Entering Link 1 = C:\G09W\l1.exe PID= 2160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_6-3 1GD_OPTFREQ.chk ------------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.04918 0.37705 0. C 0.72869 1.58301 0.59274 C 1.04783 2.78986 0.00093 C 3.18809 2.7908 0.00005 C 3.50823 1.58475 0.59286 C 3.18946 0.37786 0.00102 H 0.84302 -0.54075 0.51814 H 0.55128 1.58247 1.6544 H 3.68567 1.58526 1.65449 H 3.21605 0.30283 -1.07026 H 3.39627 -0.53927 0.52014 H 1.02362 0.303 -1.07138 H 0.84138 3.70697 0.52019 H 1.02148 2.86503 -1.07036 H 3.21415 2.86484 -1.07132 H 3.39372 3.70864 0.51836 The following ModRedundant input section has been read: B 3 4 D B 1 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1403 calc D2E/DXDY, step= 0.0026 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4179 estimate D2E/DX2 ! ! R5 R(1,11) 2.5727 estimate D2E/DX2 ! ! R6 R(1,12) 1.0742 estimate D2E/DX2 ! ! R7 R(2,3) 1.3815 estimate D2E/DX2 ! ! R8 R(2,5) 2.7795 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.1403 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0743 estimate D2E/DX2 ! ! R13 R(3,15) 2.4183 estimate D2E/DX2 ! ! R14 R(3,16) 2.572 estimate D2E/DX2 ! ! R15 R(4,5) 1.3815 estimate D2E/DX2 ! ! R16 R(4,13) 2.5723 estimate D2E/DX2 ! ! R17 R(4,14) 2.4177 estimate D2E/DX2 ! ! R18 R(4,15) 1.0742 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3815 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5724 estimate D2E/DX2 ! ! R23 R(6,10) 1.0742 estimate D2E/DX2 ! ! R24 R(6,11) 1.074 estimate D2E/DX2 ! ! R25 R(6,12) 2.418 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3832 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6373 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.1272 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.8374 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.8544 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.0611 estimate D2E/DX2 ! ! A7 A(7,1,11) 76.8917 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.6895 estimate D2E/DX2 ! ! A9 A(10,1,11) 42.3525 estimate D2E/DX2 ! ! A10 A(10,1,12) 65.0233 estimate D2E/DX2 ! ! A11 A(11,1,12) 101.4664 estimate D2E/DX2 ! ! A12 A(1,2,3) 121.6818 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.6186 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.4516 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.6124 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.4543 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.4847 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.3894 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.6345 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.8593 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.0846 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.886 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.6902 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.1072 estimate D2E/DX2 ! ! A25 A(13,3,16) 76.88 estimate D2E/DX2 ! ! A26 A(14,3,15) 65.0161 estimate D2E/DX2 ! ! A27 A(14,3,16) 101.42 estimate D2E/DX2 ! ! A28 A(15,3,16) 42.3601 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.3666 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.8223 estimate D2E/DX2 ! ! A31 A(5,4,14) 115.116 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.8491 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.6468 estimate D2E/DX2 ! ! A34 A(13,4,14) 42.3593 estimate D2E/DX2 ! ! A35 A(13,4,15) 101.4932 estimate D2E/DX2 ! ! A36 A(13,4,16) 76.8621 estimate D2E/DX2 ! ! A37 A(14,4,15) 65.0437 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.0401 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.6948 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.6316 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.6257 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.4908 estimate D2E/DX2 ! ! A43 A(4,5,6) 121.694 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.4531 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.452 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.3725 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.8704 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.8514 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.6386 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.071 estimate D2E/DX2 ! ! A51 A(7,6,10) 101.4267 estimate D2E/DX2 ! ! A52 A(7,6,11) 76.9102 estimate D2E/DX2 ! ! A53 A(7,6,12) 42.357 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.6857 estimate D2E/DX2 ! ! A55 A(10,6,12) 65.0212 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.127 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7839 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0293 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -93.8291 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.0382 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 111.2836 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 17.4251 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 39.6931 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -25.0615 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -118.9199 estimate D2E/DX2 ! ! D10 D(11,1,2,3) 86.8641 estimate D2E/DX2 ! ! D11 D(11,1,2,5) 22.1095 estimate D2E/DX2 ! ! D12 D(11,1,2,8) -71.7489 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -34.4002 estimate D2E/DX2 ! ! D14 D(12,1,2,5) -99.1548 estimate D2E/DX2 ! ! D15 D(12,1,2,8) 166.9868 estimate D2E/DX2 ! ! D16 D(2,1,6,5) -0.059 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -64.7291 estimate D2E/DX2 ! ! D18 D(1,2,3,13) -175.986 estimate D2E/DX2 ! ! D19 D(1,2,3,14) 34.4463 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -39.6213 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -86.8005 estimate D2E/DX2 ! ! D22 D(5,2,3,4) 0.0286 estimate D2E/DX2 ! ! D23 D(5,2,3,13) -111.2283 estimate D2E/DX2 ! ! D24 D(5,2,3,14) 99.204 estimate D2E/DX2 ! ! D25 D(5,2,3,15) 25.1364 estimate D2E/DX2 ! ! D26 D(5,2,3,16) -22.0428 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 93.8834 estimate D2E/DX2 ! ! D28 D(8,2,3,13) -17.3735 estimate D2E/DX2 ! ! D29 D(8,2,3,14) -166.9412 estimate D2E/DX2 ! ! D30 D(8,2,3,15) 118.9912 estimate D2E/DX2 ! ! D31 D(8,2,3,16) 71.812 estimate D2E/DX2 ! ! D32 D(1,2,5,4) 127.6578 estimate D2E/DX2 ! ! D33 D(1,2,5,6) -0.0455 estimate D2E/DX2 ! ! D34 D(1,2,5,9) -116.1931 estimate D2E/DX2 ! ! D35 D(3,2,5,4) -0.0443 estimate D2E/DX2 ! ! D36 D(3,2,5,6) -127.7476 estimate D2E/DX2 ! ! D37 D(3,2,5,9) 116.1048 estimate D2E/DX2 ! ! D38 D(8,2,5,4) -116.1944 estimate D2E/DX2 ! ! D39 D(8,2,5,6) 116.1023 estimate D2E/DX2 ! ! D40 D(8,2,5,9) -0.0453 estimate D2E/DX2 ! ! D41 D(2,3,4,5) -0.0575 estimate D2E/DX2 ! ! D42 D(3,4,5,2) 0.0286 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 64.804 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -93.8431 estimate D2E/DX2 ! ! D45 D(13,4,5,2) 22.1128 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 86.8883 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -71.7589 estimate D2E/DX2 ! ! D48 D(14,4,5,2) -25.0605 estimate D2E/DX2 ! ! D49 D(14,4,5,6) 39.7149 estimate D2E/DX2 ! ! D50 D(14,4,5,9) -118.9322 estimate D2E/DX2 ! ! D51 D(15,4,5,2) -99.1713 estimate D2E/DX2 ! ! D52 D(15,4,5,6) -34.3959 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 166.957 estimate D2E/DX2 ! ! D54 D(16,4,5,2) 111.246 estimate D2E/DX2 ! ! D55 D(16,4,5,6) 176.0214 estimate D2E/DX2 ! ! D56 D(16,4,5,9) 17.3743 estimate D2E/DX2 ! ! D57 D(2,5,6,1) 0.0293 estimate D2E/DX2 ! ! D58 D(2,5,6,7) -22.0314 estimate D2E/DX2 ! ! D59 D(2,5,6,10) 99.2032 estimate D2E/DX2 ! ! D60 D(2,5,6,11) -111.2477 estimate D2E/DX2 ! ! D61 D(2,5,6,12) 25.1382 estimate D2E/DX2 ! ! D62 D(4,5,6,1) -64.749 estimate D2E/DX2 ! ! D63 D(4,5,6,7) -86.8098 estimate D2E/DX2 ! ! D64 D(4,5,6,10) 34.4248 estimate D2E/DX2 ! ! D65 D(4,5,6,11) -176.0261 estimate D2E/DX2 ! ! D66 D(4,5,6,12) -39.6402 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 93.8984 estimate D2E/DX2 ! ! D68 D(9,5,6,7) 71.8376 estimate D2E/DX2 ! ! D69 D(9,5,6,10) -166.9278 estimate D2E/DX2 ! ! D70 D(9,5,6,11) -17.3787 estimate D2E/DX2 ! ! D71 D(9,5,6,12) 119.0072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049180 0.377049 0.000000 2 6 0 0.728690 1.583013 0.592743 3 6 0 1.047832 2.789864 0.000930 4 6 0 3.188088 2.790804 0.000054 5 6 0 3.508231 1.584749 0.592856 6 6 0 3.189458 0.377856 0.001015 7 1 0 0.843015 -0.540755 0.518135 8 1 0 0.551278 1.582466 1.654397 9 1 0 3.685667 1.585263 1.654485 10 1 0 3.216048 0.302828 -1.070257 11 1 0 3.396266 -0.539266 0.520142 12 1 0 1.023617 0.302999 -1.071376 13 1 0 0.841380 3.706974 0.520194 14 1 0 1.021483 2.865033 -1.070364 15 1 0 3.214149 2.864837 -1.071322 16 1 0 3.393724 3.708638 0.518356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412816 1.381515 0.000000 4 C 3.225080 2.803333 2.140256 0.000000 5 C 2.803025 2.779542 2.802899 1.381475 0.000000 6 C 2.140278 2.803199 3.225577 2.412949 1.381478 7 H 1.073933 2.128151 3.376755 4.106953 3.409799 8 H 2.106648 1.076376 2.106734 3.339116 3.141727 9 H 3.338887 3.141817 3.338185 2.106669 1.076355 10 H 2.417907 3.254442 3.468998 2.708574 2.120056 11 H 2.572740 3.409590 4.107046 3.376862 2.128207 12 H 1.074236 2.120073 2.708306 3.467286 3.253592 13 H 3.376712 2.128185 1.073941 2.572344 3.408990 14 H 2.708599 2.120195 1.074251 2.417743 3.254127 15 H 3.467551 3.254181 2.418321 1.074247 2.120047 16 H 4.106710 3.409725 2.571981 1.073938 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.572364 0.000000 8 H 3.338376 2.425751 0.000000 9 H 2.106660 3.727186 3.134390 0.000000 10 H 1.074225 2.977567 4.020225 3.047852 0.000000 11 H 1.073953 2.553252 3.725888 2.425719 1.808582 12 H 2.417952 1.808614 3.047947 4.020078 2.192431 13 H 4.106829 4.247730 2.425718 3.725351 4.444861 14 H 3.469008 3.762256 3.048015 4.020011 3.373575 15 H 2.708430 4.443727 4.020560 3.047895 2.562010 16 H 3.376903 4.956153 3.727022 2.425849 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978557 0.000000 13 H 4.955603 3.762094 0.000000 14 H 4.445060 2.562035 1.808639 0.000000 15 H 3.762159 3.370674 2.978616 2.192666 0.000000 16 H 4.247905 4.443313 2.552345 2.977117 1.808680 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 1.069416 -1.206845 0.178869 2 6 0 1.389908 -0.000882 -0.413874 3 6 0 1.070768 1.205970 0.177939 4 6 0 -1.069488 1.206914 0.178815 5 6 0 -1.389633 0.000860 -0.413987 6 6 0 -1.070862 -1.206034 0.177854 7 1 0 1.275579 -2.124649 -0.339266 8 1 0 1.567320 -0.001429 -1.475528 9 1 0 -1.567069 0.001374 -1.475616 10 1 0 -1.097453 -1.281062 1.249126 11 1 0 -1.277672 -2.123155 -0.341273 12 1 0 1.094978 -1.280895 1.250245 13 1 0 1.277222 2.123080 -0.341325 14 1 0 1.097117 1.281139 1.249233 15 1 0 -1.095549 1.280947 1.250191 16 1 0 -1.275122 2.124749 -0.339487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345965 3.7582337 2.3799141 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8221984050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540478054 A.U. after 12 cycles Convg = 0.7531D-08 -V/T = 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17906 -10.17905 -10.17905 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80356 -0.75959 -0.69096 -0.63895 Alpha occ. eigenvalues -- -0.56782 -0.52635 -0.48256 -0.45115 -0.43954 Alpha occ. eigenvalues -- -0.39944 -0.38162 -0.37375 -0.35304 -0.34426 Alpha occ. eigenvalues -- -0.33462 -0.23460 -0.20693 Alpha virt. eigenvalues -- 0.00097 0.02215 0.09752 0.11805 0.13196 Alpha virt. eigenvalues -- 0.14513 0.14696 0.17900 0.18953 0.19803 Alpha virt. eigenvalues -- 0.20294 0.23937 0.24199 0.26940 0.33065 Alpha virt. eigenvalues -- 0.36950 0.41460 0.48178 0.50546 0.54229 Alpha virt. eigenvalues -- 0.55706 0.55979 0.57932 0.61234 0.62067 Alpha virt. eigenvalues -- 0.64048 0.64993 0.67849 0.72200 0.74151 Alpha virt. eigenvalues -- 0.78734 0.80566 0.84658 0.86290 0.88311 Alpha virt. eigenvalues -- 0.88546 0.89226 0.90479 0.91758 0.93642 Alpha virt. eigenvalues -- 0.95241 0.96982 0.99362 1.02551 1.13140 Alpha virt. eigenvalues -- 1.15343 1.22152 1.24557 1.29289 1.42458 Alpha virt. eigenvalues -- 1.52177 1.55507 1.56338 1.63371 1.66385 Alpha virt. eigenvalues -- 1.73485 1.77626 1.82354 1.86830 1.91861 Alpha virt. eigenvalues -- 1.97186 2.03272 2.05898 2.07534 2.10045 Alpha virt. eigenvalues -- 2.10190 2.17871 2.19784 2.27055 2.27196 Alpha virt. eigenvalues -- 2.32430 2.33687 2.38865 2.52123 2.53129 Alpha virt. eigenvalues -- 2.59511 2.61000 2.77414 2.82970 2.87288 Alpha virt. eigenvalues -- 2.92558 4.14226 4.27746 4.31838 4.40356 Alpha virt. eigenvalues -- 4.43181 4.54728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096403 0.575927 -0.041926 -0.025111 -0.029068 0.108807 2 C 0.575927 4.717998 0.575859 -0.029073 -0.050066 -0.029044 3 C -0.041926 0.575859 5.096547 0.108800 -0.029050 -0.025120 4 C -0.025111 -0.029073 0.108800 5.096486 0.575901 -0.041910 5 C -0.029068 -0.050066 -0.029050 0.575901 4.717931 0.575890 6 C 0.108807 -0.029044 -0.025120 -0.041910 0.575890 5.096539 7 H 0.366579 -0.025947 0.005721 0.000256 0.000408 -0.008856 8 H -0.056217 0.380609 -0.056212 0.000438 -0.001403 0.000434 9 H 0.000435 -0.001399 0.000435 -0.056219 0.380604 -0.056219 10 H -0.014680 -0.001673 0.001407 -0.009742 -0.035281 0.372685 11 H -0.008840 0.000405 0.000256 0.005718 -0.025940 0.366581 12 H 0.372688 -0.035288 -0.009740 0.001412 -0.001683 -0.014682 13 H 0.005720 -0.025950 0.366576 -0.008850 0.000406 0.000256 14 H -0.009741 -0.035263 0.372684 -0.014675 -0.001678 0.001407 15 H 0.001409 -0.001676 -0.014671 0.372689 -0.035288 -0.009741 16 H 0.000256 0.000408 -0.008858 0.366587 -0.025938 0.005718 7 8 9 10 11 12 1 C 0.366579 -0.056217 0.000435 -0.014680 -0.008840 0.372688 2 C -0.025947 0.380609 -0.001399 -0.001673 0.000405 -0.035288 3 C 0.005721 -0.056212 0.000435 0.001407 0.000256 -0.009740 4 C 0.000256 0.000438 -0.056219 -0.009742 0.005718 0.001412 5 C 0.000408 -0.001403 0.380604 -0.035281 -0.025940 -0.001683 6 C -0.008856 0.000434 -0.056219 0.372685 0.366581 -0.014682 7 H 0.567303 -0.007524 0.000076 0.001112 -0.002161 -0.042043 8 H -0.007524 0.619681 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000076 -0.000457 0.619678 0.006187 -0.007526 -0.000072 10 H 0.001112 -0.000072 0.006187 0.574881 -0.042047 -0.005131 11 H -0.002161 0.000077 -0.007526 -0.042047 0.567293 0.001114 12 H -0.042043 0.006187 -0.000072 -0.005131 0.001114 0.574903 13 H -0.000240 -0.007525 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006184 -0.000072 -0.000225 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006187 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007523 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009741 0.001409 0.000256 2 C -0.025950 -0.035263 -0.001676 0.000408 3 C 0.366576 0.372684 -0.014671 -0.008858 4 C -0.008850 -0.014675 0.372689 0.366587 5 C 0.000406 -0.001678 -0.035288 -0.025938 6 C 0.000256 0.001407 -0.009741 0.005718 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007525 0.006184 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007523 10 H -0.000011 -0.000225 0.005328 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567317 -0.042042 0.001114 -0.002164 14 H -0.042042 0.574845 -0.005130 0.001112 15 H 0.001114 -0.005130 0.574882 -0.042040 16 H -0.002164 0.001112 -0.042040 0.567268 Mulliken atomic charges: 1 1 C -0.342642 2 C -0.015828 3 C -0.342710 4 C -0.342708 5 C -0.015746 6 C -0.342746 7 H 0.145381 8 H 0.115794 9 H 0.115806 10 H 0.147317 11 H 0.145374 12 H 0.147298 13 H 0.145371 14 H 0.147333 15 H 0.147300 16 H 0.145406 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049962 2 C 0.099966 3 C -0.050006 4 C -0.050003 5 C 0.100060 6 C -0.050054 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.6015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6452 YY= -35.5368 ZZ= -35.4733 XY= 0.0031 XZ= -0.0007 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7601 YY= 2.3483 ZZ= 2.4118 XY= 0.0031 XZ= -0.0007 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= 0.0012 ZZZ= 1.1659 XYY= -0.0015 XXY= -0.0033 XXZ= -2.1658 XZZ= -0.0012 YZZ= 0.0008 YYZ= -1.5957 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.4092 YYYY= -312.0022 ZZZZ= -93.7880 XXXY= 0.0202 XXXZ= -0.0037 YYYX= 0.0009 YYYZ= -0.0023 ZZZX= -0.0012 ZZZY= 0.0004 XXYY= -115.8700 XXZZ= -75.5378 YYZZ= -68.7266 XXYZ= 0.0020 YYXZ= -0.0005 ZZXY= 0.0053 N-N= 2.288221984050D+02 E-N=-1.000063847256D+03 KE= 2.325247716256D+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 0.002424052 -0.002085736 0.001183352 2 6 -0.009492272 0.000032214 -0.002295887 3 6 0.002435155 0.002050594 0.001177166 4 6 -0.002459783 0.002033968 0.001193100 5 6 0.009561194 0.000010094 -0.002281253 6 6 -0.002429372 -0.002045705 0.001172604 7 1 -0.002850625 -0.008263794 0.003790008 8 1 -0.001039821 -0.000002075 0.010220802 9 1 0.001020991 0.000006937 0.010241659 10 1 0.000737361 -0.001048370 -0.008957866 11 1 0.002851958 -0.008238516 0.003801742 12 1 -0.000741442 -0.001036941 -0.008949411 13 1 -0.002871093 0.008251425 0.003792330 14 1 -0.000747796 0.001041912 -0.008933567 15 1 0.000727695 0.001045730 -0.008942773 16 1 0.002873799 0.008248263 0.003787993 ------------------------------------------------------------------- Cartesian Forces: Max 0.010241659 RMS 0.004871135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012485716 RMS 0.002968229 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010744 RMS(Int)= 0.00034590 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049541 0.377030 -0.000008 2 6 0 0.728860 1.583042 0.592772 3 6 0 1.047864 2.789893 0.000939 4 6 0 3.188057 2.790833 0.000063 5 6 0 3.508062 1.584778 0.592884 6 6 0 3.189098 0.377837 0.001007 7 1 0 0.843122 -0.540853 0.518204 8 1 0 0.551444 1.582470 1.654425 9 1 0 3.685502 1.585267 1.654513 10 1 0 3.215944 0.302803 -1.070373 11 1 0 3.396160 -0.539364 0.520211 12 1 0 1.023722 0.302974 -1.071492 13 1 0 0.841358 3.707028 0.520183 14 1 0 1.021485 2.865059 -1.070362 15 1 0 3.214148 2.864863 -1.071321 16 1 0 3.393747 3.708692 0.518345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381553 0.000000 3 C 2.412864 1.381491 0.000000 4 C 3.224855 2.803161 2.140193 0.000000 5 C 2.802589 2.779203 2.802726 1.381452 0.000000 6 C 2.139557 2.802763 3.225352 2.412996 1.381581 7 H 1.074086 2.128273 3.376884 4.106984 3.409661 8 H 2.106736 1.076376 2.106732 3.338979 3.141411 9 H 3.338498 3.141502 3.338048 2.106667 1.076355 10 H 2.417539 3.254328 3.468991 2.708672 2.120193 11 H 2.572358 3.409452 4.107077 3.376991 2.128329 12 H 1.074351 2.120210 2.708404 3.467278 3.253478 13 H 3.376807 2.128201 1.073963 2.572340 3.408891 14 H 2.708641 2.120191 1.074259 2.417716 3.254009 15 H 3.467354 3.254063 2.418294 1.074255 2.120043 16 H 4.106575 3.409626 2.571977 1.073960 2.128294 6 7 8 9 10 6 C 0.000000 7 H 2.571981 0.000000 8 H 3.337986 2.425814 0.000000 9 H 2.106748 3.727024 3.134060 0.000000 10 H 1.074340 2.977519 4.020154 3.047983 0.000000 11 H 1.074106 2.553039 3.725725 2.425781 1.808779 12 H 2.417584 1.808810 3.048078 4.020007 2.192223 13 H 4.106695 4.247882 2.425758 3.725282 4.444916 14 H 3.468811 3.762392 3.048022 4.019925 3.373545 15 H 2.708471 4.443788 4.020474 3.047902 2.562061 16 H 3.376998 4.956240 3.726954 2.425888 3.762408 11 12 13 14 15 11 H 0.000000 12 H 2.978509 0.000000 13 H 4.955689 3.762216 0.000000 14 H 4.445121 2.562086 1.808644 0.000000 15 H 3.762295 3.370644 2.978633 2.192663 0.000000 16 H 4.248057 4.443367 2.552390 2.977135 1.808684 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 1.069054 -1.206874 0.178883 2 6 0 1.389739 -0.000862 -0.413896 3 6 0 1.070738 1.205989 0.177937 4 6 0 -1.069455 1.206936 0.178813 5 6 0 -1.389464 0.000882 -0.414009 6 6 0 -1.070503 -1.206060 0.177869 7 1 0 1.275470 -2.124757 -0.339329 8 1 0 1.567155 -0.001435 -1.475550 9 1 0 -1.566904 0.001371 -1.475637 10 1 0 -1.097350 -1.281094 1.249249 11 1 0 -1.277568 -2.123260 -0.341336 12 1 0 1.094873 -1.280929 1.250368 13 1 0 1.277247 2.123124 -0.341307 14 1 0 1.097117 1.281155 1.249238 15 1 0 -1.095546 1.280966 1.250196 16 1 0 -1.275142 2.124796 -0.339469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343643 3.7591287 2.3802399 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8274680168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540484514 A.U. after 8 cycles Convg = 0.4901D-08 -V/T = 2.0087 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 0.002429359 -0.002150563 0.001178992 2 6 -0.009524103 0.000035840 -0.002332111 3 6 0.002373850 0.002036000 0.001191772 4 6 -0.002398471 0.002019517 0.001207656 5 6 0.009593031 0.000013736 -0.002317416 6 6 -0.002434570 -0.002110610 0.001168210 7 1 -0.002827900 -0.008172604 0.003731763 8 1 -0.001035442 -0.000002671 0.010219933 9 1 0.001016633 0.000006323 0.010240782 10 1 0.000749530 -0.001044884 -0.008874625 11 1 0.002829138 -0.008147393 0.003743387 12 1 -0.000753670 -0.001033543 -0.008866237 13 1 -0.002865369 0.008236284 0.003789112 14 1 -0.000740490 0.001038813 -0.008928387 15 1 0.000720404 0.001042646 -0.008937607 16 1 0.002868067 0.008233110 0.003784775 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240782 RMS 0.004857264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012451673 RMS 0.002957912 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010744 RMS(Int)= 0.00034591 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.049212 0.377021 0.000009 2 6 0 0.728860 1.582984 0.592771 3 6 0 1.048193 2.789884 0.000922 4 6 0 3.187728 2.790823 0.000046 5 6 0 3.508062 1.584720 0.592885 6 6 0 3.189427 0.377827 0.001024 7 1 0 0.842993 -0.540809 0.518124 8 1 0 0.551444 1.582462 1.654425 9 1 0 3.685502 1.585259 1.654513 10 1 0 3.216047 0.302802 -1.070256 11 1 0 3.396289 -0.539320 0.520131 12 1 0 1.023619 0.302973 -1.071375 13 1 0 0.841487 3.707072 0.520263 14 1 0 1.021588 2.865058 -1.070480 15 1 0 3.214045 2.864862 -1.071438 16 1 0 3.393618 3.708736 0.518425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.412863 1.381617 0.000000 4 C 3.224855 2.802897 2.139535 0.000000 5 C 2.802853 2.779203 2.802462 1.381578 0.000000 6 C 2.140215 2.803026 3.225352 2.412996 1.381455 7 H 1.073955 2.128167 3.376850 4.106818 3.409700 8 H 2.106646 1.076376 2.106822 3.338727 3.141411 9 H 3.338750 3.141502 3.337796 2.106757 1.076355 10 H 2.417880 3.254324 3.468802 2.708615 2.120052 11 H 2.572737 3.409491 4.106912 3.376957 2.128222 12 H 1.074244 2.120069 2.708348 3.467089 3.253474 13 H 3.376841 2.128307 1.074094 2.571961 3.408853 14 H 2.708697 2.120333 1.074366 2.417375 3.254014 15 H 3.467543 3.254067 2.417952 1.074362 2.120184 16 H 4.106741 3.409587 2.571598 1.074091 2.128400 6 7 8 9 10 6 C 0.000000 7 H 2.572360 0.000000 8 H 3.338238 2.425791 0.000000 9 H 2.106658 3.727117 3.134060 0.000000 10 H 1.074233 2.977585 4.020139 3.047859 0.000000 11 H 1.073975 2.553297 3.725819 2.425758 1.808586 12 H 2.417925 1.808618 3.047954 4.019993 2.192428 13 H 4.106860 4.247882 2.425781 3.725189 4.444923 14 H 3.469000 3.762378 3.048146 4.019940 3.373545 15 H 2.708527 4.443781 4.020488 3.048026 2.562061 16 H 3.377033 4.956240 3.726860 2.425911 3.762422 11 12 13 14 15 11 H 0.000000 12 H 2.978575 0.000000 13 H 4.955689 3.762230 0.000000 14 H 4.445114 2.562086 1.808836 0.000000 15 H 3.762281 3.370644 2.978567 2.192458 0.000000 16 H 4.248057 4.443375 2.552132 2.977069 1.808877 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 1.069382 -1.206867 0.178867 2 6 0 1.389739 -0.000904 -0.413896 3 6 0 1.070409 1.205997 0.177954 4 6 0 -1.069126 1.206943 0.178829 5 6 0 -1.389464 0.000841 -0.414009 6 6 0 -1.070832 -1.206053 0.177852 7 1 0 1.275598 -2.124696 -0.339248 8 1 0 1.567155 -0.001426 -1.475549 9 1 0 -1.566904 0.001380 -1.475637 10 1 0 -1.097453 -1.281078 1.249131 11 1 0 -1.277697 -2.123199 -0.341255 12 1 0 1.094975 -1.280914 1.250250 13 1 0 1.277118 2.123184 -0.341388 14 1 0 1.097015 1.281171 1.249356 15 1 0 -1.095443 1.280982 1.250314 16 1 0 -1.275013 2.124856 -0.339550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343643 3.7591287 2.3802398 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8274684183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540484515 A.U. after 9 cycles Convg = 0.2340D-08 -V/T = 2.0087 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 0.002362740 -0.002071295 0.001197885 2 6 -0.009524092 0.000028661 -0.002332070 3 6 0.002440427 0.002115368 0.001172781 4 6 -0.002465150 0.002098791 0.001188596 5 6 0.009593034 0.000006356 -0.002317456 6 6 -0.002368036 -0.002031061 0.001187200 7 1 -0.002844892 -0.008248642 0.003786801 8 1 -0.001035472 -0.000001460 0.010219936 9 1 0.001016625 0.000007532 0.010240795 10 1 0.000730057 -0.001045277 -0.008952667 11 1 0.002846223 -0.008223380 0.003798528 12 1 -0.000734152 -0.001033857 -0.008944242 13 1 -0.002848339 0.008160380 0.003734011 14 1 -0.000759997 0.001038433 -0.008850373 15 1 0.000739865 0.001042322 -0.008859507 16 1 0.002851156 0.008157129 0.003729783 ------------------------------------------------------------------- Cartesian Forces: Max 0.010240795 RMS 0.004857273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012450252 RMS 0.002957919 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01431 0.00766 0.02341 0.02798 0.03352 Eigenvalues --- 0.03680 0.03735 0.04189 0.04300 0.05081 Eigenvalues --- 0.05176 0.05283 0.05439 0.05546 0.05763 Eigenvalues --- 0.05793 0.07414 0.11106 0.11719 0.12498 Eigenvalues --- 0.13307 0.13320 0.14893 0.15013 0.15100 Eigenvalues --- 0.15126 0.15370 0.16388 0.28618 0.28706 Eigenvalues --- 0.28954 0.29383 0.29793 0.30351 0.31857 Eigenvalues --- 0.32315 0.36436 0.36439 0.38627 0.42823 Eigenvalues --- 0.46748 0.47608 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.34560 0.34236 -0.23831 -0.23827 0.23418 R22 R13 R17 R25 R4 1 0.23409 -0.17992 -0.17977 0.17484 0.17480 RFO step: Lambda0=3.626386770D-08 Lambda=-4.60173540D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01753582 RMS(Int)= 0.00008766 Iteration 2 RMS(Cart)= 0.00005208 RMS(Int)= 0.00005354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.01249 0.00000 0.02529 0.02529 2.63585 R2 4.04454 -0.00130 0.00000 0.09025 0.09041 4.13495 R3 2.02944 0.00682 0.00000 0.02387 0.02386 2.05329 R4 4.56918 0.00202 0.00000 0.06658 0.06648 4.63567 R5 4.86177 0.00271 0.00000 0.08166 0.08167 4.94344 R6 2.03001 0.00670 0.00000 0.02261 0.02266 2.05267 R7 2.61068 0.01245 0.00000 0.02449 0.02448 2.63517 R8 5.25257 0.00318 0.00000 0.08212 0.08215 5.33473 R9 2.03406 0.01025 0.00000 0.02832 0.02832 2.06238 R10 4.04450 -0.00130 0.00000 0.08810 0.08826 4.13276 R11 2.02945 0.00682 0.00000 0.02388 0.02387 2.05333 R12 2.03004 0.00669 0.00000 0.02258 0.02263 2.05267 R13 4.56996 0.00201 0.00000 0.06397 0.06387 4.63383 R14 4.86034 0.00272 0.00000 0.07968 0.07968 4.94002 R15 2.61061 0.01245 0.00000 0.02451 0.02451 2.63512 R16 4.86102 0.00272 0.00000 0.07965 0.07965 4.94068 R17 4.56887 0.00202 0.00000 0.06407 0.06397 4.63284 R18 2.03003 0.00670 0.00000 0.02261 0.02267 2.05270 R19 2.02945 0.00681 0.00000 0.02387 0.02386 2.05331 R20 2.61062 0.01247 0.00000 0.02527 0.02527 2.63589 R21 2.03402 0.01027 0.00000 0.02837 0.02837 2.06239 R22 4.86106 0.00272 0.00000 0.08176 0.08176 4.94282 R23 2.02999 0.00671 0.00000 0.02264 0.02268 2.05267 R24 2.02948 0.00681 0.00000 0.02384 0.02382 2.05330 R25 4.56927 0.00202 0.00000 0.06662 0.06652 4.63579 A1 1.80438 -0.00026 0.00000 -0.00393 -0.00392 1.80046 A2 2.08806 0.00087 0.00000 0.01068 0.01061 2.09867 A3 2.00935 0.00049 0.00000 -0.00371 -0.00371 2.00564 A4 2.02174 0.00063 0.00000 -0.00193 -0.00194 2.01980 A5 2.07440 0.00049 0.00000 0.00541 0.00528 2.07968 A6 1.93838 -0.00013 0.00000 -0.01149 -0.01144 1.92695 A7 1.34201 -0.00128 0.00000 -0.00716 -0.00713 1.33488 A8 2.00171 -0.00129 0.00000 -0.00327 -0.00346 1.99825 A9 0.73919 0.00188 0.00000 -0.00432 -0.00430 0.73488 A10 1.13487 -0.00138 0.00000 -0.01226 -0.01221 1.12266 A11 1.77092 0.00003 0.00000 -0.01620 -0.01613 1.75480 A12 2.12375 0.00102 0.00000 0.01154 0.01154 2.13529 A13 1.33725 0.00026 0.00000 0.00392 0.00391 1.34115 A14 2.04992 -0.00051 0.00000 -0.00508 -0.00509 2.04483 A15 1.33714 0.00026 0.00000 0.00344 0.00344 1.34058 A16 2.04996 -0.00051 0.00000 -0.00505 -0.00506 2.04491 A17 1.73634 -0.00030 0.00000 -0.00105 -0.00104 1.73530 A18 1.80449 -0.00026 0.00000 -0.00345 -0.00344 1.80104 A19 2.08802 0.00086 0.00000 0.01068 0.01061 2.09862 A20 2.07449 0.00049 0.00000 0.00552 0.00538 2.07987 A21 2.00861 0.00049 0.00000 -0.00310 -0.00311 2.00550 A22 2.02259 0.00064 0.00000 -0.00136 -0.00138 2.02122 A23 2.00172 -0.00129 0.00000 -0.00341 -0.00361 1.99811 A24 1.93919 -0.00013 0.00000 -0.01161 -0.01156 1.92763 A25 1.34181 -0.00127 0.00000 -0.00744 -0.00740 1.33441 A26 1.13474 -0.00138 0.00000 -0.01288 -0.01282 1.12193 A27 1.77011 0.00003 0.00000 -0.01651 -0.01644 1.75367 A28 0.73932 0.00187 0.00000 -0.00401 -0.00399 0.73533 A29 1.80409 -0.00025 0.00000 -0.00337 -0.00336 1.80073 A30 2.02148 0.00065 0.00000 -0.00124 -0.00126 2.02022 A31 2.00915 0.00050 0.00000 -0.00309 -0.00309 2.00606 A32 2.07431 0.00050 0.00000 0.00557 0.00544 2.07974 A33 2.08823 0.00085 0.00000 0.01062 0.01054 2.09878 A34 0.73931 0.00187 0.00000 -0.00401 -0.00400 0.73531 A35 1.77139 0.00002 0.00000 -0.01663 -0.01656 1.75483 A36 1.34150 -0.00127 0.00000 -0.00742 -0.00738 1.33411 A37 1.13523 -0.00138 0.00000 -0.01293 -0.01287 1.12236 A38 1.93802 -0.00012 0.00000 -0.01154 -0.01148 1.92654 A39 2.00180 -0.00129 0.00000 -0.00343 -0.00363 1.99817 A40 1.33747 0.00025 0.00000 0.00337 0.00337 1.34084 A41 1.33737 0.00025 0.00000 0.00388 0.00387 1.34124 A42 1.73644 -0.00029 0.00000 -0.00110 -0.00109 1.73536 A43 2.12396 0.00101 0.00000 0.01144 0.01144 2.13541 A44 2.04994 -0.00051 0.00000 -0.00503 -0.00503 2.04491 A45 2.04992 -0.00051 0.00000 -0.00506 -0.00507 2.04486 A46 1.80419 -0.00025 0.00000 -0.00387 -0.00386 1.80033 A47 2.02232 0.00065 0.00000 -0.00192 -0.00193 2.02039 A48 2.07435 0.00050 0.00000 0.00552 0.00539 2.07974 A49 2.08809 0.00085 0.00000 0.01056 0.01049 2.09858 A50 2.00837 0.00050 0.00000 -0.00362 -0.00362 2.00475 A51 1.77023 0.00002 0.00000 -0.01624 -0.01617 1.75406 A52 1.34234 -0.00128 0.00000 -0.00720 -0.00717 1.33516 A53 0.73927 0.00188 0.00000 -0.00434 -0.00432 0.73495 A54 2.00164 -0.00129 0.00000 -0.00324 -0.00344 1.99821 A55 1.13483 -0.00138 0.00000 -0.01228 -0.01222 1.12261 A56 1.93953 -0.00013 0.00000 -0.01152 -0.01147 1.92806 D1 1.13069 -0.00003 0.00000 0.00114 0.00115 1.13185 D2 0.00051 0.00000 0.00000 -0.00006 -0.00006 0.00046 D3 -1.63763 0.00010 0.00000 -0.00186 -0.00185 -1.63948 D4 3.07245 0.00017 0.00000 -0.00732 -0.00735 3.06510 D5 1.94227 0.00020 0.00000 -0.00852 -0.00856 1.93371 D6 0.30413 0.00031 0.00000 -0.01032 -0.01035 0.29377 D7 0.69278 -0.00135 0.00000 0.00367 0.00368 0.69645 D8 -0.43741 -0.00132 0.00000 0.00248 0.00247 -0.43494 D9 -2.07554 -0.00121 0.00000 0.00067 0.00067 -2.07487 D10 1.51606 0.00100 0.00000 -0.00240 -0.00237 1.51369 D11 0.38588 0.00103 0.00000 -0.00360 -0.00358 0.38230 D12 -1.25226 0.00113 0.00000 -0.00541 -0.00538 -1.25763 D13 -0.60040 -0.00009 0.00000 0.01809 0.01811 -0.58229 D14 -1.73058 -0.00005 0.00000 0.01690 0.01690 -1.71368 D15 2.91447 0.00005 0.00000 0.01509 0.01510 2.92957 D16 -0.00103 0.00001 0.00000 0.00011 0.00011 -0.00092 D17 -1.12974 0.00003 0.00000 -0.00146 -0.00146 -1.13120 D18 -3.07154 -0.00018 0.00000 0.00677 0.00681 -3.06473 D19 0.60120 0.00009 0.00000 -0.01848 -0.01850 0.58270 D20 -0.69152 0.00135 0.00000 -0.00363 -0.00363 -0.69516 D21 -1.51496 -0.00100 0.00000 0.00185 0.00183 -1.51313 D22 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D23 -1.94130 -0.00021 0.00000 0.00821 0.00825 -1.93305 D24 1.73144 0.00006 0.00000 -0.01705 -0.01705 1.71438 D25 0.43871 0.00132 0.00000 -0.00219 -0.00219 0.43652 D26 -0.38472 -0.00103 0.00000 0.00329 0.00327 -0.38145 D27 1.63857 -0.00010 0.00000 0.00154 0.00154 1.64011 D28 -0.30323 -0.00032 0.00000 0.00977 0.00981 -0.29342 D29 -2.91367 -0.00005 0.00000 -0.01549 -0.01550 -2.92917 D30 2.07679 0.00121 0.00000 -0.00063 -0.00063 2.07616 D31 1.25336 -0.00113 0.00000 0.00485 0.00483 1.25818 D32 2.22805 0.00092 0.00000 0.00957 0.00958 2.23763 D33 -0.00079 0.00001 0.00000 0.00008 0.00008 -0.00072 D34 -2.02795 0.00046 0.00000 0.00482 0.00483 -2.02312 D35 -0.00077 0.00000 0.00000 0.00002 0.00002 -0.00075 D36 -2.22962 -0.00091 0.00000 -0.00947 -0.00947 -2.23909 D37 2.02641 -0.00046 0.00000 -0.00472 -0.00473 2.02168 D38 -2.02797 0.00046 0.00000 0.00480 0.00480 -2.02317 D39 2.02637 -0.00045 0.00000 -0.00469 -0.00470 2.02167 D40 -0.00079 0.00000 0.00000 0.00005 0.00005 -0.00074 D41 -0.00100 0.00000 0.00000 0.00003 0.00003 -0.00097 D42 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D43 1.13104 -0.00004 0.00000 0.00137 0.00138 1.13242 D44 -1.63787 0.00011 0.00000 -0.00148 -0.00148 -1.63935 D45 0.38594 0.00103 0.00000 -0.00331 -0.00330 0.38265 D46 1.51649 0.00099 0.00000 -0.00192 -0.00190 1.51459 D47 -1.25243 0.00114 0.00000 -0.00477 -0.00475 -1.25718 D48 -0.43739 -0.00131 0.00000 0.00214 0.00214 -0.43525 D49 0.69316 -0.00135 0.00000 0.00353 0.00354 0.69669 D50 -2.07576 -0.00121 0.00000 0.00068 0.00068 -2.07508 D51 -1.73087 -0.00005 0.00000 0.01703 0.01703 -1.71383 D52 -0.60032 -0.00009 0.00000 0.01842 0.01843 -0.58189 D53 2.91395 0.00005 0.00000 0.01557 0.01558 2.92953 D54 1.94161 0.00021 0.00000 -0.00819 -0.00823 1.93338 D55 3.07215 0.00018 0.00000 -0.00680 -0.00684 3.06532 D56 0.30324 0.00032 0.00000 -0.00965 -0.00969 0.29355 D57 0.00051 0.00000 0.00000 -0.00006 -0.00006 0.00046 D58 -0.38452 -0.00103 0.00000 0.00347 0.00345 -0.38107 D59 1.73142 0.00005 0.00000 -0.01697 -0.01697 1.71445 D60 -1.94164 -0.00021 0.00000 0.00848 0.00852 -1.93312 D61 0.43874 0.00131 0.00000 -0.00260 -0.00259 0.43615 D62 -1.13008 0.00004 0.00000 -0.00119 -0.00120 -1.13128 D63 -1.51512 -0.00099 0.00000 0.00234 0.00231 -1.51281 D64 0.60083 0.00009 0.00000 -0.01810 -0.01812 0.58271 D65 -3.07224 -0.00017 0.00000 0.00735 0.00738 -3.06486 D66 -0.69185 0.00136 0.00000 -0.00374 -0.00374 -0.69559 D67 1.63884 -0.00011 0.00000 0.00167 0.00166 1.64050 D68 1.25380 -0.00114 0.00000 0.00520 0.00517 1.25897 D69 -2.91344 -0.00005 0.00000 -0.01525 -0.01526 -2.92870 D70 -0.30332 -0.00031 0.00000 0.01021 0.01024 -0.29308 D71 2.07707 0.00121 0.00000 -0.00088 -0.00088 2.07619 Item Value Threshold Converged? Maximum Force 0.012486 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.054273 0.001800 NO RMS Displacement 0.017534 0.001200 NO Predicted change in Energy=-2.488776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025270 0.361540 -0.000425 2 6 0 0.706984 1.583185 0.592732 3 6 0 1.024471 2.805156 0.000670 4 6 0 3.211434 2.806109 -0.000161 5 6 0 3.529999 1.584923 0.592877 6 6 0 3.213394 0.362421 0.000541 7 1 0 0.825924 -0.569475 0.523099 8 1 0 0.528205 1.582676 1.669353 9 1 0 3.708729 1.585428 1.669509 10 1 0 3.225300 0.280215 -1.082507 11 1 0 3.413418 -0.567886 0.525070 12 1 0 1.014311 0.280353 -1.083556 13 1 0 0.824872 3.735624 0.525105 14 1 0 1.013137 2.887472 -1.082374 15 1 0 3.222454 2.887357 -1.083303 16 1 0 3.410210 3.737257 0.523357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394833 0.000000 3 C 2.443617 1.394470 0.000000 4 C 3.279516 2.849444 2.186963 0.000000 5 C 2.849972 2.823016 2.849097 1.394444 0.000000 6 C 2.188124 2.850096 3.279991 2.443689 1.394852 7 H 1.086557 2.157068 3.420597 4.166416 3.458081 8 H 2.127535 1.091363 2.127261 3.388772 3.188977 9 H 3.389327 3.189032 3.387920 2.127243 1.091367 10 H 2.453089 3.293338 3.520263 2.748055 2.145231 11 H 2.615956 3.457813 4.166471 3.420600 2.157029 12 H 1.086225 2.145172 2.747777 3.518599 3.292570 13 H 3.420641 2.156725 1.086573 2.614494 3.456562 14 H 2.747926 2.144965 1.086227 2.451594 3.292066 15 H 3.518521 3.292043 2.452119 1.086242 2.144878 16 H 4.166263 3.457205 2.614147 1.086564 2.156786 6 7 8 9 10 6 C 0.000000 7 H 2.615628 0.000000 8 H 3.388834 2.456478 0.000000 9 H 2.127572 3.777357 3.180525 0.000000 10 H 1.086228 3.009477 4.067365 3.083972 0.000000 11 H 1.086560 2.587495 3.776076 2.456362 1.827284 12 H 2.453155 1.827304 3.083967 4.067245 2.210989 13 H 4.166377 4.305099 2.456115 3.774868 4.504034 14 H 3.519903 3.816160 3.083773 4.066251 3.419277 15 H 2.747745 4.502618 4.066729 3.083741 2.607144 16 H 3.420759 5.022596 3.776437 2.456246 3.816298 11 12 13 14 15 11 H 0.000000 12 H 3.010466 0.000000 13 H 5.022028 3.816094 0.000000 14 H 4.503857 2.607120 1.827237 0.000000 15 H 3.816024 3.416484 3.009141 2.209317 0.000000 16 H 4.305145 4.502520 2.585339 3.007734 1.827277 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 1.093391 -1.222302 0.179146 2 6 0 1.411622 -0.000642 -0.414012 3 6 0 1.094080 1.221314 0.178051 4 6 0 -1.092883 1.222167 0.178881 5 6 0 -1.411394 0.000967 -0.414156 6 6 0 -1.094733 -1.221520 0.178180 7 1 0 1.292780 -2.153308 -0.344379 8 1 0 1.590401 -0.001144 -1.490632 9 1 0 -1.590123 0.001464 -1.490789 10 1 0 -1.106635 -1.303727 1.261228 11 1 0 -1.294714 -2.151837 -0.346349 12 1 0 1.104354 -1.303488 1.262277 13 1 0 1.293636 2.151791 -0.346384 14 1 0 1.105409 1.303631 1.261095 15 1 0 -1.103907 1.303415 1.262024 16 1 0 -1.291702 2.153307 -0.344637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252335 3.6352900 2.3056697 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7696671592 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542767639 A.U. after 12 cycles Convg = 0.3772D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000918143 0.002022731 0.001083411 2 6 -0.003609445 -0.000302233 -0.001555160 3 6 0.000970424 -0.001708623 0.000916499 4 6 -0.000984092 -0.001722554 0.000931488 5 6 0.003662865 -0.000309689 -0.001552721 6 6 -0.000925962 0.002046310 0.001074305 7 1 -0.001560252 0.000371282 0.000195008 8 1 0.000445231 -0.000006269 -0.000178927 9 1 -0.000460882 -0.000007484 -0.000178875 10 1 0.000774018 0.000157627 -0.000329273 11 1 0.001555696 0.000373892 0.000195910 12 1 -0.000781777 0.000153315 -0.000332469 13 1 -0.001576446 -0.000377248 0.000187025 14 1 -0.000820124 -0.000160645 -0.000327080 15 1 0.000808768 -0.000153612 -0.000320920 16 1 0.001583833 -0.000376800 0.000191777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662865 RMS 0.001184709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002392060 RMS 0.000468760 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01443 0.00725 0.02332 0.02799 0.03347 Eigenvalues --- 0.03682 0.03728 0.03891 0.04281 0.05006 Eigenvalues --- 0.05111 0.05231 0.05309 0.05472 0.05713 Eigenvalues --- 0.05810 0.07436 0.11069 0.11656 0.12472 Eigenvalues --- 0.13320 0.13321 0.14903 0.15044 0.15108 Eigenvalues --- 0.15134 0.15378 0.16379 0.28851 0.28909 Eigenvalues --- 0.29205 0.29590 0.30018 0.30562 0.32047 Eigenvalues --- 0.32498 0.36437 0.36477 0.38752 0.43003 Eigenvalues --- 0.46825 0.48349 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.34672 0.34325 -0.23856 -0.23852 0.23456 R22 R13 R17 R25 R4 1 0.23446 -0.17906 -0.17891 0.17403 0.17399 RFO step: Lambda0=1.930169470D-09 Lambda=-3.85548601D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00825799 RMS(Int)= 0.00002187 Iteration 2 RMS(Cart)= 0.00001151 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00238 0.00000 -0.00724 -0.00723 2.62862 R2 4.13495 0.00042 0.00000 0.05221 0.05220 4.18716 R3 2.05329 -0.00026 0.00000 0.00091 0.00087 2.05416 R4 4.63567 0.00043 0.00000 0.03788 0.03789 4.67356 R5 4.94344 0.00073 0.00000 0.04982 0.04985 4.99329 R6 2.05267 0.00005 0.00000 0.00152 0.00150 2.05417 R7 2.63517 -0.00204 0.00000 -0.00662 -0.00662 2.62855 R8 5.33473 0.00090 0.00000 0.05588 0.05586 5.39058 R9 2.06238 -0.00025 0.00000 -0.00054 -0.00054 2.06184 R10 4.13276 0.00040 0.00000 0.05106 0.05105 4.18382 R11 2.05333 -0.00025 0.00000 0.00091 0.00087 2.05419 R12 2.05267 0.00005 0.00000 0.00151 0.00149 2.05416 R13 4.63383 0.00043 0.00000 0.03668 0.03668 4.67051 R14 4.94002 0.00075 0.00000 0.04888 0.04890 4.98893 R15 2.63512 -0.00204 0.00000 -0.00661 -0.00661 2.62851 R16 4.94068 0.00075 0.00000 0.04882 0.04884 4.98952 R17 4.63284 0.00044 0.00000 0.03684 0.03684 4.66968 R18 2.05270 0.00005 0.00000 0.00150 0.00148 2.05418 R19 2.05331 -0.00025 0.00000 0.00092 0.00087 2.05418 R20 2.63589 -0.00239 0.00000 -0.00725 -0.00724 2.62865 R21 2.06239 -0.00025 0.00000 -0.00055 -0.00055 2.06184 R22 4.94282 0.00074 0.00000 0.04989 0.04992 4.99274 R23 2.05267 0.00005 0.00000 0.00152 0.00149 2.05417 R24 2.05330 -0.00026 0.00000 0.00092 0.00087 2.05417 R25 4.63579 0.00043 0.00000 0.03798 0.03799 4.67378 A1 1.80046 0.00030 0.00000 0.00133 0.00133 1.80179 A2 2.09867 -0.00058 0.00000 -0.00133 -0.00132 2.09735 A3 2.00564 0.00025 0.00000 -0.00015 -0.00015 2.00549 A4 2.01980 0.00007 0.00000 -0.00095 -0.00093 2.01887 A5 2.07968 -0.00007 0.00000 0.00125 0.00125 2.08093 A6 1.92695 0.00044 0.00000 0.00000 0.00001 1.92695 A7 1.33488 0.00045 0.00000 0.00541 0.00538 1.34026 A8 1.99825 0.00037 0.00000 0.00143 0.00142 1.99967 A9 0.73488 -0.00004 0.00000 -0.00644 -0.00640 0.72848 A10 1.12266 0.00005 0.00000 -0.00156 -0.00157 1.12109 A11 1.75480 0.00011 0.00000 -0.00637 -0.00637 1.74843 A12 2.13529 -0.00063 0.00000 -0.00181 -0.00181 2.13348 A13 1.34115 -0.00030 0.00000 -0.00134 -0.00134 1.33982 A14 2.04483 0.00025 0.00000 0.00027 0.00026 2.04509 A15 1.34058 -0.00028 0.00000 -0.00149 -0.00149 1.33908 A16 2.04491 0.00026 0.00000 0.00044 0.00043 2.04534 A17 1.73530 0.00011 0.00000 -0.00047 -0.00046 1.73484 A18 1.80104 0.00028 0.00000 0.00148 0.00148 1.80253 A19 2.09862 -0.00057 0.00000 -0.00127 -0.00126 2.09736 A20 2.07987 -0.00007 0.00000 0.00128 0.00128 2.08115 A21 2.00550 0.00023 0.00000 0.00011 0.00012 2.00562 A22 2.02122 0.00004 0.00000 -0.00077 -0.00075 2.02046 A23 1.99811 0.00037 0.00000 0.00129 0.00127 1.99938 A24 1.92763 0.00044 0.00000 -0.00010 -0.00010 1.92753 A25 1.33441 0.00046 0.00000 0.00532 0.00529 1.33970 A26 1.12193 0.00007 0.00000 -0.00173 -0.00175 1.12018 A27 1.75367 0.00013 0.00000 -0.00641 -0.00640 1.74727 A28 0.73533 -0.00005 0.00000 -0.00633 -0.00629 0.72904 A29 1.80073 0.00028 0.00000 0.00157 0.00157 1.80230 A30 2.02022 0.00005 0.00000 -0.00063 -0.00061 2.01961 A31 2.00606 0.00023 0.00000 0.00011 0.00011 2.00617 A32 2.07974 -0.00006 0.00000 0.00130 0.00130 2.08105 A33 2.09878 -0.00058 0.00000 -0.00128 -0.00128 2.09750 A34 0.73531 -0.00005 0.00000 -0.00633 -0.00629 0.72902 A35 1.75483 0.00012 0.00000 -0.00655 -0.00654 1.74829 A36 1.33411 0.00046 0.00000 0.00535 0.00532 1.33943 A37 1.12236 0.00006 0.00000 -0.00180 -0.00182 1.12054 A38 1.92654 0.00045 0.00000 -0.00001 -0.00001 1.92653 A39 1.99817 0.00036 0.00000 0.00126 0.00125 1.99942 A40 1.34084 -0.00028 0.00000 -0.00156 -0.00156 1.33928 A41 1.34124 -0.00031 0.00000 -0.00138 -0.00138 1.33987 A42 1.73536 0.00011 0.00000 -0.00055 -0.00055 1.73481 A43 2.13541 -0.00064 0.00000 -0.00187 -0.00186 2.13354 A44 2.04491 0.00026 0.00000 0.00045 0.00044 2.04535 A45 2.04486 0.00025 0.00000 0.00025 0.00024 2.04510 A46 1.80033 0.00031 0.00000 0.00138 0.00138 1.80171 A47 2.02039 0.00007 0.00000 -0.00096 -0.00094 2.01945 A48 2.07974 -0.00007 0.00000 0.00129 0.00130 2.08104 A49 2.09858 -0.00058 0.00000 -0.00137 -0.00137 2.09721 A50 2.00475 0.00026 0.00000 -0.00004 -0.00004 2.00471 A51 1.75406 0.00011 0.00000 -0.00638 -0.00638 1.74768 A52 1.33516 0.00044 0.00000 0.00537 0.00534 1.34051 A53 0.73495 -0.00004 0.00000 -0.00646 -0.00642 0.72853 A54 1.99821 0.00038 0.00000 0.00145 0.00144 1.99964 A55 1.12261 0.00005 0.00000 -0.00160 -0.00161 1.12100 A56 1.92806 0.00043 0.00000 -0.00009 -0.00008 1.92798 D1 1.13185 -0.00026 0.00000 -0.00208 -0.00208 1.12977 D2 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00040 D3 -1.63948 0.00008 0.00000 0.00120 0.00120 -1.63828 D4 3.06510 0.00006 0.00000 -0.00049 -0.00048 3.06462 D5 1.93371 0.00031 0.00000 0.00154 0.00155 1.93525 D6 0.29377 0.00040 0.00000 0.00279 0.00279 0.29657 D7 0.69645 -0.00029 0.00000 0.00139 0.00137 0.69782 D8 -0.43494 -0.00003 0.00000 0.00341 0.00339 -0.43154 D9 -2.07487 0.00005 0.00000 0.00467 0.00464 -2.07023 D10 1.51369 -0.00027 0.00000 -0.00607 -0.00604 1.50765 D11 0.38230 -0.00001 0.00000 -0.00405 -0.00401 0.37829 D12 -1.25763 0.00007 0.00000 -0.00279 -0.00276 -1.26040 D13 -0.58229 -0.00044 0.00000 0.00291 0.00290 -0.57938 D14 -1.71368 -0.00018 0.00000 0.00494 0.00493 -1.70875 D15 2.92957 -0.00010 0.00000 0.00619 0.00618 2.93575 D16 -0.00092 0.00000 0.00000 0.00009 0.00010 -0.00083 D17 -1.13120 0.00027 0.00000 0.00190 0.00190 -1.12930 D18 -3.06473 -0.00005 0.00000 0.00019 0.00018 -3.06454 D19 0.58270 0.00045 0.00000 -0.00304 -0.00304 0.57966 D20 -0.69516 0.00029 0.00000 -0.00144 -0.00142 -0.69658 D21 -1.51313 0.00029 0.00000 0.00580 0.00577 -1.50736 D22 0.00048 0.00000 0.00000 -0.00005 -0.00005 0.00043 D23 -1.93305 -0.00032 0.00000 -0.00176 -0.00177 -1.93482 D24 1.71438 0.00018 0.00000 -0.00499 -0.00499 1.70939 D25 0.43652 0.00002 0.00000 -0.00339 -0.00337 0.43315 D26 -0.38145 0.00002 0.00000 0.00385 0.00382 -0.37763 D27 1.64011 -0.00007 0.00000 -0.00141 -0.00141 1.63871 D28 -0.29342 -0.00039 0.00000 -0.00312 -0.00313 -0.29654 D29 -2.92917 0.00011 0.00000 -0.00636 -0.00635 -2.93552 D30 2.07616 -0.00005 0.00000 -0.00475 -0.00473 2.07142 D31 1.25818 -0.00005 0.00000 0.00249 0.00246 1.26064 D32 2.23763 -0.00044 0.00000 -0.00063 -0.00062 2.23700 D33 -0.00072 0.00000 0.00000 0.00007 0.00007 -0.00064 D34 -2.02312 -0.00021 0.00000 -0.00018 -0.00018 -2.02331 D35 -0.00075 0.00000 0.00000 0.00006 0.00006 -0.00069 D36 -2.23909 0.00044 0.00000 0.00076 0.00076 -2.23833 D37 2.02168 0.00023 0.00000 0.00051 0.00050 2.02219 D38 -2.02317 -0.00023 0.00000 -0.00037 -0.00036 -2.02354 D39 2.02167 0.00021 0.00000 0.00034 0.00033 2.02200 D40 -0.00074 0.00000 0.00000 0.00008 0.00008 -0.00066 D41 -0.00097 0.00000 0.00000 0.00008 0.00008 -0.00089 D42 0.00048 0.00000 0.00000 -0.00005 -0.00005 0.00043 D43 1.13242 -0.00027 0.00000 -0.00207 -0.00207 1.13035 D44 -1.63935 0.00007 0.00000 0.00145 0.00145 -1.63790 D45 0.38265 -0.00002 0.00000 -0.00395 -0.00392 0.37873 D46 1.51459 -0.00029 0.00000 -0.00598 -0.00594 1.50864 D47 -1.25718 0.00006 0.00000 -0.00245 -0.00243 -1.25961 D48 -0.43525 -0.00002 0.00000 0.00327 0.00325 -0.43200 D49 0.69669 -0.00030 0.00000 0.00124 0.00123 0.69792 D50 -2.07508 0.00005 0.00000 0.00476 0.00474 -2.07033 D51 -1.71383 -0.00018 0.00000 0.00495 0.00495 -1.70889 D52 -0.58189 -0.00046 0.00000 0.00292 0.00292 -0.57897 D53 2.92953 -0.00011 0.00000 0.00644 0.00644 2.93596 D54 1.93338 0.00032 0.00000 0.00177 0.00177 1.93515 D55 3.06532 0.00005 0.00000 -0.00026 -0.00025 3.06507 D56 0.29355 0.00039 0.00000 0.00326 0.00327 0.29681 D57 0.00046 0.00000 0.00000 -0.00005 -0.00005 0.00040 D58 -0.38107 0.00001 0.00000 0.00391 0.00388 -0.37719 D59 1.71445 0.00018 0.00000 -0.00505 -0.00505 1.70940 D60 -1.93312 -0.00032 0.00000 -0.00161 -0.00161 -1.93473 D61 0.43615 0.00003 0.00000 -0.00354 -0.00353 0.43262 D62 -1.13128 0.00026 0.00000 0.00207 0.00207 -1.12922 D63 -1.51281 0.00027 0.00000 0.00603 0.00600 -1.50681 D64 0.58271 0.00044 0.00000 -0.00293 -0.00293 0.57978 D65 -3.06486 -0.00006 0.00000 0.00051 0.00051 -3.06435 D66 -0.69559 0.00029 0.00000 -0.00142 -0.00141 -0.69700 D67 1.64050 -0.00008 0.00000 -0.00141 -0.00141 1.63908 D68 1.25897 -0.00008 0.00000 0.00255 0.00252 1.26149 D69 -2.92870 0.00010 0.00000 -0.00642 -0.00641 -2.93510 D70 -0.29308 -0.00040 0.00000 -0.00297 -0.00297 -0.29605 D71 2.07619 -0.00005 0.00000 -0.00491 -0.00488 2.07130 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.028315 0.001800 NO RMS Displacement 0.008260 0.001200 NO Predicted change in Energy=-1.972377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011461 0.365370 0.000158 2 6 0 0.692244 1.583087 0.591903 3 6 0 1.010968 2.801352 0.001106 4 6 0 3.224948 2.802324 0.000372 5 6 0 3.544817 1.584819 0.592062 6 6 0 3.227210 0.366309 0.001051 7 1 0 0.810978 -0.565765 0.523990 8 1 0 0.514007 1.582504 1.668325 9 1 0 3.722907 1.585161 1.668507 10 1 0 3.233383 0.284379 -1.082857 11 1 0 3.428402 -0.564145 0.525830 12 1 0 1.006100 0.284408 -1.083828 13 1 0 0.810179 3.732023 0.525679 14 1 0 1.005384 2.883443 -1.082791 15 1 0 3.230227 2.883438 -1.083611 16 1 0 3.424897 3.733648 0.524092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391006 0.000000 3 C 2.435982 1.390969 0.000000 4 C 3.292152 2.872461 2.213980 0.000000 5 C 2.873204 2.852574 2.872207 1.390946 0.000000 6 C 2.215749 2.873274 3.292592 2.436016 1.391019 7 H 1.087017 2.153201 3.413338 4.176775 3.479011 8 H 2.124066 1.091079 2.124189 3.408699 3.216234 9 H 3.409284 3.216208 3.407925 2.124176 1.091078 10 H 2.473140 3.308905 3.528350 2.741077 2.143242 11 H 2.642335 3.478725 4.176828 3.413299 2.153134 12 H 1.087018 2.143164 2.740824 3.526851 3.308287 13 H 3.413361 2.153188 1.087033 2.640341 3.477519 14 H 2.741077 2.143264 1.087016 2.471090 3.307609 15 H 3.526775 3.307509 2.471530 1.087026 2.143188 16 H 4.176658 3.478059 2.640026 1.087026 2.153246 6 7 8 9 10 6 C 0.000000 7 H 2.642045 0.000000 8 H 3.408871 2.452091 0.000000 9 H 2.124083 3.796805 3.208901 0.000000 10 H 1.087018 3.028655 4.080336 3.082479 0.000000 11 H 1.087021 2.617425 3.795668 2.451931 1.829180 12 H 2.473256 1.829193 3.082459 4.080239 2.227283 13 H 4.176758 4.297788 2.452303 3.794609 4.510605 14 H 3.528057 3.810062 3.082618 4.079229 3.423319 15 H 2.740883 4.509340 4.079637 3.082598 2.599061 16 H 3.413447 5.031651 3.796046 2.452446 3.810041 11 12 13 14 15 11 H 0.000000 12 H 3.029618 0.000000 13 H 5.031118 3.809849 0.000000 14 H 4.510492 2.599036 1.829034 0.000000 15 H 3.809908 3.420775 3.027630 2.224844 0.000000 16 H 4.297794 4.509239 2.614719 3.026378 1.829060 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 1.107347 -1.218339 0.178608 2 6 0 1.426372 -0.000572 -0.413137 3 6 0 1.107456 1.217643 0.177660 4 6 0 -1.106523 1.218266 0.178394 5 6 0 -1.426201 0.000710 -0.413295 6 6 0 -1.108402 -1.217750 0.177716 7 1 0 1.307977 -2.149443 -0.345224 8 1 0 1.604610 -0.001128 -1.489559 9 1 0 -1.604290 0.001025 -1.489741 10 1 0 -1.114562 -1.299680 1.261624 11 1 0 -1.309447 -2.148235 -0.347063 12 1 0 1.112721 -1.299301 1.262594 13 1 0 1.308100 2.148345 -0.346913 14 1 0 1.113028 1.299734 1.261557 15 1 0 -1.111816 1.299379 1.262377 16 1 0 -1.306619 2.149558 -0.345326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478214 3.5649746 2.2826162 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2488639932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542965291 A.U. after 11 cycles Convg = 0.5079D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375513 -0.001677304 -0.000445026 2 6 -0.000981382 -0.000179934 0.000839572 3 6 0.001527448 0.001878120 -0.000524706 4 6 -0.001538454 0.001871848 -0.000512546 5 6 0.001011610 -0.000183375 0.000834255 6 6 -0.001377582 -0.001668175 -0.000444344 7 1 -0.001106511 0.000404629 -0.000156130 8 1 -0.000004988 0.000014796 0.000007025 9 1 -0.000002189 0.000015364 0.000008251 10 1 0.000361578 0.000129973 0.000211708 11 1 0.001101507 0.000403745 -0.000159306 12 1 -0.000364392 0.000123693 0.000210421 13 1 -0.001135288 -0.000419115 -0.000152852 14 1 -0.000443288 -0.000149905 0.000213823 15 1 0.000436126 -0.000144458 0.000217900 16 1 0.001140292 -0.000419902 -0.000148044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878120 RMS 0.000819211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001431694 RMS 0.000274793 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01452 0.00791 0.02323 0.02802 0.03332 Eigenvalues --- 0.03686 0.03717 0.03732 0.04285 0.05003 Eigenvalues --- 0.05109 0.05219 0.05261 0.05453 0.05695 Eigenvalues --- 0.05812 0.07425 0.11106 0.11689 0.12468 Eigenvalues --- 0.13300 0.13315 0.14890 0.15036 0.15092 Eigenvalues --- 0.15136 0.15383 0.16376 0.28945 0.29025 Eigenvalues --- 0.29309 0.29700 0.30182 0.30643 0.32115 Eigenvalues --- 0.32576 0.36437 0.36480 0.38894 0.43086 Eigenvalues --- 0.46805 0.48355 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.34723 -0.34259 0.23922 0.23914 -0.23522 R14 R25 R4 R13 R17 1 -0.23517 0.17711 0.17707 -0.17638 -0.17621 RFO step: Lambda0=1.650384703D-07 Lambda=-8.53542083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00289576 RMS(Int)= 0.00000728 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62862 0.00125 0.00000 0.00299 0.00299 2.63161 R2 4.18716 -0.00019 0.00000 0.00536 0.00536 4.19252 R3 2.05416 -0.00024 0.00000 0.00004 0.00004 2.05421 R4 4.67356 -0.00001 0.00000 0.00705 0.00705 4.68061 R5 4.99329 0.00027 0.00000 0.01480 0.01480 5.00809 R6 2.05417 -0.00017 0.00000 -0.00030 -0.00030 2.05387 R7 2.62855 0.00143 0.00000 0.00298 0.00298 2.63153 R8 5.39058 0.00022 0.00000 0.00920 0.00920 5.39978 R9 2.06184 0.00001 0.00000 0.00008 0.00008 2.06192 R10 4.18382 -0.00023 0.00000 0.00776 0.00776 4.19158 R11 2.05419 -0.00024 0.00000 0.00002 0.00002 2.05422 R12 2.05416 -0.00018 0.00000 -0.00032 -0.00032 2.05384 R13 4.67051 0.00000 0.00000 0.00872 0.00872 4.67923 R14 4.98893 0.00027 0.00000 0.01674 0.01674 5.00567 R15 2.62851 0.00143 0.00000 0.00298 0.00298 2.63149 R16 4.98952 0.00026 0.00000 0.01670 0.01669 5.00622 R17 4.66968 0.00001 0.00000 0.00883 0.00883 4.67851 R18 2.05418 -0.00018 0.00000 -0.00032 -0.00033 2.05386 R19 2.05418 -0.00024 0.00000 0.00002 0.00002 2.05421 R20 2.62865 0.00125 0.00000 0.00299 0.00299 2.63164 R21 2.06184 0.00001 0.00000 0.00008 0.00008 2.06192 R22 4.99274 0.00027 0.00000 0.01485 0.01484 5.00759 R23 2.05417 -0.00017 0.00000 -0.00030 -0.00030 2.05386 R24 2.05417 -0.00024 0.00000 0.00004 0.00004 2.05422 R25 4.67378 0.00000 0.00000 0.00711 0.00711 4.68089 A1 1.80179 -0.00003 0.00000 0.00047 0.00046 1.80225 A2 2.09735 -0.00024 0.00000 -0.00143 -0.00144 2.09590 A3 2.00549 -0.00006 0.00000 -0.00016 -0.00017 2.00533 A4 2.01887 -0.00012 0.00000 0.00001 0.00001 2.01889 A5 2.08093 -0.00006 0.00000 -0.00101 -0.00102 2.07991 A6 1.92695 0.00037 0.00000 0.00490 0.00491 1.93186 A7 1.34026 0.00045 0.00000 0.00765 0.00765 1.34791 A8 1.99967 0.00010 0.00000 -0.00123 -0.00124 1.99843 A9 0.72848 -0.00008 0.00000 -0.00222 -0.00222 0.72627 A10 1.12109 0.00017 0.00000 0.00213 0.00213 1.12323 A11 1.74843 0.00014 0.00000 0.00034 0.00034 1.74877 A12 2.13348 0.00015 0.00000 0.00102 0.00102 2.13450 A13 1.33982 0.00003 0.00000 -0.00047 -0.00047 1.33935 A14 2.04509 -0.00006 0.00000 -0.00052 -0.00052 2.04457 A15 1.33908 0.00004 0.00000 0.00001 0.00001 1.33909 A16 2.04534 -0.00007 0.00000 -0.00065 -0.00065 2.04469 A17 1.73484 0.00000 0.00000 0.00039 0.00039 1.73523 A18 1.80253 -0.00004 0.00000 -0.00001 -0.00001 1.80252 A19 2.09736 -0.00024 0.00000 -0.00120 -0.00121 2.09615 A20 2.08115 -0.00008 0.00000 -0.00093 -0.00094 2.08021 A21 2.00562 -0.00007 0.00000 -0.00062 -0.00063 2.00499 A22 2.02046 -0.00014 0.00000 -0.00056 -0.00056 2.01991 A23 1.99938 0.00011 0.00000 -0.00110 -0.00111 1.99827 A24 1.92753 0.00038 0.00000 0.00463 0.00464 1.93217 A25 1.33970 0.00046 0.00000 0.00762 0.00762 1.34732 A26 1.12018 0.00020 0.00000 0.00208 0.00208 1.12226 A27 1.74727 0.00017 0.00000 0.00013 0.00013 1.74740 A28 0.72904 -0.00008 0.00000 -0.00249 -0.00249 0.72655 A29 1.80230 -0.00004 0.00000 0.00004 0.00004 1.80234 A30 2.01961 -0.00013 0.00000 -0.00045 -0.00046 2.01915 A31 2.00617 -0.00007 0.00000 -0.00064 -0.00065 2.00553 A32 2.08105 -0.00008 0.00000 -0.00093 -0.00094 2.08011 A33 2.09750 -0.00025 0.00000 -0.00120 -0.00121 2.09629 A34 0.72902 -0.00008 0.00000 -0.00249 -0.00249 0.72653 A35 1.74829 0.00017 0.00000 0.00003 0.00003 1.74832 A36 1.33943 0.00046 0.00000 0.00764 0.00764 1.34707 A37 1.12054 0.00020 0.00000 0.00203 0.00203 1.12258 A38 1.92653 0.00039 0.00000 0.00470 0.00471 1.93124 A39 1.99942 0.00011 0.00000 -0.00111 -0.00112 1.99829 A40 1.33928 0.00004 0.00000 -0.00003 -0.00003 1.33924 A41 1.33987 0.00003 0.00000 -0.00049 -0.00049 1.33937 A42 1.73481 0.00000 0.00000 0.00035 0.00035 1.73515 A43 2.13354 0.00015 0.00000 0.00100 0.00100 2.13454 A44 2.04535 -0.00007 0.00000 -0.00066 -0.00066 2.04469 A45 2.04510 -0.00006 0.00000 -0.00054 -0.00054 2.04456 A46 1.80171 -0.00003 0.00000 0.00050 0.00050 1.80221 A47 2.01945 -0.00013 0.00000 -0.00001 -0.00001 2.01943 A48 2.08104 -0.00006 0.00000 -0.00101 -0.00102 2.08002 A49 2.09721 -0.00024 0.00000 -0.00143 -0.00144 2.09577 A50 2.00471 -0.00005 0.00000 -0.00008 -0.00008 2.00463 A51 1.74768 0.00014 0.00000 0.00036 0.00036 1.74805 A52 1.34051 0.00044 0.00000 0.00763 0.00763 1.34814 A53 0.72853 -0.00008 0.00000 -0.00222 -0.00222 0.72630 A54 1.99964 0.00010 0.00000 -0.00122 -0.00124 1.99840 A55 1.12100 0.00017 0.00000 0.00211 0.00211 1.12310 A56 1.92798 0.00036 0.00000 0.00482 0.00482 1.93280 D1 1.12977 0.00000 0.00000 -0.00097 -0.00097 1.12879 D2 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D3 -1.63828 -0.00003 0.00000 -0.00035 -0.00035 -1.63864 D4 3.06462 0.00029 0.00000 0.00600 0.00600 3.07062 D5 1.93525 0.00029 0.00000 0.00694 0.00694 1.94220 D6 0.29657 0.00026 0.00000 0.00662 0.00662 0.30319 D7 0.69782 0.00004 0.00000 -0.00036 -0.00036 0.69746 D8 -0.43154 0.00004 0.00000 0.00058 0.00058 -0.43096 D9 -2.07023 0.00002 0.00000 0.00026 0.00026 -2.06997 D10 1.50765 -0.00008 0.00000 -0.00288 -0.00288 1.50477 D11 0.37829 -0.00008 0.00000 -0.00194 -0.00194 0.37635 D12 -1.26040 -0.00011 0.00000 -0.00226 -0.00226 -1.26266 D13 -0.57938 -0.00012 0.00000 -0.00250 -0.00250 -0.58188 D14 -1.70875 -0.00012 0.00000 -0.00156 -0.00156 -1.71030 D15 2.93575 -0.00014 0.00000 -0.00188 -0.00188 2.93387 D16 -0.00083 0.00000 0.00000 0.00007 0.00007 -0.00076 D17 -1.12930 0.00001 0.00000 0.00114 0.00114 -1.12816 D18 -3.06454 -0.00030 0.00000 -0.00536 -0.00536 -3.06991 D19 0.57966 0.00014 0.00000 0.00213 0.00213 0.58179 D20 -0.69658 -0.00004 0.00000 0.00023 0.00023 -0.69635 D21 -1.50736 0.00009 0.00000 0.00327 0.00327 -1.50409 D22 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D23 -1.93482 -0.00030 0.00000 -0.00654 -0.00654 -1.94136 D24 1.70939 0.00013 0.00000 0.00095 0.00095 1.71034 D25 0.43315 -0.00004 0.00000 -0.00095 -0.00095 0.43220 D26 -0.37763 0.00008 0.00000 0.00209 0.00209 -0.37554 D27 1.63871 0.00003 0.00000 0.00054 0.00054 1.63925 D28 -0.29654 -0.00027 0.00000 -0.00596 -0.00596 -0.30250 D29 -2.93552 0.00017 0.00000 0.00154 0.00153 -2.93399 D30 2.07142 -0.00001 0.00000 -0.00037 -0.00037 2.07106 D31 1.26064 0.00012 0.00000 0.00267 0.00267 1.26331 D32 2.23700 0.00013 0.00000 0.00145 0.00145 2.23845 D33 -0.00064 0.00000 0.00000 0.00005 0.00005 -0.00059 D34 -2.02331 0.00006 0.00000 0.00071 0.00071 -2.02260 D35 -0.00069 0.00000 0.00000 0.00006 0.00006 -0.00063 D36 -2.23833 -0.00013 0.00000 -0.00133 -0.00133 -2.23967 D37 2.02219 -0.00007 0.00000 -0.00068 -0.00068 2.02151 D38 -2.02354 0.00007 0.00000 0.00080 0.00080 -2.02273 D39 2.02200 -0.00006 0.00000 -0.00059 -0.00059 2.02141 D40 -0.00066 0.00000 0.00000 0.00006 0.00006 -0.00060 D41 -0.00089 0.00000 0.00000 0.00008 0.00008 -0.00081 D42 0.00043 0.00000 0.00000 -0.00004 -0.00004 0.00039 D43 1.13035 -0.00001 0.00000 -0.00127 -0.00127 1.12907 D44 -1.63790 -0.00003 0.00000 -0.00055 -0.00055 -1.63845 D45 0.37873 -0.00008 0.00000 -0.00218 -0.00218 0.37655 D46 1.50864 -0.00009 0.00000 -0.00342 -0.00342 1.50523 D47 -1.25961 -0.00012 0.00000 -0.00269 -0.00269 -1.26230 D48 -0.43200 0.00004 0.00000 0.00084 0.00084 -0.43116 D49 0.69792 0.00003 0.00000 -0.00039 -0.00039 0.69753 D50 -2.07033 0.00001 0.00000 0.00033 0.00033 -2.07000 D51 -1.70889 -0.00014 0.00000 -0.00099 -0.00099 -1.70988 D52 -0.57897 -0.00014 0.00000 -0.00223 -0.00223 -0.58120 D53 2.93596 -0.00017 0.00000 -0.00150 -0.00150 2.93446 D54 1.93515 0.00030 0.00000 0.00653 0.00653 1.94168 D55 3.06507 0.00030 0.00000 0.00530 0.00530 3.07036 D56 0.29681 0.00027 0.00000 0.00602 0.00602 0.30284 D57 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D58 -0.37719 0.00008 0.00000 0.00185 0.00185 -0.37534 D59 1.70940 0.00012 0.00000 0.00148 0.00147 1.71087 D60 -1.93473 -0.00029 0.00000 -0.00700 -0.00700 -1.94173 D61 0.43262 -0.00004 0.00000 -0.00067 -0.00067 0.43195 D62 -1.12922 0.00000 0.00000 0.00097 0.00097 -1.12824 D63 -1.50681 0.00008 0.00000 0.00285 0.00285 -1.50396 D64 0.57978 0.00012 0.00000 0.00248 0.00248 0.58226 D65 -3.06435 -0.00029 0.00000 -0.00600 -0.00599 -3.07034 D66 -0.69700 -0.00004 0.00000 0.00033 0.00033 -0.69666 D67 1.63908 0.00002 0.00000 0.00023 0.00023 1.63931 D68 1.26149 0.00010 0.00000 0.00211 0.00211 1.26360 D69 -2.93510 0.00014 0.00000 0.00173 0.00173 -2.93337 D70 -0.29605 -0.00027 0.00000 -0.00674 -0.00674 -0.30279 D71 2.07130 -0.00002 0.00000 -0.00042 -0.00041 2.07089 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.015364 0.001800 NO RMS Displacement 0.002895 0.001200 NO Predicted change in Energy=-4.266819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010044 0.363647 0.000439 2 6 0 0.689835 1.583037 0.591929 3 6 0 1.008918 2.803084 0.001287 4 6 0 3.227004 2.804072 0.000635 5 6 0 3.547277 1.584755 0.592090 6 6 0 3.228631 0.364613 0.001275 7 1 0 0.803321 -0.566646 0.523388 8 1 0 0.511167 1.582523 1.668322 9 1 0 3.725744 1.585100 1.668516 10 1 0 3.236175 0.282676 -1.082463 11 1 0 3.436082 -0.565033 0.525095 12 1 0 1.003222 0.282600 -1.083374 13 1 0 0.802049 3.732952 0.524945 14 1 0 1.002192 2.885157 -1.082433 15 1 0 3.233442 2.885247 -1.083164 16 1 0 3.433008 3.734571 0.523501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392590 0.000000 3 C 2.439438 1.392547 0.000000 4 C 3.297058 2.877114 2.218087 0.000000 5 C 2.877274 2.857442 2.876915 1.392526 0.000000 6 C 2.218587 2.877310 3.297464 2.439460 1.392604 7 H 1.087040 2.153767 3.416130 4.184406 3.487483 8 H 2.125176 1.091121 2.125213 3.413083 3.221217 9 H 3.413130 3.221147 3.412372 2.125197 1.091120 10 H 2.476872 3.313363 3.533787 2.744198 2.143904 11 H 2.650165 3.487197 4.184461 3.416086 2.153704 12 H 1.086861 2.143826 2.743969 3.532436 3.312854 13 H 3.416224 2.153883 1.087045 2.649175 3.486479 14 H 2.744209 2.143962 1.086845 2.475763 3.312481 15 H 3.532160 3.312344 2.476144 1.086853 2.143886 16 H 4.184193 3.486944 2.648884 1.087039 2.153942 6 7 8 9 10 6 C 0.000000 7 H 2.649900 0.000000 8 H 3.412764 2.452582 0.000000 9 H 2.125183 3.805507 3.214578 0.000000 10 H 1.086857 3.036261 4.084372 3.082835 0.000000 11 H 1.087044 2.632762 3.804483 2.452424 1.828337 12 H 2.477021 1.828350 3.082816 4.084303 2.232953 13 H 4.184285 4.299598 2.452808 3.803816 4.518090 14 H 3.533355 3.812237 3.082956 4.083578 3.429809 15 H 2.744017 4.516864 4.083937 3.082935 2.602572 16 H 3.416300 5.041400 3.805138 2.452953 3.812275 11 12 13 14 15 11 H 0.000000 12 H 3.037180 0.000000 13 H 5.040913 3.812098 0.000000 14 H 4.517940 2.602557 1.828245 0.000000 15 H 3.812085 3.427484 3.035835 2.231250 0.000000 16 H 4.299605 4.516858 2.630960 3.034699 1.828264 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 1.108810 -1.220021 0.178437 2 6 0 1.428788 -0.000570 -0.413054 3 6 0 1.109474 1.219417 0.177588 4 6 0 -1.108613 1.219984 0.178241 5 6 0 -1.428654 0.000606 -0.413215 6 6 0 -1.109777 -1.219476 0.177600 7 1 0 1.315709 -2.150275 -0.344513 8 1 0 1.607456 -0.001050 -1.489447 9 1 0 -1.607122 0.000917 -1.489641 10 1 0 -1.117306 -1.301414 1.261338 11 1 0 -1.317052 -2.149161 -0.346220 12 1 0 1.115647 -1.301067 1.262250 13 1 0 1.316167 2.149323 -0.346070 14 1 0 1.116184 1.301490 1.261309 15 1 0 -1.115065 1.301157 1.262039 16 1 0 -1.314793 2.150443 -0.344626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4389829 3.5531744 2.2752530 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9880458545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543028247 A.U. after 9 cycles Convg = 0.3100D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000421 -0.000441270 0.000005348 2 6 -0.000068237 -0.000034561 -0.000016023 3 6 0.001048613 0.000504737 -0.000022451 4 6 -0.001055635 0.000502629 -0.000013221 5 6 0.000086297 -0.000040637 -0.000018946 6 6 -0.001003044 -0.000434029 0.000005080 7 1 -0.000771493 0.000387504 -0.000028488 8 1 -0.000065189 0.000008020 -0.000040335 9 1 0.000062836 0.000008995 -0.000039542 10 1 0.000166303 0.000163449 0.000058628 11 1 0.000766368 0.000386509 -0.000032070 12 1 -0.000166122 0.000157676 0.000058956 13 1 -0.000804017 -0.000405141 -0.000017915 14 1 -0.000218142 -0.000181195 0.000055385 15 1 0.000212525 -0.000176119 0.000058384 16 1 0.000808514 -0.000406567 -0.000012789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055635 RMS 0.000421555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000351205 RMS 0.000127408 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01454 0.01038 0.02320 0.02801 0.02810 Eigenvalues --- 0.03389 0.03684 0.03732 0.04284 0.04569 Eigenvalues --- 0.05016 0.05120 0.05223 0.05463 0.05697 Eigenvalues --- 0.05812 0.07424 0.11098 0.11694 0.12464 Eigenvalues --- 0.13184 0.13303 0.14874 0.14958 0.15029 Eigenvalues --- 0.15134 0.15381 0.16383 0.28939 0.29027 Eigenvalues --- 0.29250 0.29716 0.30021 0.30650 0.32096 Eigenvalues --- 0.32564 0.36437 0.36476 0.38925 0.43110 Eigenvalues --- 0.46806 0.48716 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.35505 -0.33481 0.24389 0.24379 -0.23163 R14 R25 R4 R13 R17 1 -0.23158 0.18215 0.18210 -0.17219 -0.17204 RFO step: Lambda0=8.090763958D-09 Lambda=-8.22579465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416841 RMS(Int)= 0.00002577 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00001370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 -0.00008 0.00000 -0.00002 -0.00002 2.63159 R2 4.19252 -0.00018 0.00000 0.00344 0.00345 4.19597 R3 2.05421 -0.00020 0.00000 0.00004 0.00006 2.05427 R4 4.68061 -0.00005 0.00000 0.00738 0.00738 4.68799 R5 5.00809 0.00015 0.00000 0.02128 0.02126 5.02935 R6 2.05387 -0.00005 0.00000 0.00005 0.00005 2.05392 R7 2.63153 -0.00005 0.00000 0.00034 0.00033 2.63187 R8 5.39978 -0.00016 0.00000 0.00720 0.00721 5.40699 R9 2.06192 -0.00003 0.00000 -0.00003 -0.00003 2.06189 R10 4.19158 -0.00019 0.00000 0.00299 0.00300 4.19458 R11 2.05422 -0.00021 0.00000 0.00004 0.00006 2.05428 R12 2.05384 -0.00006 0.00000 0.00008 0.00008 2.05391 R13 4.67923 -0.00004 0.00000 0.00795 0.00796 4.68720 R14 5.00567 0.00017 0.00000 0.02168 0.02166 5.02732 R15 2.63149 -0.00005 0.00000 0.00035 0.00034 2.63184 R16 5.00622 0.00016 0.00000 0.02159 0.02157 5.02779 R17 4.67851 -0.00004 0.00000 0.00815 0.00815 4.68667 R18 2.05386 -0.00006 0.00000 0.00007 0.00007 2.05393 R19 2.05421 -0.00021 0.00000 0.00004 0.00006 2.05427 R20 2.63164 -0.00008 0.00000 -0.00002 -0.00002 2.63162 R21 2.06192 -0.00003 0.00000 -0.00003 -0.00003 2.06189 R22 5.00759 0.00015 0.00000 0.02137 0.02136 5.02894 R23 2.05386 -0.00005 0.00000 0.00005 0.00004 2.05391 R24 2.05422 -0.00020 0.00000 0.00004 0.00006 2.05427 R25 4.68089 -0.00005 0.00000 0.00745 0.00745 4.68834 A1 1.80225 0.00001 0.00000 0.00071 0.00071 1.80297 A2 2.09590 -0.00027 0.00000 -0.00378 -0.00382 2.09209 A3 2.00533 -0.00001 0.00000 -0.00028 -0.00028 2.00504 A4 2.01889 -0.00009 0.00000 -0.00033 -0.00033 2.01856 A5 2.07991 -0.00005 0.00000 -0.00209 -0.00211 2.07780 A6 1.93186 0.00032 0.00000 0.00989 0.00991 1.94177 A7 1.34791 0.00034 0.00000 0.01355 0.01357 1.36148 A8 1.99843 0.00017 0.00000 -0.00080 -0.00084 1.99758 A9 0.72627 -0.00002 0.00000 -0.00268 -0.00269 0.72358 A10 1.12323 0.00008 0.00000 0.00312 0.00312 1.12635 A11 1.74877 0.00011 0.00000 0.00132 0.00132 1.75009 A12 2.13450 -0.00001 0.00000 0.00008 0.00007 2.13457 A13 1.33935 -0.00001 0.00000 -0.00072 -0.00072 1.33863 A14 2.04457 0.00001 0.00000 0.00006 0.00007 2.04464 A15 1.33909 -0.00001 0.00000 -0.00076 -0.00076 1.33833 A16 2.04469 0.00000 0.00000 -0.00025 -0.00025 2.04444 A17 1.73523 0.00003 0.00000 0.00139 0.00139 1.73662 A18 1.80252 0.00001 0.00000 0.00075 0.00075 1.80326 A19 2.09615 -0.00028 0.00000 -0.00410 -0.00413 2.09202 A20 2.08021 -0.00007 0.00000 -0.00233 -0.00236 2.07785 A21 2.00499 -0.00001 0.00000 -0.00018 -0.00019 2.00481 A22 2.01991 -0.00010 0.00000 -0.00049 -0.00049 2.01941 A23 1.99827 0.00019 0.00000 -0.00069 -0.00074 1.99752 A24 1.93217 0.00034 0.00000 0.01020 0.01021 1.94238 A25 1.34732 0.00035 0.00000 0.01400 0.01402 1.36134 A26 1.12226 0.00009 0.00000 0.00377 0.00377 1.12603 A27 1.74740 0.00014 0.00000 0.00204 0.00205 1.74945 A28 0.72655 -0.00002 0.00000 -0.00273 -0.00274 0.72381 A29 1.80234 0.00001 0.00000 0.00083 0.00084 1.80317 A30 2.01915 -0.00010 0.00000 -0.00030 -0.00030 2.01885 A31 2.00553 -0.00001 0.00000 -0.00023 -0.00024 2.00528 A32 2.08011 -0.00006 0.00000 -0.00233 -0.00236 2.07775 A33 2.09629 -0.00028 0.00000 -0.00410 -0.00414 2.09215 A34 0.72653 -0.00002 0.00000 -0.00273 -0.00274 0.72380 A35 1.74832 0.00013 0.00000 0.00185 0.00185 1.75017 A36 1.34707 0.00035 0.00000 0.01404 0.01406 1.36113 A37 1.12258 0.00009 0.00000 0.00368 0.00369 1.12626 A38 1.93124 0.00034 0.00000 0.01035 0.01037 1.94160 A39 1.99829 0.00019 0.00000 -0.00070 -0.00076 1.99754 A40 1.33924 -0.00001 0.00000 -0.00083 -0.00083 1.33841 A41 1.33937 -0.00001 0.00000 -0.00076 -0.00076 1.33862 A42 1.73515 0.00003 0.00000 0.00133 0.00133 1.73649 A43 2.13454 -0.00001 0.00000 0.00005 0.00004 2.13459 A44 2.04469 0.00000 0.00000 -0.00026 -0.00026 2.04444 A45 2.04456 0.00001 0.00000 0.00004 0.00004 2.04460 A46 1.80221 0.00001 0.00000 0.00076 0.00076 1.80297 A47 2.01943 -0.00009 0.00000 -0.00040 -0.00040 2.01904 A48 2.08002 -0.00006 0.00000 -0.00209 -0.00212 2.07790 A49 2.09577 -0.00026 0.00000 -0.00377 -0.00380 2.09197 A50 2.00463 0.00000 0.00000 -0.00011 -0.00012 2.00451 A51 1.74805 0.00012 0.00000 0.00140 0.00140 1.74945 A52 1.34814 0.00033 0.00000 0.01351 0.01353 1.36167 A53 0.72630 -0.00002 0.00000 -0.00270 -0.00270 0.72360 A54 1.99840 0.00017 0.00000 -0.00079 -0.00084 1.99757 A55 1.12310 0.00008 0.00000 0.00309 0.00309 1.12620 A56 1.93280 0.00032 0.00000 0.00972 0.00973 1.94253 D1 1.12879 -0.00001 0.00000 -0.00168 -0.00168 1.12711 D2 0.00037 0.00000 0.00000 -0.00007 -0.00007 0.00030 D3 -1.63864 -0.00003 0.00000 -0.00129 -0.00129 -1.63992 D4 3.07062 0.00019 0.00000 0.01049 0.01048 3.08110 D5 1.94220 0.00020 0.00000 0.01211 0.01210 1.95429 D6 0.30319 0.00018 0.00000 0.01089 0.01088 0.31407 D7 0.69746 -0.00002 0.00000 -0.00132 -0.00132 0.69614 D8 -0.43096 0.00000 0.00000 0.00029 0.00029 -0.43067 D9 -2.06997 -0.00003 0.00000 -0.00093 -0.00093 -2.07090 D10 1.50477 -0.00005 0.00000 -0.00446 -0.00447 1.50030 D11 0.37635 -0.00004 0.00000 -0.00284 -0.00285 0.37349 D12 -1.26266 -0.00007 0.00000 -0.00407 -0.00407 -1.26673 D13 -0.58188 -0.00009 0.00000 -0.00425 -0.00424 -0.58612 D14 -1.71030 -0.00007 0.00000 -0.00263 -0.00262 -1.71292 D15 2.93387 -0.00010 0.00000 -0.00385 -0.00384 2.93003 D16 -0.00076 0.00000 0.00000 0.00014 0.00014 -0.00062 D17 -1.12816 0.00001 0.00000 0.00151 0.00151 -1.12664 D18 -3.06991 -0.00019 0.00000 -0.01101 -0.01099 -3.08090 D19 0.58179 0.00010 0.00000 0.00472 0.00471 0.58650 D20 -0.69635 0.00001 0.00000 0.00106 0.00106 -0.69529 D21 -1.50409 0.00005 0.00000 0.00426 0.00427 -1.49982 D22 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00031 D23 -1.94136 -0.00021 0.00000 -0.01260 -0.01259 -1.95395 D24 1.71034 0.00008 0.00000 0.00313 0.00312 1.71346 D25 0.43220 0.00000 0.00000 -0.00053 -0.00053 0.43167 D26 -0.37554 0.00004 0.00000 0.00267 0.00268 -0.37286 D27 1.63925 0.00003 0.00000 0.00118 0.00118 1.64043 D28 -0.30250 -0.00018 0.00000 -0.01134 -0.01132 -0.31383 D29 -2.93399 0.00011 0.00000 0.00439 0.00438 -2.92961 D30 2.07106 0.00003 0.00000 0.00073 0.00073 2.07179 D31 1.26331 0.00007 0.00000 0.00393 0.00394 1.26726 D32 2.23845 0.00000 0.00000 0.00093 0.00093 2.23938 D33 -0.00059 0.00000 0.00000 0.00011 0.00011 -0.00048 D34 -2.02260 -0.00001 0.00000 0.00037 0.00037 -2.02223 D35 -0.00063 0.00000 0.00000 0.00013 0.00013 -0.00050 D36 -2.23967 0.00001 0.00000 -0.00070 -0.00069 -2.24036 D37 2.02151 0.00000 0.00000 -0.00044 -0.00044 2.02107 D38 -2.02273 0.00000 0.00000 0.00070 0.00069 -2.02204 D39 2.02141 0.00001 0.00000 -0.00013 -0.00013 2.02129 D40 -0.00060 0.00000 0.00000 0.00013 0.00013 -0.00047 D41 -0.00081 0.00000 0.00000 0.00017 0.00017 -0.00064 D42 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00031 D43 1.12907 -0.00002 0.00000 -0.00177 -0.00177 1.12731 D44 -1.63845 -0.00003 0.00000 -0.00125 -0.00124 -1.63970 D45 0.37655 -0.00004 0.00000 -0.00286 -0.00287 0.37367 D46 1.50523 -0.00006 0.00000 -0.00455 -0.00456 1.50067 D47 -1.26230 -0.00007 0.00000 -0.00403 -0.00404 -1.26634 D48 -0.43116 0.00000 0.00000 0.00032 0.00031 -0.43084 D49 0.69753 -0.00002 0.00000 -0.00137 -0.00137 0.69615 D50 -2.07000 -0.00003 0.00000 -0.00085 -0.00085 -2.07085 D51 -1.70988 -0.00008 0.00000 -0.00322 -0.00321 -1.71309 D52 -0.58120 -0.00010 0.00000 -0.00491 -0.00490 -0.58609 D53 2.93446 -0.00011 0.00000 -0.00438 -0.00437 2.93009 D54 1.94168 0.00021 0.00000 0.01256 0.01255 1.95423 D55 3.07036 0.00019 0.00000 0.01087 0.01086 3.08122 D56 0.30284 0.00018 0.00000 0.01140 0.01138 0.31422 D57 0.00037 0.00000 0.00000 -0.00007 -0.00007 0.00030 D58 -0.37534 0.00004 0.00000 0.00265 0.00266 -0.37269 D59 1.71087 0.00007 0.00000 0.00248 0.00247 1.71334 D60 -1.94173 -0.00020 0.00000 -0.01222 -0.01221 -1.95394 D61 0.43195 0.00000 0.00000 -0.00048 -0.00048 0.43147 D62 -1.12824 0.00002 0.00000 0.00165 0.00165 -1.12659 D63 -1.50396 0.00005 0.00000 0.00437 0.00438 -1.49958 D64 0.58226 0.00009 0.00000 0.00420 0.00419 0.58645 D65 -3.07034 -0.00019 0.00000 -0.01050 -0.01049 -3.08083 D66 -0.69666 0.00002 0.00000 0.00124 0.00124 -0.69542 D67 1.63931 0.00003 0.00000 0.00107 0.00107 1.64038 D68 1.26360 0.00006 0.00000 0.00379 0.00379 1.26739 D69 -2.93337 0.00010 0.00000 0.00362 0.00361 -2.92977 D70 -0.30279 -0.00018 0.00000 -0.01108 -0.01107 -0.31386 D71 2.07089 0.00003 0.00000 0.00066 0.00066 2.07155 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.024084 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-4.125724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009131 0.363560 0.001044 2 6 0 0.687966 1.583001 0.591886 3 6 0 1.008130 2.803192 0.001709 4 6 0 3.227804 2.804215 0.001226 5 6 0 3.549224 1.584687 0.592053 6 6 0 3.229541 0.364577 0.001756 7 1 0 0.790951 -0.564879 0.522700 8 1 0 0.507802 1.582715 1.668012 9 1 0 3.729121 1.585115 1.668224 10 1 0 3.239548 0.283856 -1.082077 11 1 0 3.448492 -0.563284 0.524124 12 1 0 0.999688 0.283565 -1.082853 13 1 0 0.789304 3.731094 0.524057 14 1 0 0.998281 2.883977 -1.082124 15 1 0 3.237417 2.884268 -1.082670 16 1 0 3.445712 3.732695 0.522920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392580 0.000000 3 C 2.439633 1.392724 0.000000 4 C 3.298380 2.879413 2.219674 0.000000 5 C 2.879673 2.861258 2.879309 1.392708 0.000000 6 C 2.220411 2.879656 3.298714 2.439639 1.392593 7 H 1.087072 2.151460 3.415040 4.190582 3.497643 8 H 2.125195 1.091103 2.125196 3.415941 3.226134 9 H 3.416143 3.226009 3.415373 2.125183 1.091104 10 H 2.480779 3.316701 3.535657 2.743336 2.142608 11 H 2.661416 3.497375 4.190638 3.414993 2.151404 12 H 1.086886 2.142535 2.743150 3.534601 3.316377 13 H 3.414989 2.151551 1.087076 2.660590 3.496977 14 H 2.743333 2.142696 1.086885 2.480077 3.316374 15 H 3.534638 3.316193 2.480357 1.086891 2.142623 16 H 4.190508 3.497299 2.660346 1.087071 2.151612 6 7 8 9 10 6 C 0.000000 7 H 2.661201 0.000000 8 H 3.415865 2.450321 0.000000 9 H 2.125185 3.816745 3.221320 0.000000 10 H 1.086881 3.048161 4.088088 3.081738 0.000000 11 H 1.087075 2.657541 3.815946 2.450171 1.827891 12 H 2.480965 1.827902 3.081720 4.088063 2.239861 13 H 4.190584 4.295973 2.450186 3.815346 4.524026 14 H 3.535633 3.809600 3.081737 4.087658 3.432770 15 H 2.743153 4.523165 4.087920 3.081719 2.600413 16 H 3.415050 5.051425 3.816408 2.450335 3.809594 11 12 13 14 15 11 H 0.000000 12 H 3.048962 0.000000 13 H 5.051036 3.809446 0.000000 14 H 4.524066 2.600413 1.827867 0.000000 15 H 3.809456 3.430902 3.048269 2.239136 0.000000 16 H 4.295980 4.523056 2.656409 3.047360 1.827877 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 