Entering Link 1 = C:\G09W\l1.exe PID= 3404. 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 05-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF10.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Conformer10_321G ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 4.98374 1.667 0.94903 H 5.9303 1.51849 1.42532 H 4.93171 1.78251 -0.11345 C 3.85076 1.70878 1.69145 H 3.90279 1.59326 2.75392 C 2.48841 1.92251 1.00594 H 2.27744 2.97005 0.95056 H 2.51778 1.5119 0.0183 C 1.38743 1.21955 1.8216 H 1.5984 0.17202 1.87697 H 0.44086 1.36806 1.3453 C 1.34517 1.81053 3.24306 H 0.42281 1.83557 3.78484 C 2.47618 2.29887 3.80777 H 3.39854 2.27383 3.26599 H 2.44682 2.70948 4.79541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.983736 1.666997 0.949027 2 1 0 5.930304 1.518493 1.425321 3 1 0 4.931711 1.782513 -0.113446 4 6 0 3.850761 1.708778 1.691448 5 1 0 3.902787 1.593263 2.753921 6 6 0 2.488411 1.922512 1.005940 7 1 0 2.277443 2.970045 0.950565 8 1 0 2.517777 1.511900 0.018299 9 6 0 1.387432 1.219555 1.821598 10 1 0 1.598401 0.172022 1.876973 11 1 0 0.440864 1.368058 1.345304 12 6 0 1.345167 1.810528 3.243063 13 1 0 0.422806 1.835567 3.784841 14 6 0 2.476182 2.298873 3.807768 15 1 0 3.398543 2.273832 3.265991 16 1 0 2.446815 2.709485 4.795409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096367 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 3.815302 4.558767 4.203143 2.732978 2.845902 11 H 4.569911 5.492083 4.739981 3.444314 3.744306 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 5.373299 6.000034 5.960678 4.018613 3.637551 14 C 3.854802 4.268021 4.655338 2.591620 1.908843 15 H 2.872178 3.220002 3.743340 1.732909 0.989774 16 H 4.724130 4.991057 5.579502 3.550642 2.744718 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.790944 14 C 2.827019 2.941697 3.870547 2.509019 3.003658 15 H 2.461624 2.665103 3.450187 2.691159 3.096367 16 H 3.870547 3.857384 4.925447 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463667 0.346933 -0.113664 2 1 0 -2.967403 1.217828 -0.477933 3 1 0 -3.029302 -0.487885 0.244158 4 6 0 -1.109262 0.301239 -0.105499 5 1 0 -0.543626 1.136057 -0.463320 6 6 0 -0.384257 -0.952199 0.418774 7 1 0 -0.208687 -0.849469 1.469261 8 1 0 -0.990925 -1.815541 0.241305 9 6 0 0.961203 -1.110923 -0.313443 10 1 0 0.785632 -1.213653 -1.363930 11 1 0 1.464940 -1.981818 0.050825 12 6 0 1.834350 0.131644 -0.058020 13 1 0 2.900600 0.042967 -0.045907 14 6 0 1.252269 1.337416 0.151412 15 1 0 0.186018 1.426093 0.139298 16 1 0 1.858936 2.200758 0.328883 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4800100 2.4954244 1.9197957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1103422756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.596985263 A.U. after 12 cycles Convg = 0.8128D-08 -V/T = 2.0007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17800 -11.16927 -11.16764 -11.16643 -11.15980 Alpha occ. eigenvalues -- -11.14409 -1.11135 -1.03023 -0.97986 -0.88056 Alpha occ. eigenvalues -- -0.81051 -0.73771 -0.66251 -0.63956 -0.60048 Alpha occ. eigenvalues -- -0.59240 -0.56057 -0.52895 -0.50213 -0.47005 Alpha occ. eigenvalues -- -0.43224 -0.35578 -0.34555 Alpha virt. eigenvalues -- 0.15927 0.18881 0.27686 0.30420 0.31680 Alpha virt. eigenvalues -- 0.33313 0.34160 0.36044 0.38215 0.38659 Alpha virt. eigenvalues -- 0.39375 0.43099 0.44574 0.49611 0.51674 Alpha virt. eigenvalues -- 0.58356 0.61016 0.87255 0.92751 0.93877 Alpha virt. eigenvalues -- 0.97061 0.99665 1.00972 1.03351 1.05829 Alpha virt. eigenvalues -- 1.07155 1.08843 1.10035 1.10864 1.15046 Alpha virt. eigenvalues -- 1.19192 1.25441 1.27467 1.32928 1.34064 Alpha virt. eigenvalues -- 1.35625 1.38766 1.39781 1.44388 1.46220 Alpha virt. eigenvalues -- 1.46461 1.52080 1.63290 1.68347 1.70206 Alpha virt. eigenvalues -- 1.78140 1.82920 2.02489 2.07633 2.31833 Alpha virt. eigenvalues -- 2.55475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190930 0.396767 0.400571 0.541155 -0.038108 -0.075955 2 H 0.396767 0.464249 -0.018817 -0.053146 -0.001123 0.002505 3 H 0.400571 -0.018817 0.466918 -0.056898 0.002074 -0.000578 4 C 0.541155 -0.053146 -0.056898 5.489426 0.439680 0.258377 5 H -0.038108 -0.001123 0.002074 0.439680 0.492773 -0.031825 6 C -0.075955 0.002505 -0.000578 0.258377 -0.031825 5.433282 7 H -0.001412 -0.000060 0.000277 -0.048713 0.001154 0.382189 8 H -0.001381 0.000074 0.001494 -0.045337 0.000976 0.394672 9 C 0.002474 -0.000079 -0.000009 -0.091951 -0.002870 0.256262 10 H 0.000170 -0.000002 0.000007 -0.000859 -0.000372 -0.043786 11 H -0.000043 0.000000 -0.000001 0.004062 0.000095 -0.038638 12 C -0.000100 0.000003 0.000007 0.012240 0.006356 -0.091863 13 H 0.000001 0.000000 0.000000 -0.000228 -0.000156 0.002125 14 C 0.001996 0.000011 -0.000080 -0.114478 -0.064206 0.003309 15 H 0.005435 0.000089 -0.000150 -0.081253 -0.054926 -0.006937 16 H -0.000020 -0.000001 0.000000 0.001599 0.002567 -0.000029 7 8 9 10 11 12 1 C -0.001412 -0.001381 0.002474 0.000170 -0.000043 -0.000100 2 H -0.000060 0.000074 -0.000079 -0.000002 0.000000 0.000003 3 H 0.000277 0.001494 -0.000009 0.000007 -0.000001 0.000007 4 C -0.048713 -0.045337 -0.091951 -0.000859 0.004062 0.012240 5 H 0.001154 0.000976 -0.002870 -0.000372 0.000095 0.006356 6 C 0.382189 0.394672 0.256262 -0.043786 -0.038638 -0.091863 7 H 0.487471 -0.020192 -0.046410 0.003360 -0.001607 0.000061 8 H -0.020192 0.479740 -0.039951 -0.000292 -0.002490 0.004153 9 C -0.046410 -0.039951 5.458493 0.381229 0.389740 0.269208 10 H 0.003360 -0.000292 0.381229 0.490824 -0.023124 -0.045844 11 H -0.001607 -0.002490 0.389740 -0.023124 0.495091 -0.044273 12 C 0.000061 0.004153 0.269208 -0.045844 -0.044273 5.303535 13 H -0.000012 -0.000031 -0.030710 0.000627 -0.001688 0.403912 14 C 0.002394 -0.000277 -0.083671 -0.000435 0.002676 0.518350 15 H 0.000313 0.000261 0.000517 0.000746 -0.000221 -0.065576 16 H -0.000024 0.000002 0.002602 -0.000053 -0.000046 -0.045446 13 14 15 16 1 C 0.000001 0.001996 0.005435 -0.000020 2 H 0.000000 0.000011 0.000089 -0.000001 3 H 0.000000 -0.000080 -0.000150 0.000000 4 C -0.000228 -0.114478 -0.081253 0.001599 5 H -0.000156 -0.064206 -0.054926 0.002567 6 C 0.002125 0.003309 -0.006937 -0.000029 7 H -0.000012 0.002394 0.000313 -0.000024 8 H -0.000031 -0.000277 0.000261 0.000002 9 C -0.030710 -0.083671 0.000517 0.002602 10 H 0.000627 -0.000435 0.000746 -0.000053 11 H -0.001688 0.002676 -0.000221 -0.000046 12 C 0.403912 0.518350 -0.065576 -0.045446 13 H 0.439557 -0.039876 0.002144 -0.002066 14 C -0.039876 5.373772 0.441456 0.395061 15 H 0.002144 0.441456 0.558476 -0.021587 16 H -0.002066 0.395061 -0.021587 0.460889 Mulliken atomic charges: 1 1 C -0.422480 2 H 0.209530 3 H 0.205185 4 C -0.253675 5 H 0.247912 6 C -0.443110 7 H 0.241213 8 H 0.228581 9 C -0.464874 10 H 0.237806 11 H 0.220467 12 C -0.224722 13 H 0.226402 14 C -0.436001 15 H 0.221213 16 H 0.206553 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007765 4 C -0.005764 6 C 0.026684 9 C -0.006601 12 C 0.001679 14 C -0.008235 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 674.9703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0882 Y= -0.4512 Z= -0.0115 Tot= 0.4599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7157 YY= -37.0566 ZZ= -41.9451 XY= -0.6032 XZ= -0.1511 YZ= -0.8005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1901 YY= 1.8492 ZZ= -3.0393 XY= -0.6032 XZ= -0.1511 YZ= -0.8005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8920 YYY= 0.5849 ZZZ= 0.2841 XYY= -1.0847 XXY= -1.1877 XXZ= 0.4586 XZZ= 0.2353 YZZ= -2.4734 YYZ= -0.1217 XYZ= 2.6572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -567.3519 YYYY= -243.3981 ZZZZ= -71.6523 XXXY= -1.0070 XXXZ= 1.1386 YYYX= 1.3744 YYYZ= -1.2561 ZZZX= -2.2421 ZZZY= -0.6084 XXYY= -134.5170 XXZZ= -125.7488 YYZZ= -56.6459 XXYZ= -4.4269 YYXZ= 4.3636 ZZXY= -2.1203 N-N= 2.251103422756D+02 E-N=-9.883950844101D+02 KE= 2.314317198731D+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 -0.042081433 0.001419435 0.031445360 2 1 0.004260294 -0.000585761 -0.003597660 3 1 0.005795457 0.001128344 -0.003145370 4 6 0.065438840 -0.023466665 -0.079829757 5 1 0.038373738 -0.047927301 -0.062872464 6 6 0.007948076 -0.012931474 0.025911114 7 1 -0.003654702 0.009618558 -0.000802932 8 1 0.003396427 -0.001575113 -0.009285215 9 6 0.000429354 0.020136379 0.014043486 10 1 -0.000490968 -0.011375894 -0.000933368 11 1 -0.009827102 -0.001537809 -0.004206037 12 6 0.047605162 0.010805590 0.005730963 13 1 -0.003257918 -0.003302741 -0.000286543 14 6 -0.059840885 0.005455425 0.016795080 15 1 -0.053392500 0.052324266 0.067290406 16 1 -0.000701839 0.001814762 0.003742937 ------------------------------------------------------------------- Cartesian Forces: Max 0.079829757 RMS 0.028935728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.350135234 RMS 0.085849999 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-6.20049672D-01 EMin= 2.36824081D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.27196200 RMS(Int)= 0.01555255 Iteration 2 RMS(Cart)= 0.04857925 RMS(Int)= 0.00091043 Iteration 3 RMS(Cart)= 0.00111185 RMS(Int)= 0.00079913 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00079913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00225 0.00000 0.00087 0.00087 2.02287 R2 2.02201 0.00296 0.00000 0.00114 0.00114 2.02315 R3 2.56096 -0.04037 0.00000 -0.01330 -0.01330 2.54766 R4 2.02201 -0.05539 0.00000 -0.02132 -0.02132 2.00069 R5 2.91018 0.02062 0.00000 0.00870 0.00870 2.91888 R6 2.02201 0.01018 0.00000 0.00392 0.00392 2.02593 R7 2.02201 0.00927 0.00000 0.00357 0.00357 2.02557 R8 2.91018 0.07701 0.00000 0.03250 0.03250 2.94268 R9 2.02201 0.01099 0.00000 0.00423 0.00423 2.02624 R10 2.02201 0.01035 0.00000 0.00398 0.00398 2.02599 R11 2.91018 0.11375 0.00000 0.04800 0.04800 2.95818 R12 2.02201 0.00259 0.00000 0.00100 0.00100 2.02300 R13 2.56096 -0.03701 0.00000 -0.01220 -0.01220 2.54876 R14 2.02201 -0.08132 0.00000 -0.03130 -0.03130 1.99070 R15 2.02201 0.00417 0.00000 0.00161 0.00161 2.02361 A1 2.09440 -0.00738 0.00000 -0.00361 -0.00361 2.09078 A2 2.09440 0.00296 0.00000 0.00145 0.00145 2.09584 A3 2.09440 0.00442 0.00000 0.00216 0.00216 2.09656 A4 2.09440 -0.03440 0.00000 -0.01729 -0.01730 2.07709 A5 2.09440 -0.02532 0.00000 -0.01151 -0.01153 2.08287 A6 2.09440 0.05971 0.00000 0.02880 0.02878 2.12318 A7 1.91063 0.01093 0.00000 0.01149 0.01102 1.92166 A8 1.91063 -0.12865 0.00000 -0.06430 -0.06370 1.84694 A9 1.91063 0.19624 0.00000 0.09002 0.09003 2.00066 A10 1.91063 0.02535 0.00000 0.00899 0.00847 1.91911 A11 1.91063 -0.06601 0.00000 -0.02856 -0.03008 1.88056 A12 1.91063 -0.03787 0.00000 -0.01765 -0.01643 1.89420 A13 1.91063 -0.11597 0.00000 -0.05170 -0.05386 1.85677 A14 1.91063 -0.07044 0.00000 -0.03133 -0.02913 1.88150 A15 1.91063 0.35014 0.00000 0.16064 0.16118 2.07181 A16 1.91063 0.04448 0.00000 0.01562 0.01333 1.92396 A17 1.91063 -0.03553 0.00000 -0.00965 -0.01021 1.90042 A18 1.91063 -0.17268 0.00000 -0.08357 -0.08289 1.82774 A19 2.09440 -0.16185 0.00000 -0.07371 -0.07372 2.02067 A20 2.09440 0.31732 0.00000 0.14429 0.14427 2.23867 A21 2.09440 -0.15547 0.00000 -0.07058 -0.07060 2.02380 A22 2.09440 0.06728 0.00000 0.03295 0.03291 2.12730 A23 2.09440 -0.03417 0.00000 -0.01673 -0.01677 2.07762 A24 2.09440 -0.03311 0.00000 -0.01621 -0.01625 2.07814 D1 0.00000 -0.00812 0.00000 -0.00491 -0.00483 -0.00483 D2 -3.14159 0.00901 0.00000 0.00544 0.00535 -3.13624 D3 -3.14159 -0.00735 0.00000 -0.00446 -0.00437 3.13722 D4 0.00000 0.00979 0.00000 0.00590 0.00581 0.00581 D5 -1.57080 0.03585 0.00000 0.02044 0.02096 -1.54983 D6 0.52360 -0.00520 0.00000 -0.00089 -0.00029 0.52331 D7 2.61799 -0.01018 0.00000 -0.00675 -0.00803 2.60997 D8 1.57080 0.05298 0.00000 0.03079 0.03143 1.60222 D9 -2.61799 0.01194 0.00000 0.00947 0.01017 -2.60782 D10 -0.52360 0.00696 0.00000 0.00361 0.00244 -0.52116 D11 -1.04720 0.05011 0.00000 0.03179 0.03233 -1.01487 D12 3.14159 0.10978 0.00000 0.06351 0.06317 -3.07842 D13 1.04720 0.14999 0.00000 0.08668 0.08594 1.13313 D14 3.14159 -0.04303 0.00000 -0.01992 -0.01896 3.12264 D15 1.04720 0.01664 0.00000 0.01179 0.01189 1.05909 D16 -1.04720 0.05685 0.00000 0.03497 0.03465 -1.01254 D17 1.04720 -0.01047 0.00000 -0.00264 -0.00199 1.04521 D18 -1.04720 0.04920 0.00000 0.02908 0.02886 -1.01834 D19 3.14159 0.08942 0.00000 0.05225 0.05162 -3.08997 D20 2.61799 0.00734 0.00000 0.00359 0.00143 2.61942 D21 -0.52360 0.02577 0.00000 0.01473 0.01256 -0.51104 D22 -1.57080 0.05796 0.00000 0.03273 0.03321 -1.53759 D23 1.57080 0.07639 0.00000 0.04387 0.04434 1.61514 D24 0.52360 -0.01506 0.00000 -0.00523 -0.00354 0.52006 D25 -2.61799 0.00337 0.00000 0.00591 0.00759 -2.61040 D26 0.00000 0.01900 0.00000 0.01109 0.01109 0.01109 D27 3.14159 -0.00952 0.00000 -0.00575 -0.00576 3.13584 D28 3.14159 0.03743 0.00000 0.02223 0.02224 -3.11936 D29 0.00000 0.00891 0.00000 0.00539 0.00539 0.00539 Item Value Threshold Converged? Maximum Force 0.350135 0.000450 NO RMS Force 0.085850 0.000300 NO Maximum Displacement 1.145078 0.001800 NO RMS Displacement 0.313338 0.001200 NO Predicted change in Energy=-2.265343D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.058848 1.577141 0.643248 2 1 0 6.056129 1.408538 0.993796 3 1 0 4.873268 1.673770 -0.406712 4 6 0 4.040111 1.667982 1.521578 5 1 0 4.243081 1.565766 2.555618 6 6 0 2.606879 1.904392 0.996454 7 1 0 2.413844 2.955615 0.912729 8 1 0 2.571639 1.447638 0.027394 9 6 0 1.482470 1.283965 1.877157 10 1 0 1.685493 0.232470 1.930418 11 1 0 0.546610 1.456378 1.383340 12 6 0 1.274026 1.833901 3.327880 13 1 0 0.273770 1.782693 3.705892 14 6 0 2.191211 2.373952 4.156273 15 1 0 3.199111 2.488042 3.871940 16 1 0 1.882649 2.710178 5.125015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070458 0.000000 3 H 1.070604 1.852277 0.000000 4 C 1.348162 2.100045 2.100592 0.000000 5 H 2.079126 2.398155 3.030544 1.058717 0.000000 6 C 2.498800 3.484710 2.675552 1.544604 2.285348 7 H 2.994805 3.958063 3.071289 2.161815 2.824336 8 H 2.565591 3.616232 2.353101 2.106549 3.033082 9 C 3.794596 4.659849 4.106764 2.610638 2.856693 10 H 3.852853 4.621997 4.207307 2.787844 2.951238 11 H 4.574125 5.523480 4.687378 3.502634 3.879446 12 C 4.647371 5.338294 5.189158 3.307792 3.079541 13 H 5.684981 6.397744 6.170961 4.355424 4.138311 14 C 4.604302 5.086342 5.338962 3.295215 2.724965 15 H 3.835728 4.196616 4.666122 2.627542 1.916552 16 H 5.608765 6.014912 6.373220 4.327305 3.671937 6 7 8 9 10 6 C 0.000000 7 H 1.072073 0.000000 8 H 1.071888 1.755765 0.000000 9 C 1.557197 2.142893 2.152834 0.000000 10 H 2.125221 2.996949 2.425569 1.072239 0.000000 11 H 2.143620 2.440440 2.437090 1.072109 1.759063 12 C 2.686450 2.896616 3.567381 1.565400 2.164899 13 H 3.577605 3.709100 4.350150 2.248101 2.747446 14 C 3.221447 3.302798 4.248579 2.623882 3.129876 15 H 2.993293 3.097127 4.031959 2.894101 3.338885 16 H 4.268350 4.252735 5.296645 3.569707 4.047635 11 12 13 14 15 11 H 0.000000 12 C 2.110189 0.000000 13 H 2.361180 1.070527 0.000000 14 C 3.351987 1.348746 2.056456 0.000000 15 H 3.780638 2.104722 3.013754 1.053435 0.000000 16 H 4.166191 2.089970 2.337227 1.070850 1.831014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.658254 0.463720 -0.089134 2 1 0 -3.176003 1.330985 -0.443628 3 1 0 -3.213916 -0.374534 0.277966 4 6 0 -1.310659 0.427804 -0.104593 5 1 0 -0.778962 1.265006 -0.475098 6 6 0 -0.581330 -0.835076 0.404340 7 1 0 -0.404979 -0.758863 1.459060 8 1 0 -1.241266 -1.655148 0.202076 9 6 0 0.785427 -1.117790 -0.286247 10 1 0 0.581325 -1.208880 -1.334932 11 1 0 1.162412 -2.044141 0.099982 12 6 0 1.955137 -0.097229 -0.084468 13 1 0 2.942875 -0.508672 -0.117866 14 6 0 1.876046 1.230785 0.137432 15 1 0 0.950564 1.729012 0.207989 16 1 0 2.779744 1.791955 0.260467 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8658599 1.9810299 1.6171555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1034208348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.673894670 A.U. after 13 cycles Convg = 0.5854D-08 -V/T = 2.0025 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 -0.030340469 0.001743675 0.034061473 2 1 0.003411343 0.000487695 -0.004202488 3 1 0.004545174 -0.001031384 -0.003042866 4 6 0.018621471 -0.001416856 -0.048932764 5 1 -0.002120948 -0.001087703 0.007905945 6 6 0.008402867 -0.003522454 0.031300542 7 1 0.000939159 0.009374751 -0.002749088 8 1 -0.005388449 -0.000000309 -0.008274388 9 6 0.007697898 0.014233590 0.019415141 10 1 -0.005720265 -0.010923050 0.002140089 11 1 -0.006928951 -0.004931041 -0.007553343 12 6 0.037450636 0.013973839 0.006352919 13 1 -0.005332017 -0.004592483 -0.003345489 14 6 -0.039568032 -0.017880129 -0.027366701 15 1 0.011064910 0.004298388 0.002067734 16 1 0.003265672 0.001273469 0.002223285 ------------------------------------------------------------------- Cartesian Forces: Max 0.048932764 RMS 0.015567449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036263465 RMS 0.007989469 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.69D-02 DEPred=-2.27D-01 R= 3.40D-01 Trust test= 3.40D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.01186 0.01220 Eigenvalues --- 0.02681 0.02681 0.02682 0.02692 0.03550 Eigenvalues --- 0.04066 0.05317 0.05382 0.09431 0.10045 Eigenvalues --- 0.13000 0.13481 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.21987 0.22067 Eigenvalues --- 0.22146 0.28111 0.28511 0.28519 0.36761 Eigenvalues --- 0.37195 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53479 Eigenvalues --- 0.53929 2.12629 RFO step: Lambda=-1.88014648D-02 EMin= 2.36821598D-03 Quartic linear search produced a step of 0.05167. Iteration 1 RMS(Cart)= 0.12789510 RMS(Int)= 0.00656755 Iteration 2 RMS(Cart)= 0.01045589 RMS(Int)= 0.00025856 Iteration 3 RMS(Cart)= 0.00006354 RMS(Int)= 0.00025682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02287 0.00173 0.00004 0.00423 0.00427 2.02714 R2 2.02315 0.00210 0.00006 0.00511 0.00517 2.02832 R3 2.54766 -0.03447 -0.00069 -0.05836 -0.05905 2.48861 R4 2.00069 0.00742 -0.00110 0.02992 0.02882 2.02951 R5 2.91888 -0.01009 0.00045 -0.03878 -0.03833 2.88054 R6 2.02593 0.00924 0.00020 0.02296 0.02316 2.04909 R7 2.02557 