.07112 -0.58529 D93 1.96083 0.00036 0.00000 -0.01785 -0.01799 1.94285 D94 0.32442 0.00029 0.00000 -0.05089 -0.05121 0.27322 D95 3.09752 0.00045 0.00000 0.00336 0.00312 3.10064 D96 -0.02156 0.00002 0.00000 0.00434 0.00440 -0.01716 D97 -0.46617 -0.00029 0.00000 -0.00254 -0.00246 -0.46863 D98 -0.46853 -0.00016 0.00000 -0.01244 -0.01222 -0.48075 D99 1.33939 -0.00052 0.00000 0.00094 0.00107 1.34045 D100 -2.36668 0.00015 0.00000 -0.00647 -0.00632 -2.37301 D101 0.32582 0.00010 0.00000 0.00117 0.00101 0.32683 D102 -0.11879 -0.00021 0.00000 -0.00570 -0.00586 -0.12464 D103 -0.12114 -0.00007 0.00000 -0.01560 -0.01562 -0.13676 D104 1.68677 -0.00043 0.00000 -0.00222 -0.00233 1.68444 D105 -2.01930 0.00024 0.00000 -0.00963 -0.00972 -2.02902 D106 -0.75637 0.00013 0.00000 -0.03001 -0.03020 -0.78656 D107 -1.20097 -0.00018 0.00000 -0.03689 -0.03706 -1.23804 D108 -1.20333 -0.00005 0.00000 -0.04679 -0.04682 -1.25015 D109 0.60458 -0.00041 0.00000 -0.03341 -0.03353 0.57105 D110 -3.10149 0.00026 0.00000 -0.04082 -0.04092 3.14077 D111 2.01683 0.00028 0.00000 0.02366 0.02357 2.04041 D112 1.57223 -0.00003 0.00000 0.01678 0.01671 1.58893 D113 1.56987 0.00010 0.00000 0.00689 0.00695 1.57681 D114 -2.90540 -0.00026 0.00000 0.02026 0.02023 -2.88517 D115 -0.32829 0.00041 0.00000 0.01286 0.01285 -0.31544 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.067630 0.001800 NO RMS Displacement 0.010082 0.001200 NO Predicted change in Energy= 3.150637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216185 0.597963 0.030911 2 1 0 0.235776 -0.320504 -0.290650 3 1 0 -1.287098 0.626293 -0.075331 4 6 0 0.506877 1.778422 -0.056158 5 1 0 -0.024246 2.710540 0.019088 6 6 0 1.882942 1.777631 0.136317 7 1 0 2.446808 0.915635 -0.166704 8 1 0 2.425539 2.703780 0.063559 9 6 0 -0.042402 0.150387 2.030375 10 1 0 -0.649399 0.975571 2.349934 11 1 0 -0.542229 -0.802589 2.066669 12 6 0 1.331216 0.205784 2.209625 13 1 0 1.896133 -0.705302 2.126117 14 6 0 2.002593 1.412536 2.119290 15 1 0 1.502930 2.309139 2.434281 16 1 0 3.069006 1.433394 2.262577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072964 0.000000 3 H 1.076543 1.806082 0.000000 4 C 1.387040 2.129312 2.132162 0.000000 5 H 2.121311 3.057904 2.438811 1.075453 0.000000 6 C 2.410199 2.701412 3.379279 1.389460 2.126365 7 H 2.689144 2.536151 3.746214 2.126018 3.059790 8 H 3.378496 3.750576 4.256632 2.133515 2.450198 9 C 2.056303 2.384592 2.491937 2.702929 3.255762 10 H 2.389170 3.071812 2.531909 2.787620 2.972167 11 H 2.492422 2.528765 2.680429 3.502661 4.099143 12 C 2.700935 2.779990 3.500488 2.878628 3.592984 13 H 3.248119 2.957300 4.092979 3.586258 4.449203 14 C 3.154018 3.454400 4.031948 2.665261 3.194329 15 H 3.414625 3.993238 4.112709 2.734240 2.885575 16 H 4.058418 4.197894 5.009278 3.472763 4.028964 6 7 8 9 10 6 C 0.000000 7 H 1.073688 0.000000 8 H 1.075852 1.803036 0.000000 9 C 3.153145 3.407187 4.059423 0.000000 10 H 3.457766 3.990433 4.203506 1.073075 0.000000 11 H 4.033019 4.107869 5.011459 1.076712 1.803767 12 C 2.659645 2.719444 3.470322 1.386371 2.129576 13 H 3.181892 2.861418 4.019485 2.121153 3.058621 14 C 2.019850 2.381178 2.464189 2.404772 2.697628 15 H 2.389047 3.098045 2.574349 2.685405 2.533385 16 H 2.458908 2.560589 2.619850 3.373556 3.747501 11 12 13 14 15 11 H 0.000000 12 C 2.132380 0.000000 13 H 2.441026 1.075259 0.000000 14 C 3.374265 1.383892 2.120523 0.000000 15 H 3.741746 2.122278 3.055558 1.073676 0.000000 16 H 4.251942 2.128320 2.443005 1.076198 1.802500 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 -1.010275 -1.199481 -0.239883 2 1 0 -0.834783 -1.290422 -1.294484 3 1 0 -1.336966 -2.108519 0.235372 4 6 0 -1.413712 0.021808 0.279322 5 1 0 -1.830742 0.043860 1.270382 6 6 0 -0.958326 1.209839 -0.279073 7 1 0 -0.765958 1.244475 -1.334819 8 1 0 -1.283902 2.146665 0.137840 9 6 0 0.989288 -1.215057 0.239584 10 1 0 0.817595 -1.305022 1.295007 11 1 0 1.301927 -2.129994 -0.234182 12 6 0 1.409780 -0.000857 -0.280925 13 1 0 1.817941 0.016605 -1.275552 14 6 0 0.982214 1.189348 0.280999 15 1 0 0.799829 1.227929 1.338367 16 1 0 1.321250 2.120818 -0.138073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046637 4.0041360 2.4661372 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 231.6558617616 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) = -231.618984732 A.U. after 12 cycles Convg = 0.6726D-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 0.001610665 0.002091002 -0.000629275 2 1 -0.000111486 0.000193363 -0.001647720 3 1 0.000800865 -0.000238192 0.000136640 4 6 -0.004232244 -0.004185814 -0.003791701 5 1 0.000404594 0.000174067 0.000892450 6 6 0.002461202 -0.000475941 0.005284183 7 1 0.000256111 0.000684209 -0.002054032 8 1 -0.000157713 0.000031635 0.000210771 9 6 0.001431003 -0.000291098 0.001192143 10 1 0.000317006 0.000056069 0.001452051 11 1 0.000447000 0.000728547 -0.000471836 12 6 -0.008066723 -0.005637773 0.003993243 13 1 0.000222422 -0.000067264 -0.000691371 14 6 0.004425759 0.007007701 -0.005332796 15 1 0.000398618 -0.000053163 0.001576864 16 1 -0.000207081 -0.000017347 -0.000119613 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066723 RMS 0.002584277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005015735 RMS 0.000547431 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00966 0.00224 0.01652 0.02377 0.02619 Eigenvalues --- 0.03059 0.03124 0.03283 0.03664 0.03822 Eigenvalues --- 0.04084 0.04426 0.04616 0.04760 0.04949 Eigenvalues --- 0.05160 0.05733 0.05814 0.05902 0.06255 Eigenvalues --- 0.07019 0.07642 0.07809 0.09318 0.10083 Eigenvalues --- 0.10690 0.11004 0.13458 0.19585 0.20513 Eigenvalues --- 0.24445 0.26290 0.26840 0.28205 0.28450 Eigenvalues --- 0.29618 0.29719 0.30686 0.35719 0.37194 Eigenvalues --- 0.37230 0.37350 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D2 1 0.38461 0.31467 0.31372 0.18881 0.17895 D3 R13 R5 D4 D90 1 0.17172 0.17076 0.16877 0.16550 0.15686 RFO step: Lambda0=1.536937037D-04 Lambda=-4.86574419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00900197 RMS(Int)= 0.00012417 Iteration 2 RMS(Cart)= 0.00006583 RMS(Int)= 0.00007574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02761 -0.00002 0.00000 0.00083 0.00095 2.02856 R2 2.03437 -0.00078 0.00000 -0.00023 -0.00024 2.03414 R3 2.62113 -0.00206 0.00000 0.00358 0.00363 2.62476 R4 3.88585 0.00067 0.00000 -0.05204 -0.05206 3.83379 R5 4.51488 0.00084 0.00000 -0.01607 -0.01604 4.49883 R6 4.70999 0.00010 0.00000 -0.04400 -0.04393 4.66606 R7 5.10403 -0.00052 0.00000 -0.03308 -0.03320 5.07082 R8 4.50623 0.00076 0.00000 -0.00917 -0.00916 4.49707 R9 5.25342 -0.00022 0.00000 -0.01378 -0.01378 5.23964 R10 4.70908 0.00000 0.00000 -0.04779 -0.04774 4.66134 R11 2.03231 0.00001 0.00000 0.00027 0.00027 2.03258 R12 2.62570 0.00177 0.00000 0.00698 0.00712 2.63282 R13 5.10779 -0.00010 0.00000 -0.03163 -0.03175 5.07604 R14 5.26784 0.00009 0.00000 -0.02080 -0.02081 5.24702 R15 5.03661 0.00045 0.00000 0.00296 0.00288 5.03949 R16 5.16697 0.00106 0.00000 0.01606 0.01609 5.18306 R17 2.02898 -0.00009 0.00000 -0.00021 -0.00021 2.02877 R18 2.03307 0.00053 0.00000 0.00064 0.00071 2.03378 R19 3.81696 -0.00112 0.00000 -0.00647 -0.00653 3.81043 R20 4.51465 -0.00016 0.00000 -0.01117 -0.01117 4.50347 R21 4.64666 -0.00072 0.00000 -0.01136 -0.01136 4.63530 R22 5.13901 0.00164 0.00000 0.04469 0.04471 5.18371 R23 4.49977 -0.00009 0.00000 -0.00013 -0.00021 4.49956 R24 4.65664 -0.00106 0.00000 -0.01682 -0.01682 4.63982 R25 2.02782 -0.00001 0.00000 0.00086 0.00093 2.02875 R26 2.03469 -0.00087 0.00000 -0.00054 -0.00056 2.03413 R27 2.61986 -0.00170 0.00000 0.00425 0.00428 2.62414 R28 2.03195 0.00023 0.00000 0.00068 0.00068 2.03262 R29 2.61518 0.00502 0.00000 0.01670 0.01681 2.63199 R30 2.02895 -0.00035 0.00000 0.00005 0.00009 2.02904 R31 2.03372 0.00004 0.00000 0.00015 0.00022 2.03394 A1 1.99541 -0.00010 0.00000 -0.00348 -0.00357 1.99184 A2 2.08302 0.00009 0.00000 -0.00532 -0.00551 2.07751 A3 2.09736 0.00002 0.00000 0.02406 0.02403 2.12139 A4 1.38866 0.00014 0.00000 0.02307 0.02313 1.41179 A5 2.08286 -0.00018 0.00000 -0.00463 -0.00472 2.07814 A6 1.48193 0.00009 0.00000 0.00520 0.00526 1.48720 A7 1.53605 0.00006 0.00000 -0.00758 -0.00754 1.52851 A8 2.28279 -0.00040 0.00000 0.00462 0.00461 2.28740 A9 2.21142 0.00015 0.00000 0.01031 0.01019 2.22161 A10 1.44603 0.00066 0.00000 0.01051 0.01052 1.45654 A11 0.75582 -0.00014 0.00000 0.00522 0.00522 0.76104 A12 0.85511 -0.00039 0.00000 0.00458 0.00459 0.85970 A13 0.84263 -0.00054 0.00000 0.00635 0.00638 0.84901 A14 2.06666 0.00003 0.00000 -0.00013 -0.00031 2.06635 A15 2.10260 0.00037 0.00000 -0.00140 -0.00144 2.10116 A16 1.69560 0.00073 0.00000 -0.00849 -0.00852 1.68708 A17 1.87331 0.00053 0.00000 -0.00360 -0.00371 1.86960 A18 2.07134 -0.00046 0.00000 -0.00372 -0.00368 2.06766 A19 1.94730 -0.00006 0.00000 -0.01600 -0.01599 1.93132 A20 1.55518 -0.00006 0.00000 -0.01790 -0.01787 1.53730 A21 1.91667 -0.00049 0.00000 -0.00379 -0.00376 1.91292 A22 1.51872 -0.00033 0.00000 -0.00354 -0.00344 1.51528 A23 1.66491 0.00006 0.00000 0.00914 0.00908 1.67399 A24 1.86613 -0.00026 0.00000 0.00300 0.00288 1.86901 A25 0.92888 0.00055 0.00000 0.00624 0.00626 0.93514 A26 1.03307 0.00040 0.00000 0.00625 0.00628 1.03936 A27 1.03413 0.00020 0.00000 0.00419 0.00418 1.03831 A28 0.95309 0.00015 0.00000 0.00428 0.00428 0.95737 A29 2.07312 -0.00063 0.00000 0.00192 0.00202 2.07514 A30 2.08245 0.00011 0.00000 -0.00057 -0.00053 2.08192 A31 2.21126 0.00018 0.00000 0.00367 0.00352 2.21479 A32 1.99015 0.00029 0.00000 -0.00046 -0.00057 1.98958 A33 2.13366 0.00047 0.00000 0.00386 0.00368 2.13734 A34 1.44883 0.00057 0.00000 -0.00616 -0.00617 1.44266 A35 1.52453 -0.00012 0.00000 -0.01645 -0.01639 1.50815 A36 1.50648 -0.00020 0.00000 0.00025 0.00032 1.50680 A37 0.76139 0.00004 0.00000 0.00174 0.00176 0.76315 A38 1.31554 0.00004 0.00000 -0.01166 -0.01171 1.30383 A39 0.75758 -0.00024 0.00000 0.00461 0.00458 0.76217 A40 0.85511 -0.00045 0.00000 0.00401 0.00401 0.85912 A41 2.10331 0.00007 0.00000 0.01932 0.01924 2.12255 A42 1.48287 -0.00002 0.00000 0.00735 0.00741 1.49028 A43 0.84219 -0.00060 0.00000 0.00644 0.00648 0.84867 A44 1.39209 0.00035 0.00000 0.01962 0.01969 1.41177 A45 1.53643 0.00013 0.00000 -0.00568 -0.00564 1.53080 A46 2.20995 -0.00015 0.00000 0.01000 0.00989 2.21984 A47 2.28294 -0.00049 0.00000 0.00660 0.00660 2.28954 A48 1.44486 0.00045 0.00000 0.00989 0.00990 1.45476 A49 1.99105 0.00040 0.00000 -0.00129 -0.00136 1.98969 A50 2.08429 -0.00014 0.00000 -0.00610 -0.00621 2.07808 A51 2.08398 -0.00032 0.00000 -0.00485 -0.00496 2.07902 A52 1.03822 -0.00010 0.00000 0.00276 0.00276 1.04098 A53 1.94054 0.00001 0.00000 -0.01210 -0.01211 1.92843 A54 1.66963 -0.00057 0.00000 0.00313 0.00304 1.67266 A55 0.95838 -0.00009 0.00000 0.00099 0.00097 0.95935 A56 1.54756 -0.00001 0.00000 -0.01369 -0.01365 1.53391 A57 1.87291 -0.00066 0.00000 -0.00429 -0.00445 1.86846 A58 1.87958 0.00020 0.00000 -0.00658 -0.00671 1.87287 A59 1.50854 0.00007 0.00000 0.00382 0.00388 1.51242 A60 2.06763 0.00012 0.00000 -0.00161 -0.00174 2.06589 A61 2.10259 -0.00016 0.00000 -0.00241 -0.00251 2.10008 A62 2.07021 -0.00007 0.00000 -0.00171 -0.00169 2.06852 A63 0.86287 0.00013 0.00000 0.00159 0.00166 0.86453 A64 0.85457 0.00052 0.00000 0.00235 0.00241 0.85698 A65 1.47137 -0.00081 0.00000 -0.00465 -0.00465 1.46672 A66 2.29441 0.00050 0.00000 -0.00217 -0.00224 2.29217 A67 1.76498 -0.00041 0.00000 0.00623 0.00615 1.77113 A68 0.76184 0.00027 0.00000 0.00160 0.00159 0.76343 A69 2.14448 0.00058 0.00000 -0.00431 -0.00445 2.14003 A70 1.51778 0.00026 0.00000 -0.01178 -0.01174 1.50604 A71 2.20763 -0.00015 0.00000 0.00903 0.00881 2.21644 A72 1.45759 0.00047 0.00000 -0.01328 -0.01323 1.44436 A73 1.50158 0.00006 0.00000 0.00295 0.00303 1.50461 A74 2.07518 -0.00067 0.00000 -0.00121 -0.00115 2.07403 A75 2.08167 0.00042 0.00000 0.00217 0.00216 2.08383 A76 1.98876 0.00006 0.00000 -0.00104 -0.00107 1.98769 D1 2.86592 -0.00032 0.00000 0.00013 0.00019 2.86610 D2 -0.58902 -0.00059 0.00000 -0.01932 -0.01928 -0.60830 D3 -1.37260 -0.00040 0.00000 -0.01023 -0.01017 -1.38277 D4 -1.73944 -0.00040 0.00000 -0.00624 -0.00618 -1.74562 D5 0.26332 0.00010 0.00000 0.02851 0.02846 0.29178 D6 3.09157 -0.00017 0.00000 0.00907 0.00899 3.10056 D7 2.30798 0.00001 0.00000 0.01816 0.01811 2.32609 D8 1.94115 0.00002 0.00000 0.02215 0.02210 1.96324 D9 -1.68577 0.00006 0.00000 0.03564 0.03580 -1.64998 D10 1.14248 -0.00022 0.00000 0.01619 0.01633 1.15881 D11 0.35889 -0.00003 0.00000 0.02528 0.02544 0.38433 D12 -0.00794 -0.00002 0.00000 0.02927 0.02943 0.02149 D13 -2.06188 0.00022 0.00000 0.01774 0.01774 -2.04414 D14 0.76637 -0.00006 0.00000 -0.00170 -0.00173 0.76464 D15 -0.01722 0.00013 0.00000 0.00739 0.00738 -0.00983 D16 -0.38405 0.00014 0.00000 0.01138 0.01137 -0.37268 D17 -3.01169 -0.00011 0.00000 0.00069 0.00066 -3.01103 D18 2.01156 -0.00014 0.00000 -0.01493 -0.01487 1.99669 D19 -2.11298 -0.00052 0.00000 -0.01978 -0.01972 -2.13270 D20 -0.86564 0.00010 0.00000 0.00613 0.00611 -0.85954 D21 -2.12558 0.00007 0.00000 -0.00949 -0.00943 -2.13500 D22 0.03307 -0.00032 0.00000 -0.01434 -0.01427 0.01880 D23 -2.57389 0.00034 0.00000 0.02188 0.02177 -2.55212 D24 2.44936 0.00031 0.00000 0.00626 0.00624 2.45560 D25 -1.67518 -0.00008 0.00000 0.00142 0.00140 -1.67379 D26 2.68151 0.00008 0.00000 0.01985 0.01976 2.70127 D27 1.42157 0.00005 0.00000 0.00423 0.00423 1.42580 D28 -2.70297 -0.00033 0.00000 -0.00062 -0.00061 -2.70358 D29 -1.99454 -0.00013 0.00000 -0.01846 -0.01840 -2.01295 D30 0.57015 0.00017 0.00000 0.02097 0.02102 0.59116 D31 3.14055 -0.00019 0.00000 0.02251 0.02257 -3.12006 D32 -1.23918 -0.00022 0.00000 0.02545 0.02554 -1.21363 D33 -2.88561 -0.00002 0.00000 0.00211 0.00213 -2.88348 D34 -0.31520 -0.00038 0.00000 0.00365 0.00368 -0.31152 D35 1.58825 -0.00041 0.00000 0.00659 0.00666 1.59491 D36 1.33456 0.00020 0.00000 0.01680 0.01682 1.35138 D37 -2.37822 -0.00016 0.00000 0.01834 0.01838 -2.35984 D38 -0.47477 -0.00019 0.00000 0.02128 0.02135 -0.45342 D39 1.67843 0.00038 0.00000 0.02333 0.02331 1.70174 D40 -2.03435 0.00002 0.00000 0.02487 0.02487 -2.00949 D41 -0.13090 -0.00001 0.00000 0.02781 0.02784 -0.10306 D42 2.44461 0.00015 0.00000 0.00975 0.00973 2.45434 D43 1.41411 -0.00002 0.00000 0.00836 0.00839 1.42250 D44 2.00360 0.00008 0.00000 -0.01026 -0.01017 1.99342 D45 -2.13304 -0.00014 0.00000 -0.00489 -0.00480 -2.13785 D46 -1.67862 -0.00036 0.00000 0.00440 0.00436 -1.67426 D47 -2.70912 -0.00054 0.00000 0.00300 0.00302 -2.70610 D48 -2.11963 -0.00044 0.00000 -0.01561 -0.01554 -2.13518 D49 0.02691 -0.00065 0.00000 -0.01025 -0.01018 0.01674 D50 -2.10748 -0.00027 0.00000 0.01775 0.01763 -2.08985 D51 -3.13798 -0.00045 0.00000 0.01635 0.01629 -3.12169 D52 -2.54850 -0.00035 0.00000 -0.00226 -0.00227 -2.55077 D53 -0.40195 -0.00057 0.00000 0.00310 0.00310 -0.39885 D54 -2.57346 0.00000 0.00000 0.02089 0.02076 -2.55270 D55 2.67923 -0.00017 0.00000 0.01949 0.01942 2.69864 D56 -3.01447 -0.00007 0.00000 0.00088 0.00085 -3.01362 D57 -0.86792 -0.00029 0.00000 0.00624 0.00622 -0.86170 D58 -0.94957 0.00033 0.00000 0.02611 0.02602 -0.92355 D59 1.65162 -0.00004 0.00000 0.01027 0.01039 1.66201 D60 2.67829 0.00002 0.00000 0.01062 0.01067 2.68896 D61 0.03351 -0.00032 0.00000 -0.01476 -0.01459 0.01892 D62 2.20780 -0.00029 0.00000 -0.01740 -0.01724 2.19056 D63 -2.47251 0.00017 0.00000 0.00425 0.00426 -2.46825 D64 -1.44583 0.00024 0.00000 0.00460 0.00453 -1.44130 D65 2.19257 -0.00010 0.00000 -0.02078 -0.02072 2.17185 D66 -1.91632 -0.00007 0.00000 -0.02342 -0.02338 -1.93970 D67 2.01954 -0.00019 0.00000 0.02063 0.02058 2.04012 D68 3.04622 -0.00012 0.00000 0.02098 0.02086 3.06708 D69 0.40143 -0.00047 0.00000 -0.00439 -0.00439 0.39704 D70 2.57573 -0.00043 0.00000 -0.00704 -0.00705 2.56867 D71 2.47576 -0.00020 0.00000 0.02222 0.02220 2.49796 D72 -2.78074 -0.00013 0.00000 0.02257 0.02247 -2.75827 D73 0.85766 -0.00047 0.00000 -0.00280 -0.00278 0.85488 D74 3.03195 -0.00044 0.00000 -0.00545 -0.00544 3.02651 D75 -1.37678 0.00060 0.00000 0.00184 0.00179 -1.37499 D76 2.30712 0.00098 0.00000 0.00047 0.00036 2.30748 D77 0.51307 0.00064 0.00000 0.02031 0.02030 0.53337 D78 0.86220 0.00098 0.00000 0.00297 0.00277 0.86497 D79 -2.07720 -0.00007 0.00000 0.01905 0.01900 -2.05820 D80 1.17940 0.00007 0.00000 0.00122 0.00121 1.18061 D81 1.63871 0.00012 0.00000 0.00231 0.00231 1.64103 D82 1.15181 -0.00012 0.00000 -0.01609 -0.01591 1.13590 D83 -3.05833 0.00006 0.00000 -0.01721 -0.01717 -3.07550 D84 -0.00665 0.00034 0.00000 0.02863 0.02872 0.02207 D85 -1.67628 0.00009 0.00000 0.02845 0.02859 -1.64769 D86 1.15115 -0.00031 0.00000 0.00770 0.00784 1.15899 D87 -0.38217 0.00048 0.00000 0.01127 0.01119 -0.37098 D88 -2.05180 0.00023 0.00000 0.01109 0.01106 -2.04074 D89 0.77562 -0.00017 0.00000 -0.00966 -0.00969 0.76593 D90 -1.74308 0.00007 0.00000 -0.00116 -0.00116 -1.74424 D91 2.87048 -0.00018 0.00000 -0.00134 -0.00129 2.86918 D92 -0.58529 -0.00058 0.00000 -0.02209 -0.02204 -0.60733 D93 1.94285 0.00008 0.00000 0.02395 0.02382 1.96667 D94 0.27322 -0.00017 0.00000 0.02377 0.02369 0.29691 D95 3.10064 -0.00058 0.00000 0.00302 0.00294 3.10358 D96 -0.01716 0.00018 0.00000 0.00739 0.00738 -0.00978 D97 -0.46863 0.00005 0.00000 0.01320 0.01324 -0.45539 D98 -0.48075 0.00032 0.00000 0.02643 0.02658 -0.45417 D99 1.34045 0.00029 0.00000 0.01285 0.01288 1.35334 D100 -2.37301 -0.00005 0.00000 0.01236 0.01243 -2.36058 D101 0.32683 0.00021 0.00000 0.01392 0.01381 0.34064 D102 -0.12464 0.00008 0.00000 0.01972 0.01967 -0.10497 D103 -0.13676 0.00036 0.00000 0.03296 0.03301 -0.10375 D104 1.68444 0.00032 0.00000 0.01937 0.01931 1.70375 D105 -2.02902 -0.00001 0.00000 0.01888 0.01886 -2.01016 D106 -0.78656 0.00014 0.00000 0.01495 0.01492 -0.77165 D107 -1.23804 0.00001 0.00000 0.02075 0.02078 -1.21725 D108 -1.25015 0.00029 0.00000 0.03399 0.03412 -1.21603 D109 0.57105 0.00026 0.00000 0.02040 0.02042 0.59147 D110 3.14077 -0.00008 0.00000 0.01991 0.01996 -3.12245 D111 2.04041 -0.00022 0.00000 -0.00581 -0.00587 2.03453 D112 1.58893 -0.00036 0.00000 -0.00001 -0.00001 1.58893 D113 1.57681 -0.00008 0.00000 0.01323 0.01333 1.59015 D114 -2.88517 -0.00011 0.00000 -0.00036 -0.00037 -2.88554 D115 -0.31544 -0.00045 0.00000 -0.00085 -0.00082 -0.31627 Item Value Threshold Converged? Maximum Force 0.005016 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.039775 0.001800 NO RMS Displacement 0.008984 0.001200 NO Predicted change in Energy=-1.726532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209022 0.584400 0.042374 2 1 0 0.250352 -0.327432 -0.289086 3 1 0 -1.279028 0.605244 -0.073074 4 6 0 0.503585 1.772595 -0.055624 5 1 0 -0.034345 2.700118 0.029449 6 6 0 1.883289 1.784916 0.137622 7 1 0 2.458519 0.933992 -0.174802 8 1 0 2.415004 2.718676 0.077294 9 6 0 -0.052188 0.161037 2.020254 10 1 0 -0.649662 0.991270 2.346269 11 1 0 -0.559010 -0.787529 2.065277 12 6 0 1.322459 0.202499 2.212434 13 1 0 1.878678 -0.713902 2.124216 14 6 0 2.010094 1.409757 2.114747 15 1 0 1.521595 2.311186 2.433608 16 1 0 3.077941 1.421851 2.248945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073466 0.000000 3 H 1.076418 1.804314 0.000000 4 C 1.388963 2.128084 2.130896 0.000000 5 H 2.122956 3.057544 2.438902 1.075595 0.000000 6 C 2.414141 2.703808 3.381755 1.393227 2.127585 7 H 2.699103 2.545634 3.753357 2.130547 3.061910 8 H 3.382583 3.754828 4.258531 2.136882 2.449887 9 C 2.028754 2.379745 2.466674 2.686126 3.226539 10 H 2.380680 3.081249 2.529494 2.776606 2.943881 11 H 2.469174 2.531755 2.651564 3.490210 4.072291 12 C 2.683364 2.772697 3.486185 2.877472 3.583914 13 H 3.221513 2.936807 4.066859 3.581236 4.438834 14 C 3.146493 3.448613 4.031393 2.666783 3.192684 15 H 3.419770 3.998929 4.127613 2.742755 2.890018 16 H 4.046529 4.182924 5.004178 3.472948 4.030689 6 7 8 9 10 6 C 0.000000 7 H 1.073578 0.000000 8 H 1.076229 1.802927 0.000000 9 C 3.150771 3.423359 4.050142 0.000000 10 H 3.453091 4.002483 4.186211 1.073567 0.000000 11 H 4.037097 4.133651 5.009024 1.076417 1.803135 12 C 2.668973 2.743102 3.476151 1.388635 2.128223 13 H 3.192283 2.887430 4.032385 2.122398 3.057682 14 C 2.016394 2.381065 2.455288 2.412725 2.702413 15 H 2.383136 3.094882 2.552733 2.696442 2.542472 16 H 2.452895 2.548772 2.614825 3.382256 3.753651 11 12 13 14 15 11 H 0.000000 12 C 2.131135 0.000000 13 H 2.439512 1.075618 0.000000 14 C 3.380948 1.392787 2.127742 0.000000 15 H 3.750549 2.129585 3.061762 1.073722 0.000000 16 H 4.259401 2.137724 2.452595 1.076314 1.802007 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 -0.955931 -1.229130 -0.247297 2 1 0 -0.788857 -1.305508 -1.304927 3 1 0 -1.258746 -2.151341 0.218005 4 6 0 -1.411501 -0.026776 0.278078 5 1 0 -1.818717 -0.025223 1.273607 6 6 0 -0.997840 1.184520 -0.272130 7 1 0 -0.818501 1.239839 -1.329177 8 1 0 -1.346046 2.105920 0.161510 9 6 0 1.011195 -1.186457 0.247113 10 1 0 0.848622 -1.270514 1.304965 11 1 0 1.356387 -2.094605 -0.216333 12 6 0 1.410847 0.034911 -0.279049 13 1 0 1.813891 0.054532 -1.276107 14 6 0 0.943139 1.225172 0.272660 15 1 0 0.763973 1.270422 1.330361 16 1 0 1.248538 2.163034 -0.158152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862051 4.0334161 2.4715937 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 231.6952025477 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) = -231.619159977 A.U. after 12 cycles Convg = 0.5820D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069536 0.001549343 -0.000922153 2 1 -0.000198553 0.000056660 -0.001178622 3 1 0.000479486 -0.000259667 0.000064829 4 6 0.001328654 -0.002453828 -0.002359696 5 1 0.000298081 0.000066404 0.000483371 6 6 -0.002347078 -0.000259233 0.003223208 7 1 0.000065664 0.000346394 -0.001688698 8 1 -0.000431108 -0.000140008 -0.000244150 9 6 0.001492604 0.000324223 0.001119590 10 1 0.000039530 -0.000153852 0.001118584 11 1 0.000128297 0.000443581 -0.000348158 12 6 -0.001492374 0.002057688 0.002277752 13 1 0.000286728 0.000273452 -0.000299829 14 6 -0.000517397 -0.001084413 -0.003019802 15 1 0.000189805 -0.000208129 0.001532473 16 1 -0.000391876 -0.000558614 0.000241299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223208 RMS 0.001204367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001596443 RMS 0.000283623 Search for a saddle point. Step number 19 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 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01007 -0.00063 0.01644 0.02381 0.02617 Eigenvalues --- 0.02980 0.03099 0.03202 0.03631 0.03828 Eigenvalues --- 0.04077 0.04410 0.04631 0.04764 0.04955 Eigenvalues --- 0.05176 0.05737 0.05839 0.05906 0.06254 Eigenvalues --- 0.07048 0.07659 0.07846 0.09372 0.10141 Eigenvalues --- 0.10730 0.11019 0.13517 0.19682 0.20885 Eigenvalues --- 0.24420 0.26083 0.26879 0.28091 0.28377 Eigenvalues --- 0.29542 0.29767 0.30703 0.35597 0.37158 Eigenvalues --- 0.37230 0.37297 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D2 1 0.37605 0.30616 0.30372 0.18912 0.18240 D3 D4 R5 D90 R13 1 0.18003 0.17681 0.17286 0.16780 0.15381 RFO step: Lambda0=1.538368581D-05 Lambda=-1.13022656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.02926760 RMS(Int)= 0.00123564 Iteration 2 RMS(Cart)= 0.00065775 RMS(Int)= 0.00058616 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00058616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 -0.00018 0.00000 0.00161 0.00233 2.03089 R2 2.03414 -0.00048 0.00000 -0.00083 -0.00056 2.03358 R3 2.62476 -0.00129 0.00000 0.00279 0.00357 2.62833 R4 3.83379 0.00056 0.00000 -0.06369 -0.06378 3.77001 R5 4.49883 0.00061 0.00000 0.00152 0.00193 4.50076 R6 4.66606 0.00010 0.00000 -0.05721 -0.05660 4.60946 R7 5.07082 -0.00027 0.00000 -0.06543 -0.06664 5.00418 R8 4.49707 0.00056 0.00000 0.01633 0.01644 4.51351 R9 5.23964 0.00012 0.00000 -0.06677 -0.06725 5.17238 R10 4.66134 0.00019 0.00000 -0.06180 -0.06123 4.60011 R11 2.03258 -0.00005 0.00000 -0.00037 -0.00037 2.03221 R12 2.63282 -0.00160 0.00000 -0.02172 -0.02045 2.61236 R13 5.07604 -0.00047 0.00000 -0.07964 -0.08073 4.99531 R14 5.24702 0.00000 0.00000 -0.09382 -0.09432 5.15270 R15 5.03949 -0.00062 0.00000 -0.01927 -0.02023 5.01926 R16 5.18306 0.00013 0.00000 0.03925 0.03865 5.22170 R17 2.02877 -0.00005 0.00000 0.00347 0.00386 2.03263 R18 2.03378 -0.00021 0.00000 -0.00017 0.00022 2.03400 R19 3.81043 -0.00017 0.00000 -0.03946 -0.03955 3.77088 R20 4.50347 0.00015 0.00000 -0.03493 -0.03438 4.46910 R21 4.63530 0.00005 0.00000 -0.02915 -0.02884 4.60646 R22 5.18371 -0.00022 0.00000 0.09291 0.09159 5.27530 R23 4.49956 0.00015 0.00000 -0.00107 -0.00044 4.49912 R24 4.63982 -0.00016 0.00000 -0.04635 -0.04615 4.59367 R25 2.02875 -0.00020 0.00000 0.00169 0.00210 2.03085 R26 2.03413 -0.00044 0.00000 -0.00004 0.00019 2.03432 R27 2.62414 -0.00103 0.00000 0.00509 0.00633 2.63047 R28 2.03262 -0.00006 0.00000 -0.00094 -0.00094 2.03168 R29 2.63199 -0.00143 0.00000 -0.03083 -0.02995 2.60204 R30 2.02904 -0.00008 0.00000 0.00137 0.00148 2.03052 R31 2.03394 -0.00034 0.00000 -0.00103 -0.00068 2.03325 A1 1.99184 -0.00018 0.00000 -0.00623 -0.00636 1.98548 A2 2.07751 0.00008 0.00000 -0.01308 -0.01286 2.06465 A3 2.12139 -0.00005 0.00000 0.04696 0.04550 2.16689 A4 1.41179 0.00011 0.00000 0.06522 0.06609 1.47788 A5 2.07814 0.00009 0.00000 0.00579 0.00562 2.08377 A6 1.48720 0.00004 0.00000 0.02671 0.02751 1.51471 A7 1.52851 0.00001 0.00000 -0.03363 -0.03280 1.49571 A8 2.28740 -0.00021 0.00000 0.01005 0.00917 2.29656 A9 2.22161 -0.00015 0.00000 -0.00570 -0.00809 2.21352 A10 1.45654 0.00006 0.00000 0.01166 0.01191 1.46845 A11 0.76104 -0.00022 0.00000 0.00331 0.00326 0.76431 A12 0.85970 -0.00025 0.00000 0.00674 0.00717 0.86687 A13 0.84901 -0.00024 0.00000 0.01393 0.01446 0.86347 A14 2.06635 0.00005 0.00000 -0.00073 -0.00073 2.06562 A15 2.10116 -0.00003 0.00000 -0.01060 -0.01155 2.08961 A16 1.68708 -0.00008 0.00000 -0.01885 -0.01981 1.66727 A17 1.86960 -0.00011 0.00000 -0.00321 -0.00450 1.86510 A18 2.06766 -0.00007 0.00000 0.00151 0.00169 2.06935 A19 1.93132 -0.00009 0.00000 -0.04956 -0.04948 1.88183 A20 1.53730 -0.00006 0.00000 -0.05627 -0.05611 1.48119 A21 1.91292 -0.00011 0.00000 0.00177 0.00162 1.91453 A22 1.51528 -0.00010 0.00000 0.00166 0.00209 1.51736 A23 1.67399 -0.00027 0.00000 0.01305 0.01233 1.68632 A24 1.86901 -0.00029 0.00000 -0.00208 -0.00313 1.86588 A25 0.93514 -0.00036 0.00000 0.00224 0.00263 0.93777 A26 1.03936 -0.00038 0.00000 -0.00248 -0.00205 1.03731 A27 1.03831 -0.00033 0.00000 0.00298 0.00337 1.04169 A28 0.95737 -0.00038 0.00000 -0.00468 -0.00423 0.95314 A29 2.07514 0.00002 0.00000 -0.00345 -0.00326 2.07188 A30 2.08192 -0.00009 0.00000 -0.00561 -0.00518 2.07674 A31 2.21479 0.00020 0.00000 0.01733 0.01578 2.23057 A32 1.98958 -0.00025 0.00000 -0.00591 -0.00676 1.98283 A33 2.13734 0.00013 0.00000 0.01990 0.01903 2.15637 A34 1.44266 0.00013 0.00000 -0.00727 -0.00664 1.43601 A35 1.50815 0.00007 0.00000 -0.03165 -0.03137 1.47678 A36 1.50680 0.00016 0.00000 0.01440 0.01474 1.52154 A37 0.76315 -0.00012 0.00000 0.00523 0.00517 0.76832 A38 1.30383 -0.00039 0.00000 -0.04603 -0.04603 1.25780 A39 0.76217 -0.00024 0.00000 0.00327 0.00321 0.76537 A40 0.85912 -0.00026 0.00000 0.00611 0.00639 0.86550 A41 2.12255 0.00000 0.00000 0.03635 0.03490 2.15745 A42 1.49028 -0.00005 0.00000 0.03207 0.03282 1.52309 A43 0.84867 -0.00029 0.00000 0.01543 0.01592 0.86459 A44 1.41177 0.00017 0.00000 0.05513 0.05612 1.46790 A45 1.53080 -0.00004 0.00000 -0.03160 -0.03076 1.50003 A46 2.21984 -0.00016 0.00000 0.00132 -0.00117 2.21868 A47 2.28954 -0.00032 0.00000 0.01453 0.01345 2.30299 A48 1.45476 0.00009 0.00000 0.01643 0.01656 1.47131 A49 1.98969 -0.00014 0.00000 -0.00947 -0.00944 1.98025 A50 2.07808 0.00005 0.00000 -0.00973 -0.00956 2.06853 A51 2.07902 0.00009 0.00000 0.00512 0.00488 2.08389 A52 1.04098 -0.00043 0.00000 -0.00787 -0.00751 1.03347 A53 1.92843 -0.00007 0.00000 -0.03245 -0.03246 1.89597 A54 1.67266 -0.00020 0.00000 0.00788 0.00702 1.67968 A55 0.95935 -0.00043 0.00000 -0.01355 -0.01315 0.94620 A56 1.53391 -0.00004 0.00000 -0.03716 -0.03675 1.49716 A57 1.86846 -0.00022 0.00000 -0.01319 -0.01455 1.85392 A58 1.87287 -0.00020 0.00000 -0.01309 -0.01408 1.85879 A59 1.51242 -0.00011 0.00000 0.01995 0.02014 1.53255 A60 2.06589 0.00006 0.00000 0.00081 0.00073 2.06662 A61 2.10008 0.00001 0.00000 -0.00956 -0.01023 2.08985 A62 2.06852 -0.00012 0.00000 0.00081 0.00101 2.06954 A63 0.86453 -0.00027 0.00000 -0.00237 -0.00192 0.86261 A64 0.85698 -0.00031 0.00000 -0.00028 0.00025 0.85723 A65 1.46672 0.00022 0.00000 0.00034 0.00048 1.46720 A66 2.29217 -0.00008 0.00000 -0.00015 -0.00072 2.29145 A67 1.77113 0.00006 0.00000 0.02471 0.02409 1.79521 A68 0.76343 -0.00011 0.00000 0.00365 0.00347 0.76690 A69 2.14003 0.00015 0.00000 -0.00346 -0.00438 2.13565 A70 1.50604 0.00014 0.00000 -0.02014 -0.01960 1.48644 A71 2.21644 0.00002 0.00000 0.02995 0.02845 2.24489 A72 1.44436 0.00018 0.00000 -0.02584 -0.02540 1.41897 A73 1.50461 0.00029 0.00000 0.02278 0.02324 1.52785 A74 2.07403 -0.00002 0.00000 -0.00479 -0.00465 2.06938 A75 2.08383 -0.00018 0.00000 -0.00973 -0.00974 2.07409 A76 1.98769 -0.00007 0.00000 -0.00159 -0.00204 1.98565 D1 2.86610 -0.00007 0.00000 0.03248 0.03272 2.89882 D2 -0.60830 -0.00026 0.00000 -0.00018 -0.00047 -0.60877 D3 -1.38277 -0.00023 0.00000 0.02182 0.02141 -1.36137 D4 -1.74562 -0.00023 0.00000 0.03235 0.03236 -1.71326 D5 0.29178 0.00002 0.00000 0.06024 0.05999 0.35177 D6 3.10056 -0.00016 0.00000 0.02758 0.02680 3.12736 D7 2.32609 -0.00014 0.00000 0.04958 0.04868 2.37477 D8 1.96324 -0.00014 0.00000 0.06010 0.05964 2.02288 D9 -1.64998 0.00005 0.00000 0.11119 0.11133 -1.53864 D10 1.15881 -0.00013 0.00000 0.07853 0.07814 1.23695 D11 0.38433 -0.00011 0.00000 0.10053 0.10003 0.48436 D12 0.02149 -0.00011 0.00000 0.11105 0.11098 0.13247 D13 -2.04414 0.00020 0.00000 0.03827 0.03858 -2.00556 D14 0.76464 0.00002 0.00000 0.00561 0.00539 0.77003 D15 -0.00983 0.00004 0.00000 0.02761 0.02727 0.01744 D16 -0.37268 0.00004 0.00000 0.03813 0.03822 -0.33445 D17 -3.01103 -0.00024 0.00000 -0.02447 -0.02445 -3.03548 D18 1.99669 0.00010 0.00000 -0.06930 -0.06933 1.92736 D19 -2.13270 -0.00016 0.00000 -0.07629 -0.07638 -2.20908 D20 -0.85954 -0.00015 0.00000 -0.00076 -0.00055 -0.86009 D21 -2.13500 0.00019 0.00000 -0.04558 -0.04543 -2.18043 D22 0.01880 -0.00007 0.00000 -0.05258 -0.05248 -0.03368 D23 -2.55212 -0.00023 0.00000 0.06845 0.06827 -2.48385 D24 2.45560 0.00011 0.00000 0.02363 0.02339 2.47899 D25 -1.67379 -0.00015 0.00000 0.01663 0.01634 -1.65745 D26 2.70127 -0.00016 0.00000 0.07384 0.07411 2.77538 D27 1.42580 0.00018 0.00000 0.02902 0.02923 1.45503 D28 -2.70358 -0.00008 0.00000 0.02202 0.02218 -2.68140 D29 -2.01295 0.00014 0.00000 -0.06714 -0.06714 -2.08008 D30 0.59116 0.00051 0.00000 0.05941 0.05993 0.65109 D31 -3.12006 -0.00017 0.00000 0.02908 0.02976 -3.09030 D32 -1.21363 0.00016 0.00000 0.06018 0.06085 -1.15278 D33 -2.88348 0.00035 0.00000 0.02631 0.02621 -2.85727 D34 -0.31152 -0.00033 0.00000 -0.00402 -0.00396 -0.31548 D35 1.59491 0.00000 0.00000 0.02707 0.02713 1.62203 D36 1.35138 0.00066 0.00000 0.07675 0.07692 1.42830 D37 -2.35984 -0.00002 0.00000 0.04642 0.04675 -2.31309 D38 -0.45342 0.00031 0.00000 0.07752 0.07784 -0.37558 D39 1.70174 0.00062 0.00000 0.09443 0.09435 1.79609 D40 -2.00949 -0.00006 0.00000 0.06410 0.06418 -1.94530 D41 -0.10306 0.00027 0.00000 0.09519 0.09527 -0.00779 D42 2.45434 0.00013 0.00000 0.03491 0.03470 2.48904 D43 1.42250 0.00020 0.00000 0.04077 0.04097 1.46347 D44 1.99342 0.00013 0.00000 -0.06002 -0.06015 1.93327 D45 -2.13785 0.00020 0.00000 -0.03060 -0.03038 -2.16822 D46 -1.67426 -0.00013 0.00000 0.02491 0.02483 -1.64943 D47 -2.70610 -0.00006 0.00000 0.03077 0.03110 -2.67500 D48 -2.13518 -0.00013 0.00000 -0.07002 -0.07002 -2.20520 D49 0.01674 -0.00005 0.00000 -0.04060 -0.04025 -0.02351 D50 -2.08985 -0.00004 0.00000 0.07165 0.07111 -2.01874 D51 -3.12169 0.00003 0.00000 0.07750 0.07738 -3.04431 D52 -2.55077 -0.00004 0.00000 -0.02328 -0.02374 -2.57451 D53 -0.39885 0.00004 0.00000 0.00614 0.00603 -0.39282 D54 -2.55270 -0.00015 0.00000 0.07175 0.07149 -2.48121 D55 2.69864 -0.00009 0.00000 0.07761 0.07776 2.77640 D56 -3.01362 -0.00015 0.00000 -0.02318 -0.02336 -3.03698 D57 -0.86170 -0.00008 0.00000 0.00624 0.00641 -0.85529 D58 -0.92355 -0.00016 0.00000 0.06689 0.06636 -0.85719 D59 1.66201 0.00000 0.00000 0.01026 0.01084 1.67284 D60 2.68896 0.00012 0.00000 0.01671 0.01655 2.70551 D61 0.01892 -0.00007 0.00000 -0.05314 -0.05247 -0.03354 D62 2.19056 -0.00014 0.00000 -0.06663 -0.06607 2.12449 D63 -2.46825 -0.00003 0.00000 0.00061 0.00078 -2.46747 D64 -1.44130 0.00010 0.00000 0.00705 0.00649 -1.43481 D65 2.17185 -0.00009 0.00000 -0.06279 -0.06252 2.10933 D66 -1.93970 -0.00017 0.00000 -0.07628 -0.07612 -2.01583 D67 2.04012 0.00009 0.00000 0.06380 0.06379 2.10392 D68 3.06708 0.00021 0.00000 0.07025 0.06951 3.13658 D69 0.39704 0.00002 0.00000 0.00041 0.00049 0.39753 D70 2.56867 -0.00005 0.00000 -0.01309 -0.01311 2.55556 D71 2.49796 0.00015 0.00000 0.07189 0.07205 2.57001 D72 -2.75827 0.00027 0.00000 0.07833 0.07777 -2.68051 D73 0.85488 0.00008 0.00000 0.00849 0.00875 0.86363 D74 3.02651 0.00001 0.00000 -0.00500 -0.00485 3.02166 D75 -1.37499 -0.00064 0.00000 -0.02362 -0.02347 -1.39846 D76 2.30748 -0.00004 0.00000 0.00513 0.00473 2.31221 D77 0.53337 -0.00002 0.00000 0.03971 0.04036 0.57373 D78 0.86497 -0.00033 0.00000 -0.00859 -0.00982 0.85515 D79 -2.05820 -0.00003 0.00000 0.04687 0.04671 -2.01150 D80 1.18061 -0.00012 0.00000 0.01833 0.01846 1.19907 D81 1.64103 -0.00004 0.00000 0.02687 0.02728 1.66830 D82 1.13590 0.00001 0.00000 -0.03772 -0.03743 1.09847 D83 -3.07550 0.00002 0.00000 -0.03179 -0.03180 -3.10730 D84 0.02207 -0.00015 0.00000 0.10517 0.10522 0.12730 D85 -1.64769 0.00008 0.00000 0.08857 0.08904 -1.55865 D86 1.15899 -0.00009 0.00000 0.06233 0.06230 1.22129 D87 -0.37098 0.00001 0.00000 0.03264 0.03247 -0.33851 D88 -2.04074 0.00024 0.00000 0.01603 0.01628 -2.02446 D89 0.76593 0.00007 0.00000 -0.01021 -0.01046 0.75548 D90 -1.74424 -0.00032 0.00000 0.03313 0.03292 -1.71133 D91 2.86918 -0.00010 0.00000 0.01652 0.01673 2.88592 D92 -0.60733 -0.00026 0.00000 -0.00971 -0.01001 -0.61733 D93 1.96667 -0.00027 0.00000 0.06292 0.06208 2.02875 D94 0.29691 -0.00005 0.00000 0.04632 0.04589 0.34280 D95 3.10358 -0.00021 0.00000 0.02008 0.01915 3.12274 D96 -0.00978 0.00004 0.00000 0.02729 0.02742 0.01764 D97 -0.45539 0.00033 0.00000 0.04894 0.04920 -0.40619 D98 -0.45417 0.00033 0.00000 0.08188 0.08298 -0.37119 D99 1.35334 0.00060 0.00000 0.06224 0.06252 1.41586 D100 -2.36058 0.00006 0.00000 0.03123 0.03188 -2.32870 D101 0.34064 -0.00001 0.00000 0.04572 0.04524 0.38588 D102 -0.10497 0.00028 0.00000 0.06737 0.06702 -0.03795 D103 -0.10375 0.00029 0.00000 0.10030 0.10080 -0.00295 D104 1.70375 0.00056 0.00000 0.08066 0.08034 1.78409 D105 -2.01016 0.00001 0.00000 0.04965 0.04970 -1.96046 D106 -0.77165 -0.00009 0.00000 0.02004 0.02026 -0.75139 D107 -1.21725 0.00020 0.00000 0.04169 0.04204 -1.17521 D108 -1.21603 0.00020 0.00000 0.07463 0.07582 -1.14021 D109 0.59147 0.00047 0.00000 0.05499 0.05536 0.64683 D110 -3.12245 -0.00007 0.00000 0.02398 0.02472 -3.09773 D111 2.03453 -0.00023 0.00000 -0.00624 -0.00658 2.02795 D112 1.58893 0.00006 0.00000 0.01541 0.01520 1.60412 D113 1.59015 0.00007 0.00000 0.04835 0.04898 1.63913 D114 -2.88554 0.00034 0.00000 0.02871 0.02852 -2.85702 D115 -0.31627 -0.00021 0.00000 -0.00230 -0.00212 -0.31839 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.145845 0.001800 NO RMS Displacement 0.029210 0.001200 NO Predicted change in Energy=-6.282374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179195 0.551013 0.049881 2 1 0 0.321535 -0.340187 -0.281795 3 1 0 -1.245492 0.528066 -0.093380 4 6 0 0.496833 1.762528 -0.048558 5 1 0 -0.066063 2.671991 0.063282 6 6 0 1.864181 1.802691 0.150905 7 1 0 2.463158 0.985204 -0.209511 8 1 0 2.368263 2.753173 0.119181 9 6 0 -0.065925 0.204302 2.011256 10 1 0 -0.631525 1.059890 2.332191 11 1 0 -0.610003 -0.721617 2.085716 12 6 0 1.311662 0.205310 2.210962 13 1 0 1.842859 -0.724643 2.116626 14 6 0 2.017736 1.381774 2.095415 15 1 0 1.563168 2.290326 2.445369 16 1 0 3.087068 1.358859 2.212363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074699 0.000000 3 H 1.076122 1.801371 0.000000 4 C 1.390853 2.122861 2.135790 0.000000 5 H 2.124036 3.056555 2.451940 1.075399 0.000000 6 C 2.398393 2.675614 3.369630 1.382404 2.118774 7 H 2.690323 2.519610 3.738522 2.120512 3.052315 8 H 3.368064 3.730784 4.249177 2.124092 2.436321 9 C 1.995001 2.388447 2.434275 2.643406 3.143897 10 H 2.381701 3.114718 2.557965 2.726694 2.840170 11 H 2.439222 2.572617 2.591141 3.457048 3.987817 12 C 2.648100 2.737107 3.457340 2.862569 3.548967 13 H 3.160291 2.866122 3.998915 3.561717 4.404240 14 C 3.114624 3.390189 4.020982 2.656076 3.183778 15 H 3.435026 3.987315 4.176048 2.763207 2.911082 16 H 3.999677 4.093379 4.977724 3.461796 4.035480 6 7 8 9 10 6 C 0.000000 7 H 1.075620 0.000000 8 H 1.076346 1.800766 0.000000 9 C 3.121067 3.455122 4.000245 0.000000 10 H 3.396810 4.005358 4.094308 1.074678 0.000000 11 H 4.029542 4.198288 4.981114 1.076518 1.798605 12 C 2.664721 2.791571 3.461728 1.391987 2.126259 13 H 3.201863 2.952839 4.044878 2.125441 3.058366 14 C 1.995463 2.380831 2.430865 2.394820 2.679227 15 H 2.364945 3.092202 2.504707 2.682144 2.518623 16 H 2.437632 2.528706 2.615761 3.363749 3.732516 11 12 13 14 15 11 H 0.000000 12 C 2.137212 0.000000 13 H 2.453059 1.075120 0.000000 14 C 3.365912 1.376939 2.113770 0.000000 15 H 3.731464 2.113172 3.045708 1.074507 0.000000 16 H 4.244143 2.117249 2.428621 1.075952 1.801164 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 -0.927927 -1.219853 -0.281086 2 1 0 -0.766402 -1.248418 -1.343193 3 1 0 -1.232554 -2.163627 0.136683 4 6 0 -1.400911 -0.039472 0.282348 5 1 0 -1.777136 -0.069160 1.289352 6 6 0 -1.000672 1.177052 -0.238150 7 1 0 -0.878259 1.268384 -1.302871 8 1 0 -1.335716 2.083124 0.236509 9 6 0 0.986851 -1.173561 0.277046 10 1 0 0.819198 -1.219505 1.337572 11 1 0 1.342857 -2.099479 -0.141079 12 6 0 1.405359 0.032427 -0.277996 13 1 0 1.800183 0.025569 -1.277971 14 6 0 0.936908 1.220404 0.237006 15 1 0 0.792557 1.298680 1.298892 16 1 0 1.237624 2.142451 -0.228903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6340549 4.1003859 2.5127849 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 232.9888420573 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) = -231.618785902 A.U. after 12 cycles Convg = 0.4153D-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 -0.001927843 -0.000239811 0.000975104 2 1 -0.000710122 -0.000171622 -0.000180125 3 1 0.000046769 0.000488788 -0.000163972 4 6 -0.004259513 -0.000188976 -0.002460538 5 1 -0.000224157 0.000175175 -0.000333249 6 6 0.005862594 0.001862306 -0.004194010 7 1 -0.000289819 0.000373942 0.001048411 8 1 0.000097138 -0.000111042 -0.000230732 9 6 -0.001189088 -0.002138566 -0.000851144 10 1 0.000002056 -0.000302208 0.000394031 11 1 0.000773112 -0.000212460 -0.000007500 12 6 -0.005909846 -0.008091395 0.001264778 13 1 -0.000164988 -0.000616071 0.000085652 14 6 0.006916270 0.008121794 0.004825688 15 1 0.000635895 