1.109812 -1.220038 0.178051 2 6 0 1.430667 -0.000515 -0.412791 3 6 0 1.110192 1.219594 0.177386 4 6 0 -1.109482 1.220052 0.177869 5 6 0 -1.430591 0.000442 -0.412958 6 6 0 -1.110598 -1.219587 0.177338 7 1 0 1.328228 -2.148421 -0.343605 8 1 0 1.610831 -0.000756 -1.488917 9 1 0 -1.610489 0.000825 -1.489129 10 1 0 -1.120585 -1.300310 1.261172 11 1 0 -1.329312 -2.147503 -0.345029 12 1 0 1.119275 -1.300031 1.261948 13 1 0 1.328782 2.147552 -0.344962 14 1 0 1.120021 1.300382 1.261219 15 1 0 -1.119115 1.300102 1.261765 16 1 0 -1.327627 2.148476 -0.343825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409408 3.5433996 2.2713764 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8806958623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543073998 A.U. after 10 cycles Convg = 0.3921D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396448 -0.000460113 -0.000036823 2 6 0.000467524 0.000026360 0.000086304 3 6 0.000487254 0.000450544 -0.000049114 4 6 -0.000489685 0.000451738 -0.000046157 5 6 -0.000468460 0.000020376 0.000088227 6 6 -0.000397147 -0.000456277 -0.000038821 7 1 -0.000139094 0.000178310 -0.000004738 8 1 -0.000155524 -0.000009616 -0.000020954 9 1 0.000159799 -0.000007605 -0.000021651 10 1 -0.000156392 0.000093373 0.000012811 11 1 0.000134407 0.000176228 -0.000008380 12 1 0.000160641 0.000088509 0.000014326 13 1 -0.000153319 -0.000182795 -0.000007054 14 1 0.000127283 -0.000094295 0.000016007 15 1 -0.000130900 -0.000089559 0.000017898 16 1 0.000157163 -0.000185179 -0.000001883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489685 RMS 0.000226658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202443 RMS 0.000061882 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01459 0.01088 0.01840 0.02318 0.02800 Eigenvalues --- 0.03373 0.03678 0.03732 0.04211 0.04282 Eigenvalues --- 0.05045 0.05144 0.05233 0.05488 0.05727 Eigenvalues --- 0.05811 0.07422 0.11094 0.11710 0.12458 Eigenvalues --- 0.13032 0.13285 0.14821 0.14847 0.15015 Eigenvalues --- 0.15131 0.15378 0.16395 0.28903 0.29008 Eigenvalues --- 0.29091 0.29724 0.29854 0.30639 0.32046 Eigenvalues --- 0.32529 0.36437 0.36474 0.38969 0.43130 Eigenvalues --- 0.46799 0.48805 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.35526 -0.33501 0.24653 0.24644 -0.23070 R14 R25 R4 R13 R17 1 -0.23065 0.18318 0.18312 -0.17214 -0.17197 RFO step: Lambda0=1.471275078D-08 Lambda=-1.31492818D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088659 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63159 0.00017 0.00000 0.00048 0.00048 2.63208 R2 4.19597 -0.00016 0.00000 -0.00835 -0.00835 4.18762 R3 2.05427 -0.00008 0.00000 -0.00007 -0.00007 2.05420 R4 4.68799 -0.00014 0.00000 -0.00544 -0.00544 4.68256 R5 5.02935 -0.00004 0.00000 -0.00299 -0.00299 5.02636 R6 2.05392 0.00001 0.00000 -0.00005 -0.00005 2.05386 R7 2.63187 0.00016 0.00000 0.00045 0.00045 2.63232 R8 5.40699 -0.00020 0.00000 -0.00647 -0.00647 5.40052 R9 2.06189 0.00001 0.00000 -0.00001 -0.00001 2.06188 R10 4.19458 -0.00018 0.00000 -0.00804 -0.00804 4.18654 R11 2.05428 -0.00007 0.00000 -0.00007 -0.00006 2.05421 R12 2.05391 0.00001 0.00000 -0.00005 -0.00005 2.05387 R13 4.68720 -0.00014 0.00000 -0.00491 -0.00491 4.68228 R14 5.02732 -0.00004 0.00000 -0.00250 -0.00250 5.02483 R15 2.63184 0.00016 0.00000 0.00045 0.00045 2.63229 R16 5.02779 -0.00005 0.00000 -0.00253 -0.00253 5.02526 R17 4.68667 -0.00014 0.00000 -0.00487 -0.00487 4.68180 R18 2.05393 0.00001 0.00000 -0.00005 -0.00005 2.05388 R19 2.05427 -0.00008 0.00000 -0.00007 -0.00006 2.05420 R20 2.63162 0.00016 0.00000 0.00048 0.00048 2.63210 R21 2.06189 0.00000 0.00000 -0.00001 -0.00001 2.06188 R22 5.02894 -0.00004 0.00000 -0.00296 -0.00296 5.02598 R23 2.05391 0.00001 0.00000 -0.00005 -0.00005 2.05385 R24 2.05427 -0.00007 0.00000 -0.00007 -0.00007 2.05420 R25 4.68834 -0.00014 0.00000 -0.00546 -0.00545 4.68289 A1 1.80297 -0.00002 0.00000 0.00032 0.00032 1.80329 A2 2.09209 -0.00009 0.00000 -0.00104 -0.00105 2.09104 A3 2.00504 -0.00002 0.00000 0.00023 0.00023 2.00527 A4 2.01856 -0.00005 0.00000 0.00038 0.00038 2.01894 A5 2.07780 -0.00001 0.00000 -0.00092 -0.00093 2.07687 A6 1.94177 0.00012 0.00000 0.00291 0.00291 1.94469 A7 1.36148 0.00011 0.00000 0.00283 0.00283 1.36432 A8 1.99758 0.00007 0.00000 -0.00015 -0.00016 1.99743 A9 0.72358 0.00002 0.00000 0.00055 0.00055 0.72413 A10 1.12635 -0.00002 0.00000 0.00058 0.00058 1.12693 A11 1.75009 0.00002 0.00000 0.00118 0.00118 1.75127 A12 2.13457 0.00007 0.00000 0.00019 0.00019 2.13477 A13 1.33863 0.00002 0.00000 -0.00032 -0.00032 1.33831 A14 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04451 A15 1.33833 0.00002 0.00000 -0.00026 -0.00026 1.33807 A16 2.04444 -0.00002 0.00000 -0.00005 -0.00005 2.04439 A17 1.73662 0.00002 0.00000 0.00079 0.00079 1.73740 A18 1.80326 -0.00002 0.00000 0.00026 0.00026 1.80352 A19 2.09202 -0.00009 0.00000 -0.00111 -0.00111 2.09091 A20 2.07785 -0.00002 0.00000 -0.00094 -0.00094 2.07691 A21 2.00481 -0.00002 0.00000 0.00021 0.00020 2.00501 A22 2.01941 -0.00005 0.00000 0.00024 0.00024 2.01966 A23 1.99752 0.00008 0.00000 -0.00016 -0.00016 1.99736 A24 1.94238 0.00013 0.00000 0.00294 0.00294 1.94533 A25 1.36134 0.00011 0.00000 0.00296 0.00297 1.36430 A26 1.12603 -0.00001 0.00000 0.00080 0.00080 1.12683 A27 1.74945 0.00004 0.00000 0.00136 0.00136 1.75081 A28 0.72381 0.00002 0.00000 0.00047 0.00047 0.72429 A29 1.80317 -0.00002 0.00000 0.00027 0.00027 1.80345 A30 2.01885 -0.00005 0.00000 0.00030 0.00029 2.01914 A31 2.00528 -0.00002 0.00000 0.00017 0.00017 2.00546 A32 2.07775 -0.00002 0.00000 -0.00094 -0.00094 2.07681 A33 2.09215 -0.00010 0.00000 -0.00111 -0.00111 2.09103 A34 0.72380 0.00002 0.00000 0.00047 0.00047 0.72427 A35 1.75017 0.00003 0.00000 0.00130 0.00130 1.75147 A36 1.36113 0.00012 0.00000 0.00298 0.00298 1.36411 A37 1.12626 -0.00001 0.00000 0.00078 0.00078 1.12704 A38 1.94160 0.00013 0.00000 0.00300 0.00300 1.94460 A39 1.99754 0.00008 0.00000 -0.00016 -0.00016 1.99737 A40 1.33841 0.00002 0.00000 -0.00027 -0.00027 1.33814 A41 1.33862 0.00002 0.00000 -0.00033 -0.00033 1.33829 A42 1.73649 0.00002 0.00000 0.00079 0.00079 1.73728 A43 2.13459 0.00007 0.00000 0.00019 0.00019 2.13478 A44 2.04444 -0.00002 0.00000 -0.00005 -0.00005 2.04439 A45 2.04460 -0.00003 0.00000 -0.00013 -0.00013 2.04448 A46 1.80297 -0.00002 0.00000 0.00033 0.00033 1.80330 A47 2.01904 -0.00006 0.00000 0.00035 0.00035 2.01939 A48 2.07790 -0.00002 0.00000 -0.00093 -0.00093 2.07697 A49 2.09197 -0.00008 0.00000 -0.00103 -0.00104 2.09093 A50 2.00451 -0.00002 0.00000 0.00028 0.00028 2.00479 A51 1.74945 0.00002 0.00000 0.00122 0.00122 1.75067 A52 1.36167 0.00011 0.00000 0.00282 0.00282 1.36449 A53 0.72360 0.00002 0.00000 0.00055 0.00055 0.72415 A54 1.99757 0.00007 0.00000 -0.00015 -0.00016 1.99741 A55 1.12620 -0.00002 0.00000 0.00059 0.00059 1.12679 A56 1.94253 0.00012 0.00000 0.00285 0.00285 1.94538 D1 1.12711 0.00001 0.00000 -0.00073 -0.00073 1.12638 D2 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D3 -1.63992 -0.00004 0.00000 -0.00079 -0.00079 -1.64071 D4 3.08110 0.00006 0.00000 0.00252 0.00252 3.08362 D5 1.95429 0.00005 0.00000 0.00323 0.00323 1.95752 D6 0.31407 0.00001 0.00000 0.00247 0.00247 0.31653 D7 0.69614 -0.00001 0.00000 -0.00147 -0.00147 0.69467 D8 -0.43067 -0.00002 0.00000 -0.00076 -0.00076 -0.43143 D9 -2.07090 -0.00006 0.00000 -0.00153 -0.00153 -2.07242 D10 1.50030 0.00000 0.00000 -0.00074 -0.00074 1.49956 D11 0.37349 -0.00001 0.00000 -0.00003 -0.00003 0.37347 D12 -1.26673 -0.00005 0.00000 -0.00079 -0.00079 -1.26752 D13 -0.58612 0.00003 0.00000 -0.00197 -0.00197 -0.58809 D14 -1.71292 0.00002 0.00000 -0.00126 -0.00126 -1.71419 D15 2.93003 -0.00002 0.00000 -0.00202 -0.00202 2.92801 D16 -0.00062 0.00000 0.00000 0.00005 0.00005 -0.00057 D17 -1.12664 -0.00001 0.00000 0.00071 0.00071 -1.12593 D18 -3.08090 -0.00007 0.00000 -0.00257 -0.00257 -3.08347 D19 0.58650 -0.00002 0.00000 0.00210 0.00210 0.58860 D20 -0.69529 0.00001 0.00000 0.00136 0.00136 -0.69392 D21 -1.49982 0.00000 0.00000 0.00074 0.00074 -1.49908 D22 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00029 D23 -1.95395 -0.00006 0.00000 -0.00331 -0.00331 -1.95725 D24 1.71346 -0.00001 0.00000 0.00136 0.00136 1.71482 D25 0.43167 0.00002 0.00000 0.00062 0.00062 0.43229 D26 -0.37286 0.00001 0.00000 0.00000 0.00000 -0.37286 D27 1.64043 0.00003 0.00000 0.00075 0.00075 1.64118 D28 -0.31383 -0.00002 0.00000 -0.00253 -0.00253 -0.31636 D29 -2.92961 0.00003 0.00000 0.00214 0.00214 -2.92747 D30 2.07179 0.00005 0.00000 0.00140 0.00140 2.07319 D31 1.26726 0.00004 0.00000 0.00078 0.00078 1.26804 D32 2.23938 0.00006 0.00000 0.00055 0.00055 2.23993 D33 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D34 -2.02223 0.00003 0.00000 0.00034 0.00034 -2.02190 D35 -0.00050 0.00000 0.00000 0.00004 0.00004 -0.00045 D36 -2.24036 -0.00005 0.00000 -0.00046 -0.00046 -2.24082 D37 2.02107 -0.00002 0.00000 -0.00017 -0.00017 2.02091 D38 -2.02204 0.00002 0.00000 0.00025 0.00025 -2.02179 D39 2.02129 -0.00003 0.00000 -0.00025 -0.00025 2.02103 D40 -0.00047 0.00000 0.00000 0.00004 0.00004 -0.00043 D41 -0.00064 0.00000 0.00000 0.00006 0.00006 -0.00059 D42 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00029 D43 1.12731 0.00001 0.00000 -0.00078 -0.00078 1.12653 D44 -1.63970 -0.00004 0.00000 -0.00081 -0.00081 -1.64050 D45 0.37367 -0.00001 0.00000 -0.00007 -0.00007 0.37360 D46 1.50067 0.00000 0.00000 -0.00083 -0.00083 1.49984 D47 -1.26634 -0.00005 0.00000 -0.00085 -0.00085 -1.26719 D48 -0.43084 -0.00002 0.00000 -0.00070 -0.00070 -0.43154 D49 0.69615 -0.00001 0.00000 -0.00145 -0.00145 0.69470 D50 -2.07085 -0.00005 0.00000 -0.00148 -0.00148 -2.07233 D51 -1.71309 0.00001 0.00000 -0.00140 -0.00139 -1.71448 D52 -0.58609 0.00002 0.00000 -0.00215 -0.00215 -0.58824 D53 2.93009 -0.00003 0.00000 -0.00218 -0.00217 2.92792 D54 1.95423 0.00006 0.00000 0.00328 0.00328 1.95751 D55 3.08122 0.00007 0.00000 0.00253 0.00253 3.08375 D56 0.31422 0.00002 0.00000 0.00250 0.00250 0.31672 D57 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D58 -0.37269 0.00001 0.00000 -0.00004 -0.00004 -0.37272 D59 1.71334 -0.00002 0.00000 0.00123 0.00123 1.71457 D60 -1.95394 -0.00005 0.00000 -0.00326 -0.00326 -1.95720 D61 0.43147 0.00002 0.00000 0.00070 0.00070 0.43217 D62 -1.12659 -0.00001 0.00000 0.00070 0.00070 -1.12589 D63 -1.49958 0.00000 0.00000 0.00069 0.00069 -1.49889 D64 0.58645 -0.00003 0.00000 0.00195 0.00195 0.58840 D65 -3.08083 -0.00006 0.00000 -0.00254 -0.00254 -3.08337 D66 -0.69542 0.00001 0.00000 0.00143 0.00143 -0.69400 D67 1.64038 0.00004 0.00000 0.00075 0.00075 1.64112 D68 1.26739 0.00005 0.00000 0.00073 0.00073 1.26812 D69 -2.92977 0.00002 0.00000 0.00200 0.00199 -2.92777 D70 -0.31386 -0.00001 0.00000 -0.00250 -0.00249 -0.31636 D71 2.07155 0.00006 0.00000 0.00147 0.00147 2.07302 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004182 0.001800 NO RMS Displacement 0.000887 0.001200 YES Predicted change in Energy=-6.562134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011337 0.363280 0.001218 2 6 0 0.689682 1.583020 0.591780 3 6 0 1.010258 2.803474 0.001807 4 6 0 3.225679 2.804509 0.001379 5 6 0 3.547515 1.584691 0.591947 6 6 0 3.227328 0.364310 0.001884 7 1 0 0.790175 -0.564538 0.522641 8 1 0 0.508673 1.582721 1.667759 9 1 0 3.728265 1.585062 1.667971 10 1 0 3.238552 0.283990 -1.081938 11 1 0 3.449275 -0.562956 0.523964 12 1 0 1.000645 0.283626 -1.082664 13 1 0 0.788326 3.730745 0.523895 14 1 0 0.999031 2.883861 -1.082018 15 1 0 3.236696 2.884224 -1.082504 16 1 0 3.446674 3.732335 0.522868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392836 0.000000 3 C 2.440194 1.392962 0.000000 4 C 3.295892 2.876088 2.215421 0.000000 5 C 2.876283 2.857833 2.875999 1.392948 0.000000 6 C 2.215991 2.876261 3.296199 2.440200 1.392848 7 H 1.087034 2.151020 3.415144 4.189734 3.496701 8 H 2.125339 1.091099 2.125376 3.413460 3.223652 9 H 3.413578 3.223534 3.412945 2.125364 1.091100 10 H 2.477903 3.314446 3.533780 2.743493 2.142236 11 H 2.659835 3.496451 4.189786 3.415100 2.150968 12 H 1.086857 2.142168 2.743320 3.532813 3.314157 13 H 3.415076 2.151060 1.087042 2.659253 3.496184 14 H 2.743516 2.142308 1.086860 2.477500 3.314329 15 H 3.532963 3.314157 2.477757 1.086867 2.142237 16 H 4.189691 3.496470 2.659024 1.087038 2.151119 6 7 8 9 10 6 C 0.000000 7 H 2.659636 0.000000 8 H 3.413320 2.449747 0.000000 9 H 2.125328 3.816404 3.219592 0.000000 10 H 1.086853 3.047823 4.086536 3.081332 0.000000 11 H 1.087037 2.659102 3.815670 2.449606 1.827743 12 H 2.478078 1.827754 3.081317 4.086519 2.237907 13 H 4.189763 4.295284 2.449620 3.815246 4.523542 14 H 3.533878 3.809200 3.081346 4.086323 3.431441 15 H 2.743347 4.522821 4.086559 3.081327 2.600234 16 H 3.415133 5.051743 3.816210 2.449762 3.809173 11 12 13 14 15 11 H 0.000000 12 H 3.048564 0.000000 13 H 5.051388 3.809034 0.000000 14 H 4.523652 2.600235 1.827722 0.000000 15 H 3.809065 3.429727 3.048218 2.237666 0.000000 16 H 4.295292 4.522652 2.658348 3.047380 1.827732 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 1.107627 -1.220305 0.177914 2 6 0 1.428951 -0.000478 -0.412648 3 6 0 1.108043 1.219889 0.177325 4 6 0 -1.107378 1.220321 0.177753 5 6 0 -1.428882 0.000416 -0.412815 6 6 0 -1.108364 -1.219878 0.177248 7 1 0 1.329042 -2.148063 -0.343509 8 1 0 1.609960 -0.000728 -1.488628 9 1 0 -1.609632 0.000738 -1.488839 10 1 0 -1.119566 -1.300201 1.261070 11 1 0 -1.330059 -2.147204 -0.344832 12 1 0 1.118341 -1.299956 1.261796 13 1 0 1.329723 2.147220 -0.344763 14 1 0 1.119249 1.300279 1.261150 15 1 0 -1.118417 1.300033 1.261636 16 1 0 -1.328625 2.148087 -0.343736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4402353 3.5523698 2.2747128 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9701368714 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543083903 A.U. after 8 cycles Convg = 0.6096D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208213 -0.000185836 0.000017151 2 6 0.000170802 0.000015850 -0.000006690 3 6 0.000280059 0.000181589 0.000010557 4 6 -0.000281791 0.000182623 0.000012428 5 6 -0.000173033 0.000010569 -0.000003676 6 6 -0.000208575 -0.000182265 0.000014782 7 1 -0.000033686 0.000106001 0.000010296 8 1 -0.000121771 -0.000005318 -0.000006398 9 1 0.000126000 -0.000003362 -0.000007164 10 1 -0.000161814 0.000047568 -0.000019013 11 1 0.000029310 0.000103991 0.000006857 12 1 0.000166036 0.000043120 -0.000017521 13 1 -0.000039761 -0.000109483 0.000005352 14 1 0.000147328 -0.000048971 -0.000014462 15 1 -0.000151021 -0.000044230 -0.000012712 16 1 0.000043705 -0.000111845 0.000010211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281791 RMS 0.000114567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107691 RMS 0.000033245 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01455 0.00706 0.01412 0.02319 0.02799 Eigenvalues --- 0.03347 0.03676 0.03731 0.04057 0.04279 Eigenvalues --- 0.05054 0.05151 0.05237 0.05498 0.05674 Eigenvalues --- 0.05810 0.07421 0.11079 0.11713 0.12456 Eigenvalues --- 0.12953 0.13280 0.14773 0.14841 0.15012 Eigenvalues --- 0.15130 0.15377 0.16400 0.28877 0.28971 Eigenvalues --- 0.28984 0.29705 0.29793 0.30622 0.32020 Eigenvalues --- 0.32506 0.36437 0.36480 0.38961 0.43124 Eigenvalues --- 0.46796 0.48955 Eigenvectors required to have negative eigenvalues: R2 R10 R5 R22 R16 1 0.34600 -0.34463 0.24292 0.24283 -0.23455 R14 R25 R4 R13 R17 1 -0.23449 0.17835 0.17828 -0.17688 -0.17669 RFO step: Lambda0=3.035183006D-08 Lambda=-1.02221832D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136226 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00003 0.00000 0.00035 0.00035 2.63243 R2 4.18762 -0.00008 0.00000 -0.01270 -0.01270 4.17492 R3 2.05420 -0.00005 0.00000 -0.00015 -0.00015 2.05405 R4 4.68256 -0.00010 0.00000 -0.00980 -0.00980 4.67276 R5 5.02636 -0.00003 0.00000 -0.00800 -0.00800 5.01836 R6 2.05386 0.00003 0.00000 -0.00001 -0.00001 2.05385 R7 2.63232 0.00002 0.00000 0.00018 0.00018 2.63249 R8 5.40052 -0.00006 0.00000 -0.00811 -0.00812 5.39241 R9 2.06188 0.00001 0.00000 0.00006 0.00006 2.06194 R10 4.18654 -0.00009 0.00000 -0.01175 -0.01175 4.17479 R11 2.05421 -0.00005 0.00000 -0.00015 -0.00015 2.05406 R12 2.05387 0.00002 0.00000 -0.00002 -0.00002 2.05385 R13 4.68228 -0.00011 0.00000 -0.00899 -0.00898 4.67330 R14 5.02483 -0.00004 0.00000 -0.00703 -0.00703 5.01779 R15 2.63229 0.00002 0.00000 0.00018 0.00018 2.63247 R16 5.02526 -0.00004 0.00000 -0.00708 -0.00709 5.01817 R17 4.68180 -0.00011 0.00000 -0.00893 -0.00892 4.67287 R18 2.05388 0.00002 0.00000 -0.00002 -0.00002 2.05386 R19 2.05420 -0.00005 0.00000 -0.00015 -0.00015 2.05405 R20 2.63210 0.00003 0.00000 0.00035 0.00035 2.63245 R21 2.06188 0.00001 0.00000 0.00006 0.00006 2.06194 R22 5.02598 -0.00003 0.00000 -0.00794 -0.00795 5.01804 R23 2.05385 0.00003 0.00000 0.00000 -0.00001 2.05385 R24 2.05420 -0.00005 0.00000 -0.00015 -0.00015 2.05405 R25 4.68289 -0.00010 0.00000 -0.00985 -0.00985 4.67304 A1 1.80329 0.00000 0.00000 0.00086 0.00086 1.80415 A2 2.09104 -0.00006 0.00000 -0.00125 -0.00126 2.08978 A3 2.00527 0.00001 0.00000 0.00090 0.00090 2.00617 A4 2.01894 -0.00002 0.00000 0.00102 0.00102 2.01996 A5 2.07687 0.00001 0.00000 -0.00089 -0.00089 2.07598 A6 1.94469 0.00006 0.00000 0.00264 0.00264 1.94732 A7 1.36432 0.00005 0.00000 0.00179 0.00180 1.36611 A8 1.99743 0.00005 0.00000 0.00016 0.00016 1.99759 A9 0.72413 0.00002 0.00000 0.00137 0.00137 0.72549 A10 1.12693 -0.00004 0.00000 -0.00017 -0.00017 1.12676 A11 1.75127 -0.00001 0.00000 0.00117 0.00117 1.75243 A12 2.13477 0.00001 0.00000 -0.00013 -0.00013 2.13464 A13 1.33831 0.00000 0.00000 -0.00086 -0.00086 1.33745 A14 2.04451 0.00000 0.00000 -0.00008 -0.00008 2.04443 A15 1.33807 0.00000 0.00000 -0.00069 -0.00069 1.33739 A16 2.04439 0.00000 0.00000 0.00004 0.00004 2.04443 A17 1.73740 0.00002 0.00000 0.00128 0.00127 1.73868 A18 1.80352 0.00000 0.00000 0.00069 0.00069 1.80421 A19 2.09091 -0.00006 0.00000 -0.00122 -0.00123 2.08968 A20 2.07691 0.00000 0.00000 -0.00087 -0.00087 2.07604 A21 2.00501 0.00001 0.00000 0.00078 0.00078 2.00579 A22 2.01966 -0.00002 0.00000 0.00075 0.00075 2.02041 A23 1.99736 0.00005 0.00000 0.00018 0.00018 1.99753 A24 1.94533 0.00006 0.00000 0.00255 0.00256 1.94788 A25 1.36430 0.00005 0.00000 0.00188 0.00188 1.36619 A26 1.12683 -0.00004 0.00000 -0.00003 -0.00004 1.12680 A27 1.75081 0.00000 0.00000 0.00124 0.00124 1.75205 A28 0.72429 0.00002 0.00000 0.00123 0.00123 0.72552 A29 1.80345 0.00000 0.00000 0.00070 0.00070 1.80415 A30 2.01914 -0.00002 0.00000 0.00082 0.00082 2.01996 A31 2.00546 0.00001 0.00000 0.00073 0.00073 2.00618 A32 2.07681 0.00001 0.00000 -0.00085 -0.00085 2.07596 A33 2.09103 -0.00007 0.00000 -0.00125 -0.00125 2.08978 A34 0.72427 0.00002 0.00000 0.00123 0.00123 0.72550 A35 1.75147 0.00000 0.00000 0.00116 0.00116 1.75263 A36 1.36411 0.00005 0.00000 0.00190 0.00190 1.36601 A37 1.12704 -0.00004 0.00000 -0.00006 -0.00006 1.12698 A38 1.94460 0.00007 0.00000 0.00265 0.00265 1.94725 A39 1.99737 0.00005 0.00000 0.00018 0.00018 1.99755 A40 1.33814 0.00000 0.00000 -0.00070 -0.00070 1.33744 A41 1.33829 0.00000 0.00000 -0.00086 -0.00086 1.33743 A42 1.73728 0.00002 0.00000 0.00131 0.00131 1.73859 A43 2.13478 0.00001 0.00000 -0.00013 -0.00013 2.13465 A44 2.04439 0.00000 0.00000 0.00004 0.00004 2.04443 A45 2.04448 0.00000 0.00000 -0.00007 -0.00007 2.04441 A46 1.80330 0.00000 0.00000 0.00086 0.00086 1.80416 A47 2.01939 -0.00002 0.00000 0.00097 0.00097 2.02036 A48 2.07697 0.00000 0.00000 -0.00091 -0.00091 2.07606 A49 2.09093 -0.00006 0.00000 -0.00124 -0.00124 2.08969 A50 2.00479 0.00001 0.00000 0.00096 0.00096 2.00575 A51 1.75067 -0.00001 0.00000 0.00125 0.00125 1.75192 A52 1.36449 0.00005 0.00000 0.00177 0.00177 1.36626 A53 0.72415 0.00002 0.00000 0.00137 0.00137 0.72551 A54 1.99741 0.00005 0.00000 0.00017 0.00016 1.99757 A55 1.12679 -0.00004 0.00000 -0.00014 -0.00014 1.12664 A56 1.94538 0.00006 0.00000 0.00255 0.00255 1.94793 D1 1.12638 -0.00001 0.00000 -0.00157 -0.00157 1.12481 D2 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00024 D3 -1.64071 -0.00003 0.00000 -0.00107 -0.00107 -1.64178 D4 3.08362 0.00001 0.00000 0.00126 0.00126 3.08488 D5 1.95752 0.00002 0.00000 0.00279 0.00279 1.96032 D6 0.31653 -0.00001 0.00000 0.00175 0.00175 0.31829 D7 0.69467 -0.00003 0.00000 -0.00289 -0.00289 0.69177 D8 -0.43143 -0.00002 0.00000 -0.00136 -0.00136 -0.43279 D9 -2.07242 -0.00005 0.00000 -0.00240 -0.00240 -2.07482 D10 1.49956 -0.00001 0.00000 -0.00097 -0.00097 1.49860 D11 0.37347 0.00000 0.00000 0.00057 0.00057 0.37403 D12 -1.26752 -0.00003 0.00000 -0.00048 -0.00047 -1.26800 D13 -0.58809 0.00002 0.00000 -0.00280 -0.00280 -0.59089 D14 -1.71419 0.00003 0.00000 -0.00127 -0.00127 -1.71545 D15 2.92801 0.00000 0.00000 -0.00231 -0.00231 2.92570 D16 -0.00057 0.00000 0.00000 0.00007 0.00007 -0.00050 D17 -1.12593 0.00001 0.00000 0.00159 0.00159 -1.12434 D18 -3.08347 -0.00002 0.00000 -0.00113 -0.00113 -3.08459 D19 0.58860 -0.00001 0.00000 0.00278 0.00278 0.59138 D20 -0.69392 0.00003 0.00000 0.00275 0.00276 -0.69117 D21 -1.49908 0.00001 0.00000 0.00106 0.00106 -1.49801 D22 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00025 D23 -1.95725 -0.00002 0.00000 -0.00275 -0.00275 -1.96000 D24 1.71482 -0.00002 0.00000 0.00116 0.00116 1.71598 D25 0.43229 0.00002 0.00000 0.00113 0.00114 0.43343 D26 -0.37286 0.00000 0.00000 -0.00056 -0.00056 -0.37342 D27 1.64118 0.00002 0.00000 0.00107 0.00107 1.64225 D28 -0.31636 0.00000 0.00000 -0.00164 -0.00164 -0.31800 D29 -2.92747 0.00000 0.00000 0.00226 0.00226 -2.92521 D30 2.07319 0.00004 0.00000 0.00224 0.00224 2.07543 D31 1.26804 0.00002 0.00000 0.00055 0.00055 1.26859 D32 2.23993 0.00001 0.00000 0.00067 0.00067 2.24060 D33 -0.00044 0.00000 0.00000 0.00005 0.00005 -0.00039 D34 -2.02190 0.00001 0.00000 0.00042 0.00042 -2.02148 D35 -0.00045 0.00000 0.00000 0.00006 0.00006 -0.00040 D36 -2.24082 -0.00001 0.00000 -0.00056 -0.00056 -2.24138 D37 2.02091 0.00000 0.00000 -0.00019 -0.00019 2.02071 D38 -2.02179 0.00000 0.00000 0.00030 0.00030 -2.02149 D39 2.02103 -0.00001 0.00000 -0.00032 -0.00032 2.02071 D40 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D41 -0.00059 0.00000 0.00000 0.00007 0.00007 -0.00052 D42 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00025 D43 1.12653 -0.00001 0.00000 -0.00166 -0.00166 1.12487 D44 -1.64050 -0.00003 0.00000 -0.00117 -0.00117 -1.64168 D45 0.37360 0.00000 0.00000 0.00047 0.00047 0.37406 D46 1.49984 -0.00001 0.00000 -0.00116 -0.00116 1.49868 D47 -1.26719 -0.00002 0.00000 -0.00067 -0.00067 -1.26786 D48 -0.43154 -0.00002 0.00000 -0.00123 -0.00123 -0.43277 D49 0.69470 -0.00003 0.00000 -0.00285 -0.00285 0.69185 D50 -2.07233 -0.00004 0.00000 -0.00236 -0.00237 -2.07469 D51 -1.71448 0.00002 0.00000 -0.00120 -0.00120 -1.71568 D52 -0.58824 0.00001 0.00000 -0.00283 -0.00283 -0.59106 D53 2.92792 -0.00001 0.00000 -0.00234 -0.00234 2.92558 D54 1.95751 0.00002 0.00000 0.00271 0.00271 1.96022 D55 3.08375 0.00001 0.00000 0.00109 0.00109 3.08484 D56 0.31672 0.00000 0.00000 0.00157 0.00157 0.31830 D57 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00024 D58 -0.37272 0.00000 0.00000 -0.00066 -0.00066 -0.37338 D59 1.71457 -0.00003 0.00000 0.00123 0.00123 1.71580 D60 -1.95720 -0.00002 0.00000 -0.00283 -0.00283 -1.96003 D61 0.43217 0.00002 0.00000 0.00127 0.00127 0.43344 D62 -1.12589 0.00001 0.00000 0.00151 0.00151 -1.12438 D63 -1.49889 0.00001 0.00000 0.00089 0.00089 -1.49800 D64 0.58840 -0.00002 0.00000 0.00278 0.00278 0.59118 D65 -3.08337 -0.00001 0.00000 -0.00128 -0.00128 -3.08465 D66 -0.69400 0.00003 0.00000 0.00281 0.00281 -0.69118 D67 1.64112 0.00003 0.00000 0.00105 0.00105 1.64217 D68 1.26812 0.00003 0.00000 0.00042 0.00042 1.26854 D69 -2.92777 0.00000 0.00000 0.00231 0.00231 -2.92546 D70 -0.31636 0.00001 0.00000 -0.00175 -0.00175 -0.31811 D71 2.07302 0.00005 0.00000 0.00235 0.00235 2.07537 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006359 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-5.102774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014691 0.363197 0.001373 2 6 0 0.691829 1.583057 0.591467 3 6 0 1.013368 2.803549 0.001878 4 6 0 3.222569 2.804598 0.001521 5 6 0 3.545367 1.584708 0.591639 6 6 0 3.223963 0.364242 0.001977 7 1 0 0.791166 -0.563906 0.522895 8 1 0 0.509442 1.582729 1.667246 9 1 0 3.727528 1.584999 1.667456 10 1 0 3.236114 0.284233 -1.081854 11 1 0 3.448283 -0.562347 0.524079 12 1 0 1.003047 0.283766 -1.082511 13 1 0 0.789031 3.730128 0.524001 14 1 0 1.001202 2.883621 -1.081951 15 1 0 3.234557 2.884088 -1.082359 16 1 0 3.445954 3.731691 0.523129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393021 0.000000 3 C 2.440352 1.393056 0.000000 4 C 3.291681 2.871384 2.209202 0.000000 5 C 2.871380 2.853539 2.871309 1.393043 0.000000 6 C 2.209273 2.871361 3.291953 2.440356 1.393032 7 H 1.086954 2.150354 3.414761 4.186929 3.493836 8 H 2.125480 1.091130 2.125510 3.410083 3.220835 9 H 3.410003 3.220750 3.409646 2.125499 1.091131 10 H 2.472719 3.310640 3.530160 2.743378 2.141833 11 H 2.655603 3.493614 4.186976 3.414723 2.150310 12 H 1.086853 2.141779 2.743230 3.529305 3.310380 13 H 3.414716 2.150329 1.086962 2.655503 3.493535 14 H 2.743411 2.141847 1.086851 2.472777 3.310718 15 H 3.529472 3.310566 2.473002 1.086857 