0.00766 0.00018 0.01888 0.01907 2.04464 R8 2.94268 -0.00301 0.00168 -0.02509 -0.02341 2.91926 R9 2.02624 0.00973 0.00022 0.02415 0.02437 2.05061 R10 2.02599 0.00873 0.00021 0.02158 0.02179 2.04778 R11 2.95818 -0.02054 0.00248 -0.09264 -0.09016 2.86801 R12 2.02300 0.00402 0.00005 0.01033 0.01038 2.03338 R13 2.54876 -0.03626 -0.00063 -0.06228 -0.06291 2.48585 R14 1.99070 0.01049 -0.00162 0.04286 0.04124 2.03194 R15 2.02361 0.00147 0.00008 0.00319 0.00328 2.02689 A1 2.09078 -0.00690 -0.00019 -0.03907 -0.03925 2.05153 A2 2.09584 0.00343 0.00007 0.01957 0.01964 2.11549 A3 2.09656 0.00347 0.00011 0.01950 0.01961 2.11616 A4 2.07709 -0.00258 -0.00089 0.00049 -0.00041 2.07668 A5 2.08287 0.01222 -0.00060 0.05867 0.05807 2.14093 A6 2.12318 -0.00964 0.00149 -0.05924 -0.05777 2.06541 A7 1.92166 -0.00113 0.00057 0.01365 0.01381 1.93546 A8 1.84694 0.00031 -0.00329 0.01825 0.01469 1.86163 A9 2.00066 0.00381 0.00465 -0.01488 -0.01055 1.99011 A10 1.91911 -0.00132 0.00044 -0.03394 -0.03314 1.88596 A11 1.88056 0.00188 -0.00155 0.04412 0.04243 1.92299 A12 1.89420 -0.00384 -0.00085 -0.03115 -0.03179 1.86241 A13 1.85677 0.00559 -0.00278 0.07342 0.07117 1.92794 A14 1.88150 0.00040 -0.00151 0.00445 0.00306 1.88456 A15 2.07181 -0.00447 0.00833 -0.07939 -0.07047 2.00134 A16 1.92396 -0.00435 0.00069 -0.06075 -0.06034 1.86362 A17 1.90042 0.00026 -0.00053 0.02207 0.02266 1.92309 A18 1.82774 0.00205 -0.00428 0.03337 0.02871 1.85646 A19 2.02067 -0.01001 -0.00381 -0.02184 -0.02566 1.99501 A20 2.23867 0.00710 0.00745 -0.03095 -0.02351 2.21516 A21 2.02380 0.00290 -0.00365 0.05271 0.04905 2.07285 A22 2.12730 0.00516 0.00170 0.01716 0.01885 2.14615 A23 2.07762 0.00133 -0.00087 0.01446 0.01358 2.09120 A24 2.07814 -0.00650 -0.00084 -0.03173 -0.03258 2.04556 D1 -0.00483 -0.00071 -0.00025 -0.01841 -0.01874 -0.02357 D2 -3.13624 -0.00051 0.00028 -0.00974 -0.00938 3.13756 D3 3.13722 -0.00059 -0.00023 -0.01567 -0.01598 3.12124 D4 0.00581 -0.00039 0.00030 -0.00701 -0.00663 -0.00081 D5 -1.54983 0.00197 0.00108 0.02532 0.02648 -1.52336 D6 0.52331 -0.00001 -0.00002 0.00266 0.00280 0.52611 D7 2.60997 -0.00235 -0.00041 -0.03234 -0.03283 2.57714 D8 1.60222 0.00213 0.00162 0.03384 0.03543 1.63765 D9 -2.60782 0.00014 0.00053 0.01118 0.01176 -2.59607 D10 -0.52116 -0.00219 0.00013 -0.02382 -0.02387 -0.54504 D11 -1.01487 0.00202 0.00167 0.13649 0.13850 -0.87637 D12 -3.07842 0.00398 0.00326 0.16672 0.17009 -2.90833 D13 1.13313 0.00393 0.00444 0.17197 0.17592 1.30905 D14 3.12264 -0.00051 -0.00098 0.09569 0.09488 -3.06567 D15 1.05909 0.00144 0.00061 0.12592 0.12646 1.18555 D16 -1.01254 0.00139 0.00179 0.13117 0.13229 -0.88025 D17 1.04521 0.00212 -0.00010 0.12854 0.12900 1.17421 D18 -1.01834 0.00407 0.00149 0.15877 0.16059 -0.85775 D19 -3.08997 0.00402 0.00267 0.16402 0.16642 -2.92355 D20 2.61942 -0.00014 0.00007 0.06151 0.06138 2.68081 D21 -0.51104 0.00002 0.00065 0.07018 0.07048 -0.44056 D22 -1.53759 0.00436 0.00172 0.12136 0.12317 -1.41442 D23 1.61514 0.00452 0.00229 0.13003 0.13226 1.74740 D24 0.52006 0.00052 -0.00018 0.07900 0.07915 0.59922 D25 -2.61040 0.00068 0.00039 0.08767 0.08825 -2.52215 D26 0.01109 0.00058 0.00057 0.01115 0.01162 0.02270 D27 3.13584 0.00021 -0.00030 0.00295 0.00254 3.13838 D28 -3.11936 0.00081 0.00115 0.02024 0.02150 -3.09786 D29 0.00539 0.00044 0.00028 0.01204 0.01242 0.01781 Item Value Threshold Converged? Maximum Force 0.036263 0.000450 NO RMS Force 0.007989 0.000300 NO Maximum Displacement 0.377275 0.001800 NO RMS Displacement 0.125796 0.001200 NO Predicted change in Energy=-9.879882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.036263 1.557629 0.671496 2 1 0 6.026963 1.309863 0.999900 3 1 0 4.897601 1.769661 -0.371515 4 6 0 4.028309 1.603351 1.517782 5 1 0 4.204507 1.366120 2.550295 6 6 0 2.608954 1.956457 1.088491 7 1 0 2.454554 3.029553 1.108496 8 1 0 2.501808 1.621217 0.065353 9 6 0 1.508910 1.244461 1.906657 10 1 0 1.701612 0.177607 1.953624 11 1 0 0.568581 1.369716 1.382862 12 6 0 1.298021 1.800487 3.302986 13 1 0 0.307671 1.648513 3.695319 14 6 0 2.177964 2.445492 4.037893 15 1 0 3.173080 2.669098 3.697416 16 1 0 1.904343 2.793195 5.014965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072718 0.000000 3 H 1.073340 1.835116 0.000000 4 C 1.316913 2.085414 2.086330 0.000000 5 H 2.063584 2.393373 3.029885 1.073968 0.000000 6 C 2.494951 3.479758 2.721106 1.524318 2.243024 7 H 3.003790 3.966262 3.121897 2.162932 2.812140 8 H 2.606706 3.660196 2.439819 2.107149 3.023111 9 C 3.750455 4.608610 4.116932 2.574374 2.774043 10 H 3.829910 4.571679 4.260898 2.763372 2.834266 11 H 4.527863 5.472127 4.688093 3.470232 3.818753 12 C 4.578010 5.282784 5.143917 3.268071 3.033625 13 H 5.613497 6.331688 6.133619 4.311248 4.071383 14 C 4.504531 5.033274 5.224563 3.237891 2.735849 15 H 3.723306 4.155570 4.509896 2.572555 2.019277 16 H 5.495568 5.942812 6.246710 4.261133 3.660860 6 7 8 9 10 6 C 0.000000 7 H 1.084332 0.000000 8 H 1.081979 1.753223 0.000000 9 C 1.544807 2.172063 2.125604 0.000000 10 H 2.176242 3.068348 2.507965 1.085134 0.000000 11 H 2.143372 2.527297 2.352966 1.083637 1.740877 12 C 2.578150 2.768385 3.458831 1.517687 2.148815 13 H 3.490886 3.634286 4.241655 2.192156 2.672104 14 C 3.020576 2.999833 4.070059 2.536194 3.116792 15 H 2.762713 2.710852 3.839341 2.829465 3.378395 16 H 4.076003 3.952100 5.121441 3.495215 4.031651 11 12 13 14 15 11 H 0.000000 12 C 2.098696 0.000000 13 H 2.343770 1.076018 0.000000 14 C 3.285818 1.315454 2.061681 0.000000 15 H 3.718732 2.103783 3.041737 1.075258 0.000000 16 H 4.123436 2.069774 2.366670 1.072583 1.833311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634559 0.401682 -0.097399 2 1 0 -3.191867 1.198224 -0.550888 3 1 0 -3.187908 -0.362880 0.413784 4 6 0 -1.319760 0.365508 -0.162623 5 1 0 -0.803845 1.139379 -0.699616 6 6 0 -0.494731 -0.747084 0.473781 7 1 0 -0.268487 -0.517001 1.508987 8 1 0 -1.108269 -1.638084 0.454601 9 6 0 0.803118 -1.084942 -0.292947 10 1 0 0.591990 -1.241196 -1.345812 11 1 0 1.184494 -2.023273 0.092223 12 6 0 1.919022 -0.069651 -0.127669 13 1 0 2.907996 -0.473642 -0.256264 14 6 0 1.789687 1.205423 0.168773 15 1 0 0.837232 1.670195 0.350422 16 1 0 2.662006 1.822657 0.261064 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2157289 2.0348713 1.6965300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3331977188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683343698 A.U. after 13 cycles Convg = 0.2336D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001241891 -0.000200556 0.003428598 2 1 0.001021741 -0.000058206 -0.001910641 3 1 0.002193842 -0.000102371 -0.001403357 4 6 -0.000129768 -0.000841550 -0.003743345 5 1 -0.001575581 0.000137380 -0.001286904 6 6 0.003887232 -0.010736795 0.000431072 7 1 -0.000748687 -0.000430358 0.002685347 8 1 -0.000273624 0.003596495 -0.003883088 9 6 -0.002272625 0.010241300 0.003007060 10 1 0.001595736 -0.000424852 0.000249002 11 1 -0.000851916 -0.001455679 -0.002937861 12 6 0.000647205 -0.002681666 -0.001953180 13 1 0.000719879 -0.002592774 0.002082397 14 6 -0.000989703 0.003463014 0.000256319 15 1 -0.004384207 0.000514464 0.003910252 16 1 0.002402367 0.001572156 0.001068330 ------------------------------------------------------------------- Cartesian Forces: Max 0.010736795 RMS 0.002971742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012628587 RMS 0.003105701 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.45D-03 DEPred=-9.88D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D-01 1.6658D+00 Trust test= 9.56D-01 RLast= 5.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00313 0.01226 0.01266 Eigenvalues --- 0.02681 0.02682 0.02686 0.02694 0.03714 Eigenvalues --- 0.04609 0.05312 0.05355 0.09395 0.09667 Eigenvalues --- 0.12961 0.13427 0.14310 0.15999 0.16000 Eigenvalues --- 0.16000 0.16094 0.16340 0.20476 0.22009 Eigenvalues --- 0.22580 0.27620 0.28447 0.28727 0.36032 Eigenvalues --- 0.36860 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37408 0.52441 Eigenvalues --- 0.54061 2.14123 RFO step: Lambda=-4.90422979D-03 EMin= 2.29854383D-03 Quartic linear search produced a step of 0.09086. Iteration 1 RMS(Cart)= 0.13485089 RMS(Int)= 0.01506072 Iteration 2 RMS(Cart)= 0.02596388 RMS(Int)= 0.00050760 Iteration 3 RMS(Cart)= 0.00061215 RMS(Int)= 0.00027723 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00027723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02714 0.00037 0.00039 0.00106 0.00144 2.02859 R2 2.02832 0.00106 0.00047 0.00290 0.00337 2.03168 R3 2.48861 0.00145 -0.00537 0.00195 -0.00341 2.48519 R4 2.02951 -0.00153 0.00262 0.00515 0.00777 2.03727 R5 2.88054 -0.00089 -0.00348 -0.00927 -0.01276 2.86779 R6 2.04909 -0.00027 0.00210 -0.00021 0.00189 2.05098 R7 2.04464 0.00258 0.00173 0.00731 0.00904 2.05368 R8 2.91926 0.00126 -0.00213 -0.00926 -0.01139 2.90788 R9 2.05061 0.00071 0.00221 0.00244 0.00465 2.05526 R10 2.04778 0.00199 0.00198 0.00578 0.00776 2.05553 R11 2.86801 0.00526 -0.00819 -0.00603 -0.01422 2.85379 R12 2.03338 0.00046 0.00094 0.00174 0.00268 2.03606 R13 2.48585 0.00366 -0.00572 0.00546 -0.00025 2.48560 R14 2.03194 -0.00519 0.00375 -0.00050 0.00324 2.03519 R15 2.02689 0.00087 0.00030 0.00208 0.00238 2.02927 A1 2.05153 -0.00305 -0.00357 -0.02005 -0.02362 2.02791 A2 2.11549 0.00127 0.00178 0.00861 0.01039 2.12588 A3 2.11616 0.00178 0.00178 0.01145 0.01323 2.12939 A4 2.07668 -0.00045 -0.00004 0.00897 0.00889 2.08557 A5 2.14093 0.00353 0.00528 0.02525 0.03049 2.17142 A6 2.06541 -0.00308 -0.00525 -0.03392 -0.03921 2.02620 A7 1.93546 0.00157 0.00125 -0.01271 -0.01265 1.92282 A8 1.86163 -0.00213 0.00133 0.03790 0.03942 1.90104 A9 1.99011 0.00182 -0.00096 -0.02982 -0.03145 1.95866 A10 1.88596 -0.00044 -0.00301 -0.00829 -0.01088 1.87508 A11 1.92299 -0.00344 0.00386 -0.02427 -0.02126 1.90172 A12 1.86241 0.00262 -0.00289 0.04274 0.04014 1.90255 A13 1.92794 -0.00691 0.00647 -0.02815 -0.02222 1.90572 A14 1.88456 -0.00168 0.00028 0.02300 0.02325 1.90782 A15 2.00134 0.01263 -0.00640 -0.01295 -0.01989 1.98145 A16 1.86362 0.00157 -0.00548 -0.00640 -0.01157 1.85205 A17 1.92309 -0.00207 0.00206 -0.01524 -0.01387 1.90922 A18 1.85646 -0.00406 0.00261 0.04413 0.04668 1.90314 A19 1.99501 -0.00414 -0.00233 0.01103 0.00867 2.00368 A20 2.21516 0.00980 -0.00214 -0.01654 -0.01871 2.19645 A21 2.07285 -0.00566 0.00446 0.00578 0.01020 2.08305 A22 2.14615 0.00178 0.00171 -0.00343 -0.00174 2.14441 A23 2.09120 0.00208 0.00123 0.02210 0.02331 2.11451 A24 2.04556 -0.00386 -0.00296 -0.01838 -0.02137 2.02419 D1 -0.02357 0.00007 -0.00170 0.01318 0.01161 -0.01196 D2 3.13756 0.00027 -0.00085 -0.00470 -0.00568 3.13189 D3 3.12124 -0.00004 -0.00145 0.00905 0.00773 3.12897 D4 -0.00081 0.00016 -0.00060 -0.00883 -0.00956 -0.01037 D5 -1.52336 -0.00026 0.00241 -0.05395 -0.05142 -1.57478 D6 0.52611 -0.00120 0.00025 -0.04849 -0.04833 0.47778 D7 2.57714 0.00167 -0.00298 0.01222 0.00894 2.58607 D8 1.63765 -0.00009 0.00322 -0.07218 -0.06865 1.56900 D9 -2.59607 -0.00102 0.00107 -0.06671 -0.06556 -2.66163 D10 -0.54504 0.00184 -0.00217 -0.00600 -0.00830 -0.55333 D11 -0.87637 0.00087 0.01258 0.05670 0.06936 -0.80700 D12 -2.90833 0.00374 0.01545 0.06651 0.08232 -2.82601 D13 1.30905 0.00224 0.01598 0.00279 0.01918 1.32823 D14 -3.06567 0.00015 0.00862 0.11624 0.12431 -2.94136 D15 1.18555 0.00302 0.01149 0.12605 0.13726 1.32281 D16 -0.88025 0.00152 0.01202 0.06233 0.07413 -0.80613 D17 1.17421 0.00100 0.01172 0.11463 0.12621 1.30043 D18 -0.85775 0.00387 0.01459 0.12443 0.13917 -0.71859 D19 -2.92355 0.00237 0.01512 0.06071 0.07603 -2.84753 D20 2.68081 0.00347 0.00558 0.26609 0.27158 2.95239 D21 -0.44056 0.00373 0.00640 0.25032 0.25663 -0.18393 D22 -1.41442 0.00227 0.01119 0.20556 0.21692 -1.19750 D23 1.74740 0.00253 0.01202 0.18978 0.20197 1.94937 D24 0.59922 0.00087 0.00719 0.21452 0.22164 0.82085 D25 -2.52215 0.00113 0.00802 0.19875 0.20668 -2.31547 D26 0.02270 0.00018 0.00106 -0.00860 -0.00754 0.01516 D27 3.13838 -0.00026 0.00023 0.00440 0.00462 -3.14018 D28 -3.09786 0.00042 0.00195 -0.02504 -0.02308 -3.12094 D29 0.01781 -0.00002 0.00113 -0.01204 -0.01091 0.00690 Item Value Threshold Converged? Maximum Force 0.012629 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.563137 0.001800 NO RMS Displacement 0.151773 0.001200 NO Predicted change in Energy=-3.632976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.031856 1.502222 0.708620 2 1 0 6.000504 1.181241 1.041868 3 1 0 4.957402 1.792532 -0.323883 4 6 0 3.996515 1.536848 1.518789 5 1 0 4.114280 1.225451 2.544174 6 6 0 2.606012 1.990895 1.114618 7 1 0 2.498073 3.058141 1.279804 8 1 0 2.471628 1.810747 0.051349 9 6 0 1.503258 1.250639 1.891668 10 1 0 1.723855 0.185670 1.898113 11 1 0 0.557414 1.359867 1.365713 12 6 0 1.336366 1.736685 3.311701 13 1 0 0.458448 1.367526 3.815537 14 6 0 2.150867 2.550015 3.948217 15 1 0 3.033553 2.967097 3.493485 16 1 0 1.959108 2.846844 4.962247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073481 0.000000 3 H 1.075121 1.824011 0.000000 4 C 1.315107 2.090426 2.093828 0.000000 5 H 2.070703 2.411788 3.042727 1.078077 0.000000 6 C 2.507660 3.490475 2.763633 1.517568 2.214590 7 H 3.027737 3.980753 3.197167 2.148668 2.751274 8 H 2.661196 3.718921 2.514002 2.133936 3.042212 9 C 3.730135 4.577357 4.139254 2.537181 2.691437 10 H 3.753809 4.473706 4.239705 2.671059 2.685641 11 H 4.524674 5.455641 4.733057 3.447053 3.749418 12 C 4.526330 5.216786 5.131520 3.214166 2.926989 13 H 5.530564 6.200188 6.128296 4.221568 3.873197 14 C 4.460153 5.013992 5.167326 3.214816 2.753325 15 H 3.727540 4.242936 4.433182 2.621514 2.258870 16 H 5.416931 5.871668 6.168023 4.210050 3.622259 6 7 8 9 10 6 C 0.000000 7 H 1.085334 0.000000 8 H 1.086763 1.750940 0.000000 9 C 1.538782 2.151999 2.153656 0.000000 10 H 2.156595 3.038554 2.571104 1.087595 0.000000 11 H 2.158240 2.580247 2.365388 1.087741 1.738612 12 C 2.550254 2.687828 3.453143 1.510161 2.134017 13 H 3.506505 3.667178 4.291671 2.192387 2.583515 14 C 2.923876 2.738462 3.979319 2.517373 3.158384 15 H 2.606678 2.279345 3.674399 2.802472 3.463648 16 H 3.994419 3.727670 5.045106 3.490577 4.065232 11 12 13 14 15 11 H 0.000000 12 C 2.129701 0.000000 13 H 2.451834 1.077436 0.000000 14 C 3.259581 1.315321 2.068856 0.000000 15 H 3.638938 2.104140 3.048526 1.076975 0.000000 16 H 4.136533 2.084361 2.399022 1.073842 1.823775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616476 0.397121 -0.130382 2 1 0 -3.172733 1.138372 -0.672127 3 1 0 -3.191630 -0.275666 0.479895 4 6 0 -1.306217 0.317935 -0.210736 5 1 0 -0.770749 1.006252 -0.844569 6 6 0 -0.460826 -0.696502 0.537091 7 1 0 -0.161930 -0.296771 1.500848 8 1 0 -1.059031 -1.584312 0.724164 9 6 0 0.798925 -1.097728 -0.250244 10 1 0 0.524635 -1.305305 -1.282010 11 1 0 1.192291 -2.029171 0.150829 12 6 0 1.886731 -0.050616 -0.221596 13 1 0 2.838929 -0.377474 -0.605457 14 6 0 1.760000 1.179712 0.225953 15 1 0 0.840636 1.559751 0.638525 16 1 0 2.586758 1.864791 0.209382 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2236530 2.0625003 1.7469783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4694677893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686833127 A.U. after 13 cycles Convg = 0.2829D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254787 -0.000408479 -0.001438906 2 1 -0.000108932 -0.000188783 0.000052282 3 1 0.000024998 0.000113509 0.000039076 4 6 0.000105030 -0.001015204 0.001550891 5 1 -0.000066275 0.000726030 -0.002802180 6 6 0.002162545 -0.003017591 -0.004352167 7 1 -0.000225594 -0.000170977 -0.000477652 8 1 0.000873098 0.001098992 0.001222428 9 6 -0.000885642 0.000819199 -0.002482597 10 1 -0.000222089 -0.000104841 0.000498809 11 1 0.000422106 0.001301663 0.001461712 12 6 -0.002518448 -0.002134838 0.000488657 13 1 0.001747835 -0.000820065 0.000963311 14 6 0.001191335 0.004975260 0.002624450 15 1 -0.003783022 -0.001177580 0.002848927 16 1 0.000028267 0.000003706 -0.000197040 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975260 RMS 0.001688501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014644392 RMS 0.003066458 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.49D-03 DEPred=-3.63D-03 R= 9.60D-01 SS= 1.41D+00 RLast= 6.65D-01 DXNew= 8.4853D-01 1.9941D+00 Trust test= 9.60D-01 RLast= 6.