0.000336676 -0.000026399 16 1 0.000341542 0.000713470 -0.000145996 ------------------------------------------------------------------- Cartesian Forces: Max 0.008121794 RMS 0.002642101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007619232 RMS 0.000765279 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01008 0.00154 0.01647 0.02355 0.02601 Eigenvalues --- 0.02989 0.03134 0.03205 0.03607 0.03887 Eigenvalues --- 0.04069 0.04402 0.04643 0.04824 0.04988 Eigenvalues --- 0.05177 0.05706 0.05892 0.05919 0.06248 Eigenvalues --- 0.07100 0.07632 0.07959 0.09383 0.10246 Eigenvalues --- 0.10796 0.11033 0.13637 0.19837 0.21084 Eigenvalues --- 0.24183 0.25608 0.26849 0.27881 0.28322 Eigenvalues --- 0.29194 0.29904 0.30621 0.35369 0.37150 Eigenvalues --- 0.37230 0.37284 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D2 1 0.37789 0.30877 0.30638 0.18766 0.18058 D3 R5 D4 D90 R8 1 0.17574 0.17349 0.17286 0.16309 0.15377 RFO step: Lambda0=1.292933111D-06 Lambda=-9.04591791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149663 RMS(Int)= 0.00018342 Iteration 2 RMS(Cart)= 0.00009707 RMS(Int)= 0.00008555 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 0.00027 0.00000 -0.00089 -0.00080 2.03008 R2 2.03358 -0.00015 0.00000 -0.00040 -0.00035 2.03322 R3 2.62833 0.00071 0.00000 -0.00234 -0.00223 2.62610 R4 3.77001 -0.00015 0.00000 0.02735 0.02735 3.79735 R5 4.50076 -0.00008 0.00000 0.00253 0.00263 4.50339 R6 4.60946 -0.00013 0.00000 0.02390 0.02400 4.63347 R7 5.00418 0.00044 0.00000 0.03127 0.03106 5.03525 R8 4.51351 -0.00027 0.00000 -0.00382 -0.00381 4.50971 R9 5.17238 0.00024 0.00000 0.03273 0.03259 5.20498 R10 4.60011 -0.00020 0.00000 0.02561 0.02572 4.62584 R11 2.03221 0.00023 0.00000 0.00050 0.00050 2.03271 R12 2.61236 0.00377 0.00000 0.01661 0.01677 2.62914 R13 4.99531 0.00133 0.00000 0.03998 0.03979 5.03510 R14 5.15270 0.00089 0.00000 0.04560 0.04548 5.19818 R15 5.01926 0.00237 0.00000 0.02513 0.02506 5.04431 R16 5.22170 0.00171 0.00000 0.00602 0.00593 5.22764 R17 2.03263 -0.00058 0.00000 -0.00309 -0.00302 2.02961 R18 2.03400 0.00016 0.00000 -0.00029 -0.00027 2.03373 R19 3.77088 0.00047 0.00000 0.02596 0.02600 3.79687 R20 4.46910 0.00027 0.00000 0.02187 0.02195 4.49104 R21 4.60646 0.00012 0.00000 0.01909 0.01915 4.62560 R22 5.27530 0.00239 0.00000 -0.01519 -0.01539 5.25991 R23 4.49912 -0.00005 0.00000 0.00533 0.00548 4.50459 R24 4.59367 -0.00002 0.00000 0.02545 0.02549 4.61916 R25 2.03085 0.00030 0.00000 -0.00058 -0.00055 2.03030 R26 2.03432 -0.00025 0.00000 -0.00110 -0.00106 2.03327 R27 2.63047 0.00013 0.00000 -0.00386 -0.00366 2.62681 R28 2.03168 0.00044 0.00000 0.00113 0.00113 2.03281 R29 2.60204 0.00762 0.00000 0.03177 0.03188 2.63392 R30 2.03052 -0.00059 0.00000 -0.00083 -0.00084 2.02968 R31 2.03325 0.00011 0.00000 0.00010 0.00012 2.03338 A1 1.98548 0.00003 0.00000 0.00183 0.00180 1.98728 A2 2.06465 -0.00003 0.00000 0.00519 0.00525 2.06990 A3 2.16689 -0.00007 0.00000 -0.01730 -0.01754 2.14935 A4 1.47788 -0.00025 0.00000 -0.02644 -0.02629 1.45160 A5 2.08377 -0.00021 0.00000 -0.00373 -0.00374 2.08002 A6 1.51471 0.00010 0.00000 -0.01048 -0.01036 1.50435 A7 1.49571 0.00016 0.00000 0.01321 0.01333 1.50904 A8 2.29656 -0.00004 0.00000 -0.00417 -0.00429 2.29227 A9 2.21352 0.00045 0.00000 0.00693 0.00655 2.22007 A10 1.46845 0.00050 0.00000 -0.00102 -0.00097 1.46747 A11 0.76431 0.00019 0.00000 -0.00135 -0.00137 0.76294 A12 0.86687 -0.00007 0.00000 -0.00432 -0.00425 0.86262 A13 0.86347 -0.00017 0.00000 -0.00740 -0.00729 0.85618 A14 2.06562 -0.00022 0.00000 -0.00018 -0.00013 2.06550 A15 2.08961 0.00066 0.00000 0.00754 0.00738 2.09700 A16 1.66727 0.00085 0.00000 0.00833 0.00816 1.67543 A17 1.86510 0.00059 0.00000 0.00233 0.00216 1.86726 A18 2.06935 -0.00039 0.00000 -0.00394 -0.00392 2.06543 A19 1.88183 0.00015 0.00000 0.01842 0.01843 1.90027 A20 1.48119 0.00019 0.00000 0.02161 0.02163 1.50282 A21 1.91453 -0.00028 0.00000 -0.00190 -0.00193 1.91260 A22 1.51736 -0.00001 0.00000 -0.00073 -0.00070 1.51667 A23 1.68632 0.00066 0.00000 -0.00279 -0.00286 1.68346 A24 1.86588 0.00032 0.00000 0.00135 0.00127 1.86715 A25 0.93777 0.00113 0.00000 0.00059 0.00066 0.93843 A26 1.03731 0.00104 0.00000 0.00266 0.00272 1.04003 A27 1.04169 0.00064 0.00000 -0.00097 -0.00088 1.04081 A28 0.95314 0.00080 0.00000 0.00345 0.00353 0.95668 A29 2.07188 -0.00061 0.00000 0.00154 0.00151 2.07339 A30 2.07674 0.00033 0.00000 0.00233 0.00238 2.07912 A31 2.23057 -0.00028 0.00000 -0.00562 -0.00577 2.22480 A32 1.98283 0.00071 0.00000 0.00333 0.00323 1.98606 A33 2.15637 -0.00020 0.00000 -0.01049 -0.01055 2.14582 A34 1.43601 0.00016 0.00000 -0.00096 -0.00087 1.43514 A35 1.47678 -0.00014 0.00000 0.00940 0.00941 1.48619 A36 1.52154 -0.00035 0.00000 -0.00465 -0.00463 1.51691 A37 0.76832 -0.00011 0.00000 -0.00369 -0.00369 0.76462 A38 1.25780 0.00099 0.00000 0.01903 0.01907 1.27687 A39 0.76537 0.00007 0.00000 -0.00185 -0.00187 0.76351 A40 0.86550 0.00005 0.00000 -0.00378 -0.00373 0.86177 A41 2.15745 0.00005 0.00000 -0.01264 -0.01285 2.14460 A42 1.52309 -0.00009 0.00000 -0.01345 -0.01333 1.50977 A43 0.86459 -0.00007 0.00000 -0.00814 -0.00804 0.85655 A44 1.46790 0.00008 0.00000 -0.02119 -0.02103 1.44687 A45 1.50003 0.00021 0.00000 0.01254 0.01266 1.51269 A46 2.21868 0.00023 0.00000 0.00281 0.00241 2.22109 A47 2.30299 0.00005 0.00000 -0.00606 -0.00623 2.29676 A48 1.47131 0.00027 0.00000 -0.00392 -0.00390 1.46741 A49 1.98025 0.00063 0.00000 0.00550 0.00550 1.98575 A50 2.06853 -0.00038 0.00000 0.00216 0.00220 2.07073 A51 2.08389 -0.00040 0.00000 -0.00360 -0.00360 2.08029 A52 1.03347 0.00049 0.00000 0.00318 0.00322 1.03669 A53 1.89597 0.00010 0.00000 0.01142 0.01142 1.90739 A54 1.67968 -0.00003 0.00000 -0.00237 -0.00247 1.67721 A55 0.94620 0.00064 0.00000 0.00659 0.00666 0.95286 A56 1.49716 0.00008 0.00000 0.01333 0.01339 1.51055 A57 1.85392 -0.00004 0.00000 0.00518 0.00502 1.85893 A58 1.85879 0.00025 0.00000 0.00531 0.00520 1.86399 A59 1.53255 0.00039 0.00000 -0.00638 -0.00635 1.52621 A60 2.06662 -0.00010 0.00000 -0.00124 -0.00123 2.06539 A61 2.08985 0.00001 0.00000 0.00603 0.00594 2.09579 A62 2.06954 0.00004 0.00000 -0.00246 -0.00243 2.06710 A63 0.86261 0.00023 0.00000 -0.00015 -0.00011 0.86250 A64 0.85723 0.00062 0.00000 -0.00082 -0.00075 0.85648 A65 1.46720 -0.00131 0.00000 -0.00429 -0.00425 1.46295 A66 2.29145 0.00039 0.00000 -0.00066 -0.00070 2.29076 A67 1.79521 -0.00076 0.00000 -0.01046 -0.01047 1.78474 A68 0.76690 0.00011 0.00000 -0.00264 -0.00267 0.76424 A69 2.13565 0.00004 0.00000 0.00037 0.00027 2.13592 A70 1.48644 0.00014 0.00000 0.00507 0.00513 1.49157 A71 2.24489 -0.00071 0.00000 -0.01274 -0.01283 2.23206 A72 1.41897 0.00011 0.00000 0.00762 0.00764 1.42660 A73 1.52785 -0.00028 0.00000 -0.00781 -0.00777 1.52008 A74 2.06938 -0.00044 0.00000 0.00149 0.00148 2.07086 A75 2.07409 0.00088 0.00000 0.00613 0.00609 2.08018 A76 1.98565 0.00007 0.00000 0.00032 0.00027 1.98591 D1 2.89882 -0.00026 0.00000 -0.01334 -0.01333 2.88549 D2 -0.60877 -0.00020 0.00000 -0.00391 -0.00399 -0.61276 D3 -1.36137 -0.00013 0.00000 -0.01029 -0.01039 -1.37175 D4 -1.71326 -0.00002 0.00000 -0.01294 -0.01297 -1.72622 D5 0.35177 0.00010 0.00000 -0.01990 -0.01995 0.33182 D6 3.12736 0.00017 0.00000 -0.01047 -0.01060 3.11676 D7 2.37477 0.00024 0.00000 -0.01685 -0.01701 2.35776 D8 2.02288 0.00035 0.00000 -0.01950 -0.01959 2.00329 D9 -1.53864 -0.00031 0.00000 -0.04198 -0.04202 -1.58066 D10 1.23695 -0.00024 0.00000 -0.03256 -0.03267 1.20428 D11 0.48436 -0.00018 0.00000 -0.03893 -0.03908 0.44528 D12 0.13247 -0.00007 0.00000 -0.04158 -0.04166 0.09081 D13 -2.00556 -0.00011 0.00000 -0.01253 -0.01250 -2.01806 D14 0.77003 -0.00004 0.00000 -0.00310 -0.00316 0.76687 D15 0.01744 0.00002 0.00000 -0.00948 -0.00956 0.00788 D16 -0.33445 0.00013 0.00000 -0.01213 -0.01214 -0.34659 D17 -3.03548 0.00046 0.00000 0.01233 0.01236 -3.02312 D18 1.92736 -0.00021 0.00000 0.02683 0.02682 1.95417 D19 -2.20908 -0.00015 0.00000 0.02696 0.02694 -2.18214 D20 -0.86009 0.00065 0.00000 0.00395 0.00402 -0.85607 D21 -2.18043 -0.00002 0.00000 0.01845 0.01848 -2.16196 D22 -0.03368 0.00005 0.00000 0.01859 0.01860 -0.01509 D23 -2.48385 0.00071 0.00000 -0.02319 -0.02318 -2.50703 D24 2.47899 0.00004 0.00000 -0.00869 -0.00872 2.47027 D25 -1.65745 0.00011 0.00000 -0.00855 -0.00860 -1.66604 D26 2.77538 0.00033 0.00000 -0.02690 -0.02680 2.74858 D27 1.45503 -0.00034 0.00000 -0.01240 -0.01235 1.44269 D28 -2.68140 -0.00027 0.00000 -0.01226 -0.01222 -2.69363 D29 -2.08008 -0.00008 0.00000 0.02615 0.02616 -2.05393 D30 0.65109 -0.00085 0.00000 -0.02146 -0.02139 0.62970 D31 -3.09030 0.00014 0.00000 -0.00752 -0.00743 -3.09773 D32 -1.15278 -0.00031 0.00000 -0.01729 -0.01721 -1.16999 D33 -2.85727 -0.00074 0.00000 -0.01122 -0.01126 -2.86853 D34 -0.31548 0.00025 0.00000 0.00272 0.00270 -0.31278 D35 1.62203 -0.00021 0.00000 -0.00705 -0.00708 1.61496 D36 1.42830 -0.00120 0.00000 -0.03001 -0.03002 1.39828 D37 -2.31309 -0.00022 0.00000 -0.01607 -0.01606 -2.32915 D38 -0.37558 -0.00067 0.00000 -0.02584 -0.02583 -0.40141 D39 1.79609 -0.00102 0.00000 -0.03632 -0.03633 1.75976 D40 -1.94530 -0.00003 0.00000 -0.02238 -0.02237 -1.96767 D41 -0.00779 -0.00048 0.00000 -0.03215 -0.03215 -0.03994 D42 2.48904 -0.00033 0.00000 -0.01342 -0.01345 2.47559 D43 1.46347 -0.00044 0.00000 -0.01654 -0.01651 1.44696 D44 1.93327 -0.00005 0.00000 0.02460 0.02455 1.95782 D45 -2.16822 -0.00033 0.00000 0.01232 0.01236 -2.15586 D46 -1.64943 -0.00040 0.00000 -0.01268 -0.01267 -1.66210 D47 -2.67500 -0.00051 0.00000 -0.01580 -0.01573 -2.69073 D48 -2.20520 -0.00013 0.00000 0.02534 0.02533 -2.17987 D49 -0.02351 -0.00040 0.00000 0.01307 0.01314 -0.01037 D50 -2.01874 -0.00058 0.00000 -0.02827 -0.02831 -2.04706 D51 -3.04431 -0.00069 0.00000 -0.03139 -0.03137 -3.07568 D52 -2.57451 -0.00031 0.00000 0.00975 0.00969 -2.56482 D53 -0.39282 -0.00058 0.00000 -0.00252 -0.00250 -0.39532 D54 -2.48121 0.00006 0.00000 -0.02585 -0.02586 -2.50708 D55 2.77640 -0.00005 0.00000 -0.02897 -0.02892 2.74748 D56 -3.03698 0.00034 0.00000 0.01217 0.01214 -3.02484 D57 -0.85529 0.00006 0.00000 -0.00011 -0.00005 -0.85534 D58 -0.85719 0.00045 0.00000 -0.02377 -0.02385 -0.88104 D59 1.67284 0.00022 0.00000 0.00028 0.00033 1.67317 D60 2.70551 -0.00004 0.00000 -0.00296 -0.00301 2.70250 D61 -0.03354 0.00005 0.00000 0.01842 0.01848 -0.01506 D62 2.12449 0.00016 0.00000 0.02251 0.02255 2.14704 D63 -2.46747 0.00029 0.00000 0.00349 0.00351 -2.46396 D64 -1.43481 0.00003 0.00000 0.00025 0.00017 -1.43463 D65 2.10933 0.00012 0.00000 0.02163 0.02166 2.13099 D66 -2.01583 0.00024 0.00000 0.02572 0.02573 -1.99009 D67 2.10392 -0.00038 0.00000 -0.02130 -0.02129 2.08263 D68 3.13658 -0.00064 0.00000 -0.02454 -0.02463 3.11195 D69 0.39753 -0.00055 0.00000 -0.00316 -0.00314 0.39439 D70 2.55556 -0.00043 0.00000 0.00093 0.00093 2.55649 D71 2.57001 -0.00053 0.00000 -0.02529 -0.02526 2.54475 D72 -2.68051 -0.00079 0.00000 -0.02854 -0.02860 -2.70911 D73 0.86363 -0.00070 0.00000 -0.00716 -0.00711 0.85651 D74 3.02166 -0.00059 0.00000 -0.00307 -0.00304 3.01862 D75 -1.39846 0.00181 0.00000 0.01280 0.01284 -1.38562 D76 2.31221 0.00097 0.00000 -0.00013 -0.00017 2.31204 D77 0.57373 0.00073 0.00000 -0.00922 -0.00909 0.56464 D78 0.85515 0.00142 0.00000 0.00607 0.00596 0.86111 D79 -2.01150 0.00011 0.00000 -0.01275 -0.01278 -2.02427 D80 1.19907 0.00031 0.00000 -0.00912 -0.00911 1.18996 D81 1.66830 0.00021 0.00000 -0.01318 -0.01311 1.65519 D82 1.09847 -0.00003 0.00000 0.01058 0.01056 1.10903 D83 -3.10730 0.00002 0.00000 0.00790 0.00786 -3.09944 D84 0.12730 0.00045 0.00000 -0.03856 -0.03855 0.08875 D85 -1.55865 -0.00013 0.00000 -0.03358 -0.03354 -1.59218 D86 1.22129 -0.00025 0.00000 -0.02701 -0.02705 1.19424 D87 -0.33851 0.00050 0.00000 -0.00894 -0.00894 -0.34746 D88 -2.02446 -0.00008 0.00000 -0.00396 -0.00393 -2.02839 D89 0.75548 -0.00020 0.00000 0.00261 0.00256 0.75803 D90 -1.71133 0.00051 0.00000 -0.01154 -0.01156 -1.72288 D91 2.88592 -0.00007 0.00000 -0.00657 -0.00655 2.87937 D92 -0.61733 -0.00019 0.00000 0.00001 -0.00006 -0.61739 D93 2.02875 0.00057 0.00000 -0.02069 -0.02079 2.00795 D94 0.34280 -0.00001 0.00000 -0.01571 -0.01578 0.32702 D95 3.12274 -0.00013 0.00000 -0.00914 -0.00929 3.11345 D96 0.01764 -0.00002 0.00000 -0.00983 -0.00978 0.00786 D97 -0.40619 -0.00035 0.00000 -0.01613 -0.01610 -0.42229 D98 -0.37119 -0.00010 0.00000 -0.02594 -0.02581 -0.39699 D99 1.41586 -0.00087 0.00000 -0.02265 -0.02261 1.39325 D100 -2.32870 0.00004 0.00000 -0.00857 -0.00848 -2.33719 D101 0.38588 0.00001 0.00000 -0.01653 -0.01655 0.36933 D102 -0.03795 -0.00032 0.00000 -0.02283 -0.02287 -0.06082 D103 -0.00295 -0.00006 0.00000 -0.03264 -0.03257 -0.03552 D104 1.78409 -0.00083 0.00000 -0.02935 -0.02937 1.75472 D105 -1.96046 0.00008 0.00000 -0.01527 -0.01525 -1.97571 D106 -0.75139 0.00024 0.00000 -0.00544 -0.00537 -0.75675 D107 -1.17521 -0.00009 0.00000 -0.01173 -0.01169 -1.18690 D108 -1.14021 0.00017 0.00000 -0.02155 -0.02139 -1.16160 D109 0.64683 -0.00060 0.00000 -0.01826 -0.01819 0.62864 D110 -3.09773 0.00031 0.00000 -0.00418 -0.00407 -3.10180 D111 2.02795 0.00009 0.00000 0.00140 0.00138 2.02933 D112 1.60412 -0.00024 0.00000 -0.00490 -0.00494 1.59918 D113 1.63913 0.00002 0.00000 -0.01471 -0.01465 1.62448 D114 -2.85702 -0.00075 0.00000 -0.01142 -0.01145 -2.86847 D115 -0.31839 0.00016 0.00000 0.00266 0.00267 -0.31572 Item Value Threshold Converged? Maximum Force 0.007619 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.057345 0.001800 NO RMS Displacement 0.011506 0.001200 NO Predicted change in Energy=-4.782192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192431 0.562868 0.046273 2 1 0 0.291190 -0.337094 -0.285758 3 1 0 -1.260052 0.557950 -0.087139 4 6 0 0.497438 1.764955 -0.055033 5 1 0 -0.056162 2.681608 0.046571 6 6 0 1.874111 1.799401 0.143072 7 1 0 2.466630 0.970665 -0.196985 8 1 0 2.385857 2.745213 0.101018 9 6 0 -0.063747 0.184897 2.015678 10 1 0 -0.640611 1.031486 2.339449 11 1 0 -0.592784 -0.749937 2.078070 12 6 0 1.311782 0.200125 2.215494 13 1 0 1.851504 -0.725766 2.122810 14 6 0 2.020451 1.395308 2.105788 15 1 0 1.555499 2.302603 2.443789 16 1 0 3.089586 1.384398 2.226804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074274 0.000000 3 H 1.075936 1.801917 0.000000 4 C 1.389675 2.124707 2.132291 0.000000 5 H 2.123118 3.056740 2.444822 1.075663 0.000000 6 C 2.410183 2.693352 3.378932 1.391280 2.124513 7 H 2.701125 2.539814 3.751074 2.128089 3.057961 8 H 3.378342 3.746711 4.255840 2.133397 2.443454 9 C 2.009472 2.386433 2.447888 2.664462 3.179781 10 H 2.383091 3.103704 2.548779 2.750760 2.884748 11 H 2.451924 2.557250 2.616093 3.473239 4.023736 12 C 2.664537 2.754356 3.470517 2.875264 3.568369 13 H 3.185946 2.896005 4.026610 3.574939 4.422687 14 C 3.135507 3.422142 4.033832 2.669336 3.194881 15 H 3.439479 4.002112 4.168541 2.766346 2.913374 16 H 4.025079 4.136124 4.995668 3.474310 4.041275 6 7 8 9 10 6 C 0.000000 7 H 1.074021 0.000000 8 H 1.076202 1.801209 0.000000 9 C 3.141428 3.451972 4.027617 0.000000 10 H 3.426017 4.011501 4.136053 1.074389 0.000000 11 H 4.040905 4.182864 4.999710 1.075959 1.801132 12 C 2.677468 2.783426 3.478810 1.390050 2.125645 13 H 3.208793 2.938998 4.052268 2.123434 3.057042 14 C 2.009219 2.383728 2.444354 2.411866 2.695963 15 H 2.376558 3.094819 2.524673 2.699983 2.539591 16 H 2.447764 2.536533 2.620308 3.380367 3.748547 11 12 13 14 15 11 H 0.000000 12 C 2.132809 0.000000 13 H 2.444817 1.075716 0.000000 14 C 3.381101 1.393812 2.127861 0.000000 15 H 3.750582 2.128832 3.059684 1.074061 0.000000 16 H 4.258797 2.136168 2.448766 1.076017 1.801001 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 -0.921947 -1.238518 -0.267002 2 1 0 -0.758220 -1.285401 -1.327691 3 1 0 -1.213612 -2.177305 0.170318 4 6 0 -1.407477 -0.056653 0.279488 5 1 0 -1.795104 -0.079260 1.282626 6 6 0 -1.020025 1.169618 -0.251360 7 1 0 -0.875730 1.251647 -1.312478 8 1 0 -1.373565 2.075343 0.210032 9 6 0 1.014288 -1.167609 0.265859 10 1 0 0.850494 -1.228479 1.325943 11 1 0 1.378484 -2.081451 -0.169965 12 6 0 1.411204 0.048353 -0.278323 13 1 0 1.808415 0.055032 -1.277995 14 6 0 0.924184 1.242524 0.250335 15 1 0 0.765736 1.309650 1.310522 16 1 0 1.211740 2.173934 -0.205294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924675 4.0592360 2.4835441 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 232.0234894246 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) = -231.619230484 A.U. after 12 cycles Convg = 0.3602D-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 -0.000025009 0.000703339 -0.000990366 2 1 -0.000442636 -0.000096007 -0.000308424 3 1 -0.000049378 0.000158988 0.000118637 4 6 0.001324170 -0.000552362 -0.000991187 5 1 -0.000008189 0.000037151 -0.000137372 6 6 -0.001090717 0.000055098 0.000379663 7 1 0.000032960 -0.000056456 -0.000395250 8 1 -0.000280147 -0.000033895 -0.000429809 9 6 0.000845454 0.000034444 0.001031901 10 1 -0.000158148 -0.000383861 0.000335673 11 1 0.000209763 -0.000181867 -0.000278784 12 6 0.001085008 0.003128643 0.000432878 13 1 0.000131587 0.000166921 0.000015525 14 6 -0.001640269 -0.002548087 0.000177652 15 1 0.000133934 -0.000053062 0.000774525 16 1 -0.000068383 -0.000378987 0.000264738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128643 RMS 0.000792072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002207419 RMS 0.000218802 Search for a saddle point. Step number 21 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 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01061 -0.00171 0.01645 0.02349 0.02595 Eigenvalues --- 0.02959 0.03092 0.03202 0.03578 0.03845 Eigenvalues --- 0.04067 0.04405 0.04642 0.04793 0.04978 Eigenvalues --- 0.05183 0.05719 0.05881 0.05909 0.06260 Eigenvalues --- 0.07090 0.07660 0.07918 0.09433 0.10207 Eigenvalues --- 0.10775 0.11031 0.13596 0.19837 0.21931 Eigenvalues --- 0.24317 0.25799 0.27024 0.27980 0.28362 Eigenvalues --- 0.29355 0.29948 0.30675 0.35476 0.37196 Eigenvalues --- 0.37231 0.37315 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 R5 1 0.38746 0.31696 0.31502 0.18389 0.17877 D2 D3 R13 D4 R8 1 0.17564 0.16716 0.16485 0.16172 0.15606 RFO step: Lambda0=2.214595288D-06 Lambda=-1.96499795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.03078506 RMS(Int)= 0.00127010 Iteration 2 RMS(Cart)= 0.00066679 RMS(Int)= 0.00071217 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00071217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00012 0.00000 -0.00146 -0.00084 2.02924 R2 2.03322 -0.00009 0.00000 0.00154 0.00217 2.03539 R3 2.62610 -0.00029 0.00000 0.00455 0.00601 2.63211 R4 3.79735 0.00031 0.00000 0.02025 0.01976 3.81711 R5 4.50339 0.00016 0.00000 0.00298 0.00339 4.50678 R6 4.63347 0.00010 0.00000 0.01549 0.01598 4.64945 R7 5.03525 0.00011 0.00000 0.05576 0.05409 5.08934 R8 4.50971 0.00012 0.00000 -0.00905 -0.00845 4.50126 R9 5.20498 0.00028 0.00000 0.11316 0.11266 5.31764 R10 4.62584 0.00026 0.00000 0.03017 0.03036 4.65620 R11 2.03271 0.00002 0.00000 0.00028 0.00028 2.03299 R12 2.62914 -0.00080 0.00000 -0.01978 -0.01870 2.61044 R13 5.03510 -0.00017 0.00000 0.05103 0.04942 5.08452 R14 5.19818 0.00008 0.00000 0.12412 0.12348 5.32166 R15 5.04431 -0.00021 0.00000 0.00488 0.00416 5.04847 R16 5.22764 0.00005 0.00000 -0.02997 -0.02986 5.19778 R17 2.02961 -0.00005 0.00000 0.00159 0.00155 2.03116 R18 2.03373 -0.00032 0.00000 -0.00116 -0.00076 2.03297 R19 3.79687 0.00027 0.00000 0.04811 0.04779 3.84467 R20 4.49104 0.00025 0.00000 0.05989 0.06006 4.55111 R21 4.62560 0.00025 0.00000 0.04259 0.04273 4.66833 R22 5.25991 -0.00052 0.00000 -0.09772 -0.09764 5.16227 R23 4.50459 0.00019 0.00000 0.03076 0.03030 4.53490 R24 4.61916 0.00035 0.00000 0.05239 0.05269 4.67184 R25 2.03030 -0.00017 0.00000 -0.00190 -0.00135 2.02895 R26 2.03327 -0.00002 0.00000 0.00212 0.00252 2.03579 R27 2.62681 -0.00034 0.00000 0.00379 0.00544 2.63226 R28 2.03281 -0.00008 0.00000 -0.00056 -0.00056 2.03225 R29 2.63392 -0.00221 0.00000 -0.04953 -0.04854 2.58538 R30 2.02968 0.00002 0.00000 0.00052 0.00074 2.03042 R31 2.03338 -0.00009 0.00000 -0.00022 0.00011 2.03349 A1 1.98728 -0.00012 0.00000 -0.00176 -0.00196 1.98533 A2 2.06990 0.00011 0.00000 0.00662 0.00690 2.07680 A3 2.14935 -0.00013 0.00000 -0.02128 -0.02341 2.12594 A4 1.45160 -0.00009 0.00000 -0.04968 -0.04845 1.40315 A5 2.08002 0.00009 0.00000 -0.00914 -0.00893 2.07109 A6 1.50435 -0.00004 0.00000 -0.03017 -0.02893 1.47542 A7 1.50904 0.00003 0.00000 0.03991 0.04101 1.55005 A8 2.29227 -0.00007 0.00000 -0.00189 -0.00350 2.28878 A9 2.22007 -0.00013 0.00000 0.01447 0.01115 2.23122 A10 1.46747 -0.00013 0.00000 -0.01683 -0.01670 1.45077 A11 0.76294 -0.00012 0.00000 -0.00212 -0.00200 0.76093 A12 0.86262 -0.00010 0.00000 -0.00448 -0.00383 0.85879 A13 0.85618 -0.00006 0.00000 -0.00917 -0.00860 0.84759 A14 2.06550 0.00001 0.00000 -0.00072 -0.00049 2.06500 A15 2.09700 -0.00011 0.00000 0.00775 0.00675 2.10374 A16 1.67543 -0.00024 0.00000 0.00758 0.00645 1.68188 A17 1.86726 -0.00020 0.00000 -0.01015 -0.01168 1.85558 A18 2.06543 0.00008 0.00000 -0.00181 -0.00136 2.06407 A19 1.90027 0.00001 0.00000 0.04322 0.04296 1.94323 A20 1.50282 0.00003 0.00000 0.05044 0.05060 1.55342 A21 1.91260 0.00007 0.00000 -0.00846 -0.00832 1.90428 A22 1.51667 0.00007 0.00000 -0.00939 -0.00875 1.50792 A23 1.68346 -0.00025 0.00000 -0.01519 -0.01570 1.66776 A24 1.86715 -0.00016 0.00000 0.00198 0.00079 1.86793 A25 0.93843 -0.00041 0.00000 -0.01107 -0.01058 0.92785 A26 1.04003 -0.00036 0.00000 -0.00728 -0.00687 1.03316 A27 1.04081 -0.00027 0.00000 -0.01026 -0.01002 1.03079 A28 0.95668 -0.00025 0.00000 -0.00430 -0.00409 0.95259 A29 2.07339 0.00016 0.00000 0.00404 0.00478 2.07817 A30 2.07912 -0.00016 0.00000 0.00054 0.00087 2.07999 A31 2.22480 0.00000 0.00000 -0.01520 -0.01650 2.20830 A32 1.98606 -0.00011 0.00000 0.00339 0.00249 1.98855 A33 2.14582 -0.00006 0.00000 -0.01021 -0.01123 2.13459 A34 1.43514 -0.00006 0.00000 0.01472 0.01470 1.44984 A35 1.48619 0.00010 0.00000 0.03084 0.03118 1.51737 A36 1.51691 0.00024 0.00000 -0.01094 -0.01061 1.50630 A37 0.76462 -0.00008 0.00000 -0.00780 -0.00774 0.75689 A38 1.27687 -0.00023 0.00000 0.02916 0.02874 1.30562 A39 0.76351 -0.00011 0.00000 -0.00258 -0.00248 0.76102 A40 0.86177 -0.00004 0.00000 -0.00310 -0.00252 0.85925 A41 2.14460 -0.00007 0.00000 -0.01216 -0.01453 2.13007 A42 1.50977 -0.00012 0.00000 -0.03957 -0.03840 1.47137 A43 0.85655 -0.00005 0.00000 -0.00928 -0.00859 0.84796 A44 1.44687 -0.00008 0.00000 -0.04176 -0.04036 1.40651 A45 1.51269 -0.00007 0.00000 0.03281 0.03399 1.54668 A46 2.22109 -0.00002 0.00000 0.01461 0.01154 2.23263 A47 2.29676 -0.00014 0.00000 -0.00991 -0.01156 2.28520 A48 1.46741 -0.00003 0.00000 -0.01499 -0.01493 1.45248 A49 1.98575 -0.00021 0.00000 -0.00168 -0.00166 1.98409 A50 2.07073 0.00011 0.00000 0.00781 0.00805 2.07877 A51 2.08029 0.00013 0.00000 -0.01078 -0.01080 2.06949 A52 1.03669 -0.00013 0.00000 0.00378 0.00398 1.04067 A53 1.90739 -0.00005 0.00000 0.02568 0.02550 1.93290 A54 1.67721 0.00009 0.00000 0.00005 -0.00075 1.67647 A55 0.95286 -0.00011 0.00000 0.00567 0.00569 0.95855 A56 1.51055 -0.00001 0.00000 0.03186 0.03229 1.54284 A57 1.85893 0.00012 0.00000 0.01966 0.01825 1.87718 A58 1.86399 -0.00006 0.00000 -0.00088 -0.00251 1.86148 A59 1.52621 -0.00015 0.00000 -0.03370 -0.03353 1.49268 A60 2.06539 -0.00003 0.00000 -0.00144 -0.00126 2.06413 A61 2.09579 0.00015 0.00000 0.01149 0.01060 2.10639 A62 2.06710 -0.00011 0.00000 -0.00667 -0.00617 2.06093 A63 0.86250 -0.00012 0.00000 -0.00552 -0.00497 0.85753 A64 0.85648 -0.00027 0.00000 -0.00861 -0.00816 0.84832 A65 1.46295 0.00028 0.00000 0.01016 0.01001 1.47296 A66 2.29076 -0.00013 0.00000 -0.00250 -0.00296 2.28779 A67 1.78474 0.00017 0.00000 -0.02015 -0.02095 1.76379 A68 0.76424 -0.00015 0.00000 -0.00650 -0.00661 0.75763 A69 2.13592 -0.00006 0.00000 0.01163 0.01086 2.14678 A70 1.49157 -0.00003 0.00000 0.02094 0.02119 1.51276 A71 2.23206 0.00004 0.00000 -0.02482 -0.02659 2.20547 A72 1.42660 -0.00001 0.00000 0.03342 0.03373 1.46034 A73 1.52008 0.00015 0.00000 -0.01586 -0.01556 1.50452 A74 2.07086 0.00017 0.00000 0.00706 0.00754 2.07840 A75 2.08018 -0.00018 0.00000 -0.00404 -0.00399 2.07619 A76 1.98591 -0.00010 0.00000 0.00395 0.00358 1.98949 D1 2.88549 0.00002 0.00000 -0.05238 -0.05210 2.83339 D2 -0.61276 -0.00003 0.00000 -0.03659 -0.03679 -0.64955 D3 -1.37175 -0.00005 0.00000 -0.05785 -0.05806 -1.42981 D4 -1.72622 -0.00001 0.00000 -0.06965 -0.06932 -1.79554 D5 0.33182 -0.00010 0.00000 -0.04403 -0.04425 0.28757 D6 3.11676 -0.00015 0.00000 -0.02824 -0.02894 3.08782 D7 2.35776 -0.00016 0.00000 -0.04950 -0.05021 2.30755 D8 2.00329 -0.00013 0.00000 -0.06130 -0.06147 1.94183 D9 -1.58066 -0.00011 0.00000 -0.10813 -0.10832 -1.68898 D10 1.20428 -0.00016 0.00000 -0.09234 -0.09302 1.11126 D11 0.44528 -0.00018 0.00000 -0.11360 -0.11429 0.33099 D12 0.09081 -0.00015 0.00000 -0.12540 -0.12554 -0.03473 D13 -2.01806 0.00005 0.00000 -0.02654 -0.02562 -2.04368 D14 0.76687 0.00000 0.00000 -0.01075 -0.01031 0.75656 D15 0.00788 -0.00002 0.00000 -0.03202 -0.03158 -0.02370 D16 -0.34659 0.00001 0.00000 -0.04382 -0.04284 -0.38943 D17 -3.02312 -0.00007 0.00000 0.03074 0.03025 -2.99287 D18 1.95417 0.00016 0.00000 0.08988 0.08973 2.04391 D19 -2.18214 0.00006 0.00000 0.09156 0.09170 -2.09044 D20 -0.85607 -0.00011 0.00000 0.00023 -0.00010 -0.85616 D21 -2.16196 0.00012 0.00000 0.05937 0.05939 -2.10257 D22 -0.01509 0.00002 0.00000 0.06105 0.06136 0.04627 D23 -2.50703 -0.00029 0.00000 -0.08477 -0.08539 -2.59242 D24 2.47027 -0.00006 0.00000 -0.02563 -0.02590 2.44436 D25 -1.66604 -0.00016 0.00000 -0.02395 -0.02394 -1.68998 D26 2.74858 -0.00021 0.00000 -0.08839 -0.08859 2.65999 D27 1.44269 0.00002 0.00000 -0.02925 -0.02911 1.41358 D28 -2.69363 -0.00007 0.00000 -0.02756 -0.02714 -2.72076 D29 -2.05393 0.00021 0.00000 0.07438 0.07440 -1.97953 D30 0.62970 0.00022 0.00000 -0.03384 -0.03354 0.59616 D31 -3.09773 -0.00002 0.00000 -0.01812 -0.01752 -3.11524 D32 -1.16999 0.00017 0.00000 -0.04777 -0.04696 -1.21696 D33 -2.86853 0.00016 0.00000 -0.01783 -0.01807 -2.88660 D34 -0.31278 -0.00009 0.00000 -0.00211 -0.00204 -0.31482 D35 1.61496 0.00011 0.00000 -0.03176 -0.03149 1.58346 D36 1.39828 0.00029 0.00000 -0.05906 -0.05882 1.33946 D37 -2.32915 0.00004 0.00000 -0.04334 -0.04279 -2.37194 D38 -0.40141 0.00023 0.00000 -0.07299 -0.07224 -0.47365 D39 1.75976 0.00018 0.00000 -0.07831 -0.07846 1.68130 D40 -1.96767 -0.00007 0.00000 -0.06258 -0.06243 -2.03010 D41 -0.03994 0.00013 0.00000 -0.09224 -0.09188 -0.13182 D42 2.47559 -0.00004 0.00000 -0.03646 -0.03656 2.43902 D43 1.44696 0.00007 0.00000 -0.03882 -0.03843 1.40853 D44 1.95782 0.00009 0.00000 0.08177 0.08158 2.03940 D45 -2.15586 0.00019 0.00000 0.04664 0.04673 -2.10913 D46 -1.66210 -0.00007 0.00000 -0.03039 -0.03038 -1.69248 D47 -2.69073 0.00004 0.00000 -0.03275 -0.03224 -2.72297 D48 -2.17987 0.00007 0.00000 0.08784 0.08777 -2.09210 D49 -0.01037 0.00017 0.00000 0.05272 0.05291 0.04254 D50 -2.04706 -0.00004 0.00000 -0.07881 -0.07934 -2.12640 D51 -3.07568 0.00007 0.00000 -0.08116 -0.08121 3.12630 D52 -2.56482 0.00010 0.00000 0.03942 0.03880 -2.52602 D53 -0.39532 0.00020 0.00000 0.00430 0.00395 -0.39137 D54 -2.50708 -0.00015 0.00000 -0.08257 -0.08302 -2.59010 D55 2.74748 -0.00004 0.00000 -0.08493 -0.08488 2.66260 D56 -3.02484 -0.00001 0.00000 0.03566 0.03513 -2.98971 D57 -0.85534 0.00009 0.00000 0.00053 0.00027 -0.85507 D58 -0.88104 -0.00030 0.00000 -0.06801 -0.06844 -0.94948 D59 1.67317 0.00007 0.00000 -0.00528 -0.00490 1.66827 D60 2.70250 0.00005 0.00000 -0.00758 -0.00784 2.69466 D61 -0.01506 0.00002 0.00000 0.06084 0.06162 0.04656 D62 2.14704 -0.00001 0.00000 0.06400 0.06449 2.21153 D63 -2.46396 -0.00001 0.00000 -0.00538 -0.00527 -2.46923 D64 -1.43463 -0.00003 0.00000 -0.00767 -0.00821 -1.44284 D65 2.13099 -0.00006 0.00000 0.06075 0.06125 2.19224 D66 -1.99009 -0.00009 0.00000 0.06391 0.06412 -1.92597 D67 2.08263 0.00013 0.00000 -0.06309 -0.06299 2.01964 D68 3.11195 0.00011 0.00000 -0.06538 -0.06592 3.04603 D69 0.39439 0.00008 0.00000 0.00304 0.00354 0.39793 D70 2.55649 0.00005 0.00000 0.00620 0.00641 2.56290 D71 2.54475 0.00015 0.00000 -0.07055 -0.07044 2.47431 D72 -2.70911 0.00013 0.00000 -0.07284 -0.07338 -2.78248 D73 0.85651 0.00010 0.00000 -0.00443 -0.00392 0.85260 D74 3.01862 0.00007 0.00000 -0.00126 -0.00105 3.01757 D75 -1.38562 -0.00045 0.00000 0.00015 0.00028 -1.38534 D76 2.31204 -0.00019 0.00000 -0.01384 -0.01437 2.29767 D77 0.56464 -0.00020 0.00000 -0.05124 -0.05090 0.51374 D78 0.86111 -0.00045 0.00000 -0.00783 -0.00892 0.85219 D79 -2.02427 0.00009 0.00000 -0.04782 -0.04832 -2.07260 D80 1.18996 -0.00009 0.00000 -0.01477 -0.01431 1.17564 D81 1.65519 -0.00010 0.00000 -0.02543 -0.02483 1.63037 D82 1.10903 0.00008 0.00000 0.04989 0.05004 1.15907 D83 -3.09944 0.00000 0.00000 0.03749 0.03813 -3.06131 D84 0.08875 -0.00028 0.00000 -0.12151 -0.12211 -0.03336 D85 -1.59218 -0.00005 0.00000 -0.08028 -0.08039 -1.67258 D86 1.19424 -0.00004 0.00000 -0.07115 -0.07163 1.12261 D87 -0.34746 -0.00013 0.00000 -0.04278 -0.04256 -0.39002 D88 -2.02839 0.00009 0.00000 -0.00155 -0.00085 -2.02924 D89 0.75803 0.00011 0.00000 0.00759 0.00791 0.76595 D90 -1.72288 -0.00026 0.00000 -0.07853 -0.07897 -1.80186 D91 2.87937 -0.00004 0.00000 -0.03731 -0.03726 2.84211 D92 -0.61739 -0.00002 0.00000 -0.02817 -0.02850 -0.64589 D93 2.00795 -0.00026 0.00000 -0.06955 -0.07046 1.93750 D94 0.32702 -0.00004 0.00000 -0.02832 -0.02874 0.29828 D95 3.11345 -0.00002 0.00000 -0.01919 -0.01999 3.09346 D96 0.00786 -0.00001 0.00000 -0.03181 -0.03192 -0.02406 D97 -0.42229 0.00010 0.00000 -0.04982 -0.04936 -0.47166 D98 -0.39699 0.00009 0.00000 -0.08528 -0.08411 -0.48110 D99 1.39325 0.00026 0.00000 -0.04807 -0.04787 1.34537 D100 -2.33719 0.00002 0.00000 -0.03405 -0.03351 -2.37069 D101 0.36933 -0.00007 0.00000 -0.05030 -0.05098 0.31835 D102 -0.06082 0.00004 0.00000 -0.06830 -0.06843 -0.12925 D103 -0.03552 0.00004 0.00000 -0.10377 -0.10317 -0.13869 D104 1.75472 0.00020 0.00000 -0.06656 -0.06694 1.68778 D105 -1.97571 -0.00004 0.00000 -0.05253 -0.05257 -2.02829 D106 -0.75675 -0.00008 0.00000 -0.01372 -0.01392 -0.77067 D107 -1.18690 0.00003 0.00000 -0.03172 -0.03137 -1.21827 D108 -1.16160 0.00002 0.00000 -0.06719 -0.06611 -1.22771 D109 0.62864 0.00019 0.00000 -0.02998 -0.02988 0.59876 D110 -3.10180 -0.00005 0.00000 -0.01595 -0.01551 -3.11731 D111 2.02933 -0.00005 0.00000 -0.00352 -0.00420 2.02513 D112 1.59918 0.00006 0.00000 -0.02153 -0.02165 1.57753 D113 1.62448 0.00006 0.00000 -0.05699 -0.05639 1.56809 D114 -2.86847 0.00022 0.00000 -0.01978 -0.02016 -2.88862 D115 -0.31572 -0.00002 0.00000 -0.00576 -0.00579 -0.32151 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.148953 0.001800 NO RMS Displacement 0.030851 0.001200 NO Predicted change in Energy=-8.621999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217281 0.592972 0.048064 2 1 0 0.215649 -0.323744 -0.305929 3 1 0 -1.288128 0.636772 -0.059057 4 6 0 0.514289 1.772849 -0.064792 5 1 0 -0.010755 2.708439 0.015058 6 6 0 1.882074 1.771794 0.128571 7 1 0 2.451757 0.912345 -0.174900 8 1 0 2.422093 2.699724 0.060225 9 6 0 -0.043714 0.156585 2.012639 10 1 0 -0.662100 0.961822 2.361886 11 1 0 -0.525932 -0.806096 2.048269 12 6 0 1.332366 0.220451 2.218995 13 1 0 1.903565 -0.686207 2.128280 14 6 0 1.997498 1.412528 2.127780 15 1 0 1.502854 2.312174 2.444665 16 1 0 3.064027 1.426270 2.270148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073828 0.000000 3 H 1.077083 1.801356 0.000000 4 C 1.392853 2.131439 2.130589 0.000000 5 H 2.125781 3.057519 2.434949 1.075814 0.000000 6 C 2.409025 2.712388 3.372487 1.381386 2.114945 7 H 2.697309 2.558371 3.751813 2.122822 3.053850 8 H 3.377107 3.760827 4.246851 2.124722 2.433283 9 C 2.019929 2.381962 2.463955 2.690612 3.240890 10 H 2.384887 3.088747 2.521613 2.816100 2.997085 11 H 2.460382 2.514927 2.665265 3.492570 4.092837 12 C 2.693161 2.813973 3.497118 2.880081 3.584883 13 H 3.234437 2.984261 4.089208 3.575837 4.433277 14 C 3.146766 3.480312 4.022362 2.671538 3.189993 15 H 3.414413 4.021284 4.106723 2.750547 2.889814 16 H 4.049571 4.220424 4.998976 3.474655 4.022893 6 7 8 9 10 6 C 0.000000 7 H 1.074842 0.000000 8 H 1.075799 1.803021 0.000000 9 C 3.141222 3.403509 4.044710 0.000000 10 H 3.480887 4.016694 4.222581 1.073677 0.000000 11 H 4.016125 4.094161 4.993390 1.077293 1.800676 12 C 2.660585 2.731754 3.463320 1.392931 2.132591 13 H 3.168765 2.856662 4.001281 2.124986 3.058301 14 C 2.034510 2.399765 2.472234 2.399415 2.707656 15 H 2.408342 3.118021 2.584715 2.687951 2.552905 16 H 2.470375 2.572402 2.630119 3.366967 3.756082 11 12 13 14 15 11 H 0.000000 12 C 2.129840 0.000000 13 H 2.433769 1.075419 0.000000 14 C 3.360999 1.368125 2.100836 0.000000 15 H 3.741218 2.110757 3.041539 1.074454 0.000000 16 H 4.233261 2.110750 2.414406 1.076078 1.803482 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 -1.034746 -1.168018 -0.230969 2 1 0 -0.902746 -1.279133 -1.290845 3 1 0 -1.396004 -2.057764 0.256835 4 6 0 -1.414294 0.072663 0.275680 5 1 0 -1.820311 0.114867 1.271042 6 6 0 -0.923104 1.237911 -0.280339 7 1 0 -0.735873 1.273352 -1.338155 8 1 0 -1.211536 2.183572 0.143780 9 6 0 0.930365 -1.246375 0.229805 10 1 0 0.793410 -1.351639 1.289496 11 1 0 1.216137 -2.160998 -0.262494 12 6 0 1.410441 -0.040076 -0.274799 13 1 0 1.806455 -0.027820 -1.274574 14 6 0 1.030203 1.150395 0.281947 15 1 0 0.857132 1.199947 1.341212 16 1 0 1.400146 2.066608 -0.144245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6189423 4.0183967 2.4723964 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 231.9717340696 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) = -231.618807318 A.U. after 13 cycles Convg = 0.8602D-08 -V/T = 2.0015 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 -0.000483440 -0.002325386 0.004658348 2 1 0.000457600 0.000059918 -0.000862004 3 1 0.000757883 -0.000390210 -0.000238452 4 6 -0.002070870 -0.000080667 -0.000504630 5 1 -0.000168187 -0.000180801 0.000566962 6 6 0.002636789 0.001469747 -0.004524350 7 1 -0.000130426 0.000641069 0.000552979 8 1 0.000222612 0.000026301 0.000781010 9 6 -0.002839249 -0.000703701 -0.004427855 10 1 0.000369722 0.000601246 0.000966163 11 1 -0.000038365 0.000954381 0.000290792 12 6 -0.007731464 -0.012633882 0.000430419 13 1 -0.000525115 -0.000908275 -0.000209961 14 6 0.008732820 0.012074866 0.004693760 15 1 0.000640978 0.000394623 -0.001133398 16 1 0.000168713 0.001000770 -0.001039783 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633882 RMS 0.003428919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010543122 RMS 0.000953836 Search for a saddle point. Step number 22 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 16 17 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01114 0.00163 0.01124 0.01677 0.02431 Eigenvalues --- 0.02665 0.03052 0.03177 0.03564 0.03799 Eigenvalues --- 0.04092 0.04415 0.04648 0.04705 0.04875 Eigenvalues --- 0.05190 0.05743 0.05842 0.05902 0.06256 Eigenvalues --- 0.07105 0.07688 0.07814 0.09437 0.10142 Eigenvalues --- 0.10707 0.11019 0.13505 0.19909 0.22648 Eigenvalues --- 0.24423 0.26107 0.27203 0.28098 0.28237 Eigenvalues --- 0.29592 0.29912 0.30763 0.35650 0.37138 Eigenvalues --- 0.37233 0.37263 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D3 1 0.36778 0.29956 0.29561 0.19058 0.18072 D2 D4 D90 R5 R13 1 0.18027 0.17442 0.16838 0.15730 0.14884 RFO step: Lambda0=1.424892615D-04 Lambda=-1.10295215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01195179 RMS(Int)= 0.00019316 Iteration 2 RMS(Cart)= 0.00009840 RMS(Int)= 0.00011509 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02924 0.00044 0.00000 0.00084 0.00091 2.03015 R2 2.03539 -0.00022 0.00000 -0.00135 -0.00126 2.03413 R3 2.63211 0.00089 0.00000 -0.00661 -0.00637 2.62574 R4 3.81711 -0.00100 0.00000 0.03512 0.03500 3.85211 R5 4.50678 -0.00003 0.00000 0.03450 0.03446 4.54125 R6 4.64945 -0.00073 0.00000 0.02851 0.02856 4.67801 R7 5.08934 -0.00049 0.00000 0.00092 0.00065 5.08999 R8 4.50126 -0.00016 0.00000 0.03397 0.03408 4.53533 R9 5.31764 -0.00045 0.00000 -0.02793 -0.02789 5.28974 R10 4.65620 -0.00109 0.00000 0.02328 0.02328 4.67948 R11 2.03299 -0.00003 0.00000 -0.00035 -0.00035 2.03265 R12 2.61044 0.00185 0.00000 0.01318 0.01323 2.62367 R13 5.08452 0.00102 0.00000 0.01252 0.01222 5.09674 R14 5.32166 0.00075 0.00000 -0.01885 -0.01888 5.30278 R15 5.04847 0.00147 0.00000 0.01672 0.01670 5.06517 R16 5.19778 0.00107 0.00000 0.03999 0.04008 5.23786 R17 2.03116 -0.00006 0.00000 -0.00045 -0.00049 2.03067 R18 2.03297 0.00064 0.00000 0.00097 0.00103 2.03400 R19 3.84467 0.00024 0.00000 -0.00637 -0.00645 3.83822 R20 4.55111 -0.00005 0.00000 -0.00164 -0.00162 4.54948 R21 4.66833 0.00002 0.00000 -0.00483 -0.00481 4.66352 R22 5.16227 0.00267 0.00000 0.05367 0.05385 5.21612 R23 4.53490 0.00026 0.00000 0.00337 0.00317 4.53807 R24 4.67184 -0.00074 0.00000 -0.00508 -0.00508 4.66676 R25 2.02895 0.00045 0.00000 0.00091 0.00097 2.02992 R26 2.03579 -0.00040 0.00000 -0.00228 -0.00222 2.03357 R27 2.63226 0.00052 0.00000 -0.00800 -0.00780 2.62446 R28 2.03225 0.00050 0.00000 0.00101 0.00101 2.03326 R29 2.58538 0.01054 0.00000 0.05270 0.05284 2.63822 R30 2.03042 -0.00070 0.00000 -0.00031 -0.00024 2.03018 R31 2.03349 -0.00028 0.00000 0.00010 0.00013 2.03362 A1 1.98533 0.00013 0.00000 0.00262 0.00251 1.98783 A2 2.07680 -0.00035 0.00000 -0.00030 -0.00031 2.07650 A3 2.12594 0.00050 0.00000 0.00183 0.00152 2.12746 A4 1.40315 0.00032 0.00000 0.01476 0.01490 1.41805 A5 2.07109 -0.00031 0.00000 0.00366 0.00376 2.07485 A6 1.47542 0.00023 0.00000 0.01107 0.01118 1.48660 A7 1.55005 0.00003 0.00000 -0.01449 -0.01437 1.53568 A8 2.28878 0.00015 0.00000 -0.00285 -0.00312 2.28566 A9 2.23122 0.00062 0.00000 -0.00852 -0.00896 2.22226 A10 1.45077 0.00068 0.00000 0.00646 0.00643 1.45720 A11 0.76093 0.00031 0.00000 -0.00427 -0.00425 0.75668 A12 0.85879 0.00008 0.00000 -0.00460 -0.00452 0.85427 A13 0.84759 0.00000 0.00000 -0.00314 -0.00306 0.84453 A14 2.06500 -0.00023 0.00000 0.00051 0.00058 2.06558 A15 2.10374 0.00091 0.00000 0.00032 0.00016 2.10390 A16 1.68188 0.00120 0.00000 0.00557 0.00540 1.68728 A17 1.85558 0.00095 0.00000 0.01165 0.01142 1.86699 A18 2.06407 -0.00061 0.00000 0.00005 0.00012 2.06419 A19 1.94323 -0.00005 0.00000 -0.01318 -0.01327 1.92996 A20 1.55342 -0.00007 0.00000 -0.01419 -0.01417 1.53925 A21 1.90428 -0.00061 0.00000 0.00332 0.00336 1.90764 A22 1.50792 -0.00037 0.00000 0.00537 0.00547 1.51339 A23 1.66776 0.00124 0.00000 0.00540 0.00536 1.67312 A24 1.86793 0.00069 0.00000 -0.00218 -0.00234 1.86559 A25 0.92785 0.00175 0.00000 0.00524 0.00530 0.93315 A26 1.03316 0.00161 0.00000 0.00320 0.00322 1.03638 A27 1.03079 0.00100 0.00000 0.00287 0.00287 1.03365 A28 0.95259 0.00111 0.00000 0.00186 0.00183 0.95442 A29 2.07817 -0.00093 0.00000 -0.00602 -0.00593 2.07224 A30 2.07999 0.00073 0.00000 -0.00033 -0.00036 2.07963 A31 2.20830 -0.00005 0.00000 0.00750 0.00737 2.21568 A32 1.98855 0.00059 0.00000 -0.00052 -0.00062 1.98793 A33 2.13459 -0.00009 0.00000 0.00455 0.00440 2.13899 A34 1.44984 0.00039 0.00000 -0.00192 -0.00195 1.44788 A35 1.51737 -0.00047 0.00000 -0.00781 -0.00775 1.50962 A36 1.50630 -0.00086 0.00000 0.00651 0.00656 1.51286 A37 0.75689 -0.00017 0.00000 -0.00012 -0.00012 0.75677 A38 1.30562 0.00117 0.00000 -0.00767 -0.00779 1.29782 A39 0.76102 0.00020 0.00000 -0.00432 -0.00430 0.75672 A40 0.85925 0.00006 0.00000 -0.00516 -0.00505 0.85420 A41 2.13007 0.00059 0.00000 0.00216 0.00177 2.13184 A42 1.47137 0.00019 0.00000 0.01304 0.01315 1.48452 A43 0.84796 0.00002 0.00000 -0.00373 -0.00360 0.84436 A44 1.40651 0.00063 0.00000 0.01565 0.01577 1.42228 A45 1.54668 0.00025 0.00000 -0.01174 -0.01161 1.53507 A46 2.23263 0.00009 0.00000 -0.01300 -0.01339 2.21924 A47 2.28520 0.00024 0.00000 -0.00103 -0.00121 2.28398 A48 1.45248 0.00019 0.00000 0.00252 0.00248 1.45496 A49 1.98409 0.00088 0.00000 0.00554 0.00544 1.98953 A50 2.07877 -0.00067 0.00000 -0.00239 -0.00241 2.07637 A51 2.06949 -0.00053 0.00000 0.00405 0.00410 2.07359 A52 1.04067 0.00022 0.00000 -0.00587 -0.00587 1.03480 A53 1.93290 -0.00002 0.00000 -0.00659 -0.00662 1.92628 A54 1.67647 -0.00029 0.00000 -0.00211 -0.00220 1.67426 A55 0.95855 0.00033 0.00000 -0.00518 -0.00523 0.95332 A56 1.54284 -0.00014 0.00000 -0.00832 -0.00823 1.53461 A57 1.87718 -0.00036 0.00000 -0.00898 -0.00918 1.86800 A58 1.86148 0.00003 0.00000 0.00636 0.00612 1.86759 A59 1.49268 0.00070 0.00000 0.01787 0.01782 1.51051 A60 2.06413 -0.00006 0.00000 0.00009 0.00013 2.06426 A61 2.10639 -0.00041 0.00000 -0.00147 -0.00162 2.10478 A62 2.06093 0.00038 0.00000 0.00361 0.00368 2.06461 A63 0.85753 -0.00007 0.00000 -0.00121 -0.00117 0.85636 A64 0.84832 0.00058 0.00000 0.00131 0.00131 0.84963 A65 1.47296 -0.00159 0.00000 -0.00874 -0.00876 1.46420 A66 2.28779 0.00022 0.00000 0.00092 0.00081 2.28860 A67 1.76379 -0.00122 0.00000 0.00237 0.00221 1.76600 A68 0.75763 0.00032 0.00000 0.00018 0.00018 0.75781 A69 2.14678 0.00006 0.00000 0.00088 0.00080 2.14758 A70 1.51276 0.00033 0.00000 -0.00599 -0.00592 1.50684 A71 2.20547 -0.00092 0.00000 0.00332 0.00303 2.20851 A72 1.46034 0.00009 0.00000 -0.00580 -0.00573 1.45460 A73 1.50452 -0.00033 0.00000 0.00678 0.00685 1.51137 A74 2.07840 -0.00051 0.00000 -0.00339 -0.00333 2.07507 A75 2.07619 0.00108 0.00000 0.00286 0.00287 2.07906 A76 1.98949 0.00008 0.00000 -0.00255 -0.00259 1.98691 D1 2.83339 -0.00045 0.00000 0.01817 0.01822 2.85161 D2 -0.64955 -0.00034 0.00000 0.02105 0.02106 -0.62849 D3 -1.42981 -0.00049 0.00000 0.02598 0.02603 -1.40379 D4 -1.79554 -0.00043 0.00000 0.03129 0.03141 -1.76413 D5 0.28757 0.00044 0.00000 0.00657 0.00657 0.29414 D6 3.08782 0.00055 0.00000 0.00946 0.00941 3.09722 D7 2.30755 0.00040 0.00000 0.01439 0.01437 2.32192 D8 1.94183 0.00047 0.00000 0.01970 0.01976 1.96158 D9 -1.68898 0.00015 0.00000 0.03328 0.03314 -1.65584 D10 1.11126 0.00026 0.00000 0.03617 0.03599 1.14725 D11 0.33099 0.00011 0.00000 0.04109 0.04095 0.37194 D12 -0.03473 0.00017 0.00000 0.04641 0.04634 0.01160 D13 -2.04368 -0.00006 0.00000 0.00454 0.00478 -2.03890 D14 0.75656 0.00004 0.00000 0.00743 0.00762 0.76418 D15 -0.02370 -0.00011 0.00000 0.01235 0.01259 -0.01112 D16 -0.38943 -0.00004 0.00000 0.01767 0.01797 -0.37146 D17 -2.99287 0.00054 0.00000 -0.01088 -0.01098 -3.00385 D18 2.04391 -0.00053 0.00000 -0.03559 -0.03562 2.00829 D19 -2.09044 -0.00026 0.00000 -0.03507 -0.03505 -2.12549 D20 -0.85616 0.00082 0.00000 -0.00078 -0.00088 -0.85705 D21 -2.10257 -0.00024 0.00000 -0.02548 -0.02553 -2.12810 D22 0.04627 0.00002 0.00000 -0.02496 -0.02496 0.02132 D23 -2.59242 0.00126 0.00000 0.03121 0.03112 -2.56129 D24 2.44436 0.00020 0.00000 0.00650 0.00648 2.45084 D25 -1.68998 0.00047 0.00000 0.00703 0.00705 -1.68293 D26 2.65999 0.00086 0.00000 0.03341 0.03338 2.69337 D27 1.41358 -0.00020 0.00000 0.00871 0.00874 1.42232 D28 -2.72076 0.00006 0.00000 0.00923 0.00931 -2.71146 D29 -1.97953 -0.00050 0.00000 -0.02487 -0.02500 -2.00453 D30 0.59616 -0.00091 0.00000 0.00678 0.00676 0.60292 D31 -3.11524 0.00003 0.00000 -0.00645 -0.00640 -3.12164 D32 -1.21696 -0.00060 0.00000 0.00932 0.00943 -1.20753 D33 -2.88660 -0.00073 0.00000 0.00975 0.00969 -2.87692 D34 -0.31482 0.00020 0.00000 -0.00347 -0.00347 -0.31829 D35 1.58346 -0.00042 0.00000 0.01230 0.01235 1.59582 D36 1.33946 -0.00125 0.00000 0.02200 0.02206 1.36152 D37 -2.37194 -0.00031 0.00000 0.00878 0.00890 -2.36304 D38 -0.47365 -0.00093 0.00000 0.02455 0.02472 -0.44893 D39 1.68130 -0.00081 0.00000 0.02803 0.02798 1.70928 D40 -2.03010 0.00012 0.00000 0.01481 0.01482 -2.01528 D41 -0.13182 -0.00050 0.00000 0.03058 0.03064 -0.10117 D42 2.43902 -0.00019 0.00000 0.01158 0.01156 2.45058 D43 1.40853 -0.00043 0.00000 0.01328 0.01335 1.42188 D44 2.03940 -0.00028 0.00000 -0.02905 -0.02908 2.01032 D45 -2.10913 -0.00073 0.00000 -0.02148 -0.02154 -2.13068 D46 -1.69248 -0.00025 0.00000 0.00960 0.00958 -1.68291 D47 -2.72297 -0.00048 0.00000 0.01130 0.01137 -2.71160 D48 -2.09210 -0.00034 0.00000 -0.03104 -0.03106 -2.12316 D49 0.04254 -0.00079 0.00000 -0.02346 -0.02352 0.01903 D50 -2.12640 -0.00044 0.00000 0.02654 0.02650 -2.09990 D51 3.12630 -0.00068 0.00000 0.02824 0.02829 -3.12859 D52 -2.52602 -0.00053 0.00000 -0.01409 -0.01414 -2.54016 D53 -0.39137 -0.00098 0.00000 -0.00651 -0.00660 -0.39797 D54 -2.59010 0.00034 0.00000 0.03053 0.03047 -2.55962 D55 2.66260 0.00010 0.00000 0.03223 0.03227 2.69487 D56 -2.98971 0.00025 0.00000 -0.01010 -0.01016 -2.99988 D57 -0.85507 -0.00020 0.00000 -0.00253 -0.00262 -0.85769 D58 -0.94948 0.00119 0.00000 0.02286 0.02294 -0.92654 D59 1.66827 -0.00010 0.00000 -0.00239 -0.00243 1.66584 D60 2.69466 0.00010 0.00000 -0.00215 -0.00222 2.69245 D61 0.04656 0.00002 0.00000 -0.02515 -0.02513 0.02143 D62 2.21153 0.00008 0.00000 -0.02931 -0.02933 2.18221 D63 -2.46923 0.00000 0.00000 0.00206 0.00209 -2.46715 D64 -1.44284 0.00021 0.00000 0.00231 0.00230 -1.44054 D65 2.19224 0.00013 0.00000 -0.02069 -0.02061 2.17163 D66 -1.92597 0.00019 0.00000 -0.02485 -0.02481 -1.95078 D67 2.01964 -0.00068 0.00000 0.02003 0.02011 2.03975 D68 3.04603 -0.00048 0.00000 0.02028 0.02032 3.06636 D69 0.39793 -0.00055 0.00000 -0.00272 -0.00258 0.39535 D70 2.56290 -0.00050 0.00000 -0.00688 -0.00678 2.55612 D71 2.47431 -0.00083 0.00000 0.02094 0.02099 2.49529 D72 -2.78248 -0.00063 0.00000 0.02119 0.02120 -2.76129 D73 0.85260 -0.00071 0.00000 -0.00181 -0.00171 0.85089 D74 3.01757 -0.00065 0.00000 -0.00597 -0.00591 3.01166 D75 -1.38534 0.00196 0.00000 0.00190 0.00196 -1.38338 D76 2.29767 0.00099 0.00000 0.01428 0.01425 2.31193 D77 0.51374 0.00123 0.00000 0.02231 0.02238 0.53612 D78 0.85219 0.00187 0.00000 0.00786 0.00778 0.85997 D79 -2.07260 0.00000 0.00000 0.01809 0.01801 -2.05459 D80 1.17564 0.00034 0.00000 0.00697 0.00711 1.18276 D81 1.63037 0.00044 0.00000 0.01100 0.01114 1.64151 D82 1.15907 -0.00040 0.00000 -0.01716 -0.01727 1.14180 D83 -3.06131 -0.00026 0.00000 -0.01130 -0.01116 -3.07247 D84 -0.03336 0.00107 0.00000 0.04633 0.04601 0.01265 D85 -1.67258 0.00024 0.00000 0.02158 0.02135 -1.65123 D86 1.12261 0.00001 0.00000 0.02950 0.02924 1.15184 D87 -0.39002 0.00074 0.00000 0.01854 0.01860 -0.37142 D88 -2.02924 -0.00008 0.00000 -0.00621 -0.00606 -2.03530 D89 0.76595 -0.00032 0.00000 0.00170 0.00183 0.76777 D90 -1.80186 0.00069 0.00000 0.03506 0.03494 -1.76691 D91 2.84211 -0.00014 0.00000 0.01031 0.01028 2.85239 D92 -0.64589 -0.00037 0.00000 0.01823 0.01817 -0.62772 D93 1.93750 0.00097 0.00000 0.02033 0.02020 1.95770 D94 0.29828 0.00014 0.00000 -0.00442 -0.00446 0.29382 D95 3.09346 -0.00009 0.00000 0.00349 0.00343 3.09689 D96 -0.02406 -0.00002 0.00000 0.01307 0.01302 -0.01104 D97 -0.47166 -0.00004 0.00000 0.02004 0.02010 -0.45156 D98 -0.48110 0.00013 0.00000 0.03233 0.03240 -0.44870 D99 1.34537 -0.00090 0.00000 0.02334 0.02334 1.36871 D100 -2.37069 0.00035 0.00000 0.01673 0.01682 -2.35388 D101 0.31835 0.00015 0.00000 0.01900 0.01885 0.33720 D102 -0.12925 0.00012 0.00000 0.02597 0.02593 -0.10332 D103 -0.13869 0.00030 0.00000 0.03826 0.03823 -0.10046 D104 1.68778 -0.00073 0.00000 0.02927 0.02917 1.71695 D105 -2.02829 0.00051 0.00000 0.02266 0.02265 -2.00564 D106 -0.77067 0.00023 0.00000 -0.00202 -0.00213 -0.77280 D107 -1.21827 0.00021 0.00000 0.00496 0.00495 -1.21332 D108 -1.22771 0.00038 0.00000 0.01724 0.01725 -1.21046 D109 0.59876 -0.00065 0.00000 0.00825 0.00819 0.60695 D110 -3.11731 0.00060 0.00000 0.00165 0.00167 -3.11564 D111 2.02513 -0.00008 0.00000 0.00521 0.00507 2.03020 D112 1.57753 -0.00011 0.00000 0.01218 0.01215 1.58968 D113 1.56809 0.00007 0.00000 0.02446 0.02445 1.59254 D114 -2.88862 -0.00096 0.00000 0.01547 0.01539 -2.87323 D115 -0.32151 0.00028 0.00000 0.00887 0.00887 -0.31264 Item Value Threshold Converged? Maximum Force 0.010543 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.051089 0.001800 NO RMS Displacement 0.011965 0.001200 NO Predicted change in Energy=-5.078580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209649 0.584589 0.036952 2 1 0 0.242516 -0.327276 -0.306836 3 1 0 -1.279444 0.611568 -0.079162 4 6 0 0.506527 1.770958 -0.064461 5 1 0 -0.029235 2.699814 0.020191 6 6 0 1.880953 1.784399 0.131469 7 1 0 2.456390 0.934410 -0.186532 8 1 0 2.410845 2.718975 0.065858 9 6 0 -0.053788 0.159585 2.024504 10 1 0 -0.655627 0.981742 2.364693 11 1 0 -0.551957 -0.793428 2.064752 12 6 0 1.320273 0.205297 2.221087 13 1 0 1.878472 -0.710298 2.132895 14 6 0 2.012103 1.414033 2.124203 15 1 0 1.529889 2.315943 2.453146 16 1 0 3.079995 1.418368 2.257145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074310 0.000000 3 H 1.076416 1.802671 0.000000 4 C 1.389483 2.128622 2.129341 0.000000 5 H 2.122972 3.056808 2.435912 1.075631 0.000000 6 C 2.412280 2.708460 3.377574 1.388386 2.121129 7 H 2.698163 2.550993 3.751294 2.125248 3.055768 8 H 3.379856 3.757685 4.252108 2.131231 2.440583 9 C 2.038451 2.399995 2.476273 2.697081 3.235836 10 H 2.403124 3.107613 2.549236 2.806109 2.973353 11 H 2.475495 2.544192 2.664511 3.497143 4.081202 12 C 2.693505 2.799212 3.494958 2.887422 3.589949 13 H 3.229545 2.962321 4.075900 3.587093 4.442041 14 C 3.159237 3.474700 4.041416 2.680374 3.201119 15 H 3.444064 4.032547 4.148473 2.771755 2.915046 16 H 4.055392 4.203874 5.011383 3.483807 4.038983 6 7 8 9 10 6 C 0.000000 7 H 1.074585 0.000000 8 H 1.076347 1.802899 0.000000 9 C 3.157027 3.433661 4.057238 0.000000 10 H 3.473584 4.024380 4.207834 1.074189 0.000000 11 H 4.037552 4.135681 5.011062 1.076116 1.803314 12 C 2.678512 2.760253 3.486106 1.388805 2.127833 13 H 3.198316 2.901515 4.039303 2.121810 3.055878 14 C 2.031098 2.401442 2.469544 2.418984 2.713208 15 H 2.407482 3.120086 2.576366 2.709547 2.562107 16 H 2.467829 2.568006 2.634592 3.385152 3.762590 11 12 13 14 15 11 H 0.000000 12 C 2.127707 0.000000 13 H 2.432805 1.075955 0.000000 14 C 3.383906 1.396087 2.128547 0.000000 15 H 3.762063 2.133686 3.063038 1.074326 0.000000 16 H 4.256775 2.137630 2.447511 1.076144 1.801912 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 -0.985285 -1.212097 -0.242067 2 1 0 -0.838242 -1.300086 -1.302622 3 1 0 -1.305659 -2.124436 0.230868 4 6 0 -1.416782 0.001452 0.279251 5 1 0 -1.818586 0.014801 1.276927 6 6 0 -0.982749 1.200009 -0.270925 7 1 0 -0.813895 1.250633 -1.330952 8 1 0 -1.316480 2.127105 0.162249 9 6 0 0.994271 -1.206792 0.244364 10 1 0 0.851417 -1.293287 1.305492 11 1 0 1.318843 -2.117030 -0.229078 12 6 0 1.415805 0.007839 -0.280764 13 1 0 1.813405 0.020375 -1.280482 14 6 0 0.974660 1.211965 0.271076 15 1 0 0.812576 1.268393 1.331605 16 1 0 1.297097 2.139274 -0.169625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800710 3.9951783 2.4553011 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 231.2069260722 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) = -231.619172205 A.U. after 12 cycles Convg = 0.8153D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000453327 0.001202107 -0.000607755 2 1 0.000088865 0.000114210 0.000463949 3 1 0.000323775 -0.000302569 0.000316086 4 6 -0.002026653 -0.001804382 -0.000129300 5 1 -0.000109929 -0.000020389 0.000498686 6 6 0.001640296 -0.000158666 0.002145753 7 1 0.000124134 0.000494641 0.000037440 8 1 -0.000206284 -0.000245801 0.000310756 9 6 0.001559316 0.000404876 0.000491370 10 1 -0.000005278 0.000095300 -0.000615383 11 1 -0.000307502 0.000339824 -0.000283983 12 6 0.001194223 0.004823699 0.000524344 13 1 0.000191228 0.000445945 -0.000556049 14 6 -0.002596681 -0.004798040 -0.002285836 15 1 -0.000117636 -0.000230671 -0.000202265 16 1 -0.000205200 -0.000360084 -0.000107812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004823699 RMS 0.001309293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003808536 RMS 0.000366134 Search for a saddle point. Step number 23 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 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01236 -0.00078 0.00761 0.01669 0.02403 Eigenvalues --- 0.02666 0.03070 0.03193 0.03573 0.03812 Eigenvalues --- 0.04089 0.04419 0.04646 0.04711 0.04874 Eigenvalues --- 0.05188 0.05731 0.05838 0.05885 0.06262 Eigenvalues --- 0.07097 0.07678 0.07797 0.09436 0.10142 Eigenvalues --- 0.10737 0.11018 0.13485 0.20187 0.23359 Eigenvalues --- 0.24412 0.26065 0.27438 0.28132 0.28376 Eigenvalues --- 0.29595 0.30031 0.30827 0.35688 0.37216 Eigenvalues --- 0.37241 0.37323 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R5 R8 1 0.37383 0.30125 0.30094 0.19665 0.18016 D4 D3 D92 D2 D90 1 0.17671 0.17598 0.17280 0.17154 0.15971 RFO step: Lambda0=1.035243329D-05 Lambda=-1.18351661D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.02755578 RMS(Int)= 0.00109535 Iteration 2 RMS(Cart)= 0.00056716 RMS(Int)= 0.00058579 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00058579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00019 0.00000 0.00262 0.00341 2.03356 R2 2.03413 -0.00028 0.00000 -0.00029 -0.00026 2.03388 R3 2.62574 -0.00099 0.00000 0.00519 0.00567 2.63141 R4 3.85211 0.00018 0.00000 -0.06703 -0.06692 3.78519 R5 4.54125 -0.00009 0.00000 0.01283 0.01306 4.55431 R6 4.67801 -0.00008 0.00000 -0.06193 -0.06141 4.61659 R7 5.08999 -0.00010 0.00000 -0.04278 -0.04365 5.04633 R8 4.53533 -0.00002 0.00000 0.02609 0.02602 4.56135 R9 5.28974 -0.00004 0.00000 -0.01474 -0.01511 5.27463 R10 4.67948 0.00000 0.00000 -0.06105 -0.06043 4.61905 R11 2.03265 0.00008 0.00000 0.00124 0.00124 2.03389 R12 2.62367 0.00093 0.00000 0.01164 0.01305 2.63672 R13 5.09674 -0.00091 0.00000 -0.06620 -0.06688 5.02987 R14 5.30278 -0.00069 0.00000 -0.04494 -0.04523 5.25755 R15 5.06517 -0.00030 0.00000 0.03265 0.03142 5.09659 R16 5.23786 -0.00039 0.00000 0.09943 0.09905 5.33690 R17 2.03067 -0.00039 0.00000 -0.00056 0.00005 2.03072 R18 2.03400 -0.00042 0.00000 -0.00083 -0.00022 2.03378 R19 3.83822 -0.00033 0.00000 0.01480 0.01444 3.85266 R20 4.54948 -0.00025 0.00000 0.01516 0.01532 4.56480 R21 4.66352 -0.00052 0.00000 0.00644 0.00682 4.67034 R22 5.21612 -0.00075 0.00000 0.13334 0.13155 5.34767 R23 4.53807 -0.00033 0.00000 0.03315 0.03409 4.57216 R24 4.66676 0.00001 0.00000 -0.00513 -0.00512 4.66164 R25 2.02992 -0.00012 0.00000 0.00292 0.00338 2.03331 R26 2.03357 -0.00011 0.00000 0.00153 0.00160 2.03517 R27 2.62446 -0.00056 0.00000 0.01030 0.01126 2.63572 R28 2.03326 -0.00023 0.00000 -0.00072 -0.00072 2.03254 R29 2.63822 -0.00381 0.00000 -0.04141 -0.04042 2.59780 R30 2.03018 0.00015 0.00000 0.00227 0.00257 2.03275 R31 2.03362 0.00021 0.00000 0.00072 0.00140 2.03501 A1 1.98783 -0.00003 0.00000 -0.00818 -0.00841 1.97942 A2 2.07650 0.00004 0.00000 -0.01410 -0.01428 2.06222 A3 2.12746 -0.00009 0.00000 0.05103 0.05030 2.17776 A4 1.41805 0.00001 0.00000 0.06132 0.06179 1.47984 A5 2.07485 0.00014 0.00000 -0.00110 -0.00146 2.07339 A6 1.48660 -0.00009 0.00000 0.01973 0.02019 1.50679 A7 1.53568 -0.00007 0.00000 -0.02180 -0.02132 1.51436 A8 2.28566 -0.00013 0.00000 0.00894 0.00864 2.29429 A9 2.22226 -0.00021 0.00000 0.00253 0.00120 2.22345 A10 1.45720 -0.00017 0.00000 0.01447 0.01459 1.47180 A11 0.75668 -0.00013 0.00000 0.00333 0.00318 0.75986 A12 0.85427 -0.00007 0.00000 0.00502 0.00524 0.85951 A13 0.84453 -0.00005 0.00000 0.00959 0.00987 0.85440 A14 2.06558 0.00002 0.00000 -0.00306 -0.00341 2.06217 A15 2.10390 -0.00025 0.00000 -0.00538 -0.00603 2.09787 A16 1.68728 -0.00038 0.00000 -0.02479 -0.02542 1.66186 A17 1.86699 -0.00028 0.00000 -0.00964 -0.01085 1.85614 A18 2.06419 0.00017 0.00000 -0.00420 -0.00421 2.05998 A19 1.92996 -0.00013 0.00000 -0.05128 -0.05113 1.87883 A20 1.53925 -0.00016 0.00000 -0.05532 -0.05516 1.48409 A21 1.90764 0.00014 0.00000 -0.00343 -0.00378 1.90386 A22 1.51339 0.00008 0.00000 0.00061 0.00101 1.51440 A23 1.67312 -0.00044 0.00000 0.01609 0.01534 1.68846 A24 1.86559 -0.00026 0.00000 0.00239 0.00138 1.86697 A25 0.93315 -0.00062 0.00000 -0.00153 -0.00127 0.93188 A26 1.03638 -0.00057 0.00000 -0.00358 -0.00321 1.03318 A27 1.03365 -0.00033 0.00000 0.00113 0.00138 1.03504 A28 0.95442 -0.00038 0.00000 -0.00045 -0.00006 0.95436 A29 2.07224 0.00028 0.00000 0.00340 0.00387 2.07612 A30 2.07963 -0.00019 0.00000 -0.00303 -0.00260 2.07703 A31 2.21568 -0.00021 0.00000 0.00576 0.00337 2.21905 A32 1.98793 -0.00013 0.00000 -0.00430 -0.00505 1.98288 A33 2.13899 0.00014 0.00000 0.00636 0.00510 2.14409 A34 1.44788 -0.00008 0.00000 -0.01984 -0.01870 1.42919 A35 1.50962 0.00015 0.00000 -0.03901 -0.03836 1.47126 A36 1.51286 0.00034 0.00000 0.01858 0.01926 1.53212 A37 0.75677 0.00013 0.00000 -0.00063 -0.00057 0.75620 A38 1.29782 -0.00050 0.00000 -0.04477 -0.04474 1.25309 A39 0.75672 -0.00010 0.00000 0.00210 0.00193 0.75864 A40 0.85420 -0.00012 0.00000 0.00406 0.00413 0.85833 A41 2.13184 -0.00018 0.00000 0.04151 0.04080 2.17264 A42 1.48452 -0.00003 0.00000 0.02091 0.02133 1.50585 A43 0.84436 -0.00011 0.00000 0.01252 0.01275 0.85711 A44 1.42228 -0.00016 0.00000 0.05329 0.05380 1.47608 A45 1.53507 -0.00014 0.00000 -0.02258 -0.02214 1.51294 A46 2.21924 -0.00001 0.00000 0.01224 0.01052 2.22976 A47 2.28398 -0.00020 0.00000 0.01046 0.01015 2.29413 A48 1.45496 0.00005 0.00000 0.02213 0.02210 1.47706 A49 1.98953 -0.00039 0.00000 -0.00919 -0.00933 1.98020 A50 2.07637 0.00020 0.00000 -0.00731 -0.00760 2.06876 A51 2.07359 0.00026 0.00000 -0.00783 -0.00818 2.06541 A52 1.03480 0.00015 0.00000 -0.00281 -0.00238 1.03242 A53 1.92628 -0.00006 0.00000 -0.03484 -0.03492 1.89136 A54 1.67426 0.00021 0.00000 0.01684 0.01600 1.69026 A55 0.95332 0.00005 0.00000 -0.00771 -0.00726 0.94606 A56 1.53461 -0.00003 0.00000 -0.03641 -0.03611 1.49850 A57 1.86800 0.00014 0.00000 -0.00696 -0.00835 1.85965 A58 1.86759 0.00022 0.00000 -0.01593 -0.01641 1.85118 A59 1.51051 -0.00038 0.00000 0.01313 0.01339 1.52390 A60 2.06426 -0.00002 0.00000 -0.00417 -0.00458 2.05967 A61 2.10478 0.00034 0.00000 0.00346 0.00303 2.10781 A62 2.06461 -0.00032 0.00000 -0.01038 -0.01033 2.05428 A63 0.85636 0.00025 0.00000 -0.00304 -0.00240 0.85395 A64 0.84963 0.00009 0.00000 -0.00185 -0.00122 0.84841 A65 1.46420 0.00035 0.00000 -0.00539 -0.00538 1.45882 A66 2.28860 0.00007 0.00000 -0.00686 -0.00797 2.28063 A67 1.76600 0.00055 0.00000 0.02429 0.02360 1.78960 A68 0.75781 -0.00017 0.00000 -0.00352 -0.00358 0.75422 A69 2.14758 -0.00011 0.00000 -0.00839 -0.00999 2.13759 A70 1.50684 -0.00027 0.00000 -0.03325 -0.03222 1.47461 A71 2.20851 0.00042 0.00000 0.02540 0.02341 2.23192 A72 1.45460 -0.00008 0.00000 -0.02925 -0.02859 1.42602 A73 1.51137 -0.00003 0.00000 0.02384 0.02472 1.53609 A74 2.07507 0.00002 0.00000 -0.00017 0.00008 2.07516 A75 2.07906 -0.00019 0.00000 -0.01360 -0.01355 2.06551 A76 1.98691 -0.00002 0.00000 0.00229 0.00197 1.98888 D1 2.85161 0.00022 0.00000 0.02256 0.02284 2.87445 D2 -0.62849 0.00004 0.00000 -0.02001 -0.02017 -0.64866 D3 -1.40379 0.00015 0.00000 0.00090 0.00065 -1.40314 D4 -1.76413 0.00016 0.00000 0.01668 0.01669 -1.74744 D5 0.29414 -0.00003 0.00000 0.06821 0.06796 0.36210 D6 3.09722 -0.00021 0.00000 0.02563 0.02495 3.12217 D7 2.32192 -0.00010 0.00000 0.04654 0.04577 2.36769 D8 1.96158 -0.00009 0.00000 0.06232 0.06181 2.02339 D9 -1.65584 0.00012 0.00000 0.10077 0.10112 -1.55472 D10 1.14725 -0.00006 0.00000 0.05819 0.05811 1.20536 D11 0.37194 0.00005 0.00000 0.07910 0.07893 0.45087 D12 0.01160 0.00006 0.00000 0.09488 0.09497 0.10657 D13 -2.03890 0.00018 0.00000 0.04843 0.04841 -1.99049 D14 0.76418 0.00000 0.00000 0.00585 0.00540 0.76959 D15 -0.01112 0.00011 0.00000 0.02676 0.02622 0.01510 D16 -0.37146 0.00012 0.00000 0.04254 0.04226 -0.32920 D17 -3.00385 -0.00025 0.00000 -0.01000 -0.00987 -3.01372 D18 2.00829 0.00012 0.00000 -0.05107 -0.05092 1.95737 D19 -2.12549 -0.00015 0.00000 -0.06693 -0.06717 -2.19266 D20 -0.85705 -0.00028 0.00000 0.00619 0.00626 -0.85078 D21 -2.12810 0.00009 0.00000 -0.03488 -0.03479 -2.16288 D22 0.02132 -0.00018 0.00000 -0.05074 -0.05104 -0.02972 D23 -2.56129 -0.00039 0.00000 0.05548 0.05536 -2.50594 D24 2.45084 -0.00002 0.00000 0.01441 0.01430 2.46515 D25 -1.68293 -0.00029 0.00000 -0.00145 -0.00195 -1.68488 D26 2.69337 -0.00026 0.00000 0.05794 0.05824 2.75161 D27 1.42232 0.00011 0.00000 0.01686 0.01719 1.43951 D28 -2.71146 -0.00016 0.00000 0.00100 0.00094 -2.71052 D29 -2.00453 0.00009 0.00000 -0.05638 -0.05650 -2.06102 D30 0.60292 0.00030 0.00000 0.05802 0.05859 0.66151 D31 -3.12164 0.00018 0.00000 0.04938 0.05003 -3.07161 D32 -1.20753 0.00032 0.00000 0.07954 0.07980 -1.12773 D33 -2.87692 0.00009 0.00000 0.01569 0.01578 -2.86113 D34 -0.31829 -0.00003 0.00000 0.00705 0.00722 -0.31107 D35 1.59582 0.00011 0.00000 0.03721 0.03700 1.63282 D36 1.36152 0.00046 0.00000 0.06835 0.06861 1.43013 D37 -2.36304 0.00034 0.00000 0.05971 0.06005 -2.30299 D38 -0.44893 0.00048 0.00000 0.08987 0.08982 -0.35911 D39 1.70928 0.00037 0.00000 0.08202 0.08207 1.79135 D40 -2.01528 0.00025 0.00000 0.07337 0.07351 -1.94177 D41 -0.10117 0.00039 0.00000 0.10354 0.10329 0.00211 D42 2.45058 0.00017 0.00000 0.03102 0.03080 2.48138 D43 1.42188 0.00019 0.00000 0.03616 0.03629 1.45818 D44 2.01032 -0.00002 0.00000 -0.02987 -0.02985 1.98048 D45 -2.13068 0.00031 0.00000 -0.01526 -0.01523 -2.14591 D46 -1.68291 0.00009 0.00000 0.01570 0.01540 -1.66751 D47 -2.71160 0.00011 0.00000 0.02083 0.02089 -2.69071 D48 -2.12316 -0.00009 0.00000 -0.04520 -0.04524 -2.16841 D49 0.01903 0.00024 0.00000 -0.03058 -0.03063 -0.01160 D50 -2.09990 0.00028 0.00000 0.06162 0.06111 -2.03879 D51 -3.12859 0.00030 0.00000 0.06676 0.06661 -3.06199 D52 -2.54016 0.00009 0.00000 0.00073 0.00047 -2.53969 D53 -0.39797 0.00042 0.00000 0.01534 0.01508 -0.38288 D54 -2.55962 0.00003 0.00000 0.06741 0.06709 -2.49253 D55 2.69487 0.00005 0.00000 0.07255 0.07258 2.76745 D56 -2.99988 -0.00015 0.00000 0.00652 0.00644 -2.99343 D57 -0.85769 0.00018 0.00000 0.02113 0.02106 -0.83663 D58 -0.92654 -0.00040 0.00000 0.05611 0.05578 -0.87076 D59 1.66584 0.00029 0.00000 0.02665 0.02722 1.69306 D60 2.69245 -0.00012 0.00000 0.02408 0.02394 2.71638 D61 0.02143 -0.00018 0.00000 -0.05139 -0.05082 -0.02938 D62 2.18221 -0.00008 0.00000 -0.07889 -0.07829 2.10391 D63 -2.46715 0.00017 0.00000 0.00968 0.00989 -2.45726 D64 -1.44054 -0.00023 0.00000 0.00711 0.00661 -1.43393 D65 2.17163 -0.00030 0.00000 -0.06836 -0.06815 2.10349 D66 -1.95078 -0.00020 0.00000 -0.09586 -0.09562 -2.04640 D67 2.03975 0.00056 0.00000 0.07232 0.07223 2.11198 D68 3.06636 0.00015 0.00000 0.06975 0.06895 3.13531 D69 0.39535 0.00008 0.00000 -0.00573 -0.00580 0.38954 D70 2.55612 0.00019 0.00000 -0.03322 -0.03328 2.52284 D71 2.49529 0.00065 0.00000 0.07707 0.07709 2.57238 D72 -2.76129 0.00025 0.00000 0.07450 0.07381 -2.68748 D73 0.85089 0.00018 0.00000 -0.00098 -0.00095 0.84994 D74 3.01166 0.00028 0.00000 -0.02847 -0.02842 2.98324 D75 -1.38338 -0.00037 0.00000 -0.01378 -0.01406 -1.39744 D76 2.31193 -0.00022 0.00000 -0.00581 -0.00653 2.30540 D77 0.53612 -0.00040 0.00000 0.04528 0.04475 0.58087 D78 0.85997 -0.00058 0.00000 -0.01802 -0.02024 0.83973 D79 -2.05459 0.00025 0.00000 0.06417 0.06452 -1.99007 D80 1.18276 -0.00009 0.00000 0.01106 0.01098 1.19374 D81 1.64151 -0.00018 0.00000 0.01414 0.01413 1.65564 D82 1.14180 0.00017 0.00000 -0.03763 -0.03731 1.10449 D83 -3.07247 0.00005 0.00000 -0.03943 -0.03962 -3.11209 D84 0.01265 -0.00033 0.00000 0.08671 0.08737 0.10002 D85 -1.65123 0.00000 0.00000 0.08163 0.08237 -1.56886 D86 1.15184 -0.00004 0.00000 0.04296 0.04317 1.19502 D87 -0.37142 -0.00018 0.00000 0.03078 0.03070 -0.34072 D88 -2.03530 0.00016 0.00000 0.02570 0.02570 -2.00960 D89 0.76777 0.00012 0.00000 -0.01297 -0.01350 0.75428 D90 -1.76691 -0.00028 0.00000 0.00707 0.00725 -1.75966 D91 2.85239 0.00006 0.00000 0.00199 0.00225 2.85464 D92 -0.62772 0.00002 0.00000 -0.03668 -0.03695 -0.66467 D93 1.95770 -0.00028 0.00000 0.05480 0.05428 2.01198 D94 0.29382 0.00005 0.00000 0.04972 0.04928 0.34310 D95 3.09689 0.00001 0.00000 0.01105 0.01008 3.10697 D96 -0.01104 0.00010 0.00000 0.02630 0.02641 0.01537 D97 -0.45156 -0.00012 0.00000 0.04867 0.04917 -0.40239 D98 -0.44870 -0.00003 0.00000 0.08768 0.08884 -0.35986 D99 1.36871 0.00020 0.00000 0.06412 0.06466 1.43337 D100 -2.35388 -0.00015 0.00000 0.04358 0.04453 -2.30935 D101 0.33720 0.00011 0.00000 0.04294 0.04226 0.37946 D102 -0.10332 -0.00011 0.00000 0.06530 0.06502 -0.03829 D103 -0.10046 -0.00001 0.00000 0.10432 0.10469 0.00423 D104 1.71695 0.00022 0.00000 0.08076 0.08051 1.79746 D105 -2.00564 -0.00014 0.00000 0.06021 0.06038 -1.94525 D106 -0.77280 0.00002 0.00000 0.02898 0.02903 -0.74377 D107 -1.21332 -0.00019 0.00000 0.05134 0.05179 -1.16153 D108 -1.21046 -0.00010 0.00000 0.09036 0.09146 -1.11900 D109 0.60695 0.00013 0.00000 0.06680 0.06728 0.67423 D110 -3.11564 -0.00022 0.00000 0.04625 0.04715 -3.06849 D111 2.03020 0.00004 0.00000 -0.00852 -0.00897 2.02123 D112 1.58968 -0.00017 0.00000 0.01384 0.01379 1.60348 D113 1.59254 -0.00008 0.00000 0.05286 0.05346 1.64600 D114 -2.87323 0.00015 0.00000 0.02929 0.02928 -2.84395 D115 -0.31264 -0.00020 0.00000 0.00875 0.00915 -0.30348 Item Value Threshold Converged? Maximum Force 0.003809 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.146809 0.001800 NO RMS Displacement 0.027532 0.001200 NO Predicted change in Energy=-6.186534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189562 0.550052 0.044682 2 1 0 0.295437 -0.343052 -0.309109 3 1 0 -1.256495 0.541925 -0.096623 4 6 0 0.493146 1.758200 -0.070619 5 1 0 -0.066500 2.670558 0.042493 6 6 0 1.873147 1.806416 0.129662 7 1 0 2.478990 0.992714 -0.224793 8 1 0 2.371742 2.759732 0.100231 9 6 0 -0.070884 0.201821 2.013644 10 1 0 -0.655228 1.036830 2.358655 11 1 0 -0.588358 -0.740311 2.080403 12 6 0 1.306689 0.217439 2.231385 13 1 0 1.843569 -0.709755 2.136875 14 6 0 2.023281 1.385170 2.118752 15 1 0 1.585561 2.300261 2.476678 16 1 0 3.093726 1.340680 2.227584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076116 0.000000 3 H 1.076281 1.799119 0.000000 4 C 1.392482 2.123964 2.131020 0.000000 5 H 2.124075 3.055563 2.442646 1.076287 0.000000 6 C 2.416700 2.702202 3.383016 1.395291 2.125222 7 H 2.718407 2.561109 3.764769 2.133849 3.060411 8 H 3.383201 3.755778 4.256938 2.135738 2.440555 9 C 2.003038 2.413765 2.444294 2.661691 3.159132 10 H 2.410035 3.150365 2.575818 2.782177 2.894870 11 H 2.442996 2.578502 2.613422 3.469741 4.007422 12 C 2.670405 2.791216 3.477761 2.887043 3.562960 13 H 3.177736 2.917880 4.020649 3.575958 4.411498 14 C 3.145769 3.444808 4.046712 2.697000 3.214071 15 H 3.482657 4.051189 4.217927 2.824167 2.965077 16 H 4.021210 4.135237 4.996436 3.495579 4.065738 6 7 8 9 10 6 C 0.000000 7 H 1.074613 0.000000 8 H 1.076232 1.799860 0.000000 9 C 3.146962 3.483958 4.021253 0.000000 10 H 3.457362 4.061954 4.151074 1.075979 0.000000 11 H 4.043540 4.210217 4.993352 1.076963 1.800035 12 C 2.694988 2.829867 3.484165 1.394762 2.129957 13 H 3.218835 2.979872 4.057613 2.123979 3.056752 14 C 2.038742 2.419482 2.466834 2.407673 2.711698 15 H 2.415590 3.131427 2.544935 2.713238 2.575136 16 H 2.471438 2.552084 2.657179 3.370092 3.763530 11 12 13 14 15 11 H 0.000000 12 C 2.128681 0.000000 13 H 2.432775 1.075575 0.000000 14 C 3.367462 1.374695 2.102698 0.000000 15 H 3.758728 2.115676 3.040104 1.075686 0.000000 16 H 4.232012 2.110731 2.403207 1.076882 1.804828 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 -1.007028 -1.171507 -0.272156 2 1 0 -0.880937 -1.222577 -1.339638 3 1 0 -1.366724 -2.089067 0.160374 4 6 0 -1.415936 0.037790 0.284085 5 1 0 -1.782224 0.033189 1.296116 6 6 0 -0.949178 1.244270 -0.238773 7 1 0 -0.826960 1.337691 -1.302319 8 1 0 -1.225344 2.164664 0.245874 9 6 0 0.921301 -1.235628 0.265985 10 1 0 0.787297 -1.299691 1.331663 11 1 0 1.222644 -2.166081 -0.184901 12 6 0 1.415529 -0.047993 -0.273110 13 1 0 1.799118 -0.070409 -1.277709 14 6 0 1.031762 1.169340 0.237390 15 1 0 0.911535 1.272268 1.301369 16 1 0 1.382892 2.062374 -0.251357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908993 4.0181562 2.4665507 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 231.5694324768 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) = -231.618859614 A.U. after 12 cycles Convg = 0.7334D-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 -0.001241912 -0.001934409 0.003033591 2 1 -0.000340327 -0.000073439 0.002195410 3 1 -0.000103995 0.000216314 0.000262861 4 6 0.011332518 0.003224031 0.003893497 5 1 0.000134886 -0.000234232 -0.000524254 6 6 -0.009744377 0.001752625 -0.006036486 7 1 -0.000420505 -0.001058346 0.002441467 8 1 -0.000429428 0.000013416 0.000076841 9 6 -0.001647962 -0.002136569 -0.002549398 10 1 0.000289283 0.000013929 -0.002049385 11 1 -0.000196775 0.000435898 0.000230415 12 6 -0.002858979 -0.007912951 -0.003818673 13 1 -0.000745226 -0.001096791 -0.000049406 14 6 0.005855327 0.006858959 0.006463842 15 1 0.000423569 0.000394509 -0.003211708 16 1 -0.000306100 0.001537057 -0.000358614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332518 RMS 0.003408378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006775118 RMS 0.000874380 Search for a saddle point. Step number 24 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 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01726 0.00213 0.00635 0.01663 0.02378 Eigenvalues --- 0.02691 0.03078 0.03193 0.03558 0.03838 Eigenvalues --- 0.04067 0.04410 0.04663 0.04740 0.04919 Eigenvalues --- 0.05187 0.05720 0.05827 0.05936 0.06266 Eigenvalues --- 0.07159 0.07690 0.07933 0.09489 0.10275 Eigenvalues --- 0.10763 0.11048 0.13589 0.21109 0.23564 Eigenvalues --- 0.24350 0.25614 0.27544 0.27932 0.28296 Eigenvalues --- 0.29348 0.30285 0.30946 0.35446 0.37213 Eigenvalues --- 0.37246 0.37339 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 R19 1 0.33902 0.27445 0.27290 0.18347 -0.17866 D3 D2 D4 D90 R5 1 0.17637 0.17541 0.16720 0.15823 0.13823 RFO step: Lambda0=2.788966286D-04 Lambda=-1.12803176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250048 RMS(Int)= 0.00023079 Iteration 2 RMS(Cart)= 0.00012283 RMS(Int)= 0.00013848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 0.00014 0.00000 -0.00321 -0.00296 2.03061 R2 2.03388 0.00027 0.00000 -0.00063 -0.00062 2.03325 R3 2.63141 0.00219 0.00000 -0.00434 -0.00430 2.62711 R4 3.78519 -0.00091 0.00000 0.01925 0.01931 3.80451 R5 4.55431 -0.00107 0.00000 -0.03503 -0.03509 4.51921 R6 4.61659 -0.00049 0.00000 0.02034 0.02042 4.63702 R7 5.04633 -0.00077 0.00000 0.00296 0.00281 5.04914 R8 4.56135 -0.00115 0.00000 -0.03829 -0.03836 4.52299 R9 5.27463 -0.00115 0.00000 -0.03624 -0.03626 5.23837 R10 4.61905 -0.00077 0.00000 0.01503 0.01514 4.63419 R11 2.03389 -0.00032 0.00000 -0.00092 -0.00092 2.03297 R12 2.63672 -0.00632 0.00000 -0.01054 -0.01032 2.62640 R13 5.02987 0.00146 0.00000 0.01622 0.01612 5.04599 R14 5.25755 0.00050 0.00000 -0.02491 -0.02492 5.23263 R15 5.09659 -0.00082 0.00000 -0.03728 -0.03751 5.05908 R16 5.33690 -0.00076 0.00000 -0.08631 -0.08638 5.25052 R17 2.03072 0.00080 0.00000 -0.00095 -0.00075 2.02997 R18 2.03378 0.00014 0.00000 -0.00062 -0.00047 2.03331 R19 3.85266 0.00108 0.00000 -0.03386 -0.03395 3.81871 R20 4.56480 -0.00045 0.00000 -0.04650 -0.04647 4.51833 R21 4.67034 0.00127 0.00000 -0.02609 -0.02600 4.64434 R22 5.34767 0.00026 0.00000 -0.08229 -0.08272 5.26496 R23 4.57216 0.00003 0.00000 -0.04730 -0.04703 4.52512 R24 4.66164 -0.00036 0.00000 -0.02149 -0.02154 4.64010 R25 2.03331 0.00009 0.00000 -0.00282 -0.00262 2.03069 R26 2.03517 -0.00002 0.00000 -0.00162 -0.00160 2.03356 R27 2.63572 0.00075 0.00000 -0.00767 -0.00755 2.62816 R28 2.03254 0.00058 0.00000 0.00025 0.00025 2.03279 R29 2.59780 0.00678 0.00000 0.02410 0.02422 2.62202 R30 2.03275 -0.00069 0.00000 -0.00262 -0.00251 2.03025 R31 2.03501 -0.00139 0.00000 -0.00167 -0.00150 2.03351 A1 1.97942 -0.00023 0.00000 0.00622 0.00604 1.98546 A2 2.06222 0.00018 0.00000 0.00802 0.00781 2.07002 A3 2.17776 -0.00009 0.00000 -0.02744 -0.02748 2.15027 A4 1.47984 -0.00039 0.00000 -0.03093 -0.03085 1.44899 A5 2.07339 -0.00002 0.00000 0.00446 0.00434 2.07774 A6 1.50679 0.00003 0.00000 -0.00655 -0.00651 1.50028 A7 1.51436 -0.00005 0.00000 0.00174 0.00179 1.51615 A8 2.29429 0.00023 0.00000 -0.00280 -0.00279 2.29151 A9 2.22345 0.00042 0.00000 -0.00144 -0.00155 2.22191 A10 1.47180 0.00020 0.00000 -0.00632 -0.00629 1.46550 A11 0.75986 0.00028 0.00000 0.00142 0.00133 0.76119 A12 0.85951 0.00029 0.00000 0.00093 0.00091 0.86042 A13 0.85440 0.00023 0.00000 -0.00074 -0.00074 0.85365 A14 2.06217 -0.00025 0.00000 0.00208 0.00198 2.06415 A15 2.09787 0.00081 0.00000 0.00169 0.00160 2.09947 A16 1.66186 0.00072 0.00000 0.01307 0.01298 1.67484 A17 1.85614 0.00066 0.00000 0.00846 0.00824 1.86438 A18 2.05998 -0.00040 0.00000 0.00393 0.00385 2.06382 A19 1.87883 0.00013 0.00000 0.02357 0.02358 1.90242 A20 1.48409 0.00018 0.00000 0.02275 0.02281 1.50690 A21 1.90386 -0.00033 0.00000 0.00591 0.00580 1.90966 A22 1.51440 -0.00025 0.00000 0.00078 0.00085 1.51525 A23 1.68846 0.00116 0.00000 -0.00608 -0.00622 1.68224 A24 1.86697 0.00088 0.00000 0.00029 0.00011 1.86709 A25 0.93188 0.00119 0.00000 0.00337 0.00339 0.93527 A26 1.03318 0.00132 0.00000 0.00414 0.00418 1.03736 A27 1.03504 0.00072 0.00000 0.00266 0.00267 1.03771 A28 0.95436 0.00102 0.00000 0.00100 0.00107 0.95544 A29 2.07612 -0.00033 0.00000 -0.00218 -0.00214 2.07397 A30 2.07703 0.00050 0.00000 0.00147 0.00152 2.07855 A31 2.21905 0.00078 0.00000 0.00333 0.00274 2.22179 A32 1.98288 -0.00003 0.00000 0.00316 0.00308 1.98596 A33 2.14409 -0.00088 0.00000 -0.00063 -0.00092 2.14317 A34 1.42919 -0.00031 0.00000 0.00623 0.00662 1.43581 A35 1.47126 -0.00058 0.00000 0.01715 0.01735 1.48861 A36 1.53212 -0.00086 0.00000 -0.01269 -0.01251 1.51961 A37 0.75620 -0.00058 0.00000 0.00473 0.00480 0.76100 A38 1.25309 0.00118 0.00000 0.02376 0.02380 1.27689 A39 0.75864 0.00019 0.00000 0.00271 0.00263 0.76127 A40 0.85833 0.00044 0.00000 0.00157 0.00151 0.85984 A41 2.17264 0.00000 0.00000 -0.02511 -0.02518 2.14746 A42 1.50585 -0.00005 0.00000 -0.00343 -0.00337 1.50248 A43 0.85711 0.00039 0.00000 -0.00281 -0.00282 0.85429 A44 1.47608 -0.00008 0.00000 -0.02980 -0.02976 1.44632 A45 1.51294 0.00014 0.00000 0.00447 0.00451 1.51745 A46 2.22976 -0.00010 0.00000 -0.00600 -0.00622 2.22353 A47 2.29413 0.00048 0.00000 -0.00075 -0.00073 2.29340 A48 1.47706 -0.00038 0.00000 -0.01058 -0.01059 1.46648 A49 1.98020 0.00051 0.00000 0.00466 0.00450 1.98470 A50 2.06876 -0.00021 0.00000 0.00324 0.00294 2.07170 A51 2.06541 -0.00015 0.00000 0.01111 0.01103 2.07644 A52 1.03242 -0.00076 0.00000 0.00312 0.00322 1.03564 A53 1.89136 -0.00016 0.00000 0.01656 0.01653 1.90789 A54 1.69026 -0.00042 0.00000 -0.01004 -0.01017 1.68008 A55 0.94606 -0.00031 0.00000 0.00588 0.00603 0.95209 A56 1.49850 -0.00028 0.00000 0.01437 0.01444 1.51293 A57 1.85965 -0.00005 0.00000 0.00304 0.00281 1.86246 A58 1.85118 -0.00085 0.00000 0.01065 0.01068 1.86186 A59 1.52390 0.00084 0.00000 -0.00283 -0.00279 1.52111 A60 2.05967 -0.00021 0.00000 0.00419 0.00411 2.06378 A61 2.10781 -0.00069 0.00000 -0.00701 -0.00704 2.10077 A62 2.05428 0.00084 0.00000 0.00924 0.00916 2.06344 A63 0.85395 -0.00114 0.00000 0.00480 0.00495 0.85891 A64 0.84841 -0.00101 0.00000 0.00390 0.00404 0.85245 A65 1.45882 -0.00047 0.00000 0.00392 0.00389 1.46271 A66 2.28063 -0.00078 0.00000 0.00765 0.00724 2.28787 A67 1.78960 -0.00146 0.00000 -0.00781 -0.00798 1.78162 A68 0.75422 0.00020 0.00000 0.00628 0.00634 0.76056 A69 2.13759 -0.00037 0.00000 0.00089 0.00048 2.13807 A70 1.47461 0.00063 0.00000 0.01647 0.01683 1.49144 A71 2.23192 -0.00130 0.00000 -0.00481 -0.00525 2.22667 A72 1.42602 -0.00049 0.00000 0.00555 0.00575 1.43176 A73 1.53609 0.00023 0.00000 -0.01473 -0.01447 1.52162 A74 2.07516 0.00066 0.00000 -0.00202 -0.00201 2.07315 A75 2.06551 0.00054 0.00000 0.01152 0.01147 2.07699 A76 1.98888 -0.00037 0.00000 -0.00214 -0.00215 1.98672 D1 2.87445 -0.00007 0.00000 0.00104 0.00112 2.87558 D2 -0.64866 0.00029 0.00000 0.02417 0.02415 -0.62450 D3 -1.40314 -0.00009 0.00000 0.01704 0.01706 -1.38608 D4 -1.74744 -0.00008 0.00000 0.00745 0.00749 -1.73995 D5 0.36210 0.00012 0.00000 -0.03233 -0.03238 0.32972 D6 3.12217 0.00049 0.00000 -0.00920 -0.00936 3.11282 D7 2.36769 0.00010 0.00000 -0.01633 -0.01645 2.35124 D8 2.02339 0.00011 0.00000 -0.02592 -0.02602 1.99737 D9 -1.55472 -0.00015 0.00000 -0.03825 -0.03818 -1.59290 D10 1.20536 0.00022 0.00000 -0.01511 -0.01515 1.19021 D11 0.45087 -0.00016 0.00000 -0.02224 -0.02225 0.42863 D12 0.10657 -0.00015 0.00000 -0.03183 -0.03181 0.07476 D13 -1.99049 -0.00028 0.00000 -0.02647 -0.02650 -2.01699 D14 0.76959 0.00009 0.00000 -0.00334 -0.00347 0.76611 D15 0.01510 -0.00030 0.00000 -0.01047 -0.01057 0.00454 D16 -0.32920 -0.00029 0.00000 -0.02006 -0.02013 -0.34933 D17 -3.01372 0.00051 0.00000 -0.00257 -0.00243 -3.01615 D18 1.95737 -0.00029 0.00000 0.01113 0.01119 1.96856 D19 -2.19266 0.00039 0.00000 0.02250 0.02238 -2.17028 D20 -0.85078 0.00079 0.00000 -0.00390 -0.00385 -0.85463 D21 -2.16288 -0.00001 0.00000 0.00980 0.00978 -2.15311 D22 -0.02972 0.00067 0.00000 0.02117 0.02097 -0.00876 D23 -2.50594 0.00082 0.00000 -0.01369 -0.01363 -2.51957 D24 2.46515 0.00002 0.00000 0.00001 -0.00001 2.46514 D25 -1.68488 0.00070 0.00000 0.01138 0.01118 -1.67369 D26 2.75161 0.00067 0.00000 -0.01559 -0.01541 2.73619 D27 1.43951 -0.00013 0.00000 -0.00188 -0.00179 1.43772 D28 -2.71052 0.00056 0.00000 0.00949 0.00940 -2.70112 D29 -2.06102 0.00030 0.00000 0.01796 0.01787 -2.04316 D30 0.66151 -0.00069 0.00000 -0.03118 -0.03106 0.63045 D31 -3.07161 -0.00043 0.00000 -0.02568 -0.02555 -3.09716 D32 -1.12773 -0.00053 0.00000 -0.04073 -0.04078 -1.16851 D33 -2.86113 -0.00029 0.00000 -0.00847 -0.00843 -2.86957 D34 -0.31107 -0.00003 0.00000 -0.00297 -0.00292 -0.31399 D35 1.63282 -0.00013 0.00000 -0.01802 -0.01816 1.61466 D36 1.43013 -0.00104 0.00000 -0.03413 -0.03404 1.39609 D37 -2.30299 -0.00078 0.00000 -0.02863 -0.02853 -2.33152 D38 -0.35911 -0.00088 0.00000 -0.04368 -0.04377 -0.40287 D39 1.79135 -0.00086 0.00000 -0.03686 -0.03687 1.75448 D40 -1.94177 -0.00060 0.00000 -0.03136 -0.03136 -1.97313 D41 0.00211 -0.00070 0.00000 -0.04640 -0.04659 -0.04448 D42 2.48138 -0.00052 0.00000 -0.01090 -0.01098 2.47039 D43 1.45818 -0.00038 0.00000 -0.01532 -0.01530 1.44287 D44 1.98048 -0.00021 0.00000 -0.00627 -0.00627 1.97420 D45 -2.14591 -0.00057 0.00000 -0.00145 -0.00155 -2.14746 D46 -1.66751 -0.00040 0.00000 -0.00128 -0.00141 -1.66891 D47 -2.69071 -0.00026 0.00000 -0.00569 -0.00573 -2.69644 D48 -2.16841 -0.00008 0.00000 0.00335 0.00330 -2.16510 D49 -0.01160 -0.00045 0.00000 0.00817 0.00802 -0.00358 D50 -2.03879 -0.00081 0.00000 -0.01924 -0.01930 -2.05809 D51 -3.06199 -0.00067 0.00000 -0.02366 -0.02362 -3.08561 D52 -2.53969 -0.00049 0.00000 -0.01462 -0.01459 -2.55428 D53 -0.38288 -0.00086 0.00000 -0.00980 -0.00987 -0.39275 D54 -2.49253 -0.00028 0.00000 -0.02444 -0.02445 -2.51698 D55 2.76745 -0.00015 0.00000 -0.02886 -0.02877 2.73868 D56 -2.99343 0.00003 0.00000 -0.01982 -0.01974 -3.01317 D57 -0.83663 -0.00033 0.00000 -0.01499 -0.01502 -0.85165 D58 -0.87076 0.00047 0.00000 -0.01934 -0.01937 -0.89013 D59 1.69306 -0.00063 0.00000 -0.01656 -0.01652 1.67654 D60 2.71638 0.00072 0.00000 -0.01194 -0.01197 2.70441 D61 -0.02938 0.00066 0.00000 0.02066 0.02064 -0.00874 D62 2.10391 0.00064 0.00000 0.04340 0.04343 2.14734 D63 -2.45726 -0.00068 0.00000 -0.00623 -0.00617 -2.46343 D64 -1.43393 0.00067 0.00000 -0.00162 -0.00162 -1.43555 D65 2.10349 0.00061 0.00000 0.03099 0.03099 2.13448 D66 -2.04640 0.00059 0.00000 0.05372 0.05378 -1.99262 D67 2.11198 -0.00136 0.00000 -0.03283 -0.03282 2.07917 D68 3.13531 -0.00001 0.00000 -0.02821 -0.02827 3.10704 D69 0.38954 -0.00007 0.00000 0.00439 0.00435 0.39389 D70 2.52284 -0.00009 0.00000 0.02713 0.02713 2.54997 D71 2.57238 -0.00155 0.00000 -0.03272 -0.03275 2.53963 D72 -2.68748 -0.00020 0.00000 -0.02810 -0.02821 -2.71569 D73 0.84994 -0.00026 0.00000 0.00450 0.00441 0.85435 D74 2.98324 -0.00029 0.00000 0.02724 0.02719 3.01043 D75 -1.39744 0.00037 0.00000 0.00959 0.00953 -1.38791 D76 2.30540 -0.00006 0.00000 0.00480 0.00469 2.31009 D77 0.58087 0.00120 0.00000 -0.01957 -0.01981 0.56107 D78 0.83973 0.00102 0.00000 0.01662 0.01612 0.85585 D79 -1.99007 -0.00033 0.00000 -0.03408 -0.03381 -2.02388 D80 1.19374 -0.00015 0.00000 -0.00523 -0.00527 1.18847 D81 1.65564 0.00027 0.00000 -0.00405 -0.00415 1.65149 D82 1.10449 -0.00063 0.00000 0.01103 0.01095 1.11544 D83 -3.11209 -0.00068 0.00000 0.01565 0.01552 -3.09657 D84 0.10002 0.00057 0.00000 -0.02767 -0.02747 0.07255 D85 -1.56886 0.00012 0.00000 -0.03176 -0.03164 -1.60050 D86 1.19502 0.00015 0.00000 -0.01076 -0.01078 1.18423 D87 -0.34072 0.00027 0.00000 -0.01122 -0.01117 -0.35189 D88 -2.00960 -0.00018 0.00000 -0.01530 -0.01534 -2.02494 D89 0.75428 -0.00015 0.00000 0.00569 0.00552 0.75980 D90 -1.75966 0.00097 0.00000 0.01853 0.01865 -1.74101 D91 2.85464 0.00052 0.00000 0.01444 0.01448 2.86912 D92 -0.66467 0.00055 0.00000 0.03544 0.03534 -0.62933 D93 2.01198 0.00054 0.00000 -0.01470 -0.01473 1.99725 D94 0.34310 0.00009 0.00000 -0.01878 -0.01890 0.32420 D95 3.10697 0.00011 0.00000 0.00221 0.00196 3.10893 D96 0.01537 -0.00033 0.00000 -0.01087 -0.01082 0.00455 D97 -0.40239 0.00080 0.00000 -0.02268 -0.02254 -0.42492 D98 -0.35986 0.00048 0.00000 -0.04149 -0.04131 -0.40117 D99 1.43337 -0.00061 0.00000 -0.03878 -0.03863 1.39474 D100 -2.30935 0.00071 0.00000 -0.02652 -0.02625 -2.33560 D101 0.37946 -0.00041 0.00000 -0.01574 -0.01593 0.36353 D102 -0.03829 0.00073 0.00000 -0.02755 -0.02765 -0.06595 D103 0.00423 0.00040 0.00000 -0.04636 -0.04643 -0.04220 D104 1.79746 -0.00068 0.00000 -0.04365 -0.04374 1.75372 D105 -1.94525 0.00064 0.00000 -0.03139 -0.03137 -1.97662 D106 -0.74377 -0.00028 0.00000 -0.01395 -0.01395 -0.75772 D107 -1.16153 0.00085 0.00000 -0.02576 -0.02567 -1.18719 D108 -1.11900 0.00052 0.00000 -0.04456 -0.04444 -1.16344 D109 0.67423 -0.00056 0.00000 -0.04185 -0.04176 0.63247 D110 -3.06849 0.00076 0.00000 -0.02959 -0.02938 -3.09787 D111 2.02123 -0.00048 0.00000 0.00594 0.00585 2.02708 D112 1.60348 0.00066 0.00000 -0.00587 -0.00587 1.59761 D113 1.64600 0.00033 0.00000 -0.02467 -0.02464 1.62136 D114 -2.84395 -0.00075 0.00000 -0.02196 -0.02196 -2.86591 D115 -0.30348 0.00057 0.00000 -0.00970 -0.00958 -0.31306 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.078233 0.001800 NO RMS Displacement 0.012496 0.001200 NO Predicted change in Energy=-4.698945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195704 0.565229 0.044369 2 1 0 0.280243 -0.336562 -0.294610 3 1 0 -1.263663 0.567305 -0.086503 4 6 0 0.499469 1.764575 -0.060407 5 1 0 -0.051409 2.683187 0.039771 6 6 0 1.874715 1.797323 0.137726 7 1 0 2.466593 0.966789 -0.199669 8 1 0 2.387394 2.742247 0.092822 9 6 0 -0.062204 0.183125 2.016522 10 1 0 -0.646885 1.021538 2.348132 11 1 0 -0.582130 -0.757247 2.074857 12 6 0 1.313434 0.206038 2.219796 13 1 0 1.857205 -0.717466 2.127063 14 6 0 2.018495 1.396285 2.113081 15 1 0 1.555097 2.304233 2.452408 16 1 0 3.087612 1.382079 2.234544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074551 0.000000 3 H 1.075950 1.801092 0.000000 4 C 1.390206 2.125485 2.131378 0.000000 5 H 2.122873 3.056254 2.441816 1.075802 0.000000 6 C 2.411100 2.698651 3.378260 1.389831 2.122335 7 H 2.703448 2.547128 3.753293 2.127307 3.056745 8 H 3.378484 3.750901 4.253558 2.131569 2.440095 9 C 2.013259 2.393465 2.452307 2.670223 3.187157 10 H 2.391466 3.112570 2.552291 2.768988 2.905891 11 H 2.453803 2.556372 2.624957 3.476894 4.032347 12 C 2.671891 2.772028 3.477206 2.879393 3.570935 13 H 3.193330 2.914858 4.036128 3.576171 4.423125 14 C 3.142117 3.438205 4.037071 2.677150 3.199880 15 H 3.447911 4.018104 4.172337 2.778457 2.923232 16 H 4.030419 4.151104 4.998471 3.480171 4.045166 6 7 8 9 10 6 C 0.000000 7 H 1.074216 0.000000 8 H 1.075983 1.801131 0.000000 9 C 3.144386 3.452599 4.031161 0.000000 10 H 3.441831 4.023435 4.153808 1.074594 0.000000 11 H 4.039107 4.176180 4.999300 1.076116 1.800818 12 C 2.679970 2.786096 3.479910 1.390764 2.127054 13 H 3.206544 2.936281 4.048314 2.123068 3.056710 14 C 2.020775 2.394592 2.455433 2.410475 2.701839 15 H 2.390997 3.106942 2.540123 2.702732 2.550472 16 H 2.457680 2.546276 2.631983 3.377331 3.753580 11 12 13 14 15 11 H 0.000000 12 C 2.131217 0.000000 13 H 2.440219 1.075707 0.000000 14 C 3.376746 1.387511 2.119941 0.000000 15 H 3.752725 2.124837 3.054142 1.074360 0.000000 16 H 4.250791 2.128614 2.435886 1.076089 1.801787 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 -0.965336 -1.210102 -0.262117 2 1 0 -0.813409 -1.269933 -1.324189 3 1 0 -1.286440 -2.135697 0.182670 4 6 0 -1.411748 -0.010225 0.279809 5 1 0 -1.798365 -0.017185 1.283716 6 6 0 -0.986089 1.200890 -0.252775 7 1 0 -0.839499 1.277042 -1.314214 8 1 0 -1.310787 2.117719 0.207371 9 6 0 0.978855 -1.199654 0.260591 10 1 0 0.825274 -1.265883 1.322090 11 1 0 1.312349 -2.119833 -0.186709 12 6 0 1.413165 0.007066 -0.277394 13 1 0 1.807068 0.005764 -1.278385 14 6 0 0.970579 1.210791 0.252087 15 1 0 0.818860 1.284565 1.313119 16 1 0 1.288391 2.130843 -0.206680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945620 4.0387075 2.4754063 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 231.8444364095 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) = -231.619310031 A.U. after 12 cycles Convg = 0.6901D-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 -0.000200392 -0.000387969 0.000531841 2 1 -0.000240223 -0.000076891 0.000201108 3 1 -0.000086788 0.000106526 0.000126360 4 6 0.001876315 0.000360363 0.000216650 5 1 -0.000025356 -0.000014699 -0.000111853 6 6 -0.001471888 0.000371599 -0.001248920 7 1 0.000017507 -0.000162648 0.000358170 8 1 -0.000129139 0.000063603 -0.000051148 9 6 -0.000213797 -0.000177219 -0.000422799 10 1 -0.000007379 -0.000132995 -0.000179827 11 1 0.000060471 -0.000031403 -0.000115290 12 6 -0.000170699 -0.000425150 -0.000423551 13 1 -0.000090230 -0.000154847 -0.000064716 14 6 0.000563072 0.000452063 0.001556191 15 1 0.000155568 0.000109566 -0.000313120 16 1 -0.000037045 0.000100101 -0.000059094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001876315 RMS 0.000504308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000929992 RMS 0.000114987 Search for a saddle point. Step number 25 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 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01384 0.00179 0.00878 0.01664 0.02381 Eigenvalues --- 0.02661 0.03071 0.03188 0.03553 0.03824 Eigenvalues --- 0.04072 0.04408 0.04651 0.04725 0.04899 Eigenvalues --- 0.05178 0.05721 0.05841 0.05911 0.06269 Eigenvalues --- 0.07135 0.07679 0.07886 0.09464 0.10207 Eigenvalues --- 0.10768 0.11035 0.13555 0.20940 0.23804 Eigenvalues --- 0.24385 0.25828 0.27621 0.28050 0.28351 Eigenvalues --- 0.29455 0.30171 0.30947 0.35529 0.37218 Eigenvalues --- 0.37248 0.37374 Eigenvectors required to have negative eigenvalues: R4 R6 R10 D92 D3 1 0.36015 0.29071 0.29014 0.18391 0.17744 D2 D4 D90 R5 R19 1 0.17622 0.17071 0.16052 0.15845 -0.15496 RFO step: Lambda0=2.148407933D-05 Lambda=-3.26142162D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421411 RMS(Int)= 0.00002708 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00001457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00000 0.00000 -0.00076 -0.00074 2.02987 R2 2.03325 0.00008 0.00000 -0.00005 -0.00005 2.03320 R3 2.62711 0.00040 0.00000 -0.00245 -0.00244 2.62467 R4 3.80451 -0.00016 0.00000 0.02086 0.02086 3.82537 R5 4.51921 -0.00015 0.00000 0.00488 0.00489 4.52411 R6 4.63702 -0.00013 0.00000 0.01653 0.01655 4.65356 R7 5.04914 -0.00009 0.00000 0.01251 0.01249 5.06163 R8 4.52299 -0.00018 0.00000 0.00191 0.00191 4.52490 R9 5.23837 -0.00005 0.00000 0.00541 0.00540 5.24377 R10 4.63419 -0.00010 0.00000 0.01780 0.01781 4.65200 R11 2.03297 -0.00001 0.00000 -0.00003 -0.00003 2.03294 R12 2.62640 -0.00093 0.00000 0.00013 0.00016 2.62656 R13 5.04599 0.00019 0.00000 0.01474 0.01472 5.06071 R14 5.23263 0.00014 0.00000 0.00986 0.00985 5.24248 R15 5.05908 -0.00007 0.00000 -0.00126 -0.00128 5.05780 R16 5.25052 -0.00002 0.00000 -0.00876 -0.00876 5.24176 R17 2.02997 0.00011 0.00000 -0.00016 -0.00016 2.02982 R18 2.03331 -0.00003 0.00000 -0.00012 -0.00010 2.03321 R19 3.81871 0.00030 0.00000 -0.00005 -0.00006 3.81865 R20 4.51833 0.00002 0.00000 0.00137 0.00137 4.51970 R21 4.64434 0.00026 0.00000 0.00105 0.00105 4.64540 R22 5.26496 -0.00003 0.00000 -0.01935 -0.01938 5.24558 R23 4.52512 0.00009 0.00000 -0.00339 -0.00338 4.52174 R24 4.64010 0.00009 0.00000 0.00451 0.00451 4.64460 R25 2.03069 -0.00003 0.00000 -0.00074 -0.00072 2.02997 R26 2.03356 0.00005 0.00000 -0.00026 -0.00026 2.03330 R27 2.62816 0.00010 0.00000 -0.00326 -0.00324 2.62492 R28 2.03279 0.00009 0.00000 0.00007 0.00007 2.03286 R29 2.62202 0.00057 0.00000 0.00305 0.00307 2.62509 R30 2.03025 -0.00010 0.00000 -0.00029 -0.00029 2.02996 R31 2.03351 -0.00022 0.00000 -0.00026 -0.00024 2.03327 A1 1.98546 -0.00007 0.00000 0.00189 0.00187 1.98733 A2 2.07002 0.00006 0.00000 0.00330 0.00328 2.07330 A3 2.15027 -0.00002 0.00000 -0.01046 -0.01047 2.13980 A4 1.44899 -0.00008 0.00000 -0.01134 -0.01132 1.43767 A5 2.07774 0.00001 0.00000 0.00098 0.00096 2.07870 A6 1.50028 -0.00002 0.00000 -0.00362 -0.00360 1.49668 A7 1.51615 -0.00001 0.00000 0.00329 0.00330 1.51945 A8 2.29151 0.00003 0.00000 -0.00275 -0.00275 2.28875 A9 2.22191 0.00005 0.00000 -0.00256 -0.00259 2.21932 A10 1.46550 -0.00001 0.00000 -0.00365 -0.00364 1.46186 A11 0.76119 0.00004 0.00000 -0.00165 -0.00166 0.75953 A12 0.86042 0.00003 0.00000 -0.00210 -0.00210 0.85832 A13 0.85365 0.00005 0.00000 -0.00283 -0.00282 0.85083 A14 2.06415 -0.00004 0.00000 0.00007 0.00004 2.06419 A15 2.09947 0.00010 0.00000 0.00187 0.00186 2.10132 A16 1.67484 0.00005 0.00000 0.00506 0.00505 1.67989 A17 1.86438 0.00005 0.00000 0.00281 0.00278 1.86717 A18 2.06382 -0.00004 0.00000 0.00062 0.00062 2.06445 A19 1.90242 0.00001 0.00000 0.00781 0.00782 1.91024 A20 1.50690 0.00003 0.00000 0.00873 0.00873 1.51563 A21 1.90966 -0.00004 0.00000 0.00113 0.00113 1.91078 A22 1.51525 -0.00002 0.00000 0.00080 0.00082 1.51607 A23 1.68224 0.00014 0.00000 -0.00330 -0.00332 1.67892 A24 1.86709 0.00012 0.00000 -0.00110 -0.00112 1.86597 A25 0.93527 0.00011 0.00000 -0.00108 -0.00108 0.93419 A26 1.03736 0.00014 0.00000 -0.00091 -0.00090 1.03646 A27 1.03771 0.00006 0.00000 -0.00102 -0.00102 1.03669 A28 0.95544 0.00013 0.00000 -0.00070 -0.00069 0.95474 A29 2.07397 0.00000 0.00000 -0.00106 -0.00105 2.07292 A30 2.07855 0.00004 0.00000 0.00007 0.00008 2.07863 A31 2.22179 0.00007 0.00000 -0.00068 -0.00072 2.22107 A32 1.98596 -0.00001 0.00000 0.00088 0.00086 1.98683 A33 2.14317 -0.00016 0.00000 -0.00131 -0.00134 2.14183 A34 1.43581 -0.00008 0.00000 0.00249 0.00250 1.43831 A35 1.48861 -0.00009 0.00000 0.00668 0.00669 1.49530 A36 1.51961 -0.00007 0.00000 -0.00111 -0.00110 1.51851 A37 0.76100 -0.00011 0.00000 -0.00038 -0.00038 0.76062 A38 1.27689 0.00014 0.00000 0.00646 0.00646 1.28335 A39 0.76127 0.00002 0.00000 -0.00149 -0.00150 0.75977 A40 0.85984 0.00009 0.00000 -0.00168 -0.00168 0.85816 A41 2.14746 0.00002 0.00000 -0.00827 -0.00829 2.13917 A42 1.50248 -0.00007 0.00000 -0.00462 -0.00461 1.49787 A43 0.85429 0.00009 0.00000 -0.00326 -0.00325 0.85104 A44 1.44632 -0.00002 0.00000 -0.00951 -0.00949 1.43683 A45 1.51745 -0.00001 0.00000 0.00272 0.00273 1.52018 A46 2.22353 0.00002 0.00000 -0.00358 -0.00362 2.21991 A47 2.29340 0.00005 0.00000 -0.00363 -0.00363 2.28977 A48 1.46648 -0.00007 0.00000 -0.00432 -0.00432 1.46215 A49 1.98470 0.00003 0.00000 0.00189 0.00188 1.98658 A50 2.07170 -0.00002 0.00000 0.00215 0.00213 2.07384 A51 2.07644 0.00000 0.00000 0.00204 0.00201 2.07845 A52 1.03564 -0.00008 0.00000 0.00005 0.00006 1.03570 A53 1.90789 -0.00006 0.00000 0.00522 0.00522 1.91311 A54 1.68008 0.00001 0.00000 -0.00182 -0.00184 1.67825 A55 0.95209 -0.00001 0.00000 0.00134 0.00135 0.95343 A56 1.51293 -0.00006 0.00000 0.00571 0.00573 1.51866 A57 1.86246 0.00008 0.00000 0.00209 0.00206 1.86452 A58 1.86186 -0.00011 0.00000 0.00433 0.00432 1.86617 A59 1.52111 0.00008 0.00000 -0.00226 -0.00225 1.51886 A60 2.06378 -0.00005 0.00000 0.00068 0.00066 2.06444 A61 2.10077 -0.00004 0.00000 0.00103 0.00101 2.10178 A62 2.06344 0.00009 0.00000 0.00087 0.00087 2.06431 A63 0.85891 -0.00017 0.00000 0.00010 0.00011 0.85902 A64 0.85245 -0.00019 0.00000 -0.00017 -0.00016 0.85229 A65 1.46271 -0.00005 0.00000 0.00047 0.00047 1.46318 A66 2.28787 -0.00015 0.00000 0.00129 0.00127 2.28915 A67 1.78162 -0.00019 0.00000 -0.00355 -0.00356 1.77807 A68 0.76056 0.00000 0.00000 0.00002 0.00002 0.76058 A69 2.13807 -0.00009 0.00000 0.00222 0.00219 2.14026 A70 1.49144 0.00006 0.00000 0.00467 0.00468 1.49613 A71 2.22667 -0.00020 0.00000 -0.00404 -0.00408 2.22258 A72 1.43176 -0.00011 0.00000 0.00511 0.00512 1.43688 A73 1.52162 0.00005 0.00000 -0.00275 -0.00273 1.51889 A74 2.07315 0.00015 0.00000 0.00025 0.00025 2.07340 A75 2.07699 0.00007 0.00000 0.00111 0.00111 2.07810 A76 1.98672 -0.00009 0.00000 -0.00023 -0.00024 1.98648 D1 2.87558 -0.00002 0.00000 -0.00205 -0.00204 2.87354 D2 -0.62450 0.00002 0.00000 0.00599 0.00599 -0.61851 D3 -1.38608 -0.00005 0.00000 0.00260 0.00261 -1.38347 D4 -1.73995 -0.00003 0.00000 0.00053 0.00053 -1.73942 D5 0.32972 0.00000 0.00000 -0.01375 -0.01375 0.31596 D6 3.11282 0.00004 0.00000 -0.00571 -0.00572 3.10710 D7 2.35124 -0.00003 0.00000 -0.00909 -0.00911 2.34214 D8 1.99737 -0.00001 0.00000 -0.01117 -0.01118 1.98619 D9 -1.59290 -0.00004 0.00000 -0.01754 -0.01752 -1.61042 D10 1.19021 -0.00001 0.00000 -0.00950 -0.00949 1.18072 D11 0.42863 -0.00007 0.00000 -0.01289 -0.01287 0.41576 D12 0.07476 -0.00005 0.00000 -0.01496 -0.01494 0.05981 D13 -2.01699 -0.00003 0.00000 -0.00835 -0.00835 -2.02534 D14 0.76611 0.00001 0.00000 -0.00031 -0.00032 0.76579 D15 0.00454 -0.00005 0.00000 -0.00370 -0.00370 0.00083 D16 -0.34933 -0.00004 0.00000 -0.00577 -0.00578 -0.35511 D17 -3.01615 0.00011 0.00000 0.00211 0.00211 -3.01404 D18 1.96856 0.00002 0.00000 0.00868 0.00869 1.97725 D19 -2.17028 0.00010 0.00000 0.01064 0.01063 -2.15964 D20 -0.85463 0.00012 0.00000 -0.00138 -0.00137 -0.85601 D21 -2.15311 0.00002 0.00000 0.00520 0.00521 -2.14790 D22 -0.00876 0.00011 0.00000 0.00715 0.00716 -0.00160 D23 -2.51957 0.00007 0.00000 -0.00899 -0.00900 -2.52857 D24 2.46514 -0.00002 0.00000 -0.00241 -0.00242 2.46272 D25 -1.67369 0.00006 0.00000 -0.00046 -0.00047 -1.67417 D26 2.73619 0.00005 0.00000 -0.00906 -0.00906 2.72713 D27 1.43772 -0.00004 0.00000 -0.00248 -0.00248 1.43524 D28 -2.70112 0.00005 0.00000 -0.00053 -0.00054 -2.70165 D29 -2.04316 0.00011 0.00000 0.00967 0.00968 -2.03348 D30 0.63045 -0.00008 0.00000 -0.00972 -0.00971 0.62074 D31 -3.09716 -0.00002 0.00000 -0.00964 -0.00963 -3.10679 D32 -1.16851 -0.00002 0.00000 -0.01188 -0.01187 -1.18038 D33 -2.86957 -0.00005 0.00000 -0.00180 -0.00179 -2.87136 D34 -0.31399 0.00001 0.00000 -0.00172 -0.00171 -0.31570 D35 1.61466 0.00001 0.00000 -0.00395 -0.00395 1.61071 D36 1.39609 -0.00014 0.00000 -0.00925 -0.00924 1.38684 D37 -2.33152 -0.00008 0.00000 -0.00917 -0.00916 -2.34069 D38 -0.40287 -0.00008 0.00000 -0.01140 -0.01140 -0.41428 D39 1.75448 -0.00014 0.00000 -0.01177 -0.01177 1.74271 D40 -1.97313 -0.00008 0.00000 -0.01169 -0.01169 -1.98482 D41 -0.04448 -0.00008 0.00000 -0.01393 -0.01393 -0.05841 D42 2.47039 -0.00012 0.00000 -0.00550 -0.00550 2.46489 D43 1.44287 -0.00006 0.00000 -0.00579 -0.00579 1.43708 D44 1.97420 0.00000 0.00000 0.00486 0.00487 1.97907 D45 -2.14746 -0.00004 0.00000 0.00177 0.00178 -2.14567 D46 -1.66891 -0.00009 0.00000 -0.00362 -0.00363 -1.67254 D47 -2.69644 -0.00004 0.00000 -0.00391 -0.00391 -2.70035 D48 -2.16510 0.00003 0.00000 0.00674 0.00675 -2.15836 D49 -0.00358 -0.00002 0.00000 0.00365 0.00366 0.00008 D50 -2.05809 -0.00015 0.00000 -0.00967 -0.00969 -2.06778 D51 -3.08561 -0.00010 0.00000 -0.00996 -0.00997 -3.09558 D52 -2.55428 -0.00003 0.00000 0.00069 0.00069 -2.55359 D53 -0.39275 -0.00007 0.00000 -0.00240 -0.00240 -0.39516 D54 -2.51698 -0.00008 0.00000 -0.01051 -0.01052 -2.52751 D55 2.73868 -0.00002 0.00000 -0.01080 -0.01081 2.72787 D56 -3.01317 0.00004 0.00000 -0.00014 -0.00015 -3.01332 D57 -0.85165 0.00000 0.00000 -0.00324 -0.00324 -0.85489 D58 -0.89013 0.00001 0.00000 -0.01092 -0.01093 -0.90106 D59 1.67654 -0.00005 0.00000 -0.00398 -0.00396 1.67258 D60 2.70441 0.00012 0.00000 -0.00392 -0.00391 2.70050 D61 -0.00874 0.00011 0.00000 0.00711 0.00713 -0.00160 D62 2.14734 0.00009 0.00000 0.00970 0.00972 2.15706 D63 -2.46343 -0.00009 0.00000 -0.00104 -0.00104 -2.46446 D64 -1.43555 0.00008 0.00000 -0.00098 -0.00099 -1.43654 D65 2.13448 0.00007 0.00000 0.01005 0.01006 2.14454 D66 -1.99262 0.00005 0.00000 0.01263 0.01264 -1.97998 D67 2.07917 -0.00016 0.00000 -0.00989 -0.00990 2.06926 D68 3.10704 0.00002 0.00000 -0.00983 -0.00985 3.09719 D69 0.39389 0.00000 0.00000 0.00120 0.00119 0.39508 D70 2.54997 -0.00002 0.00000 0.00378 0.00378 2.55375 D71 2.53963 -0.00019 0.00000 -0.01087 -0.01087 2.52876 D72 -2.71569 -0.00002 0.00000 -0.01080 -0.01082 -2.72651 D73 0.85435 -0.00003 0.00000 0.00023 0.00022 0.85458 D74 3.01043 -0.00005 0.00000 0.00281 0.00281 3.01324 D75 -1.38791 0.00002 0.00000 0.00162 0.00161 -1.38629 D76 2.31009 -0.00005 0.00000 0.00177 0.00175 2.31184 D77 0.56107 0.00016 0.00000 -0.00693 -0.00693 0.55413 D78 0.85585 0.00006 0.00000 0.00202 0.00198 0.85783 D79 -2.02388 0.00002 0.00000 -0.00848 -0.00848 -2.03236 D80 1.18847 -0.00003 0.00000 -0.00147 -0.00147 1.18699 D81 1.65149 0.00001 0.00000 -0.00225 -0.00225 1.64924 D82 1.11544 -0.00008 0.00000 0.00587 0.00589 1.12133 D83 -3.09657 -0.00013 0.00000 0.00634 0.00633 -3.09024 D84 0.07255 0.00003 0.00000 -0.01381 -0.01379 0.05876 D85 -1.60050 0.00003 0.00000 -0.01384 -0.01381 -1.61432 D86 1.18423 0.00003 0.00000 -0.00564 -0.00562 1.17862 D87 -0.35189 0.00001 0.00000 -0.00420 -0.00421 -0.35610 D88 -2.02494 0.00001 0.00000 -0.00423 -0.00424 -2.02918 D89 0.75980 0.00001 0.00000 0.00398 0.00396 0.76376 D90 -1.74101 0.00006 0.00000 0.00084 0.00084 -1.74017 D91 2.86912 0.00005 0.00000 0.00081 0.00081 2.86994 D92 -0.62933 0.00006 0.00000 0.00901 0.00901 -0.62031 D93 1.99725 0.00003 0.00000 -0.01069 -0.01072 1.98653 D94 0.32420 0.00002 0.00000 -0.01072 -0.01074 0.31346 D95 3.10893 0.00002 0.00000 -0.00252 -0.00254 3.10639 D96 0.00455 -0.00005 0.00000 -0.00372 -0.00372 0.00083 D97 -0.42492 0.00012 0.00000 -0.00698 -0.00697 -0.43189 D98 -0.40117 0.00009 0.00000 -0.01269 -0.01266 -0.41383 D99 1.39474 -0.00008 0.00000 -0.00798 -0.00797 1.38677 D100 -2.33560 0.00013 0.00000 -0.00602 -0.00600 -2.34160 D101 0.36353 -0.00008 0.00000 -0.00660 -0.00662 0.35691 D102 -0.06595 0.00010 0.00000 -0.00985 -0.00986 -0.07581 D103 -0.04220 0.00007 0.00000 -0.01557 -0.01556 -0.05776 D104 1.75372 -0.00010 0.00000 -0.01086 -0.01087 1.74285 D105 -1.97662 0.00011 0.00000 -0.00890 -0.00890 -1.98552 D106 -0.75772 -0.00005 0.00000 -0.00648 -0.00648 -0.76420 D107 -1.18719 0.00012 0.00000 -0.00974 -0.00973 -1.19692 D108 -1.16344 0.00009 0.00000 -0.01545 -0.01543 -1.17887 D109 0.63247 -0.00007 0.00000 -0.01075 -0.01074 0.62173 D110 -3.09787 0.00013 0.00000 -0.00878 -0.00876 -3.10663 D111 2.02708 -0.00008 0.00000 0.00168 0.00167 2.02876 D112 1.59761 0.00010 0.00000 -0.00157 -0.00157 1.59604 D113 1.62136 0.00007 0.00000 -0.00729 -0.00727 1.61409 D114 -2.86591 -0.00010 0.00000 -0.00258 -0.00258 -2.86849 D115 -0.31306 0.00010 0.00000 -0.00061 -0.00061 -0.31367 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.021125 0.001800 NO RMS Displacement 0.004217 0.001200 NO Predicted change in Energy=-5.712748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199433 0.571056 0.040192 2 1 0 0.271392 -0.334303 -0.295176 3 1 0 -1.267944 0.578484 -0.085661 4 6 0 0.500916 1.766236 -0.060534 5 1 0 -0.046736 2.687280 0.034720 6 6 0 1.876316 1.794279 0.137830 7 1 0 2.463650 0.958425 -0.194060 8 1 0 2.393199 2.736533 0.086751 9 6 0 -0.058885 0.176650 2.020716 10 1 0 -0.646946 1.013068 2.350139 11 1 0 -0.575526 -0.765679 2.073880 12 6 0 1.315722 0.205191 2.218449 13 1 0 1.863109 -0.716340 2.126927 14 6 0 2.016657 1.400031 2.114766 15 1 0 1.547503 2.306025 2.450911 16 1 0 3.085266 1.391743 2.240053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074162 0.000000 3 H 1.075923 1.801841 0.000000 4 C 1.388916 2.126029 2.130787 0.000000 5 H 2.121732 3.056141 2.439849 1.075787 0.000000 6 C 2.411336 2.700766 3.378532 1.389914 2.122784 7 H 2.701285 2.547031 3.752453 2.126667 3.056684 8 H 3.378343 3.752062 4.253337 2.131644 2.440987 9 C 2.024298 2.394475 2.461731 2.678014 3.201185 10 H 2.394054 3.107482 2.551005 2.774201 2.919657 11 H 2.462558 2.552603 2.636254 3.482103 4.044838 12 C 2.678499 2.774886 3.481896 2.880023 3.575713 13 H 3.204049 2.923371 4.046679 3.578231 4.428257 14 C 3.146762 3.444080 4.037998 2.676474 3.200186 15 H 3.445789 4.017559 4.164773 2.773819 2.919748 16 H 4.037594 4.162272 5.002077 3.480203 4.043679 6 7 8 9 10 6 C 0.000000 7 H 1.074133 0.000000 8 H 1.075928 1.801523 0.000000 9 C 3.147536 3.446678 4.038061 0.000000 10 H 3.445497 4.018923 4.163621 1.074211 0.000000 11 H 4.038961 4.165655 5.002750 1.075978 1.801489 12 C 2.677395 2.775843 3.480343 1.389048 2.126516 13 H 3.203106 2.924461 4.045448 2.121973 3.056313 14 C 2.020744 2.392801 2.457818 2.411095 2.701836 15 H 2.391724 3.106641 2.547507 2.701811 2.549018 16 H 2.458238 2.549329 2.631373 3.377905 3.752988 11 12 13 14 15 11 H 0.000000 12 C 2.130800 0.000000 13 H 2.439711 1.075745 0.000000 14 C 3.378074 1.389137 2.121969 0.000000 15 H 3.752968 2.126326 3.056021 1.074208 0.000000 16 H 4.252468 2.130648 2.439361 1.075960 1.801413 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 -0.976316 -1.207565 -0.257796 2 1 0 -0.820225 -1.274492 -1.318447 3 1 0 -1.298770 -2.129366 0.193776 4 6 0 -1.412522 -0.003344 0.279480 5 1 0 -1.804582 -0.004666 1.281281 6 6 0 -0.980085 1.203768 -0.256934 7 1 0 -0.826338 1.272532 -1.317781 8 1 0 -1.305465 2.123966 0.195819 9 6 0 0.981366 -1.203582 0.257229 10 1 0 0.825044 -1.272789 1.317750 11 1 0 1.308688 -2.123522 -0.194766 12 6 0 1.412884 0.003072 -0.278713 13 1 0 1.808428 0.004075 -1.279099 14 6 0 0.974284 1.207503 0.256713 15 1 0 0.818955 1.276222 1.317408 16 1 0 1.296597 2.128929 -0.195814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933662 4.0283220 2.4711506 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 231.7319378669 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) = -231.619317442 A.U. after 11 cycles Convg = 0.5259D-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 0.000158913 0.000237020 -0.000195078 2 1 -0.000131871 -0.000096928 0.000010448 3 1 -0.000020034 0.000033275 0.000181618 4 6 0.000238462 -0.000311277 -0.000308682 5 1 0.000042030 0.000010406 0.000057696 6 6 -0.000310574 -0.000118811 0.000548672 7 1 0.000132263 0.000019734 -0.000076743 8 1 -0.000083278 0.000059156 0.000013923 9 6 0.000259664 -0.000034635 0.000316032 10 1 -0.000064976 -0.000038303 -0.000058818 11 1 0.000063196 -0.000023502 -0.000207849 12 6 -0.000605985 -0.000230286 0.000330068 13 1 -0.000004164 -0.000013459 -0.000182587 14 6 0.000222214 0.000516279 -0.000479279 15 1 0.000088048 0.000049391 0.000078392 16 1 0.000016093 -0.000058061 -0.000027814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605985 RMS 0.000215814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320576 RMS 0.000044539 Search for a saddle point. Step number 26 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 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01247 0.00212 0.00936 0.01649 0.02382 Eigenvalues --- 0.02650 0.03069 0.03189 0.03523 0.03820 Eigenvalues --- 0.04076 0.04414 0.04647 0.04725 0.04910 Eigenvalues --- 0.05181 0.05724 0.05847 0.05902 0.06267 Eigenvalues --- 0.07110 0.07677 0.07867 0.09468 0.10168 Eigenvalues --- 0.10752 0.11028 0.13524 0.20926 0.23943 Eigenvalues --- 0.24427 0.25921 0.27688 0.28115 0.28388 Eigenvalues --- 0.29520 0.30179 0.30988 0.35594 0.37222 Eigenvalues --- 0.37249 0.37436 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 D3 1 0.37254 0.29582 0.29231 0.18634 0.17292 D2 D4 R5 D90 R19 1 0.17155 0.16582 0.16285 0.15882 -0.15071 RFO step: Lambda0=5.079621768D-07 Lambda=-4.09574378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063470 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02987 0.00003 0.00000 0.00003 0.00003 2.02990 R2 2.03320 -0.00002 0.00000 0.00007 0.00007 2.03327 R3 2.62467 -0.00010 0.00000 0.00021 0.00021 2.62488 R4 3.82537 0.00006 0.00000 -0.00094 -0.00094 3.82443 R5 4.52411 0.00001 0.00000 -0.00056 -0.00056 4.52355 R6 4.65356 -0.00002 0.00000 -0.00158 -0.00158 4.65198 R7 5.06163 -0.00007 0.00000 0.00011 0.00011 5.06173 R8 4.52490 0.00001 0.00000 -0.00065 -0.00065 4.52425 R9 5.24377 -0.00002 0.00000 0.00266 0.00265 5.24643 R10 4.65200 -0.00001 0.00000 -0.00129 -0.00129 4.65071 R11 2.03294 -0.00001 0.00000 0.00000 0.00000 2.03294 R12 2.62656 -0.00014 0.00000 -0.00108 -0.00108 2.62548 R13 5.06071 0.00001 0.00000 0.00094 0.00094 5.06165 R14 5.24248 0.00002 0.00000 0.00329 0.00329 5.24577 R15 5.05780 -0.00006 0.00000 0.00049 0.00049 5.05829 R16 5.24176 0.00006 0.00000 0.00152 0.00152 5.24328 R17 2.02982 0.00005 0.00000 0.00013 0.00013 2.02995 R18 2.03321 0.00005 0.00000 0.00008 0.00008 2.03329 R19 3.81865 -0.00011 0.00000 0.00053 0.00053 3.81918 R20 4.51970 -0.00005 0.00000 0.00103 0.00103 4.52073 R21 4.64540 -0.00003 0.00000 0.00028 0.00028 4.64568 R22 5.24558 0.00006 0.00000 0.00007 0.00007 5.24565 R23 4.52174 -0.00004 0.00000 0.00040 0.00040 4.52214 R24 4.64460 -0.00010 0.00000 0.00019 0.00019 4.64479 R25 2.02997 0.00001 0.00000 -0.00003 -0.00003 2.02994 R26 2.03330 -0.00002 0.00000 -0.00002 -0.00001 2.03329 R27 2.62492 -0.00016 0.00000 0.00002 0.00002 2.62494 R28 2.03286 0.00002 0.00000 0.00009 0.00009 2.03296 R29 2.62509 0.00032 0.00000 0.00118 0.00118 2.62627 R30 2.02996 -0.00002 0.00000 0.00001 0.00000 2.02996 R31 2.03327 0.00001 0.00000 0.00001 0.00001 2.03328 A1 1.98733 -0.00006 0.00000 -0.00025 -0.00025 1.98709 A2 2.07330 0.00008 0.00000 0.00052 0.00052 2.07383 A3 2.13980 -0.00004 0.00000 -0.00005 -0.00006 2.13974 A4 1.43767 -0.00007 0.00000 -0.00114 -0.00114 1.43652 A5 2.07870 0.00000 0.00000 -0.00064 -0.00064 2.07806 A6 1.49668 -0.00005 0.00000 -0.00130 -0.00130 1.49538 A7 1.51945 -0.00002 0.00000 0.00065 0.00065 1.52010 A8 2.28875 -0.00006 0.00000 -0.00041 -0.00041 2.28834 A9 2.21932 0.00002 0.00000 0.00099 0.00098 2.22030 A10 1.46186 0.00003 0.00000 0.00006 0.00007 1.46193 A11 0.75953 0.00000 0.00000 0.00023 0.00023 0.75976 A12 0.85832 -0.00001 0.00000 0.00009 0.00009 0.85842 A13 0.85083 -0.00003 0.00000 -0.00003 -0.00003 0.85079 A14 2.06419 0.00000 0.00000 -0.00031 -0.00031 2.06389 A15 2.10132 0.00003 0.00000 0.00062 0.00062 2.10194 A16 1.67989 0.00005 0.00000 0.00012 0.00012 1.68001 A17 1.86717 0.00005 0.00000 -0.00019 -0.00019 1.86698 A18 2.06445 -0.00004 0.00000 -0.00061 -0.00061 2.06384 A19 1.91024 0.00000 0.00000 0.00035 0.00035 1.91059 A20 1.51563 0.00000 0.00000 0.00054 0.00054 1.51617 A21 1.91078 -0.00004 0.00000 -0.00064 -0.00064 1.91015 A22 1.51607 -0.00004 0.00000 -0.00054 -0.00054 1.51553 A23 1.67892 -0.00001 0.00000 -0.00005 -0.00005 1.67887 A24 1.86597 -0.00001 0.00000 0.00005 0.00005 1.86602 A25 0.93419 0.00003 0.00000 0.00020 0.00021 0.93439 A26 1.03646 0.00004 0.00000 0.00039 0.00039 1.03685 A27 1.03669 0.00003 0.00000 0.00015 0.00015 1.03684 A28 0.95474 0.00004 0.00000 0.00052 0.00052 0.95527 A29 2.07292 0.00000 0.00000 0.00042 0.00042 2.07334 A30 2.07863 -0.00004 0.00000 -0.00049 -0.00049 2.07814 A31 2.22107 0.00007 0.00000 0.00037 0.00037 2.22144 A32 1.98683 0.00000 0.00000 0.00001 0.00001 1.98683 A33 2.14183 0.00001 0.00000 -0.00027 -0.00027 2.14156 A34 1.43831 0.00000 0.00000 -0.00037 -0.00037 1.43793 A35 1.49530 -0.00004 0.00000 -0.00038 -0.00038 1.49492 A36 1.51851 0.00000 0.00000 0.00010 0.00010 1.51862 A37 0.76062 0.00000 0.00000 -0.00011 -0.00011 0.76052 A38 1.28335 -0.00002 0.00000 0.00004 0.00004 1.28338 A39 0.75977 -0.00001 0.00000 0.00013 0.00013 0.75990 A40 0.85816 0.00000 0.00000 0.00012 0.00012 0.85829 A41 2.13917 -0.00003 0.00000 0.00004 0.00004 2.13921 A42 1.49787 -0.00008 0.00000 -0.00160 -0.00160 1.49626 A43 0.85104 -0.00002 0.00000 -0.00012 -0.00012 0.85092 A44 1.43683 -0.00004 0.00000 -0.00091 -0.00091 1.43591 A45 1.52018 -0.00003 0.00000 0.00053 0.00053 1.52071 A46 2.21991 -0.00001 0.00000 0.00060 0.00060 2.22051 A47 2.28977 -0.00007 0.00000 -0.00065 -0.00065 2.28911 A48 1.46215 0.00001 0.00000 -0.00021 -0.00021 1.46195 A49 1.98658 0.00000 0.00000 0.00017 0.00017 1.98676 A50 2.07384 0.00005 0.00000 0.00025 0.00026 2.07409 A51 2.07845 -0.00001 0.00000 -0.00053 -0.00053 2.07792 A52 1.03570 -0.00002 0.00000 0.00032 0.00032 1.03601 A53 1.91311 -0.00003 0.00000 -0.00042 -0.00042 1.91269 A54 1.67825 -0.00004 0.00000 0.00004 0.00004 1.67829 A55 0.95343 0.00001 0.00000 0.00072 0.00072 0.95416 A56 1.51866 -0.00004 0.00000 -0.00031 -0.00031 1.51835 A57 1.86452 -0.00001 0.00000 0.00048 0.00048 1.86500 A58 1.86617 0.00001 0.00000 -0.00002 -0.00002 1.86615 A59 1.51886 -0.00002 0.00000 -0.00105 -0.00105 1.51780 A60 2.06444 0.00000 0.00000 -0.00042 -0.00042 2.06403 A61 2.10178 -0.00001 0.00000 0.00041 0.00041 2.10219 A62 2.06431 0.00000 0.00000 -0.00036 -0.00036 2.06395 A63 0.85902 -0.00001 0.00000 -0.00017 -0.00017 0.85884 A64 0.85229 -0.00001 0.00000 -0.00040 -0.00040 0.85188 A65 1.46318 -0.00004 0.00000 -0.00023 -0.00023 1.46295 A66 2.28915 0.00000 0.00000 -0.00048 -0.00048 2.28867 A67 1.77807 -0.00005 0.00000 -0.00057 -0.00057 1.77750 A68 0.76058 0.00003 0.00000 -0.00001 -0.00001 0.76058 A69 2.14026 0.00005 0.00000 0.00026 0.00026 2.14053 A70 1.49613 0.00001 0.00000 -0.00042 -0.00042 1.49571 A71 2.22258 -0.00003 0.00000 -0.00055 -0.00055 2.22203 A72 1.43688 0.00000 0.00000 0.00003 0.00003 1.43692 A73 1.51889 0.00004 0.00000 0.00016 0.00016 1.51904 A74 2.07340 0.00001 0.00000 0.00048 0.00048 2.07388 A75 2.07810 0.00001 0.00000 -0.00025 -0.00025 2.07785 A76 1.98648 -0.00003 0.00000 0.00000 0.00000 1.98648 D1 2.87354 0.00000 0.00000 -0.00125 -0.00126 2.87228 D2 -0.61851 -0.00003 0.00000 -0.00231 -0.00231 -0.62082 D3 -1.38347 -0.00002 0.00000 -0.00206 -0.00206 -1.38553 D4 -1.73942 -0.00001 0.00000 -0.00211 -0.00212 -1.74153 D5 0.31596 -0.00003 0.00000 -0.00051 -0.00051 0.31546 D6 3.10710 -0.00006 0.00000 -0.00156 -0.00156 3.10554 D7 2.34214 -0.00005 0.00000 -0.00131 -0.00131 2.34083 D8 1.98619 -0.00004 0.00000 -0.00137 -0.00137 1.98483 D9 -1.61042 -0.00001 0.00000 -0.00172 -0.00172 -1.61213 D10 1.18072 -0.00005 0.00000 -0.00277 -0.00277 1.17795 D11 0.41576 -0.00003 0.00000 -0.00252 -0.00252 0.41324 D12 0.05981 -0.00003 0.00000 -0.00258 -0.00258 0.05724 D13 -2.02534 0.00002 0.00000 0.00019 0.00019 -2.02515 D14 0.76579 -0.00001 0.00000 -0.00086 -0.00086 0.76493 D15 0.00083 0.00000 0.00000 -0.00061 -0.00061 0.00022 D16 -0.35511 0.00001 0.00000 -0.00067 -0.00067 -0.35578 D17 -3.01404 0.00001 0.00000 0.00185 0.00185 -3.01219 D18 1.97725 0.00002 0.00000 0.00273 0.00273 1.97998 D19 -2.15964 -0.00001 0.00000 0.00220 0.00220 -2.15744 D20 -0.85601 0.00001 0.00000 0.00084 0.00083 -0.85517 D21 -2.14790 0.00003 0.00000 0.00171 0.00171 -2.14618 D22 -0.00160 0.00000 0.00000 0.00118 0.00118 -0.00042 D23 -2.52857 0.00000 0.00000 -0.00126 -0.00126 -2.52983 D24 2.46272 0.00001 0.00000 -0.00038 -0.00038 2.46235 D25 -1.67417 -0.00002 0.00000 -0.00091 -0.00091 -1.67508 D26 2.72713 -0.00002 0.00000 -0.00155 -0.00155 2.72558 D27 1.43524 0.00000 0.00000 -0.00067 -0.00067 1.43456 D28 -2.70165 -0.00003 0.00000 -0.00120 -0.00120 -2.70286 D29 -2.03348 0.00007 0.00000 0.00211 0.00211 -2.03137 D30 0.62074 0.00004 0.00000 0.00088 0.00088 0.62163 D31 -3.10679 -0.00002 0.00000 0.00078 0.00078 -3.10601 D32 -1.18038 -0.00001 0.00000 0.00077 0.00077 -1.17961 D33 -2.87136 0.00001 0.00000 -0.00011 -0.00011 -2.87147 D34 -0.31570 -0.00005 0.00000 -0.00021 -0.00021 -0.31592 D35 1.61071 -0.00003 0.00000 -0.00023 -0.00023 1.61048 D36 1.38684 0.00004 0.00000 -0.00026 -0.00026 1.38658 D37 -2.34069 -0.00003 0.00000 -0.00037 -0.00037 -2.34105 D38 -0.41428 -0.00001 0.00000 -0.00038 -0.00038 -0.41466 D39 1.74271 0.00004 0.00000 -0.00056 -0.00056 1.74215 D40 -1.98482 -0.00003 0.00000 -0.00067 -0.00067 -1.98549 D41 -0.05841 -0.00001 0.00000 -0.00068 -0.00068 -0.05909 D42 2.46489 -0.00002 0.00000 -0.00098 -0.00098 2.46391 D43 1.43708 -0.00001 0.00000 -0.00116 -0.00116 1.43592 D44 1.97907 0.00003 0.00000 0.00232 0.00232 1.98139 D45 -2.14567 0.00000 0.00000 0.00107 0.00107 -2.14460 D46 -1.67254 -0.00006 0.00000 -0.00156 -0.00156 -1.67410 D47 -2.70035 -0.00006 0.00000 -0.00174 -0.00174 -2.70209 D48 -2.15836 -0.00002 0.00000 0.00174 0.00174 -2.15662 D49 0.00008 -0.00004 0.00000 0.00049 0.00049 0.00057 D50 -2.06778 -0.00007 0.00000 -0.00198 -0.00198 -2.06976 D51 -3.09558 -0.00006 0.00000 -0.00216 -0.00216 -3.09774 D52 -2.55359 -0.00002 0.00000 0.00132 0.00132 -2.55228 D53 -0.39516 -0.00005 0.00000 0.00007 0.00007 -0.39509 D54 -2.52751 -0.00004 0.00000 -0.00171 -0.00171 -2.52922 D55 2.72787 -0.00004 0.00000 -0.00189 -0.00189 2.72598 D56 -3.01332 0.00000 0.00000 0.00159 0.00159 -3.01173 D57 -0.85489 -0.00003 0.00000 0.00034 0.00034 -0.85454 D58 -0.90106 -0.00004 0.00000 -0.00124 -0.00124 -0.90230 D59 1.67258 -0.00001 0.00000 0.00090 0.00090 1.67348 D60 2.70050 0.00005 0.00000 0.00117 0.00117 2.70167 D61 -0.00160 0.00000 0.00000 0.00118 0.00118 -0.00042 D62 2.15706 -0.00003 0.00000 0.00040 0.00040 2.15746 D63 -2.46446 0.00000 0.00000 0.00039 0.00039 -2.46408 D64 -1.43654 0.00006 0.00000 0.00066 0.00066 -1.43588 D65 2.14454 0.00001 0.00000 0.00067 0.00067 2.14521 D66 -1.97998 -0.00002 0.00000 -0.00012 -0.00012 -1.98010 D67 2.06926 -0.00004 0.00000 -0.00054 -0.00054 2.06873 D68 3.09719 0.00002 0.00000 -0.00026 -0.00026 3.09692 D69 0.39508 -0.00003 0.00000 -0.00025 -0.00025 0.39483 D70 2.55375 -0.00005 0.00000 -0.00104 -0.00104 2.55270 D71 2.52876 -0.00004 0.00000 -0.00084 -0.00084 2.52792 D72 -2.72651 0.00002 0.00000 -0.00057 -0.00057 -2.72707 D73 0.85458 -0.00004 0.00000 -0.00056 -0.00056 0.85402 D74 3.01324 -0.00006 0.00000 -0.00135 -0.00135 3.01189 D75 -1.38629 -0.00001 0.00000 -0.00017 -0.00017 -1.38646 D76 2.31184 0.00007 0.00000 0.00010 0.00010 2.31194 D77 0.55413 0.00011 0.00000 0.00075 0.00075 0.55488 D78 0.85783 0.00007 0.00000 0.00016 0.00016 0.85799 D79 -2.03236 0.00001 0.00000 0.00007 0.00007 -2.03229 D80 1.18699 -0.00003 0.00000 -0.00078 -0.00078 1.18622 D81 1.64924 -0.00001 0.00000 -0.00101 -0.00101 1.64823 D82 1.12133 -0.00004 0.00000 0.00010 0.00010 1.12144 D83 -3.09024 -0.00005 0.00000 -0.00067 -0.00067 -3.09091 D84 0.05876 0.00000 0.00000 -0.00222 -0.00222 0.05654 D85 -1.61432 0.00002 0.00000 -0.00080 -0.00080 -1.61512 D86 1.17862 -0.00003 0.00000 -0.00206 -0.00206 1.17656 D87 -0.35610 0.00003 0.00000 -0.00029 -0.00029 -0.35639 D88 -2.02918 0.00004 0.00000 0.00113 0.00113 -2.02805 D89 0.76376 -0.00001 0.00000 -0.00013 -0.00013 0.76363 D90 -1.74017 0.00002 0.00000 -0.00157 -0.00157 -1.74174 D91 2.86994 0.00004 0.00000 -0.00015 -0.00015 2.86979 D92 -0.62031 -0.00001 0.00000 -0.00140 -0.00140 -0.62172 D93 1.98653 -0.00005 0.00000 -0.00143 -0.00143 1.98510 D94 0.31346 -0.00003 0.00000 -0.00001 -0.00001 0.31345 D95 3.10639 -0.00008 0.00000 -0.00126 -0.00126 3.10513 D96 0.00083 0.00000 0.00000 -0.00061 -0.00061 0.00022 D97 -0.43189 0.00004 0.00000 -0.00042 -0.00042 -0.43231 D98 -0.41383 0.00007 0.00000 -0.00028 -0.00028 -0.41412 D99 1.38677 0.00005 0.00000 -0.00021 -0.00021 1.38656 D100 -2.34160 0.00002 0.00000 0.00021 0.00021 -2.34138 D101 0.35691 -0.00001 0.00000 -0.00100 -0.00100 0.35591 D102 -0.07581 0.00003 0.00000 -0.00080 -0.00080 -0.07662 D103 -0.05776 0.00006 0.00000 -0.00067 -0.00067 -0.05843 D104 1.74285 0.00004 0.00000 -0.00060 -0.00060 1.74225 D105 -1.98552 0.00001 0.00000 -0.00017 -0.00017 -1.98569 D106 -0.76420 -0.00001 0.00000 0.00004 0.00004 -0.76416 D107 -1.19692 0.00002 0.00000 0.00024 0.00024 -1.19669 D108 -1.17887 0.00005 0.00000 0.00037 0.00037 -1.17850 D109 0.62173 0.00003 0.00000 0.00044 0.00044 0.62217 D110 -3.10663 0.00001 0.00000 0.00087 0.00087 -3.10577 D111 2.02876 -0.00006 0.00000 -0.00123 -0.00123 2.02753 D112 1.59604 -0.00003 0.00000 -0.00103 -0.00103 1.59501 D113 1.61409 0.00000 0.00000 -0.00089 -0.00089 1.61320 D114 -2.86849 -0.00001 0.00000 -0.00082 -0.00082 -2.86931 D115 -0.31367 -0.00004 0.00000 -0.00040 -0.00040 -0.31407 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003908 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.794182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199722 0.571216 0.040611 2 1 0 0.269324 -0.334862 -0.295353 3 1 0 -1.268349 0.580214 -0.084482 4 6 0 0.501639 1.765850 -0.061081 5 1 0 -0.045488 2.687234 0.033891 6 6 0 1.876394 1.793912 0.137752 7 1 0 2.464256 0.958086 -0.193498 8 1 0 2.392901 2.736403 0.086380 9 6 0 -0.058950 0.176092 2.020466 10 1 0 -0.647990 1.011595 2.350415 11 1 0 -0.574448 -0.766910 2.072622 12 6 0 1.315554 0.205422 2.218864 13 1 0 1.863278 -0.715898 2.126650 14 6 0 2.016705 1.400866 2.115215 15 1 0 1.547821 2.307095 2.451110 16 1 0 3.085337 1.392363 2.240340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074176 0.000000 3 H 1.075962 1.801741 0.000000 4 C 1.389028 2.126464 2.130526 0.000000 5 H 2.121642 3.056236 2.439044 1.075786 0.000000 6 C 2.411365 2.702209 3.378145 1.389343 2.121896 7 H 2.702083 2.549474 3.753267 2.126472 3.056219 8 H 3.378139 3.753395 4.252423 2.130866 2.439450 9 C 2.023799 2.394129 2.461050 2.678512 3.201952 10 H 2.393757 3.107169 2.549444 2.775943 2.921825 11 H 2.461721 2.550671 2.636161 3.482173 4.045657 12 C 