Entering Link 1 = C:\G09W\l1.exe PID= 3516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 15-Feb-2012 ****************************************** %chk=H:\Computational\Module 3\Part 1\chair\anti2 transition.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.97517 0.22101 0.14623 C 1.87544 -0.46013 -0.16962 C 0.54799 0.1657 -0.5304 C -0.548 -0.16571 0.53043 C -1.87545 0.46013 0.16964 C -2.97516 -0.22101 -0.14627 H 3.90231 -0.27562 0.41451 H 1.89154 -1.54969 -0.15613 H -1.89156 1.54969 0.15622 H -2.99188 -1.30775 -0.14383 H -3.9023 0.27563 -0.41456 H 2.9919 1.30775 0.14372 H 0.20509 -0.21003 -1.50348 H 0.6577 1.25416 -0.61111 H -0.65771 -1.25417 0.61112 H -0.2051 0.21002 1.50351 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.548 -0.16571 0.53043 C -1.87545 0.46013 0.16964 C -2.97516 -0.22101 -0.14627 C 2.97517 0.22101 0.14623 C 1.87544 -0.46013 -0.16962 C 0.54799 0.1657 -0.5304 H -0.2051 0.21002 1.50351 H -1.89156 1.54969 0.15622 H 1.89154 -1.54969 -0.15613 H 0.6577 1.25416 -0.61111 H 0.20509 -0.21003 -1.50348 H -0.65771 -1.25417 0.61112 H -3.9023 0.27563 -0.41456 H -2.99188 -1.30775 -0.14383 H 2.9919 1.30775 0.14372 H 3.90231 -0.27562 0.41451 Iteration 1 RMS(Cart)= 0.14881631 RMS(Int)= 0.64977366 Iteration 2 RMS(Cart)= 0.13999463 RMS(Int)= 0.57358955 Iteration 3 RMS(Cart)= 0.11952602 RMS(Int)= 0.50327725 Iteration 4 RMS(Cart)= 0.09330133 RMS(Int)= 0.43939322 Iteration 5 RMS(Cart)= 0.08135690 RMS(Int)= 0.38039521 Iteration 6 RMS(Cart)= 0.07498816 RMS(Int)= 0.32557461 Iteration 7 RMS(Cart)= 0.07117989 RMS(Int)= 0.27477062 Iteration 8 RMS(Cart)= 0.06744631 RMS(Int)= 0.22884339 Iteration 9 RMS(Cart)= 0.06240206 RMS(Int)= 0.18951759 Iteration 10 RMS(Cart)= 0.05605305 RMS(Int)= 0.15761415 Iteration 11 RMS(Cart)= 0.05074231 RMS(Int)= 0.13393825 Iteration 12 RMS(Cart)= 0.03618428 RMS(Int)= 0.11909988 Iteration 13 RMS(Cart)= 0.02810493 RMS(Int)= 0.10893034 Iteration 14 RMS(Cart)= 0.02687028 RMS(Int)= 0.10199507 Iteration 15 RMS(Cart)= 0.02600264 RMS(Int)= 0.09814769 Iteration 16 RMS(Cart)= 0.02211510 RMS(Int)= 0.09714798 Iteration 17 RMS(Cart)= 0.00087141 RMS(Int)= 0.09715406 Iteration 18 RMS(Cart)= 0.00024288 RMS(Int)= 0.09715529 Iteration 19 RMS(Cart)= 0.00007416 RMS(Int)= 0.09715519 Iteration 20 RMS(Cart)= 0.00002528 RMS(Int)= 0.09715499 Iteration 21 RMS(Cart)= 0.00000904 RMS(Int)= 0.09715488 Iteration 22 RMS(Cart)= 0.00000332 RMS(Int)= 0.09715483 Iteration 23 RMS(Cart)= 0.00000123 RMS(Int)= 0.09715481 Iteration 24 RMS(Cart)= 0.00000046 RMS(Int)= 0.09715480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3844 1.3316 1.5113 estimate D2E/DX2 ! ! R2 R(1,7) 1.0917 1.0855 1.098 estimate D2E/DX2 ! ! R3 R(1,12) 1.0919 1.0869 1.0969 estimate D2E/DX2 ! ! R4 R(2,3) 1.3844 1.5113 1.3316 estimate D2E/DX2 ! ! R5 R(2,8) 1.0898 1.0898 1.0898 estimate D2E/DX2 ! ! R6 R(3,4) 3.7944 1.5609 5.9739 estimate D2E/DX2 ! ! R7 R(3,13) 1.0917 1.098 1.0855 estimate D2E/DX2 ! ! R8 R(3,14) 1.0919 1.0969 1.0869 estimate D2E/DX2 ! ! R9 R(4,5) 1.3844 1.5113 1.3316 estimate D2E/DX2 ! ! R10 R(4,15) 1.0919 1.0969 1.0869 estimate D2E/DX2 ! ! R11 R(4,16) 1.0917 1.098 1.0855 estimate D2E/DX2 ! ! R12 R(5,6) 1.3844 1.3316 1.5113 estimate D2E/DX2 ! ! R13 R(5,9) 1.0898 1.0898 1.0898 estimate D2E/DX2 ! ! R14 R(6,10) 1.0919 1.0869 1.0969 estimate D2E/DX2 ! ! R15 R(6,11) 1.0917 1.0855 1.098 estimate D2E/DX2 ! ! R16 R(1,6) 3.7944 5.9739 1.5609 estimate D2E/DX2 ! ! A1 A(2,1,7) 112.4606 122.0063 110.1308 estimate D2E/DX2 ! ! A2 A(2,1,12) 129.6141 121.5761 109.9146 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5213 116.417 107.793 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9756 124.7657 124.7657 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.4657 119.7553 115.465 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.4657 115.465 119.7553 estimate D2E/DX2 ! ! A7 A(2,3,4) 55.8382 111.5046 29.2992 estimate D2E/DX2 ! ! A8 A(2,3,13) 112.4608 110.1308 122.0064 estimate D2E/DX2 ! ! A9 A(2,3,14) 129.6135 109.9145 121.576 estimate D2E/DX2 ! ! A10 A(4,3,13) 137.2664 108.0814 145.9989 estimate D2E/DX2 ! ! A11 A(4,3,14) 99.6592 109.3239 95.1172 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5213 107.7929 116.4169 estimate D2E/DX2 ! ! A13 A(3,4,5) 55.8362 111.5046 29.2979 estimate D2E/DX2 ! ! A14 A(3,4,15) 99.6595 109.3237 95.1177 estimate D2E/DX2 ! ! A15 A(3,4,16) 137.2674 108.0815 145.9991 estimate D2E/DX2 ! ! A16 A(5,4,15) 129.6141 109.9146 121.5761 estimate D2E/DX2 ! ! A17 A(5,4,16) 112.4606 110.1308 122.0063 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5212 107.793 116.417 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9756 124.7657 124.7657 estimate D2E/DX2 ! ! A20 A(4,5,9) 119.4657 115.465 119.7553 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.4657 119.7553 115.465 estimate D2E/DX2 ! ! A22 A(5,6,10) 129.6134 121.576 109.9145 estimate D2E/DX2 ! ! A23 A(5,6,11) 112.4609 122.0064 110.1308 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5214 116.4169 107.7929 estimate D2E/DX2 ! ! A25 A(2,1,6) 55.8362 29.2979 111.5046 estimate D2E/DX2 ! ! A26 A(6,1,7) 137.2674 145.9991 108.0815 estimate D2E/DX2 ! ! A27 A(6,1,12) 99.6595 95.1177 109.3237 estimate D2E/DX2 ! ! A28 A(1,6,5) 55.8382 29.2992 111.5046 estimate D2E/DX2 ! ! A29 A(1,6,10) 99.6591 95.1172 109.3239 estimate D2E/DX2 ! ! A30 A(1,6,11) 137.2664 145.9989 108.0814 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -158.1935 178.972 -125.4133 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 25.332 0.3951 55.9555 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.6711 -1.3421 -6.7959 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.8545 -179.9191 174.5729 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -68.9652 -114.609 -26.8512 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 158.1915 125.4096 -178.9715 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.6699 6.7922 1.3425 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 107.5092 64.0227 151.7253 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -25.3341 -55.9588 -0.395 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.8557 -174.5761 179.919 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9967 179.9997 179.994 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -48.2321 -58.2566 -23.839 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 93.104 58.8169 134.8387 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -93.1072 -58.8175 -134.8446 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 38.6641 62.9262 21.3225 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -179.9999 179.9997 -179.9999 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 48.2268 58.2559 23.8297 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 179.998 179.9996 179.9967 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -38.6659 -62.9269 -21.3256 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 68.9617 114.6051 26.8482 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -107.5127 -64.026 -151.7287 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.6711 -6.7959 -1.3421 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.8545 174.5729 -179.9191 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -158.1935 -125.4133 178.972 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 25.332 55.9555 0.3951 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.6699 1.3425 6.7922 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 158.1915 -178.9715 125.4096 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.8557 179.919 -174.5761 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -25.3341 -0.395 -55.9588 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 68.9617 26.8482 114.6051 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -107.5127 -151.7287 -64.026 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 179.9967 179.994 179.9997 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 48.2268 23.8297 58.2559 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -93.1071 -134.8446 -58.8175 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 93.1039 134.8387 58.8169 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -38.6659 -21.3256 -62.9269 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -179.9999 -179.9999 179.9997 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -48.2322 -23.839 -58.2566 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 179.998 179.9967 179.9996 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 38.6641 21.3225 62.9262 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -68.9652 -26.8512 -114.609 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 107.5092 151.7253 64.0227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877059 0.200104 0.190164 2 6 0 1.269778 -0.491164 -0.844154 3 6 0 0.536125 0.173946 -1.811539 4 6 0 -0.536181 -0.173992 1.811569 5 6 0 -1.269768 0.491164 0.844165 6 6 0 -1.877006 -0.200058 -0.190207 7 1 0 2.701801 -0.358221 0.637330 8 1 0 1.322433 -1.579449 -0.865205 9 1 0 -1.322401 1.579449 0.865249 10 1 0 -1.929059 -1.275321 -0.372874 11 1 0 -2.701736 0.358280 -0.637380 12 1 0 1.929121 1.275372 0.372795 13 1 0 0.443282 -0.402261 -2.734171 14 1 0 0.374063 1.245039 -1.948515 15 1 0 -0.374156 -1.245092 1.948541 16 1 0 -0.443349 0.402202 2.734210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384361 0.000000 3 C 2.409481 1.384360 0.000000 4 C 2.931319 3.227220 3.794445 0.000000 5 C 3.227220 3.203854 3.227172 1.384360 0.000000 6 C 3.794445 3.227172 2.931177 2.409481 1.384360 7 H 1.091734 2.064741 3.312146 3.449247 4.066644 8 H 2.142013 1.089761 2.142013 3.548926 3.732143 9 H 3.548926 3.732143 3.548909 2.142013 1.089761 10 H 4.120731 3.327096 3.201135 2.815107 2.244174 11 H 4.655665 4.066600 3.449112 3.312144 2.064744 12 H 1.091910 2.244181 2.815118 3.201319 3.327171 13 H 3.312144 2.064744 1.091735 4.655664 4.066600 14 H 2.815108 2.244175 1.091910 4.120731 3.327096 15 H 3.201319 3.327171 4.120738 1.091910 2.244182 16 H 3.449247 4.066644 4.655675 1.091734 2.064741 6 7 8 9 10 6 C 0.000000 7 H 4.655675 0.000000 8 H 3.548909 2.377323 0.000000 9 H 2.142013 4.472216 4.468585 0.000000 10 H 1.091910 4.827675 3.302588 3.170283 0.000000 11 H 1.091735 5.597899 4.472207 2.377333 1.826375 12 H 4.120737 1.826374 3.170287 3.302631 4.684828 13 H 3.449112 4.058309 2.377333 4.472207 3.459184 14 H 3.201135 3.830849 3.170283 3.302588 3.760216 15 H 2.815120 3.459382 3.302632 3.170287 2.794209 16 H 3.312146 3.855790 4.472216 2.377322 3.830847 11 12 13 14 15 11 H 0.000000 12 H 4.827666 0.000000 13 H 3.855657 3.830850 0.000000 14 H 3.459184 2.794209 1.826374 0.000000 15 H 3.830851 3.760425 4.827666 4.684829 0.000000 16 H 4.058309 3.459382 5.597899 4.827676 1.826373 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 1.445869 -1.204738 0.240041 2 6 0 1.541689 -0.000008 -0.435161 3 6 0 1.445805 1.204744 0.239992 4 6 0 -1.445869 -1.204738 -0.240041 5 6 0 -1.541689 -0.000008 0.435161 6 6 0 -1.445805 1.204744 -0.239993 7 1 0 1.902656 -2.029152 -0.310931 8 1 0 1.636876 -0.000027 -1.520757 9 1 0 -1.636876 -0.000027 1.520757 10 1 0 -1.348222 1.397119 -1.310383 11 1 0 -1.902579 2.029157 0.310993 12 1 0 1.348314 -1.397089 1.310439 13 1 0 1.902579 2.029157 -0.310994 14 1 0 1.348222 1.397121 1.310383 15 1 0 -1.348314 -1.397090 -1.310438 16 1 0 -1.902656 -2.029152 0.310932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4558972 2.4774633 1.8124219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 211.4744768611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.522476654 A.U. after 11 cycles Convg = 0.5902D-08 -V/T = 2.0041 ********************************************************************** 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 -- -11.17738 -11.17697 -11.17680 -11.17656 -11.17181 Alpha occ. eigenvalues -- -11.17155 -1.06745 -1.05304 -0.90835 -0.89353 Alpha occ. eigenvalues -- -0.74725 -0.74514 -0.63637 -0.63345 -0.60503 Alpha occ. eigenvalues -- -0.59921 -0.51553 -0.50862 -0.50091 -0.49547 Alpha occ. eigenvalues -- -0.43947 -0.34932 -0.21747 Alpha virt. eigenvalues -- 0.05193 0.20014 0.25133 0.28356 0.29099 Alpha virt. eigenvalues -- 0.31356 0.31644 0.32156 0.33944 0.37589 Alpha virt. eigenvalues -- 0.37952 0.39475 0.41543 0.52157 0.52579 Alpha virt. eigenvalues -- 0.58519 0.59719 0.86254 0.87711 0.92134 Alpha virt. eigenvalues -- 0.92502 0.96251 0.99383 1.03661 1.03939 Alpha virt. eigenvalues -- 1.05094 1.09872 1.10555 1.13573 1.13662 Alpha virt. eigenvalues -- 1.18140 1.24144 1.27126 1.29377 1.32968 Alpha virt. eigenvalues -- 1.33127 1.33360 1.37843 1.39182 1.39472 Alpha virt. eigenvalues -- 1.39759 1.48660 1.49752 1.57173 1.63036 Alpha virt. eigenvalues -- 1.67971 1.80270 1.81331 2.00555 2.10628 Alpha virt. eigenvalues -- 2.14421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277523 0.431837 -0.111930 0.065701 -0.005544 -0.004348 2 C 0.431837 5.210438 0.431809 -0.005544 -0.014726 -0.005546 3 C -0.111930 0.431809 5.277534 -0.004348 -0.005546 0.065721 4 C 0.065701 -0.005544 -0.004348 5.277523 0.431837 -0.111930 5 C -0.005544 -0.014726 -0.005546 0.431837 5.210438 0.431809 6 C -0.004348 -0.005546 0.065721 -0.111930 0.431809 5.277534 7 H 0.384639 -0.061677 0.003995 0.000289 0.000022 -0.000005 8 H -0.037163 0.407926 -0.037164 0.000082 0.000075 0.000082 9 H 0.000082 0.000075 0.000082 -0.037163 0.407926 -0.037164 10 H 0.000056 0.000039 -0.000942 -0.000419 -0.034505 0.390402 11 H -0.000005 0.000022 0.000289 0.003995 -0.061677 0.384639 12 H 0.390401 -0.034504 -0.000419 -0.000941 0.000039 0.000056 13 H 0.003995 -0.061677 0.384639 -0.000005 0.000022 0.000289 14 H -0.000419 -0.034505 0.390402 0.000056 0.000039 -0.000942 15 H -0.000941 0.000039 0.000056 0.390401 -0.034503 -0.000419 16 H 0.000289 0.000022 -0.000005 0.384639 -0.061677 0.003995 7 8 9 10 11 12 1 C 0.384639 -0.037163 0.000082 0.000056 -0.000005 0.390401 2 C -0.061677 0.407926 0.000075 0.000039 0.000022 -0.034504 3 C 0.003995 -0.037164 0.000082 -0.000942 0.000289 -0.000419 4 C 0.000289 0.000082 -0.037163 -0.000419 0.003995 -0.000941 5 C 0.000022 0.000075 0.407926 -0.034505 -0.061677 0.000039 6 C -0.000005 0.000082 -0.037164 0.390402 0.384639 0.000056 7 H 0.507134 -0.002925 0.000000 0.000000 0.000000 -0.027104 8 H -0.002925 0.439047 0.000003 0.000084 0.000000 0.001357 9 H 0.000000 0.000003 0.439047 0.001357 -0.002925 0.000083 10 H 0.000000 0.000084 0.001357 0.454695 -0.027104 0.000001 11 H 0.000000 0.000000 -0.002925 -0.027104 0.507133 0.000000 12 H -0.027104 0.001357 0.000083 0.000001 0.000000 0.454696 13 H -0.000128 -0.002925 0.000000 0.000018 -0.000001 0.000016 14 H 0.000016 0.001357 0.000084 0.000010 0.000018 0.000872 15 H 0.000018 0.000083 0.001357 0.000872 0.000016 0.000010 16 H -0.000001 0.000000 -0.002925 0.000016 -0.000128 0.000018 13 14 15 16 1 C 0.003995 -0.000419 -0.000941 0.000289 2 C -0.061677 -0.034505 0.000039 0.000022 3 C 0.384639 0.390402 0.000056 -0.000005 4 C -0.000005 0.000056 0.390401 0.384639 5 C 0.000022 0.000039 -0.034503 -0.061677 6 C 0.000289 -0.000942 -0.000419 0.003995 7 H -0.000128 0.000016 0.000018 -0.000001 8 H -0.002925 0.001357 0.000083 0.000000 9 H 0.000000 0.000084 0.001357 -0.002925 10 H 0.000018 0.000010 0.000872 0.000016 11 H -0.000001 0.000018 0.000016 -0.000128 12 H 0.000016 0.000872 0.000010 0.000018 13 H 0.507133 -0.027104 0.000000 0.000000 14 H -0.027104 0.454695 0.000001 0.000000 15 H 0.000000 0.000001 0.454696 -0.027104 16 H 0.000000 0.000000 -0.027104 0.507134 Mulliken atomic charges: 1 1 C -0.394174 2 C -0.264029 3 C -0.394175 4 C -0.394174 5 C -0.264029 6 C -0.394175 7 H 0.195728 8 H 0.230081 9 H 0.230081 10 H 0.215421 11 H 0.195728 12 H 0.215419 13 H 0.195728 14 H 0.215421 15 H 0.215419 16 H 0.195728 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016974 2 C -0.033947 3 C 0.016974 4 C 0.016974 5 C -0.033947 6 C 0.016974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 728.9062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7721 YY= -38.0296 ZZ= -34.8678 XY= 0.0000 XZ= -0.9312 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8823 YY= -0.1398 ZZ= 3.0221 XY= 0.0000 XZ= -0.9312 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -634.4745 YYYY= -329.9593 ZZZZ= -91.2097 XXXY= 0.0000 XXXZ= -11.1264 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.7610 ZZZY= 0.0000 XXYY= -134.7986 XXZZ= -106.6536 YYZZ= -66.5186 XXYZ= 0.0000 YYXZ= -0.2670 ZZXY= 0.0000 N-N= 2.114744768611D+02 E-N=-9.606271485748D+02 KE= 2.305666368427D+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 0.011974548 -0.026394847 0.020241275 2 6 -0.007616618 0.046554002 0.004507363 3 6 -0.013856870 -0.026889312 -0.018298890 4 6 0.013840234 0.026897664 0.018296533 5 6 0.007628204 -0.046553776 -0.004490067 6 6 -0.011970294 0.026386254 -0.020257404 7 1 -0.013677744 0.007467369 0.012611711 8 1 0.007248271 0.013745199 -0.005035003 9 1 -0.007248627 -0.013745206 0.005034471 10 1 0.009455922 0.014415610 0.013943122 11 1 0.013678156 -0.007466880 -0.012610886 12 1 -0.009458774 -0.014415892 -0.013941067 13 1 -0.016956895 0.007403011 0.007716206 14 1 0.009467484 -0.014047066 0.014306821 15 1 -0.009464502 0.014047350 -0.014308682 16 1 0.016957506 -0.007403480 -0.007715503 ------------------------------------------------------------------- Cartesian Forces: Max 0.046554002 RMS 0.016831474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036038152 RMS 0.011452415 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00484 0.00997 0.01059 0.01880 0.02115 Eigenvalues --- 0.02115 0.02184 0.02211 0.02298 0.02298 Eigenvalues --- 0.02915 0.03367 0.03409 0.03411 0.06695 Eigenvalues --- 0.07021 0.10126 0.10298 0.10412 0.10812 Eigenvalues --- 0.11292 0.12083 0.13326 0.13501 0.15956 Eigenvalues --- 0.15967 0.16738 0.21524 0.34593 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34613 0.34840 0.34840 0.43385 0.45420 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D16 D35 D13 D34 1 0.25826 0.25826 0.23383 0.23383 0.23383 D14 D36 D19 D40 D15 1 0.23383 0.22933 0.22933 0.22933 0.22933 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03727 0.03727 0.00000 0.01880 2 R2 0.00175 0.00175 -0.01892 0.00997 3 R3 0.00140 0.00140 0.00000 0.01059 4 R4 -0.03727 -0.03727 0.00000 0.00484 5 R5 0.00000 0.00000 -0.01056 0.02115 6 R6 0.64362 0.64362 0.00211 0.02115 7 R7 -0.00175 -0.00175 0.00000 0.02184 8 R8 -0.00140 -0.00140 0.00000 0.02211 9 R9 -0.03727 -0.03727 0.00516 0.02298 10 