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00239 0.00833 0.01251 0.01264 Eigenvalues --- 0.02673 0.02682 0.02684 0.02689 0.03384 Eigenvalues --- 0.03964 0.05307 0.05469 0.09133 0.09624 Eigenvalues --- 0.12743 0.13060 0.13610 0.16000 0.16000 Eigenvalues --- 0.16021 0.16149 0.16186 0.19884 0.21988 Eigenvalues --- 0.22242 0.27649 0.28426 0.28692 0.36166 Eigenvalues --- 0.36744 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37462 0.52245 Eigenvalues --- 0.53949 2.00722 RFO step: Lambda=-2.87799722D-03 EMin= 1.80447979D-03 Quartic linear search produced a step of 0.18031. Iteration 1 RMS(Cart)= 0.13622663 RMS(Int)= 0.00949735 Iteration 2 RMS(Cart)= 0.01403789 RMS(Int)= 0.00033142 Iteration 3 RMS(Cart)= 0.00013095 RMS(Int)= 0.00032131 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02859 -0.00003 0.00026 0.00186 0.00212 2.03070 R2 2.03168 -0.00001 0.00061 0.00306 0.00366 2.03535 R3 2.48519 0.00176 -0.00062 -0.01672 -0.01733 2.46786 R4 2.03727 -0.00288 0.00140 -0.00355 -0.00215 2.03512 R5 2.86779 0.00065 -0.00230 -0.01075 -0.01305 2.85474 R6 2.05098 -0.00022 0.00034 0.00698 0.00732 2.05830 R7 2.05368 -0.00149 0.00163 0.00543 0.00706 2.06074 R8 2.90788 0.00464 -0.00205 0.01381 0.01176 2.91963 R9 2.05526 0.00006 0.00084 0.00939 0.01023 2.06548 R10 2.05553 -0.00094 0.00140 0.00719 0.00859 2.06412 R11 2.85379 0.00697 -0.00256 0.00825 0.00569 2.85948 R12 2.03606 -0.00069 0.00048 0.00203 0.00251 2.03857 R13 2.48560 0.00332 -0.00005 -0.01280 -0.01285 2.47275 R14 2.03519 -0.00476 0.00059 -0.01063 -0.01005 2.02514 R15 2.02927 -0.00019 0.00043 0.00176 0.00219 2.03146 A1 2.02791 0.00008 -0.00426 -0.01986 -0.02412 2.00379 A2 2.12588 -0.00016 0.00187 0.00853 0.01040 2.13628 A3 2.12939 0.00007 0.00239 0.01133 0.01371 2.14311 A4 2.08557 -0.00012 0.00160 0.00211 0.00366 2.08922 A5 2.17142 -0.00031 0.00550 0.02449 0.02993 2.20135 A6 2.02620 0.00043 -0.00707 -0.02657 -0.03370 1.99250 A7 1.92282 0.00028 -0.00228 -0.00804 -0.01054 1.91228 A8 1.90104 -0.00235 0.00711 0.00555 0.01238 1.91343 A9 1.95866 0.00298 -0.00567 0.01229 0.00629 1.96495 A10 1.87508 -0.00002 -0.00196 -0.01154 -0.01328 1.86180 A11 1.90172 -0.00089 -0.00383 -0.01115 -0.01510 1.88662 A12 1.90255 -0.00012 0.00724 0.01210 0.01917 1.92171 A13 1.90572 -0.00496 -0.00401 -0.03128 -0.03458 1.87113 A14 1.90782 -0.00257 0.00419 0.00595 0.00897 1.91679 A15 1.98145 0.01464 -0.00359 0.07023 0.06609 2.04753 A16 1.85205 0.00228 -0.00209 -0.00504 -0.00725 1.84481 A17 1.90922 -0.00361 -0.00250 -0.03362 -0.03554 1.87368 A18 1.90314 -0.00656 0.00842 -0.01108 -0.00431 1.89883 A19 2.00368 -0.00422 0.00156 -0.03357 -0.03205 1.97163 A20 2.19645 0.01010 -0.00337 0.05845 0.05503 2.25148 A21 2.08305 -0.00588 0.00184 -0.02482 -0.02302 2.06002 A22 2.14441 0.00142 -0.00031 0.01562 0.01524 2.15965 A23 2.11451 -0.00068 0.00420 0.00799 0.01212 2.12662 A24 2.02419 -0.00074 -0.00385 -0.02338 -0.02731 1.99688 D1 -0.01196 0.00001 0.00209 0.01028 0.01250 0.00054 D2 3.13189 0.00031 -0.00102 -0.00583 -0.00697 3.12492 D3 3.12897 -0.00004 0.00139 0.00697 0.00849 3.13746 D4 -0.01037 0.00026 -0.00172 -0.00914 -0.01098 -0.02135 D5 -1.57478 0.00052 -0.00927 -0.10976 -0.11906 -1.69384 D6 0.47778 -0.00074 -0.00871 -0.12512 -0.13398 0.34380 D7 2.58607 -0.00058 0.00161 -0.09824 -0.09671 2.48937 D8 1.56900 0.00081 -0.01238 -0.12541 -0.13764 1.43137 D9 -2.66163 -0.00045 -0.01182 -0.14076 -0.15256 -2.81419 D10 -0.55333 -0.00029 -0.00150 -0.11388 -0.11528 -0.66862 D11 -0.80700 0.00064 0.01251 -0.13277 -0.12019 -0.92719 D12 -2.82601 0.00210 0.01484 -0.11264 -0.09746 -2.92347 D13 1.32823 0.00241 0.00346 -0.15083 -0.14782 1.18041 D14 -2.94136 -0.00107 0.02241 -0.12293 -0.10052 -3.04188 D15 1.32281 0.00039 0.02475 -0.10280 -0.07780 1.24502 D16 -0.80613 0.00069 0.01337 -0.14099 -0.12816 -0.93428 D17 1.30043 -0.00048 0.02276 -0.10964 -0.08669 1.21374 D18 -0.71859 0.00098 0.02509 -0.08951 -0.06396 -0.78255 D19 -2.84753 0.00128 0.01371 -0.12771 -0.11432 -2.96185 D20 2.95239 0.00160 0.04897 0.17525 0.22450 -3.10630 D21 -0.18393 0.00195 0.04627 0.16150 0.20806 0.02413 D22 -1.19750 0.00265 0.03911 0.15861 0.19747 -1.00003 D23 1.94937 0.00300 0.03642 0.14485 0.18103 2.13040 D24 0.82085 -0.00027 0.03996 0.12787 0.16779 0.98864 D25 -2.31547 0.00008 0.03727 0.11411 0.15135 -2.16412 D26 0.01516 -0.00002 -0.00136 -0.01347 -0.01482 0.00034 D27 -3.14018 -0.00022 0.00083 0.00714 0.00798 -3.13220 D28 -3.12094 0.00034 -0.00416 -0.02778 -0.03196 3.13029 D29 0.00690 0.00013 -0.00197 -0.00718 -0.00916 -0.00226 Item Value Threshold Converged? Maximum Force 0.014644 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.513127 0.001800 NO RMS Displacement 0.143213 0.001200 NO Predicted change in Energy=-2.286672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.032551 1.410330 0.698038 2 1 0 5.999446 1.127476 1.072033 3 1 0 4.976496 1.520997 -0.371854 4 6 0 4.006361 1.599261 1.483345 5 1 0 4.117537 1.471214 2.546851 6 6 0 2.619784 2.016068 1.052329 7 1 0 2.508116 3.092657 1.174220 8 1 0 2.487575 1.806033 -0.009551 9 6 0 1.509718 1.322491 1.873146 10 1 0 1.696257 0.246599 1.824955 11 1 0 0.541632 1.476495 1.391293 12 6 0 1.391437 1.695027 3.334965 13 1 0 0.618174 1.145161 3.848231 14 6 0 2.092525 2.558698 4.024006 15 1 0 2.887525 3.145779 3.609561 16 1 0 1.914004 2.728133 5.070451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074601 0.000000 3 H 1.077060 1.812759 0.000000 4 C 1.305935 2.089054 2.095006 0.000000 5 H 2.063750 2.415539 3.042881 1.076940 0.000000 6 C 2.512744 3.494582 2.797764 1.510662 2.184885 7 H 3.070788 4.007714 3.309586 2.137880 2.665225 8 H 2.670985 3.736777 2.531252 2.139674 3.050257 9 C 3.714692 4.564808 4.134970 2.542001 2.697538 10 H 3.708782 4.456487 4.148497 2.698698 2.807741 11 H 4.544593 5.478273 4.772703 3.468125 3.757983 12 C 4.504680 5.164952 5.159791 3.205541 2.846548 13 H 5.429618 6.055220 6.078269 4.156767 3.747725 14 C 4.585255 5.101625 5.358890 3.322385 2.732267 15 H 4.011219 4.494068 4.780730 2.857324 2.333762 16 H 5.529912 5.936353 6.360402 4.303445 3.578262 6 7 8 9 10 6 C 0.000000 7 H 1.089207 0.000000 8 H 1.090496 1.748467 0.000000 9 C 1.545003 2.149135 2.175905 0.000000 10 H 2.140297 3.030283 2.534448 1.093006 0.000000 11 H 2.173649 2.554634 2.420259 1.092287 1.741800 12 C 2.611959 2.805202 3.521310 1.513172 2.114471 13 H 3.547111 3.809850 4.337499 2.174227 2.462382 14 C 3.066483 2.929011 4.122154 2.548347 3.215378 15 H 2.808446 2.465290 3.879800 2.870168 3.606823 16 H 4.141312 3.958088 5.194773 3.515969 4.091291 11 12 13 14 15 11 H 0.000000 12 C 2.132553 0.000000 13 H 2.480360 1.078764 0.000000 14 C 3.241544 1.308522 2.050048 0.000000 15 H 3.634615 2.101990 3.034698 1.071659 0.000000 16 H 4.121432 2.086216 2.383023 1.075000 1.804542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616649 0.455130 -0.190642 2 1 0 -3.116624 1.273112 -0.676128 3 1 0 -3.271704 -0.286798 0.234215 4 6 0 -1.315096 0.368859 -0.127519 5 1 0 -0.707069 1.137974 -0.573125 6 6 0 -0.526940 -0.728401 0.548446 7 1 0 -0.236177 -0.406281 1.547479 8 1 0 -1.158352 -1.608470 0.674855 9 6 0 0.755718 -1.102020 -0.227591 10 1 0 0.458587 -1.323432 -1.255868 11 1 0 1.169792 -2.032458 0.167275 12 6 0 1.856722 -0.065829 -0.289100 13 1 0 2.703512 -0.385742 -0.875901 14 6 0 1.897801 1.125159 0.251355 15 1 0 1.104893 1.538368 0.842123 16 1 0 2.743804 1.776339 0.125389 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0982105 2.0101031 1.7091107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1807656693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687259563 A.U. after 13 cycles Convg = 0.3110D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011392063 -0.003085100 -0.012852232 2 1 -0.001375261 0.000216861 0.001824665 3 1 -0.001956700 0.000445074 0.001156955 4 6 -0.009365950 0.001311376 0.014167390 5 1 0.002162468 -0.000786137 -0.002032720 6 6 -0.002345666 0.008037046 -0.001803768 7 1 0.001340644 -0.000735729 -0.000277064 8 1 -0.001039788 -0.000571656 0.004648170 9 6 0.002144815 -0.010927092 -0.005773483 10 1 -0.002423906 0.002274663 0.000436510 11 1 0.003675207 0.001960857 0.002157804 12 6 -0.008272986 -0.007575280 -0.003353335 13 1 0.000367727 0.000448053 -0.000625376 14 6 0.007833020 0.010036782 0.006246477 15 1 -0.000180591 0.000552344 -0.002919847 16 1 -0.001955096 -0.001602060 -0.001000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.014167390 RMS 0.005121882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012619664 RMS 0.002851156 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.26D-04 DEPred=-2.29D-03 R= 1.86D-01 Trust test= 1.86D-01 RLast= 6.60D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00244 0.01072 0.01269 0.01418 Eigenvalues --- 0.02680 0.02681 0.02686 0.02747 0.03682 Eigenvalues --- 0.05090 0.05259 0.05969 0.09223 0.10128 Eigenvalues --- 0.13001 0.13685 0.15205 0.15990 0.16000 Eigenvalues --- 0.16048 0.16089 0.16348 0.21458 0.21491 Eigenvalues --- 0.22066 0.27419 0.28453 0.28679 0.36376 Eigenvalues --- 0.36950 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37595 0.53849 Eigenvalues --- 0.55915 1.80883 RFO step: Lambda=-2.00107301D-03 EMin= 1.81586049D-03 Quartic linear search produced a step of -0.42550. Iteration 1 RMS(Cart)= 0.09285330 RMS(Int)= 0.00400170 Iteration 2 RMS(Cart)= 0.00652163 RMS(Int)= 0.00007894 Iteration 3 RMS(Cart)= 0.00002322 RMS(Int)= 0.00007734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00066 -0.00090 -0.00081 -0.00171 2.02899 R2 2.03535 -0.00100 -0.00156 -0.00119 -0.00275 2.03260 R3 2.46786 0.01262 0.00737 0.01276 0.02013 2.48799 R4 2.03512 -0.00169 0.00091 -0.00255 -0.00163 2.03349 R5 2.85474 0.00196 0.00555 0.00041 0.00596 2.86070 R6 2.05830 -0.00090 -0.00311 -0.00113 -0.00424 2.05406 R7 2.06074 -0.00429 -0.00300 -0.00868 -0.01168 2.04906 R8 2.91963 -0.00125 -0.00500 0.00299 -0.00201 2.91762 R9 2.06548 -0.00267 -0.00435 -0.00257 -0.00693 2.05856 R10 2.06412 -0.00393 -0.00365 -0.00678 -0.01044 2.05368 R11 2.85948 -0.00097 -0.00242 0.00262 0.00020 2.85968 R12 2.03857 -0.00079 -0.00107 -0.00232 -0.00339 2.03518 R13 2.47275 0.01021 0.00547 0.01303 0.01849 2.49124 R14 2.02514 0.00130 0.00427 -0.00055 0.00372 2.02887 R15 2.03146 -0.00090 -0.00093 -0.00176 -0.00269 2.02876 A1 2.00379 0.00290 0.01026 0.00755 0.01781 2.02160 A2 2.13628 -0.00156 -0.00443 -0.00460 -0.00902 2.12726 A3 2.14311 -0.00135 -0.00583 -0.00295 -0.00878 2.13432 A4 2.08922 0.00045 -0.00156 0.00546 0.00389 2.09311 A5 2.20135 -0.00604 -0.01273 -0.00622 -0.01897 2.18238 A6 1.99250 0.00560 0.01434 0.00088 0.01520 2.00770 A7 1.91228 -0.00020 0.00448 0.00069 0.00527 1.91755 A8 1.91343 -0.00024 -0.00527 0.00736 0.00183 1.91526 A9 1.96495 0.00110 -0.00268 -0.01539 -0.01812 1.94683 A10 1.86180 0.00053 0.00565 -0.00271 0.00299 1.86480 A11 1.88662 0.00163 0.00643 0.02058 0.02711 1.91373 A12 1.92171 -0.00281 -0.00815 -0.00970 -0.01791 1.90381 A13 1.87113 0.00248 0.01472 0.01373 0.02825 1.89938 A14 1.91679 0.00078 -0.00382 0.00029 -0.00362 1.91317 A15 2.04753 -0.00443 -0.02812 -0.00459 -0.03273 2.01481 A16 1.84481 -0.00034 0.00308 0.00619 0.00930 1.85411 A17 1.87368 0.00223 0.01512 -0.00478 0.01036 1.88404 A18 1.89883 -0.00028 0.00183 -0.00930 -0.00726 1.89157 A19 1.97163 0.00213 0.01364 0.00963 0.02317 1.99480 A20 2.25148 -0.00474 -0.02342 -0.01463 -0.03814 2.21334 A21 2.06002 0.00262 0.00980 0.00520 0.01489 2.07492 A22 2.15965 -0.00151 -0.00648 -0.00788 -0.01435 2.14530 A23 2.12662 -0.00182 -0.00516 -0.00160 -0.00674 2.11989 A24 1.99688 0.00334 0.01162 0.00948 0.02112 2.01800 D1 0.00054 -0.00036 -0.00532 -0.00189 -0.00722 -0.00668 D2 3.12492 0.00031 0.00297 0.00690 0.00989 3.13480 D3 3.13746 -0.00029 -0.00361 -0.00295 -0.00658 3.13087 D4 -0.02135 0.00037 0.00467 0.00583 0.01052 -0.01083 D5 -1.69384 0.00015 0.05066 -0.11638 -0.06572 -1.75956 D6 0.34380 0.00054 0.05701 -0.11500 -0.05795 0.28585 D7 2.48937 -0.00249 0.04115 -0.13282 -0.09168 2.39769 D8 1.43137 0.00075 0.05856 -0.10797 -0.04943 1.38193 D9 -2.81419 0.00114 0.06491 -0.10659 -0.04166 -2.85585 D10 -0.66862 -0.00189 0.04905 -0.12441 -0.07539 -0.74401 D11 -0.92719 0.00173 0.05114 0.00300 0.05409 -0.87310 D12 -2.92347 0.00041 0.04147 -0.01179 0.02948 -2.89399 D13 1.18041 0.00364 0.06290 0.00446 0.06730 1.24772 D14 -3.04188 0.00017 0.04277 -0.00219 0.04064 -3.00125 D15 1.24502 -0.00115 0.03310 -0.01698 0.01603 1.26105 D16 -0.93428 0.00208 0.05453 -0.00073 0.05385 -0.88043 D17 1.21374 0.00014 0.03689 -0.00537 0.03166 1.24540 D18 -0.78255 -0.00118 0.02722 -0.02016 0.00706 -0.77549 D19 -2.96185 0.00206 0.04864 -0.00391 0.04488 -2.91697 D20 -3.10630 -0.00108 -0.09552 0.18576 0.09023 -3.01607 D21 0.02413 -0.00005 -0.08853 0.20778 0.11926 0.14339 D22 -1.00003 0.00096 -0.08402 0.19691 0.11301 -0.88702 D23 2.13040 0.00199 -0.07703 0.21893 0.14205 2.27245 D24 0.98864 0.00157 -0.07139 0.19710 0.12556 1.11420 D25 -2.16412 0.00260 -0.06440 0.21912 0.15459 -2.00953 D26 0.00034 0.00047 0.00630 -0.01598 -0.00967 -0.00932 D27 -3.13220 -0.00084 -0.00339 -0.01627 -0.01965 3.13134 D28 3.13029 0.00154 0.01360 0.00700 0.02058 -3.13231 D29 -0.00226 0.00023 0.00390 0.00672 0.01060 0.00834 Item Value Threshold Converged? Maximum Force 0.012620 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.298921 0.001800 NO RMS Displacement 0.094030 0.001200 NO Predicted change in Energy=-1.850749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.018079 1.359828 0.675640 2 1 0 5.979226 1.024050 1.016633 3 1 0 4.919628 1.497872 -0.386516 4 6 0 4.023580 1.583104 1.509024 5 1 0 4.161195 1.423137 2.564208 6 6 0 2.645269 2.064221 1.108487 7 1 0 2.556191 3.130520 1.299694 8 1 0 2.503579 1.923183 0.042763 9 6 0 1.536600 1.305876 1.869748 10 1 0 1.722072 0.235658 1.786696 11 1 0 0.577264 1.485922 1.391928 12 6 0 1.408772 1.644341 3.339139 13 1 0 0.715975 1.020899 3.878785 14 6 0 2.032622 2.609817 3.984588 15 1 0 2.729343 3.274088 3.509188 16 1 0 1.869743 2.779902 5.032015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073698 0.000000 3 H 1.075605 1.821011 0.000000 4 C 1.316589 2.092735 2.098390 0.000000 5 H 2.074836 2.420640 3.047554 1.076077 0.000000 6 C 2.512717 3.493660 2.780017 1.513818 2.197304 7 H 3.096075 4.029206 3.330867 2.142789 2.662741 8 H 2.653415 3.719809 2.490474 2.139154 3.058664 9 C 3.680964 4.532566 4.070930 2.528250 2.717448 10 H 3.655389 4.397490 4.066990 2.681353 2.822049 11 H 4.499978 5.434644 4.692455 3.449674 3.771305 12 C 4.494693 5.164092 5.121335 3.192224 2.867975 13 H 5.374301 5.991138 6.007579 4.107566 3.709374 14 C 4.628666 5.186433 5.355163 3.338633 2.820729 15 H 4.114814 4.673033 4.809242 2.921495 2.523729 16 H 5.559373 6.007842 6.348692 4.299164 3.630652 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.084314 1.743647 0.000000 9 C 1.543940 2.166530 2.157311 0.000000 10 H 2.157754 3.051746 2.549471 1.089342 0.000000 11 H 2.165967 2.574754 2.392098 1.086763 1.740571 12 C 2.584769 2.772117 3.484602 1.513278 2.119581 13 H 3.533447 3.806390 4.327206 2.188806 2.450647 14 C 2.990813 2.784585 4.028802 2.533545 3.250200 15 H 2.689649 2.220914 3.727199 2.825643 3.635056 16 H 4.062968 3.811085 5.101799 3.504807 4.126389 11 12 13 14 15 11 H 0.000000 12 C 2.123236 0.000000 13 H 2.533761 1.076971 0.000000 14 C 3.178536 1.318308 2.066256 0.000000 15 H 3.508813 2.104495 3.044193 1.073629 0.000000 16 H 4.073710 2.089934 2.399003 1.073575 1.817177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628861 0.412125 -0.204993 2 1 0 -3.158206 1.173090 -0.746797 3 1 0 -3.239544 -0.329585 0.278597 4 6 0 -1.313925 0.389826 -0.142923 5 1 0 -0.739673 1.145766 -0.649608 6 6 0 -0.496459 -0.641548 0.605182 7 1 0 -0.164756 -0.231455 1.555595 8 1 0 -1.114055 -1.503144 0.833139 9 6 0 0.726780 -1.100824 -0.217316 10 1 0 0.394731 -1.374964 -1.217943 11 1 0 1.144032 -2.002965 0.222109 12 6 0 1.836098 -0.081083 -0.357153 13 1 0 2.623147 -0.372314 -1.032138 14 6 0 1.927526 1.077184 0.265738 15 1 0 1.185353 1.427586 0.957893 16 1 0 2.762020 1.733904 0.107939 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2709422 1.9911978 1.7329700 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4509280166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689028940 A.U. after 12 cycles Convg = 0.9659D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482356 -0.000721334 -0.000998689 2 1 -0.000373422 -0.000050558 0.000625146 3 1 -0.000673630 0.000367529 0.000553868 4 6 0.000581791 0.000487617 0.000479141 5 1 0.001164583 0.000303922 -0.001178159 6 6 0.000512548 -0.000223333 -0.000042845 7 1 -0.000729869 -0.000997594 0.000327663 8 1 0.000618995 -0.000378400 -0.000092357 9 6 0.000694240 -0.003223448 -0.000139677 10 1 -0.000032474 0.001665997 -0.001242954 11 1 -0.000305290 0.001044228 -0.000042037 12 6 0.000473889 0.003295109 0.001561864 13 1 0.000529141 -0.000066086 0.000176724 14 6 -0.000686269 -0.000252573 -0.000099733 15 1 -0.000561459 -0.000797757 0.000245332 16 1 -0.000730418 -0.000453320 -0.000133286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295109 RMS 0.000933804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003199960 RMS 0.001082472 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.77D-03 DEPred=-1.85D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 1.4270D+00 1.1507D+00 Trust test= 9.56D-01 RLast= 3.84D-01 DXMaxT set to 1.15D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00251 0.01129 0.01265 0.01518 Eigenvalues --- 0.02678 0.02681 0.02684 0.02779 0.03828 Eigenvalues --- 0.05037 0.05282 0.05946 0.09058 0.09989 Eigenvalues --- 0.12881 0.13554 0.13989 0.15990 0.16000 Eigenvalues --- 0.16037 0.16086 0.16243 0.20466 0.21527 Eigenvalues --- 0.22002 0.27457 0.28479 0.28727 0.36180 Eigenvalues --- 0.36792 0.37216 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37773 0.53908 Eigenvalues --- 0.57979 1.83633 RFO step: Lambda=-7.50324578D-04 EMin= 1.86301035D-03 Quartic linear search produced a step of 0.05744. Iteration 1 RMS(Cart)= 0.09559543 RMS(Int)= 0.00435516 Iteration 2 RMS(Cart)= 0.00643336 RMS(Int)= 0.00002397 Iteration 3 RMS(Cart)= 0.00001699 RMS(Int)= 0.00001840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 -0.00012 -0.00010 -0.00025 -0.00035 2.02864 R2 2.03260 -0.00044 -0.00016 -0.00102 -0.00118 2.03142 R3 2.48799 -0.00120 0.00116 -0.00206 -0.00090 2.48709 R4 2.03349 -0.00105 -0.00009 -0.00263 -0.00272 2.03077 R5 2.86070 -0.00006 0.00034 -0.00156 -0.00122 2.85948 R6 2.05406 -0.00086 -0.00024 -0.00175 -0.00199 2.05207 R7 2.04906 0.00006 -0.00067 0.00030 -0.00037 2.04869 R8 2.91762 0.00001 -0.00012 -0.00152 -0.00163 2.91599 R9 2.05856 -0.00155 -0.00040 -0.00387 -0.00427 2.05429 R10 2.05368 0.00046 -0.00060 0.00150 0.00090 2.05458 R11 2.85968 0.00217 0.00001 0.00465 0.00466 2.86434 R12 2.03518 -0.00021 -0.00019 -0.00029 -0.00048 2.03470 R13 2.49124 -0.00203 0.00106 -0.00386 -0.00280 2.48844 R14 2.02887 -0.00097 0.00021 -0.00195 -0.00174 2.02713 R15 2.02876 -0.00009 -0.00015 -0.00017 -0.00032 2.02844 A1 2.02160 0.00103 0.00102 0.00539 0.00641 2.02801 A2 2.12726 -0.00041 -0.00052 -0.00224 -0.00276 2.12450 A3 2.13432 -0.00062 -0.00050 -0.00315 -0.00365 2.13067 A4 2.09311 -0.00022 0.00022 -0.00185 -0.00163 2.09148 A5 2.18238 -0.00203 -0.00109 -0.00800 -0.00910 2.17328 A6 2.00770 0.00224 0.00087 0.00985 0.01072 2.01841 A7 1.91755 -0.00010 0.00030 0.00298 0.00328 1.92083 A8 1.91526 -0.00176 0.00011 -0.00738 -0.00727 1.90799 A9 1.94683 0.00320 -0.00104 0.01189 0.01083 1.95767 A10 1.86480 0.00068 0.00017 0.00257 0.00274 1.86753 A11 1.91373 -0.00137 0.00156 -0.00456 -0.00304 1.91069 A12 1.90381 -0.00078 -0.00103 -0.00601 -0.00703 1.89678 A13 1.89938 -0.00179 0.00162 -0.00579 -0.00423 1.89515 A14 1.91317 -0.00092 -0.00021 -0.00928 -0.00954 1.90362 A15 2.01481 0.00299 -0.00188 0.00721 0.00529 2.02009 A16 1.85411 0.00061 0.00053 0.00368 0.00421 1.85832 A17 1.88404 0.00057 0.00060 0.01249 0.01310 1.89714 A18 1.89157 -0.00159 -0.00042 -0.00814 -0.00858 1.88299 A19 1.99480 -0.00119 0.00133 -0.00401 -0.00269 1.99210 A20 2.21334 0.00282 -0.00219 0.00838 0.00618 2.21952 A21 2.07492 -0.00163 0.00086 -0.00443 -0.00358 2.07133 A22 2.14530 0.00022 -0.00082 -0.00024 -0.00106 2.14424 A23 2.11989 -0.00094 -0.00039 -0.00417 -0.00456 2.11533 A24 2.01800 0.00072 0.00121 0.00441 0.00562 2.02362 D1 -0.00668 0.00000 -0.00041 -0.00029 -0.00069 -0.00737 D2 3.13480 0.00017 0.00057 0.00534 0.00590 3.14070 D3 3.13087 0.00009 -0.00038 0.00285 0.00249 3.13336 D4 -0.01083 0.00026 0.00060 0.00848 0.00907 -0.00176 D5 -1.75956 -0.00025 -0.00377 -0.16416 -0.16792 -1.92748 D6 0.28585 -0.00052 -0.00333 -0.16364 -0.16697 0.11887 D7 2.39769 -0.00060 -0.00527 -0.16840 -0.17370 2.22399 D8 1.38193 -0.00008 -0.00284 -0.15877 -0.16159 1.22035 D9 -2.85585 -0.00035 -0.00239 -0.15826 -0.16064 -3.01649 D10 -0.74401 -0.00043 -0.00433 -0.16302 -0.16736 -0.91137 D11 -0.87310 0.00000 0.00311 -0.02155 -0.01842 -0.89153 D12 -2.89399 0.00078 0.00169 -0.01759 -0.01591 -2.90990 D13 1.24772 0.00144 0.00387 -0.00469 -0.00084 1.24687 D14 -3.00125 -0.00107 0.00233 -0.03011 -0.02775 -3.02900 D15 1.26105 -0.00029 0.00092 -0.02616 -0.02524 1.23581 D16 -0.88043 0.00036 0.00309 -0.01325 -0.01017 -0.89061 D17 1.24540 -0.00067 0.00182 -0.02717 -0.02534 1.22006 D18 -0.77549 0.00011 0.00041 -0.02322 -0.02282 -0.79831 D19 -2.91697 0.00077 0.00258 -0.01031 -0.00775 -2.92473 D20 -3.01607 0.00006 0.00518 0.05128 0.05644 -2.95963 D21 0.14339 0.00018 0.00685 0.05528 0.06211 0.20550 D22 -0.88702 0.00019 0.00649 0.05820 0.06473 -0.82229 D23 2.27245 0.00032 0.00816 0.06219 0.07039 2.34284 D24 1.11420 0.00039 0.00721 0.06478 0.07197 1.18617 D25 -2.00953 0.00052 0.00888 0.06878 0.07764 -1.93189 D26 -0.00932 -0.00018 -0.00056 -0.01175 -0.01230 -0.02163 D27 3.13134 -0.00031 -0.00113 -0.01253 -0.01365 3.11768 D28 -3.13231 -0.00005 0.00118 -0.00760 -0.00642 -3.13874 D29 0.00834 -0.00019 0.00061 -0.00838 -0.00777 0.00057 Item Value Threshold Converged? Maximum Force 0.003200 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.390281 0.001800 NO RMS Displacement 0.095242 0.001200 NO Predicted change in Energy=-4.599210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.990740 1.282004 0.653325 2 1 0 5.962206 0.960379 0.977728 3 1 0 4.824044 1.291345 -0.408612 4 6 0 4.059218 1.642656 1.510265 5 1 0 4.262476 1.612236 2.565068 6 6 0 2.671760 2.106622 1.123759 7 1 0 2.561776 3.166497 1.332952 8 1 0 2.535191 1.978428 0.055943 9 6 0 1.568198 1.319489 1.861092 10 1 0 1.758696 0.256508 1.736472 11 1 0 0.611211 1.519084 1.385247 12 6 0 1.423686 1.617120 3.340285 13 1 0 0.775673 0.936063 3.865219 14 6 0 1.975570 2.607417 4.010188 15 1 0 2.629042 3.325576 3.554194 16 1 0 1.789651 2.740997 5.058896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.074982 1.823976 0.000000 4 C 1.316111 2.090564 2.095345 0.000000 5 H 2.072240 2.415294 3.043206 1.074638 0.000000 6 C 2.505787 3.487439 2.764990 1.513173 2.202763 7 H 3.148503 4.068915 3.415714 2.143797 2.612703 8 H 2.621372 3.691956 2.434491 2.133179 3.068113 9 C 3.629586 4.496287 3.968990 2.536276 2.800074 10 H 3.559629 4.329044 3.881834 2.695363 2.965381 11 H 4.446592 5.395495 4.584513 3.452485 3.838279 12 C 4.478384 5.158599 5.071764 3.208684 2.942739 13 H 5.310623 5.936187 5.897556 4.102042 3.782248 14 C 4.702818 5.272743 5.419562 3.394403 2.882481 15 H 4.262493 4.831389 4.965880 3.009198 2.565543 16 H 5.637791 6.102192 6.418932 4.353168 3.688922 6 7 8 9 10 6 C 0.000000 7 H 1.085907 0.000000 8 H 1.084120 1.744411 0.000000 9 C 1.543077 2.162768 2.151241 0.000000 10 H 2.152214 3.045621 2.528267 1.087083 0.000000 11 H 2.158573 2.553705 2.383222 1.087239 1.741889 12 C 2.590422 2.779425 3.486099 1.515744 2.129721 13 H 3.532839 3.818033 4.323542 2.188981 2.441248 14 C 3.011138 2.797106 4.042878 2.538370 3.277742 15 H 2.719318 2.227947 3.749850 2.831319 3.671620 16 H 4.082383 3.828823 5.115358 3.506520 4.148753 11 12 13 14 15 11 H 0.000000 12 C 2.119410 0.000000 13 H 2.552885 1.076715 0.000000 14 C 3.152183 1.316827 2.062569 0.000000 15 H 3.469782 2.101776 3.039981 1.072711 0.000000 16 H 4.046912 2.085823 2.389729 1.073405 1.819461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629263 0.389098 -0.247448 2 1 0 -3.168329 1.157555 -0.768322 3 1 0 -3.215214 -0.429864 0.128780 4 6 0 -1.325008 0.449469 -0.081851 5 1 0 -0.773544 1.281578 -0.479757 6 6 0 -0.503163 -0.595248 0.641219 7 1 0 -0.131777 -0.193303 1.579146 8 1 0 -1.134689 -1.441486 0.886923 9 6 0 0.683017 -1.094581 -0.210093 10 1 0 0.308836 -1.386812 -1.188019 11 1 0 1.092958 -1.993215 0.244324 12 6 0 1.818776 -0.108776 -0.399085 13 1 0 2.545461 -0.409921 -1.134311 14 6 0 2.004293 1.024354 0.245611 15 1 0 1.324951 1.387016 0.992390 16 1 0 2.859436 1.642550 0.048730 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3753206 1.9611218 1.7274959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1815143698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689538435 A.U. after 12 cycles Convg = 0.8576D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022376 -0.000519818 -0.000331943 2 1 -0.000059076 -0.000121090 0.000047272 3 1 -0.000094733 0.000199850 0.000140568 4 6 -0.001084276 0.000829688 -0.000055275 5 1 0.000321145 0.000058652 0.000007802 6 6 0.001206827 0.000161626 -0.000315123 7 1 -0.000115633 -0.000210962 0.000080742 8 1 0.000405954 0.000038020 -0.000351707 9 6 0.000272341 -0.001313614 0.000813435 10 1 -0.000203836 0.000650036 0.000044643 11 1 -0.000392864 0.000220346 -0.000142339 12 6 0.000094149 0.000032319 -0.000052529 13 1 -0.000049816 -0.000000250 0.000096713 14 6 -0.000137487 0.000003494 -0.000095521 15 1 -0.000089014 0.000066158 0.000135608 16 1 -0.000051306 -0.000094453 -0.000022346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313614 RMS 0.000398587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001047355 RMS 0.000298763 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.09D-04 DEPred=-4.60D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.9353D+00 1.3368D+00 Trust test= 1.11D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00249 0.01084 0.01260 0.01539 Eigenvalues --- 0.02660 0.02681 0.02691 0.02803 0.03801 Eigenvalues --- 0.05052 0.05293 0.05924 0.09167 0.10072 Eigenvalues --- 0.12931 0.13582 0.13876 0.15992 0.15999 Eigenvalues --- 0.16051 0.16093 0.16241 0.20448 0.21808 Eigenvalues --- 0.22013 0.27394 0.28492 0.29228 0.36204 Eigenvalues --- 0.36705 0.37160 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37256 0.37677 0.53883 Eigenvalues --- 0.58055 1.81528 RFO step: Lambda=-6.36977226D-05 EMin= 1.63753797D-03 Quartic linear search produced a step of 0.38215. Iteration 1 RMS(Cart)= 0.05844522 RMS(Int)= 0.00145555 Iteration 2 RMS(Cart)= 0.00225938 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 -0.00013 0.00014 0.00001 2.02865 R2 2.03142 -0.00012 -0.00045 0.00002 -0.00043 2.03099 R3 2.48709 0.00009 -0.00035 0.00079 0.00045 2.48754 R4 2.03077 0.00007 -0.00104 0.00111 0.00007 2.03085 R5 2.85948 -0.00105 -0.00047 -0.00556 -0.00602 2.85346 R6 2.05207 -0.00018 -0.00076 0.00023 -0.00053 2.05154 R7 2.04869 0.00029 -0.00014 0.00107 0.00093 2.04962 R8 2.91599 0.00099 -0.00062 0.00502 0.00439 2.92039 R9 2.05429 -0.00068 -0.00163 -0.00098 -0.00261 2.05168 R10 2.05458 0.00045 0.00034 0.00142 0.00176 2.05635 R11 2.86434 0.00008 0.00178 -0.00191 -0.00013 2.86421 R12 2.03470 0.00008 -0.00018 0.00049 0.00031 2.03500 R13 2.48844 -0.00013 -0.00107 0.00089 -0.00018 2.48826 R14 2.02713 -0.00007 -0.00066 0.00034 -0.00033 2.02680 R15 2.02844 -0.00002 -0.00012 0.00002 -0.00010 2.02834 A1 2.02801 0.00015 0.00245 -0.00145 0.00100 2.02902 A2 2.12450 0.00006 -0.00105 0.00158 0.00052 2.12503 A3 2.13067 -0.00021 -0.00140 -0.00013 -0.00152 2.12914 A4 2.09148 0.00002 -0.00062 0.00074 0.00007 2.09154 A5 2.17328 -0.00059 -0.00348 0.00015 -0.00337 2.16991 A6 2.01841 0.00058 0.00410 -0.00097 0.00308 2.02149 A7 1.92083 0.00018 0.00125 0.00033 0.00158 1.92241 A8 1.90799 -0.00036 -0.00278 -0.00070 -0.00347 1.90452 A9 1.95767 -0.00003 0.00414 -0.00577 -0.00163 1.95604 A10 1.86753 0.00001 0.00105 -0.00046 0.00058 1.86811 A11 1.91069 -0.00006 -0.00116 0.00221 0.00103 1.91173 A12 1.89678 0.00026 -0.00269 0.00468 0.00200 1.89877 A13 1.89515 -0.00025 -0.00162 0.00076 -0.00089 1.89426 A14 1.90362 -0.00021 -0.00365 0.00196 -0.00170 1.90193 A15 2.02009 0.00086 0.00202 0.00277 0.00478 2.02487 A16 1.85832 0.00012 0.00161 -0.00104 0.00057 1.85889 A17 1.89714 -0.00019 0.00501 -0.00541 -0.00041 1.89673 A18 1.88299 -0.00037 -0.00328 0.00064 -0.00264 1.88035 A19 1.99210 -0.00018 -0.00103 0.00009 -0.00095 1.99115 A20 2.21952 0.00052 0.00236 0.00008 0.00243 2.22195 A21 2.07133 -0.00034 -0.00137 -0.00031 -0.00169 2.06964 A22 2.14424 0.00026 -0.00041 0.00200 0.00159 2.14583 A23 2.11533 -0.00024 -0.00174 0.00033 -0.00141 2.11392 A24 2.02362 -0.00002 0.00215 -0.00233 -0.00018 2.02343 D1 -0.00737 0.00003 -0.00026 -0.00240 -0.00265 -0.01002 D2 3.14070 0.00021 0.00225 0.01290 0.01514 -3.12735 D3 3.13336 0.00004 0.00095 -0.00291 -0.00195 3.13141 D4 -0.00176 0.00022 0.00347 0.01239 0.01584 0.01409 D5 -1.92748 -0.00020 -0.06417 -0.04055 -0.10472 -2.03220 D6 0.11887 -0.00030 -0.06381 -0.04133 -0.10515 0.01373 D7 2.22399 -0.00024 -0.06638 -0.03965 -0.10604 2.11795 D8 1.22035 -0.00003 -0.06175 -0.02583 -0.08756 1.13278 D9 -3.01649 -0.00013 -0.06139 -0.02661 -0.08799 -3.10448 D10 -0.91137 -0.00006 -0.06396 -0.02493 -0.08889 -1.00026 D11 -0.89153 0.00010 -0.00704 0.00392 -0.00312 -0.89464 D12 -2.90990 0.00021 -0.00608 0.00368 -0.00240 -2.91229 D13 1.24687 0.00026 -0.00032 -0.00065 -0.00097 1.24590 D14 -3.02900 -0.00008 -0.01061 0.00584 -0.00476 -3.03376 D15 1.23581 0.00003 -0.00964 0.00561 -0.00404 1.23177 D16 -0.89061 0.00008 -0.00389 0.00127 -0.00261 -0.89322 D17 1.22006 -0.00020 -0.00968 0.00253 -0.00716 1.21291 D18 -0.79831 -0.00009 -0.00872 0.00229 -0.00644 -0.80475 D19 -2.92473 -0.00004 -0.00296 -0.00204 -0.00501 -2.92974 D20 -2.95963 0.00001 0.02157 0.01645 0.03800 -2.92163 D21 0.20550 0.00010 0.02373 0.02338 0.04710 0.25260 D22 -0.82229 0.00014 0.02474 0.01515 0.03990 -0.78239 D23 2.34284 0.00022 0.02690 0.02208 0.04900 2.39184 D24 1.18617 -0.00001 0.02750 0.01148 0.03898 1.22515 D25 -1.93189 0.00007 0.02967 0.01841 0.04808 -1.88381 D26 -0.02163 0.00003 -0.00470 0.00059 -0.00411 -0.02574 D27 3.11768 -0.00003 -0.00522 -0.00050 -0.00571 3.11197 D28 -3.13874 0.00011 -0.00246 0.00780 0.00534 -3.13340 D29 0.00057 0.00005 -0.00297 0.00671 0.00374 0.00431 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.221860 0.001800 NO RMS Displacement 0.058427 0.001200 NO Predicted change in Energy=-8.900197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.968739 1.233047 0.648207 2 1 0 5.940978 0.905757 0.964536 3 1 0 4.766818 1.173941 -0.405750 4 6 0 4.075745 1.681055 1.505307 5 1 0 4.311198 1.716485 2.553276 6 6 0 2.687351 2.138772 1.127269 7 1 0 2.567986 3.194491 1.350411 8 1 0 2.554250 2.023181 0.057079 9 6 0 1.590628 1.329459 1.855607 10 1 0 1.789333 0.271825 1.711814 11 1 0 0.630679 1.530575 1.384260 12 6 0 1.441469 1.597836 3.339858 13 1 0 0.828982 0.878804 3.857078 14 6 0 1.941348 2.606638 4.022663 15 1 0 2.553584 3.366220 3.577083 16 1 0 1.750052 2.714334 5.073323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073514 0.000000 3 H 1.074752 1.824352 0.000000 4 C 1.316347 2.091080 2.094490 0.000000 5 H 2.072525 2.416105 3.042660 1.074678 0.000000 6 C 2.500913 3.483231 2.757758 1.509985 2.201977 7 H 3.178674 4.094421 3.464331 2.141919 2.582668 8 H 2.608351 3.679951 2.414720 2.128229 3.067886 9 C 3.588697 4.460839 3.902065 2.534193 2.835142 10 H 3.487668 4.265730 3.763417 2.693744 3.025708 11 H 4.410108 5.363379 4.520947 3.450474 3.866184 12 C 4.451931 5.134853 5.026651 3.211217 2.977941 13 H 5.249755 5.873673 5.810798 4.088509 3.811488 14 C 4.736961 5.314337 5.444882 3.427745 2.927056 15 H 4.354504 4.934948 5.056426 3.073924 2.618971 16 H 5.668845 6.141412 6.441578 4.382607 3.729049 6 7 8 9 10 6 C 0.000000 7 H 1.085626 0.000000 8 H 1.084612 1.744954 0.000000 9 C 1.545401 2.165362 2.155115 0.000000 10 H 2.152584 3.046127 2.527942 1.085703 0.000000 11 H 2.160057 2.554000 2.388345 1.088171 1.741901 12 C 2.596225 2.788592 3.492254 1.515676 2.128343 13 H 3.534532 3.830133 4.327371 2.188397 2.427521 14 C 3.026339 2.806986 4.054864 2.539748 3.288538 15 H 2.743376 2.233330 3.767516 2.835341 3.693046 16 H 4.096480 3.841828 5.127098 3.506706 4.155375 11 12 13 14 15 11 H 0.000000 12 C 2.118081 0.000000 13 H 2.564949 1.076877 0.000000 14 C 3.136389 1.316732 2.061598 0.000000 15 H 3.446103 2.102441 3.039718 1.072538 0.000000 16 H 4.032799 2.084872 2.386795 1.073350 1.819163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620338 0.378458 -0.278192 2 1 0 -3.161335 1.144935 -0.799986 3 1 0 -3.191676 -0.474886 0.038776 4 6 0 -1.329503 0.480509 -0.041340 5 1 0 -0.790048 1.345185 -0.382303 6 6 0 -0.508833 -0.568348 0.670318 7 1 0 -0.113713 -0.167581 1.598677 8 1 0 -1.149444 -1.403542 0.931950 9 6 0 0.654221 -1.088032 -0.204610 10 1 0 0.254678 -1.382977 -1.170075 11 1 0 1.063110 -1.988677 0.249004 12 6 0 1.800788 -0.122323 -0.428362 13 1 0 2.484500 -0.424007 -1.203726 14 6 0 2.049225 0.988615 0.233362 15 1 0 1.419963 1.350371 1.022983 16 1 0 2.910605 1.587911 0.007642 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4075123 1.9484692 1.7319516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0934372736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689606366 A.U. after 11 cycles Convg = 0.2814D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141768 -0.000040879 0.000176607 2 1 -0.000007199 0.000042861 -0.000023955 3 1 -0.000016296 0.000090987 -0.000044894 4 6 -0.000121151 -0.000706680 0.000363596 5 1 0.000246435 0.000191213 0.000044930 6 6 0.000162221 0.000769499 -0.000218851 7 1 -0.000243299 -0.000109106 0.000017041 8 1 -0.000312050 -0.000090503 0.000131327 9 6 -0.000271166 -0.000361643 -0.000021130 10 1 0.000094266 0.000037987 -0.000189369 11 1 0.000081715 0.000021132 -0.000059796 12 6 -0.000097293 0.000345958 0.000006216 13 1 0.000150544 -0.000054510 0.000033969 14 6 -0.000020494 -0.000186649 -0.000134853 15 1 0.000187483 0.000058450 -0.000120800 16 1 0.000024516 -0.000008117 0.000039963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769499 RMS 0.000214020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001015842 RMS 0.000217542 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.79D-05 DEPred=-8.90D-05 R= 7.63D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.2482D+00 7.8797D-01 Trust test= 7.63D-01 RLast= 2.63D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00192 0.00248 0.01152 0.01260 0.01559 Eigenvalues --- 0.02634 0.02686 0.02690 0.02810 0.03791 Eigenvalues --- 0.05043 0.05287 0.05937 0.09353 0.10173 Eigenvalues --- 0.12921 0.13605 0.13796 0.15966 0.15999 Eigenvalues --- 0.16052 0.16098 0.16237 0.20452 0.21776 Eigenvalues --- 0.22025 0.27552 0.28723 0.29624 0.36208 Eigenvalues --- 0.36655 0.37162 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37254 0.37269 0.37646 0.53871 Eigenvalues --- 0.58054 1.84273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.01091899D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86121 0.13879 Iteration 1 RMS(Cart)= 0.00452074 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02865 -0.00003 0.00000 -0.00010 -0.00010 2.02855 R2 2.03099 0.00004 0.00006 -0.00005 0.00001 2.03100 R3 2.48754 -0.00002 -0.00006 0.00026 0.00020 2.48773 R4 2.03085 0.00010 -0.00001 0.00002 0.00001 2.03086 R5 2.85346 0.00048 0.00084 0.00081 0.00165 2.85511 R6 2.05154 -0.00008 0.00007 -0.00046 -0.00039 2.05115 R7 2.04962 -0.00008 -0.00013 -0.00012 -0.00025 2.04937 R8 2.92039 -0.00024 -0.00061 0.00056 -0.00005 2.92033 R9 2.05168 0.00001 0.00036 -0.00065 -0.00029 2.05139 R10 2.05635 -0.00004 -0.00024 0.00008 -0.00016 2.05618 R11 2.86421 -0.00017 0.00002 0.00043 0.00044 2.86466 R12 2.03500 -0.00003 -0.00004 -0.00010 -0.00014 2.03486 R13 2.48826 -0.00014 0.00002 -0.00004 -0.00002 2.48825 R14 2.02680 0.00020 0.00005 0.00007 0.00012 2.02692 R15 2.02834 0.00003 0.00001 0.00003 0.00004 2.02838 A1 2.02902 0.00002 -0.00014 0.00075 0.00061 2.02963 A2 2.12503 0.00004 -0.00007 0.00016 0.00008 2.12511 A3 2.12914 -0.00006 0.00021 -0.00091 -0.00070 2.12845 A4 2.09154 -0.00018 -0.00001 -0.00123 -0.00125 2.09030 A5 2.16991 0.00007 0.00047 -0.00105 -0.00059 2.16932 A6 2.02149 0.00012 -0.00043 0.00240 0.00197 2.02346 A7 1.92241 0.00025 -0.00022 0.00281 0.00259 1.92500 A8 1.90452 0.00043 0.00048 0.00051 0.00099 1.90551 A9 1.95604 -0.00051 0.00023 -0.00133 -0.00110 1.95494 A10 1.86811 -0.00002 -0.00008 0.00076 0.00068 1.86879 A11 1.91173 0.00001 -0.00014 -0.00087 -0.00101 1.91071 A12 1.89877 -0.00013 -0.00028 -0.00184 -0.00212 1.89666 A13 1.89426 0.00016 0.00012 -0.00058 -0.00046 1.89380 A14 1.90193 0.00019 0.00024 -0.00073 -0.00050 1.90143 A15 2.02487 -0.00102 -0.00066 -0.00152 -0.00218 2.02269 A16 1.85889 -0.00011 -0.00008 0.00054 0.00046 1.85935 A17 1.89673 0.00041 0.00006 0.00243 0.00249 1.89922 A18 1.88035 0.00043 0.00037 0.00004 0.00040 1.88075 A19 1.99115 0.00025 0.00013 0.00055 0.00067 1.99182 A20 2.22195 -0.00046 -0.00034 0.00001 -0.00033 2.22162 A21 2.06964 0.00021 0.00023 -0.00038 -0.00015 2.06949 A22 2.14583 -0.00009 -0.00022 0.00014 -0.00008 2.14575 A23 2.11392 0.00005 0.00020 -0.00053 -0.00033 2.11358 A24 2.02343 0.00004 0.00003 0.00039 0.00042 2.02385 D1 -0.01002 0.00005 0.00037 0.00302 0.00339 -0.00663 D2 -3.12735 -0.00011 -0.00210 -0.00273 -0.00483 -3.13217 D3 3.13141 0.00015 0.00027 0.00665 0.00692 3.13833 D4 0.01409 -0.00001 -0.00220 0.00090 -0.00130 0.01279 D5 -2.03220 -0.00012 0.01453 -0.01040 0.00414 -2.02806 D6 0.01373 0.00025 0.01459 -0.00754 0.00705 0.02078 D7 2.11795 0.00005 0.01472 -0.01036 0.00436 2.12231 D8 1.13278 -0.00027 0.01215 -0.01590 -0.00375 1.12903 D9 -3.10448 0.00010 0.01221 -0.01305 -0.00083 -3.10531 D10 -1.00026 -0.00010 0.01234 -0.01586 -0.00353 -1.00379 D11 -0.89464 -0.00007 0.00043 0.00344 0.00387 -0.89077 D12 -2.91229 -0.00013 0.00033 0.00351 0.00384 -2.90845 D13 1.24590 -0.00012 0.00014 0.00511 0.00524 1.25114 D14 -3.03376 -0.00004 0.00066 0.00138 0.00204 -3.03172 D15 1.23177 -0.00010 0.00056 0.00145 