2.678554 2.776291 3.481728 2.880198 3.575743 13 H 3.203777 2.924375 4.046739 3.577611 4.427678 14 C 3.147196 3.446292 4.037786 2.676733 3.199890 15 H 3.446402 4.019646 4.164392 2.774625 2.919947 16 H 4.037908 4.164490 5.001896 3.480161 4.043164 6 7 8 9 10 6 C 0.000000 7 H 1.074203 0.000000 8 H 1.075968 1.801620 0.000000 9 C 3.147620 3.446696 4.038249 0.000000 10 H 3.446798 4.020004 4.165074 1.074197 0.000000 11 H 4.038337 4.164689 5.002352 1.075971 1.801571 12 C 2.677475 2.775880 3.480522 1.389059 2.126670 13 H 3.202348 2.923437 4.044945 2.121764 3.056267 14 C 2.021023 2.393013 2.457917 2.411927 2.703229 15 H 2.392268 3.107029 2.547629 2.703394 2.551479 16 H 2.458385 2.549099 2.631625 3.378491 3.754308 11 12 13 14 15 11 H 0.000000 12 C 2.130475 0.000000 13 H 2.438858 1.075795 0.000000 14 C 3.378630 1.389763 2.122348 0.000000 15 H 3.754569 2.127185 3.056677 1.074211 0.000000 16 H 4.252602 2.131061 2.439492 1.075966 1.801420 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 -0.975564 -1.208270 -0.256951 2 1 0 -0.820215 -1.277238 -1.317594 3 1 0 -1.297460 -2.129419 0.196439 4 6 0 -1.412714 -0.003610 0.278860 5 1 0 -1.804884 -0.004328 1.280617 6 6 0 -0.980679 1.203089 -0.257328 7 1 0 -0.826492 1.272228 -1.318157 8 1 0 -1.306861 2.122993 0.195539 9 6 0 0.981941 -1.203429 0.256775 10 1 0 0.826494 -1.273801 1.317332 11 1 0 1.309227 -2.122690 -0.196608 12 6 0 1.413028 0.003678 -0.278522 13 1 0 1.807754 0.005057 -1.279284 14 6 0 0.973760 1.208484 0.257133 15 1 0 0.818321 1.277665 1.317785 16 1 0 1.295485 2.129889 -0.195867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923346 4.0283619 2.4706391 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 231.7199054726 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) = -231.619319802 A.U. after 10 cycles Convg = 0.2701D-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 0.000084041 0.000201890 -0.000194238 2 1 -0.000079157 -0.000069981 0.000022807 3 1 -0.000004013 0.000006809 0.000144478 4 6 -0.000203323 -0.000292514 -0.000176949 5 1 -0.000006703 0.000008697 0.000044341 6 6 0.000189426 -0.000095856 0.000468130 7 1 0.000105598 0.000049557 -0.000034975 8 1 -0.000046127 0.000019039 0.000016988 9 6 0.000242052 0.000023291 0.000230584 10 1 -0.000063063 -0.000021304 -0.000050924 11 1 0.000024078 -0.000010752 -0.000165210 12 6 -0.000199293 0.000274670 0.000224156 13 1 0.000009836 0.000027270 -0.000144322 14 6 -0.000101794 -0.000073067 -0.000425491 15 1 0.000040398 0.000016184 0.000064474 16 1 0.000008046 -0.000063932 -0.000023851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468130 RMS 0.000151534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154998 RMS 0.000030857 Search for a saddle point. Step number 27 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 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01086 0.00094 0.00892 0.01572 0.02364 Eigenvalues --- 0.02576 0.03066 0.03172 0.03376 0.03818 Eigenvalues --- 0.04078 0.04356 0.04493 0.04652 0.04774 Eigenvalues --- 0.05157 0.05667 0.05817 0.05902 0.06269 Eigenvalues --- 0.07020 0.07679 0.07774 0.09417 0.09962 Eigenvalues --- 0.10686 0.11022 0.13518 0.21181 0.24086 Eigenvalues --- 0.24448 0.25922 0.27775 0.28125 0.28386 Eigenvalues --- 0.29532 0.30197 0.31099 0.35575 0.37220 Eigenvalues --- 0.37249 0.37419 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R13 D92 1 0.38579 0.30632 0.29680 0.17926 0.17284 R5 R7 D5 R8 D2 1 0.17092 0.15997 -0.14903 0.14534 0.14367 RFO step: Lambda0=6.115919745D-07 Lambda=-1.10929517D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00446498 RMS(Int)= 0.00003401 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00002159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00001 0.00000 -0.00002 -0.00001 2.02989 R2 2.03327 -0.00002 0.00000 0.00015 0.00018 2.03345 R3 2.62488 -0.00011 0.00000 0.00074 0.00079 2.62568 R4 3.82443 0.00004 0.00000 -0.00745 -0.00747 3.81695 R5 4.52355 0.00001 0.00000 -0.00725 -0.00724 4.51631 R6 4.65198 -0.00003 0.00000 -0.01121 -0.01120 4.64078 R7 5.06173 -0.00002 0.00000 0.00149 0.00144 5.06318 R8 4.52425 0.00001 0.00000 -0.00793 -0.00791 4.51633 R9 5.24643 0.00001 0.00000 0.01536 0.01535 5.26178 R10 4.65071 0.00000 0.00000 -0.00864 -0.00864 4.64208 R11 2.03294 0.00001 0.00000 0.00034 0.00034 2.03328 R12 2.62548 0.00015 0.00000 0.00320 0.00321 2.62868 R13 5.06165 -0.00006 0.00000 0.00145 0.00139 5.06305 R14 5.24577 -0.00003 0.00000 0.01577 0.01576 5.26153 R15 5.05829 -0.00001 0.00000 -0.00097 -0.00097 5.05732 R16 5.24328 0.00003 0.00000 -0.00132 -0.00132 5.24196 R17 2.02995 -0.00001 0.00000 -0.00040 -0.00041 2.02954 R18 2.03329 0.00000 0.00000 -0.00013 -0.00013 2.03315 R19 3.81918 -0.00010 0.00000 -0.00104 -0.00103 3.81815 R20 4.52073 -0.00003 0.00000 0.00191 0.00192 4.52265 R21 4.64568 -0.00008 0.00000 -0.00384 -0.00384 4.64184 R22 5.24565 -0.00001 0.00000 -0.00980 -0.00980 5.23585 R23 4.52214 -0.00004 0.00000 -0.00243 -0.00242 4.51972 R24 4.64479 -0.00004 0.00000 -0.00111 -0.00110 4.64369 R25 2.02994 0.00001 0.00000 -0.00010 -0.00010 2.02984 R26 2.03329 -0.00001 0.00000 0.00020 0.00022 2.03351 R27 2.62494 -0.00011 0.00000 0.00062 0.00068 2.62562 R28 2.03296 -0.00001 0.00000 0.00006 0.00006 2.03302 R29 2.62627 -0.00012 0.00000 -0.00341 -0.00340 2.62287 R30 2.02996 0.00001 0.00000 0.00006 0.00006 2.03002 R31 2.03328 0.00005 0.00000 0.00025 0.00025 2.03353 A1 1.98709 -0.00003 0.00000 -0.00053 -0.00054 1.98655 A2 2.07383 0.00005 0.00000 0.00244 0.00245 2.07628 A3 2.13974 -0.00003 0.00000 -0.00129 -0.00137 2.13837 A4 1.43652 -0.00004 0.00000 -0.00823 -0.00821 1.42831 A5 2.07806 0.00001 0.00000 -0.00298 -0.00298 2.07507 A6 1.49538 -0.00004 0.00000 -0.00837 -0.00835 1.48703 A7 1.52010 -0.00002 0.00000 0.00454 0.00460 1.52470 A8 2.28834 -0.00004 0.00000 -0.00208 -0.00214 2.28621 A9 2.22030 -0.00001 0.00000 0.00495 0.00486 2.22516 A10 1.46193 0.00000 0.00000 -0.00162 -0.00162 1.46031 A11 0.75976 -0.00001 0.00000 0.00165 0.00165 0.76142 A12 0.85842 -0.00001 0.00000 0.00099 0.00101 0.85943 A13 0.85079 -0.00001 0.00000 0.00017 0.00019 0.85098 A14 2.06389 0.00000 0.00000 -0.00197 -0.00195 2.06194 A15 2.10194 -0.00001 0.00000 0.00299 0.00295 2.10490 A16 1.68001 0.00000 0.00000 0.00085 0.00082 1.68083 A17 1.86698 0.00001 0.00000 -0.00140 -0.00143 1.86554 A18 2.06384 0.00000 0.00000 -0.00209 -0.00210 2.06175 A19 1.91059 -0.00001 0.00000 0.00387 0.00386 1.91445 A20 1.51617 -0.00001 0.00000 0.00465 0.00466 1.52083 A21 1.91015 -0.00001 0.00000 -0.00262 -0.00262 1.90752 A22 1.51553 -0.00001 0.00000 -0.00265 -0.00266 1.51287 A23 1.67887 -0.00004 0.00000 -0.00156 -0.00155 1.67732 A24 1.86602 -0.00002 0.00000 0.00043 0.00042 1.86644 A25 0.93439 -0.00003 0.00000 0.00019 0.00020 0.93459 A26 1.03685 -0.00002 0.00000 0.00127 0.00127 1.03813 A27 1.03684 0.00000 0.00000 0.00069 0.00069 1.03754 A28 0.95527 0.00000 0.00000 0.00231 0.00232 0.95759 A29 2.07334 0.00002 0.00000 0.00285 0.00285 2.07620 A30 2.07814 -0.00004 0.00000 -0.00155 -0.00155 2.07660 A31 2.22144 0.00000 0.00000 -0.00048 -0.00049 2.22095 A32 1.98683 0.00000 0.00000 -0.00015 -0.00015 1.98668 A33 2.14156 0.00003 0.00000 -0.00101 -0.00101 2.14054 A34 1.43793 0.00000 0.00000 -0.00099 -0.00099 1.43695 A35 1.49492 0.00000 0.00000 0.00036 0.00036 1.49528 A36 1.51862 0.00003 0.00000 -0.00056 -0.00057 1.51805 A37 0.76052 0.00002 0.00000 0.00031 0.00030 0.76082 A38 1.28338 -0.00005 0.00000 0.00129 0.00129 1.28467 A39 0.75990 -0.00001 0.00000 0.00134 0.00134 0.76125 A40 0.85829 0.00000 0.00000 0.00119 0.00121 0.85949 A41 2.13921 -0.00002 0.00000 -0.00074 -0.00083 2.13838 A42 1.49626 -0.00006 0.00000 -0.01001 -0.00998 1.48628 A43 0.85092 -0.00002 0.00000 -0.00013 -0.00011 0.85081 A44 1.43591 -0.00004 0.00000 -0.00751 -0.00748 1.42843 A45 1.52071 -0.00003 0.00000 0.00329 0.00335 1.52406 A46 2.22051 0.00000 0.00000 0.00460 0.00452 2.22503 A47 2.28911 -0.00005 0.00000 -0.00362 -0.00367 2.28544 A48 1.46195 0.00001 0.00000 -0.00159 -0.00158 1.46037 A49 1.98676 -0.00004 0.00000 -0.00004 -0.00004 1.98671 A50 2.07409 0.00005 0.00000 0.00206 0.00208 2.07617 A51 2.07792 0.00002 0.00000 -0.00249 -0.00250 2.07542 A52 1.03601 0.00003 0.00000 0.00431 0.00431 1.04032 A53 1.91269 -0.00002 0.00000 -0.00055 -0.00056 1.91213 A54 1.67829 0.00001 0.00000 0.00085 0.00085 1.67913 A55 0.95416 0.00004 0.00000 0.00580 0.00580 0.95995 A56 1.51835 -0.00002 0.00000 0.00011 0.00013 1.51848 A57 1.86500 0.00002 0.00000 0.00388 0.00386 1.86886 A58 1.86615 0.00005 0.00000 0.00151 0.00149 1.86764 A59 1.51780 -0.00005 0.00000 -0.00828 -0.00830 1.50951 A60 2.06403 -0.00001 0.00000 -0.00176 -0.00175 2.06227 A61 2.10219 0.00003 0.00000 0.00267 0.00265 2.10484 A62 2.06395 -0.00003 0.00000 -0.00264 -0.00264 2.06131 A63 0.85884 0.00004 0.00000 0.00165 0.00165 0.86049 A64 0.85188 0.00003 0.00000 0.00041 0.00041 0.85230 A65 1.46295 -0.00001 0.00000 -0.00008 -0.00008 1.46287 A66 2.28867 0.00002 0.00000 -0.00083 -0.00083 2.28784 A67 1.77750 0.00002 0.00000 -0.00169 -0.00171 1.77579 A68 0.76058 0.00001 0.00000 0.00016 0.00015 0.76073 A69 2.14053 0.00003 0.00000 0.00187 0.00187 2.14240 A70 1.49571 -0.00003 0.00000 -0.00179 -0.00179 1.49391 A71 2.22203 0.00003 0.00000 -0.00156 -0.00157 2.22046 A72 1.43692 0.00000 0.00000 0.00173 0.00173 1.43864 A73 1.51904 0.00001 0.00000 -0.00195 -0.00196 1.51709 A74 2.07388 0.00000 0.00000 0.00200 0.00201 2.07589 A75 2.07785 0.00000 0.00000 -0.00098 -0.00098 2.07687 A76 1.98648 -0.00001 0.00000 0.00013 0.00013 1.98661 D1 2.87228 0.00002 0.00000 -0.00800 -0.00800 2.86428 D2 -0.62082 -0.00001 0.00000 -0.01186 -0.01188 -0.63270 D3 -1.38553 0.00001 0.00000 -0.01134 -0.01136 -1.39689 D4 -1.74153 0.00001 0.00000 -0.01267 -0.01267 -1.75420 D5 0.31546 -0.00003 0.00000 -0.00587 -0.00588 0.30958 D6 3.10554 -0.00006 0.00000 -0.00972 -0.00975 3.09579 D7 2.34083 -0.00004 0.00000 -0.00921 -0.00923 2.33159 D8 1.98483 -0.00003 0.00000 -0.01054 -0.01055 1.97428 D9 -1.61213 -0.00001 0.00000 -0.01412 -0.01415 -1.62629 D10 1.17795 -0.00004 0.00000 -0.01797 -0.01803 1.15992 D11 0.41324 -0.00001 0.00000 -0.01746 -0.01751 0.39573 D12 0.05724 -0.00001 0.00000 -0.01879 -0.01882 0.03841 D13 -2.02515 0.00002 0.00000 -0.00112 -0.00109 -2.02624 D14 0.76493 -0.00001 0.00000 -0.00498 -0.00497 0.75996 D15 0.00022 0.00001 0.00000 -0.00446 -0.00445 -0.00423 D16 -0.35578 0.00001 0.00000 -0.00579 -0.00576 -0.36154 D17 -3.01219 -0.00001 0.00000 0.01013 0.01011 -3.00208 D18 1.97998 0.00002 0.00000 0.01802 0.01800 1.99798 D19 -2.15744 -0.00002 0.00000 0.01528 0.01526 -2.14218 D20 -0.85517 -0.00002 0.00000 0.00343 0.00343 -0.85174 D21 -2.14618 0.00002 0.00000 0.01132 0.01131 -2.13487 D22 -0.00042 -0.00002 0.00000 0.00859 0.00857 0.00815 D23 -2.52983 -0.00003 0.00000 -0.01059 -0.01059 -2.54041 D24 2.46235 0.00000 0.00000 -0.00270 -0.00270 2.45965 D25 -1.67508 -0.00004 0.00000 -0.00544 -0.00544 -1.68052 D26 2.72558 -0.00003 0.00000 -0.01234 -0.01232 2.71326 D27 1.43456 0.00000 0.00000 -0.00445 -0.00443 1.43013 D28 -2.70286 -0.00004 0.00000 -0.00718 -0.00718 -2.71003 D29 -2.03137 0.00005 0.00000 0.01310 0.01308 -2.01830 D30 0.62163 0.00004 0.00000 0.00142 0.00142 0.62305 D31 -3.10601 0.00001 0.00000 0.00349 0.00350 -3.10250 D32 -1.17961 0.00002 0.00000 0.00063 0.00063 -1.17897 D33 -2.87147 0.00001 0.00000 -0.00241 -0.00242 -2.87389 D34 -0.31592 -0.00002 0.00000 -0.00034 -0.00034 -0.31626 D35 1.61048 -0.00001 0.00000 -0.00321 -0.00321 1.60727 D36 1.38658 0.00005 0.00000 -0.00524 -0.00523 1.38135 D37 -2.34105 0.00002 0.00000 -0.00316 -0.00315 -2.34421 D38 -0.41466 0.00003 0.00000 -0.00603 -0.00602 -0.42068 D39 1.74215 0.00004 0.00000 -0.00745 -0.00745 1.73469 D40 -1.98549 0.00001 0.00000 -0.00538 -0.00538 -1.99086 D41 -0.05909 0.00002 0.00000 -0.00824 -0.00824 -0.06733 D42 2.46391 0.00000 0.00000 -0.00673 -0.00673 2.45718 D43 1.43592 0.00000 0.00000 -0.00808 -0.00807 1.42785 D44 1.98139 0.00001 0.00000 0.01404 0.01401 1.99540 D45 -2.14460 0.00002 0.00000 0.00737 0.00736 -2.13725 D46 -1.67410 -0.00003 0.00000 -0.00845 -0.00846 -1.68256 D47 -2.70209 -0.00002 0.00000 -0.00981 -0.00980 -2.71189 D48 -2.15662 -0.00001 0.00000 0.01231 0.01228 -2.14434 D49 0.00057 0.00000 0.00000 0.00564 0.00562 0.00620 D50 -2.06976 -0.00001 0.00000 -0.01266 -0.01265 -2.08241 D51 -3.09774 -0.00001 0.00000 -0.01401 -0.01399 -3.11174 D52 -2.55228 0.00001 0.00000 0.00811 0.00809 -2.54419 D53 -0.39509 0.00001 0.00000 0.00144 0.00143 -0.39365 D54 -2.52922 -0.00002 0.00000 -0.01222 -0.01221 -2.54143 D55 2.72598 -0.00001 0.00000 -0.01358 -0.01356 2.71243 D56 -3.01173 0.00000 0.00000 0.00855 0.00852 -3.00321 D57 -0.85454 0.00001 0.00000 0.00188 0.00187 -0.85268 D58 -0.90230 -0.00006 0.00000 -0.01013 -0.01011 -0.91241 D59 1.67348 0.00003 0.00000 0.00481 0.00480 1.67828 D60 2.70167 0.00001 0.00000 0.00401 0.00399 2.70566 D61 -0.00042 -0.00002 0.00000 0.00860 0.00858 0.00816 D62 2.15746 -0.00003 0.00000 0.00678 0.00676 2.16421 D63 -2.46408 0.00003 0.00000 0.00208 0.00208 -2.46199 D64 -1.43588 0.00000 0.00000 0.00128 0.00127 -1.43461 D65 2.14521 -0.00003 0.00000 0.00586 0.00586 2.15107 D66 -1.98010 -0.00003 0.00000 0.00404 0.00404 -1.97606 D67 2.06873 0.00004 0.00000 -0.00465 -0.00463 2.06409 D68 3.09692 0.00001 0.00000 -0.00545 -0.00544 3.09148 D69 0.39483 -0.00001 0.00000 -0.00087 -0.00085 0.39397 D70 2.55270 -0.00002 0.00000 -0.00269 -0.00268 2.55003 D71 2.52792 0.00004 0.00000 -0.00612 -0.00611 2.52181 D72 -2.72707 0.00002 0.00000 -0.00692 -0.00692 -2.73400 D73 0.85402 -0.00001 0.00000 -0.00234 -0.00233 0.85169 D74 3.01189 -0.00001 0.00000 -0.00416 -0.00415 3.00774 D75 -1.38646 -0.00001 0.00000 0.00069 0.00070 -1.38576 D76 2.31194 0.00004 0.00000 -0.00076 -0.00075 2.31119 D77 0.55488 0.00003 0.00000 -0.00054 -0.00053 0.55434 D78 0.85799 0.00000 0.00000 0.00030 0.00030 0.85828 D79 -2.03229 0.00003 0.00000 -0.00201 -0.00200 -2.03429 D80 1.18622 -0.00002 0.00000 -0.00437 -0.00435 1.18187 D81 1.64823 -0.00002 0.00000 -0.00665 -0.00663 1.64160 D82 1.12144 0.00000 0.00000 0.00347 0.00345 1.12488 D83 -3.09091 -0.00002 0.00000 -0.00086 -0.00087 -3.09178 D84 0.05654 -0.00003 0.00000 -0.01712 -0.01717 0.03937 D85 -1.61512 0.00001 0.00000 -0.00749 -0.00752 -1.62264 D86 1.17656 -0.00002 0.00000 -0.01355 -0.01359 1.16297 D87 -0.35639 0.00000 0.00000 -0.00419 -0.00418 -0.36057 D88 -2.02805 0.00003 0.00000 0.00545 0.00547 -2.02258 D89 0.76363 0.00001 0.00000 -0.00061 -0.00060 0.76303 D90 -1.74174 -0.00002 0.00000 -0.01146 -0.01148 -1.75322 D91 2.86979 0.00002 0.00000 -0.00182 -0.00183 2.86796 D92 -0.62172 -0.00001 0.00000 -0.00788 -0.00790 -0.62962 D93 1.98510 -0.00005 0.00000 -0.01059 -0.01061 1.97449 D94 0.31345 -0.00002 0.00000 -0.00095 -0.00096 0.31249 D95 3.10513 -0.00004 0.00000 -0.00701 -0.00703 3.09809 D96 0.00022 0.00001 0.00000 -0.00446 -0.00445 -0.00423 D97 -0.43231 -0.00001 0.00000 -0.00682 -0.00681 -0.43912 D98 -0.41412 0.00002 0.00000 -0.00838 -0.00837 -0.42249 D99 1.38656 0.00003 0.00000 -0.00519 -0.00519 1.38137 D100 -2.34138 -0.00001 0.00000 -0.00303 -0.00302 -2.34440 D101 0.35591 0.00001 0.00000 -0.00697 -0.00698 0.34893 D102 -0.07662 -0.00001 0.00000 -0.00933 -0.00934 -0.08596 D103 -0.05843 0.00002 0.00000 -0.01090 -0.01090 -0.06933 D104 1.74225 0.00003 0.00000 -0.00770 -0.00772 1.73453 D105 -1.98569 -0.00001 0.00000 -0.00554 -0.00555 -1.99124 D106 -0.76416 0.00000 0.00000 0.00032 0.00032 -0.76385 D107 -1.19669 -0.00002 0.00000 -0.00205 -0.00205 -1.19874 D108 -1.17850 0.00001 0.00000 -0.00361 -0.00361 -1.18211 D109 0.62217 0.00002 0.00000 -0.00042 -0.00042 0.62175 D110 -3.10577 -0.00002 0.00000 0.00175 0.00175 -3.10402 D111 2.02753 -0.00002 0.00000 -0.00558 -0.00558 2.02195 D112 1.59501 -0.00004 0.00000 -0.00794 -0.00795 1.58706 D113 1.61320 -0.00001 0.00000 -0.00950 -0.00951 1.60369 D114 -2.86931 0.00000 0.00000 -0.00631 -0.00632 -2.87563 D115 -0.31407 -0.00004 0.00000 -0.00415 -0.00415 -0.31822 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.027439 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-5.326374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203847 0.573292 0.043616 2 1 0 0.254804 -0.336738 -0.295991 3 1 0 -1.273166 0.591688 -0.075199 4 6 0 0.504076 1.764095 -0.063146 5 1 0 -0.039780 2.687844 0.029628 6 6 0 1.880265 1.790245 0.137876 7 1 0 2.469314 0.953299 -0.187683 8 1 0 2.397036 2.732411 0.084691 9 6 0 -0.057619 0.172931 2.017977 10 1 0 -0.654101 1.001715 2.351315 11 1 0 -0.565434 -0.774666 2.064307 12 6 0 1.316638 0.209155 2.219457 13 1 0 1.868204 -0.709545 2.123723 14 6 0 2.014491 1.404510 2.116644 15 1 0 1.544283 2.311218 2.449481 16 1 0 3.083098 1.397225 2.243204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074172 0.000000 3 H 1.076057 1.801503 0.000000 4 C 1.389448 2.128345 2.129148 0.000000 5 H 2.120954 3.056289 2.434358 1.075964 0.000000 6 C 2.415240 2.711903 3.380246 1.391039 2.122257 7 H 2.709925 2.565147 3.761591 2.129568 3.058010 8 H 3.380544 3.762147 4.251899 2.131382 2.437845 9 C 2.019845 2.389941 2.456481 2.679250 3.206032 10 H 2.389927 3.102546 2.537584 2.784281 2.934391 11 H 2.455794 2.536844 2.635392 3.480692 4.050334 12 C 2.679319 2.784415 3.481215 2.878953 3.574789 13 H 3.204046 2.932075 4.049280 3.572414 4.423561 14 C 3.147918 3.456769 4.034048 2.676218 3.197282 15 H 3.444493 4.026418 4.155576 2.773927 2.916641 16 H 4.039933 4.177725 5.000091 3.479253 4.039552 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.075899 1.801292 0.000000 9 C 3.147361 3.443734 4.039043 0.000000 10 H 3.456024 4.025491 4.176402 1.074146 0.000000 11 H 4.033776 4.155360 4.999470 1.076087 1.801601 12 C 2.674042 2.770692 3.477255 1.389420 2.128227 13 H 3.192599 2.910152 4.035391 2.121023 3.056507 14 C 2.020478 2.391732 2.457335 2.412501 2.709003 15 H 2.393285 3.107131 2.548886 2.706392 2.560728 16 H 2.456354 2.546177 2.629179 3.378420 3.759624 11 12 13 14 15 11 H 0.000000 12 C 2.129359 0.000000 13 H 2.435234 1.075825 0.000000 14 C 3.377508 1.387963 2.119122 0.000000 15 H 3.757918 2.126829 3.055495 1.074242 0.000000 16 H 4.249812 2.128956 2.434897 1.076100 1.801634 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 -0.988540 -1.199576 -0.251945 2 1 0 -0.838315 -1.281070 -1.312434 3 1 0 -1.319016 -2.112699 0.211617 4 6 0 -1.413256 0.013383 0.276177 5 1 0 -1.807159 0.020816 1.277418 6 6 0 -0.964651 1.215528 -0.261028 7 1 0 -0.804423 1.283839 -1.320796 8 1 0 -1.281469 2.138984 0.191092 9 6 0 0.967412 -1.215521 0.251813 10 1 0 0.815879 -1.294140 1.312306 11 1 0 1.282065 -2.134275 -0.211705 12 6 0 1.412035 -0.009877 -0.276598 13 1 0 1.802848 -0.008202 -1.278927 14 6 0 0.987006 1.196880 0.261481 15 1 0 0.829696 1.266533 1.321858 16 1 0 1.319861 2.115312 -0.189829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871094 4.0345718 2.4702009 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 231.7273575154 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) = -231.619308320 A.U. after 11 cycles Convg = 0.4504D-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 0.000279600 -0.000023004 -0.000000813 2 1 0.000126855 0.000016554 -0.000028598 3 1 0.000038298 -0.000115429 -0.000117124 4 6 0.001459475 0.000108751 0.000294884 5 1 0.000112365 -0.000028159 0.000046793 6 6 -0.001847290 0.000047855 -0.000075047 7 1 -0.000036899 -0.000136991 -0.000188528 8 1 -0.000002650 0.000070787 -0.000031196 9 6 -0.000054359 -0.000009800 -0.000043999 10 1 0.000074302 0.000091930 0.000122131 11 1 -0.000078750 0.000112411 0.000108015 12 6 -0.000573948 -0.000962667 -0.000077976 13 1 -0.000046615 -0.000112331 0.000064726 14 6 0.000611712 0.000915888 -0.000092332 15 1 0.000005412 -0.000020405 0.000025225 16 1 -0.000067509 0.000044611 -0.000006161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847290 RMS 0.000418970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001144452 RMS 0.000118644 Search for a saddle point. Step number 28 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 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01476 0.00231 0.00886 0.01354 0.02224 Eigenvalues --- 0.02445 0.03059 0.03073 0.03227 0.03811 Eigenvalues --- 0.04048 0.04109 0.04454 0.04653 0.04751 Eigenvalues --- 0.05156 0.05606 0.05816 0.05900 0.06261 Eigenvalues --- 0.06927 0.07650 0.07692 0.09345 0.09803 Eigenvalues --- 0.10623 0.11017 0.13486 0.21194 0.24146 Eigenvalues --- 0.24482 0.25949 0.27806 0.28138 0.28363 Eigenvalues --- 0.29563 0.30205 0.31140 0.35517 0.37189 Eigenvalues --- 0.37243 0.37287 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 R13 1 0.38950 0.29279 0.28083 0.17829 0.16962 R5 R19 D5 D3 R7 1 0.16925 -0.16285 -0.15392 0.15165 0.14943 RFO step: Lambda0=1.674517049D-07 Lambda=-2.67277039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336412 RMS(Int)= 0.00001794 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00001 0.00000 0.00004 0.00005 2.02994 R2 2.03345 -0.00001 0.00000 -0.00011 -0.00009 2.03336 R3 2.62568 0.00000 0.00000 -0.00039 -0.00037 2.62531 R4 3.81695 0.00002 0.00000 0.00350 0.00349 3.82044 R5 4.51631 0.00008 0.00000 0.00468 0.00469 4.52099 R6 4.64078 0.00004 0.00000 0.00582 0.00583 4.64660 R7 5.06318 -0.00014 0.00000 -0.00234 -0.00236 5.06082 R8 4.51633 0.00005 0.00000 0.00523 0.00524 4.52158 R9 5.26178 -0.00015 0.00000 -0.01111 -0.01111 5.25067 R10 4.64208 0.00000 0.00000 0.00407 0.00407 4.64614 R11 2.03328 -0.00008 0.00000 -0.00024 -0.00024 2.03304 R12 2.62868 -0.00114 0.00000 -0.00350 -0.00350 2.62518 R13 5.06305 0.00010 0.00000 -0.00200 -0.00202 5.06103 R14 5.26153 0.00006 0.00000 -0.01136 -0.01137 5.25016 R15 5.05732 -0.00028 0.00000 0.00065 0.00064 5.05796 R16 5.24196 -0.00010 0.00000 0.00253 0.00252 5.24449 R17 2.02954 0.00019 0.00000 0.00044 0.00043 2.02997 R18 2.03315 0.00011 0.00000 0.00017 0.00017 2.03332 R19 3.81815 0.00005 0.00000 0.00050 0.00050 3.81865 R20 4.52265 0.00000 0.00000 -0.00153 -0.00153 4.52113 R21 4.64184 0.00017 0.00000 0.00240 0.00240 4.64424 R22 5.23585 0.00003 0.00000 0.00882 0.00881 5.24466 R23 4.51972 0.00008 0.00000 0.00174 0.00174 4.52146 R24 4.64369 -0.00008 0.00000 0.00021 0.00021 4.64390 R25 2.02984 0.00001 0.00000 0.00012 0.00012 2.02996 R26 2.03351 -0.00006 0.00000 -0.00019 -0.00018 2.03333 R27 2.62562 -0.00005 0.00000 -0.00037 -0.00034 2.62528 R28 2.03302 0.00007 0.00000 0.00002 0.00002 2.03304 R29 2.62287 0.00068 0.00000 0.00276 0.00277 2.62564 R30 2.03002 -0.00005 0.00000 -0.00002 -0.00002 2.03000 R31 2.03353 -0.00020 0.00000 -0.00023 -0.00023 2.03330 A1 1.98655 -0.00003 0.00000 0.00025 0.00024 1.98679 A2 2.07628 0.00001 0.00000 -0.00163 -0.00162 2.07466 A3 2.13837 0.00001 0.00000 0.00177 0.00173 2.14010 A4 1.42831 0.00002 0.00000 0.00628 0.00629 1.43460 A5 2.07507 -0.00001 0.00000 0.00178 0.00178 2.07685 A6 1.48703 0.00004 0.00000 0.00561 0.00563 1.49266 A7 1.52470 -0.00001 0.00000 -0.00361 -0.00359 1.52112 A8 2.28621 0.00001 0.00000 0.00147 0.00145 2.28765 A9 2.22516 0.00002 0.00000 -0.00294 -0.00299 2.22217 A10 1.46031 0.00006 0.00000 0.00142 0.00142 1.46173 A11 0.76142 0.00000 0.00000 -0.00094 -0.00093 0.76048 A12 0.85943 -0.00001 0.00000 -0.00051 -0.00050 0.85893 A13 0.85098 -0.00002 0.00000 0.00014 0.00015 0.85113 A14 2.06194 0.00001 0.00000 0.00109 0.00111 2.06305 A15 2.10490 0.00007 0.00000 -0.00174 -0.00175 2.10314 A16 1.68083 0.00008 0.00000 -0.00083 -0.00085 1.67999 A17 1.86554 0.00006 0.00000 0.00088 0.00087 1.86641 A18 2.06175 -0.00007 0.00000 0.00109 0.00109 2.06283 A19 1.91445 0.00000 0.00000 -0.00348 -0.00349 1.91096 A20 1.52083 0.00001 0.00000 -0.00410 -0.00410 1.51673 A21 1.90752 -0.00006 0.00000 0.00162 0.00162 1.90914 A22 1.51287 -0.00006 0.00000 0.00171 0.00171 1.51458 A23 1.67732 0.00010 0.00000 0.00148 0.00148 1.67880 A24 1.86644 0.00005 0.00000 -0.00021 -0.00022 1.86622 A25 0.93459 0.00010 0.00000 0.00006 0.00007 0.93466 A26 1.03813 0.00009 0.00000 -0.00069 -0.00068 1.03744 A27 1.03754 0.00003 0.00000 -0.00032 -0.00031 1.03722 A28 0.95759 0.00003 0.00000 -0.00141 -0.00141 0.95618 A29 2.07620 -0.00007 0.00000 -0.00181 -0.00181 2.07439 A30 2.07660 0.00009 0.00000 0.00080 0.00080 2.07739 A31 2.22095 0.00015 0.00000 0.00086 0.00085 2.22180 A32 1.98668 -0.00008 0.00000 0.00000 -0.00001 1.98668 A33 2.14054 -0.00005 0.00000 0.00070 0.00070 2.14125 A34 1.43695 0.00001 0.00000 0.00009 0.00009 1.43703 A35 1.49528 -0.00005 0.00000 -0.00112 -0.00112 1.49415 A36 1.51805 -0.00011 0.00000 0.00079 0.00079 1.51884 A37 0.76082 -0.00007 0.00000 -0.00017 -0.00017 0.76065 A38 1.28467 0.00007 0.00000 -0.00164 -0.00165 1.28303 A39 0.76125 -0.00001 0.00000 -0.00075 -0.00075 0.76050 A40 0.85949 -0.00001 0.00000 -0.00063 -0.00062 0.85887 A41 2.13838 0.00004 0.00000 0.00133 0.00128 2.13967 A42 1.48628 0.00003 0.00000 0.00672 0.00674 1.49301 A43 0.85081 -0.00001 0.00000 0.00030 0.00031 0.85111 A44 1.42843 0.00007 0.00000 0.00575 0.00577 1.43420 A45 1.52406 0.00002 0.00000 -0.00275 -0.00272 1.52134 A46 2.22503 -0.00006 0.00000 -0.00283 -0.00288 2.22215 A47 2.28544 0.00002 0.00000 0.00251 0.00248 2.28792 A48 1.46037 -0.00002 0.00000 0.00129 0.00130 1.46166 A49 1.98671 0.00008 0.00000 0.00002 0.00002 1.98674 A50 2.07617 -0.00004 0.00000 -0.00152 -0.00152 2.07465 A51 2.07542 -0.00003 0.00000 0.00159 0.00159 2.07700 A52 1.04032 -0.00021 0.00000 -0.00297 -0.00297 1.03736 A53 1.91213 -0.00001 0.00000 -0.00057 -0.00057 1.91155 A54 1.67913 -0.00014 0.00000 -0.00038 -0.00039 1.67875 A55 0.95995 -0.00018 0.00000 -0.00381 -0.00381 0.95615 A56 1.51848 -0.00003 0.00000 -0.00113 -0.00112 1.51736 A57 1.86886 -0.00011 0.00000 -0.00261 -0.00262 1.86623 A58 1.86764 -0.00016 0.00000 -0.00124 -0.00126 1.86638 A59 1.50951 0.00012 0.00000 0.00572 0.00571 1.51522 A60 2.06227 0.00001 0.00000 0.00100 0.00101 2.06328 A61 2.10484 -0.00014 0.00000 -0.00185 -0.00186 2.10297 A62 2.06131 0.00012 0.00000 0.00172 0.00172 2.06303 A63 0.86049 -0.00019 0.00000 -0.00134 -0.00133 0.85916 A64 0.85230 -0.00015 0.00000 -0.00056 -0.00056 0.85174 A65 1.46287 0.00000 0.00000 -0.00016 -0.00016 1.46272 A66 2.28784 -0.00010 0.00000 0.00017 0.00017 2.28801 A67 1.77579 -0.00016 0.00000 0.00133 0.00132 1.77711 A68 0.76073 0.00004 0.00000 -0.00004 -0.00004 0.76069 A69 2.14240 0.00003 0.00000 -0.00141 -0.00141 2.14099 A70 1.49391 0.00012 0.00000 0.00051 0.00052 1.49443 A71 2.22046 -0.00011 0.00000 0.00131 0.00129 2.22175 A72 1.43864 0.00002 0.00000 -0.00189 -0.00188 1.43676 A73 1.51709 0.00007 0.00000 0.00192 0.00192 1.51900 A74 2.07589 0.00002 0.00000 -0.00123 -0.00122 2.07466 A75 2.07687 0.00001 0.00000 0.00043 0.00043 2.07730 A76 1.98661 -0.00001 0.00000 -0.00006 -0.00006 1.98655 D1 2.86428 -0.00002 0.00000 0.00567 0.00567 2.86995 D2 -0.63270 0.00001 0.00000 0.00730 0.00729 -0.62541 D3 -1.39689 -0.00004 0.00000 0.00749 0.00749 -1.38940 D4 -1.75420 -0.00006 0.00000 0.00859 0.00859 -1.74561 D5 0.30958 0.00004 0.00000 0.00486 0.00485 0.31444 D6 3.09579 0.00007 0.00000 0.00649 0.00647 3.10226 D7 2.33159 0.00002 0.00000 0.00668 0.00667 2.33826 D8 1.97428 0.00000 0.00000 0.00778 0.00778 1.98206 D9 -1.62629 0.00003 0.00000 0.01119 0.01117 -1.61512 D10 1.15992 0.00007 0.00000 0.01282 0.01279 1.17271 D11 0.39573 0.00002 0.00000 0.01301 0.01299 0.40871 D12 0.03841 0.00000 0.00000 0.01411 0.01409 0.05251 D13 -2.02624 -0.00001 0.00000 0.00148 0.00150 -2.02475 D14 0.75996 0.00003 0.00000 0.00311 0.00312 0.76308 D15 -0.00423 -0.00002 0.00000 0.00330 0.00331 -0.00092 D16 -0.36154 -0.00004 0.00000 0.00440 0.00442 -0.35712 D17 -3.00208 -0.00002 0.00000 -0.00630 -0.00631 -3.00839 D18 1.99798 -0.00006 0.00000 -0.01242 -0.01242 1.98556 D19 -2.14218 -0.00001 0.00000 -0.01088 -0.01089 -2.15307 D20 -0.85174 0.00003 0.00000 -0.00181 -0.00181 -0.85355 D21 -2.13487 -0.00001 0.00000 -0.00792 -0.00792 -2.14279 D22 0.00815 0.00004 0.00000 -0.00638 -0.00639 0.00177 D23 -2.54041 0.00009 0.00000 0.00837 0.00837 -2.53204 D24 2.45965 0.00004 0.00000 0.00225 0.00225 2.46190 D25 -1.68052 0.00010 0.00000 0.00379 0.00379 -1.67672 D26 2.71326 0.00008 0.00000 0.00950 0.00951 2.72277 D27 1.43013 0.00003 0.00000 0.00339 0.00339 1.43353 D28 -2.71003 0.00009 0.00000 0.00493 0.00493 -2.70510 D29 -2.01830 -0.00001 0.00000 -0.00938 -0.00939 -2.02768 D30 0.62305 0.00000 0.00000 0.00051 0.00051 0.62356 D31 -3.10250 -0.00012 0.00000 -0.00136 -0.00136 -3.10386 D32 -1.17897 -0.00007 0.00000 0.00140 0.00140 -1.17757 D33 -2.87389 0.00005 0.00000 0.00214 0.00214 -2.87175 D34 -0.31626 -0.00007 0.00000 0.00027 0.00027 -0.31599 D35 1.60727 -0.00002 0.00000 0.00303 0.00302 1.61029 D36 1.38135 0.00001 0.00000 0.00493 0.00494 1.38628 D37 -2.34421 -0.00011 0.00000 0.00306 0.00307 -2.34114 D38 -0.42068 -0.00006 0.00000 0.00582 0.00582 -0.41485 D39 1.73469 0.00004 0.00000 0.00675 0.00675 1.74144 D40 -1.99086 -0.00008 0.00000 0.00488 0.00488 -1.98599 D41 -0.06733 -0.00003 0.00000 0.00764 0.00763 -0.05970 D42 2.45718 0.00001 0.00000 0.00478 0.00478 2.46196 D43 1.42785 0.00001 0.00000 0.00566 0.00567 1.43352 D44 1.99540 -0.00001 0.00000 -0.00995 -0.00996 1.98544 D45 -2.13725 -0.00007 0.00000 -0.00540 -0.00540 -2.14265 D46 -1.68256 -0.00002 0.00000 0.00548 0.00548 -1.67709 D47 -2.71189 -0.00001 0.00000 0.00636 0.00637 -2.70552 D48 -2.14434 -0.00004 0.00000 -0.00925 -0.00926 -2.15360 D49 0.00620 -0.00010 0.00000 -0.00469 -0.00470 0.00149 D50 -2.08241 -0.00005 0.00000 0.00924 0.00924 -2.07317 D51 -3.11174 -0.00005 0.00000 0.01013 0.01013 -3.10160 D52 -2.54419 -0.00007 0.00000 -0.00549 -0.00550 -2.54969 D53 -0.39365 -0.00013 0.00000 -0.00093 -0.00094 -0.39459 D54 -2.54143 -0.00003 0.00000 0.00910 0.00911 -2.53232 D55 2.71243 -0.00002 0.00000 0.00999 0.01000 2.72243 D56 -3.00321 -0.00004 0.00000 -0.00562 -0.00563 -3.00884 D57 -0.85268 -0.00010 0.00000 -0.00107 -0.00107 -0.85375 D58 -0.91241 0.00010 0.00000 0.00781 0.00781 -0.90459 D59 1.67828 -0.00014 0.00000 -0.00251 -0.00251 1.67577 D60 2.70566 0.00008 0.00000 -0.00163 -0.00164 2.70403 D61 0.00816 0.00004 0.00000 -0.00639 -0.00639 0.00177 D62 2.16421 0.00001 0.00000 -0.00586 -0.00586 2.15835 D63 -2.46199 -0.00011 0.00000 -0.00111 -0.00111 -2.46310 D64 -1.43461 0.00011 0.00000 -0.00023 -0.00023 -1.43484 D65 2.15107 0.00007 0.00000 -0.00499 -0.00499 2.14608 D66 -1.97606 0.00004 0.00000 -0.00446 -0.00446 -1.98052 D67 2.06409 -0.00018 0.00000 0.00438 0.00439 2.06849 D68 3.09148 0.00005 0.00000 0.00527 0.00527 3.09675 D69 0.39397 0.00001 0.00000 0.00050 0.00051 0.39449 D70 2.55003 -0.00003 0.00000 0.00104 0.00104 2.55107 D71 2.52181 -0.00018 0.00000 0.00544 0.00544 2.52725 D72 -2.73400 0.00005 0.00000 0.00632 0.00632 -2.72767 D73 0.85169 0.00001 0.00000 0.00156 0.00156 0.85325 D74 3.00774 -0.00003 0.00000 0.00209 0.00209 3.00983 D75 -1.38576 -0.00009 0.00000 -0.00085 -0.00084 -1.38660 D76 2.31119 -0.00003 0.00000 0.00064 0.00064 2.31183 D77 0.55434 0.00012 0.00000 0.00172 0.00173 0.55607 D78 0.85828 0.00008 0.00000 -0.00028 -0.00028 0.85801 D79 -2.03429 -0.00011 0.00000 0.00254 0.00254 -2.03175 D80 1.18187 -0.00003 0.00000 0.00286 0.00287 1.18474 D81 1.64160 0.00005 0.00000 0.00452 0.00454 1.64614 D82 1.12488 -0.00009 0.00000 -0.00341 -0.00342 1.12146 D83 -3.09178 -0.00005 0.00000 -0.00068 -0.00068 -3.09246 D84 0.03937 0.00010 0.00000 0.01317 0.01314 0.05251 D85 -1.62264 0.00005 0.00000 0.00672 0.00671 -1.61593 D86 1.16297 0.00003 0.00000 0.00982 0.00980 1.17277 D87 -0.36057 0.00005 0.00000 0.00361 0.00361 -0.35697 D88 -2.02258 0.00000 0.00000 -0.00284 -0.00283 -2.02541 D89 0.76303 -0.00002 0.00000 0.00026 0.00026 0.76329 D90 -1.75322 0.00007 0.00000 0.00824 0.00823 -1.74499 D91 2.86796 0.00002 0.00000 0.00179 0.00179 2.86975 D92 -0.62962 0.00000 0.00000 0.00490 0.00489 -0.62473 D93 1.97449 0.00004 0.00000 0.00807 0.00805 1.98255 D94 0.31249 -0.00001 0.00000 0.00162 0.00161 0.31410 D95 3.09809 -0.00002 0.00000 0.00472 0.00471 3.10281 D96 -0.00423 -0.00002 0.00000 0.00331 0.00331 -0.00092 D97 -0.43912 0.00018 0.00000 0.00563 0.00564 -0.43348 D98 -0.42249 0.00011 0.00000 0.00754 0.00754 -0.41495 D99 1.38137 0.00008 0.00000 0.00464 0.00464 1.38601 D100 -2.34440 0.00010 0.00000 0.00304 0.00305 -2.34135 D101 0.34893 -0.00003 0.00000 0.00525 0.00524 0.35417 D102 -0.08596 0.00017 0.00000 0.00757 0.00756 -0.07840 D103 -0.06933 0.00010 0.00000 0.00947 0.00947 -0.05986 D104 1.73453 0.00007 0.00000 0.00657 0.00657 1.74110 D105 -1.99124 0.00009 0.00000 0.00497 0.00497 -1.98627 D106 -0.76385 -0.00005 0.00000 0.00009 0.00009 -0.76376 D107 -1.19874 0.00015 0.00000 0.00241 0.00241 -1.19633 D108 -1.18211 0.00008 0.00000 0.00431 0.00432 -1.17779 D109 0.62175 0.00005 0.00000 0.00141 0.00141 0.62316 D110 -3.10402 0.00007 0.00000 -0.00019 -0.00018 -3.10420 D111 2.02195 -0.00009 0.00000 0.00304 0.00304 2.02499 D112 1.58706 0.00012 0.00000 0.00537 0.00536 1.59242 D113 1.60369 0.00005 0.00000 0.00727 0.00727 1.61096 D114 -2.87563 0.00001 0.00000 0.00437 0.00437 -2.87127 D115 -0.31822 0.00004 0.00000 0.00277 0.00277 -0.31545 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.019852 0.001800 NO RMS Displacement 0.003365 0.001200 NO Predicted change in Energy=-1.335362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200483 0.571190 0.041880 2 1 0 0.265309 -0.336145 -0.295287 3 1 0 -1.269332 0.583096 -0.081458 4 6 0 0.502707 1.764836 -0.061852 5 1 0 -0.043720 2.686733 0.032723 6 6 0 1.877158 1.793136 0.137960 7 1 0 2.466282 0.957689 -0.192042 8 1 0 2.392895 2.736066 0.086508 9 6 0 -0.058924 0.175681 2.019448 10 1 0 -0.649988 1.009345 2.350467 11 1 0 -0.572352 -0.768567 2.069894 12 6 0 1.315529 0.206573 2.219221 13 1 0 1.864011 -0.714180 2.125374 14 6 0 2.016326 1.401837 2.115567 15 1 0 1.547862 2.308499 2.450948 16 1 0 3.084982 1.392889 2.240551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074197 0.000000 3 H 1.076007 1.801624 0.000000 4 C 1.389254 2.127197 2.130027 0.000000 5 H 2.121364 3.056286 2.437304 1.075836 0.000000 6 C 2.412256 2.705475 3.378275 1.389187 2.121171 7 H 2.704762 2.555180 3.755977 2.126984 3.056178 8 H 3.378505 3.756443 4.251518 2.130284 2.437708 9 C 2.021692 2.392716 2.458634 2.678180 3.201982 10 H 2.392407 3.106143 2.545493 2.778264 2.924574 11 H 2.458877 2.546124 2.634594 3.481124 4.045815 12 C 2.678069 2.778535 3.480862 2.879610 3.574847 13 H 3.202383 2.925466 4.046093 3.575279 4.425476 14 C 3.147125 3.449472 4.036434 2.676558 3.198904 15 H 3.446529 4.022547 4.162533 2.775262 2.919591 16 H 4.037775 4.167803 5.000754 3.479590 4.041945 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.075988 1.801555 0.000000 9 C 3.147153 3.446576 4.037728 0.000000 10 H 3.449055 4.022208 4.167279 1.074209 0.000000 11 H 4.036681 4.162885 5.000897 1.075992 1.801588 12 C 2.676613 2.775355 3.479586 1.389239 2.127187 13 H 3.199471 2.920324 4.042387 2.121497 3.056369 14 C 2.020745 2.392652 2.457448 2.412335 2.705264 15 H 2.392478 3.107021 2.547052 2.704970 2.555081 16 H 2.457625 2.547488 2.631162 3.378553 3.756219 11 12 13 14 15 11 H 0.000000 12 C 2.130092 0.000000 13 H 2.437601 1.075837 0.000000 14 C 3.378460 1.389430 2.121514 0.000000 15 H 3.756174 2.127385 3.056556 1.074232 0.000000 16 H 4.251718 2.130437 2.437986 1.075977 1.801485 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 -0.977385 -1.206783 -0.255700 2 1 0 -0.823719 -1.279606 -1.316352 3 1 0 -1.300830 -2.125849 0.200911 4 6 0 -1.412765 -0.000151 0.277696 5 1 0 -1.805057 0.000872 1.279459 6 6 0 -0.977492 1.205471 -0.257891 7 1 0 -0.822264 1.275573 -1.318517 8 1 0 -1.301890 2.125665 0.195716 9 6 0 0.978544 -1.205890 0.255750 10 1 0 0.824564 -1.278525 1.316382 11 1 0 1.303021 -2.124806 -0.200394 12 6 0 1.412742 0.001047 -0.277878 13 1 0 1.805624 0.002402 -1.279411 14 6 0 0.976314 1.206442 0.257910 15 1 0 0.820800 1.276552 1.318511 16 1 0 1.300006 2.126908 -0.195624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909354 4.0314684 2.4709110 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 231.7377641548 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) = -231.619321837 A.U. after 11 cycles Convg = 0.4956D-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 0.000052793 0.000081362 -0.000074379 2 1 -0.000003483 -0.000033264 0.000014090 3 1 0.000013952 -0.000039770 0.000033834 4 6 -0.000166223 -0.000088373 0.000016257 5 1 -0.000016488 -0.000000821 0.000021794 6 6 0.000127750 -0.000034237 0.000134751 7 1 0.000045937 0.000015366 -0.000013950 8 1 -0.000011695 0.000001802 0.000004516 9 6 0.000101828 0.000034597 0.000044590 10 1 -0.000017723 0.000001196 0.000000281 11 1 -0.000019909 0.000017255 -0.000052076 12 6 -0.000080084 0.000131390 0.000058679 13 1 -0.000006977 0.000007905 -0.000048849 14 6 -0.000039027 -0.000068630 -0.000152257 15 1 0.000011004 -0.000008493 0.000029078 16 1 0.000008345 -0.000017287 -0.000016358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166223 RMS 0.000059855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095156 RMS 0.000013964 Search for a saddle point. Step number 29 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 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01513 0.00178 0.00793 0.01203 0.02111 Eigenvalues --- 0.02415 0.02977 0.03068 0.03212 0.03789 Eigenvalues --- 0.03932 0.04097 0.04448 0.04652 0.04755 Eigenvalues --- 0.05150 0.05591 0.05816 0.05900 0.06264 Eigenvalues --- 0.06906 0.07633 0.07683 0.09301 0.09783 Eigenvalues --- 0.10632 0.11016 0.13485 0.21429 0.24222 Eigenvalues --- 0.24510 0.25921 0.27833 0.28165 0.28379 Eigenvalues --- 0.29543 0.30229 0.31221 0.35497 0.37176 Eigenvalues --- 0.37242 0.37288 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 R19 1 0.38830 0.28434 0.27004 0.18157 -0.17221 R5 R13 D90 D5 D3 1 0.16843 0.16471 0.15716 -0.15612 0.15442 RFO step: Lambda0=1.178631465D-07 Lambda=-9.90119383D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085053 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00001 0.00000 0.00004 0.00004 2.02998 R2 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R3 2.62531 -0.00005 0.00000 -0.00001 -0.00001 2.62530 R4 3.82044 0.00001 0.00000 -0.00117 -0.00117 3.81928 R5 4.52099 0.00001 0.00000 -0.00008 -0.00008 4.52092 R6 4.64660 -0.00002 0.00000 -0.00119 -0.00119 4.64541 R7 5.06082 -0.00002 0.00000 -0.00136 -0.00136 5.05946 R8 4.52158 0.00001 0.00000 0.00014 0.00014 4.52172 R9 5.25067 0.00000 0.00000 -0.00218 -0.00218 5.24849 R10 4.64614 -0.00001 0.00000 -0.00129 -0.00129 4.64485 R11 2.03304 0.00001 0.00000 0.00004 0.00004 2.03308 R12 2.62518 0.00010 0.00000 0.00056 0.00056 2.62575 R13 5.06103 -0.00004 0.00000 -0.00183 -0.00183 5.05919 R14 5.25016 -0.00002 0.00000 -0.00287 -0.00287 5.24729 R15 5.05796 0.00000 0.00000 0.00057 0.00056 5.05852 R16 5.24449 0.00001 0.00000 0.00189 0.00189 5.24638 R17 2.02997 0.00000 0.00000 -0.00005 -0.00005 2.02993 R18 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R19 3.81865 -0.00004 0.00000 -0.00014 -0.00014 3.81851 R20 4.52113 -0.00001 0.00000 -0.00058 -0.00058 4.52055 R21 4.64424 -0.00003 0.00000 -0.00031 -0.00031 4.64392 R22 5.24466 0.00000 0.00000 0.00306 0.00306 5.24772 R23 4.52146 -0.00001 0.00000 -0.00010 -0.00010 4.52136 R24 4.64390 -0.00001 0.00000 -0.00040 -0.00040 4.64351 R25 2.02996 0.00001 0.00000 0.00004 0.00004 2.03000 R26 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R27 2.62528 -0.00004 