2.141789 16 H 4.186887 3.493781 2.655301 1.086958 2.150375 6 7 8 9 10 6 C 0.000000 7 H 2.655431 0.000000 8 H 3.409759 2.448867 0.000000 9 H 2.125475 3.814451 3.218088 0.000000 10 H 1.086849 3.045050 4.083918 3.080940 0.000000 11 H 1.086958 2.657118 3.813787 2.448751 1.827768 12 H 2.472865 1.827777 3.080927 4.083910 2.233067 13 H 4.186955 4.294035 2.448775 3.813637 4.521192 14 H 3.530274 3.808555 3.080946 4.083934 3.428067 15 H 2.743269 4.520583 4.084130 3.080931 2.599855 16 H 3.414761 5.049758 3.814465 2.448889 3.808539 11 12 13 14 15 11 H 0.000000 12 H 3.045689 0.000000 13 H 5.049451 3.808424 0.000000 14 H 4.521309 2.599855 1.827751 0.000000 15 H 3.808443 3.426560 3.045780 2.233355 0.000000 16 H 4.294038 4.520404 2.656923 3.045048 1.827761 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 1.104301 -1.220371 0.177742 2 6 0 1.426803 -0.000416 -0.412353 3 6 0 1.104904 1.219982 0.177236 4 6 0 -1.104298 1.220378 0.177594 5 6 0 -1.426736 0.000393 -0.412524 6 6 0 -1.104972 -1.219978 0.177137 7 1 0 1.328099 -2.147408 -0.343780 8 1 0 1.609190 -0.000690 -1.488131 9 1 0 -1.608897 0.000631 -1.488342 10 1 0 -1.117099 -1.299990 1.260969 11 1 0 -1.329019 -2.146633 -0.344965 12 1 0 1.115968 -1.299798 1.261625 13 1 0 1.328967 2.146626 -0.344887 14 1 0 1.117046 1.300057 1.261065 15 1 0 -1.116310 1.299865 1.261474 16 1 0 -1.327956 2.147406 -0.344015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4408360 3.5658317 2.2801406 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1266213671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543089680 A.U. after 8 cycles Convg = 0.4951D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063263 0.000001286 0.000042249 2 6 -0.000252273 0.000001977 -0.000016906 3 6 0.000077050 0.000000868 0.000041164 4 6 -0.000078212 0.000002141 0.000043576 5 6 0.000251472 -0.000001482 -0.000014588 6 6 -0.000063340 0.000004030 0.000040299 7 1 0.000010767 -0.000004619 -0.000007752 8 1 -0.000062809 -0.000000044 -0.000011919 9 1 0.000065366 0.000001175 -0.000012567 10 1 -0.000097580 -0.000014824 -0.000019254 11 1 -0.000014187 -0.000006113 -0.000010813 12 1 0.000100449 -0.000018397 -0.000017918 13 1 0.000011227 0.000002846 -0.000011478 14 1 0.000103713 0.000013026 -0.000019188 15 1 -0.000107268 0.000016829 -0.000017229 16 1 -0.000007639 0.000001301 -0.000007675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252273 RMS 0.000065856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126625 RMS 0.000021886 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01453 0.00602 0.01323 0.02322 0.02798 Eigenvalues --- 0.03328 0.03672 0.03731 0.04093 0.04275 Eigenvalues --- 0.05061 0.05157 0.05241 0.05507 0.05599 Eigenvalues --- 0.05806 0.07418 0.11101 0.11720 0.12452 Eigenvalues --- 0.12947 0.13274 0.14785 0.14837 0.15008 Eigenvalues --- 0.15128 0.15377 0.16405 0.28844 0.28937 Eigenvalues --- 0.28956 0.29676 0.29712 0.30599 0.31992 Eigenvalues --- 0.32481 0.36437 0.36477 0.38948 0.43114 Eigenvalues --- 0.46789 0.49154 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R22 R16 1 -0.34705 0.34380 0.23930 0.23919 -0.23834 R14 R13 R17 R25 R4 1 -0.23830 -0.17839 -0.17825 0.17682 0.17674 RFO step: Lambda0=9.623396247D-10 Lambda=-1.55815542D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044987 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 0.00003 0.00000 0.00018 0.00018 2.63261 R2 4.17492 0.00001 0.00000 -0.00275 -0.00275 4.17217 R3 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R4 4.67276 -0.00004 0.00000 -0.00294 -0.00294 4.66983 R5 5.01836 0.00000 0.00000 -0.00181 -0.00181 5.01655 R6 2.05385 0.00001 0.00000 0.00000 0.00000 2.05385 R7 2.63249 0.00003 0.00000 0.00015 0.00015 2.63264 R8 5.39241 0.00013 0.00000 0.00044 0.00044 5.39285 R9 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R10 4.17479 0.00001 0.00000 -0.00258 -0.00258 4.17221 R11 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R12 2.05385 0.00001 0.00000 0.00000 0.00000 2.05385 R13 4.67330 -0.00005 0.00000 -0.00287 -0.00287 4.67043 R14 5.01779 0.00000 0.00000 -0.00158 -0.00158 5.01622 R15 2.63247 0.00003 0.00000 0.00015 0.00015 2.63262 R16 5.01817 0.00000 0.00000 -0.00162 -0.00162 5.01656 R17 4.67287 -0.00005 0.00000 -0.00282 -0.00282 4.67005 R18 2.05386 0.00002 0.00000 0.00000 0.00000 2.05386 R19 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R20 2.63245 0.00003 0.00000 0.00018 0.00018 2.63263 R21 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R22 5.01804 0.00000 0.00000 -0.00177 -0.00177 5.01626 R23 2.05385 0.00001 0.00000 0.00000 0.00000 2.05385 R24 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R25 4.67304 -0.00004 0.00000 -0.00297 -0.00297 4.67007 A1 1.80415 0.00002 0.00000 0.00061 0.00061 1.80476 A2 2.08978 -0.00001 0.00000 -0.00027 -0.00027 2.08951 A3 2.00617 0.00003 0.00000 0.00058 0.00058 2.00675 A4 2.01996 0.00002 0.00000 0.00069 0.00069 2.02066 A5 2.07598 0.00002 0.00000 -0.00016 -0.00016 2.07582 A6 1.94732 -0.00001 0.00000 0.00052 0.00052 1.94784 A7 1.36611 -0.00001 0.00000 0.00033 0.00033 1.36644 A8 1.99759 -0.00001 0.00000 0.00002 0.00002 1.99761 A9 0.72549 0.00000 0.00000 0.00036 0.00036 0.72585 A10 1.12676 -0.00004 0.00000 -0.00058 -0.00058 1.12618 A11 1.75243 -0.00004 0.00000 -0.00022 -0.00022 1.75221 A12 2.13464 -0.00003 0.00000 -0.00011 -0.00011 2.13452 A13 1.33745 -0.00002 0.00000 -0.00061 -0.00061 1.33684 A14 2.04443 0.00001 0.00000 -0.00005 -0.00005 2.04438 A15 1.33739 -0.00002 0.00000 -0.00057 -0.00057 1.33681 A16 2.04443 0.00001 0.00000 -0.00004 -0.00004 2.04439 A17 1.73868 0.00002 0.00000 0.00075 0.00075 1.73943 A18 1.80421 0.00002 0.00000 0.00057 0.00057 1.80478 A19 2.08968 0.00000 0.00000 -0.00026 -0.00026 2.08942 A20 2.07604 0.00002 0.00000 -0.00017 -0.00017 2.07587 A21 2.00579 0.00003 0.00000 0.00058 0.00058 2.00637 A22 2.02041 0.00002 0.00000 0.00061 0.00061 2.02102 A23 1.99753 0.00000 0.00000 0.00004 0.00004 1.99757 A24 1.94788 -0.00001 0.00000 0.00048 0.00048 1.94836 A25 1.36619 0.00000 0.00000 0.00035 0.00035 1.36654 A26 1.12680 -0.00004 0.00000 -0.00057 -0.00057 1.12622 A27 1.75205 -0.00003 0.00000 -0.00019 -0.00019 1.75186 A28 0.72552 0.00000 0.00000 0.00033 0.00033 0.72585 A29 1.80415 0.00002 0.00000 0.00058 0.00058 1.80473 A30 2.01996 0.00002 0.00000 0.00065 0.00065 2.02062 A31 2.00618 0.00003 0.00000 0.00055 0.00055 2.00673 A32 2.07596 0.00002 0.00000 -0.00016 -0.00016 2.07580 A33 2.08978 -0.00001 0.00000 -0.00028 -0.00028 2.08951 A34 0.72550 0.00000 0.00000 0.00033 0.00033 0.72583 A35 1.75263 -0.00004 0.00000 -0.00025 -0.00025 1.75238 A36 1.36601 0.00000 0.00000 0.00037 0.00037 1.36638 A37 1.12698 -0.00004 0.00000 -0.00060 -0.00060 1.12638 A38 1.94725 0.00000 0.00000 0.00054 0.00054 1.94779 A39 1.99755 0.00000 0.00000 0.00004 0.00004 1.99758 A40 1.33744 -0.00002 0.00000 -0.00058 -0.00058 1.33686 A41 1.33743 -0.00002 0.00000 -0.00061 -0.00061 1.33682 A42 1.73859 0.00002 0.00000 0.00077 0.00077 1.73936 A43 2.13465 -0.00003 0.00000 -0.00012 -0.00012 2.13453 A44 2.04443 0.00001 0.00000 -0.00004 -0.00004 2.04439 A45 2.04441 0.00001 0.00000 -0.00004 -0.00004 2.04437 A46 1.80416 0.00002 0.00000 0.00061 0.00061 1.80477 A47 2.02036 0.00002 0.00000 0.00066 0.00066 2.02101 A48 2.07606 0.00002 0.00000 -0.00017 -0.00017 2.07588 A49 2.08969 0.00000 0.00000 -0.00026 -0.00026 2.08943 A50 2.00575 0.00003 0.00000 0.00062 0.00062 2.00637 A51 1.75192 -0.00003 0.00000 -0.00017 -0.00017 1.75175 A52 1.36626 -0.00001 0.00000 0.00031 0.00031 1.36657 A53 0.72551 0.00000 0.00000 0.00035 0.00035 0.72587 A54 1.99757 -0.00001 0.00000 0.00002 0.00002 1.99759 A55 1.12664 -0.00004 0.00000 -0.00057 -0.00057 1.12608 A56 1.94793 -0.00001 0.00000 0.00046 0.00046 1.94839 D1 1.12481 -0.00003 0.00000 -0.00120 -0.00120 1.12361 D2 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D3 -1.64178 -0.00001 0.00000 -0.00059 -0.00059 -1.64237 D4 3.08488 -0.00002 0.00000 -0.00034 -0.00034 3.08454 D5 1.96032 0.00001 0.00000 0.00084 0.00084 1.96115 D6 0.31829 -0.00001 0.00000 0.00027 0.00027 0.31856 D7 0.69177 -0.00004 0.00000 -0.00167 -0.00167 0.69010 D8 -0.43279 -0.00001 0.00000 -0.00049 -0.00049 -0.43329 D9 -2.07482 -0.00002 0.00000 -0.00106 -0.00106 -2.07588 D10 1.49860 -0.00002 0.00000 -0.00102 -0.00102 1.49758 D11 0.37403 0.00000 0.00000 0.00016 0.00016 0.37419 D12 -1.26800 -0.00001 0.00000 -0.00040 -0.00040 -1.26840 D13 -0.59089 -0.00001 0.00000 -0.00119 -0.00119 -0.59208 D14 -1.71545 0.00002 0.00000 -0.00001 -0.00001 -1.71546 D15 2.92570 0.00001 0.00000 -0.00057 -0.00057 2.92513 D16 -0.00050 0.00000 0.00000 0.00004 0.00004 -0.00046 D17 -1.12434 0.00003 0.00000 0.00118 0.00118 -1.12317 D18 -3.08459 0.00002 0.00000 0.00034 0.00034 -3.08426 D19 0.59138 0.00000 0.00000 0.00114 0.00114 0.59252 D20 -0.69117 0.00004 0.00000 0.00162 0.00162 -0.68955 D21 -1.49801 0.00002 0.00000 0.00100 0.00100 -1.49701 D22 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D23 -1.96000 -0.00001 0.00000 -0.00086 -0.00086 -1.96086 D24 1.71598 -0.00002 0.00000 -0.00006 -0.00006 1.71592 D25 0.43343 0.00001 0.00000 0.00042 0.00042 0.43385 D26 -0.37342 0.00000 0.00000 -0.00020 -0.00020 -0.37361 D27 1.64225 0.00001 0.00000 0.00056 0.00056 1.64281 D28 -0.31800 0.00001 0.00000 -0.00028 -0.00028 -0.31828 D29 -2.92521 -0.00001 0.00000 0.00052 0.00052 -2.92469 D30 2.07543 0.00002 0.00000 0.00100 0.00100 2.07643 D31 1.26859 0.00001 0.00000 0.00039 0.00039 1.26897 D32 2.24060 -0.00001 0.00000 0.00049 0.00049 2.24108 D33 -0.00039 0.00000 0.00000 0.00003 0.00003 -0.00035 D34 -2.02148 -0.00001 0.00000 0.00026 0.00026 -2.02122 D35 -0.00040 0.00000 0.00000 0.00003 0.00003 -0.00036 D36 -2.24138 0.00001 0.00000 -0.00042 -0.00042 -2.24180 D37 2.02071 0.00001 0.00000 -0.00019 -0.00019 2.02052 D38 -2.02149 -0.00001 0.00000 0.00025 0.00025 -2.02124 D39 2.02071 0.00001 0.00000 -0.00020 -0.00020 2.02051 D40 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D41 -0.00052 0.00000 0.00000 0.00004 0.00004 -0.00047 D42 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D43 1.12487 -0.00003 0.00000 -0.00122 -0.00122 1.12364 D44 -1.64168 -0.00001 0.00000 -0.00062 -0.00062 -1.64230 D45 0.37406 0.00000 0.00000 0.00014 0.00014 0.37420 D46 1.49868 -0.00002 0.00000 -0.00106 -0.00106 1.49762 D47 -1.26786 -0.00001 0.00000 -0.00046 -0.00046 -1.26832 D48 -0.43277 -0.00001 0.00000 -0.00048 -0.00048 -0.43324 D49 0.69185 -0.00004 0.00000 -0.00168 -0.00168 0.69017 D50 -2.07469 -0.00003 0.00000 -0.00108 -0.00108 -2.07577 D51 -1.71568 0.00002 0.00000 0.00004 0.00004 -1.71564 D52 -0.59106 -0.00001 0.00000 -0.00116 -0.00116 -0.59223 D53 2.92558 0.00001 0.00000 -0.00056 -0.00056 2.92502 D54 1.96022 0.00001 0.00000 0.00084 0.00084 1.96107 D55 3.08484 -0.00002 0.00000 -0.00036 -0.00036 3.08448 D56 0.31830 -0.00001 0.00000 0.00024 0.00024 0.31854 D57 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D58 -0.37338 0.00000 0.00000 -0.00022 -0.00022 -0.37360 D59 1.71580 -0.00002 0.00000 -0.00002 -0.00002 1.71578 D60 -1.96003 -0.00001 0.00000 -0.00086 -0.00086 -1.96089 D61 0.43344 0.00001 0.00000 0.00044 0.00044 0.43388 D62 -1.12438 0.00003 0.00000 0.00117 0.00117 -1.12321 D63 -1.49800 0.00002 0.00000 0.00097 0.00097 -1.49703 D64 0.59118 0.00001 0.00000 0.00117 0.00117 0.59235 D65 -3.08465 0.00002 0.00000 0.00033 0.00033 -3.08432 D66 -0.69118 0.00004 0.00000 0.00163 0.00163 -0.68956 D67 1.64217 0.00001 0.00000 0.00057 0.00057 1.64274 D68 1.26854 0.00001 0.00000 0.00037 0.00037 1.26891 D69 -2.92546 -0.00001 0.00000 0.00057 0.00057 -2.92489 D70 -0.31811 0.00001 0.00000 -0.00027 -0.00027 -0.31838 D71 2.07537 0.00002 0.00000 0.00102 0.00103 2.07639 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001937 0.001800 NO RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-7.786336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015415 0.363157 0.001483 2 6 0 0.691712 1.583068 0.591234 3 6 0 1.014050 2.803583 0.001946 4 6 0 3.221887 2.804642 0.001635 5 6 0 3.545484 1.584708 0.591410 6 6 0 3.223232 0.364213 0.002048 7 1 0 0.791431 -0.563813 0.523052 8 1 0 0.508514 1.582753 1.666880 9 1 0 3.728475 1.584980 1.667092 10 1 0 3.235089 0.284156 -1.081784 11 1 0 3.448018 -0.562267 0.524148 12 1 0 1.004048 0.283622 -1.082397 13 1 0 0.789224 3.730043 0.524069 14 1 0 1.002204 2.883693 -1.081883 15 1 0 3.233572 2.884227 -1.082240 16 1 0 3.445756 3.731590 0.523294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393117 0.000000 3 C 2.440427 1.393133 0.000000 4 C 3.290801 2.870829 2.207838 0.000000 5 C 2.870792 2.853772 2.870763 1.393122 0.000000 6 C 2.207817 2.870773 3.291050 2.440429 1.393126 7 H 1.086957 2.150276 3.414742 4.186344 3.493654 8 H 2.125538 1.091135 2.125558 3.410051 3.221773 9 H 3.409956 3.221708 3.409664 2.125547 1.091135 10 H 2.471166 3.309823 3.529164 2.743505 2.141812 11 H 2.654646 3.493449 4.186388 3.414708 2.150238 12 H 1.086853 2.141764 2.743374 3.528382 3.309584 13 H 3.414701 2.150237 1.086962 2.654648 3.493417 14 H 2.743531 2.141811 1.086850 2.471286 3.309916 15 H 3.528522 3.309771 2.471485 1.086856 2.141762 16 H 4.186310 3.493640 2.654467 1.086959 2.150277 6 7 8 9 10 6 C 0.000000 7 H 2.654493 0.000000 8 H 3.409721 2.448700 0.000000 9 H 2.125538 3.814756 3.219961 0.000000 10 H 1.086850 3.044013 4.083591 3.080891 0.000000 11 H 1.086960 2.656588 3.814136 2.448600 1.827782 12 H 2.471294 1.827790 3.080880 4.083592 2.231042 13 H 4.186372 4.293856 2.448605 3.814052 4.520526 14 H 3.529257 3.808614 3.080889 4.083635 3.426860 15 H 2.743403 4.519955 4.083801 3.080876 2.600071 16 H 3.414739 5.049349 3.814797 2.448702 3.808603 11 12 13 14 15 11 H 0.000000 12 H 3.044586 0.000000 13 H 5.049070 3.808503 0.000000 14 H 4.520618 2.600072 1.827773 0.000000 15 H 3.808516 3.425482 3.044745 2.231368 0.000000 16 H 4.293858 4.519808 2.656533 3.044088 1.827782 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 1.103598 -1.220393 0.177621 2 6 0 1.426919 -0.000380 -0.412131 3 6 0 1.104198 1.220034 0.177158 4 6 0 -1.103639 1.220400 0.177469 5 6 0 -1.426853 0.000365 -0.412306 6 6 0 -1.104219 -1.220029 0.177055 7 1 0 1.327873 -2.147292 -0.343948 8 1 0 1.610117 -0.000637 -1.487776 9 1 0 -1.609845 0.000579 -1.487988 10 1 0 -1.116051 -1.300090 1.260887 11 1 0 -1.328714 -2.146579 -0.345044 12 1 0 1.114990 -1.299924 1.261500 13 1 0 1.328734 2.146564 -0.344966 14 1 0 1.116019 1.300147 1.260987 15 1 0 -1.115349 1.299982 1.261344 16 1 0 -1.327798 2.147278 -0.344190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410318 3.5678725 2.2808430 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1491134869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543090980 A.U. after 8 cycles Convg = 0.2190D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026059 0.000048452 0.000047917 2 6 -0.000218856 0.000000428 -0.000016231 3 6 0.000028167 -0.000048118 0.000047363 4 6 -0.000028915 -0.000046462 0.000050210 5 6 0.000218566 -0.000002549 -0.000014937 6 6 -0.000026105 0.000050963 0.000046296 7 1 0.000011471 -0.000016275 -0.000019858 8 1 -0.000052359 0.000000179 -0.000011800 9 1 0.000054116 0.000000973 -0.000012189 10 1 -0.000068039 -0.000026062 -0.000013007 11 1 -0.000014223 -0.000017582 -0.000022593 12 1 0.000070142 -0.000029162 -0.000011908 13 1 0.000013317 0.000016298 -0.000023308 14 1 0.000076436 0.000025374 -0.000013758 15 1 -0.000079521 0.000028538 -0.000012057 16 1 -0.000010256 0.000015005 -0.000020141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218856 RMS 0.000056387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117449 RMS 0.000019067 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01452 0.00439 0.01257 0.02323 0.02798 Eigenvalues --- 0.03252 0.03670 0.03732 0.03972 0.04273 Eigenvalues --- 0.05062 0.05133 0.05157 0.05241 0.05508 Eigenvalues --- 0.05804 0.07416 0.10938 0.11725 0.12449 Eigenvalues --- 0.12939 0.13270 0.14761 0.14834 0.15005 Eigenvalues --- 0.15127 0.15378 0.16407 0.28838 0.28939 Eigenvalues --- 0.28953 0.29620 0.29670 0.30596 0.31987 Eigenvalues --- 0.32476 0.36437 0.36474 0.38950 0.43117 Eigenvalues --- 0.46783 0.49297 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.34937 0.34150 -0.23916 -0.23915 0.23840 R22 R13 R17 R25 R4 1 0.23827 -0.17890 -0.17879 0.17602 0.17593 RFO step: Lambda0=2.711545571D-11 Lambda=-2.81080269D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102117 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63261 0.00001 0.00000 0.00026 0.00026 2.63287 R2 4.17217 0.00002 0.00000 -0.00471 -0.00471 4.16746 R3 2.05405 0.00000 0.00000 0.00003 0.00002 2.05408 R4 4.66983 -0.00003 0.00000 -0.00570 -0.00570 4.66412 R5 5.01655 0.00000 0.00000 -0.00309 -0.00309 5.01346 R6 2.05385 0.00001 0.00000 -0.00001 -0.00001 2.05385 R7 2.63264 0.00001 0.00000 0.00026 0.00026 2.63290 R8 5.39285 0.00012 0.00000 0.00272 0.00272 5.39557 R9 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 R10 4.17221 0.00002 0.00000 -0.00474 -0.00474 4.16747 R11 2.05406 0.00000 0.00000 0.00002 0.00002 2.05408 R12 2.05385 0.00001 0.00000 -0.00001 -0.00001 2.05384 R13 4.67043 -0.00003 0.00000 -0.00587 -0.00587 4.66456 R14 5.01622 0.00001 0.00000 -0.00289 -0.00289 5.01333 R15 2.63262 0.00001 0.00000 0.00027 0.00027 2.63289 R16 5.01656 0.00000 0.00000 -0.00299 -0.00299 5.01357 R17 4.67005 -0.00003 0.00000 -0.00574 -0.00574 4.66431 R18 2.05386 0.00001 0.00000 -0.00001 -0.00001 2.05385 R19 2.05405 0.00000 0.00000 0.00002 0.00002 2.05408 R20 2.63263 0.00001 0.00000 0.00025 0.00025 2.63288 R21 2.06195 0.00000 0.00000 0.00001 0.00001 2.06196 R22 5.01626 0.00001 0.00000 -0.00301 -0.00301 5.01325 R23 2.05385 0.00001 0.00000 -0.00001 -0.00001 2.05384 R24 2.05406 0.00000 0.00000 0.00002 0.00002 2.05408 R25 4.67007 -0.00003 0.00000 -0.00577 -0.00577 4.66430 A1 1.80476 0.00002 0.00000 0.00143 0.00143 1.80618 A2 2.08951 0.00001 0.00000 -0.00030 -0.00030 2.08921 A3 2.00675 0.00002 0.00000 0.00136 0.00136 2.00811 A4 2.02066 0.00002 0.00000 0.00169 0.00169 2.02234 A5 2.07582 0.00002 0.00000 -0.00022 -0.00022 2.07559 A6 1.94784 -0.00002 0.00000 0.00078 0.00078 1.94863 A7 1.36644 -0.00001 0.00000 0.00056 0.00056 1.36700 A8 1.99761 -0.00002 0.00000 -0.00023 -0.00023 1.99737 A9 0.72585 0.00000 0.00000 0.00059 0.00059 0.72644 A10 1.12618 -0.00003 0.00000 -0.00144 -0.00144 1.12474 A11 1.75221 -0.00004 0.00000 -0.00088 -0.00088 1.75134 A12 2.13452 -0.00003 0.00000 -0.00041 -0.00041 2.13411 A13 1.33684 -0.00002 0.00000 -0.00143 -0.00143 1.33541 A14 2.04438 0.00001 0.00000 -0.00002 -0.00002 2.04436 A15 1.33681 -0.00002 0.00000 -0.00142 -0.00142 1.33539 A16 2.04439 0.00001 0.00000 -0.00003 -0.00002 2.04437 A17 1.73943 0.00002 0.00000 0.00187 0.00187 1.74130 A18 1.80478 0.00002 0.00000 0.00142 0.00142 1.80620 A19 2.08942 0.00001 0.00000 -0.00031 -0.00032 2.08910 A20 2.07587 0.00002 0.00000 -0.00026 -0.00026 2.07562 A21 2.00637 0.00003 0.00000 0.00146 0.00146 2.00783 A22 2.02102 0.00002 0.00000 0.00158 0.00158 2.02260 A23 1.99757 -0.00002 0.00000 -0.00021 -0.00021 1.99736 A24 1.94836 -0.00002 0.00000 0.00072 0.00072 1.94909 A25 1.36654 -0.00001 0.00000 0.00062 0.00062 1.36716 A26 1.12622 -0.00003 0.00000 -0.00143 -0.00143 1.12479 A27 1.75186 -0.00003 0.00000 -0.00076 -0.00076 1.75110 A28 0.72585 0.00000 0.00000 0.00058 0.00058 0.72643 A29 1.80473 0.00002 0.00000 0.00144 0.00144 1.80617 A30 2.02062 0.00002 0.00000 0.00169 0.00169 2.02231 A31 2.00673 0.00002 0.00000 0.00137 0.00137 2.00810 A32 2.07580 0.00002 0.00000 -0.00024 -0.00024 2.07556 A33 2.08951 0.00001 0.00000 -0.00034 -0.00034 2.08917 A34 0.72583 0.00000 0.00000 0.00058 0.00058 0.72641 A35 1.75238 -0.00004 0.00000 -0.00091 -0.00091 1.75147 A36 1.36638 -0.00001 0.00000 0.00067 0.00067 1.36705 A37 1.12638 -0.00003 0.00000 -0.00148 -0.00148 1.12490 A38 1.94779 -0.00002 0.00000 0.00088 0.00088 1.94867 A39 1.99758 -0.00002 0.00000 -0.00022 -0.00022 1.99737 A40 1.33686 -0.00002 0.00000 -0.00144 -0.00144 1.33542 A41 1.33682 -0.00002 0.00000 -0.00143 -0.00143 1.33540 A42 1.73936 0.00002 0.00000 0.00192 0.00192 1.74128 A43 2.13453 -0.00003 0.00000 -0.00041 -0.00042 2.13411 A44 2.04439 0.00001 0.00000 -0.00002 -0.00002 2.04437 A45 2.04437 0.00001 0.00000 -0.00001 -0.00001 2.04436 A46 1.80477 0.00002 0.00000 0.00143 0.00143 1.80620 A47 2.02101 0.00002 0.00000 0.00159 0.00159 2.02261 A48 2.07588 0.00002 0.00000 -0.00024 -0.00024 2.07564 A49 2.08943 0.00001 0.00000 -0.00028 -0.00028 2.08916 A50 2.00637 0.00003 0.00000 0.00147 0.00147 2.00783 A51 1.75175 -0.00003 0.00000 -0.00075 -0.00075 1.75100 A52 1.36657 -0.00001 0.00000 0.00053 0.00053 1.36709 A53 0.72587 0.00000 0.00000 0.00058 0.00058 0.72645 A54 1.99759 -0.00002 0.00000 -0.00023 -0.00023 1.99736 A55 1.12608 -0.00003 0.00000 -0.00141 -0.00141 1.12467 A56 1.94839 -0.00002 0.00000 0.00064 0.00064 1.94903 D1 1.12361 -0.00002 0.00000 -0.00286 -0.00286 1.12075 D2 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D3 -1.64237 -0.00001 0.00000 -0.00149 -0.00149 -1.64386 D4 3.08454 -0.00002 0.00000 -0.00102 -0.00102 3.08351 D5 1.96115 0.00001 0.00000 0.00178 0.00178 1.96293 D6 0.31856 -0.00001 0.00000 0.00035 0.00035 0.31890 D7 0.69010 -0.00003 0.00000 -0.00383 -0.00383 0.68627 D8 -0.43329 -0.00001 0.00000 -0.00102 -0.00102 -0.43431 D9 -2.07588 -0.00002 0.00000 -0.00245 -0.00246 -2.07834 D10 1.49758 -0.00002 0.00000 -0.00255 -0.00255 1.49502 D11 0.37419 0.00000 0.00000 0.00025 0.00025 0.37444 D12 -1.26840 -0.00001 0.00000 -0.00118 -0.00118 -1.26958 D13 -0.59208 -0.00001 0.00000 -0.00264 -0.00264 -0.59472 D14 -1.71546 0.00001 0.00000 0.00016 0.00016 -1.71530 D15 2.92513 0.00000 0.00000 -0.00127 -0.00127 2.92386 D16 -0.00046 0.00000 0.00000 0.00012 0.00012 -0.00034 D17 -1.12317 0.00002 0.00000 0.00274 0.00274 -1.12042 D18 -3.08426 0.00001 0.00000 0.00088 0.00088 -3.08338 D19 0.59252 0.00000 0.00000 0.00254 0.00254 0.59506 D20 -0.68955 0.00003 0.00000 0.00368 0.00368 -0.68587 D21 -1.49701 0.00002 0.00000 0.00242 0.00242 -1.49459 D22 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D23 -1.96086 -0.00001 0.00000 -0.00193 -0.00193 -1.96279 D24 1.71592 -0.00002 0.00000 -0.00026 -0.00026 1.71566 D25 0.43385 0.00001 0.00000 0.00088 0.00088 0.43473 D26 -0.37361 0.00000 0.00000 -0.00039 -0.00039 -0.37400 D27 1.64281 0.00001 0.00000 0.00137 0.00137 1.64418 D28 -0.31828 0.00000 0.00000 -0.00049 -0.00049 -0.31877 D29 -2.92469 -0.00001 0.00000 0.00117 0.00117 -2.92351 D30 2.07643 0.00002 0.00000 0.00231 0.00231 2.07874 D31 1.26897 0.00001 0.00000 0.00105 0.00105 1.27002 D32 2.24108 -0.00002 0.00000 0.00104 0.00104 2.24212 D33 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D34 -2.02122 -0.00001 0.00000 0.00056 0.00056 -2.02065 D35 -0.00036 0.00000 0.00000 0.00010 0.00010 -0.00027 D36 -2.24180 0.00002 0.00000 -0.00085 -0.00085 -2.24265 D37 2.02052 0.00001 0.00000 -0.00038 -0.00038 2.02014 D38 -2.02124 -0.00001 0.00000 0.00057 0.00057 -2.02067 D39 2.02051 0.00001 0.00000 -0.00038 -0.00038 2.02014 D40 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D41 -0.00047 0.00000 0.00000 0.00013 0.00013 -0.00035 D42 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D43 1.12364 -0.00002 0.00000 -0.00288 -0.00288 1.12077 D44 -1.64230 -0.00001 0.00000 -0.00154 -0.00154 -1.64384 D45 0.37420 0.00000 0.00000 0.00023 0.00023 0.37444 D46 1.49762 -0.00002 0.00000 -0.00258 -0.00258 1.49504 D47 -1.26832 -0.00001 0.00000 -0.00125 -0.00125 -1.26957 D48 -0.43324 -0.00001 0.00000 -0.00104 -0.00104 -0.43428 D49 0.69017 -0.00003 0.00000 -0.00385 -0.00385 0.68632 D50 -2.07577 -0.00002 0.00000 -0.00252 -0.00252 -2.07829 D51 -1.71564 0.00002 0.00000 0.00020 0.00020 -1.71544 D52 -0.59223 0.00000 0.00000 -0.00262 -0.00262 -0.59484 D53 2.92502 0.00000 0.00000 -0.00128 -0.00128 2.92374 D54 1.96107 0.00001 0.00000 0.00189 0.00189 1.96295 D55 3.08448 -0.00001 0.00000 -0.00093 -0.00093 3.08355 D56 0.31854 0.00000 0.00000 0.00041 0.00041 0.31895 D57 0.00022 0.00000 0.00000 -0.00006 -0.00006 0.00016 D58 -0.37360 0.00000 0.00000 -0.00041 -0.00041 -0.37400 D59 1.71578 -0.00001 0.00000 -0.00024 -0.00024 1.71554 D60 -1.96089 -0.00001 0.00000 -0.00185 -0.00185 -1.96274 D61 0.43388 0.00001 0.00000 0.00087 0.00087 0.43475 D62 -1.12321 0.00002 0.00000 0.00276 0.00276 -1.12045 D63 -1.49703 0.00002 0.00000 0.00242 0.00242 -1.49462 D64 0.59235 0.00001 0.00000 0.00258 0.00258 0.59493 D65 -3.08432 0.00001 0.00000 0.00098 0.00098 -3.08335 D66 -0.68956 0.00003 0.00000 0.00369 0.00369 -0.68586 D67 1.64274 0.00001 0.00000 0.00143 0.00143 1.64416 D68 1.26891 0.00001 0.00000 0.00108 0.00108 1.26999 D69 -2.92489 0.00000 0.00000 0.00124 0.00124 -2.92365 D70 -0.31838 0.00001 0.00000 -0.00036 -0.00036 -0.31874 D71 2.07639 0.00002 0.00000 0.00235 0.00235 2.07874 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005258 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-1.405248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016653 0.363164 0.001805 2 6 0 0.690992 1.583084 0.590780 3 6 0 1.015306 2.803554 0.002156 4 6 0 3.220635 2.804644 0.001974 5 6 0 3.546205 1.584696 0.590967 6 6 0 3.221978 0.364254 0.002265 7 1 0 0.791887 -0.563710 0.523235 8 1 0 0.505777 1.582821 1.666088 9 1 0 3.731257 1.584919 1.666303 10 1 0 3.232913 0.284037 -1.081561 11 1 0 3.447574 -0.562197 0.524093 12 1 0 1.006148 0.283327 -1.082056 13 1 0 0.789581 3.729963 0.524006 14 1 0 1.004400 