0.00201 1.23379 D16 -0.89322 -0.00010 0.00036 0.00305 0.00341 -0.88981 D17 1.21291 0.00005 0.00099 0.00199 0.00299 1.21589 D18 -0.80475 -0.00001 0.00089 0.00207 0.00296 -0.80179 D19 -2.92974 0.00000 0.00070 0.00366 0.00436 -2.92538 D20 -2.92163 0.00005 -0.00527 0.00261 -0.00267 -2.92429 D21 0.25260 -0.00009 -0.00654 -0.00419 -0.01073 0.24188 D22 -0.78239 -0.00014 -0.00554 0.00269 -0.00285 -0.78524 D23 2.39184 -0.00028 -0.00680 -0.00411 -0.01091 2.38093 D24 1.22515 0.00017 -0.00541 0.00458 -0.00083 1.22432 D25 -1.88381 0.00003 -0.00667 -0.00222 -0.00889 -1.89270 D26 -0.02574 -0.00001 0.00057 0.00242 0.00299 -0.02275 D27 3.11197 0.00010 0.00079 0.00452 0.00531 3.11728 D28 -3.13340 -0.00016 -0.00074 -0.00466 -0.00540 -3.13880 D29 0.00431 -0.00005 -0.00052 -0.00256 -0.00308 0.00123 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.016001 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-7.396811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.969034 1.234659 0.649144 2 1 0 5.942212 0.909481 0.964593 3 1 0 4.767842 1.181080 -0.405253 4 6 0 4.074510 1.677622 1.507431 5 1 0 4.312078 1.713350 2.554920 6 6 0 2.686185 2.137812 1.128654 7 1 0 2.565077 3.192914 1.352782 8 1 0 2.552056 2.022133 0.058738 9 6 0 1.589088 1.327491 1.855247 10 1 0 1.790132 0.270295 1.712648 11 1 0 0.630217 1.527017 1.381238 12 6 0 1.437326 1.600621 3.338607 13 1 0 0.823401 0.884118 3.857468 14 6 0 1.943910 2.606740 4.020411 15 1 0 2.562052 3.361235 3.574190 16 1 0 1.754020 2.715853 5.071204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073463 0.000000 3 H 1.074757 1.824661 0.000000 4 C 1.316452 2.091178 2.094189 0.000000 5 H 2.071887 2.415094 3.041982 1.074685 0.000000 6 C 2.501402 3.483880 2.757082 1.510858 2.204071 7 H 3.179446 4.095094 3.462707 2.144391 2.585780 8 H 2.609689 3.681266 2.415029 2.129616 3.069845 9 C 3.589893 4.462923 3.903303 2.533947 2.837799 10 H 3.488045 4.267073 3.765872 2.690923 3.025234 11 H 4.409849 5.363975 4.520085 3.449893 3.868896 12 C 4.454222 5.138834 5.028403 3.211522 2.981790 13 H 5.253808 5.879762 5.815290 4.089258 3.815119 14 C 4.732803 5.310850 5.440001 3.423125 2.924728 15 H 4.344166 4.924081 5.045251 3.064894 2.610944 16 H 5.664350 6.137441 6.436633 4.377565 3.725636 6 7 8 9 10 6 C 0.000000 7 H 1.085422 0.000000 8 H 1.084478 1.745121 0.000000 9 C 1.545374 2.164447 2.153434 0.000000 10 H 2.152111 3.044954 2.526833 1.085549 0.000000 11 H 2.159601 2.553372 2.384871 1.088086 1.742007 12 C 2.594632 2.784011 3.489675 1.515912 2.130254 13 H 3.533857 3.825889 4.325931 2.189006 2.431379 14 C 3.022107 2.801017 4.050489 2.539747 3.287613 15 H 2.737302 2.227778 3.761874 2.835055 3.689866 16 H 4.092281 3.835631 5.122785 3.506727 4.154751 11 12 13 14 15 11 H 0.000000 12 C 2.118522 0.000000 13 H 2.565610 1.076800 0.000000 14 C 3.139559 1.316723 2.061436 0.000000 15 H 3.450418 2.102443 3.039616 1.072602 0.000000 16 H 4.036349 2.084689 2.386307 1.073373 1.819473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620545 0.377313 -0.276649 2 1 0 -3.163384 1.143640 -0.796640 3 1 0 -3.190937 -0.474478 0.046167 4 6 0 -1.328624 0.478990 -0.045026 5 1 0 -0.791940 1.345235 -0.386403 6 6 0 -0.506918 -0.568246 0.669666 7 1 0 -0.110217 -0.167242 1.597010 8 1 0 -1.145699 -1.404494 0.931852 9 6 0 0.655469 -1.088975 -0.205478 10 1 0 0.255236 -1.382393 -1.170950 11 1 0 1.062565 -1.990460 0.247874 12 6 0 1.802997 -0.123059 -0.424963 13 1 0 2.489411 -0.423583 -1.198281 14 6 0 2.044458 0.991569 0.233110 15 1 0 1.409482 1.355113 1.017403 16 1 0 2.904458 1.593114 0.008005 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4050293 1.9505525 1.7325200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1158009867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689611068 A.U. after 9 cycles Convg = 0.4556D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058807 0.000156361 0.000135093 2 1 -0.000019657 -0.000076974 -0.000025654 3 1 0.000015775 -0.000098001 -0.000036358 4 6 0.000065520 0.000254477 -0.000088048 5 1 -0.000116282 -0.000046512 0.000098142 6 6 0.000118121 -0.000026138 -0.000030932 7 1 0.000056283 -0.000022209 -0.000004721 8 1 0.000001507 0.000006706 -0.000008843 9 6 -0.000394724 0.000255342 0.000125525 10 1 0.000009875 -0.000080900 0.000072050 11 1 -0.000005564 -0.000030748 -0.000047847 12 6 0.000436684 -0.000322875 -0.000000620 13 1 -0.000122273 0.000048163 -0.000020958 14 6 -0.000009096 -0.000180169 -0.000124800 15 1 0.000045288 0.000086535 -0.000042912 16 1 -0.000022650 0.000076943 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436684 RMS 0.000130406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000375671 RMS 0.000110607 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.70D-06 DEPred=-7.40D-06 R= 6.36D-01 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.2482D+00 8.2344D-02 Trust test= 6.36D-01 RLast= 2.74D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00201 0.00244 0.01239 0.01261 0.01827 Eigenvalues --- 0.02615 0.02688 0.02763 0.03223 0.03800 Eigenvalues --- 0.05088 0.05293 0.06079 0.09145 0.10001 Eigenvalues --- 0.12910 0.13647 0.14248 0.15770 0.15999 Eigenvalues --- 0.16023 0.16086 0.16245 0.20454 0.21617 Eigenvalues --- 0.21832 0.27327 0.28460 0.30562 0.36219 Eigenvalues --- 0.36663 0.37163 0.37199 0.37228 0.37230 Eigenvalues --- 0.37238 0.37249 0.37255 0.37644 0.53839 Eigenvalues --- 0.58013 1.74781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.13780060D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67407 0.27915 0.04678 Iteration 1 RMS(Cart)= 0.00149154 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02855 0.00000 0.00003 -0.00004 -0.00001 2.02854 R2 2.03100 0.00004 0.00002 0.00007 0.00009 2.03109 R3 2.48773 -0.00008 -0.00009 -0.00007 -0.00016 2.48758 R4 2.03086 0.00007 -0.00001 0.00002 0.00001 2.03087 R5 2.85511 -0.00014 -0.00026 0.00032 0.00006 2.85517 R6 2.05115 -0.00003 0.00015 -0.00023 -0.00008 2.05107 R7 2.04937 0.00001 0.00004 -0.00002 0.00002 2.04938 R8 2.92033 0.00010 -0.00019 0.00051 0.00032 2.92066 R9 2.05139 0.00007 0.00022 -0.00006 0.00015 2.05154 R10 2.05618 0.00002 -0.00003 0.00006 0.00003 2.05621 R11 2.86466 -0.00027 -0.00014 -0.00014 -0.00028 2.86438 R12 2.03486 0.00003 0.00003 0.00001 0.00004 2.03490 R13 2.48825 -0.00009 0.00001 -0.00021 -0.00019 2.48805 R14 2.02692 0.00010 -0.00002 0.00007 0.00004 2.02697 R15 2.02838 0.00001 -0.00001 0.00006 0.00005 2.02843 A1 2.02963 -0.00006 -0.00025 -0.00001 -0.00026 2.02937 A2 2.12511 0.00001 -0.00005 0.00013 0.00008 2.12518 A3 2.12845 0.00005 0.00030 -0.00011 0.00018 2.12863 A4 2.09030 0.00005 0.00040 -0.00056 -0.00016 2.09014 A5 2.16932 0.00013 0.00035 -0.00009 0.00026 2.16958 A6 2.02346 -0.00017 -0.00079 0.00062 -0.00016 2.02330 A7 1.92500 -0.00006 -0.00092 0.00086 -0.00006 1.92494 A8 1.90551 0.00015 -0.00016 0.00045 0.00029 1.90580 A9 1.95494 -0.00021 0.00044 -0.00043 0.00000 1.95494 A10 1.86879 -0.00003 -0.00025 0.00034 0.00009 1.86889 A11 1.91071 0.00010 0.00028 -0.00051 -0.00023 1.91048 A12 1.89666 0.00005 0.00060 -0.00069 -0.00009 1.89656 A13 1.89380 0.00018 0.00019 -0.00038 -0.00019 1.89361 A14 1.90143 0.00006 0.00024 -0.00005 0.00019 1.90162 A15 2.02269 -0.00038 0.00049 -0.00080 -0.00031 2.02238 A16 1.85935 -0.00005 -0.00018 0.00012 -0.00006 1.85929 A17 1.89922 -0.00004 -0.00079 0.00051 -0.00028 1.89894 A18 1.88075 0.00024 -0.00001 0.00068 0.00067 1.88142 A19 1.99182 0.00013 -0.00017 0.00004 -0.00014 1.99169 A20 2.22162 -0.00029 -0.00001 0.00017 0.00017 2.22179 A21 2.06949 0.00015 0.00013 -0.00024 -0.00011 2.06938 A22 2.14575 -0.00003 -0.00005 0.00023 0.00018 2.14594 A23 2.11358 0.00007 0.00018 -0.00007 0.00011 2.11369 A24 2.02385 -0.00004 -0.00013 -0.00017 -0.00030 2.02356 D1 -0.00663 0.00002 -0.00098 0.00043 -0.00054 -0.00718 D2 -3.13217 0.00011 0.00086 0.00259 0.00346 -3.12872 D3 3.13833 -0.00011 -0.00216 -0.00128 -0.00344 3.13489 D4 0.01279 -0.00003 -0.00032 0.00088 0.00056 0.01335 D5 -2.02806 -0.00007 0.00355 -0.00297 0.00058 -2.02748 D6 0.02078 -0.00006 0.00262 -0.00178 0.00083 0.02162 D7 2.12231 -0.00002 0.00354 -0.00263 0.00091 2.12322 D8 1.12903 0.00000 0.00532 -0.00088 0.00444 1.13347 D9 -3.10531 0.00002 0.00439 0.00031 0.00470 -3.10062 D10 -1.00379 0.00005 0.00531 -0.00053 0.00477 -0.99901 D11 -0.89077 -0.00006 -0.00112 0.00046 -0.00065 -0.89142 D12 -2.90845 -0.00013 -0.00114 0.00056 -0.00058 -2.90903 D13 1.25114 -0.00023 -0.00166 0.00027 -0.00140 1.24974 D14 -3.03172 0.00008 -0.00044 0.00002 -0.00042 -3.03214 D15 1.23379 0.00001 -0.00047 0.00012 -0.00035 1.23343 D16 -0.88981 -0.00009 -0.00099 -0.00018 -0.00117 -0.89097 D17 1.21589 0.00003 -0.00064 0.00029 -0.00035 1.21554 D18 -0.80179 -0.00004 -0.00066 0.00038 -0.00028 -0.80207 D19 -2.92538 -0.00015 -0.00119 0.00009 -0.00110 -2.92648 D20 -2.92429 -0.00004 -0.00091 -0.00255 -0.00346 -2.92775 D21 0.24188 0.00003 0.00129 -0.00112 0.00018 0.24205 D22 -0.78524 -0.00011 -0.00094 -0.00322 -0.00416 -0.78940 D23 2.38093 -0.00004 0.00126 -0.00179 -0.00052 2.38041 D24 1.22432 -0.00006 -0.00155 -0.00247 -0.00402 1.22030 D25 -1.89270 0.00001 0.00065 -0.00103 -0.00038 -1.89308 D26 -0.02275 -0.00002 -0.00078 -0.00002 -0.00080 -0.02356 D27 3.11728 -0.00009 -0.00146 -0.00163 -0.00310 3.11418 D28 -3.13880 0.00005 0.00151 0.00146 0.00298 -3.13583 D29 0.00123 -0.00002 0.00083 -0.00015 0.00068 0.00191 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.715437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.969524 1.236361 0.649536 2 1 0 5.941697 0.908984 0.965784 3 1 0 4.769307 1.183089 -0.405111 4 6 0 4.074232 1.678533 1.507303 5 1 0 4.310028 1.710852 2.555309 6 6 0 2.685646 2.137736 1.128159 7 1 0 2.563922 3.192810 1.351882 8 1 0 2.551348 2.021439 0.058323 9 6 0 1.588833 1.327243 1.855350 10 1 0 1.790252 0.270029 1.712800 11 1 0 0.629673 1.526269 1.381678 12 6 0 1.438508 1.600230 3.338731 13 1 0 0.822145 0.885610 3.857345 14 6 0 1.945631 2.606129 4.020262 15 1 0 2.563995 3.360437 3.573979 16 1 0 1.754400 2.716668 5.070688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073457 0.000000 3 H 1.074804 1.824551 0.000000 4 C 1.316370 2.091142 2.094260 0.000000 5 H 2.071726 2.414938 3.041966 1.074691 0.000000 6 C 2.501530 3.483972 2.757519 1.510889 2.203997 7 H 3.179293 4.095644 3.462619 2.144348 2.587146 8 H 2.610259 3.681781 2.415977 2.129860 3.069912 9 C 3.590448 4.462477 3.904598 2.534117 2.835842 10 H 3.488853 4.266239 3.767492 2.691222 3.022426 11 H 4.410712 5.363918 4.521832 3.450210 3.867363 12 C 4.453341 5.136868 5.028378 3.210498 2.978526 13 H 5.254885 5.879752 5.816968 4.089926 3.813351 14 C 4.730960 5.308359 5.438944 3.421452 2.921982 15 H 4.341732 4.921501 5.043551 3.062804 2.609109 16 H 5.663472 6.136075 6.436296 4.376878 3.724249 6 7 8 9 10 6 C 0.000000 7 H 1.085380 0.000000 8 H 1.084487 1.745154 0.000000 9 C 1.545544 2.164398 2.153521 0.000000 10 H 2.152177 3.044910 2.526658 1.085629 0.000000 11 H 2.159906 2.553344 2.385225 1.088102 1.742046 12 C 2.594397 2.783961 3.489543 1.515763 2.129979 13 H 3.533966 3.825481 4.325832 2.188797 2.432128 14 C 3.021799 2.801201 4.050397 2.539625 3.287231 15 H 2.737121 2.228411 3.762036 2.835226 3.689619 16 H 4.092178 3.835564 5.122722 3.506610 4.154846 11 12 13 14 15 11 H 0.000000 12 C 2.118901 0.000000 13 H 2.564453 1.076822 0.000000 14 C 3.140059 1.316621 2.061298 0.000000 15 H 3.451371 2.102473 3.039590 1.072624 0.000000 16 H 4.036194 2.084682 2.386226 1.073398 1.819346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620147 0.378065 -0.276176 2 1 0 -3.161937 1.143649 -0.798339 3 1 0 -3.191400 -0.473286 0.046433 4 6 0 -1.328230 0.478684 -0.044539 5 1 0 -0.790385 1.343144 -0.388620 6 6 0 -0.506882 -0.569423 0.669357 7 1 0 -0.110385 -0.169359 1.597144 8 1 0 -1.145592 -1.406072 0.930471 9 6 0 0.656042 -1.089235 -0.205920 10 1 0 0.255943 -1.382117 -1.171701 11 1 0 1.063424 -1.990950 0.246756 12 6 0 1.802503 -0.122195 -0.425002 13 1 0 2.491109 -0.423637 -1.196040 14 6 0 2.043009 0.992371 0.233323 15 1 0 1.407484 1.355663 1.017319 16 1 0 2.903971 1.593369 0.010321 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4009270 1.9515700 1.7330166 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1274791306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689612660 A.U. after 8 cycles Convg = 0.7082D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052487 -0.000035232 0.000009919 2 1 0.000020205 0.000025777 -0.000016939 3 1 0.000032795 0.000000309 -0.000013574 4 6 -0.000124980 -0.000055969 0.000025929 5 1 -0.000065172 0.000106008 0.000075778 6 6 0.000081514 0.000046142 -0.000035124 7 1 0.000033872 0.000019321 -0.000011269 8 1 0.000036153 0.000019562 -0.000004641 9 6 -0.000081553 0.000106784 0.000064403 10 1 -0.000008315 -0.000049329 0.000041730 11 1 0.000013715 0.000008750 0.000019398 12 6 0.000006211 -0.000225184 -0.000065658 13 1 0.000000712 -0.000029482 0.000006540 14 6 -0.000030784 0.000033751 -0.000054833 15 1 0.000097535 0.000022963 -0.000045591 16 1 0.000040579 0.000005828 0.000003933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225184 RMS 0.000058220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000303826 RMS 0.000090807 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.59D-06 DEPred=-1.72D-06 R= 9.28D-01 SS= 1.41D+00 RLast= 1.28D-02 DXNew= 2.2482D+00 3.8380D-02 Trust test= 9.28D-01 RLast= 1.28D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00202 0.00245 0.01220 0.01263 0.01872 Eigenvalues --- 0.02648 0.02686 0.02768 0.03760 0.04280 Eigenvalues --- 0.05081 0.05291 0.05946 0.09317 0.10134 Eigenvalues --- 0.12907 0.13652 0.14027 0.15897 0.15999 Eigenvalues --- 0.16007 0.16140 0.16307 0.20273 0.21492 Eigenvalues --- 0.22584 0.26956 0.28274 0.30803 0.36221 Eigenvalues --- 0.36656 0.37056 0.37189 0.37223 0.37231 Eigenvalues --- 0.37231 0.37250 0.37286 0.37655 0.53896 Eigenvalues --- 0.58377 1.39158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.67245549D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81567 0.09954 0.07354 0.01125 Iteration 1 RMS(Cart)= 0.00064083 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02854 0.00001 0.00001 -0.00001 0.00000 2.02854 R2 2.03109 0.00001 -0.00001 0.00006 0.00005 2.03113 R3 2.48758 0.00002 0.00001 0.00002 0.00003 2.48761 R4 2.03087 0.00006 0.00000 0.00000 -0.00001 2.03086 R5 2.85517 -0.00017 -0.00008 -0.00019 -0.00028 2.85489 R6 2.05107 0.00001 0.00005 -0.00007 -0.00002 2.05105 R7 2.04938 0.00000 0.00001 -0.00003 -0.00002 2.04936 R8 2.92066 0.00002 -0.00010 0.00050 0.00040 2.92106 R9 2.05154 0.00004 0.00003 0.00010 0.00012 2.05166 R10 2.05621 -0.00002 -0.00001 -0.00004 -0.00005 2.05616 R11 2.86438 -0.00020 0.00002 -0.00026 -0.00025 2.86413 R12 2.03490 0.00002 0.00000 0.00005 0.00005 2.03495 R13 2.48805 0.00004 0.00004 0.00001 0.00005 2.48810 R14 2.02697 0.00009 -0.00001 0.00002 0.00001 2.02698 R15 2.02843 0.00000 -0.00001 0.00003 0.00002 2.02845 A1 2.02937 -0.00003 -0.00002 -0.00020 -0.00022 2.02915 A2 2.12518 0.00000 -0.00003 0.00004 0.00002 2.12520 A3 2.12863 0.00003 0.00004 0.00016 0.00020 2.12883 A4 2.09014 0.00008 0.00013 0.00001 0.00014 2.09029 A5 2.16958 0.00008 0.00004 0.00013 0.00017 2.16976 A6 2.02330 -0.00015 -0.00017 -0.00014 -0.00031 2.02299 A7 1.92494 -0.00002 -0.00023 0.00017 -0.00006 1.92489 A8 1.90580 0.00012 -0.00010 0.00009 -0.00001 1.90579 A9 1.95494 -0.00025 0.00011 -0.00038 -0.00027 1.95467 A10 1.86889 -0.00004 -0.00008 0.00010 0.00002 1.86891 A11 1.91048 0.00011 0.00012 -0.00001 0.00011 1.91059 A12 1.89656 0.00008 0.00017 0.00005 0.00022 1.89678 A13 1.89361 0.00013 0.00008 -0.00005 0.00003 1.89364 A14 1.90162 0.00005 0.00003 0.00004 0.00006 1.90169 A15 2.02238 -0.00027 0.00019 -0.00007 0.00012 2.02250 A16 1.85929 -0.00003 -0.00003 0.00006 0.00003 1.85932 A17 1.89894 -0.00002 -0.00015 -0.00016 -0.00031 1.89863 A18 1.88142 0.00015 -0.00013 0.00019 0.00007 1.88149 A19 1.99169 0.00014 -0.00002 -0.00002 -0.00004 1.99164 A20 2.22179 -0.00030 -0.00003 0.00009 0.00006 2.22184 A21 2.06938 0.00016 0.00005 -0.00006 -0.00001 2.06937 A22 2.14594 -0.00005 -0.00005 0.00017 0.00012 2.14606 A23 2.11369 0.00005 0.00002 0.00008 0.00011 2.11380 A24 2.02356 0.00000 0.00002 -0.00025 -0.00023 2.02333 D1 -0.00718 -0.00001 -0.00016 -0.00018 -0.00034 -0.00752 D2 -3.12872 -0.00004 -0.00040 -0.00022 -0.00062 -3.12934 D3 3.13489 0.00003 0.00007 0.00020 0.00027 3.13516 D4 0.01335 0.00000 -0.00017 0.00016 -0.00001 0.01334 D5 -2.02748 -0.00002 0.00072 -0.00091 -0.00019 -2.02766 D6 0.02162 -0.00001 0.00043 -0.00063 -0.00020 0.02142 D7 2.12322 0.00002 0.00066 -0.00075 -0.00010 2.12312 D8 1.13347 -0.00005 0.00048 -0.00095 -0.00046 1.13301 D9 -3.10062 -0.00004 0.00019 -0.00067 -0.00048 -3.10110 D10 -0.99901 -0.00001 0.00042 -0.00080 -0.00038 -0.99939 D11 -0.89142 -0.00005 -0.00017 -0.00008 -0.00026 -0.89168 D12 -2.90903 -0.00011 -0.00019 -0.00015 -0.00034 -2.90938 D13 1.24974 -0.00016 -0.00018 -0.00039 -0.00056 1.24918 D14 -3.03214 0.00006 -0.00004 -0.00004 -0.00008 -3.03222 D15 1.23343 -0.00001 -0.00006 -0.00011 -0.00017 1.23327 D16 -0.89097 -0.00005 -0.00005 -0.00034 -0.00039 -0.89136 D17 1.21554 0.00000 -0.00011 -0.00018 -0.00029 1.21525 D18 -0.80207 -0.00006 -0.00013 -0.00025 -0.00037 -0.80244 D19 -2.92648 -0.00011 -0.00011 -0.00048 -0.00059 -2.92707 D20 -2.92775 0.00000 0.00044 -0.00049 -0.00005 -2.92780 D21 0.24205 -0.00003 0.00035 -0.00045 -0.00010 0.24195 D22 -0.78940 -0.00003 0.00056 -0.00073 -0.00017 -0.78957 D23 2.38041 -0.00006 0.00047 -0.00069 -0.00022 2.38018 D24 1.22030 0.00000 0.00037 -0.00064 -0.00027 1.22003 D25 -1.89308 -0.00003 0.00028 -0.00060 -0.00032 -1.89340 D26 -0.02356 -0.00003 -0.00006 -0.00023 -0.00029 -0.02385 D27 3.11418 0.00004 0.00019 0.00035 0.00053 3.11472 D28 -3.13583 -0.00006 -0.00015 -0.00019 -0.00034 -3.13617 D29 0.00191 0.00001 0.00009 0.00039 0.00048 0.00239 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-3.684602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.969366 1.236191 0.649971 2 1 0 5.941624 0.909439 0.966611 3 1 0 4.769681 1.182333 -0.404772 4 6 0 4.073807 1.678825 1.507244 5 1 0 4.309215 1.711940 2.555308 6 6 0 2.685451 2.137924 1.127716 7 1 0 2.563763 3.193049 