0.00000 0.00007 0.00007 2.62535 R28 2.03304 -0.00001 0.00000 -0.00001 -0.00001 2.03302 R29 2.62564 -0.00007 0.00000 -0.00030 -0.00029 2.62535 R30 2.03000 0.00000 0.00000 0.00001 0.00001 2.03002 R31 2.03330 0.00003 0.00000 0.00003 0.00003 2.03334 A1 1.98679 -0.00001 0.00000 -0.00004 -0.00004 1.98675 A2 2.07466 0.00002 0.00000 -0.00016 -0.00016 2.07450 A3 2.14010 -0.00001 0.00000 0.00083 0.00083 2.14093 A4 1.43460 -0.00001 0.00000 0.00137 0.00137 1.43597 A5 2.07685 0.00001 0.00000 0.00014 0.00014 2.07700 A6 1.49266 -0.00001 0.00000 0.00066 0.00066 1.49332 A7 1.52112 -0.00001 0.00000 -0.00096 -0.00096 1.52016 A8 2.28765 -0.00001 0.00000 0.00012 0.00012 2.28777 A9 2.22217 -0.00001 0.00000 -0.00025 -0.00025 2.22192 A10 1.46173 0.00000 0.00000 0.00036 0.00036 1.46209 A11 0.76048 0.00000 0.00000 0.00009 0.00009 0.76057 A12 0.85893 0.00000 0.00000 0.00015 0.00015 0.85908 A13 0.85113 0.00000 0.00000 0.00029 0.00029 0.85143 A14 2.06305 0.00000 0.00000 -0.00015 -0.00015 2.06290 A15 2.10314 -0.00001 0.00000 -0.00006 -0.00006 2.10308 A16 1.67999 0.00000 0.00000 -0.00046 -0.00046 1.67953 A17 1.86641 0.00000 0.00000 0.00003 0.00002 1.86644 A18 2.06283 0.00000 0.00000 0.00002 0.00002 2.06285 A19 1.91096 -0.00001 0.00000 -0.00131 -0.00131 1.90965 A20 1.51673 -0.00001 0.00000 -0.00149 -0.00149 1.51524 A21 1.90914 0.00000 0.00000 0.00026 0.00026 1.90941 A22 1.51458 0.00000 0.00000 0.00035 0.00035 1.51493 A23 1.67880 -0.00001 0.00000 0.00051 0.00051 1.67930 A24 1.86622 -0.00001 0.00000 0.00008 0.00007 1.86630 A25 0.93466 -0.00001 0.00000 0.00007 0.00007 0.93473 A26 1.03744 -0.00001 0.00000 -0.00001 -0.00001 1.03744 A27 1.03722 0.00000 0.00000 0.00015 0.00015 1.03737 A28 0.95618 -0.00001 0.00000 0.00004 0.00004 0.95621 A29 2.07439 0.00001 0.00000 0.00011 0.00011 2.07450 A30 2.07739 -0.00001 0.00000 -0.00009 -0.00009 2.07731 A31 2.22180 -0.00001 0.00000 0.00017 0.00017 2.22197 A32 1.98668 0.00000 0.00000 -0.00005 -0.00005 1.98663 A33 2.14125 0.00001 0.00000 -0.00004 -0.00004 2.14120 A34 1.43703 0.00000 0.00000 -0.00077 -0.00077 1.43627 A35 1.49415 0.00000 0.00000 -0.00099 -0.00098 1.49317 A36 1.51884 0.00001 0.00000 0.00057 0.00057 1.51941 A37 0.76065 0.00001 0.00000 0.00008 0.00008 0.76073 A38 1.28303 -0.00002 0.00000 -0.00095 -0.00095 1.28208 A39 0.76050 0.00000 0.00000 0.00010 0.00010 0.76060 A40 0.85887 0.00000 0.00000 0.00017 0.00018 0.85905 A41 2.13967 0.00000 0.00000 0.00067 0.00067 2.14033 A42 1.49301 -0.00002 0.00000 0.00076 0.00076 1.49378 A43 0.85111 0.00000 0.00000 0.00033 0.00033 0.85145 A44 1.43420 0.00000 0.00000 0.00120 0.00120 1.43540 A45 1.52134 -0.00002 0.00000 -0.00092 -0.00092 1.52042 A46 2.22215 0.00000 0.00000 -0.00003 -0.00003 2.22212 A47 2.28792 -0.00002 0.00000 0.00023 0.00023 2.28815 A48 1.46166 0.00001 0.00000 0.00052 0.00052 1.46218 A49 1.98674 -0.00002 0.00000 -0.00014 -0.00014 1.98660 A50 2.07465 0.00001 0.00000 -0.00015 -0.00015 2.07450 A51 2.07700 0.00001 0.00000 0.00015 0.00015 2.07715 A52 1.03736 0.00002 0.00000 0.00003 0.00003 1.03738 A53 1.91155 -0.00001 0.00000 -0.00094 -0.00094 1.91061 A54 1.67875 0.00001 0.00000 0.00039 0.00039 1.67914 A55 0.95615 0.00002 0.00000 0.00001 0.00001 0.95616 A56 1.51736 -0.00001 0.00000 -0.00108 -0.00108 1.51628 A57 1.86623 0.00001 0.00000 -0.00016 -0.00016 1.86607 A58 1.86638 0.00002 0.00000 -0.00009 -0.00009 1.86629 A59 1.51522 -0.00002 0.00000 0.00066 0.00066 1.51588 A60 2.06328 0.00000 0.00000 -0.00008 -0.00008 2.06320 A61 2.10297 0.00002 0.00000 -0.00006 -0.00006 2.10292 A62 2.06303 -0.00001 0.00000 -0.00004 -0.00004 2.06300 A63 0.85916 0.00002 0.00000 0.00008 0.00008 0.85924 A64 0.85174 0.00002 0.00000 0.00005 0.00005 0.85179 A65 1.46272 -0.00001 0.00000 -0.00029 -0.00029 1.46242 A66 2.28801 0.00001 0.00000 -0.00013 -0.00013 2.28788 A67 1.77711 0.00001 0.00000 0.00063 0.00063 1.77774 A68 0.76069 0.00000 0.00000 0.00002 0.00002 0.76071 A69 2.14099 0.00001 0.00000 -0.00043 -0.00043 2.14056 A70 1.49443 -0.00002 0.00000 -0.00090 -0.00090 1.49353 A71 2.22175 0.00001 0.00000 0.00064 0.00064 2.22239 A72 1.43676 0.00001 0.00000 -0.00106 -0.00106 1.43570 A73 1.51900 0.00000 0.00000 0.00060 0.00060 1.51961 A74 2.07466 -0.00001 0.00000 -0.00005 -0.00005 2.07461 A75 2.07730 0.00000 0.00000 -0.00009 -0.00009 2.07721 A76 1.98655 0.00000 0.00000 -0.00001 -0.00001 1.98654 D1 2.86995 0.00001 0.00000 0.00118 0.00118 2.87113 D2 -0.62541 0.00000 0.00000 0.00058 0.00058 -0.62483 D3 -1.38940 0.00001 0.00000 0.00114 0.00114 -1.38826 D4 -1.74561 0.00001 0.00000 0.00155 0.00155 -1.74406 D5 0.31444 -0.00001 0.00000 0.00130 0.00130 0.31573 D6 3.10226 -0.00001 0.00000 0.00071 0.00070 3.10296 D7 2.33826 -0.00001 0.00000 0.00126 0.00126 2.33953 D8 1.98206 -0.00001 0.00000 0.00168 0.00168 1.98373 D9 -1.61512 0.00000 0.00000 0.00284 0.00284 -1.61227 D10 1.17271 0.00000 0.00000 0.00225 0.00225 1.17496 D11 0.40871 0.00001 0.00000 0.00281 0.00281 0.41152 D12 0.05251 0.00001 0.00000 0.00322 0.00322 0.05573 D13 -2.02475 0.00001 0.00000 0.00086 0.00086 -2.02389 D14 0.76308 0.00000 0.00000 0.00026 0.00026 0.76334 D15 -0.00092 0.00001 0.00000 0.00082 0.00082 -0.00009 D16 -0.35712 0.00001 0.00000 0.00123 0.00123 -0.35589 D17 -3.00839 -0.00001 0.00000 -0.00047 -0.00047 -3.00886 D18 1.98556 0.00000 0.00000 -0.00200 -0.00200 1.98355 D19 -2.15307 -0.00002 0.00000 -0.00219 -0.00219 -2.15526 D20 -0.85355 -0.00001 0.00000 0.00014 0.00014 -0.85341 D21 -2.14279 0.00000 0.00000 -0.00140 -0.00140 -2.14419 D22 0.00177 -0.00002 0.00000 -0.00158 -0.00158 0.00018 D23 -2.53204 -0.00001 0.00000 0.00214 0.00214 -2.52990 D24 2.46190 0.00000 0.00000 0.00060 0.00060 2.46251 D25 -1.67672 -0.00002 0.00000 0.00042 0.00042 -1.67631 D26 2.72277 -0.00001 0.00000 0.00223 0.00223 2.72500 D27 1.43353 0.00000 0.00000 0.00069 0.00069 1.43422 D28 -2.70510 -0.00001 0.00000 0.00051 0.00051 -2.70460 D29 -2.02768 0.00001 0.00000 -0.00185 -0.00185 -2.02954 D30 0.62356 0.00001 0.00000 0.00107 0.00107 0.62463 D31 -3.10386 0.00000 0.00000 0.00101 0.00101 -3.10285 D32 -1.17757 0.00000 0.00000 0.00195 0.00195 -1.17562 D33 -2.87175 0.00000 0.00000 0.00044 0.00044 -2.87131 D34 -0.31599 0.00000 0.00000 0.00039 0.00039 -0.31561 D35 1.61029 0.00000 0.00000 0.00133 0.00133 1.61162 D36 1.38628 0.00002 0.00000 0.00167 0.00167 1.38795 D37 -2.34114 0.00001 0.00000 0.00161 0.00161 -2.33953 D38 -0.41485 0.00001 0.00000 0.00255 0.00256 -0.41230 D39 1.74144 0.00001 0.00000 0.00217 0.00217 1.74361 D40 -1.98599 0.00001 0.00000 0.00211 0.00211 -1.98387 D41 -0.05970 0.00001 0.00000 0.00306 0.00306 -0.05664 D42 2.46196 0.00000 0.00000 0.00079 0.00079 2.46274 D43 1.43352 0.00001 0.00000 0.00089 0.00089 1.43441 D44 1.98544 0.00000 0.00000 -0.00190 -0.00190 1.98353 D45 -2.14265 0.00001 0.00000 -0.00109 -0.00109 -2.14374 D46 -1.67709 0.00000 0.00000 0.00059 0.00059 -1.67650 D47 -2.70552 0.00000 0.00000 0.00069 0.00069 -2.70483 D48 -2.15360 -0.00001 0.00000 -0.00210 -0.00210 -2.15571 D49 0.00149 0.00000 0.00000 -0.00129 -0.00129 0.00021 D50 -2.07317 0.00000 0.00000 0.00203 0.00203 -2.07114 D51 -3.10160 0.00001 0.00000 0.00214 0.00214 -3.09946 D52 -2.54969 0.00000 0.00000 -0.00066 -0.00066 -2.55034 D53 -0.39459 0.00001 0.00000 0.00016 0.00016 -0.39443 D54 -2.53232 0.00000 0.00000 0.00216 0.00216 -2.53016 D55 2.72243 0.00000 0.00000 0.00227 0.00227 2.72470 D56 -3.00884 -0.00001 0.00000 -0.00053 -0.00053 -3.00937 D57 -0.85375 0.00001 0.00000 0.00029 0.00029 -0.85346 D58 -0.90459 -0.00002 0.00000 0.00169 0.00169 -0.90291 D59 1.67577 0.00001 0.00000 0.00060 0.00060 1.67637 D60 2.70403 -0.00001 0.00000 0.00056 0.00056 2.70459 D61 0.00177 -0.00002 0.00000 -0.00158 -0.00158 0.00018 D62 2.15835 -0.00001 0.00000 -0.00205 -0.00205 2.15630 D63 -2.46310 0.00001 0.00000 0.00031 0.00031 -2.46280 D64 -1.43484 -0.00001 0.00000 0.00027 0.00027 -1.43457 D65 2.14608 -0.00002 0.00000 -0.00188 -0.00188 2.14420 D66 -1.98052 -0.00001 0.00000 -0.00235 -0.00235 -1.98287 D67 2.06849 0.00002 0.00000 0.00212 0.00212 2.07061 D68 3.09675 0.00000 0.00000 0.00209 0.00209 3.09883 D69 0.39449 -0.00001 0.00000 -0.00006 -0.00006 0.39442 D70 2.55107 0.00000 0.00000 -0.00053 -0.00053 2.55054 D71 2.52725 0.00002 0.00000 0.00233 0.00233 2.52958 D72 -2.72767 0.00001 0.00000 0.00229 0.00229 -2.72538 D73 0.85325 0.00000 0.00000 0.00014 0.00014 0.85339 D74 3.00983 0.00000 0.00000 -0.00033 -0.00033 3.00951 D75 -1.38660 0.00000 0.00000 -0.00001 -0.00001 -1.38661 D76 2.31183 0.00001 0.00000 0.00005 0.00005 2.31188 D77 0.55607 0.00000 0.00000 0.00141 0.00141 0.55748 D78 0.85801 0.00000 0.00000 -0.00024 -0.00024 0.85777 D79 -2.03175 0.00001 0.00000 0.00178 0.00178 -2.02998 D80 1.18474 -0.00001 0.00000 0.00022 0.00022 1.18496 D81 1.64614 -0.00001 0.00000 0.00041 0.00041 1.64655 D82 1.12146 0.00000 0.00000 -0.00149 -0.00149 1.11998 D83 -3.09246 -0.00001 0.00000 -0.00137 -0.00137 -3.09384 D84 0.05251 0.00000 0.00000 0.00310 0.00310 0.05562 D85 -1.61593 0.00001 0.00000 0.00240 0.00240 -1.61353 D86 1.17277 0.00000 0.00000 0.00184 0.00184 1.17461 D87 -0.35697 0.00000 0.00000 0.00113 0.00113 -0.35583 D88 -2.02541 0.00001 0.00000 0.00043 0.00043 -2.02498 D89 0.76329 0.00000 0.00000 -0.00013 -0.00013 0.76316 D90 -1.74499 -0.00001 0.00000 0.00151 0.00151 -1.74348 D91 2.86975 0.00000 0.00000 0.00081 0.00081 2.87056 D92 -0.62473 0.00000 0.00000 0.00024 0.00024 -0.62449 D93 1.98255 -0.00002 0.00000 0.00182 0.00182 1.98436 D94 0.31410 0.00000 0.00000 0.00111 0.00111 0.31521 D95 3.10281 -0.00001 0.00000 0.00055 0.00055 3.10336 D96 -0.00092 0.00001 0.00000 0.00082 0.00082 -0.00009 D97 -0.43348 -0.00001 0.00000 0.00143 0.00143 -0.43205 D98 -0.41495 0.00001 0.00000 0.00260 0.00260 -0.41235 D99 1.38601 0.00001 0.00000 0.00148 0.00148 1.38749 D100 -2.34135 0.00000 0.00000 0.00121 0.00121 -2.34015 D101 0.35417 0.00001 0.00000 0.00132 0.00132 0.35549 D102 -0.07840 0.00000 0.00000 0.00193 0.00193 -0.07647 D103 -0.05986 0.00001 0.00000 0.00309 0.00309 -0.05677 D104 1.74110 0.00002 0.00000 0.00197 0.00197 1.74307 D105 -1.98627 0.00000 0.00000 0.00170 0.00170 -1.98457 D106 -0.76376 0.00000 0.00000 0.00050 0.00050 -0.76326 D107 -1.19633 -0.00001 0.00000 0.00111 0.00111 -1.19522 D108 -1.17779 0.00000 0.00000 0.00228 0.00228 -1.17552 D109 0.62316 0.00001 0.00000 0.00116 0.00116 0.62432 D110 -3.10420 -0.00001 0.00000 0.00089 0.00089 -3.10331 D111 2.02499 0.00000 0.00000 -0.00007 -0.00007 2.02492 D112 1.59242 -0.00002 0.00000 0.00054 0.00054 1.59296 D113 1.61096 0.00000 0.00000 0.00171 0.00171 1.61267 D114 -2.87127 0.00000 0.00000 0.00059 0.00059 -2.87068 D115 -0.31545 -0.00001 0.00000 0.00032 0.00032 -0.31513 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004060 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-4.361189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199880 0.570237 0.041921 2 1 0 0.267073 -0.336690 -0.294799 3 1 0 -1.268648 0.580948 -0.082056 4 6 0 0.502256 1.764499 -0.061789 5 1 0 -0.045042 2.685846 0.033367 6 6 0 1.876973 1.793933 0.138098 7 1 0 2.467000 0.959492 -0.192751 8 1 0 2.391711 2.737448 0.087594 9 6 0 -0.059395 0.176762 2.019338 10 1 0 -0.649607 1.011248 2.349879 11 1 0 -0.573875 -0.766874 2.070525 12 6 0 1.315101 0.206506 2.219245 13 1 0 1.862772 -0.714702 2.125220 14 6 0 2.016818 1.401020 2.115261 15 1 0 1.549440 2.308003 2.451307 16 1 0 3.085564 1.391006 2.239541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074217 0.000000 3 H 1.075987 1.801598 0.000000 4 C 1.389249 2.127111 2.130095 0.000000 5 H 2.121285 3.056278 2.437443 1.075858 0.000000 6 C 2.412468 2.705316 3.378570 1.389485 2.121466 7 H 2.705336 2.555422 3.756409 2.127300 3.056433 8 H 3.378644 3.756413 4.251764 2.130489 2.437902 9 C 2.021073 2.392791 2.457950 2.677210 3.199967 10 H 2.392366 3.106697 2.546110 2.776746 2.921644 11 H 2.458245 2.546960 2.633047 3.480325 4.043630 12 C 2.677351 2.777381 3.480222 2.879440 3.574237 13 H 3.200896 2.923293 4.044325 3.574976 4.424854 14 C 3.146853 3.448135 4.036707 2.676856 3.199425 15 H 3.447476 4.022433 4.164405 2.776264 2.920885 16 H 4.036997 4.165538 5.000517 3.479813 4.042834 6 7 8 9 10 6 C 0.000000 7 H 1.074190 0.000000 8 H 1.075977 1.801497 0.000000 9 C 3.147035 3.447996 4.036913 0.000000 10 H 3.447924 4.022547 4.165011 1.074232 0.000000 11 H 4.037160 4.165294 5.000698 1.075991 1.801524 12 C 2.677087 2.776974 3.479755 1.389275 2.127146 13 H 3.200329 2.922500 4.043395 2.121472 3.056374 14 C 2.020670 2.392599 2.457238 2.412191 2.704956 15 H 2.392170 3.106676 2.545777 2.705020 2.554931 16 H 2.457459 2.546541 2.631580 3.378409 3.756048 11 12 13 14 15 11 H 0.000000 12 C 2.130214 0.000000 13 H 2.437819 1.075830 0.000000 14 C 3.378380 1.389274 2.121346 0.000000 15 H 3.756105 2.127218 3.056347 1.074238 0.000000 16 H 4.251647 2.130257 2.437683 1.075995 1.801500 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 -0.976991 -1.206558 -0.256705 2 1 0 -0.822944 -1.278094 -1.317410 3 1 0 -1.300584 -2.126184 0.198624 4 6 0 -1.412632 -0.000511 0.277786 5 1 0 -1.804281 -0.000525 1.279824 6 6 0 -0.977596 1.205910 -0.256966 7 1 0 -0.823420 1.277328 -1.317633 8 1 0 -1.301440 2.125580 0.198070 9 6 0 0.977813 -1.205824 0.256597 10 1 0 0.823306 -1.277391 1.317247 11 1 0 1.302366 -2.125306 -0.198349 12 6 0 1.412698 0.000565 -0.277807 13 1 0 1.805378 0.001016 -1.279411 14 6 0 0.976629 1.206368 0.256952 15 1 0 0.821874 1.277540 1.317599 16 1 0 1.300210 2.126341 -0.197701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907570 4.0323640 2.4712248 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 231.7450160208 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) = -231.619322274 A.U. after 9 cycles Convg = 0.9131D-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 0.000054268 0.000054337 -0.000044552 2 1 -0.000019086 -0.000032047 0.000017773 3 1 -0.000001197 -0.000022603 0.000029896 4 6 0.000144980 -0.000010778 0.000039398 5 1 0.000007905 -0.000003430 -0.000000606 6 6 -0.000190058 -0.000034060 0.000074090 7 1 0.000034124 -0.000019134 -0.000009120 8 1 -0.000015070 0.000010680 -0.000012088 9 6 0.000064301 0.000008280 0.000041585 10 1 -0.000017986 -0.000010054 -0.000003998 11 1 -0.000003907 0.000003942 -0.000046654 12 6 -0.000083406 0.000022599 0.000016651 13 1 -0.000009890 -0.000007679 -0.000034485 14 6 0.000023758 0.000046650 -0.000079693 15 1 0.000014336 -0.000000896 0.000017186 16 1 -0.000003073 -0.000005807 -0.000005383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190058 RMS 0.000046986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104842 RMS 0.000011435 Search for a saddle point. Step number 30 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01471 0.00168 0.00694 0.01090 0.02026 Eigenvalues --- 0.02403 0.02936 0.03060 0.03206 0.03756 Eigenvalues --- 0.03890 0.04097 0.04446 0.04652 0.04752 Eigenvalues --- 0.05148 0.05580 0.05814 0.05899 0.06264 Eigenvalues --- 0.06885 0.07622 0.07682 0.09280 0.09764 Eigenvalues --- 0.10632 0.11015 0.13483 0.21664 0.24266 Eigenvalues --- 0.24614 0.25913 0.27854 0.28194 0.28382 Eigenvalues --- 0.29540 0.30258 0.31325 0.35488 0.37173 Eigenvalues --- 0.37242 0.37293 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D92 R19 1 0.38308 0.27335 0.25762 0.18394 -0.18060 D90 R5 R13 D5 D3 1 0.16606 0.16324 0.16064 -0.15745 0.15412 RFO step: Lambda0=3.067487739D-08 Lambda=-4.82044075D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038665 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R2 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R3 2.62530 -0.00001 0.00000 0.00006 0.00006 2.62536 R4 3.81928 0.00001 0.00000 -0.00112 -0.00112 3.81816 R5 4.52092 0.00000 0.00000 -0.00039 -0.00039 4.52053 R6 4.64541 -0.00001 0.00000 -0.00175 -0.00175 4.64366 R7 5.05946 -0.00003 0.00000 -0.00105 -0.00105 5.05841 R8 4.52172 0.00000 0.00000 -0.00046 -0.00046 4.52126 R9 5.24849 -0.00001 0.00000 -0.00046 -0.00046 5.24803 R10 4.64485 -0.00001 0.00000 -0.00160 -0.00160 4.64325 R11 2.03308 -0.00001 0.00000 0.00000 0.00000 2.03308 R12 2.62575 -0.00010 0.00000 -0.00074 -0.00074 2.62500 R13 5.05919 -0.00001 0.00000 -0.00088 -0.00088 5.05831 R14 5.24729 0.00000 0.00000 -0.00036 -0.00036 5.24693 R15 5.05852 -0.00004 0.00000 -0.00015 -0.00015 5.05838 R16 5.24638 -0.00001 0.00000 0.00140 0.00140 5.24777 R17 2.02993 0.00003 0.00000 0.00013 0.00013 2.03005 R18 2.03330 0.00001 0.00000 0.00005 0.00005 2.03335 R19 3.81851 -0.00001 0.00000 -0.00050 -0.00050 3.81801 R20 4.52055 0.00000 0.00000 -0.00025 -0.00025 4.52029 R21 4.64392 0.00001 0.00000 -0.00062 -0.00062 4.64331 R22 5.24772 -0.00001 0.00000 0.00116 0.00116 5.24888 R23 4.52136 0.00000 0.00000 -0.00040 -0.00040 4.52096 R24 4.64351 -0.00001 0.00000 -0.00056 -0.00056 4.64294 R25 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R26 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R27 2.62535 -0.00003 0.00000 -0.00002 -0.00002 2.62533 R28 2.03302 0.00000 0.00000 0.00004 0.00004 2.03306 R29 2.62535 0.00002 0.00000 0.00010 0.00010 2.62545 R30 2.03002 -0.00001 0.00000 0.00001 0.00001 2.03003 R31 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 1.98675 -0.00002 0.00000 -0.00015 -0.00015 1.98660 A2 2.07450 0.00002 0.00000 0.00031 0.00031 2.07481 A3 2.14093 -0.00001 0.00000 0.00031 0.00031 2.14124 A4 1.43597 -0.00001 0.00000 0.00004 0.00004 1.43602 A5 2.07700 0.00001 0.00000 -0.00013 -0.00013 2.07686 A6 1.49332 -0.00001 0.00000 -0.00043 -0.00043 1.49289 A7 1.52016 -0.00001 0.00000 -0.00039 -0.00039 1.51977 A8 2.28777 -0.00001 0.00000 -0.00024 -0.00024 2.28753 A9 2.22192 0.00000 0.00000 0.00024 0.00024 2.22216 A10 1.46209 0.00000 0.00000 0.00009 0.00009 1.46219 A11 0.76057 0.00000 0.00000 0.00020 0.00020 0.76077 A12 0.85908 0.00000 0.00000 0.00020 0.00020 0.85928 A13 0.85143 0.00000 0.00000 0.00022 0.00022 0.85165 A14 2.06290 0.00000 0.00000 -0.00026 -0.00026 2.06263 A15 2.10308 0.00000 0.00000 0.00028 0.00028 2.10336 A16 1.67953 0.00001 0.00000 -0.00010 -0.00010 1.67942 A17 1.86644 0.00001 0.00000 0.00003 0.00003 1.86646 A18 2.06285 0.00000 0.00000 -0.00022 -0.00022 2.06263 A19 1.90965 0.00000 0.00000 -0.00055 -0.00055 1.90910 A20 1.51524 0.00000 0.00000 -0.00059 -0.00059 1.51465 A21 1.90941 0.00000 0.00000 -0.00006 -0.00006 1.90935 A22 1.51493 0.00000 0.00000 0.00000 0.00000 1.51493 A23 1.67930 0.00000 0.00000 0.00024 0.00024 1.67955 A24 1.86630 0.00000 0.00000 0.00009 0.00009 1.86639 A25 0.93473 0.00000 0.00000 0.00017 0.00017 0.93490 A26 1.03744 0.00000 0.00000 0.00020 0.00020 1.03763 A27 1.03737 0.00000 0.00000 0.00025 0.00025 1.03762 A28 0.95621 0.00000 0.00000 0.00032 0.00032 0.95653 A29 2.07450 0.00001 0.00000 0.00034 0.00034 2.07484 A30 2.07731 -0.00001 0.00000 -0.00039 -0.00039 2.07691 A31 2.22197 0.00002 0.00000 0.00045 0.00045 2.22242 A32 1.98663 -0.00001 0.00000 -0.00012 -0.00012 1.98651 A33 2.14120 0.00000 0.00000 -0.00011 -0.00011 2.14109 A34 1.43627 0.00000 0.00000 -0.00068 -0.00068 1.43558 A35 1.49317 -0.00001 0.00000 -0.00069 -0.00069 1.49248 A36 1.51941 0.00000 0.00000 0.00047 0.00047 1.51989 A37 0.76073 -0.00001 0.00000 0.00008 0.00008 0.76081 A38 1.28208 -0.00001 0.00000 -0.00064 -0.00064 1.28144 A39 0.76060 0.00000 0.00000 0.00016 0.00016 0.76076 A40 0.85905 0.00001 0.00000 0.00024 0.00024 0.85929 A41 2.14033 0.00000 0.00000 0.00037 0.00037 2.14070 A42 1.49378 -0.00002 0.00000 -0.00056 -0.00056 1.49322 A43 0.85145 0.00000 0.00000 0.00020 0.00020 0.85164 A44 1.43540 0.00000 0.00000 0.00015 0.00015 1.43555 A45 1.52042 -0.00001 0.00000 -0.00045 -0.00045 1.51997 A46 2.22212 0.00000 0.00000 0.00017 0.00017 2.22229 A47 2.28815 -0.00001 0.00000 -0.00033 -0.00033 2.28782 A48 1.46218 0.00000 0.00000 0.00005 0.00005 1.46223 A49 1.98660 -0.00001 0.00000 -0.00001 -0.00001 1.98659 A50 2.07450 0.00001 0.00000 0.00017 0.00017 2.07467 A51 2.07715 0.00000 0.00000 -0.00008 -0.00008 2.07707 A52 1.03738 -0.00001 0.00000 0.00020 0.00020 1.03758 A53 1.91061 -0.00001 0.00000 -0.00093 -0.00093 1.90968 A54 1.67914 -0.00001 0.00000 0.00025 0.00025 1.67939 A55 0.95616 0.00000 0.00000 0.00044 0.00044 0.95660 A56 1.51628 -0.00001 0.00000 -0.00099 -0.00099 1.51529 A57 1.86607 0.00000 0.00000 0.00022 0.00022 1.86629 A58 1.86629 0.00000 0.00000 0.00007 0.00007 1.86636 A59 1.51588 0.00000 0.00000 -0.00027 -0.00027 1.51560 A60 2.06320 0.00000 0.00000 -0.00033 -0.00033 2.06287 A61 2.10292 0.00000 0.00000 0.00018 0.00018 2.10309 A62 2.06300 0.00000 0.00000 -0.00015 -0.00015 2.06285 A63 0.85924 -0.00001 0.00000 0.00001 0.00001 0.85924 A64 0.85179 -0.00002 0.00000 -0.00019 -0.00019 0.85160 A65 1.46242 0.00000 0.00000 -0.00024 -0.00024 1.46219 A66 2.28788 -0.00001 0.00000 -0.00033 -0.00033 2.28755 A67 1.77774 -0.00001 0.00000 0.00008 0.00008 1.77782 A68 0.76071 0.00001 0.00000 0.00009 0.00009 0.76080 A69 2.14056 0.00001 0.00000 0.00006 0.00006 2.14062 A70 1.49353 0.00000 0.00000 -0.00078 -0.00078 1.49275 A71 2.22239 -0.00001 0.00000 0.00013 0.00013 2.22252 A72 1.43570 0.00000 0.00000 -0.00052 -0.00052 1.43518 A73 1.51961 0.00001 0.00000 0.00046 0.00046 1.52007 A74 2.07461 0.00001 0.00000 0.00019 0.00019 2.07481 A75 2.07721 0.00000 0.00000 -0.00024 -0.00024 2.07697 A76 1.98654 -0.00001 0.00000 0.00000 0.00000 1.98654 D1 2.87113 0.00000 0.00000 0.00014 0.00014 2.87127 D2 -0.62483 0.00000 0.00000 -0.00055 -0.00055 -0.62538 D3 -1.38826 0.00000 0.00000 -0.00010 -0.00010 -1.38836 D4 -1.74406 0.00000 0.00000 0.00007 0.00007 -1.74399 D5 0.31573 -0.00001 0.00000 0.00014 0.00014 0.31588 D6 3.10296 -0.00001 0.00000 -0.00055 -0.00055 3.10241 D7 2.33953 -0.00001 0.00000 -0.00009 -0.00009 2.33943 D8 1.98373 -0.00001 0.00000 0.00007 0.00007 1.98380 D9 -1.61227 0.00000 0.00000 0.00067 0.00067 -1.61161 D10 1.17496 0.00000 0.00000 -0.00003 -0.00003 1.17493 D11 0.41152 0.00000 0.00000 0.00043 0.00043 0.41195 D12 0.05573 0.00000 0.00000 0.00059 0.00059 0.05632 D13 -2.02389 0.00000 0.00000 0.00043 0.00043 -2.02346 D14 0.76334 0.00000 0.00000 -0.00027 -0.00027 0.76307 D15 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00009 D16 -0.35589 0.00000 0.00000 0.00035 0.00035 -0.35554 D17 -3.00886 -0.00001 0.00000 0.00064 0.00064 -3.00821 D18 1.98355 0.00000 0.00000 0.00022 0.00022 1.98377 D19 -2.15526 0.00000 0.00000 -0.00016 -0.00016 -2.15542 D20 -0.85341 0.00000 0.00000 0.00044 0.00044 -0.85298 D21 -2.14419 0.00000 0.00000 0.00001 0.00001 -2.14417 D22 0.00018 0.00000 0.00000 -0.00036 -0.00036 -0.00018 D23 -2.52990 -0.00001 0.00000 0.00059 0.00059 -2.52931 D24 2.46251 0.00000 0.00000 0.00017 0.00017 2.46267 D25 -1.67631 0.00000 0.00000 -0.00021 -0.00021 -1.67652 D26 2.72500 0.00000 0.00000 0.00052 0.00052 2.72552 D27 1.43422 0.00000 0.00000 0.00010 0.00010 1.43432 D28 -2.70460 0.00000 0.00000 -0.00028 -0.00028 -2.70487 D29 -2.02954 0.00002 0.00000 0.00008 0.00008 -2.02946 D30 0.62463 0.00001 0.00000 0.00108 0.00108 0.62571 D31 -3.10285 -0.00001 0.00000 0.00072 0.00072 -3.10213 D32 -1.17562 -0.00001 0.00000 0.00143 0.00143 -1.17418 D33 -2.87131 0.00001 0.00000 0.00037 0.00037 -2.87094 D34 -0.31561 -0.00001 0.00000 0.00001 0.00001 -0.31560 D35 1.61162 0.00000 0.00000 0.00073 0.00073 1.61235 D36 1.38795 0.00001 0.00000 0.00096 0.00096 1.38891 D37 -2.33953 -0.00001 0.00000 0.00060 0.00060 -2.33893 D38 -0.41230 0.00000 0.00000 0.00132 0.00132 -0.41098 D39 1.74361 0.00001 0.00000 0.00110 0.00110 1.74471 D40 -1.98387 -0.00001 0.00000 0.00074 0.00074 -1.98313 D41 -0.05664 0.00000 0.00000 0.00146 0.00146 -0.05518 D42 2.46274 -0.00001 0.00000 -0.00012 -0.00012 2.46262 D43 1.43441 0.00000 0.00000 -0.00013 -0.00013 1.43429 D44 1.98353 0.00000 0.00000 -0.00002 -0.00002 1.98351 D45 -2.14374 0.00000 0.00000 -0.00024 -0.00024 -2.14398 D46 -1.67650 -0.00001 0.00000 -0.00045 -0.00045 -1.67695 D47 -2.70483 0.00000 0.00000 -0.00046 -0.00046 -2.70528 D48 -2.15571 0.00000 0.00000 -0.00035 -0.00035 -2.15606 D49 0.00021 0.00000 0.00000 -0.00057 -0.00057 -0.00036 D50 -2.07114 -0.00001 0.00000 0.00022 0.00022 -2.07091 D51 -3.09946 0.00000 0.00000 0.00021 0.00021 -3.09925 D52 -2.55034 0.00000 0.00000 0.00032 0.00032 -2.55002 D53 -0.39443 -0.00001 0.00000 0.00010 0.00010 -0.39433 D54 -2.53016 -0.00001 0.00000 0.00038 0.00038 -2.52978 D55 2.72470 0.00000 0.00000 0.00037 0.00037 2.72507 D56 -3.00937 0.00000 0.00000 0.00048 0.00048 -3.00889 D57 -0.85346 -0.00001 0.00000 0.00026 0.00026 -0.85320 D58 -0.90291 -0.00001 0.00000 0.00026 0.00026 -0.90265 D59 1.67637 -0.00001 0.00000 0.00070 0.00070 1.67707 D60 2.70459 0.00001 0.00000 0.00091 0.00091 2.70551 D61 0.00018 0.00000 0.00000 -0.00036 -0.00036 -0.00018 D62 2.15630 0.00000 0.00000 -0.00107 -0.00107 2.15523 D63 -2.46280 -0.00001 0.00000 0.00034 0.00034 -2.46246 D64 -1.43457 0.00001 0.00000 0.00055 0.00055 -1.43403 D65 2.14420 0.00000 0.00000 -0.00073 -0.00073 2.14347 D66 -1.98287 0.00000 0.00000 -0.00144 -0.00144 -1.98431 D67 2.07061 -0.00001 0.00000 0.00095 0.00095 2.07156 D68 3.09883 0.00001 0.00000 0.00117 0.00117 3.10000 D69 0.39442 0.00000 0.00000 -0.00011 -0.00011 0.39431 D70 2.55054 -0.00001 0.00000 -0.00082 -0.00082 2.54972 D71 2.52958 -0.00001 0.00000 0.00092 0.00092 2.53049 D72 -2.72538 0.00001 0.00000 0.00113 0.00113 -2.72425 D73 0.85339 0.00000 0.00000 -0.00015 -0.00015 0.85325 D74 3.00951 -0.00001 0.00000 -0.00086 -0.00086 3.00865 D75 -1.38661 -0.00002 0.00000 -0.00022 -0.00022 -1.38684 D76 2.31188 0.00000 0.00000 0.00021 0.00021 2.31209 D77 0.55748 0.00002 0.00000 0.00127 0.00127 0.55876 D78 0.85777 0.00000 0.00000 -0.00002 -0.00002 0.85775 D79 -2.02998 -0.00001 0.00000 0.00100 0.00100 -2.02898 D80 1.18496 -0.00001 0.00000 -0.00029 -0.00029 1.18467 D81 1.64655 0.00000 0.00000 -0.00026 -0.00026 1.64629 D82 1.11998 -0.00001 0.00000 -0.00087 -0.00087 1.11911 D83 -3.09384 -0.00002 0.00000 -0.00129 -0.00129 -3.09513 D84 0.05562 0.00000 0.00000 0.00073 0.00073 0.05634 D85 -1.61353 0.00001 0.00000 0.00113 0.00113 -1.61240 D86 1.17461 0.00000 0.00000 0.00015 0.00015 1.17476 D87 -0.35583 0.00000 0.00000 0.00049 0.00049 -0.35534 D88 -2.02498 0.00001 0.00000 0.00089 0.00089 -2.02409 D89 0.76316 0.00000 0.00000 -0.00008 -0.00008 0.76308 D90 -1.74348 0.00000 0.00000 0.00023 0.00023 -1.74325 D91 2.87056 0.00001 0.00000 0.00063 0.00063 2.87119 D92 -0.62449 0.00000 0.00000 -0.00034 -0.00034 -0.62483 D93 1.98436 -0.00002 0.00000 0.00009 0.00009 1.98445 D94 0.31521 -0.00001 0.00000 0.00049 0.00049 0.31571 D95 3.10336 -0.00001 0.00000 -0.00048 -0.00048 3.10288 D96 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00009 D97 -0.43205 0.00002 0.00000 0.00067 0.00067 -0.43138 D98 -0.41235 0.00002 0.00000 0.00141 0.00141 -0.41094 D99 1.38749 0.00002 0.00000 0.00092 0.00092 1.38841 D100 -2.34015 0.00001 0.00000 0.00083 0.00083 -2.33931 D101 0.35549 0.00000 0.00000 0.00029 0.00029 0.35577 D102 -0.07647 0.00002 0.00000 0.00077 0.00077 -0.07570 D103 -0.05677 0.00002 0.00000 0.00151 0.00151 -0.05526 D104 1.74307 0.00002 0.00000 0.00102 0.00102 1.74409 D105 -1.98457 0.00001 0.00000 0.00093 0.00093 -1.98364 D106 -0.76326 -0.00001 0.00000 0.00019 0.00019 -0.76307 D107 -1.19522 0.00001 0.00000 0.00067 0.00067 -1.19454 D108 -1.17552 0.00001 0.00000 0.00141 0.00141 -1.17410 D109 0.62432 0.00001 0.00000 0.00092 0.00092 0.62525 D110 -3.10331 0.00000 0.00000 0.00083 0.00084 -3.10248 D111 2.02492 -0.00001 0.00000 -0.00082 -0.00082 2.02410 D112 1.59296 0.00000 0.00000 -0.00034 -0.00034 1.59263 D113 1.61267 0.00000 0.00000 0.00040 0.00040 1.61307 D114 -2.87068 0.00000 0.00000 -0.00009 -0.00009 -2.87077 D115 -0.31513 0.00000 0.00000 -0.00018 -0.00018 -0.31531 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001920 0.001800 NO RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.256476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199559 0.569768 0.042145 2 1 0 0.267141 -0.337372 -0.294409 3 1 0 -1.268351 0.580530 -0.081708 4 6 0 0.502500 1.764085 -0.061865 5 1 0 -0.045063 2.685265 0.033386 6 6 0 1.876758 1.794128 0.138349 7 1 0 2.467656 0.960306 -0.192723 8 1 0 2.390701 2.738121 0.088113 9 6 0 -0.059651 0.177203 2.019180 10 1 0 -0.649928 1.011707 2.349587 11 1 0 -0.574208 -0.766396 2.070132 12 6 0 1.314804 0.206698 2.219328 13 1 0 1.862121 -0.714683 2.124707 14 6 0 2.017047 1.400948 2.115156 15 1 0 1.550457 2.308200 2.451592 16 1 0 3.085834 1.390170 2.238933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.075997 1.801533 0.000000 4 C 1.389280 2.127344 2.130049 0.000000 5 H 2.121149 3.056347 2.437127 1.075858 0.000000 6 C 2.412345 2.705815 3.378307 1.389091 2.120977 7 H 2.705868 2.556672 3.756900 2.127210 3.056202 8 H 3.378361 3.756925 4.251200 2.129916 2.436953 9 C 2.020482 2.392546 2.457103 2.676744 3.199057 10 H 2.392161 3.106726 2.545497 2.776556 2.920864 11 H 2.457321 2.546171 2.631816 3.479662 4.042560 12 C 2.676797 2.777136 3.479540 2.879085 3.573636 13 H 3.199594 2.922062 4.042981 3.574068 4.423870 14 C 3.146678 3.448179 4.036476 2.676779 3.199303 15 H 3.448208 4.023242 4.165108 2.777002 2.921572 16 H 4.036428 4.165004 4.999982 3.479526 4.042800 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076004 1.801505 0.000000 9 C 3.146690 3.448630 4.036279 0.000000 10 H 3.447594 4.023097 4.164156 1.074240 0.000000 11 H 4.036745 4.165927 5.000073 1.075985 1.801522 12 C 2.676976 2.777585 3.479617 1.389265 2.127247 13 H 3.199995 2.922797 4.043386 2.121275 3.056368 14 C 2.020406 2.392389 2.456940 2.412352 2.705406 15 H 2.392037 3.106522 2.544971 2.705656 2.555972 16 H 2.457133 2.545561 2.631769 3.378411 3.756514 11 12 13 14 15 11 H 0.000000 12 C 2.130150 0.000000 13 H 2.437489 1.075850 0.000000 14 C 3.378464 1.389327 2.121318 0.000000 15 H 3.756708 2.127390 3.056438 1.074245 0.000000 16 H 4.251492 2.130150 2.437402 1.075985 1.801496 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 -0.976469 -1.206629 -0.256913 2 1 0 -0.822367 -1.278532 -1.317602 3 1 0 -1.299817 -2.126252 0.198621 4 6 0 -1.412477 -0.000648 0.277507 5 1 0 -1.803898 -0.000952 1.279635 6 6 0 -0.977684 1.205715 -0.256552 7 1 0 -0.823931 1.278139 -1.317279 8 1 0 -1.301675 2.124948 0.199327 9 6 0 0.977581 -1.205701 0.256932 10 1 0 0.823080 -1.277271 1.317592 11 1 0 1.301936 -2.125234 -0.198040 12 6 0 1.412574 0.000551 -0.277666 13 1 0 1.804591 0.000566 -1.279552 14 6 0 0.976484 1.206650 0.256544 15 1 0 0.822252 1.278700 1.317215 16 1 0 1.299770 2.126258 -0.199033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907745 4.0336682 2.4716154 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 231.7602490214 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) = -231.619322387 A.U. after 9 cycles Convg = 0.4041D-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 -0.000011609 0.000017535 -0.000010350 2 1 0.000003393 -0.000008040 0.000011516 3 1 0.000002318 -0.000019480 -0.000004355 4 6 -0.000163706 0.000014146 0.000046692 5 1 -0.000009902 0.000000871 -0.000016394 6 6 0.000171668 -0.000003604 -0.000017131 7 1 -0.000003653 -0.000000366 0.000020940 8 1 0.000011229 -0.000012735 -0.000009786 9 6 0.000007790 0.000010043 -0.000012978 10 1 -0.000007321 -0.000009543 0.000007656 11 1 -0.000008092 -0.000000281 -0.000009469 12 6 0.000029985 0.000059452 -0.000020619 13 1 -0.000000700 0.000002708 -0.000002585 14 6 -0.000025168 -0.000049571 0.000007630 15 1 -0.000002453 -0.000009468 0.000005935 16 1 0.000006223 0.000008335 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171668 RMS 0.000038265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106048 RMS 0.000010077 Search for a saddle point. Step number 31 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01559 0.00088 0.00763 0.01060 0.01978 Eigenvalues --- 0.02400 0.02932 0.03052 0.03207 0.03727 Eigenvalues --- 0.03879 0.04099 0.04446 0.04653 0.04746 Eigenvalues --- 0.05148 0.05573 0.05811 0.05898 0.06264 Eigenvalues --- 0.06868 0.07617 0.07682 0.09272 0.09752 Eigenvalues --- 0.10632 0.11014 0.13479 0.22052 0.24288 Eigenvalues --- 0.24802 0.25914 0.27871 0.28223 0.28384 Eigenvalues --- 0.29543 0.30283 0.31486 0.35489 0.37175 Eigenvalues --- 0.37242 0.37302 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R19 D92 1 0.37758 0.26595 0.25065 -0.19205 0.18433 D90 D5 R13 R5 D3 1 0.16700 -0.15819 0.15584 0.15571 0.15355 RFO step: Lambda0=2.157042401D-10 Lambda=-1.18626297D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007997 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62536 0.00000 0.00000 -0.00001 -0.00001 2.62535 R4 3.81816 0.00000 0.00000 -0.00005 -0.00005 3.81810 R5 4.52053 0.00000 0.00000 -0.00010 -0.00010 4.52043 R6 4.64366 -0.00001 0.00000 0.00003 0.00003 4.64369 R7 5.05841 0.00001 0.00000 0.00005 0.00005 5.05847 R8 4.52126 0.00000 0.00000 -0.00016 -0.00016 4.52110 R9 5.24803 0.00001 0.00000 -0.00008 -0.00008 5.24795 R10 4.64325 0.00000 0.00000 0.00004 0.00004 4.64329 R11 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R12 2.62500 0.00011 0.00000 0.00040 0.00040 2.62541 R13 5.05831 -0.00001 0.00000 -0.00007 -0.00007 5.05824 R14 5.24693 0.00000 0.00000 -0.00006 -0.00006 5.24687 R15 5.05838 0.00003 0.00000 -0.00002 -0.00002 5.05836 R16 5.24777 0.00001 0.00000 -0.00034 -0.00034 5.24743 R17 2.03005 -0.00001 0.00000 -0.00005 -0.00005 2.03000 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 3.81801 0.00000 0.00000 0.00000 0.00000 3.81802 R20 4.52029 0.00000 0.00000 -0.00001 -0.00001 4.52029 R21 4.64331 -0.00001 0.00000 -0.00003 -0.00003 4.64328 R22 5.24888 0.00000 0.00000 -0.00039 -0.00039 5.24849 R23 4.52096 -0.00001 0.00000 -0.00008 -0.00008 4.52088 R24 4.64294 0.00001 0.00000 0.00009 0.00009 4.64303 R25 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R26 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R27 2.62533 0.00001 0.00000 0.00002 0.00002 2.62535 R28 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R29 2.62545 -0.00004 0.00000 -0.00012 -0.00012 2.62533 R30 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R31 2.03332 0.00002 0.00000 0.00002 0.00002 2.03334 A1 1.98660 0.00000 0.00000 -0.00002 -0.00002 1.98657 A2 2.07481 0.00000 0.00000 -0.00006 -0.00006 2.07476 A3 2.14124 0.00000 0.00000 -0.00005 -0.00005 2.14119 A4 1.43602 0.00000 0.00000 -0.00003 -0.00003 1.43598 A5 2.07686 0.00000 0.00000 0.00009 0.00009 2.07695 A6 1.49289 0.00000 0.00000 0.00006 0.00006 1.49295 A7 1.51977 0.00000 0.00000 0.00002 0.00002 1.51979 A8 2.28753 0.00000 0.00000 0.00005 0.00005 2.28758 A9 2.22216 0.00000 0.00000 -0.00001 -0.00001 2.22215 A10 1.46219 0.00000 0.00000 -0.00003 -0.00003 1.46216 A11 0.76077 0.00000 0.00000 -0.00001 -0.00001 0.76076 A12 0.85928 0.00000 0.00000 0.00001 0.00001 0.85929 A13 0.85165 0.00000 0.00000 0.00000 0.00000 0.85165 A14 2.06263 0.00000 0.00000 0.00007 0.00007 2.06270 A15 2.10336 -0.00001 0.00000 -0.00010 -0.00010 2.10326 A16 1.67942 0.00000 0.00000 0.00001 0.00001 1.67943 A17 1.86646 0.00000 0.00000 0.00000 0.00000 1.86647 A18 2.06263 0.00001 0.00000 0.00010 0.00010 2.06273 A19 1.90910 0.00000 0.00000 0.00014 0.00014 1.90924 A20 1.51465 0.00000 0.00000 0.00013 0.00013 1.51478 A21 1.90935 0.00001 0.00000 0.00007 0.00007 1.90942 A22 1.51493 0.00001 0.00000 0.00005 0.00005 1.51499 A23 1.67955 0.00000 0.00000 -0.00003 -0.00003 1.67951 A24 1.86639 0.00000 0.00000 0.00004 0.00004 1.86642 A25 0.93490 0.00000 0.00000 -0.00001 -0.00001 0.93489 A26 1.03763 -0.00001 0.00000 0.00000 0.00000 1.03763 A27 1.03762 0.00000 0.00000 0.00001 0.00001 1.03763 A28 0.95653 0.00000 0.00000 0.00000 0.00000 0.95653 A29 2.07484 0.00000 0.00000 -0.00002 -0.00002 2.07482 A30 2.07691 0.00000 0.00000 0.00009 0.00009 2.07700 A31 2.22242 -0.00001 0.00000 -0.00014 -0.00014 2.22228 A32 1.98651 0.00001 0.00000 0.00001 0.00001 1.98652 A33 2.14109 0.00000 0.00000 -0.00001 -0.00001 2.14108 A34 1.43558 0.00000 0.00000 0.00009 0.00009 1.43567 A35 1.49248 0.00001 0.00000 0.00017 0.00017 1.49265 A36 1.51989 0.00001 0.00000 -0.00008 -0.00008 1.51981 A37 0.76081 0.00001 0.00000 0.00000 0.00000 0.76081 A38 1.28144 0.00000 0.00000 0.00014 0.00014 1.28158 A39 0.76076 0.00000 0.00000 0.00000 0.00000 0.76076 A40 0.85929 0.00000 0.00000 0.00000 0.00000 0.85929 A41 2.14070 0.00000 0.00000 -0.00001 -0.00001 2.14069 A42 1.49322 0.00000 0.00000 0.00005 0.00005 1.49327 A43 0.85164 0.00000 0.00000 0.00002 0.00002 0.85167 A44 1.43555 0.00000 0.00000 -0.00001 -0.00001 1.43554 A45 1.51997 0.00000 0.00000 0.00001 0.00001 1.51998 A46 2.22229 0.00000 0.00000 0.00003 0.00003 2.22232 A47 2.28782 0.00000 0.00000 0.00005 0.00005 2.28787 A48 1.46223 0.00000 0.00000 0.00001 0.00001 1.46224 A49 1.98659 -0.00001 0.00000 -0.00006 -0.00006 1.98653 A50 2.07467 0.00000 0.00000 0.00001 0.00001 2.07468 A51 2.07707 0.00000 0.00000 0.00001 0.00001 2.07708 A52 1.03758 0.00002 0.00000 0.00004 0.00004 1.03762 A53 1.90968 0.00000 0.00000 0.00013 0.00013 1.90981 A54 1.67939 0.00001 0.00000 0.00000 0.00000 1.67939 A55 0.95660 0.00001 0.00000 -0.00003 -0.00003 0.95656 A56 1.51529 0.00000 0.00000 0.00013 0.00013 1.51542 A57 1.86629 0.00001 0.00000 0.00000 0.00000 1.86629 A58 1.86636 0.00001 0.00000 0.00001 0.00001 1.86637 A59 1.51560 -0.00001 0.00000 -0.00001 -0.00001 1.51559 A60 2.06287 0.00000 0.00000 0.00002 0.00002 2.06289 A61 2.10309 0.00001 0.00000 0.00001 0.00001 2.10310 A62 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 A63 0.85924 0.00002 0.00000 0.00008 0.00008 0.85932 A64 0.85160 0.00002 0.00000 0.00010 0.00010 0.85170 A65 1.46219 -0.00001 0.00000 0.00002 0.00002 1.46220 A66 2.28755 0.00001 0.00000 0.00009 0.00009 2.28764 A67 1.77782 0.00001 0.00000 0.00000 0.00000 1.77781 A68 0.76080 0.00000 0.00000 -0.00001 -0.00001 0.76078 A69 2.14062 0.00000 0.00000 0.00002 0.00002 2.14064 A70 1.49275 -0.00001 0.00000 0.00011 0.00011 1.49286 A71 2.22252 0.00001 0.00000 -0.00001 -0.00001 2.22250 A72 1.43518 0.00001 0.00000 0.00012 0.00012 1.43530 A73 1.52007 -0.00001 0.00000 -0.00014 -0.00014 1.51993 A74 2.07481 -0.00001 0.00000 -0.00004 -0.00004 2.07476 A75 2.07697 0.00000 0.00000 0.00008 0.00008 2.07705 A76 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 D1 2.87127 0.00000 0.00000 -0.00004 -0.00004 2.87123 D2 -0.62538 0.00000 0.00000 0.00017 0.00017 -0.62521 D3 -1.38836 0.00001 0.00000 0.00007 0.00007 -1.38829 D4 -1.74399 0.00001 0.00000 0.00005 0.00005 -1.74395 D5 0.31588 0.00000 0.00000 -0.00004 -0.00004 0.31584 D6 3.10241 0.00000 0.00000 0.00017 0.00017 3.10258 D7 2.33943 0.00000 0.00000 0.00007 0.00007 2.33950 D8 1.98380 0.00000 0.00000 0.00004 0.00004 1.98384 D9 -1.61161 0.00000 0.00000 -0.00015 -0.00015 -1.61176 D10 1.17493 0.00000 0.00000 0.00006 0.00006 1.17499 D11 0.41195 0.00000 0.00000 -0.00004 -0.00004 0.41191 D12 0.05632 0.00000 0.00000 -0.00006 -0.00006 0.05625 D13 -2.02346 0.00000 0.00000 -0.00012 -0.00012 -2.02358 D14 0.76307 0.00000 0.00000 0.00009 0.00009 0.76316 D15 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D16 -0.35554 0.00000 0.00000 -0.00003 -0.00003 -0.35557 D17 -3.00821 -0.00001 0.00000 -0.00025 -0.00025 -3.00846 D18 1.98377 0.00000 0.00000 -0.00015 -0.00015 1.98362 D19 -2.15542 -0.00001 0.00000 -0.00010 -0.00010 -2.15552 D20 -0.85298 0.00000 0.00000 -0.00013 -0.00013 -0.85310 D21 -2.14417 0.00000 0.00000 -0.00004 -0.00004 -2.14421 D22 -0.00018 -0.00001 0.00000 0.00002 0.00002 -0.00016 D23 -2.52931 -0.00001 0.00000 -0.00017 -0.00017 -2.52948 D24 2.46267 