2.883808 -1.081670 15 1 0 3.231428 2.884513 -1.081884 16 1 0 3.445379 3.731478 0.523487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393253 0.000000 3 C 2.440391 1.393271 0.000000 4 C 3.289128 2.870190 2.205329 0.000000 5 C 2.870172 2.855213 2.870151 1.393263 0.000000 6 C 2.205325 2.870154 3.289314 2.440391 1.393260 7 H 1.086970 2.150226 3.414661 4.185253 3.493781 8 H 2.125652 1.091142 2.125671 3.410656 3.224917 9 H 3.410618 3.224897 3.410403 2.125666 1.091142 10 H 2.468148 3.308416 3.527066 2.743658 2.141780 11 H 2.653008 3.493626 4.185287 3.414634 2.150198 12 H 1.086848 2.141745 2.743564 3.526487 3.308241 13 H 3.414615 2.150178 1.086974 2.653065 3.493656 14 H 2.743668 2.141774 1.086847 2.468247 3.308500 15 H 3.526587 3.308373 2.468379 1.086850 2.141738 16 H 4.185261 3.493819 2.652939 1.086972 2.150207 6 7 8 9 10 6 C 0.000000 7 H 2.652898 0.000000 8 H 3.410419 2.448585 0.000000 9 H 2.125656 3.816165 3.225481 0.000000 10 H 1.086846 3.041818 4.083343 3.080812 0.000000 11 H 1.086972 2.655688 3.815681 2.448515 1.827653 12 H 2.468239 1.827659 3.080804 4.083361 2.226766 13 H 4.185304 4.293674 2.448492 3.815694 4.519085 14 H 3.527140 3.808709 3.080806 4.083407 3.424190 15 H 2.743570 4.518629 4.083494 3.080796 2.600477 16 H 3.414642 5.048729 3.816218 2.448564 3.808697 11 12 13 14 15 11 H 0.000000 12 H 3.042234 0.000000 13 H 5.048521 3.808626 0.000000 14 H 4.519128 2.600481 1.827654 0.000000 15 H 3.808634 3.423162 3.042414 2.227027 0.000000 16 H 4.293675 4.518558 2.655799 3.041948 1.827660 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 1.102426 -1.220330 0.177319 2 6 0 1.427637 -0.000289 -0.411656 3 6 0 1.102875 1.220061 0.176969 4 6 0 -1.102454 1.220340 0.177151 5 6 0 -1.427576 0.000273 -0.411843 6 6 0 -1.102900 -1.220051 0.176859 7 1 0 1.327533 -2.147121 -0.344110 8 1 0 1.612852 -0.000484 -1.486964 9 1 0 -1.612628 0.000428 -1.487178 10 1 0 -1.113806 -1.300272 1.260686 11 1 0 -1.328155 -2.146584 -0.344969 12 1 0 1.112960 -1.300162 1.261180 13 1 0 1.328259 2.146553 -0.344881 14 1 0 1.113751 1.300319 1.260794 15 1 0 -1.113277 1.300205 1.261009 16 1 0 -1.327540 2.147091 -0.344362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419128 3.5706408 2.2817745 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1838542890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092592 A.U. after 8 cycles Convg = 0.6033D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049505 0.000063459 0.000026047 2 6 -0.000076687 -0.000000817 0.000021163 3 6 -0.000048837 -0.000066045 0.000026939 4 6 0.000048550 -0.000064397 0.000029125 5 6 0.000077495 -0.000003126 0.000021149 6 6 0.000049606 0.000065496 0.000025131 7 1 0.000005369 -0.000023744 -0.000024714 8 1 -0.000028584 0.000000127 -0.000009904 9 1 0.000028702 0.000000591 -0.000009863 10 1 -0.000013149 -0.000028780 -0.000005968 11 1 -0.000006866 -0.000024882 -0.000026682 12 1 0.000013943 -0.000031099 -0.000005482 13 1 0.000010378 0.000026043 -0.000028584 14 1 0.000019539 0.000029987 -0.000006413 15 1 -0.000021585 0.000032294 -0.000005481 16 1 -0.000008367 0.000024893 -0.000026464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077495 RMS 0.000033744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065445 RMS 0.000012086 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01450 0.00456 0.01236 0.02324 0.02794 Eigenvalues --- 0.02802 0.03614 0.03666 0.03733 0.04267 Eigenvalues --- 0.04760 0.05064 0.05158 0.05238 0.05509 Eigenvalues --- 0.05798 0.07409 0.10666 0.11738 0.12439 Eigenvalues --- 0.12933 0.13260 0.14689 0.14829 0.14998 Eigenvalues --- 0.15126 0.15380 0.16412 0.28827 0.28946 Eigenvalues --- 0.28951 0.29525 0.29656 0.30592 0.31977 Eigenvalues --- 0.32468 0.36437 0.36485 0.38958 0.43124 Eigenvalues --- 0.46768 0.49409 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R14 R5 1 -0.34870 0.34232 -0.23890 -0.23888 0.23869 R22 R13 R17 R25 R4 1 0.23857 -0.17885 -0.17873 0.17593 0.17585 RFO step: Lambda0=3.082429104D-11 Lambda=-3.92601687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026466 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00000 0.00003 0.00003 2.63289 R2 4.16746 0.00003 0.00000 0.00036 0.00036 4.16782 R3 2.05408 0.00000 0.00000 0.00002 0.00002 2.05410 R4 4.66412 0.00000 0.00000 -0.00029 -0.00029 4.66384 R5 5.01346 0.00001 0.00000 0.00028 0.00028 5.01374 R6 2.05385 0.00000 0.00000 0.00001 0.00001 2.05386 R7 2.63290 0.00000 0.00000 0.00002 0.00002 2.63292 R8 5.39557 0.00007 0.00000 0.00178 0.00178 5.39735 R9 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R10 4.16747 0.00002 0.00000 0.00038 0.00038 4.16784 R11 2.05408 0.00000 0.00000 0.00002 0.00002 2.05410 R12 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R13 4.66456 0.00000 0.00000 -0.00037 -0.00037 4.66419 R14 5.01333 0.00001 0.00000 0.00031 0.00031 5.01364 R15 2.63289 0.00000 0.00000 0.00003 0.00003 2.63291 R16 5.01357 0.00001 0.00000 0.00028 0.00028 5.01385 R17 4.66431 0.00000 0.00000 -0.00033 -0.00033 4.66398 R18 2.05385 0.00000 0.00000 0.00001 0.00001 2.05386 R19 2.05408 0.00000 0.00000 0.00002 0.00002 2.05410 R20 2.63288 0.00000 0.00000 0.00003 0.00003 2.63291 R21 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 R22 5.01325 0.00001 0.00000 0.00030 0.00030 5.01355 R23 2.05384 0.00000 0.00000 0.00001 0.00001 2.05385 R24 2.05408 0.00000 0.00000 0.00002 0.00002 2.05410 R25 4.66430 0.00000 0.00000 -0.00030 -0.00030 4.66400 A1 1.80618 0.00001 0.00000 0.00027 0.00027 1.80646 A2 2.08921 0.00002 0.00000 0.00014 0.00014 2.08935 A3 2.00811 0.00001 0.00000 0.00025 0.00025 2.00836 A4 2.02234 0.00002 0.00000 0.00035 0.00035 2.02269 A5 2.07559 0.00001 0.00000 0.00006 0.00006 2.07566 A6 1.94863 -0.00002 0.00000 -0.00011 -0.00011 1.94852 A7 1.36700 -0.00001 0.00000 -0.00001 -0.00001 1.36699 A8 1.99737 -0.00003 0.00000 -0.00018 -0.00018 1.99719 A9 0.72644 -0.00001 0.00000 -0.00005 -0.00005 0.72639 A10 1.12474 -0.00001 0.00000 -0.00038 -0.00038 1.12437 A11 1.75134 -0.00002 0.00000 -0.00044 -0.00044 1.75090 A12 2.13411 -0.00002 0.00000 -0.00012 -0.00012 2.13400 A13 1.33541 -0.00001 0.00000 -0.00027 -0.00027 1.33514 A14 2.04436 0.00001 0.00000 0.00004 0.00004 2.04441 A15 1.33539 -0.00001 0.00000 -0.00027 -0.00027 1.33512 A16 2.04437 0.00001 0.00000 0.00004 0.00004 2.04441 A17 1.74130 0.00001 0.00000 0.00048 0.00048 1.74178 A18 1.80620 0.00001 0.00000 0.00027 0.00027 1.80647 A19 2.08910 0.00002 0.00000 0.00016 0.00016 2.08926 A20 2.07562 0.00001 0.00000 0.00007 0.00007 2.07568 A21 2.00783 0.00001 0.00000 0.00028 0.00028 2.00811 A22 2.02260 0.00001 0.00000 0.00032 0.00032 2.02292 A23 1.99736 -0.00003 0.00000 -0.00018 -0.00018 1.99718 A24 1.94909 -0.00002 0.00000 -0.00016 -0.00016 1.94892 A25 1.36716 -0.00001 0.00000 -0.00003 -0.00003 1.36714 A26 1.12479 -0.00001 0.00000 -0.00041 -0.00041 1.12438 A27 1.75110 -0.00002 0.00000 -0.00044 -0.00044 1.75066 A28 0.72643 -0.00001 0.00000 -0.00005 -0.00005 0.72638 A29 1.80617 0.00001 0.00000 0.00027 0.00027 1.80644 A30 2.02231 0.00002 0.00000 0.00036 0.00036 2.02267 A31 2.00810 0.00001 0.00000 0.00025 0.00025 2.00835 A32 2.07556 0.00002 0.00000 0.00007 0.00007 2.07563 A33 2.08917 0.00002 0.00000 0.00015 0.00015 2.08932 A34 0.72641 -0.00001 0.00000 -0.00005 -0.00005 0.72637 A35 1.75147 -0.00002 0.00000 -0.00048 -0.00048 1.75099 A36 1.36705 -0.00001 0.00000 -0.00001 -0.00001 1.36704 A37 1.12490 -0.00001 0.00000 -0.00043 -0.00043 1.12447 A38 1.94867 -0.00002 0.00000 -0.00012 -0.00012 1.94856 A39 1.99737 -0.00003 0.00000 -0.00018 -0.00018 1.99719 A40 1.33542 -0.00001 0.00000 -0.00027 -0.00027 1.33515 A41 1.33540 -0.00001 0.00000 -0.00027 -0.00027 1.33512 A42 1.74128 0.00001 0.00000 0.00049 0.00049 1.74177 A43 2.13411 -0.00002 0.00000 -0.00012 -0.00012 2.13400 A44 2.04437 0.00001 0.00000 0.00004 0.00004 2.04441 A45 2.04436 0.00001 0.00000 0.00004 0.00004 2.04440 A46 1.80620 0.00001 0.00000 0.00027 0.00027 1.80647 A47 2.02261 0.00001 0.00000 0.00032 0.00032 2.02293 A48 2.07564 0.00001 0.00000 0.00006 0.00006 2.07570 A49 2.08916 0.00002 0.00000 0.00014 0.00014 2.08930 A50 2.00783 0.00001 0.00000 0.00028 0.00028 2.00812 A51 1.75100 -0.00002 0.00000 -0.00040 -0.00040 1.75060 A52 1.36709 -0.00001 0.00000 -0.00002 -0.00002 1.36707 A53 0.72645 -0.00001 0.00000 -0.00005 -0.00005 0.72640 A54 1.99736 -0.00003 0.00000 -0.00018 -0.00018 1.99718 A55 1.12467 -0.00001 0.00000 -0.00037 -0.00037 1.12430 A56 1.94903 -0.00002 0.00000 -0.00015 -0.00015 1.94888 D1 1.12075 0.00000 0.00000 -0.00053 -0.00053 1.12022 D2 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D3 -1.64386 -0.00001 0.00000 -0.00042 -0.00042 -1.64428 D4 3.08351 0.00000 0.00000 -0.00030 -0.00030 3.08322 D5 1.96293 0.00000 0.00000 0.00021 0.00021 1.96314 D6 0.31890 0.00000 0.00000 -0.00019 -0.00019 0.31871 D7 0.68627 0.00000 0.00000 -0.00062 -0.00062 0.68565 D8 -0.43431 0.00000 0.00000 -0.00011 -0.00011 -0.43442 D9 -2.07834 -0.00001 0.00000 -0.00052 -0.00052 -2.07885 D10 1.49502 -0.00001 0.00000 -0.00056 -0.00056 1.49447 D11 0.37444 0.00000 0.00000 -0.00005 -0.00005 0.37439 D12 -1.26958 -0.00001 0.00000 -0.00045 -0.00045 -1.27004 D13 -0.59472 0.00000 0.00000 -0.00031 -0.00031 -0.59502 D14 -1.71530 0.00000 0.00000 0.00020 0.00020 -1.71510 D15 2.92386 0.00000 0.00000 -0.00020 -0.00020 2.92366 D16 -0.00034 0.00000 0.00000 0.00004 0.00004 -0.00030 D17 -1.12042 0.00000 0.00000 0.00049 0.00049 -1.11993 D18 -3.08338 0.00000 0.00000 0.00028 0.00028 -3.08310 D19 0.59506 0.00000 0.00000 0.00023 0.00023 0.59530 D20 -0.68587 0.00000 0.00000 0.00058 0.00058 -0.68529 D21 -1.49459 0.00001 0.00000 0.00051 0.00051 -1.49408 D22 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D23 -1.96279 0.00000 0.00000 -0.00023 -0.00023 -1.96302 D24 1.71566 -0.00001 0.00000 -0.00028 -0.00028 1.71538 D25 0.43473 0.00000 0.00000 0.00007 0.00007 0.43479 D26 -0.37400 0.00000 0.00000 0.00000 0.00000 -0.37400 D27 1.64418 0.00001 0.00000 0.00039 0.00039 1.64457 D28 -0.31877 0.00000 0.00000 0.00017 0.00017 -0.31860 D29 -2.92351 0.00000 0.00000 0.00013 0.00013 -2.92338 D30 2.07874 0.00001 0.00000 0.00048 0.00048 2.07922 D31 1.27002 0.00001 0.00000 0.00041 0.00041 1.27042 D32 2.24212 -0.00002 0.00000 0.00017 0.00017 2.24229 D33 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00023 D34 -2.02065 -0.00001 0.00000 0.00010 0.00010 -2.02055 D35 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00023 D36 -2.24265 0.00002 0.00000 -0.00011 -0.00011 -2.24276 D37 2.02014 0.00001 0.00000 -0.00004 -0.00004 2.02010 D38 -2.02067 -0.00001 0.00000 0.00010 0.00010 -2.02056 D39 2.02014 0.00001 0.00000 -0.00003 -0.00004 2.02010 D40 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00022 D41 -0.00035 0.00000 0.00000 0.00004 0.00004 -0.00030 D42 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D43 1.12077 0.00000 0.00000 -0.00054 -0.00054 1.12023 D44 -1.64384 -0.00001 0.00000 -0.00043 -0.00043 -1.64427 D45 0.37444 0.00000 0.00000 -0.00005 -0.00005 0.37439 D46 1.49504 -0.00001 0.00000 -0.00057 -0.00057 1.49447 D47 -1.26957 -0.00001 0.00000 -0.00047 -0.00047 -1.27004 D48 -0.43428 0.00000 0.00000 -0.00012 -0.00012 -0.43440 D49 0.68632 -0.00001 0.00000 -0.00064 -0.00064 0.68568 D50 -2.07829 -0.00001 0.00000 -0.00054 -0.00054 -2.07882 D51 -1.71544 0.00001 0.00000 0.00025 0.00025 -1.71519 D52 -0.59484 0.00000 0.00000 -0.00026 -0.00026 -0.59511 D53 2.92374 0.00000 0.00000 -0.00016 -0.00016 2.92358 D54 1.96295 0.00000 0.00000 0.00022 0.00022 1.96317 D55 3.08355 0.00000 0.00000 -0.00030 -0.00030 3.08325 D56 0.31895 0.00000 0.00000 -0.00020 -0.00020 0.31875 D57 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D58 -0.37400 0.00000 0.00000 0.00000 0.00000 -0.37401 D59 1.71554 0.00000 0.00000 -0.00024 -0.00024 1.71530 D60 -1.96274 0.00000 0.00000 -0.00024 -0.00024 -1.96298 D61 0.43475 0.00000 0.00000 0.00006 0.00006 0.43481 D62 -1.12045 0.00000 0.00000 0.00050 0.00050 -1.11995 D63 -1.49462 0.00001 0.00000 0.00051 0.00051 -1.49410 D64 0.59493 0.00000 0.00000 0.00028 0.00028 0.59521 D65 -3.08335 0.00000 0.00000 0.00028 0.00028 -3.08307 D66 -0.68586 0.00000 0.00000 0.00058 0.00058 -0.68529 D67 1.64416 0.00001 0.00000 0.00039 0.00039 1.64456 D68 1.26999 0.00001 0.00000 0.00041 0.00041 1.27040 D69 -2.92365 0.00000 0.00000 0.00018 0.00018 -2.92347 D70 -0.31874 0.00000 0.00000 0.00018 0.00018 -0.31857 D71 2.07874 0.00001 0.00000 0.00048 0.00048 2.07922 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001880 0.001800 NO RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.962897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016555 0.363185 0.001905 2 6 0 0.690523 1.583087 0.590747 3 6 0 1.015207 2.803520 0.002222 4 6 0 3.220735 2.804622 0.002082 5 6 0 3.546675 1.584691 0.590937 6 6 0 3.222071 0.364287 0.002330 7 1 0 0.791827 -0.563795 0.523187 8 1 0 0.504792 1.582842 1.665965 9 1 0 3.732252 1.584895 1.666181 10 1 0 3.232625 0.284008 -1.081502 11 1 0 3.447643 -0.562290 0.523968 12 1 0 1.006404 0.283243 -1.081957 13 1 0 0.789514 3.730061 0.523873 14 1 0 1.004723 2.883836 -1.081609 15 1 0 3.231127 2.884595 -1.081778 16 1 0 3.445437 3.731568 0.523437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440336 1.393284 0.000000 4 C 3.289229 2.870653 2.205528 0.000000 5 C 2.870635 2.856152 2.870620 1.393276 0.000000 6 C 2.205517 2.870617 3.289393 2.440336 1.393274 7 H 1.086981 2.150332 3.414691 4.185377 3.494248 8 H 2.125690 1.091141 2.125705 3.411393 3.226258 9 H 3.411364 3.226248 3.411179 2.125702 1.091141 10 H 2.467997 3.308520 3.526945 2.743682 2.141834 11 H 2.653157 3.494111 4.185408 3.414666 2.150306 12 H 1.086854 2.141802 2.743596 3.526437 3.308371 13 H 3.414653 2.150295 1.086985 2.653213 3.494145 14 H 2.743688 2.141832 1.086853 2.468070 3.308581 15 H 3.526501 3.308464 2.468183 1.086855 2.141797 16 H 4.185388 3.494288 2.653103 1.086983 2.150323 6 7 8 9 10 6 C 0.000000 7 H 2.653057 0.000000 8 H 3.411182 2.448751 0.000000 9 H 2.125693 3.816989 3.227461 0.000000 10 H 1.086852 3.041594 4.083701 3.080859 0.000000 11 H 1.086983 2.655816 3.816559 2.448684 1.827563 12 H 2.468082 1.827568 3.080852 4.083725 2.226221 13 H 4.185425 4.293857 2.448671 3.816584 4.518994 14 H 3.526993 3.808786 3.080856 4.083749 3.423836 15 H 2.743597 4.518572 4.083816 3.080848 2.600587 16 H 3.414679 5.048940 3.817039 2.448741 3.808778 11 12 13 14 15 11 H 0.000000 12 H 3.041968 0.000000 13 H 5.048755 3.808712 0.000000 14 H 4.519017 2.600594 1.827562 0.000000 15 H 3.808715 3.422927 3.042105 2.226404 0.000000 16 H 4.293859 4.518531 2.655924 3.041694 1.827568 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 1.102548 -1.220286 0.177249 2 6 0 1.428106 -0.000258 -0.411593 3 6 0 1.102949 1.220050 0.176933 4 6 0 -1.102579 1.220297 0.177073 5 6 0 -1.428046 0.000239 -0.411782 6 6 0 -1.102969 -1.220039 0.176824 7 1 0 1.327634 -2.147179 -0.344033 8 1 0 1.613838 -0.000431 -1.486810 9 1 0 -1.613623 0.000372 -1.487027 10 1 0 -1.113492 -1.300322 1.260656 11 1 0 -1.328182 -2.146703 -0.344814 12 1 0 1.112729 -1.300224 1.261112 13 1 0 1.328284 2.146678 -0.344719 14 1 0 1.113402 1.300369 1.260763 15 1 0 -1.113002 1.300265 1.260932 16 1 0 -1.327640 2.147156 -0.344282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421076 3.5695539 2.2813010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1722148079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092878 A.U. after 7 cycles Convg = 0.3942D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045278 0.000034245 0.000005991 2 6 0.000000861 0.000001735 0.000029384 3 6 -0.000045865 -0.000038132 0.000007209 4 6 0.000045462 -0.000036804 0.000008609 5 6 -0.000000014 -0.000000564 0.000029425 6 6 0.000045457 0.000035966 0.000005328 7 1 -0.000000903 -0.000009525 -0.000014536 8 1 -0.000022703 -0.000000013 -0.000009191 9 1 0.000022646 0.000000627 -0.000009168 10 1 -0.000008319 -0.000015110 -0.000001063 11 1 -0.000000571 -0.000010617 -0.000016385 12 1 0.000009169 -0.000017331 -0.000000611 13 1 0.000003521 0.000011275 -0.000017513 14 1 0.000012753 0.000015926 -0.000001390 15 1 -0.000014583 0.000018185 -0.000000603 16 1 -0.000001631 0.000010137 -0.000015485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045865 RMS 0.000020312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028920 RMS 0.000006583 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01450 0.00703 0.01021 0.01926 0.02331 Eigenvalues --- 0.02797 0.03614 0.03666 0.03733 0.04266 Eigenvalues --- 0.04650 0.05063 0.05158 0.05237 0.05508 Eigenvalues --- 0.05798 0.07408 0.10327 0.11740 0.12437 Eigenvalues --- 0.12904 0.13257 0.14517 0.14828 0.14997 Eigenvalues --- 0.15125 0.15380 0.16412 0.28828 0.28954 Eigenvalues --- 0.28963 0.29486 0.29656 0.30594 0.31978 Eigenvalues --- 0.32469 0.36437 0.36498 0.38962 0.43126 Eigenvalues --- 0.46764 0.49534 Eigenvectors required to have negative eigenvalues: R10 R2 R5 R22 R16 1 -0.34817 0.34287 0.23904 0.23892 -0.23854 R14 R13 R17 R25 R4 1 -0.23851 -0.17889 -0.17876 0.17585 0.17577 RFO step: Lambda0=1.119373344D-11 Lambda=-2.11180851D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024675 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63289 R2 4.16782 0.00002 0.00000 0.00094 0.00094 4.16876 R3 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R4 4.66384 0.00000 0.00000 0.00024 0.00024 4.66408 R5 5.01374 0.00001 0.00000 0.00080 0.00080 5.01454 R6 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R7 2.63292 -0.00001 0.00000 -0.00001 -0.00001 2.63291 R8 5.39735 0.00003 0.00000 0.00159 0.00159 5.39894 R9 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R10 4.16784 0.00001 0.00000 0.00094 0.00094 4.16879 R11 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R12 2.05385 0.00000 0.00000 0.00000 0.00000 2.05386 R13 4.66419 0.00000 0.00000 0.00015 0.00015 4.66434 R14 5.01364 0.00001 0.00000 0.00081 0.00081 5.01444 R15 2.63291 -0.00001 0.00000 -0.00001 -0.00001 2.63290 R16 5.01385 0.00000 0.00000 0.00078 0.00078 5.01462 R17 4.66398 0.00000 0.00000 0.00018 0.00018 4.66416 R18 2.05386 0.00000 0.00000 0.00000 0.00000 2.05386 R19 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R20 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R21 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R22 5.01355 0.00001 0.00000 0.00082 0.00082 5.01437 R23 2.05385 0.00000 0.00000 0.00000 0.00000 2.05386 R24 2.05410 0.00000 0.00000 0.00001 0.00001 2.05411 R25 4.66400 0.00000 0.00000 0.00023 0.00023 4.66423 A1 1.80646 0.00000 0.00000 0.00013 0.00013 1.80659 A2 2.08935 0.00001 0.00000 0.00015 0.00015 2.08950 A3 2.00836 0.00001 0.00000 0.00010 0.00010 2.00846 A4 2.02269 0.00001 0.00000 0.00018 0.00018 2.02288 A5 2.07566 0.00001 0.00000 0.00009 0.00009 2.07575 A6 1.94852 -0.00001 0.00000 -0.00011 -0.00011 1.94841 A7 1.36699 0.00000 0.00000 0.00004 0.00004 1.36703 A8 1.99719 -0.00001 0.00000 -0.00015 -0.00015 1.99704 A9 0.72639 0.00000 0.00000 -0.00013 -0.00013 0.72626 A10 1.12437 -0.00001 0.00000 -0.00031 -0.00031 1.12406 A11 1.75090 -0.00001 0.00000 -0.00044 -0.00044 1.75046 A12 2.13400 -0.00001 0.00000 -0.00009 -0.00009 2.13391 A13 1.33514 0.00000 0.00000 -0.00013 -0.00013 1.33501 A14 2.04441 0.00001 0.00000 0.00008 0.00008 2.04448 A15 1.33512 0.00000 0.00000 -0.00013 -0.00013 1.33500 A16 2.04441 0.00001 0.00000 0.00007 0.00007 2.04448 A17 1.74178 0.00001 0.00000 0.00044 0.00044 1.74222 A18 1.80647 0.00000 0.00000 0.00012 0.00012 1.80660 A19 2.08926 0.00001 0.00000 0.00018 0.00018 2.08944 A20 2.07568 0.00001 0.00000 0.00010 0.00010 2.07578 A21 2.00811 0.00001 0.00000 0.00013 0.00013 2.00824 A22 2.02292 0.00001 0.00000 0.00015 0.00015 2.02307 A23 1.99718 -0.00002 0.00000 -0.00015 -0.00015 1.99703 A24 1.94892 -0.00001 0.00000 -0.00018 -0.00018 1.94875 A25 1.36714 0.00000 0.00000 0.00001 0.00001 1.36715 A26 1.12438 -0.00001 0.00000 -0.00035 -0.00035 1.12403 A27 1.75066 -0.00001 0.00000 -0.00044 -0.00044 1.75022 A28 0.72638 0.00000 0.00000 -0.00012 -0.00012 0.72626 A29 1.80644 0.00000 0.00000 0.00013 0.00013 1.80658 A30 2.02267 0.00001 0.00000 0.00019 0.00019 2.02286 A31 2.00835 0.00001 0.00000 0.00010 0.00010 2.00845 A32 2.07563 0.00001 0.00000 0.00010 0.00010 2.07574 A33 2.08932 0.00001 0.00000 0.00017 0.00017 2.08949 A34 0.72637 0.00000 0.00000 -0.00012 -0.00012 0.72625 A35 1.75099 -0.00001 0.00000 -0.00049 -0.00049 1.75050 A36 1.36704 0.00000 0.00000 0.00002 0.00002 1.36706 A37 1.12447 -0.00001 0.00000 -0.00036 -0.00036 1.12411 A38 1.94856 -0.00001 0.00000 -0.00012 -0.00012 1.94843 A39 1.99719 -0.00002 0.00000 -0.00015 -0.00015 1.99704 A40 1.33515 0.00000 0.00000 -0.00013 -0.00013 1.33502 A41 1.33512 0.00000 0.00000 -0.00013 -0.00013 1.33499 A42 1.74177 0.00001 0.00000 0.00044 0.00044 1.74221 A43 2.13400 -0.00001 0.00000 -0.00009 -0.00009 2.13390 A44 2.04441 0.00001 0.00000 0.00007 0.00007 2.04449 A45 2.04440 0.00001 0.00000 0.00008 0.00008 2.04448 A46 1.80647 0.00000 0.00000 0.00013 0.00013 1.80660 A47 2.02293 0.00001 0.00000 0.00015 0.00015 2.02308 A48 2.07570 0.00001 0.00000 0.00009 0.00009 2.07579 A49 2.08930 0.00001 0.00000 0.00016 0.00016 2.08946 A50 2.00812 0.00001 0.00000 0.00014 0.00014 2.00825 A51 1.75060 -0.00001 0.00000 -0.00040 -0.00040 1.75020 A52 1.36707 0.00000 0.00000 0.00003 0.00003 1.36710 A53 0.72640 0.00000 0.00000 -0.00013 -0.00013 0.72627 A54 1.99718 -0.00001 0.00000 -0.00015 -0.00015 1.99703 A55 1.12430 -0.00001 0.00000 -0.00030 -0.00030 1.12399 A56 1.94888 -0.00001 0.00000 -0.00016 -0.00016 1.94872 D1 1.12022 0.00000 0.00000 -0.00024 -0.00024 1.11998 D2 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D3 -1.64428 0.00000 0.00000 -0.00044 -0.00044 -1.64472 D4 3.08322 0.00000 0.00000 -0.00010 -0.00010 3.08311 D5 1.96314 0.00000 0.00000 0.00011 0.00011 1.96326 D6 0.31871 0.00000 0.00000 -0.00030 -0.00030 0.31841 D7 0.68565 0.00000 0.00000 -0.00024 -0.00024 0.68540 D8 -0.43442 0.00000 0.00000 -0.00003 -0.00003 -0.43445 D9 -2.07885 0.00000 0.00000 -0.00044 -0.00044 -2.07930 D10 1.49447 0.00000 0.00000 -0.00033 -0.00033 1.49413 D11 0.37439 0.00000 0.00000 -0.00011 -0.00011 0.37428 D12 -1.27004 -0.00001 0.00000 -0.00053 -0.00053 -1.27057 D13 -0.59502 0.00000 0.00000 0.00005 0.00005 -0.59497 D14 -1.71510 0.00000 0.00000 0.00027 0.00027 -1.71483 D15 2.92366 0.00000 0.00000 -0.00015 -0.00015 2.92351 D16 -0.00030 0.00000 0.00000 0.00004 0.00004 -0.00025 D17 -1.11993 0.00000 0.00000 0.00020 0.00020 -1.11974 D18 -3.08310 0.00000 0.00000 0.00009 0.00009 -3.08301 D19 0.59530 0.00000 0.00000 -0.00013 -0.00013 0.59517 D20 -0.68529 0.00000 0.00000 0.00020 0.00020 -0.68509 D21 -1.49408 0.00000 0.00000 0.00028 0.00028 -1.49380 D22 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D23 -1.96302 0.00000 0.00000 -0.00013 -0.00013 -1.96315 D24 1.71538 0.00000 0.00000 -0.00035 -0.00035 1.71503 D25 0.43479 0.00000 0.00000 -0.00002 -0.00002 0.43477 D26 -0.37400 0.00000 0.00000 0.00006 0.00006 -0.37394 D27 1.64457 0.00000 0.00000 0.00040 0.00040 1.64497 D28 -0.31860 0.00000 0.00000 0.00029 0.00029 -0.31831 D29 -2.92338 0.00000 0.00000 0.00007 0.00007 -2.92331 D30 2.07922 0.00000 0.00000 0.00040 0.00040 2.07961 D31 1.27042 0.00001 0.00000 0.00048 0.00048 1.27090 D32 2.24229 -0.00001 0.00000 0.00006 0.00006 2.24235 D33 -0.00023 0.00000 0.00000 0.00003 0.00003 -0.00020 D34 -2.02055 -0.00001 0.00000 0.00004 0.00004 -2.02051 D35 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00020 D36 -2.24276 0.00001 0.00000 0.00001 0.00001 -2.24275 D37 2.02010 0.00001 0.00000 0.00002 0.00002 2.02013 D38 -2.02056 -0.00001 0.00000 0.00005 0.00005 -2.02051 D39 2.02010 0.00001 0.00000 0.00003 0.00003 2.02013 D40 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00019 D41 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00026 D42 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D43 1.12023 0.00000 0.00000 -0.00025 -0.00025 1.11998 D44 -1.64427 0.00000 0.00000 -0.00045 -0.00045 -1.64472 D45 0.37439 0.00000 0.00000 -0.00011 -0.00011 0.37427 D46 1.49447 0.00000 0.00000 -0.00034 -0.00034 1.49413 D47 -1.27004 -0.00001 0.00000 -0.00054 -0.00054 -1.27057 D48 -0.43440 0.00000 0.00000 -0.00004 -0.00004 -0.43444 D49 0.68568 0.00000 0.00000 -0.00026 -0.00026 0.68542 D50 -2.07882 0.00000 0.00000 -0.00046 -0.00046 -2.07928 D51 -1.71519 0.00000 0.00000 0.00032 0.00032 -1.71487 D52 -0.59511 0.00000 0.00000 0.00010 0.00010 -0.59501 D53 2.92358 0.00000 0.00000 -0.00010 -0.00010 2.92347 D54 1.96317 0.00000 0.00000 0.00011 0.00011 1.96328 D55 3.08325 0.00000 0.00000 -0.00012 -0.00012 3.08314 D56 0.31875 0.00000 0.00000 -0.00032 -0.00032 0.31843 D57 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D58 -0.37401 0.00000 0.00000 0.00006 0.00006 -0.37395 D59 1.71530 0.00000 0.00000 -0.00030 -0.00030 1.71500 D60 -1.96298 0.00000 0.00000 -0.00014 -0.00014 -1.96312 D61 0.43481 0.00000 0.00000 -0.00003 -0.00003 0.43478 D62 -1.11995 0.00000 0.00000 0.00020 0.00020 -1.11975 D63 -1.49410 0.00000 0.00000 0.00028 0.00028 -1.49382 D64 0.59521 0.00000 0.00000 -0.00008 -0.00008 0.59513 D65 -3.08307 0.00000 0.00000 0.00008 0.00008 -3.08299 D66 -0.68529 0.00000 0.00000 0.00019 0.00019 -0.68509 D67 1.64456 0.00000 0.00000 0.00040 0.00040 1.64496 D68 1.27040 0.00001 0.00000 0.00048 0.00048 1.27088 D69 -2.92347 0.00000 0.00000 0.00012 0.00012 -2.92335 D70 -0.31857 0.00000 0.00000 0.00028 0.00028 -0.31829 