1.351167 8 1 0 2.551401 2.021373 0.057885 9 6 0 1.588597 1.327390 1.855251 10 1 0 1.790016 0.270092 1.712841 11 1 0 0.629356 1.526338 1.381773 12 6 0 1.438594 1.600145 3.338573 13 1 0 0.822204 0.885488 3.857161 14 6 0 1.946002 2.605833 4.020251 15 1 0 2.564663 3.360044 3.574203 16 1 0 1.755400 2.716016 5.070838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073459 0.000000 3 H 1.074829 1.824450 0.000000 4 C 1.316385 2.091168 2.094410 0.000000 5 H 2.071822 2.415103 3.042136 1.074687 0.000000 6 C 2.501526 3.483934 2.757841 1.510743 2.203654 7 H 3.179292 4.095450 3.463001 2.144170 2.586551 8 H 2.610293 3.681819 2.416362 2.129718 3.069655 9 C 3.590351 4.462422 3.904874 2.533946 2.835440 10 H 3.488740 4.266319 3.767608 2.691189 3.022423 11 H 4.410829 5.364058 4.522430 3.450107 3.866911 12 C 4.452797 5.136201 5.028255 3.210032 2.977662 13 H 5.254333 5.879143 5.816766 4.089550 3.812754 14 C 4.730268 5.307303 5.438782 3.420833 2.920596 15 H 4.341023 4.920251 5.043488 3.062080 2.607270 16 H 5.662467 6.134564 6.435867 4.376069 3.722638 6 7 8 9 10 6 C 0.000000 7 H 1.085370 0.000000 8 H 1.084477 1.745152 0.000000 9 C 1.545756 2.164655 2.153863 0.000000 10 H 2.152434 3.045189 2.526969 1.085694 0.000000 11 H 2.160118 2.553585 2.385791 1.088074 1.742095 12 C 2.594562 2.784445 3.489798 1.515632 2.129682 13 H 3.534142 3.825947 4.326067 2.188671 2.431765 14 C 3.022000 2.801867 4.050734 2.539563 3.286968 15 H 2.737420 2.229300 3.762540 2.835345 3.689519 16 H 4.092359 3.836270 5.123070 3.506581 4.154503 11 12 13 14 15 11 H 0.000000 12 C 2.118816 0.000000 13 H 2.564260 1.076850 0.000000 14 C 3.140133 1.316645 2.061336 0.000000 15 H 3.451760 2.102569 3.039680 1.072630 0.000000 16 H 4.036399 2.084773 2.386357 1.073408 1.819230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619768 0.378348 -0.276540 2 1 0 -3.161227 1.144605 -0.798063 3 1 0 -3.191582 -0.472986 0.045202 4 6 0 -1.327934 0.478529 -0.044164 5 1 0 -0.789625 1.343118 -0.387185 6 6 0 -0.507076 -0.569924 0.669474 7 1 0 -0.110836 -0.170278 1.597538 8 1 0 -1.146019 -1.406556 0.930031 9 6 0 0.656156 -1.089293 -0.206032 10 1 0 0.256198 -1.381819 -1.172051 11 1 0 1.063684 -1.991096 0.246272 12 6 0 1.802328 -0.122086 -0.424989 13 1 0 2.490977 -0.423349 -1.196097 14 6 0 2.042657 0.992506 0.233404 15 1 0 1.407012 1.355894 1.017265 16 1 0 2.903234 1.593989 0.010176 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3985550 1.9520143 1.7332860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1311532208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689613193 A.U. after 8 cycles Convg = 0.3106D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028802 0.000003141 0.000003898 2 1 0.000008663 0.000001719 0.000000722 3 1 0.000004270 0.000001948 0.000009980 4 6 -0.000047093 -0.000049502 0.000031942 5 1 -0.000027894 0.000083291 0.000067592 6 6 -0.000008537 -0.000023959 0.000000340 7 1 0.000014688 0.000022652 0.000002681 8 1 -0.000000110 0.000007395 -0.000002741 9 6 -0.000019745 0.000088537 -0.000033784 10 1 -0.000006225 -0.000001965 0.000008068 11 1 0.000002328 0.000012706 0.000004921 12 6 -0.000003111 -0.000155349 0.000016288 13 1 0.000012950 -0.000014373 0.000001186 14 6 0.000016483 -0.000003314 -0.000031678 15 1 0.000075111 0.000024272 -0.000072864 16 1 0.000007024 0.000002800 -0.000006551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155349 RMS 0.000037598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304906 RMS 0.000080943 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.33D-07 DEPred=-3.68D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.10D-03 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00204 0.00244 0.01082 0.01266 0.01916 Eigenvalues --- 0.02668 0.02694 0.02770 0.03764 0.04288 Eigenvalues --- 0.05018 0.05237 0.05336 0.09284 0.10122 Eigenvalues --- 0.12902 0.13651 0.14695 0.15929 0.15938 Eigenvalues --- 0.16001 0.16076 0.16266 0.20430 0.21775 Eigenvalues --- 0.22096 0.25594 0.28663 0.29699 0.36316 Eigenvalues --- 0.36634 0.37035 0.37189 0.37221 0.37230 Eigenvalues --- 0.37246 0.37263 0.37273 0.37699 0.53874 Eigenvalues --- 0.59156 0.76205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.51599430D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.51469 -1.21859 -0.17717 -0.10033 -0.01861 Iteration 1 RMS(Cart)= 0.00227870 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02854 0.00001 -0.00001 0.00003 0.00002 2.02857 R2 2.03113 -0.00001 0.00009 -0.00006 0.00003 2.03117 R3 2.48761 -0.00002 0.00003 -0.00007 -0.00004 2.48757 R4 2.03086 0.00006 0.00000 0.00001 0.00001 2.03087 R5 2.85489 -0.00007 -0.00032 -0.00011 -0.00043 2.85446 R6 2.05105 0.00002 -0.00011 0.00005 -0.00006 2.05100 R7 2.04936 0.00000 -0.00003 -0.00001 -0.00004 2.04932 R8 2.92106 -0.00009 0.00078 -0.00009 0.00069 2.92174 R9 2.05166 0.00000 0.00015 -0.00004 0.00011 2.05177 R10 2.05616 0.00000 -0.00006 -0.00003 -0.00009 2.05607 R11 2.86413 -0.00013 -0.00041 -0.00002 -0.00043 2.86370 R12 2.03495 0.00000 0.00008 0.00000 0.00008 2.03503 R13 2.48810 0.00000 0.00001 0.00000 0.00001 2.48811 R14 2.02698 0.00009 0.00004 0.00005 0.00009 2.02707 R15 2.02845 -0.00001 0.00004 -0.00002 0.00002 2.02847 A1 2.02915 0.00000 -0.00032 0.00006 -0.00026 2.02889 A2 2.12520 0.00000 0.00007 -0.00003 0.00004 2.12524 A3 2.12883 0.00000 0.00025 -0.00003 0.00022 2.12905 A4 2.09029 0.00005 0.00003 0.00011 0.00014 2.09042 A5 2.16976 0.00005 0.00021 -0.00002 0.00019 2.16994 A6 2.02299 -0.00009 -0.00023 -0.00009 -0.00032 2.02266 A7 1.92489 -0.00002 0.00023 -0.00025 -0.00001 1.92487 A8 1.90579 0.00012 0.00012 0.00006 0.00019 1.90598 A9 1.95467 -0.00018 -0.00056 0.00006 -0.00050 1.95417 A10 1.86891 -0.00003 0.00015 0.00009 0.00024 1.86914 A11 1.91059 0.00008 -0.00001 0.00000 -0.00001 1.91058 A12 1.89678 0.00004 0.00009 0.00004 0.00014 1.89692 A13 1.89364 0.00011 -0.00008 -0.00007 -0.00015 1.89349 A14 1.90169 0.00006 0.00006 -0.00001 0.00006 1.90174 A15 2.02250 -0.00030 -0.00009 -0.00001 -0.00010 2.02240 A16 1.85932 -0.00003 0.00009 0.00005 0.00014 1.85946 A17 1.89863 0.00003 -0.00027 0.00009 -0.00018 1.89844 A18 1.88149 0.00015 0.00030 -0.00004 0.00026 1.88175 A19 1.99164 0.00015 -0.00005 0.00017 0.00012 1.99176 A20 2.22184 -0.00030 0.00014 -0.00028 -0.00014 2.22170 A21 2.06937 0.00016 -0.00010 0.00012 0.00002 2.06940 A22 2.14606 -0.00007 0.00026 -0.00016 0.00010 2.14616 A23 2.11380 0.00004 0.00013 0.00004 0.00017 2.11396 A24 2.02333 0.00003 -0.00038 0.00011 -0.00027 2.02306 D1 -0.00752 0.00001 -0.00032 0.00035 0.00003 -0.00748 D2 -3.12934 -0.00002 -0.00021 0.00033 0.00012 -3.12922 D3 3.13516 0.00001 0.00018 -0.00013 0.00006 3.13521 D4 0.01334 -0.00001 0.00029 -0.00015 0.00014 0.01348 D5 -2.02766 -0.00003 -0.00157 -0.00151 -0.00307 -2.03074 D6 0.02142 0.00000 -0.00117 -0.00151 -0.00268 0.01873 D7 2.12312 0.00001 -0.00133 -0.00137 -0.00271 2.12041 D8 1.13301 -0.00005 -0.00146 -0.00153 -0.00299 1.13001 D9 -3.10110 -0.00003 -0.00107 -0.00153 -0.00260 -3.10370 D10 -0.99939 -0.00001 -0.00123 -0.00140 -0.00263 -1.00202 D11 -0.89168 -0.00005 -0.00018 -0.00120 -0.00138 -0.89306 D12 -2.90938 -0.00011 -0.00028 -0.00121 -0.00149 -2.91087 D13 1.24918 -0.00014 -0.00066 -0.00115 -0.00181 1.24737 D14 -3.03222 0.00004 -0.00009 -0.00092 -0.00102 -3.03324 D15 1.23327 -0.00001 -0.00019 -0.00094 -0.00113 1.23214 D16 -0.89136 -0.00005 -0.00057 -0.00088 -0.00145 -0.89281 D17 1.21525 0.00001 -0.00032 -0.00105 -0.00137 1.21388 D18 -0.80244 -0.00005 -0.00042 -0.00107 -0.00148 -0.80393 D19 -2.92707 -0.00008 -0.00080 -0.00100 -0.00180 -2.92887 D20 -2.92780 0.00000 -0.00071 0.00063 -0.00009 -2.92789 D21 0.24195 -0.00002 -0.00050 -0.00001 -0.00051 0.24144 D22 -0.78957 -0.00004 -0.00109 0.00059 -0.00050 -0.79007 D23 2.38018 -0.00007 -0.00088 -0.00005 -0.00093 2.37926 D24 1.22003 0.00001 -0.00097 0.00067 -0.00029 1.21974 D25 -1.89340 -0.00001 -0.00075 0.00003 -0.00072 -1.89412 D26 -0.02385 -0.00001 -0.00040 0.00074 0.00034 -0.02351 D27 3.11472 0.00002 0.00042 0.00002 0.00044 3.11515 D28 -3.13617 -0.00004 -0.00018 0.00008 -0.00010 -3.13627 D29 0.00239 -0.00001 0.00064 -0.00064 -0.00001 0.00239 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009892 0.001800 NO RMS Displacement 0.002280 0.001200 NO Predicted change in Energy=-6.959766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.968489 1.235451 0.651669 2 1 0 5.940664 0.909406 0.969333 3 1 0 4.769094 1.178396 -0.402978 4 6 0 4.072980 1.680876 1.507516 5 1 0 4.308190 1.717174 2.555525 6 6 0 2.684868 2.139015 1.126839 7 1 0 2.562401 3.194087 1.349974 8 1 0 2.551418 2.021870 0.057020 9 6 0 1.588200 1.327725 1.854586 10 1 0 1.789947 0.270514 1.711539 11 1 0 0.628738 1.526712 1.381680 12 6 0 1.439203 1.599426 3.337971 13 1 0 0.823085 0.884502 3.856598 14 6 0 1.947582 2.604430 4.019947 15 1 0 2.566139 3.358845 3.573984 16 1 0 1.758140 2.713992 5.070820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073471 0.000000 3 H 1.074846 1.824328 0.000000 4 C 1.316363 2.091183 2.094528 0.000000 5 H 2.071887 2.415256 3.042278 1.074692 0.000000 6 C 2.501427 3.483813 2.758102 1.510517 2.203240 7 H 3.180117 4.096012 3.464873 2.143939 2.585035 8 H 2.610420 3.681967 2.416844 2.129640 3.069465 9 C 3.589133 4.461233 3.903458 2.533635 2.835724 10 H 3.486769 4.264681 3.764406 2.691280 3.024349 11 H 4.410350 5.363548 4.522043 3.449986 3.866853 12 C 4.450231 5.133198 5.025947 3.208424 2.976101 13 H 5.251582 5.875928 5.813893 4.088303 3.812099 14 C 4.727079 5.303212 5.436614 3.417979 2.916201 15 H 4.338203 4.916439 5.042182 3.058830 2.601362 16 H 5.658738 6.129619 6.433224 4.372980 3.717945 6 7 8 9 10 6 C 0.000000 7 H 1.085340 0.000000 8 H 1.084455 1.745262 0.000000 9 C 1.546120 2.164949 2.154268 0.000000 10 H 2.152685 3.045437 2.526760 1.085752 0.000000 11 H 2.160447 2.553467 2.386756 1.088028 1.742195 12 C 2.594599 2.785076 3.490003 1.515405 2.129392 13 H 3.534349 3.826561 4.326376 2.188584 2.431683 14 C 3.021635 2.802580 4.050776 2.539275 3.286451 15 H 2.736897 2.230108 3.762546 2.835161 3.689032 16 H 4.091994 3.836929 5.123135 3.506391 4.154078 11 12 13 14 15 11 H 0.000000 12 C 2.118777 0.000000 13 H 2.564259 1.076890 0.000000 14 C 3.140267 1.316652 2.061390 0.000000 15 H 3.452018 2.102674 3.039816 1.072678 0.000000 16 H 4.036699 2.084884 2.386566 1.073418 1.819125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618075 0.378842 -0.277956 2 1 0 -3.158607 1.146382 -0.798579 3 1 0 -3.190545 -0.473544 0.039867 4 6 0 -1.326868 0.478837 -0.042162 5 1 0 -0.787941 1.344580 -0.381295 6 6 0 -0.507202 -0.571114 0.670167 7 1 0 -0.110812 -0.173023 1.598801 8 1 0 -1.146681 -1.407769 0.929237 9 6 0 0.656112 -1.089642 -0.206369 10 1 0 0.255700 -1.381506 -1.172466 11 1 0 1.064136 -1.991586 0.245095 12 6 0 1.801447 -0.121810 -0.425376 13 1 0 2.490046 -0.422245 -1.196909 14 6 0 2.041002 0.992852 0.233193 15 1 0 1.405354 1.355578 1.017424 16 1 0 2.900857 1.595342 0.009853 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3897412 1.9541407 1.7347633 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1565753954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689614234 A.U. after 9 cycles Convg = 0.2045D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025051 -0.000015967 -0.000027824 2 1 -0.000000799 0.000004252 0.000015865 3 1 -0.000023099 0.000015518 0.000024761 4 6 0.000042928 -0.000046691 0.000068699 5 1 0.000012667 0.000050235 0.000037059 6 6 -0.000172822 -0.000123108 0.000085121 7 1 -0.000007308 0.000039455 -0.000003113 8 1 -0.000027844 0.000002459 -0.000005495 9 6 0.000112474 0.000098692 -0.000198438 10 1 -0.000014705 0.000040000 -0.000015712 11 1 -0.000020219 0.000015918 -0.000011646 12 6 -0.000003931 -0.000111391 0.000134775 13 1 0.000025296 0.000010217 -0.000014344 14 6 0.000021096 0.000041903 0.000003019 15 1 0.000045347 -0.000007679 -0.000078741 16 1 -0.000014131 -0.000013814 -0.000013985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198438 RMS 0.000060912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237835 RMS 0.000064433 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.04D-06 DEPred=-6.96D-07 R= 1.50D+00 SS= 1.41D+00 RLast= 8.36D-03 DXNew= 2.2482D+00 2.5090D-02 Trust test= 1.50D+00 RLast= 8.36D-03 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00255 0.00838 0.01286 0.01874 Eigenvalues --- 0.02663 0.02693 0.02760 0.03686 0.04287 Eigenvalues --- 0.04862 0.05207 0.05330 0.09440 0.10182 Eigenvalues --- 0.12902 0.13682 0.14810 0.15810 0.16000 Eigenvalues --- 0.16018 0.16177 0.16394 0.20541 0.21579 Eigenvalues --- 0.22646 0.25577 0.29031 0.32664 0.36465 Eigenvalues --- 0.36526 0.37096 0.37190 0.37224 0.37232 Eigenvalues --- 0.37248 0.37276 0.37301 0.38088 0.53926 Eigenvalues --- 0.58664 0.60408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.47175968D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91429 -1.23114 0.38279 -0.01707 -0.04886 Iteration 1 RMS(Cart)= 0.00281432 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02857 0.00000 0.00001 -0.00001 0.00001 2.02858 R2 2.03117 -0.00002 0.00002 -0.00001 0.00001 2.03118 R3 2.48757 -0.00001 -0.00005 0.00003 -0.00002 2.48755 R4 2.03087 0.00004 0.00001 0.00000 0.00001 2.03089 R5 2.85446 0.00008 -0.00022 0.00021 -0.00001 2.85446 R6 2.05100 0.00004 -0.00007 0.00006 -0.00001 2.05099 R7 2.04932 0.00001 -0.00004 0.00002 -0.00002 2.04930 R8 2.92174 -0.00024 0.00052 -0.00033 0.00020 2.92194 R9 2.05177 -0.00004 0.00006 -0.00005 0.00001 2.05179 R10 2.05607 0.00003 -0.00007 0.00007 0.00000 2.05608 R11 2.86370 0.00001 -0.00031 0.00016 -0.00015 2.86355 R12 2.03503 -0.00003 0.00005 -0.00005 0.00000 2.03502 R13 2.48811 -0.00001 -0.00002 0.00000 -0.00002 2.48809 R14 2.02707 0.00005 0.00009 0.00000 0.00009 2.02716 R15 2.02847 -0.00001 0.00002 -0.00001 0.00000 2.02847 A1 2.02889 0.00003 -0.00015 0.00007 -0.00009 2.02881 A2 2.12524 0.00000 0.00004 0.00001 0.00005 2.12530 A3 2.12905 -0.00003 0.00011 -0.00008 0.00003 2.12908 A4 2.09042 0.00001 0.00001 -0.00003 -0.00002 2.09040 A5 2.16994 0.00001 0.00010 -0.00002 0.00009 2.17003 A6 2.02266 -0.00002 -0.00011 0.00005 -0.00006 2.02260 A7 1.92487 -0.00002 0.00013 0.00006 0.00019 1.92506 A8 1.90598 0.00008 0.00024 0.00007 0.00031 1.90629 A9 1.95417 -0.00006 -0.00043 0.00010 -0.00033 1.95384 A10 1.86914 -0.00001 0.00025 -0.00015 0.00010 1.86924 A11 1.91058 0.00003 -0.00010 0.00007 -0.00004 1.91055 A12 1.89692 -0.00001 -0.00006 -0.00016 -0.00021 1.89671 A13 1.89349 0.00007 -0.00018 -0.00004 -0.00022 1.89327 A14 1.90174 0.00005 0.00002 0.00004 0.00006 1.90180 A15 2.02240 -0.00023 -0.00026 -0.00007 -0.00033 2.02207 A16 1.85946 -0.00003 0.00014 -0.00003 0.00011 1.85957 A17 1.89844 0.00005 0.00003 -0.00007 -0.00003 1.89841 A18 1.88175 0.00011 0.00028 0.00017 0.00045 1.88220 A19 1.99176 0.00011 0.00015 0.00008 0.00023 1.99200 A20 2.22170 -0.00024 -0.00015 -0.00022 -0.00037 2.22133 A21 2.06940 0.00012 0.00001 0.00011 0.00012 2.06952 A22 2.14616 -0.00008 0.00006 -0.00017 -0.00010 2.14606 A23 2.11396 0.00002 0.00011 0.00004 0.00015 2.11411 A24 2.02306 0.00006 -0.00018 0.00013 -0.00005 2.02301 D1 -0.00748 0.00001 0.00027 -0.00028 -0.00002 -0.00750 D2 -3.12922 -0.00001 0.00030 -0.00057 -0.00027 -3.12949 D3 3.13521 0.00001 0.00007 0.00046 0.00054 3.13575 D4 0.01348 -0.00001 0.00011 0.00018 0.00028 0.01376 D5 -2.03074 -0.00002 -0.00251 -0.00121 -0.00372 -2.03445 D6 0.01873 0.00000 -0.00199 -0.00131 -0.00330 0.01543 D7 2.12041 0.00000 -0.00217 -0.00140 -0.00357 2.11684 D8 1.13001 -0.00003 -0.00248 -0.00148 -0.00396 1.12605 D9 -3.10370 -0.00001 -0.00196 -0.00159 -0.00355 -3.10725 D10 -1.00202 -0.00002 -0.00214 -0.00168 -0.00382 -1.00584 D11 -0.89306 -0.00004 -0.00103 -0.00133 -0.00237 -0.89543 D12 -2.91087 -0.00007 -0.00111 -0.00130 -0.00241 -2.91328 D13 1.24737 -0.00009 -0.00131 -0.00150 -0.00282 1.24455 D14 -3.03324 0.00001 -0.00083 -0.00152 -0.00235 -3.03559 D15 1.23214 -0.00002 -0.00091 -0.00149 -0.00239 1.22974 D16 -0.89281 -0.00004 -0.00111 -0.00169 -0.00280 -0.89561 D17 1.21388 0.00001 -0.00104 -0.00129 -0.00233 1.21155 D18 -0.80393 -0.00002 -0.00111 -0.00126 -0.00237 -0.80630 D19 -2.92887 -0.00004 -0.00132 -0.00146 -0.00278 -2.93165 D20 -2.92789 0.00000 -0.00042 0.00089 0.00047 -2.92742 D21 0.24144 -0.00001 -0.00095 0.00228 0.00133 0.24277 D22 -0.79007 -0.00003 -0.00082 0.00074 -0.00008 -0.79015 D23 2.37926 -0.00004 -0.00134 0.00213 0.00078 2.38004 D24 1.21974 0.00001 -0.00049 0.00076 0.00027 1.22001 D25 -1.89412 0.00000 -0.00102 0.00215 0.00113 -1.89298 D26 -0.02351 -0.00002 0.00050 -0.00130 -0.00080 -0.02431 D27 3.11515 0.00000 0.00029 -0.00049 -0.00021 3.11495 D28 -3.13627 -0.00003 -0.00005 0.00014 0.00009 -3.13618 D29 0.00239 -0.00001 -0.00026 0.00095 0.00069 0.00307 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012132 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-6.193065D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.967478 1.234241 0.653831 2 1 0 5.939729 0.909372 0.972480 3 1 0 4.768002 1.173449 -0.400601 4 6 0 4.072242 1.683153 1.508127 5 1 0 4.307751 1.723594 2.555923 6 6 0 2.684159 2.140227 1.126079 7 1 0 2.560606 3.195285 1.348654 8 1 0 2.551256 2.022330 0.056288 9 6 0 1.587692 1.328278 1.853614 10 1 0 1.789293 0.271239 1.709055 11 1 0 0.627941 1.528044 1.381624 12 6 0 1.440485 1.598133 3.337434 13 1 0 0.824989 0.882721 3.856123 14 6 0 1.949184 2.602917 4.019472 15 1 0 2.567108 3.357750 3.573222 16 1 0 1.761223 2.711687 5.070696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.074854 1.824289 0.000000 4 C 1.316355 2.091211 2.094545 0.000000 5 H 2.071874 2.415285 3.042289 1.074698 0.000000 6 C 2.501474 3.483868 2.758227 1.510514 2.203199 7 H 3.181431 4.096997 3.467032 2.144066 2.583774 8 H 2.610799 3.682368 2.417294 2.129853 3.069640 9 C 3.587656 4.460057 3.901260 2.533434 2.836941 10 H 3.484499 4.263318 3.759966 2.691789 3.028061 11 H 4.409942 5.363325 4.521302 3.450112 3.867586 12 C 4.446776 5.129385 5.022512 3.206203 2.974511 13 H 5.247710 5.871684 5.809611 4.086371 3.811459 14 C 4.723443 5.298746 5.433798 3.414703 2.911705 15 H 4.335195 4.912534 5.040473 3.055212 2.595227 16 H 5.654345 6.124020 6.429773 4.369278 3.712845 6 7 8 9 10 6 C 