R10 -0.00140 -0.00140 0.00000 0.02298 11 R11 -0.00175 -0.00175 -0.00878 0.02915 12 R12 0.03727 0.03727 0.00000 0.03367 13 R13 0.00000 0.00000 0.00000 0.03409 14 R14 0.00140 0.00140 0.00000 0.03411 15 R15 0.00175 0.00175 0.00000 0.06695 16 R16 -0.64362 -0.64362 0.01377 0.07021 17 A1 -0.01260 -0.01260 0.00000 0.10126 18 A2 -0.00483 -0.00483 0.00000 0.10298 19 A3 -0.00799 -0.00799 -0.00449 0.10412 20 A4 0.00000 0.00000 0.00000 0.10812 21 A5 -0.00380 -0.00380 0.00000 0.11292 22 A6 0.00380 0.00380 0.00000 0.12083 23 A7 -0.08486 -0.08486 -0.01956 0.13326 24 A8 0.01260 0.01260 0.00000 0.13501 25 A9 0.00483 0.00483 0.00000 0.15956 26 A10 0.02198 0.02198 0.00000 0.15967 27 A11 -0.00073 -0.00073 0.00000 0.16738 28 A12 0.00799 0.00799 0.03486 0.21524 29 A13 -0.08486 -0.08486 0.00000 0.34593 30 A14 -0.00073 -0.00073 -0.01201 0.34593 31 A15 0.02198 0.02198 0.00000 0.34593 32 A16 0.00483 0.00483 -0.01201 0.34593 33 A17 0.01260 0.01260 0.00000 0.34613 34 A18 0.00799 0.00799 -0.00635 0.34613 35 A19 0.00000 0.00000 0.00000 0.34613 36 A20 0.00380 0.00380 -0.00635 0.34613 37 A21 -0.00380 -0.00380 -0.00939 0.34840 38 A22 -0.00483 -0.00483 -0.00008 0.34840 39 A23 -0.01260 -0.01260 0.00653 0.43385 40 A24 -0.00799 -0.00799 0.00000 0.45420 41 A25 0.08486 0.08486 0.00001 0.48314 42 A26 -0.02198 -0.02198 0.00001 0.48314 43 A27 0.00073 0.00073 0.000001000.00000 44 A28 0.08486 0.08486 0.000001000.00000 45 A29 0.00073 0.00073 0.000001000.00000 46 A30 -0.02198 -0.02198 0.000001000.00000 47 D1 0.05831 0.05831 0.000001000.00000 48 D2 0.05818 0.05818 0.000001000.00000 49 D3 -0.01382 -0.01382 0.000001000.00000 50 D4 -0.01395 -0.01395 0.000001000.00000 51 D5 0.08365 0.08365 0.000001000.00000 52 D6 0.05832 0.05832 0.000001000.00000 53 D7 -0.01382 -0.01382 0.000001000.00000 54 D8 0.08352 0.08352 0.000001000.00000 55 D9 0.05818 0.05818 0.000001000.00000 56 D10 -0.01395 -0.01395 0.000001000.00000 57 D11 -0.00001 -0.00001 0.000001000.00000 58 D12 0.03874 0.03874 0.000001000.00000 59 D13 0.09057 0.09057 0.000001000.00000 60 D14 -0.09058 -0.09058 0.000001000.00000 61 D15 -0.05184 -0.05184 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03875 -0.03875 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05183 0.05183 0.000001000.00000 66 D20 -0.08365 -0.08365 0.000001000.00000 67 D21 -0.08352 -0.08352 0.000001000.00000 68 D22 0.01382 0.01382 0.000001000.00000 69 D23 0.01395 0.01395 0.000001000.00000 70 D24 -0.05831 -0.05831 0.000001000.00000 71 D25 -0.05818 -0.05818 0.000001000.00000 72 D26 0.01382 0.01382 0.000001000.00000 73 D27 -0.05832 -0.05832 0.000001000.00000 74 D28 0.01395 0.01395 0.000001000.00000 75 D29 -0.05818 -0.05818 0.000001000.00000 76 D30 0.08365 0.08365 0.000001000.00000 77 D31 0.08352 0.08352 0.000001000.00000 78 D32 0.00001 0.00001 0.000001000.00000 79 D33 0.03875 0.03875 0.000001000.00000 80 D34 0.09058 0.09058 0.000001000.00000 81 D35 -0.09057 -0.09057 0.000001000.00000 82 D36 -0.05183 -0.05183 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03874 -0.03874 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05184 0.05184 0.000001000.00000 87 D41 -0.08365 -0.08365 0.000001000.00000 88 D42 -0.08352 -0.08352 0.000001000.00000 RFO step: Lambda0=1.879815487D-02 Lambda=-2.54708089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.06272158 RMS(Int)= 0.00594553 Iteration 2 RMS(Cart)= 0.00913321 RMS(Int)= 0.00041873 Iteration 3 RMS(Cart)= 0.00001641 RMS(Int)= 0.00041863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61606 0.00659 0.00000 -0.00204 -0.00279 2.61327 R2 2.06308 -0.00899 0.00000 -0.00626 -0.00626 2.05682 R3 2.06341 -0.01698 0.00000 -0.01162 -0.01162 2.05179 R4 2.61606 0.00660 0.00000 0.00664 0.00597 2.62203 R5 2.05935 -0.01328 0.00000 -0.00890 -0.00890 2.05045 R6 7.17046 -0.02529 0.00000 -0.25523 -0.25505 6.91542 R7 2.06308 -0.00899 0.00000 -0.00585 -0.00585 2.05722 R8 2.06341 -0.01698 0.00000 -0.01129 -0.01129 2.05212 R9 2.61606 0.00659 0.00000 0.00663 0.00596 2.62202 R10 2.06341 -0.01698 0.00000 -0.01129 -0.01129 2.05212 R11 2.06308 -0.00899 0.00000 -0.00585 -0.00585 2.05722 R12 2.61606 0.00660 0.00000 -0.00204 -0.00279 2.61327 R13 2.05935 -0.01328 0.00000 -0.00890 -0.00890 2.05045 R14 2.06341 -0.01698 0.00000 -0.01162 -0.01162 2.05179 R15 2.06308 -0.00899 0.00000 -0.00626 -0.00626 2.05682 R16 7.17046 -0.02529 0.00000 -0.10548 -0.10461 7.06585 A1 1.96281 0.01464 0.00000 0.03170 0.03189 1.99470 A2 2.26219 -0.01450 0.00000 -0.02601 -0.02634 2.23585 A3 1.98132 0.00344 0.00000 0.00759 0.00737 1.98869 A4 2.11142 0.03604 0.00000 0.03469 0.03394 2.14536 A5 2.08507 -0.01808 0.00000 -0.01746 -0.01720 2.06787 A6 2.08507 -0.01808 0.00000 -0.01835 -0.01805 2.06702 A7 0.97456 -0.01213 0.00000 -0.00612 -0.00729 0.96727 A8 1.96281 0.01463 0.00000 0.02876 0.02960 1.99241 A9 2.26218 -0.01449 0.00000 -0.02713 -0.02732 2.23486 A10 2.39575 0.00133 0.00000 -0.00864 -0.00834 2.38741 A11 1.73938 -0.00462 0.00000 -0.01130 -0.01122 1.72816 A12 1.98132 0.00344 0.00000 0.00573 0.00529 1.98661 A13 0.97452 -0.01213 0.00000 -0.00613 -0.00730 0.96722 A14 1.73939 -0.00462 0.00000 -0.01130 -0.01122 1.72816 A15 2.39577 0.00133 0.00000 -0.00864 -0.00834 2.38743 A16 2.26219 -0.01450 0.00000 -0.02713 -0.02733 2.23487 A17 1.96281 0.01464 0.00000 0.02877 0.02960 1.99241 A18 1.98132 0.00344 0.00000 0.00573 0.00529 1.98661 A19 2.11142 0.03604 0.00000 0.03469 0.03394 2.14536 A20 2.08507 -0.01808 0.00000 -0.01835 -0.01805 2.06702 A21 2.08507 -0.01808 0.00000 -0.01746 -0.01720 2.06787 A22 2.26218 -0.01449 0.00000 -0.02601 -0.02634 2.23584 A23 1.96281 0.01463 0.00000 0.03170 0.03189 1.99470 A24 1.98132 0.00344 0.00000 0.00759 0.00737 1.98869 A25 0.97452 -0.01213 0.00000 -0.02587 -0.02659 0.94794 A26 2.39577 0.00133 0.00000 -0.00352 -0.00324 2.39253 A27 1.73939 -0.00462 0.00000 -0.01147 -0.01154 1.72784 A28 0.97456 -0.01213 0.00000 -0.02586 -0.02657 0.94799 A29 1.73938 -0.00462 0.00000 -0.01147 -0.01154 1.72784 A30 2.39575 0.00133 0.00000 -0.00352 -0.00324 2.39251 D1 -2.76100 -0.01199 0.00000 -0.06239 -0.06284 -2.82383 D2 0.44213 -0.00886 0.00000 -0.04053 -0.04063 0.40150 D3 -0.06407 0.00006 0.00000 -0.02136 -0.02157 -0.08564 D4 3.13905 0.00319 0.00000 0.00050 0.00063 3.13969 D5 -1.20367 0.00646 0.00000 0.02317 0.02387 -1.17980 D6 2.76096 0.01199 0.00000 0.04882 0.04948 2.81044 D7 0.06405 -0.00006 0.00000 0.02458 0.02457 0.08863 D8 1.87639 0.00333 0.00000 0.00134 0.00170 1.87809 D9 -0.44216 0.00886 0.00000 0.02699 0.02731 -0.41485 D10 -3.13907 -0.00319 0.00000 0.00275 0.00241 -3.13667 D11 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D12 -0.84181 -0.01027 0.00000 -0.02348 -0.02334 -0.86515 D13 1.62497 -0.00954 0.00000 -0.04693 -0.04634 1.57863 D14 -1.62503 0.00954 0.00000 0.04693 0.04634 -1.57868 D15 0.67482 -0.00073 0.00000 0.02345 0.02300 0.69781 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.84172 0.01027 0.00000 0.02348 0.02335 0.86506 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D19 -0.67485 0.00073 0.00000 -0.02344 -0.02299 -0.69784 D20 1.20361 -0.00646 0.00000 -0.02318 -0.02388 1.17973 D21 -1.87645 -0.00334 0.00000 -0.00135 -0.00171 -1.87816 D22 -0.06407 0.00006 0.00000 -0.02457 -0.02457 -0.08864 D23 3.13905 0.00319 0.00000 -0.00274 -0.00240 3.13665 D24 -2.76100 -0.01199 0.00000 -0.04883 -0.04948 -2.81048 D25 0.44213 -0.00886 0.00000 -0.02700 -0.02732 0.41481 D26 0.06405 -0.00006 0.00000 0.02136 0.02158 0.08563 D27 2.76096 0.01199 0.00000 0.06239 0.06283 2.82379 D28 -3.13907 -0.00319 0.00000 -0.00050 -0.00063 -3.13970 D29 -0.44216 0.00886 0.00000 0.04053 0.04062 -0.40154 D30 1.20361 -0.00646 0.00000 -0.04264 -0.04266 1.16095 D31 -1.87645 -0.00334 0.00000 -0.02078 -0.02045 -1.89690 D32 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D33 0.84172 0.01027 0.00000 0.01447 0.01419 0.85590 D34 -1.62503 0.00954 0.00000 0.02585 0.02551 -1.59951 D35 1.62497 -0.00954 0.00000 -0.02585 -0.02551 1.59946 D36 -0.67485 0.00073 0.00000 -0.01138 -0.01132 -0.68617 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D38 -0.84181 -0.01027 0.00000 -0.01447 -0.01419 -0.85600 D39 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D40 0.67482 -0.00073 0.00000 0.01139 0.01133 0.68614 D41 -1.20367 0.00646 0.00000 0.04263 0.04265 -1.16102 D42 1.87639 0.00333 0.00000 0.02077 0.02044 1.89683 Item Value Threshold Converged? Maximum Force 0.036038 0.000450 NO RMS Force 0.011452 0.000300 NO Maximum Displacement 0.226498 0.001800 NO RMS Displacement 0.070118 0.001200 NO Predicted change in Energy=-2.357711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843904 0.190762 0.242770 2 6 0 1.232720 -0.478509 -0.801688 3 6 0 0.464530 0.163813 -1.762162 4 6 0 -0.464599 -0.163856 1.762203 5 6 0 -1.232711 0.478509 0.801699 6 6 0 -1.843838 -0.190720 -0.242823 7 1 0 2.646489 -0.366149 0.722736 8 1 0 1.293870 -1.561503 -0.828567 9 1 0 -1.293842 1.561504 0.828608 10 1 0 -1.881705 -1.260918 -0.422053 11 1 0 -2.646409 0.366203 -0.722799 12 1 0 1.881779 1.260965 0.421968 13 1 0 0.323424 -0.409876 -2.676547 14 1 0 0.298877 1.230170 -1.883399 15 1 0 -0.298978 -1.230218 1.883435 16 1 0 -0.323508 0.409821 2.676598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382882 0.000000 3 C 2.433752 1.387517 0.000000 4 C 2.786326 3.090864 3.659480 0.000000 5 C 3.140184 3.092748 3.090800 1.387514 0.000000 6 C 3.739086 3.140122 2.786153 2.433752 1.382885 7 H 1.088421 2.082123 3.349107 3.286378 3.970878 8 H 2.126202 1.085052 2.129817 3.428954 3.633598 9 H 3.473843 3.633598 3.428921 2.129814 1.085052 10 H 4.053335 3.233563 3.054598 2.825369 2.223594 11 H 4.596304 3.970819 3.286210 3.349103 2.082126 12 H 1.085763 2.223597 2.825378 3.054805 3.233649 13 H 3.345898 2.084856 1.088636 4.514865 3.912669 14 H 2.826317 2.227497 1.085935 3.977010 3.181274 15 H 3.050067 3.181361 3.977015 1.085935 2.227500 16 H 3.266370 3.912729 4.514877 1.088636 2.084853 6 7 8 9 10 6 C 0.000000 7 H 4.596315 0.000000 8 H 3.473810 2.380124 0.000000 9 H 2.126205 4.387854 4.381285 0.000000 10 H 1.085763 4.755596 3.215569 3.142578 0.000000 11 H 1.088421 5.535402 4.387828 2.380135 1.822839 12 H 4.053339 1.822839 3.142579 3.215626 4.608262 13 H 3.266200 4.117483 2.383913 4.334512 3.266436 14 H 3.049860 3.853758 3.145809 3.162517 3.618837 15 H 2.826327 3.281709 3.162574 3.145810 2.796649 16 H 3.345904 3.638762 4.334537 2.383902 3.849803 11 12 13 14 15 11 H 0.000000 12 H 4.755584 0.000000 13 H 3.638590 3.849802 0.000000 14 H 3.281484 2.796649 1.821932 0.000000 15 H 3.853757 3.619058 4.674803 4.538719 0.000000 16 H 4.117483 3.266664 5.454043 4.674816 1.821931 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 1.440040 -1.168344 0.237825 2 6 0 1.489309 0.050765 -0.413103 3 6 0 1.303591 1.261580 0.238541 4 6 0 -1.303671 -1.261578 -0.238587 5 6 0 -1.489308 -0.050779 0.413103 6 6 0 -1.439961 1.168355 -0.237779 7 1 0 1.900658 -1.987757 -0.310859 8 1 0 1.602829 0.056934 -1.492183 9 1 0 -1.602828 -0.056984 1.492183 10 1 0 -1.332506 1.355950 -1.301800 11 1 0 -1.900561 1.987769 0.310918 12 1 0 1.332610 -1.355917 1.301853 13 1 0 1.682554 2.123943 -0.307212 14 1 0 1.178410 1.436477 1.302964 15 1 0 -1.178515 -1.436456 -1.303016 16 1 0 -1.682651 -2.123943 0.307153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147404 2.7045324 1.9122734 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 214.4158237965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.546368254 A.U. after 11 cycles Convg = 0.3886D-08 -V/T = 2.0040 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 0.001245425 -0.022249759 0.017078592 2 6 -0.004945096 0.038242650 -0.001494148 3 6 -0.012847995 -0.024114984 -0.007565505 4 6 0.012825438 0.024123821 0.007563370 5 6 0.004959602 -0.038242861 0.001516405 6 6 -0.001238168 0.022241026 -0.017099400 7 1 -0.012506196 0.005663317 0.009428989 8 1 0.006843135 0.009458224 -0.004922960 9 1 -0.006843640 -0.009458247 0.004922212 10 1 0.006958230 0.010151172 0.012044359 11 1 0.012506198 -0.005663166 -0.009428048 12 1 -0.006961608 -0.010151538 -0.012041873 13 1 -0.013227914 0.005549147 0.008204321 14 1 0.008807602 -0.009908823 0.011215392 15 1 -0.008804100 0.009909179 -0.011217631 16 1 0.013229088 -0.005549156 -0.008204075 ------------------------------------------------------------------- Cartesian Forces: Max 0.038242861 RMS 0.013525503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026488235 RMS 0.009143225 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00322 0.00497 0.01038 0.01928 0.02138 Eigenvalues --- 0.02215 0.02222 0.02269 0.02301 0.02473 Eigenvalues --- 0.02915 0.03295 0.03353 0.03404 0.06656 Eigenvalues --- 0.06883 0.10006 0.10183 0.10287 0.10842 Eigenvalues --- 0.11489 0.12263 0.13295 0.13582 0.15932 Eigenvalues --- 0.15944 0.16954 0.21912 0.34561 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34648 0.34840 0.34888 0.43081 0.45472 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D30 D41 D20 1 0.64853 0.64422 0.11555 -0.11547 0.11509 D5 D7 D22 D26 D3 1 -0.11499 -0.09794 0.09789 -0.09381 0.09375 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03721 -0.03721 -0.00261 0.01928 2 R2 0.00172 -0.00172 0.00000 0.00497 3 R3 0.00135 -0.00135 0.00000 0.01038 4 R4 -0.03736 0.03736 -0.01956 -0.00322 5 R5 -0.00004 0.00004 0.00000 0.02138 6 R6 0.64609 -0.64609 0.00001 0.02215 7 R7 -0.00178 0.00178 -0.00141 0.02222 8 R8 -0.00146 0.00146 0.00265 0.02269 9 R9 -0.03737 0.03737 0.00000 0.02301 10 R10 -0.00146 0.00146 0.00683 0.02473 11 R11 -0.00178 0.00178 0.00801 0.02915 12 R12 0.03721 -0.03721 0.00000 0.03295 13 R13 -0.00004 0.00004 0.00072 0.03353 14 R14 0.00135 -0.00135 0.00000 0.03404 15 R15 0.00172 -0.00172 -0.00001 0.06656 16 R16 -0.64706 0.64706 0.01036 0.06883 17 A1 -0.00978 0.00978 -0.00097 0.10006 18 A2 -0.00350 0.00350 0.00000 0.10183 19 A3 -0.00905 0.00905 -0.00336 0.10287 20 A4 0.00112 -0.00112 0.00000 0.10842 21 A5 -0.00371 0.00371 0.00000 0.11489 22 A6 0.00255 -0.00255 0.00068 0.12263 23 A7 -0.08399 0.08399 -0.01524 0.13295 24 A8 0.00992 -0.00992 0.00000 0.13582 25 A9 0.00476 -0.00476 0.00000 0.15932 26 A10 0.02253 -0.02253 0.00001 0.15944 27 A11 -0.00162 0.00162 0.00000 0.16954 28 A12 0.00913 -0.00913 0.02635 0.21912 29 A13 -0.08400 0.08400 -0.01072 0.34561 30 A14 -0.00162 0.00162 0.00012 0.34593 31 A15 0.02253 -0.02253 0.00000 0.34593 32 A16 0.00476 -0.00476 0.00000 0.34593 33 A17 0.00992 -0.00992 -0.00007 0.34613 34 A18 0.00913 -0.00913 0.00000 0.34613 35 A19 0.00112 -0.00112 0.00000 0.34613 36 A20 0.00255 -0.00255 -0.00825 0.34648 37 A21 -0.00371 0.00371 0.00000 0.34840 38 A22 -0.00350 0.00350 -0.00920 0.34888 39 A23 -0.00978 0.00978 0.00419 0.43081 40 A24 -0.00905 0.00905 0.00175 0.45472 41 A25 0.08186 -0.08186 0.00001 0.48314 42 A26 -0.02116 0.02116 0.00000 0.48314 43 A27 0.00130 -0.00130 0.000001000.00000 44 A28 0.08186 -0.08186 0.000001000.00000 45 A29 0.00130 -0.00130 0.000001000.00000 46 A30 -0.02116 0.02116 0.000001000.00000 47 D1 0.05650 -0.05650 0.000001000.00000 48 D2 0.05692 -0.05692 0.000001000.00000 49 D3 -0.01319 0.01319 0.000001000.00000 50 D4 -0.01277 0.01277 0.000001000.00000 51 D5 0.08141 -0.08141 0.000001000.00000 52 D6 0.05844 -0.05844 0.000001000.00000 53 D7 -0.01269 0.01269 0.000001000.00000 54 D8 0.08070 -0.08070 0.000001000.00000 55 D9 0.05773 -0.05773 0.000001000.00000 56 D10 -0.01340 0.01340 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03912 -0.03912 0.000001000.00000 59 D13 0.08952 -0.08952 0.000001000.00000 60 D14 -0.08953 0.08953 0.000001000.00000 61 D15 -0.05041 0.05041 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03913 0.03913 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05040 -0.05040 0.000001000.00000 66 D20 -0.08141 0.08141 0.000001000.00000 67 D21 -0.08070 0.08070 0.000001000.00000 68 D22 0.01270 -0.01270 0.000001000.00000 69 D23 0.01340 -0.01340 0.000001000.00000 70 D24 -0.05843 0.05843 0.000001000.00000 71 D25 -0.05773 0.05773 0.000001000.00000 72 D26 0.01318 -0.01318 0.000001000.00000 73 D27 -0.05651 0.05651 0.000001000.00000 74 D28 0.01276 -0.01276 0.000001000.00000 75 D29 -0.05693 0.05693 0.000001000.00000 76 D30 0.07998 -0.07998 0.000001000.00000 77 D31 0.08040 -0.08040 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.03947 -0.03947 0.000001000.00000 80 D34 0.08950 -0.08950 0.000001000.00000 81 D35 -0.08949 0.08949 0.000001000.00000 82 D36 -0.05003 0.05003 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.03946 0.03946 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.05003 -0.05003 0.000001000.00000 87 D41 -0.07998 0.07998 0.000001000.00000 88 D42 -0.08040 0.08040 0.000001000.00000 RFO step: Lambda0=1.963157582D-02 Lambda=-2.56473046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.042 Iteration 1 RMS(Cart)= 0.04058782 RMS(Int)= 0.00304234 Iteration 2 RMS(Cart)= 0.00443733 RMS(Int)= 0.00013284 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00013282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61327 0.00532 0.00000 -0.01206 -0.01190 2.60137 R2 2.05682 -0.00796 0.00000 -0.00132 -0.00132 2.05550 R3 2.05179 -0.01224 0.00000 -0.00095 -0.00095 2.05084 R4 2.62203 0.00172 0.00000 0.01155 0.01168 2.63370 R5 2.05045 -0.00893 0.00000 -0.00017 -0.00017 2.05028 R6 6.91542 -0.02423 0.00000 -0.22954 -0.22967 6.68574 R7 2.05722 -0.00810 0.00000 -0.00021 -0.00021 2.05702 R8 2.05212 -0.01233 0.00000 -0.00005 -0.00005 2.05207 R9 2.62202 0.00170 0.00000 0.01155 0.01167 2.63370 R10 2.05212 -0.01233 0.00000 -0.00005 -0.00005 2.05207 R11 2.05722 -0.00810 0.00000 -0.00021 -0.00021 2.05702 R12 2.61327 0.00534 0.00000 -0.01206 -0.01190 2.60138 R13 2.05045 -0.00893 0.00000 -0.00017 -0.00017 2.05028 R14 2.05179 -0.01224 0.00000 -0.00095 -0.00095 2.05084 R15 2.05682 -0.00796 0.00000 -0.00132 -0.00132 2.05550 R16 7.06585 -0.02649 0.00000 0.18301 0.18293 7.24878 A1 1.99470 0.01113 0.00000 0.00476 0.00474 1.99944 A2 2.23585 -0.01196 0.00000 -0.00111 -0.00138 2.23447 A3 1.98869 0.00345 0.00000 0.00396 0.00395 1.99264 A4 2.14536 0.02596 0.00000 0.00096 0.00111 2.14647 A5 2.06787 -0.01304 0.00000 0.00050 0.00043 2.06830 A6 2.06702 -0.01310 0.00000 -0.00164 -0.00171 2.06531 A7 0.96727 -0.00946 0.00000 0.02550 0.02577 0.99304 A8 1.99241 0.01130 0.00000 -0.00161 -0.00152 1.99089 A9 2.23486 -0.01195 0.00000 -0.00373 -0.00399 2.23087 A10 2.38741 0.00146 0.00000 -0.00726 -0.00756 2.37985 A11 1.72816 -0.00464 0.00000 -0.00049 -0.00036 1.72780 A12 1.98661 0.00344 0.00000 -0.00181 -0.00187 1.98474 A13 0.96722 -0.00947 0.00000 0.02550 0.02577 0.99299 A14 1.72816 -0.00464 0.00000 -0.00049 -0.00036 1.72780 A15 2.38743 0.00147 0.00000 -0.00726 -0.00756 2.37987 A16 2.23487 -0.01195 0.00000 -0.00373 -0.00399 2.23088 A17 1.99241 0.01131 0.00000 -0.00161 -0.00152 1.99089 A18 1.98661 0.00343 0.00000 -0.00181 -0.00187 1.98474 A19 2.14536 0.02596 0.00000 0.00096 0.00111 2.14646 A20 2.06702 -0.01310 0.00000 -0.00164 -0.00171 2.06531 A21 2.06787 -0.01304 0.00000 0.00050 0.00044 2.06830 A22 2.23584 -0.01195 0.00000 -0.00111 -0.00138 2.23446 A23 1.99470 0.01112 0.00000 0.00476 0.00474 1.99944 A24 1.98869 0.00345 0.00000 0.00396 0.00395 1.99264 A25 0.94794 -0.00930 0.00000 -0.02737 -0.02699 0.92095 A26 2.39253 0.00078 0.00000 0.00663 0.00637 2.39890 A27 1.72784 -0.00417 0.00000 -0.00150 -0.00148 1.72636 A28 0.94799 -0.00929 0.00000 -0.02736 -0.02698 0.92100 A29 1.72784 -0.00417 0.00000 -0.00150 -0.00148 1.72635 A30 2.39251 0.00077 0.00000 0.00663 0.00637 2.39888 D1 -2.82383 -0.01057 0.00000 -0.02346 -0.02329 -2.84712 D2 0.40150 -0.00736 0.00000 -0.02094 -0.02084 0.38066 D3 -0.08564 -0.00110 0.00000 0.00063 0.00059 -0.08506 D4 3.13969 0.00210 0.00000 0.00315 0.00303 -3.14047 D5 -1.17980 0.00689 0.00000 -0.02150 -0.02154 -1.20134 D6 2.81044 0.01093 0.00000 -0.01328 -0.01342 2.79702 D7 0.08863 0.00124 0.00000 0.00772 0.00767 0.09630 D8 1.87809 0.00368 0.00000 -0.02392 -0.02388 1.85421 D9 -0.41485 0.00773 0.00000 -0.01569 -0.01576 -0.43062 D10 -3.13667 -0.00197 0.00000 0.00530 0.00533 -3.13134 D11 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D12 -0.86515 -0.00804 0.00000 -0.01403 -0.01392 -0.87908 D13 1.57863 -0.00715 0.00000 -0.02975 -0.02968 1.54895 D14 -1.57868 0.00715 0.00000 0.02975 0.02969 -1.54900 D15 0.69781 -0.00089 0.00000 0.01572 0.01576 0.71358 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.86506 0.00804 0.00000 0.01404 0.01393 0.87899 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D19 -0.69784 0.00089 0.00000 -0.01572 -0.01576 -0.71360 D20 1.17973 -0.00689 0.00000 0.02150 0.02153 1.20126 D21 -1.87816 -0.00369 0.00000 0.02391 0.02388 -1.85428 D22 -0.08864 -0.00123 0.00000 -0.00772 -0.00767 -0.09631 D23 3.13665 0.00197 0.00000 -0.00530 -0.00532 3.13132 D24 -2.81048 -0.01094 0.00000 0.01327 0.01341 -2.79707 D25 0.41481 -0.00774 0.00000 0.01569 0.01576 0.43057 D26 0.08563 0.00110 0.00000 -0.00063 -0.00058 0.08505 D27 2.82379 0.01056 0.00000 0.02345 0.02329 2.84708 D28 -3.13970 -0.00210 0.00000 -0.00314 -0.00303 3.14045 D29 -0.40154 0.00736 0.00000 0.02094 0.02084 -0.38070 D30 1.16095 -0.00562 0.00000 -0.02992 -0.02986 1.13109 D31 -1.89690 -0.00242 0.00000 -0.02741 -0.02741 -1.92432 D32 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D33 0.85590 0.00829 0.00000 -0.01110 -0.01128 0.84462 D34 -1.59951 0.00757 0.00000 -0.02712 -0.02716 -1.62668 D35 1.59946 -0.00756 0.00000 0.02712 0.02716 1.62662 D36 -0.68617 0.00073 0.00000 0.01603 0.01588 -0.67028 D37 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D38 -0.85600 -0.00829 0.00000 0.01109 0.01128 -0.84472 D39 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D40 0.68614 -0.00073 0.00000 -0.01602 -0.01588 0.67026 D41 -1.16102 0.00562 0.00000 0.02992 0.02986 -1.13116 D42 1.89683 0.00241 0.00000 0.02740 0.02741 1.92424 Item Value Threshold Converged? Maximum Force 0.026488 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.115937 0.001800 NO RMS Displacement 0.043568 0.001200 NO Predicted change in Energy=-3.501377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891447 0.191104 0.254051 2 6 0 1.251264 -0.477843 -0.764605 3 6 0 0.445482 0.162714 -1.704174 4 6 0 -0.445555 -0.162756 1.704221 5 6 0 -1.251255 0.477844 0.764616 6 6 0 -1.891378 -0.191063 -0.254110 7 1 0 2.697051 -0.367379 0.725475 8 1 0 1.313162 -1.560687 -0.792122 9 1 0 -1.313137 1.560687 0.792164 10 1 0 -1.930069 -1.261189 -0.430515 11 1 0 -2.696966 0.367432 -0.725546 12 1 0 1.930148 1.261235 0.430423 13 1 0 0.288431 -0.408454 -2.617406 14 1 0 0.279159 1.229314 -1.822047 15 1 0 -0.279261 -1.229361 1.822090 16 1 0 -0.288520 0.408400 2.617463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376584 0.000000 3 C 2.434392 1.393696 0.000000 4 C 2.773046 3.012237 3.537942 0.000000 5 C 3.196792 3.084552 3.012167 1.393692 0.000000 6 C 3.835889 3.196724 2.772861 2.434392 1.376589 7 H 1.087723 2.079144 3.354662 3.297846 4.037952 8 H 2.120769 1.084960 2.134202 3.358425 3.627020 9 H 3.526285 3.627022 3.358389 2.134199 1.084960 10 H 4.145090 3.293345 3.048434 2.822664 2.216611 11 H 4.695129 4.037888 3.297667 3.354657 2.079148 12 H 1.085259 2.216612 2.822673 3.048651 3.293435 13 H 3.342812 2.089194 1.088526 4.390394 3.820240 14 H 2.826223 2.231044 1.085907 3.859746 3.098016 15 H 3.031244 3.098108 3.859749 1.085907 2.231048 16 H 3.222606 3.820306 4.390406 1.088526 2.089192 6 7 8 9 10 6 C 0.000000 7 H 4.695141 0.000000 8 H 3.526244 2.375338 0.000000 9 H 2.120773 4.450112 4.376115 0.000000 10 H 1.085259 4.852365 3.277042 3.136644 0.000000 11 H 1.087723 5.633900 4.450079 2.375349 1.824167 12 H 4.145095 1.824166 3.136643 3.277106 4.690961 13 H 3.222420 4.120435 2.389430 4.250612 3.229766 14 H 3.031027 3.858173 3.148653 3.078849 3.608276 15 H 2.826233 3.286945 3.078910 3.148654 2.792921 16 H 3.342819 3.618713 4.250641 2.389419 3.843485 11 12 13 14 15 11 H 0.000000 12 H 4.852353 0.000000 13 H 3.618526 3.843482 0.000000 14 H 3.286712 2.792921 1.820704 0.000000 15 H 3.858173 3.608503 4.550306 4.431326 0.000000 16 H 4.120437 3.230009 5.329538 4.550320 1.820705 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 1.606258 -1.020991 0.236953 2 6 0 1.474639 0.186080 -0.411615 3 6 0 1.104127 1.361051 0.239962 4 6 0 -1.104212 -1.361063 -0.240007 5 6 0 -1.474638 -0.186095 0.411616 6 6 0 -1.606173 1.021014 -0.236908 7 1 0 2.167073 -1.771990 -0.314978 8 1 0 1.588269 0.209348 -1.490358 9 1 0 -1.588266 -0.209397 1.490358 10 1 0 -1.522852 1.221180 -1.300288 11 1 0 -2.166970 1.772017 0.315036 12 1 0 1.522958 -1.221131 1.300340 13 1 0 1.363925 2.269388 -0.300702 14 1 0 0.956481 1.513734 1.304895 15 1 0 -0.956591 -1.513730 -1.304946 16 1 0 -1.364028 -2.269403 0.300643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4648856 2.7066276 1.9221713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 214.7886014143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.546599329 A.U. after 12 cycles Convg = 0.5635D-08 -V/T = 2.0039 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 -0.000382963 -0.019699919 0.019424023 2 6 -0.010502645 0.037172819 -0.009502644 3 6 -0.009566210 -0.025835378 -0.008228795 4 6 0.009541202 0.025844987 0.008225474 5 6 0.010517389 -0.037174515 0.009527155 6 6 0.000391746 0.019691611 -0.019445375 7 1 -0.011944219 0.005730168 0.009778646 8 1 0.006476548 0.009327474 -0.005261494 9 1 -0.006477112 -0.009327539 0.005260688 10 1 0.006826437 0.009902076 0.011579580 11 1 0.011944466 -0.005729915 -0.009778041 12 1 -0.006829911 -0.009902459 -0.011576821 13 1 -0.012453347 0.005362918 0.008396004 14 1 0.008941290 -0.009840944 0.010981450 15 1 -0.008937733 0.009841277 -0.010983831 16 1 0.012455062 -0.005362661 -0.008396019 ------------------------------------------------------------------- Cartesian Forces: Max 0.037174515 RMS 0.013591591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029067658 RMS 0.009098916 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00030 0.00498 0.01036 0.02054 0.02077 Eigenvalues --- 0.02148 0.02268 0.02299 0.02309 0.02517 Eigenvalues --- 0.02860 0.03196 0.03381 0.03496 0.06656 Eigenvalues --- 0.06893 0.09843 0.10199 0.10454 0.10841 Eigenvalues --- 0.11479 0.12242 0.13334 0.13618 0.15928 Eigenvalues --- 0.15942 0.16976 0.21803 0.34568 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34640 0.34840 0.34878 0.43006 0.45494 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D30 D41 D20 1 0.65211 0.63719 0.11891 -0.11883 0.11758 D5 D7 D22 D1 D27 1 -0.11748 -0.10289 0.10287 0.09556 -0.09551 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03678 -0.03678 -0.00998 0.02077 2 R2 0.00163 -0.00163 0.00000 0.00498 3 R3 0.00118 -0.00118 0.00000 0.01036 4 R4 -0.03738 0.03738 0.00000 0.02054 5 R5 -0.00017 0.00017 -0.01903 0.00030 6 R6 0.64409 -0.64409 0.00346 0.02148 7 R7 -0.00188 0.00188 0.00290 0.02268 8 R8 -0.00163 0.00163 0.00000 0.02299 9 R9 -0.03739 0.03739 0.00000 0.02309 10 R10 -0.00163 0.00163 0.00640 0.02517 11 R11 -0.00188 0.00188 0.00724 0.02860 12 R12 0.03678 -0.03678 0.00000 0.03196 13 R13 -0.00017 0.00017 -0.00206 0.03381 14 R14 0.00118 -0.00118 0.00000 0.03496 15 R15 0.00163 -0.00163 -0.00001 0.06656 16 R16 -0.64856 0.64856 0.01016 0.06893 17 A1 -0.00942 0.00942 -0.00189 0.09843 18 A2 -0.00183 0.00183 0.00000 0.10199 19 A3 -0.00903 0.00903 -0.00287 0.10454 20 A4 0.00417 -0.00417 0.00000 0.10841 21 A5 -0.00525 0.00525 0.00000 0.11479 22 A6 0.00093 -0.00093 0.00247 0.12242 23 A7 -0.08692 0.08692 -0.01501 0.13334 24 A8 0.01006 -0.01006 0.00000 0.13618 25 A9 0.00644 -0.00644 0.00000 0.15928 26 A10 0.02474 -0.02474 -0.00011 0.15942 27 A11 -0.00245 0.00245 0.00001 0.16976 28 A12 0.00936 -0.00936 0.02566 0.21803 29 A13 -0.08692 0.08692 -0.01055 0.34568 30 A14 -0.00245 0.00245 0.00038 0.34593 31 A15 0.02474 -0.02474 0.00000 0.34593 32 A16 0.00644 -0.00644 0.00000 0.34593 33 A17 0.01006 -0.01006 -0.00025 0.34613 34 A18 0.00936 -0.00936 0.00000 0.34613 35 A19 0.00417 -0.00417 0.00000 0.34613 36 A20 0.00093 -0.00093 -0.00834 0.34640 37 A21 -0.00525 0.00525 0.00000 0.34840 38 A22 -0.00183 0.00183 -0.00862 0.34878 39 A23 -0.00942 0.00942 0.00373 0.43006 40 A24 -0.00903 0.00903 0.00651 0.45494 41 A25 0.07886 -0.07886 0.00001 0.48314 42 A26 -0.01958 0.01958 0.00001 0.48314 43 A27 0.00119 -0.00119 0.000001000.00000 44 A28 0.07886 -0.07886 0.000001000.00000 45 A29 0.00119 -0.00119 0.000001000.00000 46 A30 -0.01958 0.01958 0.000001000.00000 47 D1 0.05379 -0.05379 0.000001000.00000 48 D2 0.05582 -0.05582 0.000001000.00000 49 D3 -0.01376 0.01376 0.000001000.00000 50 D4 -0.01173 0.01173 0.000001000.00000 51 D5 0.08373 -0.08373 0.000001000.00000 52 D6 0.06125 -0.06125 0.000001000.00000 53 D7 -0.01177 0.01177 0.000001000.00000 54 D8 0.08142 -0.08142 0.000001000.00000 55 D9 0.05894 -0.05894 0.000001000.00000 56 D10 -0.01408 0.01408 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03881 -0.03881 0.000001000.00000 59 D13 0.08959 -0.08959 0.000001000.00000 60 D14 -0.08960 0.08960 0.000001000.00000 61 D15 -0.05078 0.05078 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03882 0.03882 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05078 -0.05078 0.000001000.00000 66 D20 -0.08373 0.08373 0.000001000.00000 67 D21 -0.08142 0.08142 0.000001000.00000 68 D22 0.01178 -0.01178 0.000001000.00000 69 D23 0.01409 -0.01409 0.000001000.00000 70 D24 -0.06124 0.06124 0.000001000.00000 71 D25 -0.05893 0.05893 0.000001000.00000 72 D26 0.01375 -0.01375 0.000001000.00000 73 D27 -0.05380 0.05380 0.000001000.00000 74 D28 0.01173 -0.01173 0.000001000.00000 75 D29 -0.05582 0.05582 0.000001000.00000 76 D30 0.07820 -0.07820 0.000001000.00000 77 D31 0.08023 -0.08023 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.04017 -0.04017 0.000001000.00000 80 D34 0.08954 -0.08954 0.000001000.00000 81 D35 -0.08953 0.08953 0.000001000.00000 82 D36 -0.04937 0.04937 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04016 0.04016 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04937 -0.04937 0.000001000.00000 87 D41 -0.07820 0.07820 0.000001000.00000 88 D42 -0.08022 0.08022 0.000001000.00000 RFO step: Lambda0=2.479195941D-02 Lambda=-2.36788275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.123 Iteration 1 RMS(Cart)= 0.03744053 RMS(Int)= 0.00615276 Iteration 2 RMS(Cart)= 0.00925913 RMS(Int)= 0.00013226 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00013188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60137 0.01025 0.00000 -0.01095 -0.01083 2.59054 R2 2.05550 -0.00755 0.00000 -0.00246 -0.00246 2.05304 R3 2.05084 -0.01189 0.00000 -0.00194 -0.00194 2.04890 R4 2.63370 -0.00322 0.00000 0.00988 0.00991 2.64361 R5 2.05028 -0.00881 0.00000 -0.00068 -0.00068 2.04960 R6 6.68574 -0.02030 0.00000 -0.26009 -0.26024 6.42550 R7 2.05702 -0.00806 0.00000 -0.00146 -0.00146 2.05555 R8 2.05207 -0.01223 0.00000 -0.00110 -0.00110 2.05097 R9 2.63370 -0.00324 0.00000 0.00987 0.00990 2.64360 R10 2.05207 -0.01223 0.00000 -0.00110 -0.00110 2.05097 R11 2.05702 -0.00806 0.00000 -0.00146 -0.00146 2.05555 R12 2.60138 0.01026 0.00000 -0.01094 -0.01082 2.59055 R13 2.05028 -0.00881 0.00000 -0.00068 -0.00068 2.04960 R14 2.05084 -0.01189 0.00000 -0.00194 -0.00194 2.04890 R15 2.05550 -0.00755 0.00000 -0.00246 -0.00246 2.05304 R16 7.24878 -0.02907 0.00000 0.13629 0.13631 7.38509 A1 1.99944 0.01068 0.00000 0.00782 0.00773 2.00718 A2 2.23447 -0.01173 0.00000 -0.00561 -0.00587 2.22860 A3 1.99264 0.00337 0.00000 0.00546 0.00549 1.99812 A4 2.14647 0.02514 0.00000 0.00275 0.00284 2.14931 A5 2.06830 -0.01254 0.00000 -0.00020 -0.00026 2.06805 A6 2.06531 -0.01278 0.00000 -0.00303 -0.00308 2.06223 A7 0.99304 -0.00955 0.00000 0.02300 0.02309 1.01613 A8 1.99089 0.01136 0.00000 0.00157 0.00177 1.99266 A9 2.23087 -0.01172 0.00000 -0.00817 -0.00840 2.22246 A10 2.37985 0.00255 0.00000 -0.00758 -0.00785 2.37200 A11 1.72780 -0.00528 0.00000 -0.00201 -0.00179 1.72600 A12 1.98474 0.00332 0.00000 -0.00003 -0.00015 1.98459 A13 0.99299 -0.00956 0.00000 0.02299 0.02308 1.01607 A14 1.72780 -0.00528 0.00000 -0.00201 -0.00180 1.72600 A15 2.37987 0.00255 0.00000 -0.00757 -0.00784 2.37203 A16 2.23088 -0.01173 0.00000 -0.00817 -0.00840 2.22248 A17 1.99089 0.01137 0.00000 0.00158 0.00177 1.99266 A18 1.98474 0.00332 0.00000 -0.00003 -0.00015 1.98459 A19 2.14646 0.02514 0.00000 0.00275 0.00284 2.14930 A20 2.06531 -0.01278 0.00000 -0.00303 -0.00308 2.06223 A21 2.06830 -0.01254 0.00000 -0.00020 -0.00026 2.06805 A22 2.23446 -0.01173 0.00000 -0.00561 -0.00587 2.22859 A23 1.99944 0.01067 0.00000 0.00782 0.00773 2.00717 A24 1.99264 0.00337 0.00000 0.00546 0.00549 1.99812 A25 0.92095 -0.00890 0.00000 -0.02736 -0.02698 0.89397 A26 2.39890 -0.00005 0.00000 0.00550 0.00531 2.40421 A27 1.72636 -0.00351 0.00000 -0.00360 -0.00366 1.72270 A28 0.92100 -0.00889 0.00000 -0.02735 -0.02696 0.89404 A29 1.72635 -0.00351 0.00000 -0.00360 -0.00366 1.72269 A30 2.39888 -0.00005 0.00000 0.00549 0.00531 2.40419 D1 -2.84712 -0.00983 0.00000 -0.03189 -0.03175 -2.87887 D2 0.38066 -0.00668 0.00000 -0.02508 -0.02497 0.35569 D3 -0.08506 -0.00095 0.00000 -0.00555 -0.00567 -0.09073 D4 -3.14047 0.00221 0.00000 0.00126 0.00110 -3.13937 D5 -1.20134 0.00858 0.00000 -0.01296 -0.01293 -1.21426 D6 2.79702 0.01119 0.00000 -0.00376 -0.00385 2.79317 D7 0.09630 0.00144 0.00000 0.01398 0.01386 0.11016 D8 1.85421 0.00544 0.00000 -0.01963 -0.01955 1.83466 D9 -0.43062 0.00805 0.00000 -0.01044 -0.01047 -0.44108 D10 -3.13134 -0.00171 0.00000 0.00731 0.00724 -3.12410 D11 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D12 -0.87908 -0.00756 0.00000 -0.01638 -0.01633 -0.89540 D13 1.54895 -0.00646 0.00000 -0.03104 -0.03094 1.51801 D14 -1.54900 0.00646 0.00000 0.03104 0.03094 -1.51806 D15 0.71358 -0.00110 0.00000 0.01466 0.01461 0.72819 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D17 0.87899 0.00756 0.00000 0.01639 0.01633 0.89532 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D19 -0.71360 0.00110 0.00000 -0.01465 -0.01460 -0.72820 D20 1.20126 -0.00859 0.00000 0.01295 0.01292 1.21418 D21 -1.85428 -0.00544 0.00000 0.01962 0.01954 -1.83474 D22 -0.09631 -0.00144 0.00000 -0.01398 -0.01386 -0.11017 D23 3.13132 0.00171 0.00000 -0.00730 -0.00724 3.12409 D24 -2.79707 -0.01120 0.00000 0.00375 0.00383 -2.79324 D25 0.43057 -0.00805 0.00000 0.01042 0.01046 0.44102 D26 0.08505 0.00095 0.00000 0.00556 0.00568 0.09073 D27 2.84708 0.00983 0.00000 0.03189 0.03174 2.87882 D28 3.14045 -0.00220 0.00000 -0.00125 -0.00109 3.13936 D29 -0.38070 0.00667 0.00000 0.02507 0.02496 -0.35574 D30 1.13109 -0.00387 0.00000 -0.03595 -0.03588 1.09521 D31 -1.92432 -0.00071 0.00000 -0.02913 -0.02911 -1.95343 D32 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D33 0.84462 0.00850 0.00000 -0.00837 -0.00861 0.83601 D34 -1.62668 0.00801 0.00000 -0.02229 -0.02233 -1.64901 D35 1.62662 -0.00801 0.00000 0.02229 0.02233 1.64895 D36 -0.67028 0.00048 0.00000 0.01393 0.01373 -0.65655 D37 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D38 -0.84472 -0.00850 0.00000 0.00836 0.00860 -0.83612 D39 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D40 0.67026 -0.00048 0.00000 -0.01392 -0.01372 0.65654 D41 -1.13116 0.00387 0.00000 0.03594 0.03587 -1.09529 D42 1.92424 0.00071 0.00000 0.02912 0.02910 1.95334 Item Value Threshold Converged? Maximum Force 0.029068 0.000450 NO RMS Force 0.009099 0.000300 NO Maximum Displacement 0.132123 0.001800 NO RMS Displacement 0.044869 0.001200 NO Predicted change in Energy=-1.680411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925754 0.190251 0.271268 2 6 0 1.260764 -0.476914 -0.724683 3 6 0 0.416533 0.159977 -1.640475 4 6 0 -0.416618 -0.160018 1.640535 5 6 0 -1.260757 0.476915 0.724696 6 6 0 -1.925671 -0.190212 -0.271341 7 1 0 2.730937 -0.368551 0.740021 8 1 0 1.324600 -1.559226 -0.754404 9 1 0 -1.324580 1.559228 0.754448 10 1 0 -1.962324 -1.260217 -0.442518 11 1 0 -2.730837 0.368601 -0.740110 12 1 0 1.962417 1.260260 0.442414 13 1 0 0.237705 -0.407831 -2.550869 14 1 0 0.251761 1.226894 -1.752131 15 1 0 -0.251871 -1.226939 1.752186 16 1 0 -0.237810 0.407779 2.550940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370853 0.000000 3 C 2.435862 1.398940 0.000000 4 C 2.735742 2.916897 3.400230 0.000000 5 C 3.231350 3.060810 2.916811 1.398934 0.000000 6 C 3.908023 3.231267 2.735521 2.435862 1.370861 7 H 1.086421 2.078102 3.361930 3.280475 4.080278 8 H 2.115198 1.084601 2.136672 3.274959 3.608003 9 H 3.559808 3.608006 3.274910 2.136668 1.084601 10 H 4.210759 3.328885 3.018445 2.817580 2.207309 11 H 4.768493 4.080198 3.280261 3.361922 2.078106 12 H 1.084230 2.207307 2.817589 3.018690 3.328988 13 H 3.342405 2.094369 1.087751 4.249402 3.709110 14 H 2.823300 2.230852 1.085324 3.725646 2.997475 15 H 2.990584 2.997579 3.725647 1.085324 2.230853 16 H 3.150433 3.709193 4.249415 1.087751 2.094366 6 7 8 9 10 6 C 0.000000 7 H 4.768507 0.000000 8 H 3.559749 2.372509 0.000000 9 H 2.115205 4.490408 4.361141 0.000000 10 H 1.084230 4.921399 3.315200 3.128692 0.000000 11 H 1.086421 5.706589 4.490356 2.372521 1.825437 12 H 4.210765 1.825437 3.128688 3.315282 4.747578 13 H 3.150206 4.128887 