D71 2.07922 0.00000 0.00000 0.00039 0.00039 2.07961 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.055881D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2055 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.468 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6532 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8562 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2055 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4682 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6531 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6532 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4681 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6531 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4681 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5024 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.711 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0707 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.8918 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9264 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.6419 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3227 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4306 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6189 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.4215 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.3191 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2689 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4977 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1358 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4968 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1358 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.7967 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.5032 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7059 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.9279 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.056 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.9048 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4299 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.6652 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.3311 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.4223 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.3054 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6185 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5017 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.8903 -DE/DX = 0.0 ! ! A31 A(5,4,14) 115.0699 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9251 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.7093 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6179 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.3242 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3257 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.4277 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.644 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4304 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4983 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.4968 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.7961 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2689 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1362 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1355 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.5031 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.9054 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.929 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.7079 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.0566 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.3019 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3276 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6196 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4301 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.4175 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.6623 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1838 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0083 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.2106 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6553 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4798 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.261 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.2848 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.8907 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.1095 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.6266 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.4511 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.7677 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.0923 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.2678 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.5134 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) -0.017 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.1674 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.6486 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.1081 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.264 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.6044 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.4728 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.284 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.9118 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.4285 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.2269 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.2543 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.4976 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.1303 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.7899 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.4739 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) -0.0131 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.7692 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) -0.0134 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.5005 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.7435 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.7697 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.7433 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) -0.0128 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -0.0174 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0085 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1845 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.2099 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.4507 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.6267 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.7677 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -24.8894 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.2866 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.1078 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.273 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.097 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.5085 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4814 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6574 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.263 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0083 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.4291 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.2797 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.4702 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.9127 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.1685 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.6059 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 34.103 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.647 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.264 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2261 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.7887 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.5025 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2524 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016555 0.363185 0.001905 2 6 0 0.690523 1.583087 0.590747 3 6 0 1.015207 2.803520 0.002222 4 6 0 3.220735 2.804622 0.002082 5 6 0 3.546675 1.584691 0.590937 6 6 0 3.222071 0.364287 0.002330 7 1 0 0.791827 -0.563795 0.523187 8 1 0 0.504792 1.582842 1.665965 9 1 0 3.732252 1.584895 1.666181 10 1 0 3.232625 0.284008 -1.081502 11 1 0 3.447643 -0.562290 0.523968 12 1 0 1.006404 0.283243 -1.081957 13 1 0 0.789514 3.730061 0.523873 14 1 0 1.004723 2.883836 -1.081609 15 1 0 3.231127 2.884595 -1.081778 16 1 0 3.445437 3.731568 0.523437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440336 1.393284 0.000000 4 C 3.289229 2.870653 2.205528 0.000000 5 C 2.870635 2.856152 2.870620 1.393276 0.000000 6 C 2.205517 2.870617 3.289393 2.440336 1.393274 7 H 1.086981 2.150332 3.414691 4.185377 3.494248 8 H 2.125690 1.091141 2.125705 3.411393 3.226258 9 H 3.411364 3.226248 3.411179 2.125702 1.091141 10 H 2.467997 3.308520 3.526945 2.743682 2.141834 11 H 2.653157 3.494111 4.185408 3.414666 2.150306 12 H 1.086854 2.141802 2.743596 3.526437 3.308371 13 H 3.414653 2.150295 1.086985 2.653213 3.494145 14 H 2.743688 2.141832 1.086853 2.468070 3.308581 15 H 3.526501 3.308464 2.468183 1.086855 2.141797 16 H 4.185388 3.494288 2.653103 1.086983 2.150323 6 7 8 9 10 6 C 0.000000 7 H 2.653057 0.000000 8 H 3.411182 2.448751 0.000000 9 H 2.125693 3.816989 3.227461 0.000000 10 H 1.086852 3.041594 4.083701 3.080859 0.000000 11 H 1.086983 2.655816 3.816559 2.448684 1.827563 12 H 2.468082 1.827568 3.080852 4.083725 2.226221 13 H 4.185425 4.293857 2.448671 3.816584 4.518994 14 H 3.526993 3.808786 3.080856 4.083749 3.423836 15 H 2.743597 4.518572 4.083816 3.080848 2.600587 16 H 3.414679 5.048940 3.817039 2.448741 3.808778 11 12 13 14 15 11 H 0.000000 12 H 3.041968 0.000000 13 H 5.048755 3.808712 0.000000 14 H 4.519017 2.600594 1.827562 0.000000 15 H 3.808715 3.422927 3.042105 2.226404 0.000000 16 H 4.293859 4.518531 2.655924 3.041694 1.827568 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 1.102548 -1.220286 0.177249 2 6 0 1.428106 -0.000258 -0.411593 3 6 0 1.102949 1.220050 0.176933 4 6 0 -1.102579 1.220297 0.177073 5 6 0 -1.428046 0.000239 -0.411782 6 6 0 -1.102969 -1.220039 0.176824 7 1 0 1.327634 -2.147179 -0.344033 8 1 0 1.613838 -0.000431 -1.486810 9 1 0 -1.613623 0.000372 -1.487027 10 1 0 -1.113492 -1.300322 1.260656 11 1 0 -1.328182 -2.146703 -0.344814 12 1 0 1.112729 -1.300224 1.261112 13 1 0 1.328284 2.146678 -0.344719 14 1 0 1.113402 1.300369 1.260763 15 1 0 -1.113002 1.300265 1.260932 16 1 0 -1.327640 2.147156 -0.344282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421076 3.5695539 2.2813010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17259 -0.79553 -0.75754 -0.68444 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52542 -0.47617 -0.44910 -0.43520 Alpha occ. eigenvalues -- -0.39881 -0.37908 -0.36758 -0.35431 -0.34041 Alpha occ. eigenvalues -- -0.33394 -0.22881 -0.21265 Alpha virt. eigenvalues -- 0.00165 0.00861 0.09659 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13502 0.14037 0.17726 0.18739 0.19106 Alpha virt. eigenvalues -- 0.19580 0.23230 0.23467 0.26868 0.32834 Alpha virt. eigenvalues -- 0.36269 0.40852 0.48515 0.49958 0.54637 Alpha virt. eigenvalues -- 0.55124 0.55856 0.58258 0.60938 0.62017 Alpha virt. eigenvalues -- 0.64529 0.64800 0.67160 0.70501 0.72820 Alpha virt. eigenvalues -- 0.78188 0.79577 0.83959 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87693 0.88166 0.89962 0.91136 0.92626 Alpha virt. eigenvalues -- 0.94159 0.95470 0.98038 1.01357 1.09350 Alpha virt. eigenvalues -- 1.13676 1.21504 1.21901 1.27766 1.42531 Alpha virt. eigenvalues -- 1.53005 1.53153 1.53285 1.60750 1.64557 Alpha virt. eigenvalues -- 1.73581 1.78166 1.81271 1.86664 1.89393 Alpha virt. eigenvalues -- 1.96342 2.01968 2.05495 2.05764 2.06470 Alpha virt. eigenvalues -- 2.07117 2.13747 2.17950 2.25915 2.25964 Alpha virt. eigenvalues -- 2.30152 2.31336 2.35460 2.50897 2.51884 Alpha virt. eigenvalues -- 2.56672 2.58153 2.76015 2.81143 2.85067 Alpha virt. eigenvalues -- 2.89312 4.11775 4.27100 4.29073 4.38729 Alpha virt. eigenvalues -- 4.42742 4.53575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.566551 -0.042829 -0.021217 -0.023397 0.107779 2 C 0.566551 4.724188 0.566526 -0.023397 -0.041695 -0.023390 3 C -0.042829 0.566526 5.092681 0.107793 -0.023390 -0.021218 4 C -0.021217 -0.023397 0.107793 5.092659 0.566538 -0.042829 5 C -0.023397 -0.041695 -0.023390 0.566538 4.724187 0.566539 6 C 0.107779 -0.023390 -0.021218 -0.042829 0.566539 5.092687 7 H 0.364839 -0.025877 0.005214 0.000207 0.000375 -0.007213 8 H -0.054245 0.377128 -0.054244 0.000339 -0.001133 0.000339 9 H 0.000339 -0.001133 0.000339 -0.054245 0.377128 -0.054244 10 H -0.013132 -0.001341 0.001183 -0.008931 -0.035407 0.370466 11 H -0.007209 0.000375 0.000207 0.005214 -0.025878 0.364838 12 H 0.370466 -0.035412 -0.008930 0.001184 -0.001342 -0.013132 13 H 0.005214 -0.025879 0.364838 -0.007209 0.000375 0.000207 14 H -0.008931 -0.035407 0.370465 -0.013129 -0.001341 0.001183 15 H 0.001184 -0.001342 -0.013129 0.370465 -0.035413 -0.008931 16 H 0.000207 0.000375 -0.007213 0.364839 -0.025878 0.005214 7 8 9 10 11 12 1 C 0.364839 -0.054245 0.000339 -0.013132 -0.007209 0.370466 2 C -0.025877 0.377128 -0.001133 -0.001341 0.000375 -0.035412 3 C 0.005214 -0.054244 0.000339 0.001183 0.000207 -0.008930 4 C 0.000207 0.000339 -0.054245 -0.008931 0.005214 0.001184 5 C 0.000375 -0.001133 0.377128 -0.035407 -0.025878 -0.001342 6 C -0.007213 0.000339 -0.054244 0.370466 0.364838 -0.013132 7 H 0.567533 -0.007043 0.000054 0.000864 -0.001478 -0.041520 8 H -0.007043 0.617683 -0.000316 -0.000052 0.000055 0.005753 9 H 0.000054 -0.000316 0.617682 0.005752 -0.007044 -0.000052 10 H 0.000864 -0.000052 0.005752 0.575622 -0.041521 -0.003870 11 H -0.001478 0.000055 -0.007044 -0.041521 0.567539 0.000864 12 H -0.041520 0.005753 -0.000052 -0.003870 0.000864 0.575634 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005753 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007043 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008931 0.001184 0.000207 2 C -0.025879 -0.035407 -0.001342 0.000375 3 C 0.364838 0.370465 -0.013129 -0.007213 4 C -0.007209 -0.013129 0.370465 0.364839 5 C 0.000375 -0.001341 -0.035413 -0.025878 6 C 0.000207 0.001183 -0.008931 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005752 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005753 -0.007043 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567542 -0.041520 0.000864 -0.001478 14 H -0.041520 0.575619 -0.003868 0.000863 15 H 0.000864 -0.003868 0.575631 -0.041520 16 H -0.001478 0.000863 -0.041520 0.567535 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020271 3 C -0.338294 4 C -0.338283 5 C -0.020269 6 C -0.338295 7 H 0.144316 8 H 0.117026 9 H 0.117027 10 H 0.145602 11 H 0.144311 12 H 0.145594 13 H 0.144308 14 H 0.145602 15 H 0.145593 16 H 0.144315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048372 2 C 0.096756 3 C -0.048384 4 C -0.048375 5 C 0.096758 6 C -0.048383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.3519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4892 YY= -35.5693 ZZ= -35.6113 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5993 YY= 2.3206 ZZ= 2.2787 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0008 ZZZ= 1.2153 XYY= 0.0001 XXY= 0.0006 XXZ= -2.5156 XZZ= -0.0004 YZZ= 0.0001 YYZ= -1.5486 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.8724 YYYY= -319.1453 ZZZZ= -94.8328 XXXY= 0.0061 XXXZ= -0.0130 YYYX= -0.0008 YYYZ= 0.0015 ZZZX= -0.0091 ZZZY= 0.0016 XXYY= -119.4395 XXZZ= -78.9776 YYZZ= -70.2640 XXYZ= 0.0009 YYXZ= -0.0032 ZZXY= 0.0019 N-N= 2.251722148079D+02 E-N=-9.924922910257D+02 KE= 2.321698933909D+02 1|1|UNPC-CHWS-269|FTS|RB3LYP|6-31G(d)|C6H10|LL4010|06-Dec-2012|0||# op t=(ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.0165545467,0.3631846396,0.0019052673|C,0.6905232312, 1.583087189,0.5907472409|C,1.0152073448,2.8035203667,0.0022216125|C,3. 2207353489,2.8046219864,0.0020816177|C,3.5466751133,1.5846908784,0.590 9367679|C,3.2220710912,0.3642866017,0.0023300287|H,0.7918271142,-0.563 7949405,0.5231874402|H,0.5047917789,1.5828419474,1.6659647685|H,3.7322 521907,1.5848949909,1.6661808694|H,3.2326252371,0.2840079264,-1.081501 6542|H,3.4476429381,-0.5622896918,0.523967933|H,1.0064040586,0.2832426 764,-1.0819571643|H,0.7895139072,3.7300612107,0.5238731455|H,1.0047231 136,2.8838357346,-1.081608737|H,3.2311273173,2.8845947785,-1.081777723 7|H,3.4454369482,3.7315684256,0.5234365874||Version=EM64W-G09RevC.01|S tate=1-A|HF=-234.5430929|RMSD=3.942e-009|RMSF=2.031e-005|Dipole=0.0000 067,-0.0000304,-0.024224|Quadrupole=-3.4194484,1.7253244,1.694124,-0.0 026187,-0.0003663,0.0000091|PG=C01 [X(C6H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 7 minutes 10.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:00:40 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_6-31GD_OPTFREQ.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0165545467,0.3631846396,0.0019052673 C,0,0.6905232312,1.583087189,0.5907472409 C,0,1.0152073448,2.8035203667,0.0022216125 C,0,3.2207353489,2.8046219864,0.0020816177 C,0,3.5466751133,1.5846908784,0.5909367679 C,0,3.2220710912,0.3642866017,0.0023300287 H,0,0.7918271142,-0.5637949405,0.5231874402 H,0,0.5047917789,1.5828419474,1.6659647685 H,0,3.7322521907,1.5848949909,1.6661808694 H,0,3.2326252371,0.2840079264,-1.0815016542 H,0,3.4476429381,-0.5622896918,0.523967933 H,0,1.0064040586,0.2832426764,-1.0819571643 H,0,0.7895139072,3.7300612107,0.5238731455 H,0,1.0047231136,2.8838357346,-1.081608737 H,0,3.2311273173,2.8845947785,-1.0817777237 H,0,3.4454369482,3.7315684256,0.5234365874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2055 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.468 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6532 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8562 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2055 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4682 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6531 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6532 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4681 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6531 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4681 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5024 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.711 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0707 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.8918 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9264 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.6419 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3227 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4306 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6189 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.4215 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.3191 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2689 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.4977 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1358 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.4968 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1358 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.7967 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.5032 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7059 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.9279 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.056 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.9048 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4299 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.6652 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.3311 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.4223 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.3054 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.6185 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.5017 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.8903 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 115.0699 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9251 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.7093 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6179 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.3242 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3257 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.4277 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.644 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4304 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.4983 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.4968 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.7961 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2689 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1362 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1355 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.5031 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.9054 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.929 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.7079 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.0566 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.3019 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3276 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.6196 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4301 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.4175 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.6623 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1838 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0083 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.2106 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6553 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4798 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.261 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.2848 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.8907 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.1095 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.6266 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.4511 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.7677 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.0923 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.2678 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.5134 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) -0.017 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.1674 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.6486 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.1081 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.264 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.6044 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) 0.0085 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.4728 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.284 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.9118 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.4285 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.2269 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.2543 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.4976 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.1303 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.7899 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.4739 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) -0.0131 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.7692 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) -0.0134 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.5005 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.7435 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.7697 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.7433 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) -0.0128 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -0.0174 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) 0.0085 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1845 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.2099 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.4507 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.6267 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.7677 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -24.8894 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.2866 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.1078 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.273 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.097 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.5085 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4814 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6574 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.263 