0.000000 7 H 1.085335 0.000000 8 H 1.084443 1.745314 0.000000 9 C 1.546224 2.165009 2.154193 0.000000 10 H 2.152618 3.045466 2.525579 1.085758 0.000000 11 H 2.160580 2.552641 2.387462 1.088028 1.742272 12 C 2.594355 2.785824 3.489939 1.515326 2.129303 13 H 3.534257 3.827234 4.326367 2.188670 2.431808 14 C 3.020926 2.803214 4.050481 2.538960 3.286383 15 H 2.735794 2.230502 3.761970 2.834619 3.688721 16 H 4.091256 3.837509 5.122856 3.506215 4.154179 11 12 13 14 15 11 H 0.000000 12 C 2.119041 0.000000 13 H 2.564842 1.076888 0.000000 14 C 3.139949 1.316640 2.061448 0.000000 15 H 3.451274 2.102648 3.039865 1.072727 0.000000 16 H 4.036656 2.084963 2.386805 1.073421 1.819142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.616065 0.379362 -0.279613 2 1 0 -3.155794 1.148550 -0.798643 3 1 0 -3.188877 -0.474521 0.033569 4 6 0 -1.325617 0.479422 -0.039774 5 1 0 -0.786443 1.346963 -0.373898 6 6 0 -0.507081 -0.572531 0.670891 7 1 0 -0.110438 -0.176614 1.600341 8 1 0 -1.147031 -1.409379 0.928118 9 6 0 0.656003 -1.090169 -0.206659 10 1 0 0.254860 -1.381976 -1.172477 11 1 0 1.064965 -1.991956 0.244267 12 6 0 1.800021 -0.121083 -0.426450 13 1 0 2.488265 -0.420258 -1.198784 14 6 0 2.039187 0.993014 0.233193 15 1 0 1.403735 1.354292 1.018319 16 1 0 2.898076 1.596812 0.009654 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3786707 1.9567335 1.7366198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1865353705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615085 A.U. after 9 cycles Convg = 0.2393D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042099 0.000018807 -0.000064167 2 1 -0.000012592 -0.000011601 0.000026297 3 1 -0.000034038 0.000003529 0.000030868 4 6 0.000071164 0.000008885 0.000059685 5 1 0.000011746 0.000011992 0.000007821 6 6 -0.000227797 -0.000191016 0.000113350 7 1 0.000011629 0.000039355 -0.000003058 8 1 -0.000001669 0.000003105 -0.000016057 9 6 0.000208677 0.000065006 -0.000232011 10 1 -0.000022572 0.000044512 -0.000021612 11 1 -0.000023523 0.000020929 0.000014742 12 6 -0.000126586 -0.000026217 0.000130616 13 1 0.000049043 -0.000002684 -0.000010478 14 6 0.000081498 0.000049647 0.000041538 15 1 0.000001697 -0.000018461 -0.000058979 16 1 -0.000028776 -0.000015787 -0.000018554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232011 RMS 0.000076339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233112 RMS 0.000044469 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -8.51D-07 DEPred=-6.19D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.20D-02 DXMaxT set to 1.34D+00 ITU= 0 1 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00169 0.00258 0.00726 0.01324 0.01895 Eigenvalues --- 0.02657 0.02690 0.02738 0.03827 0.04283 Eigenvalues --- 0.04809 0.05180 0.05356 0.09519 0.10511 Eigenvalues --- 0.12900 0.13675 0.14980 0.15647 0.16000 Eigenvalues --- 0.16027 0.16195 0.16415 0.20781 0.21039 Eigenvalues --- 0.22946 0.25749 0.29162 0.33963 0.36342 Eigenvalues --- 0.36648 0.37076 0.37189 0.37229 0.37239 Eigenvalues --- 0.37250 0.37280 0.37352 0.38669 0.53752 Eigenvalues --- 0.55076 0.59664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.14822199D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29669 0.24757 -1.50628 0.84842 0.11360 Iteration 1 RMS(Cart)= 0.00213719 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02858 0.00000 0.00001 -0.00002 0.00000 2.02857 R2 2.03118 -0.00002 -0.00003 0.00002 -0.00002 2.03116 R3 2.48755 0.00000 -0.00004 0.00003 0.00000 2.48755 R4 2.03089 0.00001 0.00001 -0.00002 0.00000 2.03088 R5 2.85446 0.00008 0.00003 0.00005 0.00008 2.85453 R6 2.05099 0.00004 -0.00001 0.00005 0.00004 2.05103 R7 2.04930 0.00002 -0.00001 0.00004 0.00002 2.04932 R8 2.92194 -0.00023 0.00001 -0.00027 -0.00026 2.92168 R9 2.05179 -0.00004 -0.00007 0.00002 -0.00005 2.05174 R10 2.05608 0.00002 0.00000 0.00003 0.00003 2.05610 R11 2.86355 0.00008 -0.00001 0.00012 0.00011 2.86366 R12 2.03502 -0.00003 -0.00001 -0.00003 -0.00005 2.03498 R13 2.48809 0.00001 -0.00002 0.00003 0.00001 2.48810 R14 2.02716 0.00001 0.00006 -0.00002 0.00004 2.02721 R15 2.02847 -0.00001 -0.00001 -0.00001 -0.00002 2.02845 A1 2.02881 0.00004 0.00007 0.00002 0.00009 2.02890 A2 2.12530 -0.00001 0.00001 -0.00003 -0.00002 2.12528 A3 2.12908 -0.00003 -0.00009 0.00001 -0.00008 2.12900 A4 2.09040 0.00001 -0.00005 0.00009 0.00004 2.09044 A5 2.17003 -0.00004 -0.00007 -0.00003 -0.00010 2.16993 A6 2.02260 0.00002 0.00012 -0.00006 0.00006 2.02266 A7 1.92506 -0.00004 0.00011 -0.00021 -0.00010 1.92496 A8 1.90629 0.00001 0.00017 -0.00014 0.00003 1.90632 A9 1.95384 0.00004 -0.00012 0.00018 0.00006 1.95390 A10 1.86924 0.00000 0.00013 -0.00018 -0.00005 1.86919 A11 1.91055 0.00001 -0.00009 0.00021 0.00012 1.91066 A12 1.89671 -0.00002 -0.00019 0.00013 -0.00006 1.89665 A13 1.89327 0.00002 -0.00016 0.00016 0.00000 1.89327 A14 1.90180 0.00003 -0.00004 0.00008 0.00004 1.90184 A15 2.02207 -0.00008 -0.00023 0.00005 -0.00018 2.02190 A16 1.85957 -0.00001 0.00009 -0.00003 0.00005 1.85962 A17 1.89841 0.00003 0.00022 -0.00012 0.00011 1.89852 A18 1.88220 0.00002 0.00014 -0.00015 -0.00001 1.88219 A19 1.99200 0.00007 0.00020 0.00003 0.00022 1.99222 A20 2.22133 -0.00014 -0.00026 -0.00017 -0.00043 2.22091 A21 2.06952 0.00007 0.00007 0.00015 0.00022 2.06973 A22 2.14606 -0.00006 -0.00011 -0.00010 -0.00021 2.14585 A23 2.11411 0.00000 0.00002 0.00003 0.00006 2.11417 A24 2.02301 0.00006 0.00009 0.00007 0.00016 2.02317 D1 -0.00750 0.00002 0.00040 -0.00017 0.00022 -0.00727 D2 -3.12949 0.00001 0.00019 0.00027 0.00046 -3.12903 D3 3.13575 -0.00001 0.00032 -0.00054 -0.00022 3.13553 D4 0.01376 -0.00001 0.00011 -0.00010 0.00001 0.01377 D5 -2.03445 0.00001 -0.00266 0.00037 -0.00229 -2.03674 D6 0.01543 -0.00001 -0.00234 -0.00005 -0.00239 0.01304 D7 2.11684 0.00000 -0.00254 0.00013 -0.00241 2.11444 D8 1.12605 0.00000 -0.00286 0.00080 -0.00207 1.12398 D9 -3.10725 -0.00002 -0.00254 0.00037 -0.00217 -3.10942 D10 -1.00584 0.00000 -0.00274 0.00056 -0.00219 -1.00802 D11 -0.89543 -0.00003 -0.00113 -0.00125 -0.00238 -0.89781 D12 -2.91328 -0.00004 -0.00113 -0.00134 -0.00247 -2.91575 D13 1.24455 -0.00003 -0.00112 -0.00124 -0.00236 1.24219 D14 -3.03559 0.00000 -0.00113 -0.00125 -0.00237 -3.03796 D15 1.22974 -0.00002 -0.00113 -0.00133 -0.00246 1.22728 D16 -0.89561 -0.00001 -0.00112 -0.00124 -0.00235 -0.89796 D17 1.21155 0.00000 -0.00112 -0.00122 -0.00234 1.20921 D18 -0.80630 -0.00001 -0.00112 -0.00131 -0.00243 -0.80873 D19 -2.93165 0.00000 -0.00111 -0.00121 -0.00232 -2.93398 D20 -2.92742 0.00001 0.00053 0.00201 0.00254 -2.92488 D21 0.24277 -0.00001 0.00019 0.00169 0.00188 0.24465 D22 -0.79015 0.00000 0.00034 0.00216 0.00250 -0.78765 D23 2.38004 -0.00002 0.00000 0.00184 0.00184 2.38188 D24 1.22001 0.00002 0.00063 0.00198 0.00261 1.22262 D25 -1.89298 0.00000 0.00029 0.00166 0.00195 -1.89103 D26 -0.02431 0.00001 0.00032 -0.00010 0.00022 -0.02409 D27 3.11495 -0.00001 0.00002 0.00018 0.00020 3.11514 D28 -3.13618 -0.00001 -0.00004 -0.00043 -0.00047 -3.13665 D29 0.00307 -0.00003 -0.00034 -0.00015 -0.00049 0.00258 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-3.091326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.966851 1.233461 0.655348 2 1 0 5.938997 0.908930 0.974658 3 1 0 4.767021 1.169976 -0.398849 4 6 0 4.071894 1.684711 1.508702 5 1 0 4.307570 1.727680 2.556357 6 6 0 2.683757 2.140928 1.125667 7 1 0 2.559685 3.196075 1.347643 8 1 0 2.551473 2.022493 0.055846 9 6 0 1.587327 1.328865 1.852834 10 1 0 1.788133 0.271900 1.706828 11 1 0 0.627352 1.529894 1.381799 12 6 0 1.441437 1.597170 3.337127 13 1 0 0.827914 0.880333 3.856133 14 6 0 1.949959 2.602107 4.019081 15 1 0 2.566307 3.357890 3.572202 16 1 0 1.763462 2.710007 5.070645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073474 0.000000 3 H 1.074845 1.824333 0.000000 4 C 1.316354 2.091198 2.094493 0.000000 5 H 2.071893 2.415300 3.042264 1.074696 0.000000 6 C 2.501442 3.483849 2.758057 1.510554 2.203274 7 H 3.182071 4.097547 3.468089 2.144047 2.583075 8 H 2.610752 3.682330 2.417061 2.129922 3.069747 9 C 3.586678 4.459212 3.899458 2.533402 2.837908 10 H 3.483455 4.262810 3.756885 2.692741 3.031263 11 H 4.409859 5.363295 4.520742 3.450354 3.868166 12 C 4.444409 5.126692 5.019912 3.204701 2.973441 13 H 5.244095 5.867443 5.805629 4.084222 3.809911 14 C 4.721179 5.296015 5.431845 3.412657 2.909040 15 H 4.334034 4.911178 5.039777 3.053580 2.592590 16 H 5.651260 6.120137 6.427162 4.366638 3.709325 6 7 8 9 10 6 C 0.000000 7 H 1.085358 0.000000 8 H 1.084455 1.745308 0.000000 9 C 1.546085 2.164988 2.154035 0.000000 10 H 2.152477 3.045506 2.524482 1.085733 0.000000 11 H 2.160502 2.551713 2.388105 1.088044 1.742299 12 C 2.594145 2.786579 3.489969 1.515386 2.129415 13 H 3.533936 3.828083 4.326358 2.188857 2.431403 14 C 3.020429 2.803774 4.050309 2.538754 3.286725 15 H 2.735019 2.230447 3.761418 2.834003 3.688971 16 H 4.090678 3.838095 5.122679 3.506120 4.154544 11 12 13 14 15 11 H 0.000000 12 C 2.119096 0.000000 13 H 2.566025 1.076863 0.000000 14 C 3.139138 1.316645 2.061563 0.000000 15 H 3.449490 2.102553 3.039888 1.072751 0.000000 16 H 4.036210 2.084992 2.387048 1.073410 1.819242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614736 0.379779 -0.280587 2 1 0 -3.153910 1.149858 -0.798869 3 1 0 -3.187503 -0.475333 0.029273 4 6 0 -1.324790 0.479998 -0.038133 5 1 0 -0.785484 1.348668 -0.369091 6 6 0 -0.506983 -0.573483 0.671192 7 1 0 -0.110414 -0.179066 1.601337 8 1 0 -1.147450 -1.410354 0.927107 9 6 0 0.655877 -1.090562 -0.206741 10 1 0 0.254407 -1.383037 -1.172192 11 1 0 1.065858 -1.991836 0.244324 12 6 0 1.798985 -0.120507 -0.427405 13 1 0 2.485848 -0.417880 -1.201628 14 6 0 2.038159 0.992908 0.233396 15 1 0 1.403516 1.352290 1.020078 16 1 0 2.896063 1.597888 0.009323 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712520 1.9584266 1.7378862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2067313665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615541 A.U. after 9 cycles Convg = 0.1856D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024836 -0.000005505 -0.000051290 2 1 -0.000003741 0.000002872 0.000017342 3 1 -0.000019887 0.000009840 0.000021361 4 6 0.000052045 -0.000008188 0.000044604 5 1 0.000011864 0.000005252 -0.000009648 6 6 -0.000163440 -0.000128903 0.000075718 7 1 0.000004232 0.000024443 -0.000002015 8 1 0.000003208 0.000002340 -0.000010608 9 6 0.000139387 0.000053078 -0.000172693 10 1 -0.000013664 0.000036020 -0.000009621 11 1 -0.000013561 0.000012430 0.000004478 12 6 -0.000046528 -0.000041247 0.000106387 13 1 0.000015008 0.000015337 -0.000009026 14 6 0.000052100 0.000047623 0.000036758 15 1 -0.000017267 -0.000016720 -0.000029163 16 1 -0.000024592 -0.000008669 -0.000012584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172693 RMS 0.000053564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156043 RMS 0.000028751 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -4.56D-07 DEPred=-3.09D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.07D-02 DXMaxT set to 1.34D+00 ITU= 0 0 1 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00151 0.00238 0.00719 0.01454 0.02025 Eigenvalues --- 0.02664 0.02705 0.02851 0.03808 0.04282 Eigenvalues --- 0.04884 0.05195 0.05378 0.09347 0.10259 Eigenvalues --- 0.12930 0.13603 0.14942 0.15445 0.16000 Eigenvalues --- 0.16025 0.16148 0.16273 0.20362 0.20872 Eigenvalues --- 0.22669 0.25840 0.28762 0.34202 0.35872 Eigenvalues --- 0.36687 0.37139 0.37188 0.37229 0.37233 Eigenvalues --- 0.37248 0.37275 0.37414 0.38562 0.44701 Eigenvalues --- 0.54016 0.59332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.00180542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62066 -0.36993 -0.89638 0.80023 -0.15458 Iteration 1 RMS(Cart)= 0.00120081 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02857 0.00000 -0.00001 0.00001 0.00000 2.02857 R2 2.03116 -0.00002 -0.00002 -0.00002 -0.00004 2.03112 R3 2.48755 0.00001 0.00003 -0.00002 0.00001 2.48755 R4 2.03088 -0.00001 -0.00001 -0.00002 -0.00003 2.03085 R5 2.85453 0.00006 0.00028 -0.00011 0.00017 2.85470 R6 2.05103 0.00002 0.00006 0.00002 0.00007 2.05110 R7 2.04932 0.00001 0.00003 0.00001 0.00004 2.04937 R8 2.92168 -0.00016 -0.00050 -0.00009 -0.00059 2.92109 R9 2.05174 -0.00004 -0.00008 -0.00002 -0.00010 2.05164 R10 2.05610 0.00001 0.00007 -0.00002 0.00005 2.05615 R11 2.86366 0.00009 0.00027 0.00008 0.00035 2.86401 R12 2.03498 -0.00002 -0.00007 0.00000 -0.00007 2.03490 R13 2.48810 0.00002 0.00000 0.00003 0.00003 2.48813 R14 2.02721 -0.00001 -0.00001 -0.00001 -0.00001 2.02719 R15 2.02845 -0.00001 -0.00002 -0.00001 -0.00003 2.02842 A1 2.02890 0.00003 0.00017 0.00002 0.00019 2.02909 A2 2.12528 -0.00001 -0.00002 -0.00004 -0.00006 2.12522 A3 2.12900 -0.00002 -0.00015 0.00002 -0.00013 2.12887 A4 2.09044 0.00001 -0.00005 0.00012 0.00008 2.09052 A5 2.16993 -0.00003 -0.00014 -0.00005 -0.00019 2.16974 A6 2.02266 0.00003 0.00018 -0.00006 0.00012 2.02278 A7 1.92496 -0.00002 -0.00001 -0.00019 -0.00021 1.92475 A8 1.90632 -0.00002 -0.00002 -0.00011 -0.00013 1.90619 A9 1.95390 0.00006 0.00024 0.00005 0.00029 1.95419 A10 1.86919 0.00000 -0.00016 0.00000 -0.00015 1.86904 A11 1.91066 -0.00001 0.00008 0.00005 0.00013 1.91080 A12 1.89665 -0.00001 -0.00014 0.00020 0.00006 1.89670 A13 1.89327 -0.00001 0.00005 0.00003 0.00008 1.89335 A14 1.90184 0.00000 0.00001 -0.00001 0.00001 1.90185 A15 2.02190 0.00000 -0.00011 0.00011 0.00000 2.02190 A16 1.85962 0.00000 -0.00002 0.00003 0.00001 1.85963 A17 1.89852 0.00001 0.00013 -0.00006 0.00007 1.89858 A18 1.88219 -0.00001 -0.00005 -0.00011 -0.00016 1.88202 A19 1.99222 0.00003 0.00011 0.00007 0.00019 1.99241 A20 2.22091 -0.00005 -0.00026 -0.00012 -0.00038 2.22053 A21 2.06973 0.00002 0.00015 0.00003 0.00018 2.06991 A22 2.14585 -0.00003 -0.00021 -0.00004 -0.00025 2.14560 A23 2.11417 0.00000 -0.00002 0.00001 -0.00001 2.11416 A24 2.02317 0.00004 0.00023 0.00003 0.00026 2.02342 D1 -0.00727 0.00000 0.00006 0.00024 0.00030 -0.00698 D2 -3.12903 0.00000 0.00004 -0.00047 -0.00043 -3.12946 D3 3.13553 0.00000 0.00001 0.00038 0.00038 3.13592 D4 0.01377 0.00000 -0.00002 -0.00032 -0.00034 0.01343 D5 -2.03674 0.00001 -0.00040 0.00035 -0.00004 -2.03679 D6 0.01304 -0.00001 -0.00061 0.00018 -0.00043 0.01261 D7 2.11444 0.00000 -0.00066 0.00039 -0.00027 2.11417 D8 1.12398 0.00001 -0.00042 -0.00033 -0.00074 1.12324 D9 -3.10942 -0.00001 -0.00063 -0.00050 -0.00113 -3.11055 D10 -1.00802 0.00000 -0.00067 -0.00029 -0.00097 -1.00899 D11 -0.89781 -0.00001 -0.00122 -0.00050 -0.00172 -0.89953 D12 -2.91575 -0.00001 -0.00122 -0.00056 -0.00178 -2.91753 D13 1.24219 0.00000 -0.00109 -0.00048 -0.00157 1.24062 D14 -3.03796 -0.00001 -0.00142 -0.00033 -0.00175 -3.03971 D15 1.22728 -0.00001 -0.00142 -0.00038 -0.00181 1.22548 D16 -0.89796 0.00000 -0.00129 -0.00031 -0.00160 -0.89956 D17 1.20921 0.00000 -0.00120 -0.00047 -0.00167 1.20754 D18 -0.80873 0.00000 -0.00120 -0.00053 -0.00173 -0.81046 D19 -2.93398 0.00001 -0.00107 -0.00045 -0.00152 -2.93549 D20 -2.92488 0.00000 0.00174 0.00051 0.00225 -2.92262 D21 0.24465 0.00001 0.00181 0.00098 0.00279 0.24744 D22 -0.78765 0.00000 0.00183 0.00058 0.00241 -0.78524 D23 2.38188 0.00001 0.00190 0.00105 0.00295 2.38483 D24 1.22262 0.00000 0.00184 0.00053 0.00237 1.22499 D25 -1.89103 0.00001 0.00191 0.00100 0.00291 -1.88813 D26 -0.02409 0.00001 -0.00033 0.00031 -0.00002 -0.02411 D27 3.11514 -0.00002 -0.00013 -0.00075 -0.00088 3.11426 D28 -3.13665 0.00001 -0.00025 0.00079 0.00054 -3.13611 D29 0.00258 -0.00001 -0.00005 -0.00027 -0.00032 0.00226 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004231 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.251644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.966767 1.233020 0.655743 2 1 0 5.939045 0.908911 0.975072 3 1 0 4.766574 1.168907 -0.398324 4 6 0 4.071946 1.684673 1.509031 5 1 0 4.307912 1.728687 2.556563 6 6 0 2.683771 2.140821 1.125693 7 1 0 2.559938 3.196111 1.347314 8 1 0 2.551823 2.022265 0.055820 9 6 0 1.587161 1.329295 1.852528 10 1 0 1.786730 0.272307 1.705390 11 1 0 0.627082 1.531820 1.382286 12 6 0 1.442249 1.596425 3.337317 13 1 0 0.830153 0.878578 3.856533 14 6 0 1.949860 2.602026 4.019002 15 1 0 2.564358 3.358882 3.571406 16 1 0 1.763773 2.709692 5.070647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073472 0.000000 3 H 1.074823 1.824418 0.000000 4 C 1.316357 2.091167 2.094404 0.000000 5 H 2.071930 2.415314 3.042217 1.074682 0.000000 6 C 2.501404 3.483833 2.757773 1.510644 2.203424 7 H 3.181953 4.097342 3.467860 2.144006 2.582834 8 H 2.610511 3.682099 2.416525 2.129921 3.069813 9 C 3.586545 4.459321 3.898811 2.533464 2.838603 10 H 3.483872 4.263842 3.756192 2.693613 3.033463 11 H 4.410217 5.363841 4.520805 3.450582 3.868616 12 C 4.443550 5.125822 5.018857 3.204017 2.973061 13 H 5.242353 5.865536 5.803750 4.082864 3.808860 14 C 4.720956 5.295824 5.431435 3.412440 2.908928 15 H 4.334968 4.912415 5.040288 3.054372 2.593728 16 H 5.650762 6.119595 6.426545 4.366170 3.708859 6 7 8 9 10 6 C 0.000000 7 H 1.085397 0.000000 8 H 1.084479 1.745261 0.000000 9 C 1.545774 2.164841 2.153820 0.000000 10 H 2.152226 3.045439 2.523649 1.085681 0.000000 11 H 2.160253 2.550886 2.388446 1.088069 1.742284 12 C 2.594036 2.787173 3.490088 1.515571 2.129587 13 H 3.533645 3.828746 4.326383 2.189119 2.431053 14 C 3.020360 2.804113 4.050345 2.538702 3.287401 15 H 2.734857 2.230045 3.761123 2.833493 3.689670 16 H 4.090559 3.838449 5.122702 3.506135 4.155277 11 12 13 14 15 11 H 0.000000 12 C 2.119155 0.000000 13 H 2.567072 1.076825 0.000000 14 C 3.138050 1.316661 2.061653 0.000000 15 H 3.447237 2.102423 3.039847 1.072745 0.000000 16 H 4.035277 2.084988 2.387195 1.073396 1.819371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614465 0.379963 -0.280709 2 1 0 -3.153671 1.150482 -0.798300 3 1 0 -3.186978 -0.475609 0.028272 4 6 0 -1.324586 0.480238 -0.037904 5 1 0 -0.785416 1.349462 -0.367581 6 6 0 -0.506950 -0.573774 0.671021 7 1 0 -0.110711 -0.179741 1.601516 8 1 0 -1.147719 -1.410570 0.926526 9 6 0 0.655837 -1.090726 -0.206535 10 1 0 0.254441 -1.384431 -1.171585 11 1 0 1.066654 -1.991252 0.245324 12 6 0 1.798403 -0.119989 -0.428273 13 1 0 