2.394648 4.151527 3.164148 14 H 2.990341 3.860386 3.147842 2.979637 3.578125 15 H 2.823308 3.264728 2.979710 3.147842 2.782711 16 H 3.342415 3.563085 4.151571 2.394637 3.836268 11 12 13 14 15 11 H 0.000000 12 H 4.921387 0.000000 13 H 3.562855 3.836261 0.000000 14 H 3.264467 2.782712 1.819480 0.000000 15 H 3.860383 3.578370 4.407596 4.307572 0.000000 16 H 4.128890 3.164428 5.188429 4.407613 1.819481 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 -1.736298 0.864776 0.236095 2 6 0 -1.442351 -0.309379 -0.407485 3 6 0 -0.898771 -1.422567 0.242411 4 6 0 0.898870 1.422596 -0.242456 5 6 0 1.442350 0.309394 0.407486 6 6 0 1.736199 -0.864817 -0.236050 7 1 0 -2.378499 1.543755 -0.317867 8 1 0 -1.557453 -0.351546 -1.485136 9 1 0 1.557450 0.351594 1.485137 10 1 0 1.673058 -1.072285 -1.298371 11 1 0 2.378379 -1.543806 0.317925 12 1 0 -1.673175 1.072217 1.298422 13 1 0 -1.035704 -2.360588 -0.291039 14 1 0 -0.732418 -1.546633 1.307710 15 1 0 0.732539 1.546649 -1.307761 16 1 0 1.035825 2.360621 0.290981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5718143 2.7267905 1.9506111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 215.8022112844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.548140804 A.U. after 12 cycles Convg = 0.5500D-08 -V/T = 2.0038 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 -0.002772451 -0.016798302 0.021122702 2 6 -0.015446405 0.034670826 -0.017128934 3 6 -0.006203354 -0.026793027 -0.009322509 4 6 0.006172221 0.026803936 0.009317742 5 6 0.015463222 -0.034674198 0.017159331 6 6 0.002784232 0.016789980 -0.021147672 7 1 -0.011001555 0.005600629 0.009746865 8 1 0.006051216 0.008912164 -0.005388903 9 1 -0.006051936 -0.008912278 0.005387946 10 1 0.006321416 0.009304147 0.010824859 11 1 0.011002042 -0.005600387 -0.009746684 12 1 -0.006325255 -0.009304540 -0.010821507 13 1 -0.011117912 0.005091022 0.008152594 14 1 0.008841059 -0.009446988 0.010268984 15 1 -0.008837138 0.009447332 -0.010271684 16 1 0.011120598 -0.005090314 -0.008153133 ------------------------------------------------------------------- Cartesian Forces: Max 0.034674198 RMS 0.013601154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031138507 RMS 0.008914572 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00321 0.00501 0.01029 0.01979 0.02085 Eigenvalues --- 0.02158 0.02267 0.02301 0.02403 0.02612 Eigenvalues --- 0.02804 0.03086 0.03423 0.03584 0.06652 Eigenvalues --- 0.06911 0.09674 0.10224 0.10628 0.10852 Eigenvalues --- 0.11474 0.12211 0.13408 0.13695 0.15919 Eigenvalues --- 0.15935 0.17029 0.21725 0.34570 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34640 0.34840 0.34878 0.42843 0.45540 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D30 D41 D20 1 0.65055 0.62460 0.12445 -0.12433 0.12259 D5 D7 D22 D26 D3 1 -0.12245 -0.11101 0.11100 -0.10059 0.10051 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03612 -0.03612 -0.01793 0.02158 2 R2 0.00147 -0.00147 0.00000 0.00501 3 R3 0.00098 -0.00098 0.00000 0.01029 4 R4 -0.03719 0.03719 0.00000 0.01979 5 R5 -0.00031 0.00031 0.00396 0.02085 6 R6 0.64014 -0.64014 -0.01749 0.00321 7 R7 -0.00203 0.00203 0.00299 0.02267 8 R8 -0.00183 0.00183 0.00000 0.02301 9 R9 -0.03720 0.03720 0.00000 0.02403 10 R10 -0.00183 0.00183 0.00591 0.02612 11 R11 -0.00203 0.00203 0.00663 0.02804 12 R12 0.03612 -0.03612 0.00000 0.03086 13 R13 -0.00031 0.00031 -0.00272 0.03423 14 R14 0.00098 -0.00098 0.00000 0.03584 15 R15 0.00147 -0.00147 -0.00001 0.06652 16 R16 -0.65166 0.65166 0.00936 0.06911 17 A1 -0.00863 0.00863 -0.00186 0.09674 18 A2 -0.00043 0.00043 0.00000 0.10224 19 A3 -0.00911 0.00911 -0.00257 0.10628 20 A4 0.00702 -0.00702 0.00000 0.10852 21 A5 -0.00659 0.00659 0.00000 0.11474 22 A6 -0.00072 0.00072 -0.00384 0.12211 23 A7 -0.08974 0.08974 -0.01424 0.13408 24 A8 0.01013 -0.01013 0.00000 0.13695 25 A9 0.00783 -0.00783 0.00000 0.15919 26 A10 0.02720 -0.02720 -0.00023 0.15935 27 A11 -0.00383 0.00383 0.00001 0.17029 28 A12 0.00983 -0.00983 0.02414 0.21725 29 A13 -0.08974 0.08974 -0.00986 0.34570 30 A14 -0.00383 0.00383 0.00044 0.34593 31 A15 0.02720 -0.02720 0.00000 0.34593 32 A16 0.00783 -0.00783 0.00000 0.34593 33 A17 0.01013 -0.01013 -0.00044 0.34613 34 A18 0.00983 -0.00983 0.00000 0.34613 35 A19 0.00702 -0.00702 -0.00001 0.34613 36 A20 -0.00072 0.00072 -0.00793 0.34640 37 A21 -0.00659 0.00659 0.00000 0.34840 38 A22 -0.00043 0.00043 -0.00817 0.34878 39 A23 -0.00863 0.00863 0.00294 0.42843 40 A24 -0.00911 0.00911 0.01083 0.45540 41 A25 0.07561 -0.07561 0.00001 0.48314 42 A26 -0.01842 0.01842 0.00001 0.48314 43 A27 0.00144 -0.00144 0.000001000.00000 44 A28 0.07561 -0.07561 0.000001000.00000 45 A29 0.00144 -0.00144 0.000001000.00000 46 A30 -0.01842 0.01842 0.000001000.00000 47 D1 0.05070 -0.05070 0.000001000.00000 48 D2 0.05451 -0.05451 0.000001000.00000 49 D3 -0.01434 0.01434 0.000001000.00000 50 D4 -0.01053 0.01053 0.000001000.00000 51 D5 0.08654 -0.08654 0.000001000.00000 52 D6 0.06445 -0.06445 0.000001000.00000 53 D7 -0.01031 0.01031 0.000001000.00000 54 D8 0.08245 -0.08245 0.000001000.00000 55 D9 0.06035 -0.06035 0.000001000.00000 56 D10 -0.01440 0.01440 0.000001000.00000 57 D11 -0.00001 0.00001 0.000001000.00000 58 D12 0.03861 -0.03861 0.000001000.00000 59 D13 0.08956 -0.08956 0.000001000.00000 60 D14 -0.08957 0.08957 0.000001000.00000 61 D15 -0.05095 0.05095 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03862 0.03862 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.05095 -0.05095 0.000001000.00000 66 D20 -0.08654 0.08654 0.000001000.00000 67 D21 -0.08245 0.08245 0.000001000.00000 68 D22 0.01032 -0.01032 0.000001000.00000 69 D23 0.01441 -0.01441 0.000001000.00000 70 D24 -0.06444 0.06444 0.000001000.00000 71 D25 -0.06035 0.06035 0.000001000.00000 72 D26 0.01433 -0.01433 0.000001000.00000 73 D27 -0.05071 0.05071 0.000001000.00000 74 D28 0.01053 -0.01053 0.000001000.00000 75 D29 -0.05452 0.05452 0.000001000.00000 76 D30 0.07629 -0.07629 0.000001000.00000 77 D31 0.08010 -0.08010 0.000001000.00000 78 D32 0.00001 -0.00001 0.000001000.00000 79 D33 0.04124 -0.04124 0.000001000.00000 80 D34 0.08972 -0.08972 0.000001000.00000 81 D35 -0.08971 0.08971 0.000001000.00000 82 D36 -0.04848 0.04848 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.04123 0.04123 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.04848 -0.04848 0.000001000.00000 87 D41 -0.07629 0.07629 0.000001000.00000 88 D42 -0.08010 0.08010 0.000001000.00000 RFO step: Lambda0=3.172080360D-02 Lambda=-2.08670253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.167 Iteration 1 RMS(Cart)= 0.03633901 RMS(Int)= 0.00707283 Iteration 2 RMS(Cart)= 0.01068529 RMS(Int)= 0.00013368 Iteration 3 RMS(Cart)= 0.00001916 RMS(Int)= 0.00013297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59054 0.01468 0.00000 -0.00936 -0.00926 2.58128 R2 2.05304 -0.00683 0.00000 -0.00285 -0.00285 2.05019 R3 2.04890 -0.01110 0.00000 -0.00232 -0.00232 2.04658 R4 2.64361 -0.00788 0.00000 0.00818 0.00816 2.65177 R5 2.04960 -0.00839 0.00000 -0.00091 -0.00091 2.04869 R6 6.42550 -0.01480 0.00000 -0.26916 -0.26928 6.15622 R7 2.05555 -0.00765 0.00000 -0.00197 -0.00197 2.05358 R8 2.05097 -0.01169 0.00000 -0.00157 -0.00157 2.04940 R9 2.64360 -0.00791 0.00000 0.00817 0.00815 2.65175 R10 2.05097 -0.01169 0.00000 -0.00157 -0.00157 2.04940 R11 2.05555 -0.00765 0.00000 -0.00197 -0.00197 2.05358 R12 2.59055 0.01469 0.00000 -0.00935 -0.00925 2.58130 R13 2.04960 -0.00839 0.00000 -0.00091 -0.00091 2.04869 R14 2.04890 -0.01110 0.00000 -0.00232 -0.00232 2.04658 R15 2.05304 -0.00683 0.00000 -0.00285 -0.00285 2.05019 R16 7.38509 -0.03114 0.00000 0.11767 0.11772 7.50281 A1 2.00718 0.00985 0.00000 0.00858 0.00847 2.01565 A2 2.22860 -0.01111 0.00000 -0.00779 -0.00803 2.22057 A3 1.99812 0.00319 0.00000 0.00625 0.00628 2.00440 A4 2.14931 0.02312 0.00000 0.00288 0.00295 2.15226 A5 2.06805 -0.01157 0.00000 -0.00036 -0.00041 2.06764 A6 2.06223 -0.01174 0.00000 -0.00318 -0.00323 2.05899 A7 1.01613 -0.00937 0.00000 0.02249 0.02253 1.03866 A8 1.99266 0.01106 0.00000 0.00333 0.00355 1.99620 A9 2.22246 -0.01113 0.00000 -0.01058 -0.01080 2.21167 A10 2.37200 0.00381 0.00000 -0.00728 -0.00756 2.36445 A11 1.72600 -0.00586 0.00000 -0.00275 -0.00249 1.72351 A12 1.98459 0.00304 0.00000 0.00038 0.00025 1.98484 A13 1.01607 -0.00939 0.00000 0.02248 0.02251 1.03858 A14 1.72600 -0.00586 0.00000 -0.00276 -0.00250 1.72351 A15 2.37203 0.00381 0.00000 -0.00728 -0.00755 2.36447 A16 2.22248 -0.01114 0.00000 -0.01058 -0.01079 2.21168 A17 1.99266 0.01107 0.00000 0.00333 0.00355 1.99621 A18 1.98459 0.00304 0.00000 0.00039 0.00025 1.98484 A19 2.14930 0.02312 0.00000 0.00288 0.00295 2.15225 A20 2.06223 -0.01174 0.00000 -0.00318 -0.00323 2.05900 A21 2.06805 -0.01157 0.00000 -0.00036 -0.00041 2.06764 A22 2.22859 -0.01110 0.00000 -0.00779 -0.00803 2.22056 A23 2.00717 0.00984 0.00000 0.00857 0.00847 2.01564 A24 1.99812 0.00320 0.00000 0.00625 0.00628 2.00441 A25 0.89397 -0.00813 0.00000 -0.02604 -0.02568 0.86829 A26 2.40421 -0.00070 0.00000 0.00490 0.00477 2.40898 A27 1.72270 -0.00289 0.00000 -0.00484 -0.00494 1.71776 A28 0.89404 -0.00811 0.00000 -0.02601 -0.02566 0.86838 A29 1.72269 -0.00290 0.00000 -0.00484 -0.00494 1.71776 A30 2.40419 -0.00070 0.00000 0.00490 0.00477 2.40896 D1 -2.87887 -0.00887 0.00000 -0.03525 -0.03512 -2.91399 D2 0.35569 -0.00577 0.00000 -0.02659 -0.02649 0.32920 D3 -0.09073 -0.00095 0.00000 -0.00914 -0.00929 -0.10002 D4 -3.13937 0.00215 0.00000 -0.00048 -0.00065 -3.14002 D5 -1.21426 0.01018 0.00000 -0.00851 -0.00845 -1.22272 D6 2.79317 0.01105 0.00000 0.00011 0.00004 2.79321 D7 0.11016 0.00176 0.00000 0.01733 0.01719 0.12735 D8 1.83466 0.00709 0.00000 -0.01700 -0.01691 1.81775 D9 -0.44108 0.00796 0.00000 -0.00838 -0.00842 -0.44950 D10 -3.12410 -0.00133 0.00000 0.00884 0.00873 -3.11537 D11 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D12 -0.89540 -0.00681 0.00000 -0.01764 -0.01761 -0.91301 D13 1.51801 -0.00554 0.00000 -0.03177 -0.03166 1.48635 D14 -1.51806 0.00554 0.00000 0.03177 0.03166 -1.48640 D15 0.72819 -0.00127 0.00000 0.01413 0.01405 0.74224 D16 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D17 0.89532 0.00681 0.00000 0.01764 0.01761 0.91294 D18 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D19 -0.72820 0.00127 0.00000 -0.01412 -0.01404 -0.74224 D20 1.21418 -0.01019 0.00000 0.00849 0.00844 1.22262 D21 -1.83474 -0.00710 0.00000 0.01698 0.01690 -1.81785 D22 -0.11017 -0.00176 0.00000 -0.01733 -0.01719 -0.12736 D23 3.12409 0.00133 0.00000 -0.00883 -0.00873 3.11536 D24 -2.79324 -0.01105 0.00000 -0.00013 -0.00006 -2.79330 D25 0.44102 -0.00797 0.00000 0.00836 0.00840 0.44942 D26 0.09073 0.00095 0.00000 0.00915 0.00930 0.10003 D27 2.87882 0.00886 0.00000 0.03524 0.03512 2.91393 D28 3.13936 -0.00214 0.00000 0.00049 0.00066 3.14003 D29 -0.35574 0.00577 0.00000 0.02658 0.02648 -0.32926 D30 1.09521 -0.00227 0.00000 -0.03849 -0.03846 1.05675 D31 -1.95343 0.00083 0.00000 -0.02984 -0.02982 -1.98325 D32 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14150 D33 0.83601 0.00841 0.00000 -0.00732 -0.00758 0.82843 D34 -1.64901 0.00822 0.00000 -0.01987 -0.01992 -1.66893 D35 1.64895 -0.00822 0.00000 0.01987 0.01992 1.66887 D36 -0.65655 0.00020 0.00000 0.01256 0.01235 -0.64420 D37 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D38 -0.83612 -0.00842 0.00000 0.00731 0.00757 -0.82855 D39 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D40 0.65654 -0.00020 0.00000 -0.01255 -0.01234 0.64420 D41 -1.09529 0.00227 0.00000 0.03848 0.03844 -1.05685 D42 1.95334 -0.00083 0.00000 0.02982 0.02980 1.98314 Item Value Threshold Converged? Maximum Force 0.031139 0.000450 NO RMS Force 0.008915 0.000300 NO Maximum Displacement 0.138069 0.001800 NO RMS Displacement 0.045316 0.001200 NO Predicted change in Energy=-4.171183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954847 0.189088 0.289587 2 6 0 1.267361 -0.476267 -0.685345 3 6 0 0.385347 0.156160 -1.574849 4 6 0 -0.385454 -0.156199 1.574930 5 6 0 -1.267355 0.476269 0.685362 6 6 0 -1.954741 -0.189051 -0.289681 7 1 0 2.758529 -0.369226 0.758002 8 1 0 1.333860 -1.557848 -0.718099 9 1 0 -1.333846 1.557849 0.718147 10 1 0 -1.987943 -1.258984 -0.454116 11 1 0 -2.758403 0.369273 -0.758120 12 1 0 1.988058 1.259025 0.453993 13 1 0 0.182392 -0.407235 -2.481673 14 1 0 0.224188 1.223537 -1.679068 15 1 0 -0.224313 -1.223580 1.679141 16 1 0 -0.182523 0.407185 2.481767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365953 0.000000 3 C 2.437321 1.403256 0.000000 4 C 2.692273 2.818348 3.257731 0.000000 5 C 3.259094 3.034954 2.818235 1.403245 0.000000 6 C 3.970317 3.258985 2.691996 2.437318 1.365965 7 H 1.084911 2.078050 3.369008 3.255362 4.114351 8 H 2.110175 1.084118 2.138111 3.190398 3.587987 9 H 3.587851 3.587993 3.190327 2.138104 1.084118 10 H 4.265629 3.356056 2.981808 2.810896 2.197444 11 H 4.831653 4.114244 3.255092 3.368995 2.078055 12 H 1.083004 2.197438 2.810906 2.982099 3.356181 13 H 3.343214 2.099695 1.086709 4.103840 3.593391 14 H 2.817955 2.228235 1.084495 3.586620 2.893724 15 H 2.945374 2.893849 3.586617 1.084495 2.228233 16 H 3.069457 3.593500 4.103854 1.086708 2.099692 6 7 8 9 10 6 C 0.000000 7 H 4.831669 0.000000 8 H 3.587763 2.370945 0.000000 9 H 2.110187 4.523576 4.345920 0.000000 10 H 1.083004 4.978945 3.345651 3.120351 0.000000 11 H 1.084911 5.768929 4.523495 2.370957 1.826814 12 H 4.265635 1.826813 3.120344 3.345762 4.793080 13 H 3.069165 4.139255 2.399997 4.049615 3.089792 14 H 2.945087 3.859934 3.144986 2.878520 3.543578 15 H 2.817960 3.236628 2.878610 3.144984 2.768110 16 H 3.343229 3.496278 4.049680 2.399985 3.828194 11 12 13 14 15 11 H 0.000000 12 H 4.978932 0.000000 13 H 3.495979 3.828184 0.000000 14 H 3.236319 2.768113 1.818059 0.000000 15 H 3.859927 3.543854 4.259602 4.179367 0.000000 16 H 4.139259 3.090132 5.043033 4.259623 1.818062 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 1.836599 0.716038 -0.235012 2 6 0 1.403985 -0.412094 0.402161 3 6 0 0.709888 -1.445196 -0.245956 4 6 0 -0.710009 1.445250 0.246002 5 6 0 -1.403985 0.412111 -0.402163 6 6 0 -1.836479 -0.716106 0.234967 7 1 0 2.542259 1.324565 0.320661 8 1 0 1.520320 -0.474634 1.478204 9 1 0 -1.520318 0.474683 -1.478203 10 1 0 -1.789418 -0.928278 1.295941 11 1 0 -2.542113 -1.324651 -0.320719 12 1 0 1.789555 0.928185 -1.295991 13 1 0 0.731027 -2.397132 0.277786 14 1 0 0.531400 -1.537429 -1.311679 15 1 0 -0.531537 1.537471 1.311729 16 1 0 -0.731174 2.397192 -0.277728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7360115 2.7381075 1.9839947 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 217.0643707796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.548337138 A.U. after 12 cycles Convg = 0.7635D-08 -V/T = 2.0036 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 -0.005334112 -0.013887480 0.022086280 2 6 -0.020062331 0.031512612 -0.024086022 3 6 -0.002455635 -0.027270502 -0.012092671 4 6 0.002414393 0.027283521 0.012085395 5 6 0.020082909 -0.031518136 0.024126696 6 6 0.005350489 0.013878597 -0.022117624 7 1 -0.009904283 0.005400997 0.009556520 8 1 0.005602027 0.008386452 -0.005371461 9 1 -0.005603014 -0.008386607 0.005370295 10 1 0.005683115 0.008569572 0.009913390 11 1 0.009905158 -0.005400773 -0.009557018 12 1 -0.005687610 -0.008570017 -0.009909079 13 1 -0.009415608 0.004822511 0.007571669 14 1 0.008537728 -0.008909734 0.009368367 15 1 -0.008533158 0.008910083 -0.009371587 16 1 0.009419932 -0.004821096 -0.007573149 ------------------------------------------------------------------- Cartesian Forces: Max 0.031518136 RMS 0.013762304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032777907 RMS 0.008726499 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00211 0.00505 0.01021 0.01912 0.02006 Eigenvalues --- 0.02217 0.02302 0.02434 0.02500 0.02740 Eigenvalues --- 0.02839 0.02978 0.03491 0.03671 0.06643 Eigenvalues --- 0.06963 0.09593 0.10248 0.10790 0.10867 Eigenvalues --- 0.11466 0.12168 0.13507 0.13794 0.15906 Eigenvalues --- 0.15925 0.17099 0.21682 0.34571 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34640 0.34840 0.34878 0.42637 0.45867 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D20 D5 D24 1 0.86070 0.26527 0.14541 -0.14534 0.11927 D6 D13 D14 D26 D3 1 -0.11921 -0.09695 0.09695 -0.09641 0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03531 0.00913 -0.03868 0.00211 2 R2 0.00125 0.00573 0.00000 0.00505 3 R3 0.00071 -0.00311 0.00000 0.01021 4 R4 -0.03691 0.01389 -0.00002 0.01912 5 R5 -0.00048 -0.00562 0.00858 0.02006 6 R6 0.63355 0.26527 0.00349 0.02217 7 R7 -0.00226 0.00578 0.00000 0.02302 8 R8 -0.00210 -0.00311 0.01059 0.02434 9 R9 -0.03691 0.01391 -0.00001 0.02500 10 R10 -0.00210 -0.00311 0.01331 0.02740 11 R11 -0.00226 0.00578 -0.00227 0.02839 12 R12 0.03531 0.00911 0.00000 0.02978 13 R13 -0.00048 -0.00562 -0.00746 0.03491 14 R14 0.00071 -0.00311 0.00001 0.03671 15 R15 0.00125 0.00573 -0.00003 0.06643 16 R16 -0.65651 0.86070 -0.01491 0.06963 17 A1 -0.00759 0.00853 -0.00124 0.09593 18 A2 0.00059 0.01079 0.00000 0.10248 19 A3 -0.00916 -0.00907 -0.00508 0.10790 20 A4 0.00961 0.02196 0.00001 0.10867 21 A5 -0.00779 -0.00801 0.00000 0.11466 22 A6 -0.00230 -0.00780 -0.00974 0.12168 23 A7 -0.09280 0.06689 -0.02706 0.13507 24 A8 0.01042 0.01326 -0.00002 0.13794 25 A9 0.00896 0.00033 0.00000 0.15906 26 A10 0.03001 -0.02366 -0.00054 0.15925 27 A11 -0.00564 -0.00104 0.00002 0.17099 28 A12 0.01045 -0.02415 0.04398 0.21682 29 A13 -0.09280 0.06697 -0.01792 0.34571 30 A14 -0.00564 -0.00103 0.00091 0.34593 31 A15 0.03001 -0.02367 0.00000 0.34593 32 A16 0.00895 0.00031 0.00002 0.34593 33 A17 0.01042 0.01325 -0.00103 0.34613 34 A18 0.01045 -0.02416 0.00000 0.34613 35 A19 0.00962 0.02196 -0.00025 0.34613 36 A20 -0.00231 -0.00780 -0.01483 0.34640 37 A21 -0.00779 -0.00801 0.00000 0.34840 38 A22 0.00059 0.01081 -0.01526 0.34878 39 A23 -0.00759 0.00853 0.00383 0.42637 40 A24 -0.00916 -0.00906 0.03110 0.45867 41 A25 0.07229 -0.02465 0.00001 0.48314 42 A26 -0.01759 -0.00821 -0.00003 0.48314 43 A27 0.00182 0.01140 0.000001000.00000 44 A28 0.07229 -0.02472 0.000001000.00000 45 A29 0.00182 0.01139 0.000001000.00000 46 A30 -0.01759 -0.00819 0.000001000.00000 47 D1 0.04710 0.05974 0.000001000.00000 48 D2 0.05297 -0.01228 0.000001000.00000 49 D3 -0.01520 0.09636 0.000001000.00000 50 D4 -0.00933 0.02434 0.000001000.00000 51 D5 0.09007 -0.14534 0.000001000.00000 52 D6 0.06829 -0.11921 0.000001000.00000 53 D7 -0.00831 -0.08715 0.000001000.00000 54 