Entering Link 1 = C:\G09W\l1.exe PID= 3640. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 22-Oct-2012 ****************************************** %mem=250MB %chk=H:\Thirdyearlabs\ComputationalPhysical\Cope\Gaucheplanaroneinoneout.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; -------------------------- Gauche, planar, 1 in 1 out -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.36139 4.38355 -0.47264 C -1.71756 4.45572 0.25343 H -1.57793 4.24021 1.29216 H -2.38868 3.73935 -0.17239 C -2.30881 5.86911 0.09737 H -1.65858 6.71345 0.00144 C 0.60451 5.41458 0.14022 H 0.04941 3.40152 -0.36421 H -0.50102 4.59906 -1.51137 C -3.65265 6.04352 0.08154 H -4.30288 5.19918 0.17747 H -4.06345 7.02555 -0.02689 C 0.12066 6.56154 0.6759 H 0.79178 7.27791 1.10172 H -0.93247 6.75075 0.67302 H 1.65764 5.22537 0.14309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(1,9) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,10) 1.3552 estimate D2E/DX2 ! ! R10 R(7,13) 1.3552 estimate D2E/DX2 ! ! R11 R(7,16) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(2,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(1,7,13) 120.0 estimate D2E/DX2 ! ! A17 A(1,7,16) 120.0 estimate D2E/DX2 ! ! A18 A(13,7,16) 120.0 estimate D2E/DX2 ! ! A19 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A20 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A22 A(7,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(7,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(9,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,13) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,16) 150.0 estimate D2E/DX2 ! ! D12 D(8,1,7,13) -150.0 estimate D2E/DX2 ! ! D13 D(8,1,7,16) 30.0 estimate D2E/DX2 ! ! D14 D(9,1,7,13) 90.0 estimate D2E/DX2 ! ! D15 D(9,1,7,16) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,5,10) 150.0 estimate D2E/DX2 ! ! D18 D(3,2,5,6) 90.0 estimate D2E/DX2 ! ! D19 D(3,2,5,10) -90.0 estimate D2E/DX2 ! ! D20 D(4,2,5,6) -150.0 estimate D2E/DX2 ! ! D21 D(4,2,5,10) 30.0 estimate D2E/DX2 ! ! D22 D(2,5,10,11) 0.0002 estimate D2E/DX2 ! ! D23 D(2,5,10,12) -180.0 estimate D2E/DX2 ! ! D24 D(6,5,10,11) -179.9998 estimate D2E/DX2 ! ! D25 D(6,5,10,12) 0.0 estimate D2E/DX2 ! ! D26 D(1,7,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(1,7,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(16,7,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(16,7,13,15) 180.0 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 -0.361389 4.383547 -0.472639 2 6 0 -1.717564 4.455723 0.253432 3 1 0 -1.577930 4.240211 1.292160 4 1 0 -2.388677 3.739353 -0.172387 5 6 0 -2.308809 5.869115 0.097370 6 1 0 -1.658580 6.713448 0.001438 7 6 0 0.604511 5.414585 0.140221 8 1 0 0.049411 3.401515 -0.364207 9 1 0 -0.501024 4.599059 -1.511368 10 6 0 -3.652647 6.043515 0.081537 11 1 0 -4.302876 5.199182 0.177472 12 1 0 -4.063447 7.025547 -0.026895 13 6 0 0.120665 6.561542 0.675897 14 1 0 0.791777 7.277913 1.101716 15 1 0 -0.932469 6.750753 0.673022 16 1 0 1.657645 5.225374 0.143095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.148263 1.070000 0.000000 4 H 2.148263 1.070000 1.747303 0.000000 5 C 2.514809 1.540000 2.148263 2.148263 0.000000 6 H 2.708485 2.272510 2.790944 3.067328 1.070000 7 C 1.540000 2.514809 2.732978 3.444314 2.948875 8 H 1.070000 2.148263 2.468846 2.468846 3.444314 9 H 1.070000 2.148263 3.024610 2.468846 2.732978 10 C 3.727598 2.509019 3.003658 2.640315 1.355200 11 H 4.077159 2.691159 3.096367 2.432625 2.105120 12 H 4.569911 3.490808 3.959267 3.691218 2.105120 13 C 2.509019 2.827019 2.941697 3.870547 2.591620 14 H 3.490808 3.870547 3.857384 4.925447 3.550642 15 H 2.691159 2.461624 2.665103 3.450187 1.732909 16 H 2.272510 3.463607 3.572092 4.322095 4.018613 6 7 8 9 10 6 H 0.000000 7 C 2.613022 0.000000 8 H 