2.484172 -0.416298 -1.203821 14 6 0 2.038218 0.992585 0.233743 15 1 0 1.404647 1.350291 1.022041 16 1 0 2.895846 1.597888 0.009554 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694733 1.9587469 1.7382010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2108247099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615738 A.U. after 8 cycles Convg = 0.7654D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013153 -0.000002501 -0.000013926 2 1 -0.000001266 -0.000004280 0.000002647 3 1 -0.000004858 -0.000003563 0.000004483 4 6 0.000024569 0.000038088 0.000008819 5 1 -0.000002431 -0.000017517 -0.000003584 6 6 -0.000031070 -0.000030854 0.000014702 7 1 0.000002008 0.000002103 -0.000000056 8 1 -0.000004169 -0.000001519 0.000002080 9 6 0.000020661 -0.000001752 -0.000034373 10 1 -0.000001330 0.000008880 -0.000003831 11 1 -0.000002868 0.000000796 0.000003856 12 6 -0.000016869 0.000003277 0.000014207 13 1 0.000010619 -0.000001009 -0.000000287 14 6 -0.000022262 0.000033069 0.000001077 15 1 0.000007314 -0.000013574 0.000002324 16 1 0.000008799 -0.000009644 0.000001861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038088 RMS 0.000014016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026898 RMS 0.000007991 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.96D-07 DEPred=-1.25D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.54D-03 DXMaxT set to 1.34D+00 ITU= 0 0 0 1 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00153 0.00216 0.00765 0.01598 0.02018 Eigenvalues --- 0.02664 0.02701 0.03069 0.03804 0.04337 Eigenvalues --- 0.04890 0.05175 0.05299 0.09168 0.10092 Eigenvalues --- 0.12942 0.13574 0.14472 0.15616 0.15999 Eigenvalues --- 0.16019 0.16050 0.16261 0.19728 0.21063 Eigenvalues --- 0.22318 0.25528 0.27753 0.31310 0.34656 Eigenvalues --- 0.36567 0.37097 0.37163 0.37195 0.37229 Eigenvalues --- 0.37246 0.37285 0.37297 0.37475 0.39688 Eigenvalues --- 0.53986 0.59310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.23238493D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.70234 0.61790 -0.32148 -0.29755 0.29878 Iteration 1 RMS(Cart)= 0.00028808 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02857 0.00000 -0.00001 0.00001 0.00000 2.02857 R2 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R3 2.48755 0.00001 0.00001 0.00001 0.00002 2.48757 R4 2.03085 0.00000 0.00000 -0.00001 -0.00001 2.03085 R5 2.85470 0.00002 0.00010 -0.00002 0.00008 2.85478 R6 2.05110 0.00000 0.00001 0.00000 0.00001 2.05112 R7 2.04937 0.00000 0.00001 0.00000 0.00000 2.04937 R8 2.92109 -0.00002 -0.00012 -0.00002 -0.00013 2.92095 R9 2.05164 -0.00001 -0.00002 -0.00001 -0.00003 2.05161 R10 2.05615 0.00000 0.00002 -0.00001 0.00001 2.05616 R11 2.86401 0.00002 0.00006 0.00003 0.00009 2.86411 R12 2.03490 -0.00001 -0.00002 0.00000 -0.00002 2.03489 R13 2.48813 0.00001 -0.00001 0.00002 0.00001 2.48814 R14 2.02719 -0.00001 -0.00001 -0.00001 -0.00001 2.02718 R15 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 A1 2.02909 0.00000 0.00005 -0.00001 0.00004 2.02913 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 2.12887 0.00000 -0.00005 0.00002 -0.00003 2.12884 A4 2.09052 0.00000 -0.00005 0.00005 -0.00001 2.09051 A5 2.16974 0.00000 -0.00003 0.00000 -0.00003 2.16971 A6 2.02278 0.00001 0.00008 -0.00005 0.00003 2.02281 A7 1.92475 -0.00001 0.00003 -0.00008 -0.00005 1.92470 A8 1.90619 -0.00001 -0.00001 -0.00002 -0.00002 1.90616 A9 1.95419 0.00003 0.00008 0.00003 0.00012 1.95430 A10 1.86904 0.00000 -0.00004 0.00000 -0.00004 1.86900 A11 1.91080 -0.00001 0.00000 0.00001 0.00001 1.91081 A12 1.89670 -0.00001 -0.00008 0.00005 -0.00002 1.89668 A13 1.89335 -0.00001 0.00002 0.00000 0.00002 1.89337 A14 1.90185 0.00000 -0.00001 0.00002 0.00001 1.90187 A15 2.02190 0.00001 -0.00003 0.00003 0.00001 2.02190 A16 1.85963 0.00000 -0.00003 0.00002 -0.00001 1.85962 A17 1.89858 0.00000 0.00007 -0.00004 0.00003 1.89861 A18 1.88202 -0.00001 -0.00003 -0.00002 -0.00006 1.88197 A19 1.99241 0.00000 -0.00002 0.00003 0.00001 1.99242 A20 2.22053 0.00001 0.00002 -0.00004 -0.00002 2.22051 A21 2.06991 0.00000 0.00001 0.00000 0.00001 2.06992 A22 2.14560 0.00000 -0.00003 -0.00001 -0.00004 2.14556 A23 2.11416 0.00000 -0.00003 0.00001 -0.00002 2.11414 A24 2.02342 0.00000 0.00005 0.00000 0.00006 2.02348 D1 -0.00698 0.00000 -0.00003 -0.00014 -0.00017 -0.00715 D2 -3.12946 0.00001 0.00024 -0.00003 0.00021 -3.12925 D3 3.13592 -0.00001 -0.00020 -0.00008 -0.00029 3.13563 D4 0.01343 0.00000 0.00006 0.00003 0.00009 0.01352 D5 -2.03679 0.00000 0.00020 0.00016 0.00037 -2.03642 D6 0.01261 0.00000 0.00017 0.00011 0.00028 0.01289 D7 2.11417 -0.00001 0.00012 0.00018 0.00031 2.11447 D8 1.12324 0.00001 0.00046 0.00027 0.00073 1.12397 D9 -3.11055 0.00001 0.00042 0.00021 0.00064 -3.10991 D10 -1.00899 0.00000 0.00038 0.00029 0.00067 -1.00832 D11 -0.89953 0.00000 0.00017 -0.00014 0.00003 -0.89950 D12 -2.91753 0.00000 0.00019 -0.00016 0.00002 -2.91750 D13 1.24062 0.00001 0.00026 -0.00017 0.00008 1.24071 D14 -3.03971 0.00000 0.00007 -0.00006 0.00001 -3.03970 D15 1.22548 0.00000 0.00009 -0.00009 0.00000 1.22548 D16 -0.89956 0.00000 0.00016 -0.00010 0.00006 -0.89950 D17 1.20754 0.00000 0.00016 -0.00010 0.00006 1.20760 D18 -0.81046 0.00000 0.00018 -0.00013 0.00005 -0.81041 D19 -2.93549 0.00001 0.00025 -0.00014 0.00011 -2.93538 D20 -2.92262 0.00000 0.00017 0.00020 0.00037 -2.92226 D21 0.24744 0.00000 -0.00008 0.00036 0.00028 0.24772 D22 -0.78524 0.00000 0.00023 0.00019 0.00042 -0.78482 D23 2.38483 0.00000 -0.00001 0.00034 0.00033 2.38516 D24 1.22499 0.00000 0.00022 0.00017 0.00039 1.22538 D25 -1.88813 0.00000 -0.00003 0.00033 0.00030 -1.88783 D26 -0.02411 -0.00001 -0.00002 -0.00024 -0.00027 -0.02438 D27 3.11426 0.00001 0.00019 0.00009 0.00029 3.11455 D28 -3.13611 -0.00001 -0.00028 -0.00008 -0.00036 -3.13648 D29 0.00226 0.00001 -0.00006 0.00025 0.00019 0.00245 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.507707D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0747 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5106 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0854 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0845 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5458 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0857 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0881 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5156 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2582 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7663 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9755 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7779 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.3172 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8966 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2799 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2164 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.9666 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.088 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4805 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.673 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.481 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9681 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.8461 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.5492 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7808 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.832 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1566 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.2271 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5971 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9338 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1324 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9336 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3997 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.3049 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6749 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.7697 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -116.6995 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.7225 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 121.1329 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.3569 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.2211 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.8107 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -51.5391 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -167.1621 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0824 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -174.1624 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 70.2147 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5409 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 69.187 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -46.4359 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -168.1914 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -167.454 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 14.1774 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -44.9908 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 136.6406 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 70.187 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -108.1816 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.3814 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.4341 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6861 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.966767 1.233020 0.655743 2 1 0 5.939045 0.908911 0.975072 3 1 0 4.766574 1.168907 -0.398324 4 6 0 4.071946 1.684673 1.509031 5 1 0 4.307912 1.728687 2.556563 6 6 0 2.683771 2.140821 1.125693 7 1 0 2.559938 3.196111 1.347314 8 1 0 2.551823 2.022265 0.055820 9 6 0 1.587161 1.329295 1.852528 10 1 0 1.786730 0.272307 1.705390 11 1 0 0.627082 1.531820 1.382286 12 6 0 1.442249 1.596425 3.337317 13 1 0 0.830153 0.878578 3.856533 14 6 0 1.949860 2.602026 4.019002 15 1 0 2.564358 3.358882 3.571406 16 1 0 1.763773 2.709692 5.070647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073472 0.000000 3 H 1.074823 1.824418 0.000000 4 C 1.316357 2.091167 2.094404 0.000000 5 H 2.071930 2.415314 3.042217 1.074682 0.000000 6 C 2.501404 3.483833 2.757773 1.510644 2.203424 7 H 3.181953 4.097342 3.467860 2.144006 2.582834 8 H 2.610511 3.682099 2.416525 2.129921 3.069813 9 C 3.586545 4.459321 3.898811 2.533464 2.838603 10 H 3.483872 4.263842 3.756192 2.693613 3.033463 11 H 4.410217 5.363841 4.520805 3.450582 3.868616 12 C 4.443550 5.125822 5.018857 3.204017 2.973061 13 H 5.242353 5.865536 5.803750 4.082864 3.808860 14 C 4.720956 5.295824 5.431435 3.412440 2.908928 15 H 4.334968 4.912415 5.040288 3.054372 2.593728 16 H 5.650762 6.119595 6.426545 4.366170 3.708859 6 7 8 9 10 6 C 0.000000 7 H 1.085397 0.000000 8 H 1.084479 1.745261 0.000000 9 C 1.545774 2.164841 2.153820 0.000000 10 H 2.152226 3.045439 2.523649 1.085681 0.000000 11 H 2.160253 2.550886 2.388446 1.088069 1.742284 12 C 2.594036 2.787173 3.490088 1.515571 2.129587 13 H 3.533645 3.828746 4.326383 2.189119 2.431053 14 C 3.020360 2.804113 4.050345 2.538702 3.287401 15 H 2.734857 2.230045 3.761123 2.833493 3.689670 16 H 4.090559 3.838449 5.122702 3.506135 4.155277 11 12 13 14 15 11 H 0.000000 12 C 2.119155 0.000000 13 H 2.567072 1.076825 0.000000 14 C 3.138050 1.316661 2.061653 0.000000 15 H 3.447237 2.102423 3.039847 1.072745 0.000000 16 H 4.035277 2.084988 2.387195 1.073396 1.819371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614465 0.379963 -0.280709 2 1 0 -3.153671 1.150482 -0.798300 3 1 0 -3.186978 -0.475609 0.028272 4 6 0 -1.324586 0.480238 -0.037904 5 1 0 -0.785416 1.349462 -0.367581 6 6 0 -0.506950 -0.573774 0.671021 7 1 0 -0.110711 -0.179741 1.601516 8 1 0 -1.147719 -1.410570 0.926526 9 6 0 0.655837 -1.090726 -0.206535 10 1 0 0.254441 -1.384431 -1.171585 11 1 0 1.066654 -1.991252 0.245324 12 6 0 1.798403 -0.119989 -0.428273 13 1 0 2.484172 -0.416298 -1.203821 14 6 0 2.038218 0.992585 0.233743 15 1 0 1.404647 1.350291 1.022041 16 1 0 2.895846 1.597888 0.009554 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694733 1.9587469 1.7382010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97538 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66513 -0.62568 -0.60940 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47581 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19533 0.27460 0.29109 0.30969 Alpha virt. eigenvalues -- 0.32088 0.33600 0.35590 0.37045 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40858 0.41994 0.51302 0.51742 Alpha virt. eigenvalues -- 0.59880 0.62283 0.84388 0.91485 0.93318 Alpha virt. eigenvalues -- 0.96474 0.98612 1.01175 1.03131 1.05966 Alpha virt. eigenvalues -- 1.07266 1.10378 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18132 1.20422 1.30075 1.33295 1.33919 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39461 1.40810 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47224 1.59949 1.64431 1.66547 Alpha virt. eigenvalues -- 1.73582 1.75847 1.99734 2.06056 2.29495 Alpha virt. eigenvalues -- 2.54713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197627 0.396616 0.399622 0.543253 -0.039349 -0.080309 2 H 0.396616 0.467617 -0.021930 -0.051676 -0.001927 0.002684 3 H 0.399622 -0.021930 0.472494 -0.054722 0.002183 -0.001778 4 C 0.543253 -0.051676 -0.054722 5.292506 0.396224 0.270642 5 H -0.039349 -0.001927 0.002183 0.396224 0.440915 -0.037765 6 C -0.080309 0.002684 -0.001778 0.270642 -0.037765 5.435335 7 H 0.000437 -0.000063 0.000082 -0.047941 -0.000478 0.384672 8 H 0.001764 0.000067 0.002423 -0.051091 0.002105 0.396050 9 C 0.000543 -0.000076 0.000034 -0.092523 -0.001411 0.254601 10 H 0.000799 -0.000012 0.000054 -0.001036 0.000056 -0.042940 11 H -0.000017 0.000001 -0.000002 0.003914 0.000018 -0.039091 12 C 0.000150 0.000001 -0.000001 0.001993 0.002483 -0.071678 13 H 0.000000 0.000000 0.000000 -0.000077 -0.000002 0.002176 14 C 0.000082 0.000000 0.000000 -0.000787 0.001912 -0.004267 15 H 0.000026 0.000000 0.000000 -0.000089 0.000120 -0.000063 16 H 0.000000 0.000000 0.000000 -0.000007 0.000035 0.000041 7 8 9 10 11 12 1 C 0.000437 0.001764 0.000543 0.000799 -0.000017 0.000150 2 H -0.000063 0.000067 -0.000076 -0.000012 0.000001 0.000001 3 H 0.000082 0.002423 0.000034 0.000054 -0.000002 -0.000001 4 C -0.047941 -0.051091 -0.092523 -0.001036 0.003914 0.001993 5 H -0.000478 0.002105 -0.001411 0.000056 0.000018 0.002483 6 C 0.384672 0.396050 0.254601 -0.042940 -0.039091 -0.071678 7 H 0.507650 -0.023890 -0.046594 0.003360 -0.000845 -0.002212 8 H -0.023890 0.491203 -0.039836 -0.000656 -0.002524 0.003141 9 C -0.046594 -0.039836 5.452472 0.381803 0.384879 0.264563 10 H 0.003360 -0.000656 0.381803 0.505612 -0.026780 -0.047599 11 H -0.000845 -0.002524 0.384879 -0.026780 0.502886 -0.049782 12 C -0.002212 0.003141 0.264563 -0.047599 -0.049782 5.257825 13 H 0.000005 -0.000028 -0.040846 -0.001425 0.000125 0.403747 14 C 0.000830 -0.000040 -0.069931 0.001860 -0.000075 0.543322 15 H 0.001448 0.000021 -0.002592 0.000039 0.000066 -0.051210 16 H -0.000023 0.000000 0.002439 -0.000046 -0.000059 -0.051107 13 14 15 16 1 C 0.000000 0.000082 0.000026 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000077 -0.000787 -0.000089 -0.000007 5 H -0.000002 0.001912 0.000120 0.000035 6 C 0.002176 -0.004267 -0.000063 0.000041 7 H 0.000005 0.000830 0.001448 -0.000023 8 H -0.000028 -0.000040 0.000021 0.000000 9 C -0.040846 -0.069931 -0.002592 0.002439 10 H -0.001425 0.001860 0.000039 -0.000046 11 H 0.000125 -0.000075 0.000066 -0.000059 12 C 0.403747 0.543322 -0.051210 -0.051107 13 H 0.460179 -0.045092 0.002263 -0.002687 14 C -0.045092 5.213203 0.398279 0.397769 15 H 0.002263 0.398279 0.465384 -0.022117 16 H -0.002687 0.397769 -0.022117 0.463661 Mulliken atomic charges: 1 1 C -0.421244 2 H 0.208698 3 H 0.201542 4 C -0.208581 5 H 0.234882 6 C -0.468310 7 H 0.223563 8 H 0.221291 9 C -0.447525 10 H 0.226911 11 H 0.227286 12 C -0.203638 13 H 0.221662 14 C -0.437065 15 H 0.208427 16 H 0.212102 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011004 4 C 0.026301 6 C -0.023456 9 C 0.006672 12 C 0.018024 14 C -0.016536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2282 Y= -0.3784 Z= -0.0421 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7178 YY= -37.6401 ZZ= -40.0139 XY= 0.8771 XZ= -0.6976 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0728 YY= 1.1505 ZZ= -1.2233 XY= 0.8771 XZ= -0.6976 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4402 YYY= -0.5142 ZZZ= 0.6919 XYY= 1.0214 XXY= 1.1165 XXZ= -6.7552 XZZ= 2.3365 YZZ= -0.7209 YYZ= 0.3032 XYZ= 4.2528 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.9685 YYYY= -195.5521 ZZZZ= -100.8885 XXXY= 13.6572 XXXZ= -6.6300 YYYX= 2.3286 YYYZ= -2.2267 ZZZX= -2.7109 ZZZY= 2.5348 XXYY= -146.2505 XXZZ= -145.7433 YYZZ= -49.1551 XXYZ= -6.1438 YYXZ= 3.9337 ZZXY= -1.4506 N-N= 2.192108247099D+02 E-N=-9.766094783118D+02 KE= 2.312731720163D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|05-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer10_321G||0,1|C,4.9667669222,1.233020 1572,0.6557425802|H,5.9390447651,0.9089110824,0.9750719781|H,4.7665741 472,1.1689068076,-0.3983242394|C,4.071945756,1.6846732293,1.5090306967 |H,4.3079116088,1.7286865035,2.5565633704|C,2.6837712876,2.1408207352, 1.1256930484|H,2.5599377824,3.1961107453,1.3473140843|H,2.5518228553,2 .0222652827,0.05581997|C,1.5871605727,1.3292951577,1.8525276142|H,1.78 6729754,0.272306554,1.7053903138|H,0.6270818923,1.5318200816,1.3822859 344|C,1.4422486279,1.596425258,3.3373167422|H,0.8301526698,0.878578030 9,3.8565327669|C,1.9498595313,2.6020263618,4.019002184|H,2.5643577451, 3.3588819957,3.5714059968|H,1.7637727222,2.7096917269,5.0706474689||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-231.6896157|RMSD=7.654e-009|RMSF= 1.402e-005|Dipole=-0.1643771,-0.0488433,-0.0330327|Quadrupole=-0.31510 49,-0.7982134,1.1133183,0.5510423,0.2242938,0.3650281|PG=C01 [X(C6H10) ]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 10:35:55 2013.