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) 0.0083 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.4291 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.2797 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.4702 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.9127 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.1685 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.6059 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 34.103 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.647 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.264 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2261 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.7887 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.5025 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2524 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1306 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016555 0.363185 0.001905 2 6 0 0.690523 1.583087 0.590747 3 6 0 1.015207 2.803520 0.002222 4 6 0 3.220735 2.804622 0.002082 5 6 0 3.546675 1.584691 0.590937 6 6 0 3.222071 0.364287 0.002330 7 1 0 0.791827 -0.563795 0.523187 8 1 0 0.504792 1.582842 1.665965 9 1 0 3.732252 1.584895 1.666181 10 1 0 3.232625 0.284008 -1.081502 11 1 0 3.447643 -0.562290 0.523968 12 1 0 1.006404 0.283243 -1.081957 13 1 0 0.789514 3.730061 0.523873 14 1 0 1.004723 2.883836 -1.081609 15 1 0 3.231127 2.884595 -1.081778 16 1 0 3.445437 3.731568 0.523437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.440336 1.393284 0.000000 4 C 3.289229 2.870653 2.205528 0.000000 5 C 2.870635 2.856152 2.870620 1.393276 0.000000 6 C 2.205517 2.870617 3.289393 2.440336 1.393274 7 H 1.086981 2.150332 3.414691 4.185377 3.494248 8 H 2.125690 1.091141 2.125705 3.411393 3.226258 9 H 3.411364 3.226248 3.411179 2.125702 1.091141 10 H 2.467997 3.308520 3.526945 2.743682 2.141834 11 H 2.653157 3.494111 4.185408 3.414666 2.150306 12 H 1.086854 2.141802 2.743596 3.526437 3.308371 13 H 3.414653 2.150295 1.086985 2.653213 3.494145 14 H 2.743688 2.141832 1.086853 2.468070 3.308581 15 H 3.526501 3.308464 2.468183 1.086855 2.141797 16 H 4.185388 3.494288 2.653103 1.086983 2.150323 6 7 8 9 10 6 C 0.000000 7 H 2.653057 0.000000 8 H 3.411182 2.448751 0.000000 9 H 2.125693 3.816989 3.227461 0.000000 10 H 1.086852 3.041594 4.083701 3.080859 0.000000 11 H 1.086983 2.655816 3.816559 2.448684 1.827563 12 H 2.468082 1.827568 3.080852 4.083725 2.226221 13 H 4.185425 4.293857 2.448671 3.816584 4.518994 14 H 3.526993 3.808786 3.080856 4.083749 3.423836 15 H 2.743597 4.518572 4.083816 3.080848 2.600587 16 H 3.414679 5.048940 3.817039 2.448741 3.808778 11 12 13 14 15 11 H 0.000000 12 H 3.041968 0.000000 13 H 5.048755 3.808712 0.000000 14 H 4.519017 2.600594 1.827562 0.000000 15 H 3.808715 3.422927 3.042105 2.226404 0.000000 16 H 4.293859 4.518531 2.655924 3.041694 1.827568 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 1.102548 -1.220286 0.177249 2 6 0 1.428106 -0.000258 -0.411593 3 6 0 1.102949 1.220050 0.176933 4 6 0 -1.102579 1.220297 0.177073 5 6 0 -1.428046 0.000239 -0.411782 6 6 0 -1.102969 -1.220039 0.176824 7 1 0 1.327634 -2.147179 -0.344033 8 1 0 1.613838 -0.000431 -1.486810 9 1 0 -1.613623 0.000372 -1.487027 10 1 0 -1.113492 -1.300322 1.260656 11 1 0 -1.328182 -2.146703 -0.344814 12 1 0 1.112729 -1.300224 1.261112 13 1 0 1.328284 2.146678 -0.344719 14 1 0 1.113402 1.300369 1.260763 15 1 0 -1.113002 1.300265 1.260932 16 1 0 -1.327640 2.147156 -0.344282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421076 3.5695539 2.2813010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1722148079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\BOAT_6-31GD_OPTFREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092878 A.U. after 1 cycles Convg = 0.3708D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.77D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17262 Alpha occ. eigenvalues -- -10.17259 -0.79553 -0.75754 -0.68444 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52542 -0.47617 -0.44910 -0.43520 Alpha occ. eigenvalues -- -0.39881 -0.37908 -0.36758 -0.35431 -0.34041 Alpha occ. eigenvalues -- -0.33394 -0.22881 -0.21265 Alpha virt. eigenvalues -- 0.00165 0.00861 0.09659 0.11581 0.12929 Alpha virt. eigenvalues -- 0.13502 0.14037 0.17726 0.18739 0.19106 Alpha virt. eigenvalues -- 0.19580 0.23230 0.23467 0.26868 0.32834 Alpha virt. eigenvalues -- 0.36269 0.40852 0.48515 0.49958 0.54637 Alpha virt. eigenvalues -- 0.55124 0.55856 0.58258 0.60938 0.62017 Alpha virt. eigenvalues -- 0.64529 0.64800 0.67160 0.70501 0.72820 Alpha virt. eigenvalues -- 0.78188 0.79577 0.83959 0.85406 0.87102 Alpha virt. eigenvalues -- 0.87693 0.88166 0.89962 0.91136 0.92626 Alpha virt. eigenvalues -- 0.94159 0.95470 0.98038 1.01357 1.09350 Alpha virt. eigenvalues -- 1.13676 1.21504 1.21901 1.27766 1.42531 Alpha virt. eigenvalues -- 1.53005 1.53153 1.53285 1.60750 1.64557 Alpha virt. eigenvalues -- 1.73581 1.78166 1.81271 1.86664 1.89393 Alpha virt. eigenvalues -- 1.96342 2.01968 2.05495 2.05764 2.06470 Alpha virt. eigenvalues -- 2.07117 2.13747 2.17950 2.25915 2.25964 Alpha virt. eigenvalues -- 2.30152 2.31336 2.35460 2.50897 2.51884 Alpha virt. eigenvalues -- 2.56672 2.58153 2.76015 2.81143 2.85067 Alpha virt. eigenvalues -- 2.89312 4.11775 4.27100 4.29073 4.38729 Alpha virt. eigenvalues -- 4.42742 4.53575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.566551 -0.042829 -0.021217 -0.023397 0.107779 2 C 0.566551 4.724188 0.566526 -0.023397 -0.041695 -0.023390 3 C -0.042829 0.566526 5.092681 0.107793 -0.023390 -0.021218 4 C -0.021217 -0.023397 0.107793 5.092659 0.566538 -0.042829 5 C -0.023397 -0.041695 -0.023390 0.566538 4.724187 0.566539 6 C 0.107779 -0.023390 -0.021218 -0.042829 0.566539 5.092687 7 H 0.364839 -0.025877 0.005214 0.000207 0.000375 -0.007213 8 H -0.054245 0.377128 -0.054244 0.000339 -0.001133 0.000339 9 H 0.000339 -0.001133 0.000339 -0.054245 0.377128 -0.054244 10 H -0.013132 -0.001341 0.001183 -0.008931 -0.035407 0.370466 11 H -0.007209 0.000375 0.000207 0.005214 -0.025878 0.364838 12 H 0.370466 -0.035412 -0.008930 0.001184 -0.001342 -0.013132 13 H 0.005214 -0.025879 0.364838 -0.007209 0.000375 0.000207 14 H -0.008931 -0.035407 0.370465 -0.013129 -0.001341 0.001183 15 H 0.001184 -0.001342 -0.013129 0.370465 -0.035413 -0.008931 16 H 0.000207 0.000375 -0.007213 0.364839 -0.025878 0.005214 7 8 9 10 11 12 1 C 0.364839 -0.054245 0.000339 -0.013132 -0.007209 0.370466 2 C -0.025877 0.377128 -0.001133 -0.001341 0.000375 -0.035412 3 C 0.005214 -0.054244 0.000339 0.001183 0.000207 -0.008930 4 C 0.000207 0.000339 -0.054245 -0.008931 0.005214 0.001184 5 C 0.000375 -0.001133 0.377128 -0.035407 -0.025878 -0.001342 6 C -0.007213 0.000339 -0.054244 0.370466 0.364838 -0.013132 7 H 0.567533 -0.007043 0.000054 0.000864 -0.001478 -0.041520 8 H -0.007043 0.617683 -0.000316 -0.000052 0.000055 0.005753 9 H 0.000054 -0.000316 0.617682 0.005752 -0.007044 -0.000052 10 H 0.000864 -0.000052 0.005752 0.575622 -0.041521 -0.003870 11 H -0.001478 0.000055 -0.007044 -0.041521 0.567539 0.000864 12 H -0.041520 0.005753 -0.000052 -0.003870 0.000864 0.575633 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000052 -0.000174 -0.000008 0.004999 15 H -0.000008 -0.000052 0.005753 0.004999 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007043 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005214 -0.008931 0.001184 0.000207 2 C -0.025879 -0.035407 -0.001342 0.000375 3 C 0.364838 0.370465 -0.013129 -0.007213 4 C -0.007209 -0.013129 0.370465 0.364839 5 C 0.000375 -0.001341 -0.035413 -0.025878 6 C 0.000207 0.001183 -0.008931 0.005214 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005752 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005753 -0.007043 10 H -0.000008 -0.000174 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000174 -0.000008 13 H 0.567542 -0.041520 0.000864 -0.001478 14 H -0.041520 0.575619 -0.003868 0.000863 15 H 0.000864 -0.003868 0.575631 -0.041520 16 H -0.001478 0.000863 -0.041520 0.567535 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020271 3 C -0.338294 4 C -0.338282 5 C -0.020269 6 C -0.338296 7 H 0.144316 8 H 0.117026 9 H 0.117027 10 H 0.145602 11 H 0.144311 12 H 0.145594 13 H 0.144308 14 H 0.145602 15 H 0.145593 16 H 0.144315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048372 2 C 0.096756 3 C -0.048384 4 C -0.048374 5 C 0.096758 6 C -0.048383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081691 2 C -0.122548 3 C 0.081678 4 C 0.081706 5 C -0.122546 6 C 0.081660 7 H -0.008560 8 H 0.004160 9 H 0.004160 10 H -0.013911 11 H -0.008574 12 H -0.013922 13 H -0.008583 14 H -0.013916 15 H -0.013928 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059209 2 C -0.118388 3 C 0.059179 4 C 0.059210 5 C -0.118386 6 C 0.059176 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.3519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4892 YY= -35.5693 ZZ= -35.6113 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5993 YY= 2.3206 ZZ= 2.2787 XY= 0.0008 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0008 ZZZ= 1.2153 XYY= 0.0001 XXY= 0.0007 XXZ= -2.5156 XZZ= -0.0004 YZZ= 0.0001 YYZ= -1.5486 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.8724 YYYY= -319.1453 ZZZZ= -94.8328 XXXY= 0.0061 XXXZ= -0.0130 YYYX= -0.0008 YYYZ= 0.0015 ZZZX= -0.0091 ZZZY= 0.0016 XXYY= -119.4395 XXZZ= -78.9776 YYZZ= -70.2640 XXYZ= 0.0009 YYXZ= -0.0032 ZZXY= 0.0019 N-N= 2.251722148079D+02 E-N=-9.924922926160D+02 KE= 2.321698938736D+02 Exact polarizability: 72.760 0.003 80.944 0.001 -0.001 55.251 Approx polarizability: 124.805 0.006 140.083 0.003 -0.002 81.681 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8739 -8.8751 0.0003 0.0006 0.0008 14.7939 Low frequencies --- 17.0820 135.6079 261.9550 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.8739 135.5500 261.9550 Red. masses -- 9.1663 2.2431 6.7786 Frc consts -- 1.5220 0.0243 0.2741 IR Inten -- 0.3309 0.0000 0.2896 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.04 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.5367 384.9673 401.5021 Red. masses -- 4.4926 2.0936 1.7247 Frc consts -- 0.3052 0.1828 0.1638 IR Inten -- 0.0000 6.3433 1.9607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.02 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.02 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.06 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.27 12 1 -0.21 0.16 -0.05 0.25 0.06 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.06 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.06 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.27 7 8 9 A A A Frequencies -- 404.0226 437.1457 747.7410 Red. masses -- 2.0917 1.8401 1.4070 Frc consts -- 0.2012 0.2072 0.4635 IR Inten -- 0.1473 0.0653 0.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.12 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.12 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.20 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.20 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.6404 783.3667 831.8845 Red. masses -- 1.4520 1.1067 1.0966 Frc consts -- 0.5067 0.4001 0.4471 IR Inten -- 39.9769 1.6823 23.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 865.2186 960.8336 982.1484 Red. masses -- 1.1895 1.0632 1.2363 Frc consts -- 0.5246 0.5783 0.7026 IR Inten -- 0.0000 0.0000 2.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.28 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.5310 1013.3108 1020.5142 Red. masses -- 1.0829 1.3887 1.2413 Frc consts -- 0.6247 0.8402 0.7617 IR Inten -- 0.0923 0.2358 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4526 1040.7969 1080.0702 Red. masses -- 1.4363 1.4135 1.3455 Frc consts -- 0.9108 0.9022 0.9248 IR Inten -- 0.1757 42.6488 0.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.25 -0.21 -0.14 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.42 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.14 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.12 -0.25 -0.21 -0.14 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.14 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.4562 1284.9100 1286.6659 Red. masses -- 1.3309 1.3793 2.1728 Frc consts -- 0.9171 1.3417 2.1193 IR Inten -- 7.2487 0.8784 0.2252 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.03 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.03 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.05 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.17 -0.20 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.05 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9274 1305.3203 1447.6894 Red. masses -- 2.0187 1.2587 1.3207 Frc consts -- 1.9913 1.2636 1.6308 IR Inten -- 0.5679 0.0000 3.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.42 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1085 1542.3995 1556.6454 Red. masses -- 1.1879 1.3406 1.2922 Frc consts -- 1.4921 1.8790 1.8448 IR Inten -- 0.0000 0.3414 5.4572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.1725 1639.2046 3134.8820 Red. masses -- 1.8791 3.4709 1.0843 Frc consts -- 2.7470 5.4948 6.2785 IR Inten -- 0.2016 0.0000 8.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.0969 3147.7602 3151.7286 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2987 6.1778 6.2124 IR Inten -- 33.3891 0.0000 10.7365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2389 3162.8612 3226.1381 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1976 6.2453 6.8470 IR Inten -- 31.5848 5.2810 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.28 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.02 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2302 3237.4564 3241.2273 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8844 6.8973 IR Inten -- 1.2040 14.5932 48.4518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.28039 505.59293 791.10173 X 1.00000 0.00006 -0.00006 Y -0.00006 1.00000 0.00001 Z 0.00006 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17131 0.10949 Rotational constants (GHZ): 4.44211 3.56955 2.28130 1 imaginary frequencies ignored. Zero-point vibrational energy 369558.2 (Joules/Mol) 88.32653 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.89 488.52 553.88 577.67 (Kelvin) 581.30 628.95 1075.83 1107.34 1127.09 1196.89 1244.86 1382.42 1413.09 1423.71 1457.93 1468.29 1492.66 1497.47 1553.98 1555.97 1848.70 1851.22 1861.67 1878.06 2082.90 2100.77 2219.17 2239.66 2266.32 2358.45 4510.39 4515.02 4528.92 4534.63 4542.56 4550.65 4641.69 4643.26 4657.97 4663.40 Zero-point correction= 0.140757 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148035 Thermal correction to Gibbs Free Energy= 0.111349 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396002 Sum of electronic and thermal Enthalpies= -234.395058 Sum of electronic and thermal Free Energies= -234.431744 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.301 24.514 77.211 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.588 Vibrational 90.523 18.552 11.494 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.742 1.649 Vibration 3 0.719 1.596 1.214 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.606895D-51 -51.216887 -117.931240 Total V=0 0.336382D+14 13.526833 31.146685 Vib (Bot) 0.143893D-63 -63.841960 -147.001545 Vib (Bot) 1 0.150185D+01 0.176627 0.406699 Vib (Bot) 2 0.740755D+00 -0.130326 -0.300086 Vib (Bot) 3 0.547038D+00 -0.261983 -0.603238 Vib (Bot) 4 0.468027D+00 -0.329729 -0.759229 Vib (Bot) 5 0.443435D+00 -0.353170 -0.813203 Vib (Bot) 6 0.439852D+00 -0.356694 -0.821317 Vib (Bot) 7 0.396351D+00 -0.401920 -0.925455 Vib (V=0) 0.797554D+01 0.901760 2.076379 Vib (V=0) 1 0.208290D+01 0.318667 0.733759 Vib (V=0) 2 0.139371D+01 0.144172 0.331969 Vib (V=0) 3 0.124111D+01 0.093812 0.216010 Vib (V=0) 4 0.118487D+01 0.073671 0.169635 Vib (V=0) 5 0.116831D+01 0.067557 0.155556 Vib (V=0) 6 0.116594D+01 0.066674 0.153523 Vib (V=0) 7 0.113804D+01 0.056157 0.129307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144303D+06 5.159276 11.879672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045270 0.000034212 0.000005986 2 6 0.000000848 0.000001828 0.000029408 3 6 -0.000045854 -0.000038115 0.000007218 4 6 0.000045461 -0.000036800 0.000008622 5 6 -0.000000014 -0.000000470 0.000029442 6 6 0.000045457 0.000035946 0.000005327 7 1 -0.000000909 -0.000009548 -0.000014525 8 1 -0.000022702 -0.000000027 -0.000009197 9 1 0.000022645 0.000000613 -0.000009177 10 1 -0.000008320 -0.000015114 -0.000001089 11 1 -0.000000567 -0.000010639 -0.000016376 12 1 0.000009169 -0.000017335 -0.000000639 13 1 0.000003527 0.000011245 -0.000017526 14 1 0.000012753 0.000015918 -0.000001382 15 1 -0.000014585 0.000018178 -0.000000593 16 1 -0.000001639 0.000010106 -0.000015500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045854 RMS 0.000020310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028923 RMS 0.000006583 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01497 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01125 0.01223 0.01354 0.01396 Eigenvalues --- 0.01432 0.01547 0.01560 0.01604 0.02100 Eigenvalues --- 0.02297 0.03137 0.04306 0.05523 0.05792 Eigenvalues --- 0.07580 0.07586 0.08224 0.08688 0.08801 Eigenvalues --- 0.09503 0.09556 0.09595 0.26581 0.27173 Eigenvalues --- 0.27244 0.27296 0.27812 0.28275 0.30229 Eigenvalues --- 0.30999 0.34388 0.34848 0.35591 0.36695 Eigenvalues --- 0.38194 0.50510 Eigenvectors required to have negative eigenvalues: R10 R2 R16 R5 R14 1 -0.33998 0.33996 -0.23873 0.23871 -0.23869 R22 R13 R25 R17 R4 1 0.23867 -0.13693 0.13690 -0.13687 0.13684 Angle between quadratic step and forces= 54.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042760 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 -0.00008 -0.00008 2.63281 R2 4.16782 0.00002 0.00000 0.00240 0.00240 4.17022 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 4.66384 0.00000 0.00000 0.00097 0.00097 4.66480 R5 5.01374 0.00001 0.00000 0.00208 0.00208 5.01582 R6 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R7 2.63292 -0.00001 0.00000 -0.00011 -0.00011 2.63281 R8 5.39735 0.00003 0.00000 0.00161 0.00161 5.39895 R9 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R10 4.16784 0.00001 0.00000 0.00238 0.00238 4.17022 R11 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R12 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05384 R13 4.66419 0.00000 0.00000 0.00061 0.00061 4.66480 R14 5.01364 0.00001 0.00000 0.00217 0.00217 5.01581 R15 2.63291 -0.00001 0.00000 -0.00010 -0.00010 2.63281 R16 5.01385 0.00000 0.00000 0.00197 0.00197 5.01582 R17 4.66398 0.00000 0.00000 0.00083 0.00083 4.66481 R18 2.05386 0.00000 0.00000 -0.00002 -0.00002 2.05384 R19 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R20 2.63291 0.00000 0.00000 -0.00009 -0.00009 2.63281 R21 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R22 5.01355 0.00001 0.00000 0.00225 0.00226 5.01581 R23 2.05385 0.00000 0.00000 -0.00002 -0.00002 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66400 0.00000 0.00000 0.00080 0.00080 4.66480 A1 1.80646 0.00000 0.00000 -0.00014 -0.00014 1.80632 A2 2.08935 0.00001 0.00000 0.00024 0.00024 2.08959 A3 2.00836 0.00001 0.00000 -0.00029 -0.00029 2.00808 A4 2.02269 0.00001 0.00000 -0.00003 -0.00003 2.02266 A5 2.07566 0.00001 0.00000 0.00023 0.00023 2.07589 A6 1.94852 -0.00001 0.00000 0.00003 0.00003 1.94855 A7 1.36699 0.00000 0.00000 0.00021 0.00021 1.36720 A8 1.99719 -0.00001 0.00000 -0.00006 -0.00007 1.99713 A9 0.72639 0.00000 0.00000 -0.00028 -0.00028 0.72611 A10 1.12437 -0.00001 0.00000 -0.00063 -0.00063 1.12374 A11 1.75090 -0.00001 0.00000 -0.00094 -0.00094 1.74996 A12 2.13400 -0.00001 0.00000 0.00002 0.00002 2.13401 A13 1.33514 0.00000 0.00000 0.00014 0.00014 1.33527 A14 2.04441 0.00001 0.00000 0.00019 0.00019 2.04459 A15 1.33512 0.00000 0.00000 0.00015 0.00015 1.33528 A16 2.04441 0.00001 0.00000 0.00019 0.00019 2.04459 A17 1.74178 0.00001 0.00000 0.00078 0.00078 1.74256 A18 1.80647 0.00000 0.00000 -0.00016 -0.00016 1.80632 A19 2.08926 0.00001 0.00000 0.00033 0.00033 2.08959 A20 2.07568 0.00001 0.00000 0.00021 0.00021 2.07589 A21 2.00811 0.00001 0.00000 -0.00004 -0.00004 2.00806 A22 2.02292 0.00001 0.00000 -0.00025 -0.00025 2.02267 A23 1.99718 -0.00002 0.00000 -0.00005 -0.00005 1.99712 A24 1.94892 -0.00001 0.00000 -0.00036 -0.00036 1.94857 A25 1.36714 0.00000 0.00000 0.00007 0.00007 1.36721 A26 1.12438 -0.00001 0.00000 -0.00064 -0.00064 1.12374 A27 1.75066 -0.00001 0.00000 -0.00071 -0.00071 1.74995 A28 0.72638 0.00000 0.00000 -0.00027 -0.00027 0.72611 A29 1.80644 0.00000 0.00000 -0.00013 -0.00013 1.80632 A30 2.02267 0.00001 0.00000 0.00000 0.00000 2.02267 A31 2.00835 0.00001 0.00000 -0.00027 -0.00027 2.00808 A32 2.07563 0.00001 0.00000 0.00025 0.00025 2.07589 A33 2.08932 0.00001 0.00000 0.00027 0.00027 2.08959 A34 0.72637 0.00000 0.00000 -0.00026 -0.00026 0.72611 A35 1.75099 -0.00001 0.00000 -0.00103 -0.00103 1.74996 A36 1.36704 0.00000 0.00000 0.00016 0.00016 1.36720 A37 1.12447 -0.00001 0.00000 -0.00073 -0.00073 1.12374 A38 1.94856 -0.00001 0.00000 -0.00001 -0.00001 1.94855 A39 1.99719 -0.00002 0.00000 -0.00006 -0.00006 1.99713 A40 1.33515 0.00000 0.00000 0.00013 0.00013 1.33527 A41 1.33512 0.00000 0.00000 0.00015 0.00015 1.33528 A42 1.74177 0.00001 0.00000 0.00079 0.00079 1.74256 A43 2.13400 -0.00001 0.00000 0.00002 0.00002 2.13401 A44 2.04441 0.00001 0.00000 0.00018 0.00018 2.04459 A45 2.04440 0.00001 0.00000 0.00019 0.00019 2.04459 A46 1.80647 0.00000 0.00000 -0.00015 -0.00015 1.80632 A47 2.02293 0.00001 0.00000 -0.00026 -0.00026 2.02267 A48 2.07570 0.00001 0.00000 0.00019 0.00019 2.07589 A49 2.08930 0.00001 0.00000 0.00029 0.00029 2.08959 A50 2.00812 0.00001 0.00000 -0.00005 -0.00005 2.00807 A51 1.75060 -0.00001 0.00000 -0.00065 -0.00065 1.74995 A52 1.36707 0.00000 0.00000 0.00013 0.00013 1.36721 A53 0.72640 0.00000 0.00000 -0.00029 -0.00029 0.72611 A54 1.99718 -0.00001 0.00000 -0.00006 -0.00006 1.99712 A55 1.12430 -0.00001 0.00000 -0.00056 -0.00056 1.12374 A56 1.94888 -0.00001 0.00000 -0.00031 -0.00031 1.94857 D1 1.12022 0.00000 0.00000 0.00017 0.00017 1.12039 D2 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00001 D3 -1.64428 0.00000 0.00000 -0.00106 -0.00106 -1.64534 D4 3.08322 0.00000 0.00000 0.00023 0.00023 3.08345 D5 1.96314 0.00000 0.00000 -0.00007 -0.00007 1.96307 D6 0.31871 0.00000 0.00000 -0.00099 -0.00099 0.31772 D7 0.68565 0.00000 0.00000 0.00025 0.00025 0.68590 D8 -0.43442 0.00000 0.00000 -0.00006 -0.00006 -0.43448 D9 -2.07885 0.00000 0.00000 -0.00098 -0.00098 -2.07983 D10 1.49447 0.00000 0.00000 -0.00014 -0.00014 1.49433 D11 0.37439 0.00000 0.00000 -0.00044 -0.00044 0.37395 D12 -1.27004 -0.00001 0.00000 -0.00136 -0.00136 -1.27140 D13 -0.59502 0.00000 0.00000 0.00104 0.00104 -0.59398 D14 -1.71510 0.00000 0.00000 0.00074 0.00074 -1.71436 D15 2.92366 0.00000 0.00000 -0.00018 -0.00018 2.92348 D16 -0.00030 0.00000 0.00000 0.00028 0.00028 -0.00001 D17 -1.11993 0.00000 0.00000 -0.00044 -0.00044 -1.12037 D18 -3.08310 0.00000 0.00000 -0.00034 -0.00034 -3.08344 D19 0.59530 0.00000 0.00000 -0.00130 -0.00130 0.59400 D20 -0.68529 0.00000 0.00000 -0.00059 -0.00059 -0.68588 D21 -1.49408 0.00000 0.00000 -0.00023 -0.00023 -1.49431 D22 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D23 -1.96302 0.00000 0.00000 -0.00004 -0.00004 -1.96306 D24 1.71538 0.00000 0.00000 -0.00100 -0.00100 1.71437 D25 0.43479 0.00000 0.00000 -0.00029 -0.00029 0.43450 D26 -0.37400 0.00000 0.00000 0.00007 0.00007 -0.37393 D27 1.64457 0.00000 0.00000 0.00079 0.00079 1.64536 D28 -0.31860 0.00000 0.00000 0.00088 0.00088 -0.31771 D29 -2.92338 0.00000 0.00000 -0.00008 -0.00008 -2.92346 D30 2.07922 0.00000 0.00000 0.00063 0.00063 2.07985 D31 1.27042 0.00001 0.00000 0.00099 0.00099 1.27142 D32 2.24229 -0.00001 0.00000 0.00010 0.00010 2.24239 D33 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D34 -2.02055 -0.00001 0.00000 0.00015 0.00015 -2.02040 D35 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D36 -2.24276 0.00001 0.00000 0.00034 0.00034 -2.24241 D37 2.02010 0.00001 0.00000 0.00028 0.00028 2.02038 D38 -2.02056 -0.00001 0.00000 0.00016 0.00016 -2.02040 D39 2.02010 0.00001 0.00000 0.00028 0.00028 2.02038 D40 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D41 -0.00030 0.00000 0.00000 0.00029 0.00029 -0.00001 D42 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D43 1.12023 0.00000 0.00000 0.00015 0.00015 1.12039 D44 -1.64427 0.00000 0.00000 -0.00107 -0.00107 -1.64534 D45 0.37439 0.00000 0.00000 -0.00043 -0.00043 0.37395 D46 1.49447 0.00000 0.00000 -0.00014 -0.00014 1.49433 D47 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0.00000 -0.00037 -0.00037 -3.08344 D66 -0.68529 0.00000 0.00000 -0.00059 -0.00059 -0.68588 D67 1.64456 0.00000 0.00000 0.00080 0.00080 1.64536 D68 1.27040 0.00001 0.00000 0.00102 0.00102 1.27142 D69 -2.92347 0.00000 0.00000 0.00001 0.00001 -2.92346 D70 -0.31857 0.00000 0.00000 0.00085 0.00085 -0.31771 D71 2.07922 0.00000 0.00000 0.00063 0.00063 2.07985 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:05:23 2012.