D8 0.08393 -0.07368 0.000001000.00000 55 D9 0.06214 -0.04755 0.000001000.00000 56 D10 -0.01445 -0.01549 0.000001000.00000 57 D11 -0.00001 0.00004 0.000001000.00000 58 D12 0.03834 -0.01639 0.000001000.00000 59 D13 0.08944 -0.09695 0.000001000.00000 60 D14 -0.08945 0.09695 0.000001000.00000 61 D15 -0.05110 0.08052 0.000001000.00000 62 D16 0.00000 -0.00004 0.000001000.00000 63 D17 -0.03836 0.01641 0.000001000.00000 64 D18 0.00000 -0.00001 0.000001000.00000 65 D19 0.05110 -0.08058 0.000001000.00000 66 D20 -0.09007 0.14541 0.000001000.00000 67 D21 -0.08393 0.07375 0.000001000.00000 68 D22 0.00831 0.08712 0.000001000.00000 69 D23 0.01446 0.01545 0.000001000.00000 70 D24 -0.06828 0.11927 0.000001000.00000 71 D25 -0.06214 0.04760 0.000001000.00000 72 D26 0.01519 -0.09641 0.000001000.00000 73 D27 -0.04711 -0.05969 0.000001000.00000 74 D28 0.00932 -0.02439 0.000001000.00000 75 D29 -0.05298 0.01233 0.000001000.00000 76 D30 0.07419 0.07342 0.000001000.00000 77 D31 0.08005 0.00141 0.000001000.00000 78 D32 0.00001 0.00004 0.000001000.00000 79 D33 0.04262 -0.01812 0.000001000.00000 80 D34 0.09017 -0.00661 0.000001000.00000 81 D35 -0.09016 0.00660 0.000001000.00000 82 D36 -0.04755 -0.01156 0.000001000.00000 83 D37 0.00000 -0.00006 0.000001000.00000 84 D38 -0.04261 0.01813 0.000001000.00000 85 D39 0.00000 -0.00003 0.000001000.00000 86 D40 0.04756 0.01148 0.000001000.00000 87 D41 -0.07419 -0.07335 0.000001000.00000 88 D42 -0.08005 -0.00133 0.000001000.00000 RFO step: Lambda0=3.975034702D-02 Lambda=-2.77509371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03585233 RMS(Int)= 0.00586622 Iteration 2 RMS(Cart)= 0.00917245 RMS(Int)= 0.00017116 Iteration 3 RMS(Cart)= 0.00001504 RMS(Int)= 0.00017089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58128 0.01850 0.00000 0.01441 0.01433 2.59560 R2 2.05019 -0.00599 0.00000 -0.00327 -0.00327 2.04692 R3 2.04658 -0.01015 0.00000 -0.00877 -0.00877 2.03781 R4 2.65177 -0.01234 0.00000 -0.00361 -0.00367 2.64810 R5 2.04869 -0.00786 0.00000 -0.00756 -0.00756 2.04113 R6 6.15622 -0.00718 0.00000 0.11429 0.11431 6.27053 R7 2.05358 -0.00706 0.00000 -0.00411 -0.00411 2.04947 R8 2.04940 -0.01094 0.00000 -0.00939 -0.00939 2.04001 R9 2.65175 -0.01237 0.00000 -0.00363 -0.00368 2.64807 R10 2.04940 -0.01094 0.00000 -0.00939 -0.00939 2.04001 R11 2.05358 -0.00706 0.00000 -0.00411 -0.00411 2.04947 R12 2.58130 0.01852 0.00000 0.01442 0.01433 2.59563 R13 2.04869 -0.00786 0.00000 -0.00756 -0.00756 2.04113 R14 2.04658 -0.01015 0.00000 -0.00877 -0.00877 2.03781 R15 2.05019 -0.00599 0.00000 -0.00327 -0.00327 2.04692 R16 7.50281 -0.03278 0.00000 0.25795 0.25803 7.76085 A1 2.01565 0.00874 0.00000 0.02285 0.02288 2.03853 A2 2.22057 -0.01022 0.00000 -0.01692 -0.01699 2.20358 A3 2.00440 0.00301 0.00000 0.00214 0.00187 2.00627 A4 2.15226 0.02050 0.00000 0.03315 0.03300 2.18526 A5 2.06764 -0.01037 0.00000 -0.01523 -0.01527 2.05237 A6 2.05899 -0.01033 0.00000 -0.01599 -0.01602 2.04297 A7 1.03866 -0.00892 0.00000 0.01341 0.01355 1.05221 A8 1.99620 0.01046 0.00000 0.03101 0.03146 2.02767 A9 2.21167 -0.01035 0.00000 -0.02236 -0.02244 2.18923 A10 2.36445 0.00518 0.00000 -0.00937 -0.00999 2.35446 A11 1.72351 -0.00647 0.00000 -0.01307 -0.01313 1.71038 A12 1.98484 0.00270 0.00000 -0.00429 -0.00462 1.98022 A13 1.03858 -0.00894 0.00000 0.01341 0.01354 1.05212 A14 1.72351 -0.00647 0.00000 -0.01307 -0.01313 1.71038 A15 2.36447 0.00518 0.00000 -0.00937 -0.00999 2.35448 A16 2.21168 -0.01035 0.00000 -0.02236 -0.02245 2.18923 A17 1.99621 0.01047 0.00000 0.03102 0.03147 2.02769 A18 1.98484 0.00270 0.00000 -0.00429 -0.00462 1.98022 A19 2.15225 0.02050 0.00000 0.03315 0.03300 2.18525 A20 2.05900 -0.01032 0.00000 -0.01598 -0.01602 2.04297 A21 2.06764 -0.01037 0.00000 -0.01523 -0.01527 2.05237 A22 2.22056 -0.01022 0.00000 -0.01691 -0.01698 2.20358 A23 2.01564 0.00873 0.00000 0.02284 0.02287 2.03851 A24 2.00441 0.00301 0.00000 0.00214 0.00187 2.00628 A25 0.86829 -0.00695 0.00000 -0.01105 -0.01102 0.85728 A26 2.40898 -0.00126 0.00000 -0.01125 -0.01122 2.39777 A27 1.71776 -0.00239 0.00000 -0.00555 -0.00569 1.71207 A28 0.86838 -0.00693 0.00000 -0.01104 -0.01101 0.85738 A29 1.71776 -0.00239 0.00000 -0.00556 -0.00569 1.71206 A30 2.40896 -0.00127 0.00000 -0.01125 -0.01122 2.39774 D1 -2.91399 -0.00768 0.00000 -0.00481 -0.00495 -2.91895 D2 0.32920 -0.00474 0.00000 -0.02662 -0.02674 0.30246 D3 -0.10002 -0.00098 0.00000 0.02668 0.02670 -0.07333 D4 -3.14002 0.00196 0.00000 0.00487 0.00491 -3.13511 D5 -1.22272 0.01159 0.00000 -0.03468 -0.03436 -1.25707 D6 2.79321 0.01050 0.00000 -0.01303 -0.01315 2.78007 D7 0.12735 0.00208 0.00000 -0.02459 -0.02465 0.10270 D8 1.81775 0.00865 0.00000 -0.01295 -0.01266 1.80509 D9 -0.44950 0.00756 0.00000 0.00870 0.00855 -0.44095 D10 -3.11537 -0.00086 0.00000 -0.00286 -0.00295 -3.11832 D11 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D12 -0.91301 -0.00594 0.00000 -0.02191 -0.02191 -0.93492 D13 1.48635 -0.00455 0.00000 -0.06467 -0.06446 1.42190 D14 -1.48640 0.00456 0.00000 0.06467 0.06446 -1.42194 D15 0.74224 -0.00138 0.00000 0.04275 0.04254 0.78478 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 0.91294 0.00594 0.00000 0.02192 0.02192 0.93485 D18 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D19 -0.74224 0.00138 0.00000 -0.04276 -0.04255 -0.78479 D20 1.22262 -0.01160 0.00000 0.03468 0.03436 1.25697 D21 -1.81785 -0.00866 0.00000 0.01296 0.01266 -1.80518 D22 -0.12736 -0.00208 0.00000 0.02458 0.02464 -0.10272 D23 3.11536 0.00086 0.00000 0.00285 0.00295 3.11831 D24 -2.79330 -0.01051 0.00000 0.01302 0.01314 -2.78016 D25 0.44942 -0.00757 0.00000 -0.00870 -0.00856 0.44087 D26 0.10003 0.00098 0.00000 -0.02668 -0.02670 0.07334 D27 2.91393 0.00768 0.00000 0.00481 0.00495 2.91889 D28 3.14003 -0.00196 0.00000 -0.00488 -0.00492 3.13511 D29 -0.32926 0.00473 0.00000 0.02661 0.02673 -0.30253 D30 1.05675 -0.00070 0.00000 0.02483 0.02493 1.08169 D31 -1.98325 0.00224 0.00000 0.00302 0.00315 -1.98009 D32 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D33 0.82843 0.00822 0.00000 0.01222 0.01222 0.84066 D34 -1.66893 0.00842 0.00000 0.03813 0.03801 -1.63092 D35 1.66887 -0.00841 0.00000 -0.03814 -0.03801 1.63086 D36 -0.64420 -0.00019 0.00000 -0.02592 -0.02579 -0.67000 D37 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D38 -0.82855 -0.00822 0.00000 -0.01223 -0.01223 -0.84078 D39 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D40 0.64420 0.00020 0.00000 0.02590 0.02577 0.66998 D41 -1.05685 0.00069 0.00000 -0.02482 -0.02492 -1.08177 D42 1.98314 -0.00225 0.00000 -0.00302 -0.00315 1.98000 Item Value Threshold Converged? Maximum Force 0.032778 0.000450 NO RMS Force 0.008726 0.000300 NO Maximum Displacement 0.134796 0.001800 NO RMS Displacement 0.043946 0.001200 NO Predicted change in Energy= 4.599002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026178 0.191173 0.273567 2 6 0 1.307920 -0.461146 -0.698637 3 6 0 0.423421 0.150610 -1.597026 4 6 0 -0.423532 -0.150639 1.597109 5 6 0 -1.307917 0.461147 0.698658 6 6 0 -2.026068 -0.191146 -0.273664 7 1 0 2.822364 -0.367560 0.750211 8 1 0 1.374063 -1.538744 -0.731267 9 1 0 -1.374060 1.538744 0.731316 10 1 0 -2.057415 -1.256671 -0.436584 11 1 0 -2.822234 0.367602 -0.750325 12 1 0 2.057541 1.256704 0.436449 13 1 0 0.202719 -0.403116 -2.503057 14 1 0 0.266383 1.214204 -1.694387 15 1 0 -0.266510 -1.214236 1.694462 16 1 0 -0.202848 0.403073 2.503153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373534 0.000000 3 C 2.463654 1.401315 0.000000 4 C 2.805294 2.892195 3.318220 0.000000 5 C 3.371910 3.105746 2.892081 1.401297 0.000000 6 C 4.106863 3.371792 2.805010 2.463647 1.373549 7 H 1.083183 2.097966 3.396019 3.361568 4.212913 8 H 2.104177 1.080120 2.123011 3.252618 3.638305 9 H 3.686068 3.638316 3.252543 2.122997 1.080120 10 H 4.390478 3.467998 3.079223 2.833512 2.191214 11 H 4.958485 4.212798 3.361289 3.395996 2.097965 12 H 1.078364 2.191200 2.833516 3.079524 3.468137 13 H 3.374584 2.116782 1.084534 4.155394 3.644167 14 H 2.831310 2.209777 1.079524 3.629425 2.961787 15 H 3.041469 2.961908 3.629422 1.079525 2.209765 16 H 3.159827 3.644277 4.155408 1.084534 2.116779 6 7 8 9 10 6 C 0.000000 7 H 4.958502 0.000000 8 H 3.685962 2.379921 0.000000 9 H 2.104191 4.609157 4.377472 0.000000 10 H 1.078364 5.100122 3.455639 3.105690 0.000000 11 H 1.083183 5.886727 4.609059 2.379925 1.822538 12 H 4.390489 1.822535 3.105678 3.455774 4.900214 13 H 3.159528 4.177027 2.408513 4.088792 3.179162 14 H 3.041183 3.874413 3.119820 2.946254 3.617641 15 H 2.831303 3.339104 2.946345 3.119811 2.783971 16 H 3.374602 3.580306 4.088860 2.408504 3.851782 11 12 13 14 15 11 H 0.000000 12 H 5.100111 0.000000 13 H 3.580003 3.851761 0.000000 14 H 3.338793 2.783975 1.809343 0.000000 15 H 3.874393 3.617921 4.300844 4.203046 0.000000 16 H 4.177028 3.179513 5.086901 4.300867 1.809344 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 -1.903706 0.736315 0.224773 2 6 0 -1.446943 -0.399915 -0.397274 3 6 0 -0.769582 -1.450746 0.235673 4 6 0 0.769708 1.450800 -0.235708 5 6 0 1.446945 0.399935 0.397275 6 6 0 1.903579 -0.736383 -0.224738 7 1 0 -2.589066 1.358897 -0.337329 8 1 0 -1.554563 -0.460493 -1.470311 9 1 0 1.554571 0.460541 1.470309 10 1 0 1.861681 -0.945459 -1.281810 11 1 0 2.588915 -1.358978 0.337380 12 1 0 -1.861832 0.945357 1.281853 13 1 0 -0.778810 -2.405036 -0.279555 14 1 0 -0.603458 -1.537933 1.298769 15 1 0 0.603599 1.537974 -1.298808 16 1 0 0.778956 2.405097 0.279505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7057819 2.5694432 1.8821808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 214.3785284611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.543615519 A.U. after 12 cycles Convg = 0.6905D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013545777 -0.013554343 0.013630351 2 6 -0.015728306 0.026084191 -0.018136972 3 6 0.000154207 -0.020284068 -0.007460992 4 6 -0.000189268 0.020292116 0.007456586 5 6 0.015746548 -0.026088016 0.018171453 6 6 0.013559619 0.013549094 -0.013657848 7 1 -0.009759855 0.003622147 0.007323336 8 1 0.005832017 0.004693599 -0.004924717 9 1 -0.005833372 -0.004693757 0.004923352 10 1 0.005038713 0.004916864 0.008236201 11 1 0.009760236 -0.003622741 -0.007324487 12 1 -0.005042366 -0.004917032 -0.008231978 13 1 -0.007632159 0.001983834 0.008514552 14 1 0.006306233 -0.004975069 0.008327670 15 1 -0.006302244 0.004975130 -0.008330127 16 1 0.007635773 -0.001981950 -0.008516379 ------------------------------------------------------------------- Cartesian Forces: Max 0.026088016 RMS 0.011005250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034627814 RMS 0.006978575 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 DSYEVD returned Info= 4093 IAlg= 4 N= 88 NDim= 88 NE2= 379463 trying DSYEV. Eigenvalues --- -0.00322 0.00493 0.01049 0.01968 0.02054 Eigenvalues --- 0.02181 0.02300 0.02484 0.02650 0.02758 Eigenvalues --- 0.02947 0.02996 0.03709 0.03745 0.06478 Eigenvalues --- 0.06686 0.09204 0.10014 0.10626 0.10716 Eigenvalues --- 0.11443 0.12137 0.13504 0.13806 0.15947 Eigenvalues --- 0.15963 0.17185 0.22112 0.34527 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34700 0.34840 0.34980 0.42989 0.46074 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D5 D20 D7 D22 1 0.81387 -0.18337 0.18334 -0.16682 0.16677 D26 D3 R6 D6 D24 1 -0.14531 0.14526 0.14425 -0.11721 0.11719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03651 -0.01118 -0.03671 -0.00322 2 R2 0.00104 -0.00628 -0.00001 0.00493 3 R3 0.00021 0.00516 0.00000 0.01049 4 R4 -0.03740 -0.00898 -0.00001 0.01968 5 R5 -0.00091 0.00597 0.00864 0.02054 6 R6 0.64114 0.14425 -0.00695 0.02181 7 R7 -0.00253 -0.00603 0.00000 0.02300 8 R8 -0.00265 0.00719 0.00810 0.02484 9 R9 -0.03740 -0.00898 -0.00002 0.02650 10 R10 -0.00265 0.00719 0.01302 0.02758 11 R11 -0.00253 -0.00604 0.00189 0.02947 12 R12 0.03650 -0.01119 0.00001 0.02996 13 R13 -0.00091 0.00597 -0.00209 0.03709 14 R14 0.00021 0.00516 -0.00001 0.03745 15 R15 0.00104 -0.00628 -0.00006 0.06478 16 R16 -0.64860 0.81387 -0.01952 0.06686 17 A1 -0.00504 0.00260 -0.00602 0.09204 18 A2 0.00018 -0.00020 0.00000 0.10014 19 A3 -0.00942 0.01906 -0.00001 0.10626 20 A4 0.01289 -0.00648 -0.00827 0.10716 21 A5 -0.01000 0.00133 0.00000 0.11443 22 A6 -0.00321 0.01276 -0.00728 0.12137 23 A7 -0.09592 0.05938 -0.02002 0.13504 24 A8 0.01066 0.02225 -0.00001 0.13806 25 A9 0.00840 -0.00239 0.00000 0.15947 26 A10 0.03232 -0.05919 -0.00092 0.15963 27 A11 -0.00626 -0.02494 0.00002 0.17185 28 A12 0.01093 -0.00055 0.02776 0.22112 29 A13 -0.09593 0.05939 -0.01540 0.34527 30 A14 -0.00626 -0.02493 -0.00002 0.34593 31 A15 0.03232 -0.05917 0.00000 0.34593 32 A16 0.00840 -0.00240 0.00033 0.34593 33 A17 0.01066 0.02225 -0.00056 0.34613 34 A18 0.01093 -0.00056 0.00000 0.34613 35 A19 0.01289 -0.00648 0.00010 0.34613 36 A20 -0.00322 0.01277 -0.00483 0.34700 37 A21 -0.01000 0.00133 0.00000 0.34840 38 A22 0.00018 -0.00019 -0.01028 0.34980 39 A23 -0.00504 0.00261 -0.00267 0.42989 40 A24 -0.00943 0.01906 0.02208 0.46074 41 A25 0.07316 -0.04429 0.00001 0.48314 42 A26 -0.01895 -0.03204 -0.00002 0.48314 43 A27 0.00111 0.00035 0.000001000.00000 44 A28 0.07316 -0.04430 0.000001000.00000 45 A29 0.00111 0.00033 0.000001000.00000 46 A30 -0.01895 -0.03205 0.000001000.00000 47 D1 0.04668 0.05293 0.000001000.00000 48 D2 0.05190 -0.06488 0.000001000.00000 49 D3 -0.01430 0.14526 0.000001000.00000 50 D4 -0.00908 0.02744 0.000001000.00000 51 D5 0.08732 -0.18337 0.000001000.00000 52 D6 0.06986 -0.11721 0.000001000.00000 53 D7 -0.00936 -0.16682 0.000001000.00000 54 D8 0.08184 -0.06659 0.000001000.00000 55 D9 0.06438 -0.00043 0.000001000.00000 56 D10 -0.01483 -0.05004 0.000001000.00000 57 D11 -0.00001 -0.00002 0.000001000.00000 58 D12 0.03734 -0.00240 0.000001000.00000 59 D13 0.08654 -0.11292 0.000001000.00000 60 D14 -0.08655 0.11286 0.000001000.00000 61 D15 -0.04919 0.11048 0.000001000.00000 62 D16 0.00000 -0.00004 0.000001000.00000 63 D17 -0.03736 0.00234 0.000001000.00000 64 D18 0.00000 -0.00004 0.000001000.00000 65 D19 0.04919 -0.11056 0.000001000.00000 66 D20 -0.08732 0.18334 0.000001000.00000 67 D21 -0.08184 0.06656 0.000001000.00000 68 D22 0.00937 0.16677 0.000001000.00000 69 D23 0.01484 0.04999 0.000001000.00000 70 D24 -0.06986 0.11719 0.000001000.00000 71 D25 -0.06438 0.00041 0.000001000.00000 72 D26 0.01429 -0.14531 0.000001000.00000 73 D27 -0.04669 -0.05292 0.000001000.00000 74 D28 0.00908 -0.02749 0.000001000.00000 75 D29 -0.05190 0.06490 0.000001000.00000 76 D30 0.07405 0.09370 0.000001000.00000 77 D31 0.07927 -0.02412 0.000001000.00000 78 D32 0.00001 -0.00004 0.000001000.00000 79 D33 0.04361 -0.02527 0.000001000.00000 80 D34 0.09233 -0.01612 0.000001000.00000 81 D35 -0.09232 0.01607 0.000001000.00000 82 D36 -0.04873 -0.00917 0.000001000.00000 83 D37 0.00000 -0.00002 0.000001000.00000 84 D38 -0.04360 0.02517 0.000001000.00000 85 D39 0.00000 -0.00006 0.000001000.00000 86 D40 0.04873 0.00909 0.000001000.00000 87 D41 -0.07405 -0.09371 0.000001000.00000 88 D42 -0.07927 0.02411 0.000001000.00000 RFO step: Lambda0=3.513459745D-02 Lambda=-2.12661909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03301305 RMS(Int)= 0.00658538 Iteration 2 RMS(Cart)= 0.01021887 RMS(Int)= 0.00061296 Iteration 3 RMS(Cart)= 0.00001604 RMS(Int)= 0.00061284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59560 0.01086 0.00000 0.00166 0.00153 2.59713 R2 2.04692 -0.00582 0.00000 -0.01006 -0.01006 2.03686 R3 2.03781 -0.00625 0.00000 -0.00349 -0.00349 2.03432 R4 2.64810 -0.01168 0.00000 -0.01649 -0.01688 2.63122 R5 2.04113 -0.00418 0.00000 -0.00045 -0.00045 2.04068 R6 6.27053 -0.00859 0.00000 0.04673 0.04700 6.31753 R7 2.04947 -0.00657 0.00000 -0.01073 -0.01073 2.03874 R8 2.04001 -0.00657 0.00000 -0.00287 -0.00287 2.03713 R9 2.64807 -0.01171 0.00000 -0.01651 -0.01690 2.63116 R10 2.04001 -0.00657 0.00000 -0.00287 -0.00287 2.03713 R11 2.04947 -0.00657 0.00000 -0.01074 -0.01074 2.03874 R12 2.59563 0.01088 0.00000 0.00168 0.00154 2.59717 R13 2.04113 -0.00418 0.00000 -0.00045 -0.00045 2.04068 R14 2.03781 -0.00625 0.00000 -0.00349 -0.00349 2.03432 R15 2.04692 -0.00582 0.00000 -0.01006 -0.01006 2.03686 R16 7.76085 -0.03463 0.00000 0.26413 0.26426 8.02511 A1 2.03853 0.00541 0.00000 0.02241 0.02197 2.06050 A2 2.20358 -0.00806 0.00000 -0.02342 -0.02403 2.17954 A3 2.00627 0.00373 0.00000 0.01864 0.01763 2.02390 A4 2.18526 0.01378 0.00000 0.01525 0.01465 2.19991 A5 2.05237 -0.00731 0.00000 -0.00882 -0.00928 2.04308 A6 2.04297 -0.00657 0.00000 -0.00246 -0.00293 2.04004 A7 1.05221 -0.00625 0.00000 0.01098 0.01147 1.06368 A8 2.02767 0.00690 0.00000 0.04130 0.04238 2.07004 A9 2.18923 -0.00804 0.00000 -0.02270 -0.02319 2.16603 A10 2.35446 0.00246 0.00000 -0.03564 -0.03679 2.31767 A11 1.71038 -0.00558 0.00000 -0.03181 -0.03268 1.67770 A12 1.98022 0.00372 0.00000 0.00857 0.00618 1.98640 A13 1.05212 -0.00626 0.00000 0.01094 0.01143 1.06355 A14 1.71038 -0.00558 0.00000 -0.03182 -0.03268 1.67769 A15 2.35448 0.00247 0.00000 -0.03563 -0.03677 2.31770 A16 2.18923 -0.00805 0.00000 -0.02270 -0.02319 2.16604 A17 2.02769 0.00691 0.00000 0.04132 0.04239 2.07008 A18 1.98022 0.00372 0.00000 0.00857 0.00618 1.98640 A19 2.18525 0.01378 0.00000 0.01524 0.01465 2.19990 A20 2.04297 -0.00657 0.00000 -0.00245 -0.00292 2.04006 A21 2.05237 -0.00731 0.00000 -0.00883 -0.00929 2.04308 A22 2.20358 -0.00806 0.00000 -0.02342 -0.02403 2.17955 A23 2.03851 0.00540 0.00000 0.02241 0.02197 2.06048 A24 2.00628 0.00373 0.00000 0.01864 0.01762 2.02390 A25 0.85728 -0.00376 0.00000 -0.02428 -0.02428 0.83300 A26 2.39777 -0.00210 0.00000 -0.02979 -0.02937 2.36840 A27 1.71207 -0.00271 0.00000 -0.01390 -0.01450 1.69757 A28 0.85738 -0.00374 0.00000 -0.02422 -0.02422 0.83315 A29 1.71206 -0.00271 0.00000 -0.01391 -0.01451 1.69755 A30 2.39774 -0.00210 0.00000 -0.02981 -0.02940 2.36834 D1 -2.91895 -0.00637 0.00000 -0.01088 -0.01147 -2.93041 D2 0.30246 -0.00444 0.00000 -0.07162 -0.07197 0.23049 D3 -0.07333 -0.00105 0.00000 0.06618 0.06596 -0.00736 D4 -3.13511 0.00088 0.00000 0.00545 0.00546 -3.12964 D5 -1.25707 0.00863 0.00000 -0.06775 -0.06777 -1.32485 D6 2.78007 0.00917 0.00000 -0.01421 -0.01399 2.76608 D7 0.10270 0.00126 0.00000 -0.08723 -0.08759 0.01510 D8 1.80509 0.00667 0.00000 -0.00758 -0.00763 1.79746 D9 -0.44095 0.00721 0.00000 0.04596 0.04616 -0.39479 D10 -3.11832 -0.00070 0.00000 -0.02706 -0.02745 3.13742 D11 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14151 D12 -0.93492 -0.00455 0.00000 -0.01020 -0.01043 -0.94535 D13 1.42190 -0.00336 0.00000 -0.08631 -0.08528 1.33662 D14 -1.42194 0.00336 0.00000 0.08625 0.08522 -1.33673 D15 0.78478 -0.00119 0.00000 0.07609 0.07482 0.85960 D16 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D17 0.93485 0.00455 0.00000 0.01014 0.01037 0.94522 D18 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D19 -0.78479 0.00119 0.00000 -0.07613 -0.07487 -0.85966 D20 1.25697 -0.00863 0.00000 0.06768 0.06770 1.32467 D21 -1.80518 -0.00667 0.00000 0.00752 0.00757 -1.79762 D22 -0.10272 -0.00126 0.00000 0.08720 0.08757 -0.01515 D23 3.11831 0.00070 0.00000 0.02704 0.02743 -3.13744 D24 -2.78016 -0.00917 0.00000 0.01414 0.01391 -2.76625 D25 0.44087 -0.00721 0.00000 -0.04602 -0.04623 0.39464 D26 0.07334 0.00106 0.00000 -0.06619 -0.06597 0.00737 D27 2.91889 0.00637 0.00000 0.01086 0.01144 2.93033 D28 3.13511 -0.00088 0.00000 -0.00546 -0.00548 3.12963 D29 -0.30253 0.00443 0.00000 0.07159 0.07194 -0.23059 D30 1.08169 -0.00006 0.00000 0.04251 0.04237 1.12405 D31 -1.98009 0.00187 0.00000 -0.01823 -0.01814 -1.99823 D32 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D33 0.84066 0.00666 0.00000 0.00526 0.00498 0.84564 D34 -1.63092 0.00712 0.00000 0.03923 0.03877 -1.59215 D35 1.63086 -0.00712 0.00000 -0.03929 -0.03883 1.59203 D36 -0.67000 -0.00046 0.00000 -0.03396 -0.03378 -0.70378 D37 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D38 -0.84078 -0.00667 0.00000 -0.00537 -0.00509 -0.84587 D39 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D40 0.66998 0.00046 0.00000 0.03393 0.03375 0.70372 D41 -1.08177 0.00006 0.00000 -0.04256 -0.04242 -1.12419 D42 1.98000 -0.00188 0.00000 0.01817 0.01807 1.99807 Item Value Threshold Converged? Maximum Force 0.034628 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.138334 0.001800 NO RMS Displacement 0.041002 0.001200 NO Predicted change in Energy= 6.292232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099381 0.197101 0.250416 2 6 0 1.337642 -0.451551 -0.691828 3 6 0 0.467810 0.149796 -1.597646 4 6 0 -0.467987 -0.149850 1.597781 5 6 0 -1.337638 0.451554 0.691876 6 6 0 -2.099211 -0.197049 -0.250569 7 1 0 2.872544 -0.363151 0.750532 8 1 0 1.406548 -1.528796 -0.722495 9 1 0 -1.406549 1.528797 0.722594 10 1 0 -2.119126 -1.263167 -0.398486 11 1 0 -2.872334 0.363230 -0.750719 12 1 0 2.119327 1.263232 0.398251 13 1 0 0.200835 -0.389352 -2.493172 14 1 0 0.306310 1.213469 -1.665541 15 1 0 -0.306521 -1.213531 1.665653 16 1 0 -0.201026 0.389266 2.493330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374343 0.000000 3 C 2.465683 1.392384 0.000000 4 C 2.920128 2.931490 3.343091 0.000000 5 C 3.474584 3.144418 2.931316 1.392352 0.000000 6 C 4.246706 3.474398 2.919677 2.465667 1.374365 7 H 1.077859 2.108113 3.399971 3.452894 4.288685 8 H 2.098879 1.079882 2.113005 3.286191 3.667804 9 H 3.779935 3.667827 3.286088 2.112985 1.079882 10 H 4.511015 3.562866 3.182245 2.819719 2.177127 11 H 5.074230 4.288501 3.452448 3.399939 2.108120 12 H 1.076516 2.177105 2.819726 3.182745 3.563095 13 H 3.387577 2.130972 1.078853 4.152178 3.635733 14 H 2.814071 2.187248 1.078003 3.620421 2.973298 15 H 3.127482 2.973483 3.620410 1.078004 2.187225 16 H 3.218612 3.635892 4.152201 1.078853 2.130964 6 7 8 9 10 6 C 0.000000 7 H 5.074262 0.000000 8 H 3.779763 2.382788 0.000000 9 H 2.098897 4.678769 4.398940 0.000000 10 H 1.076515 5.200677 3.550481 3.091868 0.000000 11 H 1.077860 5.982057 4.678610 2.382797 1.826625 12 H 4.511036 1.826625 3.091852 3.550708 4.998196 13 H 3.218146 4.202420 2.426392 4.074817 3.245532 14 H 3.127018 3.861178 3.101593 2.955758 3.690785 15 H 2.814050 3.415705 2.955883 3.101578 2.747484 16 H 3.387603 3.612521 4.074897 2.426382 3.843468 11 12 13 14 15 11 H 0.000000 12 H 5.200655 0.000000 13 H 3.612048 3.843433 0.000000 14 H 3.415199 2.747498 1.806968 0.000000 15 H 3.861143 3.691260 4.269954 4.166863 0.000000 16 H 4.202430 3.246107 5.062899 4.270002 1.806968 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 -1.985187 0.721600 0.217442 2 6 0 -1.468804 -0.391648 -0.401304 3 6 0 -0.808724 -1.445302 0.225467 4 6 0 0.808924 1.445386 -0.225529 5 6 0 1.468809 0.391690 0.401305 6 6 0 1.984987 -0.721714 -0.217380 7 1 0 -2.640590 1.360108 -0.352238 8 1 0 -1.568847 -0.447729 -1.475078 9 1 0 1.568868 0.447820 1.475075 10 1 0 1.945606 -0.911438 -1.276312 11 1 0 2.640344 -1.360245 0.352328 12 1 0 -1.945855 0.911252 1.276390 13 1 0 -0.761410 -2.398027 -0.278517 14 1 0 -0.640768 -1.506463 1.288548 15 1 0 0.640995 1.506517 -1.288617 16 1 0 0.761627 2.398130 0.278421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7768164 2.4242206 1.8114899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 212.8751488263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.537273695 A.U. after 11 cycles Convg = 0.3040D-08 -V/T = 2.0033 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 -0.022171101 -0.009859990 0.012119736 2 6 -0.006770058 0.015910315 -0.017924296 3 6 -0.004294644 -0.010675246 -0.004807717 4 6 0.004250088 0.010684472 0.004803546 5 6 0.006792636 -0.015913669 0.017967730 6 6 0.022187881 0.009852476 -0.012157233 7 1 -0.006576133 0.002337161 0.006100630 8 1 0.004674976 0.003735025 -0.004091274 9 1 -0.004676472 -0.003735271 0.004090128 10 1 0.002751599 0.003567184 0.006507613 11 1 0.006577202 -0.002337425 -0.006101467 12 1 -0.002756034 -0.003568083 -0.006501692 13 1 -0.005269662 -0.001067540 0.006807423 14 1 0.005598878 -0.003693858 0.005842273 15 1 -0.005593775 0.003694236 -0.005845344 16 1 0.005274619 0.001070211 -0.006810053 ------------------------------------------------------------------- Cartesian Forces: Max 0.022187881 RMS 0.008823698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032909434 RMS 0.005669260 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 DSYEVD returned Info= 4093 IAlg= 4 N= 88 NDim= 88 NE2= 379463 trying DSYEV. Eigenvalues --- -0.00149 0.00482 0.01087 0.02049 0.02101 Eigenvalues --- 0.02259 0.02296 0.02402 0.02878 0.02909 Eigenvalues --- 0.02995 0.03024 0.03792 0.03876 0.06239 Eigenvalues --- 0.06826 0.08805 0.09795 0.10230 0.10810 Eigenvalues --- 0.11586 0.12178 0.13607 0.13948 0.15997 Eigenvalues --- 0.16004 0.17174 0.22002 0.34537 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34697 0.34840 0.34967 0.43136 0.46074 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D7 D22 D5 1 0.79694 0.27995 -0.17206 0.17200 -0.16842 D20 D3 D26 D19 D15 1 0.16822 0.13329 -0.13322 -0.09995 0.09995 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03660 -0.00185 -0.03466 -0.00149 2 R2 0.00037 -0.00228 -0.00001 0.00482 3 R3 -0.00017 0.00198 0.00000 0.01087 4 R4 -0.03797 -0.00827 -0.00004 0.02049 5 R5 -0.00107 0.00169 0.00937 0.02101 6 R6 0.64655 0.27995 0.00557 0.02259 7 R7 -0.00328 -0.00348 0.00000 0.02296 8 R8 -0.00302 0.00300 0.01115 0.02402 9 R9 -0.03798 -0.00833 0.00747 0.02878 10 R10 -0.00302 0.00300 0.00004 0.02909 11 R11 -0.00328 -0.00348 0.00442 0.02995 12 R12 0.03660 -0.00182 0.00010 0.03024 13 R13 -0.00107 0.00169 -0.00334 0.03792 14 R14 -0.00017 0.00198 -0.00001 0.03876 15 R15 0.00037 -0.00228 -0.00004 0.06239 16 R16 -0.63804 0.79694 -0.01288 0.06826 17 A1 -0.00144 -0.00420 -0.00607 0.08805 18 A2 0.00070 -0.00419 0.00000 0.09795 19 A3 -0.00900 0.02283 0.00000 0.10230 20 A4 0.01535 0.00469 -0.00733 0.10810 21 A5 -0.01305 -0.00659 0.00001 0.11586 22 A6 -0.00234 0.00345 -0.00725 0.12178 23 A7 -0.10011 0.05302 -0.01419 0.13607 24 A8 0.00949 0.01894 -0.00001 0.13948 25 A9 0.00509 -0.00365 0.00000 0.15997 26 A10 0.03662 -0.07660 -0.00073 0.16004 27 A11 -0.00896 -0.03551 0.00003 0.17174 28 A12 0.01240 0.01127 0.01920 0.22002 29 A13 -0.10012 0.05290 -0.00959 0.34537 30 A14 -0.00895 -0.03553 -0.00002 0.34593 31 A15 0.03662 -0.07656 0.00000 0.34593 32 A16 0.00509 -0.00363 0.00019 0.34593 33 A17 0.00949 0.01895 0.00037 0.34613 34 A18 0.01240 0.01128 0.00000 0.34613 35 A19 0.01536 0.00468 0.00008 0.34613 36 A20 -0.00234 0.00345 -0.00368 0.34697 37 A21 -0.01305 -0.00659 0.00000 0.34840 38 A22 0.00070 -0.00420 -0.00766 0.34967 39 A23 -0.00144 -0.00419 -0.00010 0.43136 40 A24 -0.00900 0.02282 0.01591 0.46074 41 A25 0.07333 -0.03434 0.00001 0.48314 42 A26 -0.02371 -0.04018 -0.00003 0.48314 43 A27 0.00107 0.00113 0.000001000.00000 44 A28 0.07333 -0.03415 0.000001000.00000 45 A29 0.00108 0.00111 0.000001000.00000 46 A30 -0.02372 -0.04025 0.000001000.00000 47 D1 0.04626 0.04957 0.000001000.00000 48 D2 0.04839 -0.04978 0.000001000.00000 49 D3 -0.00944 0.13329 0.000001000.00000 50 D4 -0.00731 0.03394 0.000001000.00000 51 D5 0.08581 -0.16842 0.000001000.00000 52 D6 0.07284 -0.08726 0.000001000.00000 53 D7 -0.01326 -0.17206 0.000001000.00000 54 D8 0.08357 -0.06932 0.000001000.00000 55 D9 0.07060 0.01184 0.000001000.00000 56 D10 -0.01549 -0.07296 0.000001000.00000 57 D11 -0.00002 -0.00007 0.000001000.00000 58 D12 0.03834 0.00303 0.000001000.00000 59 D13 0.08150 -0.09691 0.000001000.00000 60 D14 -0.08151 0.09685 0.000001000.00000 61 D15 -0.04315 0.09995 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.03836 -0.00311 0.000001000.00000 64 D18 0.00000 -0.00001 0.000001000.00000 65 D19 0.04315 -0.09995 0.000001000.00000 66 D20 -0.08582 0.16822 0.000001000.00000 67 D21 -0.08358 0.06917 0.000001000.00000 68 D22 0.01326 0.17200 0.000001000.00000 69 D23 0.01550 0.07295 0.000001000.00000 70 D24 -0.07284 0.08706 0.000001000.00000 71 D25 -0.07061 -0.01200 0.000001000.00000 72 D26 0.00944 -0.13322 0.000001000.00000 73 D27 -0.04627 -0.04959 0.000001000.00000 74 D28 0.00730 -0.03392 0.000001000.00000 75 D29 -0.04840 0.04972 0.000001000.00000 76 D30 0.07937 0.09980 0.000001000.00000 77 D31 0.08150 0.00045 0.000001000.00000 78 D32 0.00001 -0.00017 0.000001000.00000 79 D33 0.04671 -0.01437 0.000001000.00000 80 D34 0.09620 -0.00552 0.000001000.00000 81 D35 -0.09619 0.00544 0.000001000.00000 82 D36 -0.04949 -0.00875 0.000001000.00000 83 D37 0.00000 0.00009 0.000001000.00000 84 D38 -0.04670 0.01413 0.000001000.00000 85 D39 0.00000 -0.00006 0.000001000.00000 86 D40 0.04949 0.00878 0.000001000.00000 87 D41 -0.07937 -0.09993 0.000001000.00000 88 D42 -0.08150 -0.00062 0.000001000.00000 RFO step: Lambda0=3.392308686D-02 Lambda=-1.53441500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03565286 RMS(Int)= 0.00308590 Iteration 2 RMS(Cart)= 0.00457157 RMS(Int)= 0.00057428 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00057428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59713 0.00855 0.00000 0.00522 0.00484 2.60197 R2 2.03686 -0.00310 0.00000 -0.00442 -0.00442 2.03244 R3 2.03432 -0.00448 0.00000 -0.00334 -0.00334 2.03098 R4 2.63122 -0.00745 0.00000 -0.01018 -0.01060 2.62063 R5 2.04068 -0.00331 0.00000 -0.00204 -0.00204 2.03864 R6 6.31753 -0.00600 0.00000 0.15321 0.15332 6.47085 R7 2.03874 -0.00381 0.00000 -0.00570 -0.00570 2.03304 R8 2.03713 -0.00485 0.00000 -0.00336 -0.00336 2.03377 R9 2.63116 -0.00748 0.00000 -0.01023 -0.01064 2.62052 R10 2.03713 -0.00485 0.00000 -0.00336 -0.00336 2.03377 R11 2.03874 -0.00381 0.00000 -0.00570 -0.00570 2.03304 R12 2.59717 0.00858 0.00000 0.00526 0.00487 2.60205 R13 2.04068 -0.00331 0.00000 -0.00204 -0.00204 2.03864 R14 2.03432 -0.00448 0.00000 -0.00334 -0.00334 2.03098 R15 2.03686 -0.00310 0.00000 -0.00442 -0.00442 2.03244 R16 8.02511 -0.03291 0.00000 0.22904 0.22946 8.25457 A1 2.06050 0.00326 0.00000 0.01361 0.01360 2.07410 A2 2.17954 -0.00552 0.00000 -0.01816 -0.01847 2.16108 A3 2.02390 0.00273 0.00000 0.01451 0.01365 2.03755 A4 2.19991 0.00975 0.00000 0.01669 0.01619 2.21609 A5 2.04308 -0.00506 0.00000 -0.01046 -0.01055 2.03253 A6 2.04004 -0.00474 0.00000 -0.00558 -0.00568 2.03437 A7 1.06368 -0.00496 0.00000 0.00682 0.00690 1.07058 A8 2.07004 0.00414 0.00000 0.02879 0.02938 2.09942 A9 2.16603 -0.00580 0.00000 -0.01461 -0.01531 2.15072 A10 2.31767 0.00186 0.00000 -0.04322 -0.04355 2.27412 A11 1.67770 -0.00430 0.00000 -0.03208 -0.03295 1.64476 A12 1.98640 0.00342 0.00000 0.01271 0.01010 1.99650 A13 1.06355 -0.00497 0.00000 0.00671 0.00678 1.07033 A14 1.67769 -0.00430 0.00000 -0.03211 -0.03297 1.64472 A15 2.31770 0.00187 0.00000 -0.04320 -0.04352 2.27418 A16 2.16604 -0.00580 0.00000 -0.01458 -0.01529 2.15075 A17 2.07008 0.00415 0.00000 0.02880 0.02938 2.09946 A18 1.98640 0.00342 0.00000 0.01272 0.01011 1.99651 A19 2.19990 0.00975 0.00000 0.01669 0.01619 2.21608 A20 2.04006 -0.00473 0.00000 -0.00558 -0.00568 2.03438 A21 2.04308 -0.00505 0.00000 -0.01046 -0.01056 2.03252 A22 2.17955 -0.00552 0.00000 -0.01818 -0.01848 2.16107 A23 2.06048 0.00325 0.00000 0.01363 0.01362 2.07410 A24 2.02390 0.00273 0.00000 0.01450 0.01363 2.03753 A25 0.83300 -0.00154 0.00000 -0.01005 -0.01007 0.82293 A26 2.36840 -0.00181 0.00000 -0.03216 -0.03205 2.33635 A27 1.69757 -0.00206 0.00000 -0.00933 -0.00969 1.68788 A28 0.83315 -0.00151 0.00000 -0.00989 -0.00990 0.82325 A29 1.69755 -0.00207 0.00000 -0.00934 -0.00970 1.68785 A30 2.36834 -0.00182 0.00000 -0.03222 -0.03211 2.33623 D1 -2.93041 -0.00546 0.00000 -0.00831 -0.00878 -2.93919 D2 0.23049 -0.00277 0.00000 -0.05000 -0.05024 0.18025 D3 -0.00736 -0.00245 0.00000 0.04960 0.04957 0.04221 D4 -3.12964 0.00024 0.00000 0.00791 0.00811 -3.12154 D5 -1.32485 0.00832 0.00000 -0.05188 -0.05168 -1.37653 D6 2.76608 0.00869 0.00000 0.00552 0.00607 2.77215 D7 0.01510 0.00239 0.00000 -0.08085 -0.08114 -0.06604 D8 1.79746 0.00563 0.00000 -0.01030 -0.01023 1.78724 D9 -0.39479 0.00600 0.00000 0.04710 0.04752 -0.34727 D10 3.13742 -0.00030 0.00000 -0.03928 -0.03969 3.09773 D11 3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14142 D12 -0.94535 -0.00287 0.00000 0.00050 0.00024 -0.94511 D13 1.33662 -0.00110 0.00000 -0.06124 -0.06018 1.27644 D14 -1.33673 0.00110 0.00000 0.06116 0.06010 -1.27663 D15 0.85960 -0.00176 0.00000 0.06174 0.06042 0.92003 D16 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D17 0.94522 0.00287 0.00000 -0.00058 -0.00032 0.94490 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D19 -0.85966 0.00176 0.00000 -0.06174 -0.06042 -0.92008 D20 1.32467 -0.00833 0.00000 0.05169 0.05149 1.37617 D21 -1.79762 -0.00564 0.00000 0.01015 0.01008 -1.78754 D22 -0.01515 -0.00239 0.00000 0.08081 0.08110 0.06595 D23 -3.13744 0.00030 0.00000 0.03928 0.03969 -3.09775 D24 -2.76625 -0.00870 0.00000 -0.00573 -0.00627 -2.77253 D25 0.39464 -0.00601 0.00000 -0.04726 -0.04768 0.34695 D26 0.00737 0.00246 0.00000 -0.04952 -0.04949 -0.04212 D27 2.93033 0.00545 0.00000 0.00828 0.00875 2.93908 D28 3.12963 -0.00024 0.00000 -0.00788 -0.00807 3.12156 D29 -0.23059 0.00276 0.00000 0.04992 0.05017 -0.18043 D30 1.12405 -0.00066 0.00000 0.04490 0.04481 1.16887 D31 -1.99823 0.00203 0.00000 0.00322 0.00335 -1.99488 D32 3.14144 0.00000 0.00000 -0.00017 -0.00017 3.14128 D33 0.84564 0.00500 0.00000 0.01041 0.01043 0.85607 D34 -1.59215 0.00565 0.00000 0.04277 0.04240 -1.54976 D35 1.59203 -0.00565 0.00000 -0.04287 -0.04249 1.54954 D36 -0.70378 -0.00065 0.00000 -0.03229 -0.03189 -0.73567 D37 -3.14157 0.00001 0.00000 0.00007 0.00007 -3.14150 D38 -0.84587 -0.00500 0.00000 -0.01062 -0.01064 -0.85651 D39 3.14151 0.00000 0.00000 -0.00004 -0.00004 3.14147 D40 0.70372 0.00065 0.00000 0.03232 0.03192 0.73564 D41 -1.12419 0.00065 0.00000 -0.04503 -0.04494 -1.16913 D42 1.99807 -0.00205 0.00000 -0.00339 -0.00352 1.99455 Item Value Threshold Converged? Maximum Force 0.032909 0.000450 NO RMS Force 0.005669 0.000300 NO Maximum Displacement 0.120649 0.001800 NO RMS Displacement 0.039401 0.001200 NO Predicted change in Energy= 7.143659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163225 0.201306 0.225279 2 6 0 1.374151 -0.439606 -0.703406 3 6 0 0.521470 0.151577 -1.623508 4 6 0 -0.521825 -0.151688 1.623782 5 6 0 -1.374155 0.439608 0.703515 6 6 0 -2.162892 -0.201194 -0.225592 7 1 0 2.914011 -0.364926 0.747242 8 1 0 1.441260 -1.515987 -0.730151 9 1 0 -1.441270 1.515985 0.730372 10 1 0 -2.175836 -1.266611 -0.366308 11 1 0 -2.913582 0.365074 -0.747655 12 1 0 2.176212 1.266741 0.365871 13 1 0 0.217827 -0.385387 -2.504928 14 1 0 0.343083 1.212078 -1.665640 15 1 0 -0.343461 -1.212197 1.665863 16 1 0 -0.218214 0.385227 2.505242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376904 0.000000 3 C 2.473025 1.386777 0.000000 4 C 3.047935 3.015531 3.424226 0.000000 5 C 3.577507 3.210238 3.015193 1.386719 0.000000 6 C 4.368133 3.577125 3.047034 2.473001 1.376943 7 H 1.075520 2.116867 3.407563 3.552290 4.363205 8 H 2.093604 1.078802 2.103538 3.354998 3.715684 9 H 3.869869 3.715731 3.354804 2.103496 1.078802 10 H 4.618681 3.660599 3.296554 2.817670 2.167578 11 H 5.171788 4.362811 3.551377 3.407529 2.116904 12 H 1.074749 2.167550 2.817693 3.297526 3.661046 13 H 3.403354 2.141380 1.075839 4.200946 3.675477 14 H 2.812499 2.171878 1.076224 3.664454 3.026304 15 H 3.218191 3.026636 3.664417 1.076227 2.171843 16 H 3.302017 3.675786 4.200989 1.075839 2.141350 6 7 8 9 10 6 C 0.000000 7 H 5.171863 0.000000 8 H 3.869519 2.382567 0.000000 9 H 2.093636 4.744111 4.431136 0.000000 10 H 1.074747 5.287681 3.643893 3.079795 0.000000 11 H 1.075521 6.060401 4.743769 2.382616 1.830872 12 H 4.618710 1.830882 3.079771 3.644333 5.088642 13 H 3.301079 4.224504 2.434107 4.103046 3.328644 14 H 3.217296 3.862462 3.086012 3.002858 3.765251 15 H 2.812482 3.488963 3.003066 3.085986 2.736837 16 H 3.403398 3.669351 4.103199 2.434060 3.847941 11 12 13 14 15 11 H 0.000000 12 H 5.287621 0.000000 13 H 3.668368 3.847893 0.000000 14 H 3.487976 2.736857 1.808863 0.000000 15 H 3.862431 3.766147 4.288841 4.177005 0.000000 16 H 4.224541 3.329753 5.087808 4.288939 1.808869 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 -2.041674 0.746749 0.211565 2 6 0 -1.510469 -0.366119 -0.400978 3 6 0 -0.893943 -1.443807 0.216789 4 6 0 0.894343 1.443971 -0.216913 5 6 0 1.510490 0.366211 0.400975 6 6 0 2.041269 -0.746980 -0.211439 7 1 0 -2.654642 1.414570 -0.367251 8 1 0 -1.600836 -0.412739 -1.474977 9 1 0 1.600890 0.412938 1.474968 10 1 0 2.001370 -0.923062 -1.270912 11 1 0 2.654120 -1.414875 0.367419 12 1 0 -2.001846 0.922720 1.271062 13 1 0 -0.820656 -2.390278 -0.289424 14 1 0 -0.712429 -1.491355 1.276529 15 1 0 0.712838 1.491464 -1.276660 16 1 0 0.821096 2.390472 0.289249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7660248 2.2832126 1.7276221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 210.7478436838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.530140042 A.U. after 11 cycles Convg = 0.5104D-08 -V/T = 2.0032 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 -0.028050335 -0.007825283 0.010148745 2 6 -0.000014810 0.008767587 -0.016091223 3 6 -0.007957683 -0.004355826 -0.000160546 4 6 0.007885820 0.004373230 0.000152011 5 6 0.000055201 -0.008769444 0.016160344 6 6 0.028073221 0.007805747 -0.010207639 7 1 -0.005007216 0.001920036 0.004738020 8 1 0.004159053 0.002250882 -0.003698419 9 1 -0.004162061 -0.002251088 0.003696462 10 1 0.000775294 0.002121330 0.005240926 11 1 0.005010051 -0.001917568 -0.004736839 12 1 -0.000780463 -0.002122618 -0.005234338 13 1 -0.003597158 -0.002518405 0.005992720 14 1 0.005533459 -0.002160835 0.003327419 15 1 -0.005527827 0.002161288 -0.003331706 16 1 0.003605454 0.002520967 -0.005995938 ------------------------------------------------------------------- Cartesian Forces: Max 0.028073221 RMS 0.008145287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031250860 RMS 0.004684983 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00207 0.00470 0.01121 0.02154 0.02196 Eigenvalues --- 0.02249 0.02296 0.02362 0.02882 0.03080 Eigenvalues --- 0.03128 0.03154 0.03864 0.04036 0.06065 Eigenvalues --- 0.06808 0.08624 0.09581 0.09992 0.10861 Eigenvalues --- 0.11700 0.12209 0.13697 0.14004 0.15996 Eigenvalues --- 0.16002 0.17191 0.22033 0.34534 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34697 0.34840 0.34972 0.43442 0.46147 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D5 D20 D7 1 0.80830 0.30586 -0.16238 0.16167 -0.15855 D22 D3 D26 A10 A15 1 0.15844 0.11326 -0.11295 -0.09892 -0.09880 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03701 -0.00280 -0.03341 -0.00207 2 R2 0.00006 -0.00352 -0.00002 0.00470 3 R3 -0.00042 0.00319 0.00000 0.01121 4 R4 -0.03851 -0.00787 -0.00008 0.02154 5 R5 -0.00124 0.00375 0.00834 0.02196 6 R6 0.65638 0.30586 0.00744 0.02249 7 R7 -0.00368 -0.00453 -0.00001 0.02296 8 R8 -0.00328 0.00342 0.00788 0.02362 9 R9 -0.03852 -0.00809 0.00655 0.02882 10 R10 -0.00328 0.00343 0.00010 0.03080 11 R11 -0.00368 -0.00453 -0.00008 0.03128 12 R12 0.03700 -0.00265 -0.00342 0.03154 13 R13 -0.00124 0.00375 -0.00426 0.03864 14 R14 -0.00042 0.00319 0.00003 0.04036 15 R15 0.00006 -0.00352 -0.00006 0.06065 16 R16 -0.62513 0.80830 -0.00944 0.06808 17 A1 0.00163 -0.00791 -0.00614 0.08624 18 A2 0.00051 -0.00542 0.00000 0.09581 19 A3 -0.00884 0.02386 0.00000 0.09992 20 A4 0.01696 -0.00449 -0.00602 0.10861 21 A5 -0.01502 -0.00247 0.00001 0.11700 22 A6 -0.00195 0.00538 -0.00533 0.12209 23 A7 -0.10253 0.05699 -0.00861 0.13697 24 A8 0.00685 0.01178 -0.00002 0.14004 25 A9 0.00154 -0.00736 0.00000 0.15996 26 A10 0.03785 -0.09892 -0.00043 0.16002 27 A11 -0.01040 -0.03453 0.00006 0.17191 28 A12 0.01384 0.01884 0.01079 0.22033 29 A13 -0.10254 0.05645 -0.00657 0.34534 30 A14 -0.01038 -0.03461 -0.00001 0.34593 31 A15 0.03785 -0.09880 0.00000 0.34593 32 A16 0.00153 -0.00729 0.00021 0.34593 33 A17 0.00685 0.01182 0.00020 0.34613 34 A18 0.01384 0.01888 0.00000 0.34613 35 A19 0.01699 -0.00451 0.00008 0.34613 36 A20 -0.00196 0.00540 -0.00225 0.34697 37 A21 -0.01504 -0.00247 0.00000 0.34840 38 A22 0.00049 -0.00545 -0.00443 0.34972 39 A23 0.00165 -0.00789 0.00026 0.43442 40 A24 -0.00885 0.02382 0.01026 0.46147 41 A25 0.07490 -0.03053 0.00002 0.48314 42 A26 -0.02799 -0.05017 0.00005 0.48314 43 A27 0.00056 0.00555 0.000001000.00000 44 A28 0.07492 -0.02982 0.000001000.00000 45 A29 0.00057 0.00551 0.000001000.00000 46 A30 -0.02800 -0.05041 0.000001000.00000 47 D1 0.04604 0.03105 0.000001000.00000 48 D2 0.04562 -0.05808 0.000001000.00000 49 D3 -0.00566 0.11326 0.000001000.00000 50 D4 -0.00608 0.02413 0.000001000.00000 51 D5 0.08246 -0.16238 0.000001000.00000 52 D6 0.07471 -0.06099 0.000001000.00000 53 D7 -0.01772 -0.15855 0.000001000.00000 54 D8 0.08303 -0.07307 0.000001000.00000 55 D9 0.07528 0.02831 0.000001000.00000 56 D10 -0.01715 -0.06925 0.000001000.00000 57 D11 -0.00004 -0.00026 0.000001000.00000 58 D12 0.03939 -0.00451 0.000001000.00000 59 D13 0.07652 -0.08793 0.000001000.00000 60 D14 -0.07655 0.08775 0.000001000.00000 61 D15 -0.03713 0.08350 0.000001000.00000 62 D16 0.00000 0.00008 0.000001000.00000 63 D17 -0.03942 0.00428 0.000001000.00000 64 D18 0.00000 0.00003 0.000001000.00000 65 D19 0.03713 -0.08339 0.000001000.00000 66 D20 -0.08249 0.16167 0.000001000.00000 67 D21 -0.08305 0.07252 0.000001000.00000 68 D22 0.01773 0.15844 0.000001000.00000 69 D23 0.01717 0.06929 0.000001000.00000 70 D24 -0.07472 0.06021 0.000001000.00000 71 D25 -0.07529 -0.02894 0.000001000.00000 72 D26 0.00565 -0.11295 0.000001000.00000 73 D27 -0.04606 -0.03123 0.000001000.00000 74 D28 0.00607 -0.02397 0.000001000.00000 75 D29 -0.04564 0.05775 0.000001000.00000 76 D30 0.08331 0.09446 0.000001000.00000 77 D31 0.08288 0.00533 0.000001000.00000 78 D32 0.00001 -0.00058 0.000001000.00000 79 D33 0.04848 -0.00549 0.000001000.00000 80 D34 0.09866 0.00399 0.000001000.00000 81 D35 -0.09864 -0.00426 0.000001000.00000 82 D36 -0.05018 -0.00916 0.000001000.00000 83 D37 0.00000 0.00031 0.000001000.00000 84 D38 -0.04847 0.00480 0.000001000.00000 85 D39 0.00000 -0.00011 0.000001000.00000 86 D40 0.05018 0.00937 0.000001000.00000 87 D41 -0.08330 -0.09496 0.000001000.00000 88 D42 -0.08288 -0.00598 0.000001000.00000 RFO step: Lambda0=3.239650387D-02 Lambda=-1.07769618D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03930597 RMS(Int)= 0.00277152 Iteration 2 RMS(Cart)= 0.00401344 RMS(Int)= 0.00054442 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00054442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60197 0.00563 0.00000 0.00295 0.00249 2.60446 R2 2.03244 -0.00221 0.00000 -0.00388 -0.00388 2.02856 R3 2.03098 -0.00280 0.00000 -0.00124 -0.00124 2.02974 R4 2.62063 -0.00458 0.00000 -0.00679 -0.00732 2.61331 R5 2.03864 -0.00190 0.00000 0.00010 0.00010 2.03874 R6 6.47085 -0.00607 0.00000 0.16174 0.16200 6.63285 R7 2.03304 -0.00264 0.00000 -0.00474 -0.00474 2.02830 R8 2.03377 -0.00318 0.00000 -0.00163 -0.00163 2.03214 R9 2.62052 -0.00463 0.00000 -0.00693 -0.00745 2.61307 R10 2.03377 -0.00318 0.00000 -0.00162 -0.00162 2.03215 R11 2.03304 -0.00264 0.00000 -0.00474 -0.00474 2.02830 R12 2.60205 0.00566 0.00000 0.00304 0.00258 2.60462 R13 2.03864 -0.00190 0.00000 0.00010 0.00010 2.03874 R14 2.03098 -0.00280 0.00000 -0.00124 -0.00124 2.02973 R15 2.03244 -0.00221 0.00000 -0.00388 -0.00388 2.02856 R16 8.25457 -0.03125 0.00000 0.22602 0.22643 8.48101 A1 2.07410 0.00190 0.00000 0.00958 0.00983 2.08392 A2 2.16108 -0.00353 0.00000 -0.01468 -0.01496 2.14612 A3 2.03755 0.00177 0.00000 0.01128 0.01047 2.04803 A4 2.21609 0.00575 0.00000 0.00692 0.00650 2.22259 A5 2.03253 -0.00284 0.00000 -0.00533 -0.00533 2.02720 A6 2.03437 -0.00285 0.00000 -0.00217 -0.00217 2.03220 A7 1.07058 -0.00367 0.00000 0.01084 0.01066 1.08124 A8 2.09942 0.00204 0.00000 0.01735 0.01790 2.11732 A9 2.15072 -0.00398 0.00000 -0.01259 -0.01316 2.13756 A10 2.27412 0.00106 0.00000 -0.05300 -0.05309 2.22103 A11 1.64476 -0.00264 0.00000 -0.02521 -0.02583 1.61893 A12 1.99650 0.00289 0.00000 0.01467 0.01232 2.00882 A13 1.07033 -0.00370 0.00000 0.01048 0.01029 1.08063 A14 1.64472 -0.00264 0.00000 -0.02529 -0.02590 1.61882 A15 2.27418 0.00107 0.00000 -0.05294 -0.05302 2.22116 A16 2.15075 -0.00399 0.00000 -0.01251 -0.01309 2.13766 A17 2.09946 0.00205 0.00000 0.01735 0.01787 2.11733 A18 1.99651 0.00289 0.00000 0.01470 0.01234 2.00885 A19 2.21608 0.00574 0.00000 0.00692 0.00650 2.22258 A20 2.03438 -0.00284 0.00000 -0.00216 -0.00216 2.03222 A21 2.03252 -0.00284 0.00000 -0.00533 -0.00533 2.02719 A22 2.16107 -0.00352 0.00000 -0.01474 -0.01501 2.14605 A23 2.07410 0.00188 0.00000 0.00964 0.00991 2.08401 A24 2.03753 0.00178 0.00000 0.01124 0.01042 2.04796 A25 0.82293 -0.00006 0.00000 -0.00454 -0.00480 0.81813 A26 2.33635 -0.00145 0.00000 -0.03556 -0.03539 2.30096 A27 1.68788 -0.00142 0.00000 -0.00373 -0.00395 1.68393 A28 0.82325 -0.00003 0.00000 -0.00407 -0.00432 0.81894 A29 1.68785 -0.00142 0.00000 -0.00373 -0.00395 1.68390 A30 2.33623 -0.00147 0.00000 -0.03574 -0.03557 2.30066 D1 -2.93919 -0.00470 0.00000 -0.01738 -0.01793 -2.95713 D2 0.18025 -0.00179 0.00000 -0.05018 -0.05048 0.12977 D3 0.04221 -0.00340 0.00000 0.03077 0.03079 0.07300 D4 -3.12154 -0.00050 0.00000 -0.00203 -0.00175 -3.12328 D5 -1.37653 0.00720 0.00000 -0.04587 -0.04559 -1.42212 D6 2.77215 0.00777 0.00000 0.01831 0.01887 2.79102 D7 -0.06604 0.00341 0.00000 -0.06307 -0.06332 -0.12936 D8 1.78724 0.00429 0.00000 -0.01300 -0.01294 1.77430 D9 -0.34727 0.00486 0.00000 0.05118 0.05153 -0.29574 D10 3.09773 0.00050 0.00000 -0.03021 -0.03067 3.06706 D11 3.14142 0.00000 0.00000 -0.00026 -0.00026 3.14117 D12 -0.94511 -0.00194 0.00000 -0.00248 -0.00281 -0.94792 D13 1.27644 0.00023 0.00000 -0.04785 -0.04687 1.22957 D14 -1.27663 -0.00023 0.00000 0.04759 0.04660 -1.23002 D15 0.92003 -0.00217 0.00000 0.04537 0.04405 0.96407 D16 3.14157 0.00001 0.00000 0.00000 -0.00001 3.14157 D17 0.94490 0.00194 0.00000 0.00223 0.00256 0.94746 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D19 -0.92008 0.00218 0.00000 -0.04537 -0.04405 -0.96413 D20 1.37617 -0.00722 0.00000 0.04531 0.04504 1.42121 D21 -1.78754 -0.00431 0.00000 0.01257 0.01251 -1.77503 D22 0.06595 -0.00341 0.00000 0.06298 0.06323 0.12918 D23 -3.09775 -0.00050 0.00000 0.03024 0.03070 -3.06705 D24 -2.77253 -0.00779 0.00000 -0.01894 -0.01950 -2.79203 D25 0.34695 -0.00488 0.00000 -0.05168 -0.05203 0.29492 D26 -0.04212 0.00341 0.00000 -0.03053 -0.03056 -0.07268 D27 2.93908 0.00468 0.00000 0.01724 0.01780 2.95687 D28 3.12156 0.00050 0.00000 0.00215 0.00186 3.12342 D29 -0.18043 0.00178 0.00000 0.04991 0.05021 -0.13021 D30 1.16887 -0.00129 0.00000 0.03843 0.03815 1.20701 D31 -1.99488 0.00161 0.00000 0.00563 0.00560 -1.98927 D32 3.14128 0.00000 0.00000 -0.00050 -0.00050 3.14078 D33 0.85607 0.00369 0.00000 0.01493 0.01495 0.87103 D34 -1.54976 0.00442 0.00000 0.04405 0.04355 -1.50621 D35 1.54954 -0.00441 0.00000 -0.04439 -0.04389 1.50565 D36 -0.73567 -0.00072 0.00000 -0.02896 -0.02843 -0.76410 D37 -3.14150 0.00001 0.00000 0.00017 0.00016 -3.14134 D38 -0.85651 -0.00369 0.00000 -0.01553 -0.01556 -0.87207 D39 3.14147 0.00000 0.00000 -0.00011 -0.00010 3.14137 D40 0.73564 0.00073 0.00000 0.02902 0.02849 0.76413 D41 -1.16913 0.00128 0.00000 -0.03882 -0.03853 -1.20766 D42 1.99455 -0.00163 0.00000 -0.00614 -0.00612 1.98844 Item Value Threshold Converged? Maximum Force 0.031251 0.000450 NO RMS Force 0.004685 0.000300 NO Maximum Displacement 0.118932 0.001800 NO RMS Displacement 0.042550 0.001200 NO Predicted change in Energy= 7.677087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226161 0.206404 0.196855 2 6 0 1.416458 -0.430059 -0.718998 3 6 0 0.578409 0.157637 -1.648895 4 6 0 -0.579292 -0.157941 1.649575 5 6 0 -1.416474 0.430058 0.719280 6 6 0 -2.225350 -0.206101 -0.197644 7 1 0 2.952363 -0.363994 0.744225 8 1 0 1.480219 -1.506768 -0.742647 9 1 0 -1.480225 1.506763 0.743224 10 1 0 -2.237418 -1.272479 -0.325545 11 1 0 -2.951294 0.364364 -0.745284 12 1 0 2.238278 1.272811 0.324520 13 1 0 0.237038 -0.381796 -2.511749 14 1 0 0.390067 1.216192 -1.668785 15 1 0 -0.390943 -1.216501 1.669335 16 1 0 -0.237995 0.381409 2.512511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378220 0.000000 3 C 2.474724 1.382903 0.000000 4 C 3.180206 3.109212 3.509952 0.000000 5 C 3.686698 3.291496 3.108380 1.382775 0.000000 6 C 4.487955 3.685747 3.177971 2.474681 1.378306 7 H 1.073469 2.122355 3.410979 3.651671 4.440482 8 H 2.091424 1.078855 2.098760 3.432731 3.778804 9 H 3.965697 3.778907 3.432252 2.098664 1.078856 10 H 4.731124 3.770316 3.424233 2.809390 2.159685 11 H 5.264848 4.439488 3.649392 3.410945 2.122483 12 H 1.074090 2.159649 2.809474 3.426590 3.771377 13 H 3.411617 2.146466 1.073331 4.246542 3.719242 14 H 2.805624 2.160026 1.075363 3.720136 3.095876 15 H 3.322963 3.096663 3.720020 1.075367 2.159971 16 H 3.385994 3.719993 4.246633 1.073332 2.146360 6 7 8 9 10 6 C 0.000000 7 H 5.265051 0.000000 8 H 3.964846 2.384099 0.000000 9 H 2.091494 4.811192 4.478104 0.000000 10 H 1.074088 5.376205 3.748291 3.072425 0.000000 11 H 1.073469 6.132072 4.810349 2.384277 1.834409 12 H 4.731153 1.834449 3.072387 3.749308 5.189696 13 H 3.383682 4.239655 2.437372 4.136484 3.419903 14 H 3.320780 3.858104 3.075821 3.065977 3.860240 15 H 2.805631 3.572154 3.066457 3.075773 2.718850 16 H 3.411699 3.723015 4.136850 2.437198 3.845465 11 12 13 14 15 11 H 0.000000 12 H 5.376004 0.000000 13 H 3.720567 3.845401 0.000000 14 H 3.569757 2.718888 1.813167 0.000000 15 H 3.858098 3.862383 4.309589 4.203690 0.000000 16 H 4.239754 3.422547 5.104051 4.309822 1.813190 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 -2.097079 0.772395 0.207000 2 6 0 -1.558854 -0.339885 -0.403441 3 6 0 -0.983552 -1.437652 0.210038 4 6 0 0.984549 1.438040 -0.210364 5 6 0 1.558915 0.340122 0.403433 6 6 0 2.096067 -0.772968 -0.206669 7 1 0 -2.663121 1.472386 -0.377761 8 1 0 -1.638286 -0.377355 -1.478715 9 1 0 1.638414 0.377881 1.478694 10 1 0 2.063020 -0.930424 -1.268640 11 1 0 2.661791 -1.473151 0.378168 12 1 0 -2.064140 0.929637 1.269008 13 1 0 -0.882920 -2.374699 -0.303631 14 1 0 -0.795250 -1.474998 1.268127 15 1 0 0.796206 1.475263 -1.268454 16 1 0 0.884009 2.375146 0.303219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7621270 2.1444614 1.6458170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 208.6010762573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.522528994 A.U. after 12 cycles Convg = 0.4709D-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 -0.031453246 -0.005940354 0.009277122 2 6 0.004670802 0.003440606 -0.014856859 3 6 -0.010601455 -0.000489256 0.003488246 4 6 0.010461037 0.000537330 -0.003511077 5 6 -0.004582326 -0.003440454 0.014993692 6 6 0.031487628 0.005883867 -0.009387952 7 1 -0.003351145 0.001621910 0.003693469 8 1 0.003403847 0.001841850 -0.003084728 9 1 -0.003410448 -0.001842388 0.003081256 10 1 -0.000627020 0.001523227 0.004117727 11 1 0.003360736 -0.001610833 -0.003688798 12 1 0.000620470 -0.001524560 -0.004111467 13 1 -0.002510231 -0.003055842 0.004768609 14 1 0.005388279 -0.001351239 0.001094993 15 1 -0.005383098 0.001350847 -0.001103004 16 1 0.002526170 0.003055290 -0.004771230 ------------------------------------------------------------------- Cartesian Forces: Max 0.031487628 RMS 0.008251250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029386084 RMS 0.004094247 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00273 0.00459 0.01154 0.02192 0.02251 Eigenvalues --- 0.02270 0.02298 0.02370 0.02888 0.03199 Eigenvalues --- 0.03282 0.03326 0.03951 0.04268 0.05945 Eigenvalues --- 0.06806 0.08604 0.09394 0.09891 0.10920 Eigenvalues --- 0.11734 0.12183 0.13732 0.14014 0.15976 Eigenvalues --- 0.15985 0.17192 0.21974 0.34537 0.34593 Eigenvalues --- 0.34593 0.34593 0.34613 0.34613 0.34613 Eigenvalues --- 0.34697 0.34840 0.34968 0.43799 0.46209 Eigenvalues --- 0.48314 0.483141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 D5 D20 D7 1 0.80919 0.36546 -0.14713 0.14518 -0.13233 D22 A10 A15 D3 D26 1 0.13209 -0.11957 -0.11924 0.08906 -0.08819 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 0.8196 Tangent TS vect // Eig F Eigenval 1 R1 0.03704 0.00466 0.01343 0.02192 2 R2 -0.00021 0.00227 -0.00006 0.00459 3 R3 -0.00053 -0.00191 0.00000 0.01154 4 R4 -0.03876 0.00731 -0.03137 -0.00273 5 R5 -0.00125 -0.00233 -0.00074 0.02251 6 R6 0.66652 0.66400 -0.00007 0.02270 7 R7 -0.00401 0.00183 -0.00002 0.02298 8 R8 -0.00342 -0.00322 -0.00117 0.02370 9 R9 -0.03880 0.00715 0.00628 0.02888 10 R10 -0.00342 -0.00321 -0.00012 0.03199 11 R11 -0.00401 0.00184 0.00000 0.03282 12 R12 0.03701 0.00479 -0.00115 0.03326 13 R13 -0.00125 -0.00233 0.00510 0.03951 14 R14 -0.00053 -0.00191 0.00005 0.04268 15 R15 -0.00021 0.00226 -0.00010 0.05945 16 R16 -0.61122 -0.32916 -0.00595 0.06806 17 A1 0.00478 0.05698 -0.00608 0.08604 18 A2 -0.00017 0.00177 -0.00001 0.09394 19 A3 -0.00900 -0.05066 0.00000 0.09891 20 A4 0.01762 0.01244 -0.00482 0.10920 21 A5 -0.01621 -0.00675 0.00002 0.11734 22 A6 -0.00150 -0.00837 -0.00318 0.12183 23 A7 -0.10439 -0.06543 -0.00448 0.13732 24 A8 0.00320 0.01355 -0.00002 0.14014 25 A9 -0.00129 0.02158 -0.00001 0.15976 26 A10 0.03797 -0.04602 -0.00018 0.15985 27 A11 -0.01208 -0.01008 0.00015 0.17192 28 A12 0.01527 -0.00493 0.00651 0.21974 29 A13 -0.10444 -0.06613 -0.00402 0.34537 30 A14 -0.01204 -0.01039 -0.00005 0.34593 31 A15 0.03796 -0.04611 0.00000 0.34593 32 A16 -0.00131 0.02207 -0.00016 0.34593 33 A17 0.00318 0.01326 0.00011 0.34613 34 A18 0.01525 -0.00494 0.00000 0.34613 35 A19 0.01771 0.01263 0.00006 0.34613 36 A20 -0.00155 -0.00847 -0.00168 0.34697 37 A21 -0.01626 -0.00686 0.00000 0.34840 38 A22 -0.00022 0.00082 -0.00346 0.34968 39 A23 0.00483 0.05660 0.00127 0.43799 40 A24 -0.00903 -0.04988 0.00641 0.46209 41 A25 0.07674 0.07438 0.00011 0.48314 42 A26 -0.03266 -0.07267 0.00000 0.48314 43 A27 0.00067 -0.01788 0.000001000.00000 44 A28 0.07680 0.07537 0.000001000.00000 45 A29 0.00069 -0.01654 0.000001000.00000 46 A30 -0.03271 -0.07204 0.000001000.00000 47 D1 0.04524 -0.07051 0.000001000.00000 48 D2 0.04278 -0.13218 0.000001000.00000 49 D3 -0.00299 0.01424 0.000001000.00000 50 D4 -0.00544 -0.04743 0.000001000.00000 51 D5 0.07972 0.05736 0.000001000.00000 52 D6 0.07695 0.14275 0.000001000.00000 53 D7 -0.02115 -0.02583 0.000001000.00000 54 D8 0.08258 0.11914 0.000001000.00000 55 D9 0.07981 0.20453 0.000001000.00000 56 D10 -0.01829 0.03594 0.000001000.00000 57 D11 -0.00009 -0.00036 0.000001000.00000 58 D12 0.03975 0.05359 0.000001000.00000 59 D13 0.07160 0.00973 0.000001000.00000 60 D14 -0.07168 -0.00970 0.000001000.00000 61 D15 -0.03184 0.04424 0.000001000.00000 62 D16 0.00001 0.00038 0.000001000.00000 63 D17 -0.03983 -0.05321 0.000001000.00000 64 D18 0.00000 0.00074 0.000001000.00000 65 D19 0.03185 -0.04312 0.000001000.00000 66 D20 -0.07979 -0.05842 0.000001000.00000 67 D21 -0.08263 -0.12078 0.000001000.00000 68 D22 0.02116 0.02624 0.000001000.00000 69 D23 0.01831 -0.03611 0.000001000.00000 70 D24 -0.07700 -0.14412 0.000001000.00000 71 D25 -0.07984 -0.20647 0.000001000.00000 72 D26 0.00300 -0.01018 0.000001000.00000 73 D27 -0.04527 0.06840 0.000001000.00000 74 D28 0.00544 0.05206 0.000001000.00000 75 D29 -0.04283 0.13064 0.000001000.00000 76 D30 0.08691 0.06562 0.000001000.00000 77 D31 0.08446 0.00395 0.000001000.00000 78 D32 0.00002 -0.00087 0.000001000.00000 79 D33 0.05009 0.02731 0.000001000.00000 80 D34 0.10066 0.21616 0.000001000.00000 81 D35 -0.10065 -0.21859 0.000001000.00000 82 D36 -0.05057 -0.19040 0.000001000.00000 83 D37 0.00000 -0.00156 