0.00000 0.00000 -0.00008 -0.00008 2.46260 D25 -1.67652 -0.00001 0.00000 -0.00002 -0.00002 -1.67654 D26 2.72552 0.00000 0.00000 -0.00016 -0.00016 2.72536 D27 1.43432 0.00000 0.00000 -0.00006 -0.00006 1.43425 D28 -2.70487 -0.00001 0.00000 -0.00001 -0.00001 -2.70488 D29 -2.02946 0.00000 0.00000 -0.00004 -0.00004 -2.02950 D30 0.62571 -0.00001 0.00000 -0.00032 -0.00032 0.62539 D31 -3.10213 0.00000 0.00000 -0.00018 -0.00018 -3.10231 D32 -1.17418 0.00000 0.00000 -0.00033 -0.00033 -1.17451 D33 -2.87094 0.00000 0.00000 -0.00011 -0.00011 -2.87106 D34 -0.31560 0.00001 0.00000 0.00003 0.00003 -0.31557 D35 1.61235 0.00000 0.00000 -0.00012 -0.00012 1.61223 D36 1.38891 -0.00001 0.00000 -0.00029 -0.00029 1.38862 D37 -2.33893 0.00001 0.00000 -0.00016 -0.00016 -2.33908 D38 -0.41098 0.00000 0.00000 -0.00031 -0.00031 -0.41129 D39 1.74471 -0.00001 0.00000 -0.00033 -0.00033 1.74438 D40 -1.98313 0.00000 0.00000 -0.00019 -0.00019 -1.98332 D41 -0.05518 0.00000 0.00000 -0.00034 -0.00034 -0.05552 D42 2.46262 0.00000 0.00000 0.00002 0.00002 2.46265 D43 1.43429 0.00000 0.00000 0.00004 0.00004 1.43432 D44 1.98351 0.00000 0.00000 -0.00001 -0.00001 1.98350 D45 -2.14398 0.00000 0.00000 0.00004 0.00004 -2.14394 D46 -1.67695 0.00001 0.00000 0.00017 0.00017 -1.67678 D47 -2.70528 0.00001 0.00000 0.00018 0.00018 -2.70510 D48 -2.15606 0.00000 0.00000 0.00013 0.00013 -2.15592 D49 -0.00036 0.00001 0.00000 0.00018 0.00018 -0.00018 D50 -2.07091 0.00001 0.00000 0.00001 0.00001 -2.07090 D51 -3.09925 0.00001 0.00000 0.00003 0.00003 -3.09922 D52 -2.55002 0.00000 0.00000 -0.00002 -0.00002 -2.55004 D53 -0.39433 0.00001 0.00000 0.00003 0.00003 -0.39430 D54 -2.52978 0.00001 0.00000 -0.00001 -0.00001 -2.52979 D55 2.72507 0.00001 0.00000 0.00000 0.00000 2.72507 D56 -3.00889 0.00000 0.00000 -0.00004 -0.00004 -3.00893 D57 -0.85320 0.00001 0.00000 0.00001 0.00001 -0.85319 D58 -0.90265 0.00000 0.00000 -0.00006 -0.00006 -0.90271 D59 1.67707 0.00001 0.00000 -0.00016 -0.00016 1.67691 D60 2.70551 -0.00001 0.00000 -0.00027 -0.00027 2.70524 D61 -0.00018 -0.00001 0.00000 0.00002 0.00002 -0.00016 D62 2.15523 0.00000 0.00000 0.00019 0.00019 2.15541 D63 -2.46246 0.00001 0.00000 -0.00006 -0.00006 -2.46252 D64 -1.43403 -0.00001 0.00000 -0.00017 -0.00017 -1.43419 D65 2.14347 0.00000 0.00000 0.00012 0.00012 2.14359 D66 -1.98431 0.00000 0.00000 0.00029 0.00029 -1.98402 D67 2.07156 0.00001 0.00000 -0.00019 -0.00019 2.07137 D68 3.10000 -0.00001 0.00000 -0.00029 -0.00029 3.09971 D69 0.39431 0.00000 0.00000 -0.00001 -0.00001 0.39430 D70 2.54972 0.00000 0.00000 0.00016 0.00016 2.54988 D71 2.53049 0.00001 0.00000 -0.00019 -0.00019 2.53031 D72 -2.72425 -0.00001 0.00000 -0.00029 -0.00029 -2.72455 D73 0.85325 0.00000 0.00000 -0.00001 -0.00001 0.85324 D74 3.00865 0.00000 0.00000 0.00016 0.00016 3.00881 D75 -1.38684 0.00001 0.00000 0.00013 0.00013 -1.38670 D76 2.31209 0.00001 0.00000 -0.00002 -0.00002 2.31207 D77 0.55876 -0.00001 0.00000 -0.00024 -0.00024 0.55851 D78 0.85775 0.00000 0.00000 0.00002 0.00002 0.85778 D79 -2.02898 0.00000 0.00000 -0.00017 -0.00017 -2.02914 D80 1.18467 0.00001 0.00000 0.00005 0.00005 1.18472 D81 1.64629 0.00000 0.00000 0.00004 0.00004 1.64633 D82 1.11911 0.00001 0.00000 0.00019 0.00019 1.11930 D83 -3.09513 0.00001 0.00000 0.00021 0.00021 -3.09492 D84 0.05634 0.00000 0.00000 -0.00013 -0.00013 0.05621 D85 -1.61240 0.00000 0.00000 -0.00012 -0.00012 -1.61253 D86 1.17476 0.00000 0.00000 -0.00001 -0.00001 1.17475 D87 -0.35534 0.00000 0.00000 -0.00015 -0.00015 -0.35549 D88 -2.02409 0.00000 0.00000 -0.00014 -0.00014 -2.02423 D89 0.76308 0.00000 0.00000 -0.00003 -0.00003 0.76305 D90 -1.74325 -0.00001 0.00000 -0.00015 -0.00015 -1.74340 D91 2.87119 -0.00001 0.00000 -0.00015 -0.00015 2.87104 D92 -0.62483 0.00000 0.00000 -0.00004 -0.00004 -0.62486 D93 1.98445 0.00000 0.00000 -0.00007 -0.00007 1.98438 D94 0.31571 0.00000 0.00000 -0.00007 -0.00007 0.31564 D95 3.10288 0.00000 0.00000 0.00004 0.00004 3.10292 D96 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D97 -0.43138 -0.00002 0.00000 -0.00016 -0.00016 -0.43154 D98 -0.41094 -0.00001 0.00000 -0.00031 -0.00031 -0.41124 D99 1.38841 -0.00001 0.00000 -0.00018 -0.00018 1.38823 D100 -2.33931 -0.00001 0.00000 -0.00016 -0.00016 -2.33948 D101 0.35577 0.00001 0.00000 0.00000 0.00000 0.35577 D102 -0.07570 -0.00001 0.00000 -0.00016 -0.00016 -0.07586 D103 -0.05526 -0.00001 0.00000 -0.00030 -0.00030 -0.05556 D104 1.74409 0.00000 0.00000 -0.00018 -0.00018 1.74391 D105 -1.98364 -0.00001 0.00000 -0.00016 -0.00016 -1.98379 D106 -0.76307 0.00000 0.00000 0.00004 0.00004 -0.76303 D107 -1.19454 -0.00001 0.00000 -0.00011 -0.00011 -1.19466 D108 -1.17410 -0.00001 0.00000 -0.00026 -0.00026 -1.17436 D109 0.62525 -0.00001 0.00000 -0.00014 -0.00014 0.62511 D110 -3.10248 -0.00001 0.00000 -0.00011 -0.00011 -3.10259 D111 2.02410 0.00001 0.00000 0.00015 0.00015 2.02425 D112 1.59263 -0.00001 0.00000 0.00000 0.00000 1.59263 D113 1.61307 -0.00001 0.00000 -0.00015 -0.00015 1.61292 D114 -2.87077 0.00000 0.00000 -0.00002 -0.00002 -2.87079 D115 -0.31531 0.00000 0.00000 0.00000 0.00000 -0.31531 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.920452D-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) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3891 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7766 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,15) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R20 R(6,15) 2.392 -DE/DX = 0.0 ! ! R21 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R22 R(7,12) 2.7776 -DE/DX = 0.0 ! ! R23 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R24 R(8,14) 2.4569 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,11) 1.076 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8237 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.878 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6838 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2776 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9955 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5363 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0762 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0659 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3205 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7772 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5889 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2333 -DE/DX = 0.0 ! ! A13 A(11,1,12) 48.7957 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1802 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5138 -DE/DX = 0.0 ! ! A16 A(1,4,14) 96.2239 -DE/DX = 0.0 ! ! A17 A(1,4,15) 106.9405 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1799 -DE/DX = 0.0 ! ! A19 A(5,4,9) 109.3834 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.7828 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3978 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.7993 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2309 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9361 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5657 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.452 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.4512 -DE/DX = 0.0 ! ! A28 A(10,4,15) 54.8052 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.8797 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.9984 -DE/DX = 0.0 ! ! A31 A(4,6,16) 127.3351 -DE/DX = 0.0 ! ! A32 A(7,6,8) 113.8186 -DE/DX = 0.0 ! ! A33 A(7,6,15) 122.6754 -DE/DX = 0.0 ! ! A34 A(7,6,16) 82.2528 -DE/DX = 0.0 ! ! A35 A(8,6,15) 85.5127 -DE/DX = 0.0 ! ! A36 A(8,6,16) 87.0831 -DE/DX = 0.0 ! ! A37 A(15,6,16) 43.5912 -DE/DX = 0.0 ! ! A38 A(6,7,12) 73.4209 -DE/DX = 0.0 ! ! A39 A(2,9,3) 43.5881 -DE/DX = 0.0 ! ! A40 A(2,9,4) 49.2335 -DE/DX = 0.0 ! ! A41 A(2,9,10) 122.6531 -DE/DX = 0.0 ! ! A42 A(2,9,11) 85.555 -DE/DX = 0.0 ! ! A43 A(3,9,4) 48.7956 -DE/DX = 0.0 ! ! A44 A(3,9,10) 82.251 -DE/DX = 0.0 ! ! A45 A(3,9,11) 87.0878 -DE/DX = 0.0 ! ! A46 A(3,9,12) 127.3277 -DE/DX = 0.0 ! ! A47 A(4,9,11) 131.0826 -DE/DX = 0.0 ! ! A48 A(4,9,12) 83.7795 -DE/DX = 0.0 ! ! A49 A(10,9,11) 113.8232 -DE/DX = 0.0 ! ! A50 A(10,9,12) 118.8698 -DE/DX = 0.0 ! ! A51 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A52 A(1,12,7) 59.4491 -DE/DX = 0.0 ! ! A53 A(1,12,13) 109.4166 -DE/DX = 0.0 ! ! A54 A(1,12,14) 96.2219 -DE/DX = 0.0 ! ! A55 A(2,12,7) 54.8091 -DE/DX = 0.0 ! ! A56 A(2,12,13) 86.8199 -DE/DX = 0.0 ! ! A57 A(2,12,14) 106.9307 -DE/DX = 0.0 ! ! A58 A(7,12,9) 106.9348 -DE/DX = 0.0 ! ! A59 A(7,12,13) 86.8377 -DE/DX = 0.0 ! ! A60 A(9,12,13) 118.1937 -DE/DX = 0.0 ! ! A61 A(9,12,14) 120.4984 -DE/DX = 0.0 ! ! A62 A(13,12,14) 118.1925 -DE/DX = 0.0 ! ! A63 A(4,14,7) 49.2309 -DE/DX = 0.0 ! ! A64 A(4,14,8) 48.7932 -DE/DX = 0.0 ! ! A65 A(4,14,12) 83.7771 -DE/DX = 0.0 ! ! A66 A(4,14,16) 131.0671 -DE/DX = 0.0 ! ! A67 A(6,14,12) 101.8614 -DE/DX = 0.0 ! ! A68 A(7,14,8) 43.5904 -DE/DX = 0.0 ! ! A69 A(7,14,15) 122.6484 -DE/DX = 0.0 ! ! A70 A(7,14,16) 85.5285 -DE/DX = 0.0 ! ! A71 A(8,14,12) 127.3409 -DE/DX = 0.0 ! ! A72 A(8,14,15) 82.2298 -DE/DX = 0.0 ! ! A73 A(8,14,16) 87.0936 -DE/DX = 0.0 ! ! A74 A(12,14,15) 118.8777 -DE/DX = 0.0 ! ! A75 A(12,14,16) 119.0019 -DE/DX = 0.0 ! ! A76 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5118 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8317 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5471 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) -99.9234 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0985 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7551 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0396 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) 113.6633 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3382 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.3184 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.6029 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) 3.2266 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -115.9358 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 43.7208 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) 0.0053 -DE/DX = 0.0 ! ! D16 D(12,1,4,15) -20.3709 -DE/DX = 0.0 ! ! D17 D(3,1,12,7) -172.358 -DE/DX = 0.0 ! ! D18 D(3,1,12,13) 113.6618 -DE/DX = 0.0 ! ! D19 D(3,1,12,14) -123.4964 -DE/DX = 0.0 ! ! D20 D(4,1,12,7) -48.8719 -DE/DX = 0.0 ! ! D21 D(4,1,12,13) -122.8521 -DE/DX = 0.0 ! ! D22 D(4,1,12,14) -0.0103 -DE/DX = 0.0 ! ! D23 D(10,1,12,7) -144.9189 -DE/DX = 0.0 ! ! D24 D(10,1,12,13) 141.1009 -DE/DX = 0.0 ! ! D25 D(10,1,12,14) -96.0573 -DE/DX = 0.0 ! ! D26 D(11,1,12,7) 156.1605 -DE/DX = 0.0 ! ! D27 D(11,1,12,13) 82.1803 -DE/DX = 0.0 ! ! D28 D(11,1,12,14) -154.9779 -DE/DX = 0.0 ! ! D29 D(1,2,9,12) -116.2793 -DE/DX = 0.0 ! ! D30 D(1,4,6,7) 35.8503 -DE/DX = 0.0 ! ! D31 D(1,4,6,8) -177.739 -DE/DX = 0.0 ! ! D32 D(1,4,6,16) -67.2758 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) -164.493 -DE/DX = 0.0 ! ! D34 D(5,4,6,8) -18.0823 -DE/DX = 0.0 ! ! D35 D(5,4,6,16) 92.3809 -DE/DX = 0.0 ! ! D36 D(9,4,6,7) 79.5786 -DE/DX = 0.0 ! ! D37 D(9,4,6,8) -134.0107 -DE/DX = 0.0 ! ! D38 D(9,4,6,16) -23.5475 -DE/DX = 0.0 ! ! D39 D(10,4,6,7) 99.9644 -DE/DX = 0.0 ! ! D40 D(10,4,6,8) -113.6249 -DE/DX = 0.0 ! ! D41 D(10,4,6,16) -3.1617 -DE/DX = 0.0 ! ! D42 D(5,4,9,2) 141.0979 -DE/DX = 0.0 ! ! D43 D(5,4,9,3) 82.1785 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 113.6469 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -122.841 -DE/DX = 0.0 ! ! D46 D(6,4,9,2) -96.0819 -DE/DX = 0.0 ! ! D47 D(6,4,9,3) -155.0012 -DE/DX = 0.0 ! ! D48 D(6,4,9,11) -123.5329 -DE/DX = 0.0 ! ! D49 D(6,4,9,12) -0.0207 -DE/DX = 0.0 ! ! D50 D(14,4,9,2) -118.6546 -DE/DX = 0.0 ! ! D51 D(14,4,9,3) -177.5739 -DE/DX = 0.0 ! ! D52 D(14,4,9,11) -146.1056 -DE/DX = 0.0 ! ! D53 D(14,4,9,12) -22.5934 -DE/DX = 0.0 ! ! D54 D(15,4,9,2) -144.9457 -DE/DX = 0.0 ! ! D55 D(15,4,9,3) 156.1349 -DE/DX = 0.0 ! ! D56 D(15,4,9,11) -172.3967 -DE/DX = 0.0 ! ! D57 D(15,4,9,12) -48.8846 -DE/DX = 0.0 ! ! D58 D(9,4,10,1) -51.718 -DE/DX = 0.0 ! ! D59 D(1,4,14,7) 96.089 -DE/DX = 0.0 ! ! D60 D(1,4,14,8) 155.0141 -DE/DX = 0.0 ! ! D61 D(1,4,14,12) -0.0103 -DE/DX = 0.0 ! ! D62 D(1,4,14,16) 123.4853 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) -141.0887 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) -82.1636 -DE/DX = 0.0 ! ! D65 D(5,4,14,12) 122.812 -DE/DX = 0.0 ! ! D66 D(5,4,14,16) -113.6924 -DE/DX = 0.0 ! ! D67 D(9,4,14,7) 118.6917 -DE/DX = 0.0 ! ! D68 D(9,4,14,8) 177.6168 -DE/DX = 0.0 ! ! D69 D(9,4,14,12) 22.5925 -DE/DX = 0.0 ! ! D70 D(9,4,14,16) 146.088 -DE/DX = 0.0 ! ! D71 D(10,4,14,7) 144.9867 -DE/DX = 0.0 ! ! D72 D(10,4,14,8) -156.0882 -DE/DX = 0.0 ! ! D73 D(10,4,14,12) 48.8874 -DE/DX = 0.0 ! ! D74 D(10,4,14,16) 172.383 -DE/DX = 0.0 ! ! D75 D(4,6,7,12) -79.4599 -DE/DX = 0.0 ! ! D76 D(8,6,7,12) 132.4732 -DE/DX = 0.0 ! ! D77 D(15,6,7,12) 32.0143 -DE/DX = 0.0 ! ! D78 D(16,6,7,12) 49.1456 -DE/DX = 0.0 ! ! D79 D(14,6,15,4) -116.2517 -DE/DX = 0.0 ! ! D80 D(6,7,12,1) 67.8767 -DE/DX = 0.0 ! ! D81 D(6,7,12,2) 94.3253 -DE/DX = 0.0 ! ! D82 D(6,7,12,9) 64.1204 -DE/DX = 0.0 ! ! D83 D(6,7,12,13) -177.3378 -DE/DX = 0.0 ! ! D84 D(3,9,12,7) 3.2282 -DE/DX = 0.0 ! ! D85 D(3,9,12,13) -92.3839 -DE/DX = 0.0 ! ! D86 D(3,9,12,14) 67.3091 -DE/DX = 0.0 ! ! D87 D(4,9,12,7) -20.3596 -DE/DX = 0.0 ! ! D88 D(4,9,12,13) -115.9717 -DE/DX = 0.0 ! ! D89 D(4,9,12,14) 43.7212 -DE/DX = 0.0 ! ! D90 D(10,9,12,7) -99.8807 -DE/DX = 0.0 ! ! D91 D(10,9,12,13) 164.5071 -DE/DX = 0.0 ! ! D92 D(10,9,12,14) -35.7999 -DE/DX = 0.0 ! ! D93 D(11,9,12,7) 113.7009 -DE/DX = 0.0 ! ! D94 D(11,9,12,13) 18.0887 -DE/DX = 0.0 ! ! D95 D(11,9,12,14) 177.7817 -DE/DX = 0.0 ! ! D96 D(1,12,14,4) 0.0053 -DE/DX = 0.0 ! ! D97 D(1,12,14,6) -24.7163 -DE/DX = 0.0 ! ! D98 D(1,12,14,8) -23.5449 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) 79.5501 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) -134.0328 -DE/DX = 0.0 ! ! D101 D(2,12,14,4) 20.3842 -DE/DX = 0.0 ! ! D102 D(2,12,14,6) -4.3374 -DE/DX = 0.0 ! ! D103 D(2,12,14,8) -3.1661 -DE/DX = 0.0 ! ! D104 D(2,12,14,15) 99.9289 -DE/DX = 0.0 ! ! D105 D(2,12,14,16) -113.654 -DE/DX = 0.0 ! ! D106 D(9,12,14,4) -43.7208 -DE/DX = 0.0 ! ! D107 D(9,12,14,6) -68.4424 -DE/DX = 0.0 ! ! D108 D(9,12,14,8) -67.2711 -DE/DX = 0.0 ! ! D109 D(9,12,14,15) 35.824 -DE/DX = 0.0 ! ! D110 D(9,12,14,16) -177.7589 -DE/DX = 0.0 ! ! D111 D(13,12,14,4) 115.9724 -DE/DX = 0.0 ! ! D112 D(13,12,14,6) 91.2508 -DE/DX = 0.0 ! ! D113 D(13,12,14,8) 92.4221 -DE/DX = 0.0 ! ! D114 D(13,12,14,15) -164.4828 -DE/DX = 0.0 ! ! D115 D(13,12,14,16) -18.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199559 0.569768 0.042145 2 1 0 0.267141 -0.337372 -0.294409 3 1 0 -1.268351 0.580530 -0.081708 4 6 0 0.502500 1.764085 -0.061865 5 1 0 -0.045063 2.685265 0.033386 6 6 0 1.876758 1.794128 0.138349 7 1 0 2.467656 0.960306 -0.192723 8 1 0 2.390701 2.738121 0.088113 9 6 0 -0.059651 0.177203 2.019180 10 1 0 -0.649928 1.011707 2.349587 11 1 0 -0.574208 -0.766396 2.070132 12 6 0 1.314804 0.206698 2.219328 13 1 0 1.862121 -0.714683 2.124707 14 6 0 2.017047 1.400948 2.115156 15 1 0 1.550457 2.308200 2.451592 16 1 0 3.085834 1.390170 2.238933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.075997 1.801533 0.000000 4 C 1.389280 2.127344 2.130049 0.000000 5 H 2.121149 3.056347 2.437127 1.075858 0.000000 6 C 2.412345 2.705815 3.378307 1.389091 2.120977 7 H 2.705868 2.556672 3.756900 2.127210 3.056202 8 H 3.378361 3.756925 4.251200 2.129916 2.436953 9 C 2.020482 2.392546 2.457103 2.676744 3.199057 10 H 2.392161 3.106726 2.545497 2.776556 2.920864 11 H 2.457321 2.546171 2.631816 3.479662 4.042560 12 C 2.676797 2.777136 3.479540 2.879085 3.573636 13 H 3.199594 2.922062 4.042981 3.574068 4.423870 14 C 3.146678 3.448179 4.036476 2.676779 3.199303 15 H 3.448208 4.023242 4.165108 2.777002 2.921572 16 H 4.036428 4.165004 4.999982 3.479526 4.042800 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076004 1.801505 0.000000 9 C 3.146690 3.448630 4.036279 0.000000 10 H 3.447594 4.023097 4.164156 1.074240 0.000000 11 H 4.036745 4.165927 5.000073 1.075985 1.801522 12 C 2.676976 2.777585 3.479617 1.389265 2.127247 13 H 3.199995 2.922797 4.043386 2.121275 3.056368 14 C 2.020406 2.392389 2.456940 2.412352 2.705406 15 H 2.392037 3.106522 2.544971 2.705656 2.555972 16 H 2.457133 2.545561 2.631769 3.378411 3.756514 11 12 13 14 15 11 H 0.000000 12 C 2.130150 0.000000 13 H 2.437489 1.075850 0.000000 14 C 3.378464 1.389327 2.121318 0.000000 15 H 3.756708 2.127390 3.056438 1.074245 0.000000 16 H 4.251492 2.130150 2.437402 1.075985 1.801496 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 -0.976469 -1.206629 -0.256913 2 1 0 -0.822367 -1.278532 -1.317602 3 1 0 -1.299817 -2.126252 0.198621 4 6 0 -1.412477 -0.000648 0.277507 5 1 0 -1.803898 -0.000952 1.279635 6 6 0 -0.977684 1.205715 -0.256552 7 1 0 -0.823931 1.278139 -1.317279 8 1 0 -1.301675 2.124948 0.199327 9 6 0 0.977581 -1.205701 0.256932 10 1 0 0.823080 -1.277271 1.317592 11 1 0 1.301936 -2.125234 -0.198040 12 6 0 1.412574 0.000551 -0.277666 13 1 0 1.804591 0.000566 -1.279552 14 6 0 0.976484 1.206650 0.256544 15 1 0 0.822252 1.278700 1.317215 16 1 0 1.299770 2.126258 -0.199033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907745 4.0336682 2.4716154 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03226 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34111 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41870 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57358 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12129 1.14695 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29576 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45967 1.48844 1.61268 1.62735 1.67695 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00059 2.28250 2.30801 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373120 0.397066 0.387639 0.438461 -0.042400 -0.112844 2 H 0.397066 0.474380 -0.024071 -0.049719 0.002275 0.000556 3 H 0.387639 -0.024071 0.471782 -0.044501 -0.002381 0.003387 4 C 0.438461 -0.049719 -0.044501 5.303760 0.407708 0.438409 5 H -0.042400 0.002275 -0.002381 0.407708 0.468815 -0.042422 6 C -0.112844 0.000556 0.003387 0.438409 -0.042422 5.373206 7 H 0.000551 0.001854 -0.000042 -0.049728 0.002277 0.397082 8 H 0.003388 -0.000042 -0.000062 -0.044513 -0.002384 0.387654 9 C 0.093365 -0.020983 -0.010557 -0.055815 0.000216 -0.018451 10 H -0.021014 0.000959 -0.000563 -0.006391 0.000399 0.000461 11 H -0.010544 -0.000562 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055795 -0.006381 0.001083 -0.052655 0.000010 -0.055769 13 H 0.000215 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C -0.018460 0.000460 0.000187 -0.055822 0.000219 0.093301 15 H 0.000460 -0.000005 -0.000011 -0.006387 0.000398 -0.021017 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010547 7 8 9 10 11 12 1 C 0.000551 0.003388 0.093365 -0.021014 -0.010544 -0.055795 2 H 0.001854 -0.000042 -0.020983 0.000959 -0.000562 -0.006381 3 H -0.000042 -0.000062 -0.010557 -0.000563 -0.000292 0.001083 4 C -0.049728 -0.044513 -0.055815 -0.006391 0.001083 -0.052655 5 H 0.002277 -0.002384 0.000216 0.000399 -0.000016 0.000010 6 C 0.397082 0.387654 -0.018451 0.000461 0.000187 -0.055769 7 H 0.474388 -0.024075 0.000460 -0.000005 -0.000011 -0.006378 8 H -0.024075 0.471798 0.000187 -0.000011 0.000000 0.001084 9 C 0.000460 0.000187 5.373114 0.397086 0.387647 0.438406 10 H -0.000005 -0.000011 0.397086 0.474400 -0.024070 -0.049740 11 H -0.000011 0.000000 0.387647 -0.024070 0.471736 -0.044480 12 C -0.006378 0.001084 0.438406 -0.049740 -0.044480 5.303701 13 H 0.000396 -0.000016 -0.042374 0.002274 -0.002377 0.407688 14 C -0.020991 -0.010561 -0.112846 0.000556 0.003385 0.438473 15 H 0.000959 -0.000565 0.000555 0.001855 -0.000042 -0.049717 16 H -0.000563 -0.000292 0.003386 -0.000042 -0.000062 -0.044486 13 14 15 16 1 C 0.000215 -0.018460 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055822 -0.006387 0.001084 5 H 0.000004 0.000219 0.000398 -0.000016 6 C 0.000218 0.093301 -0.021017 -0.010547 7 H 0.000396 -0.020991 0.000959 -0.000563 8 H -0.000016 -0.010561 -0.000565 -0.000292 9 C -0.042374 -0.112846 0.000555 0.003386 10 H 0.002274 0.000556 0.001855 -0.000042 11 H -0.002377 0.003385 -0.000042 -0.000062 12 C 0.407688 0.438473 -0.049717 -0.044486 13 H 0.468709 -0.042367 0.002273 -0.002378 14 C -0.042367 5.373149 0.397083 0.387639 15 H 0.002273 0.397083 0.474389 -0.024077 16 H -0.002378 0.387639 -0.024077 0.471770 Mulliken atomic charges: 1 1 C -0.433397 2 H 0.223824 3 H 0.218416 4 C -0.224983 5 H 0.207298 6 C -0.433412 7 H 0.223827 8 H 0.218411 9 C -0.433396 10 H 0.223844 11 H 0.218418 12 C -0.225044 13 H 0.207343 14 C -0.433406 15 H 0.223848 16 H 0.218409 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017685 6 C 0.008826 9 C 0.008866 12 C -0.017701 14 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6426 ZZ= -36.8761 XY= -0.0045 XZ= -2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3221 ZZ= 2.0886 XY= -0.0045 XZ= -2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -0.0014 ZZZ= -0.0003 XYY= 0.0014 XXY= -0.0028 XXZ= -0.0050 XZZ= -0.0014 YZZ= 0.0017 YYZ= 0.0009 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6583 YYYY= -308.2325 ZZZZ= -86.4919 XXXY= -0.0312 XXXZ= -13.2348 YYYX= -0.0106 YYYZ= -0.0057 ZZZX= -2.6526 ZZZY= -0.0002 XXYY= -111.4847 XXZZ= -73.4641 YYZZ= -68.8210 XXYZ= -0.0023 YYXZ= -4.0273 ZZXY= -0.0006 N-N= 2.317602490214D+02 E-N=-1.001861491396D+03 KE= 2.312270065561D+02 1|1|UNPC-CHWS-119|FTS|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||# opt=(ts, modredundant,noeigen) freq hf/3-21g geom=connectivity||chair ts opt3|| 0,1|C,-0.1995591997,0.5697676823,0.0421449847|H,0.2671412689,-0.337371 6538,-0.2944092932|H,-1.2683505145,0.580529714,-0.0817077965|C,0.50250 00454,1.7640853667,-0.0618649034|H,-0.0450634058,2.6852651092,0.033385 7997|C,1.8767584613,1.7941278378,0.1383485062|H,2.4676558575,0.9603057 037,-0.1927233804|H,2.3907014665,2.7381214075,0.088112991|C,-0.0596512 849,0.177203094,2.0191801617|H,-0.6499277686,1.0117073833,2.3495871729 |H,-0.5742082378,-0.7663963053,2.070131724|C,1.3148042087,0.2066982553 ,2.2193275404|H,1.8621213932,-0.7146832516,2.1247065913|C,2.0170473379 ,1.400948475,2.1151564099|H,1.55045667,2.3082002951,2.451592011|H,3.08 58344119,1.3901703768,2.2389333706||Version=EM64W-G09RevC.01|State=1-A |HF=-231.6193224|RMSD=4.041e-009|RMSF=3.827e-005|Dipole=-0.0000289,-0. 0000756,0.0001794|Quadrupole=2.2959398,1.8124946,-4.1084344,0.3293495, -0.439926,1.2625163|PG=C01 [X(C6H10)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 14:08:04 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:\computational labs\module 3\rl_chairtsopt3.chk ------------- chair ts opt3 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1995591997,0.5697676823,0.0421449847 H,0,0.2671412689,-0.3373716538,-0.2944092932 H,0,-1.2683505145,0.580529714,-0.0817077965 C,0,0.5025000454,1.7640853667,-0.0618649034 H,0,-0.0450634058,2.6852651092,0.0333857997 C,0,1.8767584613,1.7941278378,0.1383485062 H,0,2.4676558575,0.9603057037,-0.1927233804 H,0,2.3907014665,2.7381214075,0.088112991 C,0,-0.0596512849,0.177203094,2.0191801617 H,0,-0.6499277686,1.0117073833,2.3495871729 H,0,-0.5742082378,-0.7663963053,2.070131724 C,0,1.3148042087,0.2066982553,2.2193275404 H,0,1.8621213932,-0.7146832516,2.1247065913 C,0,2.0170473379,1.400948475,2.1151564099 H,0,1.55045667,2.3082002951,2.451592011 H,0,3.0858344119,1.3901703768,2.2389333706 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) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7766 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.777 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.392 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(7,12) 2.7776 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4569 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8237 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.878 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6838 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2776 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9955 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5363 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0762 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0659 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.3205 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 83.7772 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5889 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 49.2333 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 48.7957 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.1802 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 120.5138 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 96.2239 calculate D2E/DX2 analytically ! ! A17 A(1,4,15) 106.9405 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1799 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 109.3834 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 86.7828 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3978 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 86.7993 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2309 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.9361 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5657 calculate D2E/DX2 analytically ! ! A26 A(9,4,15) 59.452 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 59.4512 calculate D2E/DX2 analytically ! ! A28 A(10,4,15) 54.8052 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 118.8797 calculate D2E/DX2 analytically ! ! A30 A(4,6,8) 118.9984 calculate D2E/DX2 analytically ! ! A31 A(4,6,16) 127.3351 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 113.8186 calculate D2E/DX2 analytically ! ! A33 A(7,6,15) 122.6754 calculate D2E/DX2 analytically ! ! A34 A(7,6,16) 82.2528 calculate D2E/DX2 analytically ! ! A35 A(8,6,15) 85.5127 calculate D2E/DX2 analytically ! ! A36 A(8,6,16) 87.0831 calculate D2E/DX2 analytically ! ! A37 A(15,6,16) 43.5912 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 73.4209 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 43.5881 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 49.2335 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 122.6531 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 85.555 calculate D2E/DX2 analytically ! ! A43 A(3,9,4) 48.7956 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 82.251 calculate D2E/DX2 analytically ! ! A45 A(3,9,11) 87.0878 calculate D2E/DX2 analytically ! ! A46 A(3,9,12) 127.3277 calculate D2E/DX2 analytically ! ! A47 A(4,9,11) 131.0826 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 83.7795 calculate D2E/DX2 analytically ! ! A49 A(10,9,11) 113.8232 calculate D2E/DX2 analytically ! ! A50 A(10,9,12) 118.8698 calculate D2E/DX2 analytically ! ! A51 A(11,9,12) 119.0071 calculate D2E/DX2 analytically ! ! A52 A(1,12,7) 59.4491 calculate D2E/DX2 analytically ! ! A53 A(1,12,13) 109.4166 calculate D2E/DX2 analytically ! ! A54 A(1,12,14) 96.2219 calculate D2E/DX2 analytically ! ! A55 A(2,12,7) 54.8091 calculate D2E/DX2 analytically ! ! A56 A(2,12,13) 86.8199 calculate D2E/DX2 analytically ! ! A57 A(2,12,14) 106.9307 calculate D2E/DX2 analytically ! ! A58 A(7,12,9) 106.9348 calculate D2E/DX2 analytically ! ! A59 A(7,12,13) 86.8377 calculate D2E/DX2 analytically ! ! A60 A(9,12,13) 118.1937 calculate D2E/DX2 analytically ! ! A61 A(9,12,14) 120.4984 calculate D2E/DX2 analytically ! ! A62 A(13,12,14) 118.1925 calculate D2E/DX2 analytically ! ! A63 A(4,14,7) 49.2309 calculate D2E/DX2 analytically ! ! A64 A(4,14,8) 48.7932 calculate D2E/DX2 analytically ! ! A65 A(4,14,12) 83.7771 calculate D2E/DX2 analytically ! ! A66 A(4,14,16) 131.0671 calculate D2E/DX2 analytically ! ! A67 A(6,14,12) 101.8614 calculate D2E/DX2 analytically ! ! A68 A(7,14,8) 43.5904 calculate D2E/DX2 analytically ! ! A69 A(7,14,15) 122.6484 calculate D2E/DX2 analytically ! ! A70 A(7,14,16) 85.5285 calculate D2E/DX2 analytically ! ! A71 A(8,14,12) 127.3409 calculate D2E/DX2 analytically ! ! A72 A(8,14,15) 82.2298 calculate D2E/DX2 analytically ! ! A73 A(8,14,16) 87.0936 calculate D2E/DX2 analytically ! ! A74 A(12,14,15) 118.8777 calculate D2E/DX2 analytically ! ! A75 A(12,14,16) 119.0019 calculate D2E/DX2 analytically ! ! A76 A(15,14,16) 113.8203 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5118 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8317 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -79.5471 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) -99.9234 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.0985 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7551 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 134.0396 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) 113.6633 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.3382 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.3184 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 23.6029 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,15) 3.2266 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -115.9358 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 43.7208 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) 0.0053 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,15) -20.3709 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,7) -172.358 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,13) 113.6618 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,14) -123.4964 calculate D2E/DX2 analytically ! ! D20 D(4,1,12,7) -48.8719 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,13) -122.8521 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,14) -0.0103 calculate D2E/DX2 analytically ! ! D23 D(10,1,12,7) -144.9189 calculate D2E/DX2 analytically ! ! D24 D(10,1,12,13) 141.1009 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,14) -96.0573 calculate D2E/DX2 analytically ! ! D26 D(11,1,12,7) 156.1605 calculate D2E/DX2 analytically ! ! D27 D(11,1,12,13) 82.1803 calculate D2E/DX2 analytically ! ! D28 D(11,1,12,14) -154.9779 calculate D2E/DX2 analytically ! ! D29 D(1,2,9,12) -116.2793 calculate D2E/DX2 analytically ! ! D30 D(1,4,6,7) 35.8503 calculate D2E/DX2 analytically ! ! D31 D(1,4,6,8) -177.739 calculate D2E/DX2 analytically ! ! D32 D(1,4,6,16) -67.2758 calculate D2E/DX2 analytically ! ! D33 D(5,4,6,7) -164.493 calculate D2E/DX2 analytically ! ! D34 D(5,4,6,8) -18.0823 calculate D2E/DX2 analytically ! ! D35 D(5,4,6,16) 92.3809 calculate D2E/DX2 analytically ! ! D36 D(9,4,6,7) 79.5786 calculate D2E/DX2 analytically ! ! D37 D(9,4,6,8) -134.0107 calculate D2E/DX2 analytically ! ! D38 D(9,4,6,16) -23.5475 calculate D2E/DX2 analytically ! ! D39 D(10,4,6,7) 99.9644 calculate D2E/DX2 analytically ! ! D40 D(10,4,6,8) -113.6249 calculate D2E/DX2 analytically ! ! D41 D(10,4,6,16) -3.1617 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,2) 141.0979 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,3) 82.1785 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,11) 113.6469 calculate D2E/DX2 analytically ! ! D45 D(5,4,9,12) -122.841 calculate D2E/DX2 analytically ! ! D46 D(6,4,9,2) -96.0819 calculate D2E/DX2 analytically ! ! D47 D(6,4,9,3) -155.0012 calculate D2E/DX2 analytically ! ! D48 D(6,4,9,11) -123.5329 calculate D2E/DX2 analytically ! ! D49 D(6,4,9,12) -0.0207 calculate D2E/DX2 analytically ! ! D50 D(14,4,9,2) -118.6546 calculate D2E/DX2 analytically ! ! D51 D(14,4,9,3) -177.5739 calculate D2E/DX2 analytically ! ! D52 D(14,4,9,11) -146.1056 calculate D2E/DX2 analytically ! ! D53 D(14,4,9,12) -22.5934 calculate D2E/DX2 analytically ! ! D54 D(15,4,9,2) -144.9457 calculate D2E/DX2 analytically ! ! D55 D(15,4,9,3) 156.1349 calculate D2E/DX2 analytically ! ! D56 D(15,4,9,11) -172.3967 calculate D2E/DX2 analytically ! ! D57 D(15,4,9,12) -48.8846 calculate D2E/DX2 analytically ! ! D58 D(9,4,10,1) -51.718 calculate D2E/DX2 analytically ! ! D59 D(1,4,14,7) 96.089 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,8) 155.0141 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,12) -0.0103 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,16) 123.4853 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) -141.0887 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) -82.1636 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,12) 122.812 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,16) -113.6924 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,7) 118.6917 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,8) 177.6168 calculate D2E/DX2 analytically ! ! D69 D(9,4,14,12) 22.5925 calculate D2E/DX2 analytically ! ! D70 D(9,4,14,16) 146.088 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,7) 144.9867 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,8) -156.0882 calculate D2E/DX2 analytically ! ! D73 D(10,4,14,12) 48.8874 calculate D2E/DX2 analytically ! ! D74 D(10,4,14,16) 172.383 calculate D2E/DX2 analytically ! ! D75 D(4,6,7,12) -79.4599 calculate D2E/DX2 analytically ! ! D76 D(8,6,7,12) 132.4732 calculate D2E/DX2 analytically ! ! D77 D(15,6,7,12) 32.0143 calculate D2E/DX2 analytically ! ! D78 D(16,6,7,12) 49.1456 calculate D2E/DX2 analytically ! ! D79 D(14,6,15,4) -116.2517 calculate D2E/DX2 analytically ! ! D80 D(6,7,12,1) 67.8767 calculate D2E/DX2 analytically ! ! D81 D(6,7,12,2) 94.3253 calculate D2E/DX2 analytically ! ! D82 D(6,7,12,9) 64.1204 calculate D2E/DX2 analytically ! ! D83 D(6,7,12,13) -177.3378 calculate D2E/DX2 analytically ! ! D84 D(3,9,12,7) 3.2282 calculate D2E/DX2 analytically ! ! D85 D(3,9,12,13) -92.3839 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,14) 67.3091 calculate D2E/DX2 analytically ! ! D87 D(4,9,12,7) -20.3596 calculate D2E/DX2 analytically ! ! D88 D(4,9,12,13) -115.9717 calculate D2E/DX2 analytically ! ! D89 D(4,9,12,14) 43.7212 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,7) -99.8807 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,13) 164.5071 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,14) -35.7999 calculate D2E/DX2 analytically ! ! D93 D(11,9,12,7) 113.7009 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,13) 18.0887 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,14) 177.7817 calculate D2E/DX2 analytically ! ! D96 D(1,12,14,4) 0.0053 calculate D2E/DX2 analytically ! ! D97 D(1,12,14,6) -24.7163 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,8) -23.5449 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) 79.5501 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) -134.0328 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,4) 20.3842 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,6) -4.3374 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,8) -3.1661 calculate D2E/DX2 analytically ! ! D104 D(2,12,14,15) 99.9289 calculate D2E/DX2 analytically ! ! D105 D(2,12,14,16) -113.654 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,4) -43.7208 calculate D2E/DX2 analytically ! ! D107 D(9,12,14,6) -68.4424 calculate D2E/DX2 analytically ! ! D108 D(9,12,14,8) -67.2711 calculate D2E/DX2 analytically ! ! D109 D(9,12,14,15) 35.824 calculate D2E/DX2 analytically ! ! D110 D(9,12,14,16) -177.7589 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,4) 115.9724 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,6) 91.2508 calculate D2E/DX2 analytically ! ! D113 D(13,12,14,8) 92.4221 calculate D2E/DX2 analytically ! ! D114 D(13,12,14,15) -164.4828 calculate D2E/DX2 analytically ! ! D115 D(13,12,14,16) -18.0657 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 -0.199559 0.569768 0.042145 2 1 0 0.267141 -0.337372 -0.294409 3 1 0 -1.268351 0.580530 -0.081708 4 6 0 0.502500 1.764085 -0.061865 5 1 0 -0.045063 2.685265 0.033386 6 6 0 1.876758 1.794128 0.138349 7 1 0 2.467656 0.960306 -0.192723 8 1 0 2.390701 2.738121 0.088113 9 6 0 -0.059651 0.177203 2.019180 10 1 0 -0.649928 1.011707 2.349587 11 1 0 -0.574208 -0.766396 2.070132 12 6 0 1.314804 0.206698 2.219328 13 1 0 1.862121 -0.714683 2.124707 14 6 0 2.017047 1.400948 2.115156 15 1 0 1.550457 2.308200 2.451592 16 1 0 3.085834 1.390170 2.238933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074235 0.000000 3 H 1.075997 1.801533 0.000000 4 C 1.389280 2.127344 2.130049 0.000000 5 H 2.121149 3.056347 2.437127 1.075858 0.000000 6 C 2.412345 2.705815 3.378307 1.389091 2.120977 7 H 2.705868 2.556672 3.756900 2.127210 3.056202 8 H 3.378361 3.756925 4.251200 2.129916 2.436953 9 C 2.020482 2.392546 2.457103 2.676744 3.199057 10 H 2.392161 3.106726 2.545497 2.776556 2.920864 11 H 2.457321 2.546171 2.631816 3.479662 4.042560 12 C 2.676797 2.777136 3.479540 2.879085 3.573636 13 H 3.199594 2.922062 4.042981 3.574068 4.423870 14 C 3.146678 3.448179 4.036476 2.676779 3.199303 15 H 3.448208 4.023242 4.165108 2.777002 2.921572 16 H 4.036428 4.165004 4.999982 3.479526 4.042800 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076004 1.801505 0.000000 9 C 3.146690 3.448630 4.036279 0.000000 10 H 3.447594 4.023097 4.164156 1.074240 0.000000 11 H 4.036745 4.165927 5.000073 1.075985 1.801522 12 C 2.676976 2.777585 3.479617 1.389265 2.127247 13 H 3.199995 2.922797 4.043386 2.121275 3.056368 14 C 2.020406 2.392389 2.456940 2.412352 2.705406 15 H 2.392037 3.106522 2.544971 2.705656 2.555972 16 H 2.457133 2.545561 2.631769 3.378411 3.756514 11 12 13 14 15 11 H 0.000000 12 C 2.130150 0.000000 13 H 2.437489 1.075850 0.000000 14 C 3.378464 1.389327 2.121318 0.000000 15 H 3.756708 2.127390 3.056438 1.074245 0.000000 16 H 4.251492 2.130150 2.437402 1.075985 1.801496 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 -0.976469 -1.206629 -0.256913 2 1 0 -0.822367 -1.278532 -1.317602 3 1 0 -1.299817 -2.126252 0.198621 4 6 0 -1.412477 -0.000648 0.277507 5 1 0 -1.803898 -0.000952 1.279635 6 6 0 -0.977684 1.205715 -0.256552 7 1 0 -0.823931 1.278139 -1.317279 8 1 0 -1.301675 2.124948 0.199327 9 6 0 0.977581 -1.205701 0.256932 10 1 0 0.823080 -1.277271 1.317592 11 1 0 1.301936 -2.125234 -0.198040 12 6 0 1.412574 0.000551 -0.277666 13 1 0 1.804591 0.000566 -1.279552 14 6 0 0.976484 1.206650 0.256544 15 1 0 0.822252 1.278700 1.317215 16 1 0 1.299770 2.126258 -0.199033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907745 4.0336682 2.4716154 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 231.7602490214 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:\computational labs\module 3\rl_chairtsopt3.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) = -231.619322387 A.U. after 1 cycles Convg = 0.5018D-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 8.59D-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= 4.12D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.75D-12 8.56D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-12 2.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.98D-14 7.14D-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= 6.98D-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= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 300 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 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03226 -0.95523 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28001 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34111 0.37754 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38822 0.41870 0.53026 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57358 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09167 1.12129 1.14695 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28954 1.29576 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45967 1.48844 1.61268 1.62735 1.67695 Alpha virt. eigenvalues -- 1.77722 1.95843 2.00059 2.28250 2.30801 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373120 0.397066 0.387639 0.438461 -0.042400 -0.112844 2 H 0.397066 0.474380 -0.024071 -0.049719 0.002275 0.000556 3 H 0.387639 -0.024071 0.471782 -0.044501 -0.002381 0.003387 4 C 0.438461 -0.049719 -0.044501 5.303760 0.407708 0.438409 5 H -0.042400 0.002275 -0.002381 0.407708 0.468815 -0.042422 6 C -0.112844 0.000556 0.003387 0.438409 -0.042422 5.373206 7 H 0.000551 0.001854 -0.000042 -0.049728 0.002277 0.397082 8 H 0.003388 -0.000042 -0.000062 -0.044513 -0.002384 0.387654 9 C 0.093365 -0.020983 -0.010557 -0.055815 0.000216 -0.018451 10 H -0.021014 0.000959 -0.000563 -0.006391 0.000399 0.000461 11 H -0.010544 -0.000562 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055795 -0.006381 0.001083 -0.052655 0.000010 -0.055769 13 H 0.000215 0.000397 -0.000016 0.000010 0.000004 0.000218 14 C -0.018460 0.000460 0.000187 -0.055822 0.000219 0.093301 15 H 0.000460 -0.000005 -0.000011 -0.006387 0.000398 -0.021017 16 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010547 7 8 9 10 11 12 1 C 0.000551 0.003388 0.093365 -0.021014 -0.010544 -0.055795 2 H 0.001854 -0.000042 -0.020983 0.000959 -0.000562 -0.006381 3 H -0.000042 -0.000062 -0.010557 -0.000563 -0.000292 0.001083 4 C -0.049728 -0.044513 -0.055815 -0.006391 0.001083 -0.052655 5 H 0.002277 -0.002384 0.000216 0.000399 -0.000016 0.000010 6 C 0.397082 0.387654 -0.018451 0.000461 0.000187 -0.055769 7 H 0.474389 -0.024075 0.000460 -0.000005 -0.000011 -0.006378 8 H -0.024075 0.471798 0.000187 -0.000011 0.000000 0.001084 9 C 0.000460 0.000187 5.373114 0.397086 0.387647 0.438406 10 H -0.000005 -0.000011 0.397086 0.474400 -0.024070 -0.049740 11 H -0.000011 0.000000 0.387647 -0.024070 0.471736 -0.044480 12 C -0.006378 0.001084 0.438406 -0.049740 -0.044480 5.303701 13 H 0.000396 -0.000016 -0.042374 0.002274 -0.002377 0.407688 14 C -0.020991 -0.010561 -0.112846 0.000556 0.003385 0.438473 15 H 0.000959 -0.000565 0.000555 0.001855 -0.000042 -0.049717 16 H -0.000563 -0.000292 0.003386 -0.000042 -0.000062 -0.044486 13 14 15 16 1 C 0.000215 -0.018460 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055822 -0.006387 0.001084 5 H 0.000004 0.000219 0.000398 -0.000016 6 C 0.000218 0.093301 -0.021017 -0.010547 7 H 0.000396 -0.020991 0.000959 -0.000563 8 H -0.000016 -0.010561 -0.000565 -0.000292 9 C -0.042374 -0.112846 0.000555 0.003386 10 H 0.002274 0.000556 0.001855 -0.000042 11 H -0.002377 0.003385 -0.000042 -0.000062 12 C 0.407688 0.438473 -0.049717 -0.044486 13 H 0.468709 -0.042367 0.002273 -0.002378 14 C -0.042367 5.373149 0.397083 0.387639 15 H 0.002273 0.397083 0.474389 -0.024077 16 H -0.002378 0.387639 -0.024077 0.471770 Mulliken atomic charges: 1 1 C -0.433397 2 H 0.223824 3 H 0.218416 4 C -0.224983 5 H 0.207298 6 C -0.433412 7 H 0.223827 8 H 0.218411 9 C -0.433396 10 H 0.223844 11 H 0.218418 12 C -0.225044 13 H 0.207343 14 C -0.433406 15 H 0.223848 16 H 0.218409 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008843 4 C -0.017685 6 C 0.008826 9 C 0.008866 12 C -0.017701 14 C 0.008850 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084248 2 H -0.009720 3 H 0.017995 4 C -0.212535 5 H 0.027410 6 C 0.084314 7 H -0.009720 8 H 0.017984 9 C 0.084221 10 H -0.009724 11 H 0.018036 12 C -0.212425 13 H 0.027465 14 C 0.084146 15 H -0.009706 16 H 0.018012 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092523 2 H 0.000000 3 H 0.000000 4 C -0.185125 5 H 0.000000 6 C 0.092578 7 H 0.000000 8 H 0.000000 9 C 0.092533 10 H 0.000000 11 H 0.000000 12 C -0.184960 13 H 0.000000 14 C 0.092451 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0001 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6426 ZZ= -36.8761 XY= -0.0045 XZ= -2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3221 ZZ= 2.0886 XY= -0.0045 XZ= -2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0067 YYY= -0.0014 ZZZ= -0.0003 XYY= 0.0014 XXY= -0.0028 XXZ= -0.0050 XZZ= -0.0014 YZZ= 0.0017 YYZ= 0.0009 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6583 YYYY= -308.2325 ZZZZ= -86.4919 XXXY= -0.0312 XXXZ= -13.2348 YYYX= -0.0106 YYYZ= -0.0057 ZZZX= -2.6526 ZZZY= -0.0002 XXYY= -111.4847 XXZZ= -73.4641 YYZZ= -68.8210 XXYZ= -0.0023 YYXZ= -4.0273 ZZXY= -0.0006 N-N= 2.317602490214D+02 E-N=-1.001861491345D+03 KE= 2.312270065394D+02 Exact polarizability: 64.162 -0.003 70.938 -5.803 -0.001 49.764 Approx polarizability: 63.870 -0.003 69.188 -7.398 -0.002 45.877 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 --- -817.8710 -5.2703 -3.6390 -0.0005 -0.0003 0.0006 Low frequencies --- 3.9076 209.4845 395.9816 ****** 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 -- -817.8710 209.4844 395.9816 Red. masses -- 9.8852 2.2190 6.7652 Frc consts -- 3.8959 0.0574 0.6250 IR Inten -- 5.8614 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.9047 Depolar (P) -- 0.6421 0.4456 0.3839 Depolar (U) -- 0.7821 0.6165 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 0.03 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 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 -0.01 -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 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.15 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.2031 421.9762 497.0279 Red. masses -- 4.3762 1.9982 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0004 6.3633 0.0000 Raman Activ -- 17.2167 0.0010 3.8798 Depolar (P) -- 0.7500 0.7084 0.5424 Depolar (U) -- 0.8571 0.8293 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 0.25 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 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.25 -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 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0541 574.7548 876.1829 Red. masses -- 1.5775 2.6373 1.6014 Frc consts -- 0.2592 0.5133 0.7243 IR Inten -- 1.2910 0.0000 170.6322 Raman Activ -- 0.0001 36.2064 0.0660 Depolar (P) -- 0.7071 0.7495 0.7226 Depolar (U) -- 0.8284 0.8568 0.8389 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 -0.13 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.33 -0.03 0.10 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.29 0.00 0.16 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.33 0.03 0.10 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.04 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.39 0.03 0.13 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.16 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.36 0.00 0.19 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.04 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 876.6560 905.2893 909.6708 Red. masses -- 1.3925 1.1815 1.1447 Frc consts -- 0.6305 0.5705 0.5581 IR Inten -- 1.1679 30.2011 0.0050 Raman Activ -- 9.6912 0.0002 0.7397 Depolar (P) -- 0.7221 0.7042 0.7500 Depolar (U) -- 0.8386 0.8264 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 0.15 0.06 0.04 -0.18 0.03 -0.05 0.28 0.20 0.07 3 1 -0.33 -0.02 -0.16 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 4 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.44 0.00 -0.17 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 0.15 -0.06 0.04 0.18 0.03 0.05 -0.28 0.20 -0.07 8 1 -0.33 0.02 -0.16 0.42 0.02 0.16 0.21 -0.11 0.26 9 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.12 0.05 -0.03 0.18 0.03 0.05 0.29 -0.19 0.07 11 1 0.28 -0.02 0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 12 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.39 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.13 -0.05 -0.03 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 0.28 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1720 1087.2298 1097.1746 Red. masses -- 1.2973 1.9466 1.2731 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4847 0.0016 38.4333 Raman Activ -- 0.0000 36.4230 0.0019 Depolar (P) -- 0.2902 0.1282 0.1128 Depolar (U) -- 0.4498 0.2273 0.2027 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 -0.03 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -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 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.24 0.08 -0.05 8 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.21 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 0.11 -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 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4880 1135.4072 1137.3347 Red. masses -- 1.0524 1.7027 1.0262 Frc consts -- 0.7605 1.2933 0.7821 IR Inten -- 0.0000 4.2887 2.7734 Raman Activ -- 3.5571 0.0002 0.0000 Depolar (P) -- 0.7500 0.7484 0.7320 Depolar (U) -- 0.8571 0.8561 0.8453 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 0.32 -0.27 -0.10 0.23 -0.12 -0.05 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 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.02 -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 0.26 -0.09 -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 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9767 1221.9815 1247.3780 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9799 12.6103 7.7150 Depolar (P) -- 0.6648 0.0863 0.7500 Depolar (U) -- 0.7987 0.1589 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 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 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 0.19 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 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1639 1367.9534 1391.5622 Red. masses -- 1.3423 1.4594 1.8719 Frc consts -- 1.2699 1.6090 2.1356 IR Inten -- 6.1969 2.9423 0.0000 Raman Activ -- 0.0000 0.0005 23.8814 Depolar (P) -- 0.7338 0.6360 0.2108 Depolar (U) -- 0.8465 0.7775 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 0.19 -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 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 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 -0.19 -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 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9842 1414.4377 1575.2921 Red. masses -- 1.3654 1.9614 1.4004 Frc consts -- 1.6039 2.3120 2.0475 IR Inten -- 0.0006 1.1732 4.9121 Raman Activ -- 26.0945 0.0114 0.0002 Depolar (P) -- 0.7500 0.7429 0.7391 Depolar (U) -- 0.8571 0.8525 0.8500 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 -0.20 -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 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 10 1 0.08 0.20 -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 -0.61 0.00 -0.03 0.01 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 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9978 1677.7403 1679.4516 Red. masses -- 1.2438 1.4323 1.2234 Frc consts -- 1.8901 2.3754 2.0331 IR Inten -- 0.0001 0.2111 11.4923 Raman Activ -- 18.3049 0.0030 0.0141 Depolar (P) -- 0.7500 0.7479 0.7477 Depolar (U) -- 0.8571 0.8558 0.8556 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 0.05 0.03 2 1 0.08 0.26 -0.02 -0.11 -0.36 0.03 -0.07 -0.31 0.04 3 1 -0.07 0.19 0.29 -0.01 -0.09 -0.30 0.07 -0.14 -0.30 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 -0.01 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.02 0.10 -0.32 -0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 0.01 -0.07 0.27 0.07 0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.01 0.11 -0.33 -0.03 -0.08 0.35 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 0.07 0.16 -0.34 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 -0.01 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 -0.07 -0.32 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7041 1732.0753 3299.1635 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0282 4.4520 6.8005 IR Inten -- 0.0081 0.0000 18.9377 Raman Activ -- 18.7456 3.3259 0.2169 Depolar (P) -- 0.7470 0.7500 0.6783 Depolar (U) -- 0.8552 0.8571 0.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 0.03 0.01 2 1 0.07 0.33 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.10 -0.30 0.16 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 0.11 0.00 -0.26 6 6 0.01 0.06 -0.04 -0.02 -0.12 0.03 0.01 -0.03 0.01 7 1 0.08 -0.34 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 8 1 -0.06 -0.16 0.34 0.03 0.02 -0.22 -0.12 0.35 0.18 9 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.07 0.31 0.04 0.04 -0.32 -0.06 0.04 0.01 -0.23 11 1 0.05 0.15 -0.31 -0.03 -0.02 0.22 -0.10 0.30 0.15 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 0.10 0.00 -0.25 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 16 1 0.05 -0.15 -0.32 0.03 -0.02 -0.22 -0.11 -0.34 0.17 34 35 36 A A A Frequencies -- 3299.6556 3303.9618 3306.0203 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8072 IR Inten -- 0.0778 0.0094 42.1547 Raman Activ -- 48.4808 148.7913 0.0211 Depolar (P) -- 0.7499 0.2693 0.4235 Depolar (U) -- 0.8571 0.4243 0.5950 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 -0.06 0.01 0.34 -0.04 0.01 0.22 0.06 -0.02 -0.33 3 1 0.12 0.34 -0.18 0.10 0.29 -0.15 -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 0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 8 1 -0.10 0.30 0.16 0.10 -0.29 -0.15 0.11 -0.30 -0.16 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.06 -0.01 0.34 0.04 0.01 -0.23 -0.06 -0.02 0.34 11 1 0.12 -0.34 -0.18 -0.10 0.29 0.15 0.11 -0.31 -0.16 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 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.30 0.04 -0.01 -0.24 0.06 -0.02 -0.33 16 1 -0.10 -0.30 0.16 -0.11 -0.30 0.16 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8351 3319.4229 3372.4732 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0347 7.4692 IR Inten -- 26.5818 0.0101 6.2473 Raman Activ -- 0.1338 320.1297 0.0208 Depolar (P) -- 0.1238 0.1413 0.6442 Depolar (U) -- 0.2203 0.2476 0.7836 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 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 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 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.59 -0.20 0.00 0.51 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 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.37 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 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 -0.02 0.27 0.06 0.03 -0.35 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.53 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 0.04 -0.01 -0.21 -0.04 0.02 0.27 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0986 3378.4725 3382.9876 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4889 7.4994 IR Inten -- 0.0064 0.0054 43.2875 Raman Activ -- 124.3859 93.6660 0.0247 Depolar (P) -- 0.6444 0.7481 0.6628 Depolar (U) -- 0.7838 0.8559 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.05 0.01 0.02 -0.04 2 1 0.05 -0.03 -0.31 0.06 -0.03 -0.40 -0.06 0.03 0.37 3 1 0.09 0.26 -0.12 0.10 0.30 -0.15 -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 -0.16 0.01 0.00 -0.02 -0.06 0.00 0.16 6 6 -0.01 0.02 0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.39 -0.05 -0.02 0.33 -0.05 -0.03 0.35 8 1 0.10 -0.31 -0.15 -0.08 0.25 0.12 -0.09 0.26 0.13 9 6 0.01 -0.02 -0.05 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.39 0.05 0.02 -0.33 -0.06 -0.03 0.37 11 1 -0.11 0.31 0.15 0.08 -0.24 -0.12 -0.09 0.27 0.13 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 -0.01 0.00 0.02 -0.06 0.00 0.16 14 6 0.01 0.02 -0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.02 0.29 -0.06 0.03 0.42 -0.06 0.03 0.36 16 1 -0.08 -0.24 0.12 -0.11 -0.31 0.15 -0.09 -0.27 0.13 ------------------- - 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 -- 393.12347 447.41935 730.18691 X 0.99990 -0.00028 -0.01383 Y 0.00028 1.00000 -0.00001 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59077 4.03367 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.4 (Joules/Mol) 95.77255 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.73 603.14 607.13 715.11 (Kelvin) 759.75 826.94 1260.63 1261.31 1302.51 1308.81 1466.36 1564.28 1578.59 1593.43 1633.60 1636.37 1676.14 1758.16 1794.70 1823.16 1968.18 2002.15 2031.53 2035.06 2266.49 2310.67 2413.89 2416.35 2418.16 2492.07 4746.75 4747.46 4753.66 4756.62 4772.18 4775.90 4852.23 4860.32 4860.86 4867.36 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.780 Vibration 1 0.642 1.826 2.048 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 0.813203D-57 -57.089801 -131.454125 Total V=0 0.129385D+14 13.111885 30.191232 Vib (Bot) 0.216878D-69 -69.663784 -160.406790 Vib (Bot) 1 0.948315D+00 -0.023047 -0.053068 Vib (Bot) 2 0.451433D+00 -0.345407 -0.795329 Vib (Bot) 3 0.419120D+00 -0.377662 -0.869599 Vib (Bot) 4 0.415483D+00 -0.381447 -0.878314 Vib (Bot) 5 0.331543D+00 -0.479460 -1.103997 Vib (Bot) 6 0.303413D+00 -0.517965 -1.192659 Vib (Bot) 7 0.266517D+00 -0.574275 -1.322318 Vib (V=0) 0.345067D+01 0.537903 1.238567 Vib (V=0) 1 0.157206D+01 0.196468 0.452384 Vib (V=0) 2 0.117364D+01 0.069535 0.160110 Vib (V=0) 3 0.115243D+01 0.061614 0.141870 Vib (V=0) 4 0.115010D+01 0.060734 0.139846 Vib (V=0) 5 0.109993D+01 0.041367 0.095250 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106660D+01 0.028000 0.064472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128288D+06 5.108185 11.762031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011610 0.000017536 -0.000010348 2 1 0.000003393 -0.000008042 0.000011515 3 1 0.000002316 -0.000019480 -0.000004356 4 6 -0.000163703 0.000014148 0.000046692 5 1 -0.000009902 0.000000870 -0.000016394 6 6 0.000171669 -0.000003603 -0.000017133 7 1 -0.000003653 -0.000000365 0.000020940 8 1 0.000011228 -0.000012737 -0.000009786 9 6 0.000007791 0.000010043 -0.000012981 10 1 -0.000007322 -0.000009543 0.000007655 11 1 -0.000008094 -0.000000283 -0.000009468 12 6 0.000029987 0.000059454 -0.000020618 13 1 -0.000000701 0.000002708 -0.000002584 14 6 -0.000025169 -0.000049571 0.000007633 15 1 -0.000002452 -0.000009470 0.000005934 16 1 0.000006221 0.000008335 0.000003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171669 RMS 0.000038265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106047 RMS 0.000010077 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 --- -0.02947 0.00181 0.00526 0.00663 0.00717 Eigenvalues --- 0.00780 0.00835 0.00898 0.01121 0.01370 Eigenvalues --- 0.01558 0.01631 0.01707 0.01732 0.01854 Eigenvalues --- 0.02190 0.02228 0.02457 0.02784 0.02928 Eigenvalues --- 0.03673 0.04304 0.05042 0.05239 0.06367 Eigenvalues --- 0.06653 0.07447 0.09611 0.20779 0.23223 Eigenvalues --- 0.24343 0.26752 0.27049 0.27464 0.28242 Eigenvalues --- 0.29805 0.30069 0.32384 0.33648 0.34475 Eigenvalues --- 0.38967 0.39026 Eigenvectors required to have negative eigenvalues: R19 R4 R24 R21 R10 1 -0.31146 0.31058 -0.20745 -0.20427 0.20413 R6 R23 R8 R20 D3 1 0.19617 -0.13802 0.12387 -0.12058 0.11805 Angle between quadratic step and forces= 74.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020723 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R4 3.81816 0.00000 0.00000 -0.00009 -0.00009 3.81806 R5 4.52053 0.00000 0.00000 0.00017 0.00017 4.52070 R6 4.64366 -0.00001 0.00000 -0.00035 -0.00035 4.64331 R7 5.05841 0.00001 0.00000 -0.00007 -0.00007 5.05834 R8 4.52126 0.00000 0.00000 -0.00056 -0.00056 4.52070 R9 5.24803 0.00001 0.00000 -0.00050 -0.00050 5.24753 R10 4.64325 0.00000 0.00000 0.00006 0.00006 4.64331 R11 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R12 2.62500 0.00011 0.00000 0.00033 0.00034 2.62534 R13 5.05831 -0.00001 0.00000 0.00003 0.00003 5.05834 R14 5.24693 0.00000 0.00000 0.00060 0.00060 5.24753 R15 5.05838 0.00003 0.00000 -0.00003 -0.00004 5.05834 R16 5.24777 0.00001 0.00000 -0.00024 -0.00024 5.24753 R17 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 3.81801 0.00000 0.00000 0.00005 0.00005 3.81806 R20 4.52029 0.00000 0.00000 0.00041 0.00041 4.52070 R21 4.64331 -0.00001 0.00000 0.00000 0.00000 4.64331 R22 5.24888 0.00000 0.00000 -0.00135 -0.00135 5.24753 R23 4.52096 -0.00001 0.00000 -0.00026 -0.00026 4.52070 R24 4.64294 0.00001 0.00000 0.00037 0.00037 4.64331 R25 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R26 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R27 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R28 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R29 2.62545 -0.00004 0.00000 -0.00011 -0.00011 2.62534 R30 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R31 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 A1 1.98660 0.00000 0.00000 -0.00009 -0.00009 1.98651 A2 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A3 2.14124 0.00000 0.00000 -0.00032 -0.00032 2.14092 A4 1.43602 0.00000 0.00000 -0.00033 -0.00033 1.43568 A5 2.07686 0.00000 0.00000 0.00021 0.00021 2.07707 A6 1.49289 0.00000 0.00000 0.00008 0.00008 1.49297 A7 1.51977 0.00000 0.00000 0.00004 0.00004 1.51981 A8 2.28753 0.00000 0.00000 0.00010 0.00010 2.28763 A9 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A10 1.46219 0.00000 0.00000 -0.00003 -0.00003 1.46216 A11 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A12 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A13 0.85165 0.00000 0.00000 0.00004 0.00004 0.85169 A14 2.06263 0.00000 0.00000 0.00019 0.00019 2.06283 A15 2.10336 -0.00001 0.00000 -0.00022 -0.00022 2.10314 A16 1.67942 0.00000 0.00000 0.00001 0.00001 1.67943 A17 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A18 2.06263 0.00001 0.00000 0.00020 0.00020 2.06283 A19 1.90910 0.00000 0.00000 0.00052 0.00052 1.90962 A20 1.51465 0.00000 0.00000 0.00056 0.00056 1.51520 A21 1.90935 0.00001 0.00000 0.00027 0.00027 1.90962 A22 1.51493 0.00001 0.00000 0.00027 0.00027 1.51520 A23 1.67955 0.00000 0.00000 -0.00011 -0.00011 1.67943 A24 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A25 0.93490 0.00000 0.00000 -0.00001 -0.00001 0.93489 A26 1.03763 -0.00001 0.00000 -0.00002 -0.00002 1.03761 A27 1.03762 0.00000 0.00000 -0.00001 -0.00001 1.03761 A28 0.95653 0.00000 0.00000 -0.00002 -0.00002 0.95651 A29 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A30 2.07691 0.00000 0.00000 0.00016 0.00016 2.07708 A31 2.22242 -0.00001 0.00000 -0.00014 -0.00014 2.22228 A32 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A33 2.14109 0.00000 0.00000 -0.00017 -0.00017 2.14092 A34 1.43558 0.00000 0.00000 0.00010 0.00010 1.43568 A35 1.49248 0.00001 0.00000 0.00050 0.00050 1.49297 A36 1.51989 0.00001 0.00000 -0.00008 -0.00008 1.51981 A37 0.76081 0.00001 0.00000 -0.00004 -0.00004 0.76077 A38 1.28144 0.00000 0.00000 0.00042 0.00042 1.28185 A39 0.76076 0.00000 0.00000 0.00002 0.00002 0.76077 A40 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A41 2.14070 0.00000 0.00000 0.00022 0.00022 2.14092 A42 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0.00017 0.00017 -1.38819 D4 -1.74399 0.00001 0.00000 0.00012 0.00012 -1.74388 D5 0.31588 0.00000 0.00000 -0.00031 -0.00031 0.31556 D6 3.10241 0.00000 0.00000 0.00027 0.00027 3.10268 D7 2.33943 0.00000 0.00000 0.00009 0.00009 2.33952 D8 1.98380 0.00000 0.00000 0.00004 0.00004 1.98384 D9 -1.61161 0.00000 0.00000 -0.00070 -0.00070 -1.61230 D10 1.17493 0.00000 0.00000 -0.00011 -0.00011 1.17482 D11 0.41195 0.00000 0.00000 -0.00029 -0.00029 0.41166 D12 0.05632 0.00000 0.00000 -0.00034 -0.00034 0.05597 D13 -2.02346 0.00000 0.00000 -0.00050 -0.00050 -2.02396 D14 0.76307 0.00000 0.00000 0.00009 0.00009 0.76316 D15 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D16 -0.35554 0.00000 0.00000 -0.00014 -0.00014 -0.35568 D17 -3.00821 -0.00001 0.00000 -0.00057 -0.00057 -3.00879 D18 1.98377 0.00000 0.00000 -0.00011 -0.00011 1.98366 D19 -2.15542 -0.00001 0.00000 -0.00013 -0.00013 -2.15555 D20 -0.85298 0.00000 0.00000 -0.00026 -0.00026 -0.85323 D21 -2.14417 0.00000 0.00000 0.00020 0.00020 -2.14397 D22 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-1.98313 0.00000 0.00000 -0.00071 -0.00071 -1.98384 D41 -0.05518 0.00000 0.00000 -0.00079 -0.00079 -0.05597 D42 2.46262 0.00000 0.00000 -0.00004 -0.00004 2.46258 D43 1.43429 0.00000 0.00000 -0.00004 -0.00004 1.43425 D44 1.98351 0.00000 0.00000 0.00015 0.00015 1.98366 D45 -2.14398 0.00000 0.00000 0.00001 0.00001 -2.14397 D46 -1.67695 0.00001 0.00000 0.00031 0.00031 -1.67663 D47 -2.70528 0.00001 0.00000 0.00032 0.00032 -2.70496 D48 -2.15606 0.00000 0.00000 0.00050 0.00050 -2.15555 D49 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D50 -2.07091 0.00001 0.00000 -0.00006 -0.00006 -2.07097 D51 -3.09925 0.00001 0.00000 -0.00005 -0.00005 -3.09930 D52 -2.55002 0.00000 0.00000 0.00013 0.00013 -2.54989 D53 -0.39433 0.00001 0.00000 -0.00001 -0.00001 -0.39434 D54 -2.52978 0.00001 0.00000 -0.00008 -0.00008 -2.52987 D55 2.72507 0.00001 0.00000 -0.00008 -0.00008 2.72499 D56 -3.00889 0.00000 0.00000 0.00010 0.00010 -3.00879 D57 -0.85320 0.00001 0.00000 -0.00004 -0.00004 -0.85323 D58 -0.90265 0.00000 0.00000 -0.00016 -0.00016 -0.90281 D59 1.67707 0.00001 0.00000 -0.00044 -0.00044 1.67663 D60 2.70551 -0.00001 0.00000 -0.00054 -0.00054 2.70496 D61 -0.00018 -0.00001 0.00000 0.00018 0.00018 0.00000 D62 2.15523 0.00000 0.00000 0.00033 0.00033 2.15555 D63 -2.46246 0.00001 0.00000 -0.00012 -0.00012 -2.46258 D64 -1.43403 -0.00001 0.00000 -0.00022 -0.00022 -1.43425 D65 2.14347 0.00000 0.00000 0.00050 0.00050 2.14397 D66 -1.98431 0.00000 0.00000 0.00065 0.00065 -1.98366 D67 2.07156 0.00001 0.00000 -0.00059 -0.00059 2.07097 D68 3.10000 -0.00001 0.00000 -0.00069 -0.00069 3.09930 D69 0.39431 0.00000 0.00000 0.00003 0.00003 0.39434 D70 2.54972 0.00000 0.00000 0.00018 0.00018 2.54989 D71 2.53049 0.00001 0.00000 -0.00063 -0.00063 2.52986 D72 -2.72425 -0.00001 0.00000 -0.00073 -0.00073 -2.72499 D73 0.85325 0.00000 0.00000 -0.00001 -0.00001 0.85323 D74 3.00865 0.00000 0.00000 0.00014 0.00014 3.00879 D75 -1.38684 0.00001 0.00000 0.00022 0.00022 -1.38661 D76 2.31209 0.00001 0.00000 0.00005 0.00005 2.31215 D77 0.55876 -0.00001 0.00000 -0.00051 -0.00051 0.55825 D78 0.85775 0.00000 0.00000 0.00009 0.00009 0.85785 D79 -2.02898 0.00000 0.00000 -0.00043 -0.00043 -2.02941 D80 1.18467 0.00001 0.00000 0.00008 0.00008 1.18475 D81 1.64629 0.00000 0.00000 0.00010 0.00010 1.64639 D82 1.11911 0.00001 0.00000 0.00044 0.00044 1.11955 D83 -3.09513 0.00001 0.00000 0.00027 0.00027 -3.09485 D84 0.05634 0.00000 0.00000 -0.00037 -0.00037 0.05597 D85 -1.61240 0.00000 0.00000 0.00010 0.00010 -1.61230 D86 1.17476 0.00000 0.00000 0.00005 0.00005 1.17482 D87 -0.35534 0.00000 0.00000 -0.00034 -0.00034 -0.35568 D88 -2.02409 0.00000 0.00000 0.00013 0.00013 -2.02396 D89 0.76308 0.00000 0.00000 0.00008 0.00008 0.76316 D90 -1.74325 -0.00001 0.00000 -0.00063 -0.00063 -1.74388 D91 2.87119 -0.00001 0.00000 -0.00016 -0.00016 2.87103 D92 -0.62483 0.00000 0.00000 -0.00020 -0.00020 -0.62503 D93 1.98445 0.00000 0.00000 -0.00062 -0.00062 1.98384 D94 0.31571 0.00000 0.00000 -0.00014 -0.00014 0.31556 D95 3.10288 0.00000 0.00000 -0.00019 -0.00019 3.10268 D96 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D97 -0.43138 -0.00002 0.00000 -0.00034 -0.00034 -0.43172 D98 -0.41094 -0.00001 0.00000 -0.00072 -0.00072 -0.41166 D99 1.38841 -0.00001 0.00000 -0.00022 -0.00022 1.38819 D100 -2.33931 -0.00001 0.00000 -0.00021 -0.00021 -2.33952 D101 0.35577 0.00001 0.00000 -0.00009 -0.00009 0.35568 D102 -0.07570 -0.00001 0.00000 -0.00033 -0.00033 -0.07603 D103 -0.05526 -0.00001 0.00000 -0.00071 -0.00071 -0.05597 D104 1.74409 0.00000 0.00000 -0.00021 -0.00021 1.74388 D105 -1.98364 -0.00001 0.00000 -0.00020 -0.00020 -1.98384 D106 -0.76307 0.00000 0.00000 -0.00009 -0.00009 -0.76316 D107 -1.19454 -0.00001 0.00000 -0.00033 -0.00033 -1.19487 D108 -1.17410 -0.00001 0.00000 -0.00072 -0.00072 -1.17482 D109 0.62525 -0.00001 0.00000 -0.00022 -0.00022 0.62503 D110 -3.10248 -0.00001 0.00000 -0.00021 -0.00021 -3.10268 D111 2.02410 0.00001 0.00000 -0.00014 -0.00014 2.02396 D112 1.59263 -0.00001 0.00000 -0.00038 -0.00038 1.59224 D113 1.61307 -0.00001 0.00000 -0.00077 -0.00077 1.61230 D114 -2.87077 0.00000 0.00000 -0.00027 -0.00027 -2.87103 D115 -0.31531 0.00000 0.00000 -0.00026 -0.00026 -0.31556 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-9.101358D-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) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3891 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7766 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,15) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R20 R(6,15) 2.392 -DE/DX = 0.0 ! ! R21 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R22 R(7,12) 2.7776 -DE/DX = 0.0 ! ! R23 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R24 R(8,14) 2.4569 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,11) 1.076 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8237 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.878 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6838 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2776 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9955 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5363 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0762 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0659 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3205 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7772 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5889 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2333 -DE/DX = 0.0 ! ! A13 A(11,1,12) 48.7957 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1802 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5138 -DE/DX = 0.0 ! ! A16 A(1,4,14) 96.2239 -DE/DX = 0.0 ! ! A17 A(1,4,15) 106.9405 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1799 -DE/DX = 0.0 ! ! A19 A(5,4,9) 109.3834 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.7828 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3978 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.7993 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2309 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9361 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5657 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.452 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.4512 -DE/DX = 0.0 ! ! A28 A(10,4,15) 54.8052 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.8797 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.9984 -DE/DX = 0.0 ! ! A31 A(4,6,16) 127.3351 -DE/DX = 0.0 ! ! A32 A(7,6,8) 113.8186 -DE/DX = 0.0 ! ! A33 A(7,6,15) 122.6754 -DE/DX = 0.0 ! ! A34 A(7,6,16) 82.2528 -DE/DX = 0.0 ! ! A35 A(8,6,15) 85.5127 -DE/DX = 0.0 ! ! A36 A(8,6,16) 87.0831 -DE/DX = 0.0 ! ! A37 A(15,6,16) 43.5912 -DE/DX = 0.0 ! ! A38 A(6,7,12) 73.4209 -DE/DX = 0.0 ! ! A39 A(2,9,3) 43.5881 -DE/DX = 0.0 ! ! A40 A(2,9,4) 49.2335 -DE/DX = 0.0 ! ! A41 A(2,9,10) 122.6531 -DE/DX = 0.0 ! ! A42 A(2,9,11) 85.555 -DE/DX = 0.0 ! ! A43 A(3,9,4) 48.7956 -DE/DX = 0.0 ! ! A44 A(3,9,10) 82.251 -DE/DX = 0.0 ! ! A45 A(3,9,11) 87.0878 -DE/DX = 0.0 ! ! A46 A(3,9,12) 127.3277 -DE/DX = 0.0 ! ! A47 A(4,9,11) 131.0826 -DE/DX = 0.0 ! ! A48 A(4,9,12) 83.7795 -DE/DX = 0.0 ! ! A49 A(10,9,11) 113.8232 -DE/DX = 0.0 ! ! A50 A(10,9,12) 118.8698 -DE/DX = 0.0 ! ! A51 A(11,9,12) 119.0071 -DE/DX = 0.0 ! ! A52 A(1,12,7) 59.4491 -DE/DX = 0.0 ! ! A53 A(1,12,13) 109.4166 -DE/DX = 0.0 ! ! A54 A(1,12,14) 96.2219 -DE/DX = 0.0 ! ! A55 A(2,12,7) 54.8091 -DE/DX = 0.0 ! ! A56 A(2,12,13) 86.8199 -DE/DX = 0.0 ! ! A57 A(2,12,14) 106.9307 -DE/DX = 0.0 ! ! A58 A(7,12,9) 106.9348 -DE/DX = 0.0 ! ! A59 A(7,12,13) 86.8377 -DE/DX = 0.0 ! ! A60 A(9,12,13) 118.1937 -DE/DX = 0.0 ! ! A61 A(9,12,14) 120.4984 -DE/DX = 0.0 ! ! A62 A(13,12,14) 118.1925 -DE/DX = 0.0 ! ! A63 A(4,14,7) 49.2309 -DE/DX = 0.0 ! ! A64 A(4,14,8) 48.7932 -DE/DX = 0.0 ! ! A65 A(4,14,12) 83.7771 -DE/DX = 0.0 ! ! A66 A(4,14,16) 131.0671 -DE/DX = 0.0 ! ! A67 A(6,14,12) 101.8614 -DE/DX = 0.0 ! ! A68 A(7,14,8) 43.5904 -DE/DX = 0.0 ! ! A69 A(7,14,15) 122.6484 -DE/DX = 0.0 ! ! A70 A(7,14,16) 85.5285 -DE/DX = 0.0 ! ! A71 A(8,14,12) 127.3409 -DE/DX = 0.0 ! ! A72 A(8,14,15) 82.2298 -DE/DX = 0.0 ! ! A73 A(8,14,16) 87.0936 -DE/DX = 0.0 ! ! A74 A(12,14,15) 118.8777 -DE/DX = 0.0 ! ! A75 A(12,14,16) 119.0019 -DE/DX = 0.0 ! ! A76 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5118 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8317 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5471 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) -99.9234 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0985 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7551 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0396 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) 113.6633 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.3382 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.3184 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.6029 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) 3.2266 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -115.9358 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 43.7208 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) 0.0053 -DE/DX = 0.0 ! ! D16 D(12,1,4,15) -20.3709 -DE/DX = 0.0 ! ! D17 D(3,1,12,7) -172.358 -DE/DX = 0.0 ! ! D18 D(3,1,12,13) 113.6618 -DE/DX = 0.0 ! ! D19 D(3,1,12,14) -123.4964 -DE/DX = 0.0 ! ! D20 D(4,1,12,7) -48.8719 -DE/DX = 0.0 ! ! D21 D(4,1,12,13) -122.8521 -DE/DX = 0.0 ! ! D22 D(4,1,12,14) -0.0103 -DE/DX = 0.0 ! ! D23 D(10,1,12,7) -144.9189 -DE/DX = 0.0 ! ! D24 D(10,1,12,13) 141.1009 -DE/DX = 0.0 ! ! D25 D(10,1,12,14) -96.0573 -DE/DX = 0.0 ! ! D26 D(11,1,12,7) 156.1605 -DE/DX = 0.0 ! ! D27 D(11,1,12,13) 82.1803 -DE/DX = 0.0 ! ! D28 D(11,1,12,14) -154.9779 -DE/DX = 0.0 ! ! D29 D(1,2,9,12) -116.2793 -DE/DX = 0.0 ! ! D30 D(1,4,6,7) 35.8503 -DE/DX = 0.0 ! ! D31 D(1,4,6,8) -177.739 -DE/DX = 0.0 ! ! D32 D(1,4,6,16) -67.2758 -DE/DX = 0.0 ! ! D33 D(5,4,6,7) -164.493 -DE/DX = 0.0 ! ! D34 D(5,4,6,8) -18.0823 -DE/DX = 0.0 ! ! D35 D(5,4,6,16) 92.3809 -DE/DX = 0.0 ! ! D36 D(9,4,6,7) 79.5786 -DE/DX = 0.0 ! ! D37 D(9,4,6,8) -134.0107 -DE/DX = 0.0 ! ! D38 D(9,4,6,16) -23.5475 -DE/DX = 0.0 ! ! D39 D(10,4,6,7) 99.9644 -DE/DX = 0.0 ! ! D40 D(10,4,6,8) -113.6249 -DE/DX = 0.0 ! ! D41 D(10,4,6,16) -3.1617 -DE/DX = 0.0 ! ! D42 D(5,4,9,2) 141.0979 -DE/DX = 0.0 ! ! D43 D(5,4,9,3) 82.1785 -DE/DX = 0.0 ! ! D44 D(5,4,9,11) 113.6469 -DE/DX = 0.0 ! ! D45 D(5,4,9,12) -122.841 -DE/DX = 0.0 ! ! D46 D(6,4,9,2) -96.0819 -DE/DX = 0.0 ! ! D47 D(6,4,9,3) -155.0012 -DE/DX = 0.0 ! ! D48 D(6,4,9,11) -123.5329 -DE/DX = 0.0 ! ! D49 D(6,4,9,12) -0.0207 -DE/DX = 0.0 ! ! D50 D(14,4,9,2) -118.6546 -DE/DX = 0.0 ! ! D51 D(14,4,9,3) -177.5739 -DE/DX = 0.0 ! ! D52 D(14,4,9,11) -146.1056 -DE/DX = 0.0 ! ! D53 D(14,4,9,12) -22.5934 -DE/DX = 0.0 ! ! D54 D(15,4,9,2) -144.9457 -DE/DX = 0.0 ! ! D55 D(15,4,9,3) 156.1349 -DE/DX = 0.0 ! ! D56 D(15,4,9,11) -172.3967 -DE/DX = 0.0 ! ! D57 D(15,4,9,12) -48.8846 -DE/DX = 0.0 ! ! D58 D(9,4,10,1) -51.718 -DE/DX = 0.0 ! ! D59 D(1,4,14,7) 96.089 -DE/DX = 0.0 ! ! D60 D(1,4,14,8) 155.0141 -DE/DX = 0.0 ! ! D61 D(1,4,14,12) -0.0103 -DE/DX = 0.0 ! ! D62 D(1,4,14,16) 123.4853 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) -141.0887 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) -82.1636 -DE/DX = 0.0 ! ! D65 D(5,4,14,12) 122.812 -DE/DX = 0.0 ! ! D66 D(5,4,14,16) -113.6924 -DE/DX = 0.0 ! ! D67 D(9,4,14,7) 118.6917 -DE/DX = 0.0 ! ! D68 D(9,4,14,8) 177.6168 -DE/DX = 0.0 ! ! D69 D(9,4,14,12) 22.5925 -DE/DX = 0.0 ! ! D70 D(9,4,14,16) 146.088 -DE/DX = 0.0 ! ! D71 D(10,4,14,7) 144.9867 -DE/DX = 0.0 ! ! D72 D(10,4,14,8) -156.0882 -DE/DX = 0.0 ! ! D73 D(10,4,14,12) 48.8874 -DE/DX = 0.0 ! ! D74 D(10,4,14,16) 172.383 -DE/DX = 0.0 ! ! D75 D(4,6,7,12) -79.4599 -DE/DX = 0.0 ! ! D76 D(8,6,7,12) 132.4732 -DE/DX = 0.0 ! ! D77 D(15,6,7,12) 32.0143 -DE/DX = 0.0 ! ! D78 D(16,6,7,12) 49.1456 -DE/DX = 0.0 ! ! D79 D(14,6,15,4) -116.2517 -DE/DX = 0.0 ! ! D80 D(6,7,12,1) 67.8767 -DE/DX = 0.0 ! ! D81 D(6,7,12,2) 94.3253 -DE/DX = 0.0 ! ! D82 D(6,7,12,9) 64.1204 -DE/DX = 0.0 ! ! D83 D(6,7,12,13) -177.3378 -DE/DX = 0.0 ! ! D84 D(3,9,12,7) 3.2282 -DE/DX = 0.0 ! ! D85 D(3,9,12,13) -92.3839 -DE/DX = 0.0 ! ! D86 D(3,9,12,14) 67.3091 -DE/DX = 0.0 ! ! D87 D(4,9,12,7) -20.3596 -DE/DX = 0.0 ! ! D88 D(4,9,12,13) -115.9717 -DE/DX = 0.0 ! ! D89 D(4,9,12,14) 43.7212 -DE/DX = 0.0 ! ! D90 D(10,9,12,7) -99.8807 -DE/DX = 0.0 ! ! D91 D(10,9,12,13) 164.5071 -DE/DX = 0.0 ! ! D92 D(10,9,12,14) -35.7999 -DE/DX = 0.0 ! ! D93 D(11,9,12,7) 113.7009 -DE/DX = 0.0 ! ! D94 D(11,9,12,13) 18.0887 -DE/DX = 0.0 ! ! D95 D(11,9,12,14) 177.7817 -DE/DX = 0.0 ! ! D96 D(1,12,14,4) 0.0053 -DE/DX = 0.0 ! ! D97 D(1,12,14,6) -24.7163 -DE/DX = 0.0 ! ! D98 D(1,12,14,8) -23.5449 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) 79.5501 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) -134.0328 -DE/DX = 0.0 ! ! D101 D(2,12,14,4) 20.3842 -DE/DX = 0.0 ! ! D102 D(2,12,14,6) -4.3374 -DE/DX = 0.0 ! ! D103 D(2,12,14,8) -3.1661 -DE/DX = 0.0 ! ! D104 D(2,12,14,15) 99.9289 -DE/DX = 0.0 ! ! D105 D(2,12,14,16) -113.654 -DE/DX = 0.0 ! ! D106 D(9,12,14,4) -43.7208 -DE/DX = 0.0 ! ! D107 D(9,12,14,6) -68.4424 -DE/DX = 0.0 ! ! D108 D(9,12,14,8) -67.2711 -DE/DX = 0.0 ! ! D109 D(9,12,14,15) 35.824 -DE/DX = 0.0 ! ! D110 D(9,12,14,16) -177.7589 -DE/DX = 0.0 ! ! D111 D(13,12,14,4) 115.9724 -DE/DX = 0.0 ! ! D112 D(13,12,14,6) 91.2508 -DE/DX = 0.0 ! ! D113 D(13,12,14,8) 92.4221 -DE/DX = 0.0 ! ! D114 D(13,12,14,15) -164.4828 -DE/DX = 0.0 ! ! D115 D(13,12,14,16) -18.0657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-119|Freq|RHF|3-21G|C6H10|RL1210|07-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair ts opt3|| 0,1|C,-0.1995591997,0.5697676823,0.0421449847|H,0.2671412689,-0.337371 6538,-0.2944092932|H,-1.2683505145,0.580529714,-0.0817077965|C,0.50250 00454,1.7640853667,-0.0618649034|H,-0.0450634058,2.6852651092,0.033385 7997|C,1.8767584613,1.7941278378,0.1383485062|H,2.4676558575,0.9603057 037,-0.1927233804|H,2.3907014665,2.7381214075,0.088112991|C,-0.0596512 849,0.177203094,2.0191801617|H,-0.6499277686,1.0117073833,2.3495871729 |H,-0.5742082378,-0.7663963053,2.070131724|C,1.3148042087,0.2066982553 ,2.2193275404|H,1.8621213932,-0.7146832516,2.1247065913|C,2.0170473379 ,1.400948475,2.1151564099|H,1.55045667,2.3082002951,2.451592011|H,3.08 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 14:08:20 2013.