0.000001000.00000 84 D38 -0.05008 -0.02559 0.000001000.00000 85 D39 -0.00001 0.00259 0.000001000.00000 86 D40 0.05056 0.19144 0.000001000.00000 87 D41 -0.08690 -0.06622 0.000001000.00000 88 D42 -0.08446 -0.00398 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60446 0.00399 0.00000 0.00000 0.00000 2.60446 R2 2.02856 -0.00125 0.00000 0.00000 0.00000 2.02856 R3 2.02974 -0.00200 0.00000 0.00000 0.00000 2.02974 R4 2.61331 -0.00226 0.00000 0.00000 0.00000 2.61331 R5 2.03874 -0.00157 0.00000 0.00000 0.00000 2.03874 R6 6.63285 -0.00602 0.00000 0.00000 0.00000 6.63285 R7 2.02830 -0.00150 0.00000 0.00000 0.00000 2.02830 R8 2.03214 -0.00229 0.00000 0.00000 0.00000 2.03214 R9 2.61307 -0.00238 0.00000 0.00000 0.00000 2.61307 R10 2.03215 -0.00229 0.00000 0.00000 0.00000 2.03215 R11 2.02830 -0.00150 0.00000 0.00000 0.00000 2.02830 R12 2.60462 0.00407 0.00000 0.00000 0.00000 2.60462 R13 2.03874 -0.00157 0.00000 0.00000 0.00000 2.03874 R14 2.02973 -0.00200 0.00000 0.00000 0.00000 2.02973 R15 2.02856 -0.00125 0.00000 0.00000 0.00000 2.02856 R16 8.48101 -0.02939 0.00000 0.00000 0.00000 8.48101 A1 2.08392 0.00122 0.00000 0.00000 0.00000 2.08392 A2 2.14612 -0.00206 0.00000 0.00000 0.00000 2.14612 A3 2.04803 0.00085 0.00000 0.00000 0.00000 2.04803 A4 2.22259 0.00373 0.00000 0.00000 0.00000 2.22259 A5 2.02720 -0.00170 0.00000 0.00000 0.00000 2.02720 A6 2.03220 -0.00190 0.00000 0.00000 0.00000 2.03220 A7 1.08124 -0.00302 0.00000 0.00000 0.00000 1.08124 A8 2.11732 0.00078 0.00000 0.00000 0.00000 2.11732 A9 2.13756 -0.00244 0.00000 0.00000 0.00000 2.13756 A10 2.22103 0.00090 0.00000 0.00000 0.00000 2.22103 A11 1.61893 -0.00116 0.00000 0.00000 0.00000 1.61893 A12 2.00882 0.00208 0.00000 0.00000 0.00000 2.00882 A13 1.08063 -0.00309 0.00000 0.00000 0.00000 1.08063 A14 1.61882 -0.00116 0.00000 0.00000 0.00000 1.61882 A15 2.22116 0.00093 0.00000 0.00000 0.00000 2.22116 A16 2.13766 -0.00246 0.00000 0.00000 0.00000 2.13766 A17 2.11733 0.00081 0.00000 0.00000 0.00000 2.11733 A18 2.00885 0.00207 0.00000 0.00000 0.00000 2.00885 A19 2.22258 0.00372 0.00000 0.00000 0.00000 2.22258 A20 2.03222 -0.00189 0.00000 0.00000 0.00000 2.03222 A21 2.02719 -0.00169 0.00000 0.00000 0.00000 2.02719 A22 2.14605 -0.00204 0.00000 0.00000 0.00000 2.14605 A23 2.08401 0.00117 0.00000 0.00000 0.00000 2.08401 A24 2.04796 0.00087 0.00000 0.00000 0.00000 2.04796 A25 0.81813 0.00061 0.00000 0.00000 0.00000 0.81813 A26 2.30096 -0.00099 0.00000 0.00000 0.00000 2.30096 A27 1.68393 -0.00075 0.00000 0.00000 0.00000 1.68393 A28 0.81894 0.00069 0.00000 0.00000 0.00000 0.81894 A29 1.68390 -0.00076 0.00000 0.00000 0.00000 1.68390 A30 2.30066 -0.00102 0.00000 0.00000 0.00000 2.30066 D1 -2.95713 -0.00398 0.00000 0.00000 0.00000 -2.95713 D2 0.12977 -0.00086 0.00000 0.00000 0.00000 0.12977 D3 0.07300 -0.00388 0.00000 0.00000 0.00000 0.07300 D4 -3.12328 -0.00076 0.00000 0.00000 0.00000 -3.12328 D5 -1.42212 0.00653 0.00000 0.00000 0.00000 -1.42212 D6 2.79102 0.00688 0.00000 0.00000 0.00000 2.79102 D7 -0.12936 0.00425 0.00000 0.00000 0.00000 -0.12936 D8 1.77430 0.00339 0.00000 0.00000 0.00000 1.77430 D9 -0.29574 0.00374 0.00000 0.00000 0.00000 -0.29574 D10 3.06706 0.00111 0.00000 0.00000 0.00000 3.06706 D11 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D12 -0.94792 -0.00117 0.00000 0.00000 0.00000 -0.94792 D13 1.22957 0.00113 0.00000 0.00000 0.00000 1.22957 D14 -1.23002 -0.00113 0.00000 0.00000 0.00000 -1.23002 D15 0.96407 -0.00230 0.00000 0.00000 0.00000 0.96407 D16 3.14157 0.00001 0.00000 0.00000 0.00000 3.14157 D17 0.94746 0.00117 0.00000 0.00000 0.00000 0.94746 D18 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D19 -0.96413 0.00231 0.00000 0.00000 0.00000 -0.96413 D20 1.42121 -0.00657 0.00000 0.00000 0.00000 1.42121 D21 -1.77503 -0.00343 0.00000 0.00000 0.00000 -1.77503 D22 0.12918 -0.00424 0.00000 0.00000 0.00000 0.12918 D23 -3.06705 -0.00110 0.00000 0.00000 0.00000 -3.06705 D24 -2.79203 -0.00692 0.00000 0.00000 0.00000 -2.79203 D25 0.29492 -0.00378 0.00000 0.00000 0.00000 0.29492 D26 -0.07268 0.00389 0.00000 0.00000 0.00000 -0.07268 D27 2.95687 0.00395 0.00000 0.00000 0.00000 2.95687 D28 3.12342 0.00076 0.00000 0.00000 0.00000 3.12342 D29 -0.13021 0.00082 0.00000 0.00000 0.00000 -0.13021 D30 1.20701 -0.00176 0.00000 0.00000 0.00000 1.20701 D31 -1.98927 0.00136 0.00000 0.00000 0.00000 -1.98927 D32 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D33 0.87103 0.00266 0.00000 0.00000 0.00000 0.87103 D34 -1.50621 0.00335 0.00000 0.00000 0.00000 -1.50621 D35 1.50565 -0.00333 0.00000 0.00000 0.00000 1.50565 D36 -0.76410 -0.00067 0.00000 0.00000 0.00000 -0.76410 D37 -3.14134 0.00002 0.00000 0.00000 0.00000 -3.14134 D38 -0.87207 -0.00267 0.00000 0.00000 0.00000 -0.87207 D39 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D40 0.76413 0.00068 0.00000 0.00000 0.00000 0.76413 D41 -1.20766 0.00173 0.00000 0.00000 0.00000 -1.20766 D42 1.98844 -0.00140 0.00000 0.00000 0.00000 1.98844 Item Value Threshold Converged? Maximum Force 0.029386 0.000450 NO RMS Force 0.004094 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.974556D-17 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3782 1.3316 1.5113 -DE/DX = 0.004 ! ! R2 R(1,7) 1.0735 1.0855 1.098 -DE/DX = -0.0012 ! ! R3 R(1,12) 1.0741 1.0869 1.0969 -DE/DX = -0.002 ! ! R4 R(2,3) 1.3829 1.5113 1.3316 -DE/DX = -0.0023 ! ! R5 R(2,8) 1.0789 1.0898 1.0898 -DE/DX = -0.0016 ! ! R6 R(3,4) 3.51 1.5609 5.9739 -DE/DX = -0.006 ! ! R7 R(3,13) 1.0733 1.098 1.0855 -DE/DX = -0.0015 ! ! R8 R(3,14) 1.0754 1.0969 1.0869 -DE/DX = -0.0023 ! ! R9 R(4,5) 1.3828 1.5113 1.3316 -DE/DX = -0.0024 ! ! R10 R(4,15) 1.0754 1.0969 1.0869 -DE/DX = -0.0023 ! ! R11 R(4,16) 1.0733 1.098 1.0855 -DE/DX = -0.0015 ! ! R12 R(5,6) 1.3783 1.3316 1.5113 -DE/DX = 0.0041 ! ! R13 R(5,9) 1.0789 1.0898 1.0898 -DE/DX = -0.0016 ! ! R14 R(6,10) 1.0741 1.0869 1.0969 -DE/DX = -0.002 ! ! R15 R(6,11) 1.0735 1.0855 1.098 -DE/DX = -0.0012 ! ! R16 R(1,6) 4.488 5.9739 1.5609 -DE/DX = -0.0294 ! ! A1 A(2,1,7) 119.4 122.0063 110.1308 -DE/DX = 0.0012 ! ! A2 A(2,1,12) 122.9637 121.5761 109.9146 -DE/DX = -0.0021 ! ! A3 A(7,1,12) 117.3432 116.417 107.793 -DE/DX = 0.0009 ! ! A4 A(1,2,3) 127.3451 124.7657 124.7657 -DE/DX = 0.0037 ! ! A5 A(1,2,8) 116.1502 119.7553 115.465 -DE/DX = -0.0017 ! ! A6 A(3,2,8) 116.4363 115.465 119.7553 -DE/DX = -0.0019 ! ! A7 A(2,3,4) 61.9503 111.5046 29.2992 -DE/DX = -0.003 ! ! A8 A(2,3,13) 121.3135 110.1308 122.0064 -DE/DX = 0.0008 ! ! A9 A(2,3,14) 122.4732 109.9145 121.576 -DE/DX = -0.0024 ! ! A10 A(4,3,13) 127.2559 108.0814 145.9989 -DE/DX = 0.0009 ! ! A11 A(4,3,14) 92.758 109.3239 95.1172 -DE/DX = -0.0012 ! ! A12 A(13,3,14) 115.0969 107.7929 116.4169 -DE/DX = 0.0021 ! ! A13 A(3,4,5) 61.9153 111.5046 29.2979 -DE/DX = -0.0031 ! ! A14 A(3,4,15) 92.7514 109.3237 95.1177 -DE/DX = -0.0012 ! ! A15 A(3,4,16) 127.2632 108.0815 145.9991 -DE/DX = 0.0009 ! ! A16 A(5,4,15) 122.4789 109.9146 121.5761 -DE/DX = -0.0025 ! ! A17 A(5,4,16) 121.3143 110.1308 122.0063 -DE/DX = 0.0008 ! ! A18 A(15,4,16) 115.0988 107.793 116.417 -DE/DX = 0.0021 ! ! A19 A(4,5,6) 127.3446 124.7657 124.7657 -DE/DX = 0.0037 ! ! A20 A(4,5,9) 116.4379 115.465 119.7553 -DE/DX = -0.0019 ! ! A21 A(6,5,9) 116.1497 119.7553 115.465 -DE/DX = -0.0017 ! ! A22 A(5,6,10) 122.9597 121.576 109.9145 -DE/DX = -0.002 ! ! A23 A(5,6,11) 119.4049 122.0064 110.1308 -DE/DX = 0.0012 ! ! A24 A(10,6,11) 117.3394 116.4169 107.7929 -DE/DX = 0.0009 ! ! A25 A(2,1,6) 46.8754 29.2979 111.5046 -DE/DX = 0.0006 ! ! A26 A(6,1,7) 131.8351 145.9991 108.0815 -DE/DX = -0.001 ! ! A27 A(6,1,12) 96.4821 95.1177 109.3237 -DE/DX = -0.0007 ! ! A28 A(1,6,5) 46.9217 29.2992 111.5046 -DE/DX = 0.0007 ! ! A29 A(1,6,10) 96.4805 95.1172 109.3239 -DE/DX = -0.0008 ! ! A30 A(1,6,11) 131.8181 145.9989 108.0814 -DE/DX = -0.001 ! ! D1 D(7,1,2,3) -169.4309 178.972 -125.4133 -DE/DX = -0.004 ! ! D2 D(7,1,2,8) 7.4354 0.3951 55.9555 -DE/DX = -0.0009 ! ! D3 D(12,1,2,3) 4.1827 -1.3421 -6.7959 -DE/DX = -0.0039 ! ! D4 D(12,1,2,8) -178.951 -179.9191 174.5729 -DE/DX = -0.0008 ! ! D5 D(1,2,3,4) -81.4814 -114.609 -26.8512 -DE/DX = 0.0065 ! ! D6 D(1,2,3,13) 159.9136 125.4096 -178.9715 -DE/DX = 0.0069 ! ! D7 D(1,2,3,14) -7.4117 6.7922 1.3425 -DE/DX = 0.0042 ! ! D8 D(8,2,3,4) 101.66 64.0227 151.7253 -DE/DX = 0.0034 ! ! D9 D(8,2,3,13) -16.9449 -55.9588 -0.395 -DE/DX = 0.0037 ! ! D10 D(8,2,3,14) 175.7297 -174.5761 179.919 -DE/DX = 0.0011 ! ! D11 D(2,3,4,5) 179.9757 179.9997 179.994 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -54.312 -58.2566 -23.839 -DE/DX = -0.0012 ! ! D13 D(2,3,4,16) 70.4493 58.8169 134.8387 -DE/DX = 0.0011 ! ! D14 D(13,3,4,5) -70.4751 -58.8175 -134.8446 -DE/DX = -0.0011 ! ! D15 D(13,3,4,15) 55.2372 62.9262 21.3225 -DE/DX = -0.0023 ! ! D16 D(13,3,4,16) 179.9985 179.9997 -179.9999 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 54.2857 58.2559 23.8297 -DE/DX = 0.0012 ! ! D18 D(14,3,4,15) 179.998 179.9996 179.9967 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -55.2408 -62.9269 -21.3256 -DE/DX = 0.0023 ! ! D20 D(3,4,5,6) 81.4292 114.6051 26.8482 -DE/DX = -0.0066 ! ! D21 D(3,4,5,9) -101.7016 -64.026 -151.7287 -DE/DX = -0.0034 ! ! D22 D(15,4,5,6) 7.4015 -6.7959 -1.3421 -DE/DX = -0.0042 ! ! D23 D(15,4,5,9) -175.7293 174.5729 -179.9191 -DE/DX = -0.0011 ! ! D24 D(16,4,5,6) -159.9714 -125.4133 178.972 -DE/DX = -0.0069 ! ! D25 D(16,4,5,9) 16.8978 55.9555 0.3951 -DE/DX = -0.0038 ! ! D26 D(4,5,6,10) -4.1642 1.3425 6.7922 -DE/DX = 0.0039 ! ! D27 D(4,5,6,11) 169.4165 -178.9715 125.4096 -DE/DX = 0.004 ! ! D28 D(9,5,6,10) 178.9588 179.919 -174.5761 -DE/DX = 0.0008 ! ! D29 D(9,5,6,11) -7.4605 -0.395 -55.9588 -DE/DX = 0.0008 ! ! D30 D(6,1,2,3) 69.1567 26.8482 114.6051 -DE/DX = -0.0018 ! ! D31 D(6,1,2,8) -113.977 -151.7287 -64.026 -DE/DX = 0.0014 ! ! D32 D(2,1,6,5) 179.9533 179.994 179.9997 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 49.9062 23.8297 58.2559 -DE/DX = 0.0027 ! ! D34 D(2,1,6,11) -86.2994 -134.8446 -58.8175 -DE/DX = 0.0033 ! ! D35 D(7,1,6,5) 86.2673 134.8387 58.8169 -DE/DX = -0.0033 ! ! D36 D(7,1,6,10) -43.7798 -21.3256 -62.9269 -DE/DX = -0.0007 ! ! D37 D(7,1,6,11) -179.9853 -179.9999 179.9997 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -49.9658 -23.839 -58.2566 -DE/DX = -0.0027 ! ! D39 D(12,1,6,10) 179.9871 179.9967 179.9996 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 43.7815 21.3225 62.9262 -DE/DX = 0.0007 ! ! D41 D(4,5,6,1) -69.194 -26.8512 -114.609 -DE/DX = 0.0017 ! ! D42 D(9,5,6,1) 113.929 151.7253 64.0227 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226161 0.206404 0.196855 2 6 0 1.416458 -0.430059 -0.718998 3 6 0 0.578409 0.157637 -1.648895 4 6 0 -0.579292 -0.157941 1.649575 5 6 0 -1.416474 0.430058 0.719280 6 6 0 -2.225350 -0.206101 -0.197644 7 1 0 2.952363 -0.363994 0.744225 8 1 0 1.480219 -1.506768 -0.742647 9 1 0 -1.480225 1.506763 0.743224 10 1 0 -2.237418 -1.272479 -0.325545 11 1 0 -2.951294 0.364364 -0.745284 12 1 0 2.238278 1.272811 0.324520 13 1 0 0.237038 -0.381796 -2.511749 14 1 0 0.390067 1.216192 -1.668785 15 1 0 -0.390943 -1.216501 1.669335 16 1 0 -0.237995 0.381409 2.512511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378220 0.000000 3 C 2.474724 1.382903 0.000000 4 C 3.180206 3.109212 3.509952 0.000000 5 C 3.686698 3.291496 3.108380 1.382775 0.000000 6 C 4.487955 3.685747 3.177971 2.474681 1.378306 7 H 1.073469 2.122355 3.410979 3.651671 4.440482 8 H 2.091424 1.078855 2.098760 3.432731 3.778804 9 H 3.965697 3.778907 3.432252 2.098664 1.078856 10 H 4.731124 3.770316 3.424233 2.809390 2.159685 11 H 5.264848 4.439488 3.649392 3.410945 2.122483 12 H 1.074090 2.159649 2.809474 3.426590 3.771377 13 H 3.411617 2.146466 1.073331 4.246542 3.719242 14 H 2.805624 2.160026 1.075363 3.720136 3.095876 15 H 3.322963 3.096663 3.720020 1.075367 2.159971 16 H 3.385994 3.719993 4.246633 1.073332 2.146360 6 7 8 9 10 6 C 0.000000 7 H 5.265051 0.000000 8 H 3.964846 2.384099 0.000000 9 H 2.091494 4.811192 4.478104 0.000000 10 H 1.074088 5.376205 3.748291 3.072425 0.000000 11 H 1.073469 6.132072 4.810349 2.384277 1.834409 12 H 4.731153 1.834449 3.072387 3.749308 5.189696 13 H 3.383682 4.239655 2.437372 4.136484 3.419903 14 H 3.320780 3.858104 3.075821 3.065977 3.860240 15 H 2.805631 3.572154 3.066457 3.075773 2.718850 16 H 3.411699 3.723015 4.136850 2.437198 3.845465 11 12 13 14 15 11 H 0.000000 12 H 5.376004 0.000000 13 H 3.720567 3.845401 0.000000 14 H 3.569757 2.718888 1.813167 0.000000 15 H 3.858098 3.862383 4.309589 4.203690 0.000000 16 H 4.239754 3.422547 5.104051 4.309822 1.813190 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 -2.097079 0.772395 0.207000 2 6 0 -1.558854 -0.339885 -0.403441 3 6 0 -0.983552 -1.437652 0.210038 4 6 0 0.984549 1.438040 -0.210364 5 6 0 1.558915 0.340122 0.403433 6 6 0 2.096067 -0.772968 -0.206669 7 1 0 -2.663121 1.472386 -0.377761 8 1 0 -1.638286 -0.377355 -1.478715 9 1 0 1.638414 0.377881 1.478694 10 1 0 2.063020 -0.930424 -1.268640 11 1 0 2.661791 -1.473151 0.378168 12 1 0 -2.064140 0.929637 1.269008 13 1 0 -0.882920 -2.374699 -0.303631 14 1 0 -0.795250 -1.474998 1.268127 15 1 0 0.796206 1.475263 -1.268454 16 1 0 0.884009 2.375146 0.303219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7621270 2.1444614 1.6458170 ********************************************************************** 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 -- -11.18698 -11.18696 -11.16995 -11.16984 -11.16240 Alpha occ. eigenvalues -- -11.16227 -1.06562 -1.05464 -0.91299 -0.90341 Alpha occ. eigenvalues -- -0.75202 -0.74938 -0.64778 -0.64733 -0.60183 Alpha occ. eigenvalues -- -0.59890 -0.53387 -0.53363 -0.50149 -0.49466 Alpha occ. eigenvalues -- -0.43448 -0.36160 -0.19793 Alpha virt. eigenvalues -- 0.01822 0.23162 0.24607 0.28506 0.29031 Alpha virt. eigenvalues -- 0.31623 0.32786 0.33163 0.34964 0.37955 Alpha virt. eigenvalues -- 0.38277 0.39421 0.41197 0.53778 0.53985 Alpha virt. eigenvalues -- 0.59991 0.60172 0.85833 0.86513 0.89574 Alpha virt. eigenvalues -- 0.92716 0.93493 0.96910 1.03771 1.04422 Alpha virt. eigenvalues -- 1.04835 1.08056 1.10214 1.10694 1.12606 Alpha virt. eigenvalues -- 1.13331 1.24722 1.28941 1.30725 1.31794 Alpha virt. eigenvalues -- 1.34700 1.35317 1.37445 1.39124 1.41838 Alpha virt. eigenvalues -- 1.42736 1.53270 1.55106 1.59819 1.70241 Alpha virt. eigenvalues -- 1.72283 1.78925 1.82971 1.94183 2.11253 Alpha virt. eigenvalues -- 2.19611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268781 0.438071 -0.086770 0.044687 -0.000499 -0.000781 2 C 0.438071 5.194124 0.436501 -0.008545 -0.008157 -0.000502 3 C -0.086770 0.436501 5.296961 -0.017251 -0.008595 0.044954 4 C 0.044687 -0.008545 -0.017251 5.296802 0.436927 -0.086793 5 C -0.000499 -0.008157 -0.008595 0.436927 5.194080 0.437711 6 C -0.000781 -0.000502 0.044954 -0.086793 0.437711 5.268972 7 H 0.389298 -0.049704 0.002270 0.000485 0.000004 -0.000002 8 H -0.043957 0.402143 -0.038773 0.000313 0.000068 -0.000039 9 H -0.000039 0.000068 0.000312 -0.038771 0.402145 -0.043959 10 H 0.000001 0.000045 0.000100 0.001378 -0.045780 0.389786 11 H -0.000002 0.000004 0.000485 0.002268 -0.049693 0.389291 12 H 0.389791 -0.045779 0.001376 0.000100 0.000045 0.000001 13 H 0.002086 -0.047584 0.392909 0.000021 -0.000061 -0.000061 14 H 0.000963 -0.051057 0.395099 0.000166 0.000186 -0.000239 15 H -0.000236 0.000188 0.000166 0.395116 -0.051060 0.000961 16 H -0.000058 -0.000061 0.000021 0.392930 -0.047588 0.002088 7 8 9 10 11 12 1 C 0.389298 -0.043957 -0.000039 0.000001 -0.000002 0.389791 2 C -0.049704 0.402143 0.000068 0.000045 0.000004 -0.045779 3 C 0.002270 -0.038773 0.000312 0.000100 0.000485 0.001376 4 C 0.000485 0.000313 -0.038771 0.001378 0.002268 0.000100 5 C 0.000004 0.000068 0.402145 -0.045780 -0.049693 0.000045 6 C -0.000002 -0.000039 -0.043959 0.389786 0.389291 0.000001 7 H 0.458061 -0.001626 0.000000 0.000000 0.000000 -0.020659 8 H -0.001626 0.458883 0.000003 0.000018 0.000000 0.001928 9 H 0.000000 0.000003 0.458910 0.001928 -0.001625 0.000018 10 H 0.000000 0.000018 0.001928 0.447494 -0.020665 0.000000 11 H 0.000000 0.000000 -0.001625 -0.020665 0.458069 0.000000 12 H -0.020659 0.001928 0.000018 0.000000 0.000000 0.447490 13 H -0.000050 -0.001779 -0.000001 0.000041 -0.000002 0.000000 14 H 0.000010 0.002028 0.000146 0.000004 0.000000 0.001335 15 H 0.000000 0.000146 0.002029 0.001335 0.000010 0.000004 16 H -0.000002 -0.000001 -0.001781 0.000000 -0.000050 0.000041 13 14 15 16 1 C 0.002086 0.000963 -0.000236 -0.000058 2 C -0.047584 -0.051057 0.000188 -0.000061 3 C 0.392909 0.395099 0.000166 0.000021 4 C 0.000021 0.000166 0.395116 0.392930 5 C -0.000061 0.000186 -0.051060 -0.047588 6 C -0.000061 -0.000239 0.000961 0.002088 7 H -0.000050 0.000010 0.000000 -0.000002 8 H -0.001779 0.002028 0.000146 -0.000001 9 H -0.000001 0.000146 0.002029 -0.001781 10 H 0.000041 0.000004 0.001335 0.000000 11 H -0.000002 0.000000 0.000010 -0.000050 12 H 0.000000 0.001335 0.000004 0.000041 13 H 0.468591 -0.023833 0.000000 0.000000 14 H -0.023833 0.470800 0.000003 0.000000 15 H 0.000000 0.000003 0.470853 -0.023835 16 H 0.000000 0.000000 -0.023835 0.468637 Mulliken atomic charges: 1 1 C -0.401337 2 C -0.259755 3 C -0.419764 4 C -0.419832 5 C -0.259734 6 C -0.401386 7 H 0.221917 8 H 0.220646 9 H 0.220618 10 H 0.224314 11 H 0.221910 12 H 0.224308 13 H 0.209724 14 H 0.204388 15 H 0.204320 16 H 0.209662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044888 2 C -0.039109 3 C -0.005652 4 C -0.005850 5 C -0.039116 6 C 0.044839 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 777.3801 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0018 Z= 0.0004 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1224 YY= -37.8288 ZZ= -35.6287 XY= -4.1552 XZ= 0.8287 YZ= 0.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2624 YY= 0.0312 ZZ= 2.2313 XY= -4.1552 XZ= 0.8287 YZ= 0.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0164 YYY= -0.0052 ZZZ= 0.0009 XYY= -0.0009 XXY= -0.0002 XXZ= 0.0040 XZZ= -0.0022 YZZ= -0.0006 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.2293 YYYY= -297.2603 ZZZZ= -88.8187 XXXY= -46.8863 XXXZ= 9.4038 YYYX= -7.5625 YYYZ= 3.9552 ZZZX= -0.3151 ZZZY= 1.2003 XXYY= -160.5206 XXZZ= -120.3200 YYZZ= -65.5015 XXYZ= 0.9343 YYXZ= 3.7358 ZZXY= -3.5584 N-N= 2.086010762573D+02 E-N=-9.549962614957D+02 KE= 2.308089867623D+02 I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Wed Feb 15 15:11:26 2012. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1