3.744306 2.148263 0.000000 9 H 2.845902 2.148263 1.747303 0.000000 10 C 2.105120 4.303765 4.569911 3.815302 0.000000 11 H 3.052261 4.912254 4.739982 4.203143 1.070000 12 H 2.425200 4.940947 5.492083 4.558768 1.070000 13 C 1.908843 1.355200 3.327561 3.003658 3.854802 14 H 2.744718 2.105120 4.210284 3.959267 4.724130 15 H 0.989774 2.105120 3.641061 3.096368 2.872178 16 H 3.637551 1.070000 2.483995 2.790944 5.373299 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 C 4.655338 4.268021 0.000000 14 H 5.579502 4.991057 1.070000 0.000000 15 H 3.743339 3.220003 1.070000 1.853294 0.000000 16 H 5.960678 6.000034 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961203 -1.110923 -0.313443 2 6 0 -0.384257 -0.952199 0.418774 3 1 0 -0.208687 -0.849469 1.469261 4 1 0 -0.990924 -1.815541 0.241304 5 6 0 -1.109262 0.301239 -0.105499 6 1 0 -0.543626 1.136057 -0.463320 7 6 0 1.834350 0.131644 -0.058020 8 1 0 1.464940 -1.981818 0.050825 9 1 0 0.785632 -1.213653 -1.363930 10 6 0 -2.463667 0.346933 -0.113665 11 1 0 -3.029302 -0.487884 0.244159 12 1 0 -2.967403 1.217828 -0.477933 13 6 0 1.252269 1.337416 0.151412 14 1 0 1.858936 2.200758 0.328883 15 1 0 0.186018 1.426093 0.139299 16 1 0 2.900600 0.042967 -0.045907 --------------------------------------------------------------------- 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 225.1103420690 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) = -231.596985325 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 2.07634 2.31833 Alpha virt. eigenvalues -- 2.55475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458493 0.256262 -0.046410 -0.039951 -0.091951 -0.002870 2 C 0.256262 5.433282 0.382189 0.394672 0.258377 -0.031825 3 H -0.046410 0.382189 0.487471 -0.020192 -0.048713 0.001154 4 H -0.039951 0.394672 -0.020192 0.479740 -0.045337 0.000976 5 C -0.091951 0.258377 -0.048713 -0.045337 5.489426 0.439680 6 H -0.002870 -0.031825 0.001154 0.000976 0.439680 0.492773 7 C 0.269208 -0.091863 0.000061 0.004153 0.012240 0.006356 8 H 0.389740 -0.038638 -0.001607 -0.002490 0.004062 0.000095 9 H 0.381229 -0.043786 0.003360 -0.000292 -0.000859 -0.000372 10 C 0.002474 -0.075955 -0.001412 -0.001381 0.541155 -0.038108 11 H -0.000009 -0.000578 0.000277 0.001494 -0.056898 0.002074 12 H -0.000079 0.002505 -0.000060 0.000074 -0.053146 -0.001123 13 C -0.083671 0.003309 0.002394 -0.000277 -0.114478 -0.064206 14 H 0.002602 -0.000029 -0.000024 0.000002 0.001599 0.002567 15 H 0.000517 -0.006937 0.000313 0.000261 -0.081253 -0.054926 16 H -0.030710 0.002125 -0.000012 -0.000031 -0.000228 -0.000156 7 8 9 10 11 12 1 C 0.269208 0.389740 0.381229 0.002474 -0.000009 -0.000079 2 C -0.091863 -0.038638 -0.043786 -0.075955 -0.000578 0.002505 3 H 0.000061 -0.001607 0.003360 -0.001412 0.000277 -0.000060 4 H 0.004153 -0.002490 -0.000292 -0.001381 0.001494 0.000074 5 C 0.012240 0.004062 -0.000859 0.541155 -0.056898 -0.053146 6 H 0.006356 0.000095 -0.000372 -0.038108 0.002074 -0.001123 7 C 5.303535 -0.044273 -0.045844 -0.000100 0.000007 0.000003 8 H -0.044273 0.495091 -0.023124 -0.000043 -0.000001 0.000000 9 H -0.045844 -0.023124 0.490824 0.000170 0.000007 -0.000002 10 C -0.000100 -0.000043 0.000170 5.190930 0.400571 0.396767 11 H 0.000007 -0.000001 0.000007 0.400571 0.466918 -0.018817 12 H 0.000003 0.000000 -0.000002 0.396767 -0.018817 0.464249 13 C 0.518350 0.002676 -0.000435 0.001996 -0.000080 0.000011 14 H -0.045446 -0.000046 -0.000053 -0.000020 0.000000 -0.000001 15 H -0.065576 -0.000221 0.000746 0.005435 -0.000150 0.000089 16 H 0.403912 -0.001688 0.000627 0.000001 0.000000 0.000000 13 14 15 16 1 C -0.083671 0.002602 0.000517 -0.030710 2 C 0.003309 -0.000029 -0.006937 0.002125 3 H 0.002394 -0.000024 0.000313 -0.000012 4 H -0.000277 0.000002 0.000261 -0.000031 5 C -0.114478 0.001599 -0.081253 -0.000228 6 H -0.064206 0.002567 -0.054926 -0.000156 7 C 0.518350 -0.045446 -0.065576 0.403912 8 H 0.002676 -0.000046 -0.000221 -0.001688 9 H -0.000435 -0.000053 0.000746 0.000627 10 C 0.001996 -0.000020 0.005435 0.000001 11 H -0.000080 0.000000 -0.000150 0.000000 12 H 0.000011 -0.000001 0.000089 0.000000 13 C 5.373772 0.395061 0.441456 -0.039876 14 H 0.395061 0.460889 -0.021587 -0.002066 15 H 0.441456 -0.021587 0.558476 0.002144 16 H -0.039876 -0.002066 0.002144 0.439557 Mulliken atomic charges: 1 1 C -0.464874 2 C -0.443110 3 H 0.241213 4 H 0.228581 5 C -0.253675 6 H 0.247912 7 C -0.224722 8 H 0.220467 9 H 0.237807 10 C -0.422479 11 H 0.205185 12 H 0.209530 13 C -0.436001 14 H 0.206553 15 H 0.221213 16 H 0.226402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006601 2 C 0.026684 5 C -0.005764 7 C 0.001679 10 C -0.007765 13 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= 1.1385 YYYX= 1.3744 YYYZ= -1.2561 ZZZX= -2.2422 ZZZY= -0.6084 XXYY= -134.5170 XXZZ= -125.7488 YYZZ= -56.6459 XXYZ= -4.4270 YYXZ= 4.3636 ZZXY= -2.1203 N-N= 2.251103420690D+02 E-N=-9.883950840719D+02 KE= 2.314317197244D+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 0.009111613 0.010240853 0.020371111 2 6 0.010637227 0.025284017 -0.012220794 3 1 0.002394353 -0.003318920 0.009474707 4 1 -0.008644258 -0.004785710 -0.001614173 5 6 -0.101975309 -0.017243847 -0.022569940 6 1 -0.070756439 -0.021117547 -0.047645299 7 6 -0.032248484 0.034922091 0.012503554 8 1 0.004699993 -0.009527683 -0.001939295 9 1 -0.000403259 -0.000633089 -0.011399993 10 6 0.052429978 -0.003535350 0.000520485 11 1 -0.006429683 0.001340702 0.001270945 12 1 -0.005584047 0.000058870 -0.000501361 13 6 0.056437272 -0.026341035 0.003708294 14 1 0.002995491 0.002322012 0.001852246 15 1 0.085097799 0.014555444 0.051604900 16 1 0.002237754 -0.002220808 -0.003415387 ------------------------------------------------------------------- Cartesian Forces: Max 0.101975309 RMS 0.028935713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.350134891 RMS 0.085849913 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=-6.20048986D-01 EMin= 2.36824096D-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)= 0.27196201 RMS(Int)= 0.01555255 Iteration 2 RMS(Cart)= 0.04857924 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 2.91018 0.07701 0.00000 0.03250 0.03250 2.94268 R2 2.91018 0.11375 0.00000 0.04800 0.04800 2.95818 R3 2.02201 0.01035 0.00000 0.00398 0.00398 2.02599 R4 2.02201 0.01099 0.00000 0.00423 0.00423 2.02624 R5 2.02201 0.01018 0.00000 0.00392 0.00392 2.02593 R6 2.02201 0.00927 0.00000 0.00357 0.00357 2.02557 R7 2.91018 0.02062 0.00000 0.00870 0.00870 2.91888 R8 2.02201 -0.05539 0.00000 -0.02132 -0.02132 2.00069 R9 2.56096 -0.04037 0.00000 -0.01330 -0.01330 2.54766 R10 2.56096 -0.03701 0.00000 -0.01220 -0.01220 2.54876 R11 2.02201 0.00259 0.00000 0.00100 0.00100 2.02300 R12 2.02201 0.00296 0.00000 0.00114 0.00114 2.02315 R13 2.02201 0.00225 0.00000 0.00087 0.00087 2.02287 R14 2.02201 0.00417 0.00000 0.00161 0.00161 2.02361 R15 2.02201 -0.08132 0.00000 -0.03130 -0.03130 1.99070 A1 1.91063 0.35013 0.00000 0.16064 0.16118 2.07181 A2 1.91063 -0.07044 0.00000 -0.03133 -0.02913 1.88150 A3 1.91063 -0.11597 0.00000 -0.05170 -0.05386 1.85677 A4 1.91063 -0.17268 0.00000 -0.08357 -0.08289 1.82774 A5 1.91063 -0.03553 0.00000 -0.00965 -0.01021 1.90042 A6 1.91063 0.04448 0.00000 0.01562 0.01333 1.92396 A7 1.91063 -0.06601 0.00000 -0.02856 -0.03008 1.88056 A8 1.91063 -0.03787 0.00000 -0.01765 -0.01643 1.89420 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 0.01093 0.00000 0.01149 0.01102 1.92166 A12 1.91063 -0.12865 0.00000 -0.06430 -0.06370 1.84694 A13 2.09440 0.05971 0.00000 0.02880 0.02878 2.12318 A14 2.09440 -0.02532 0.00000 -0.01151 -0.01153 2.08287 A15 2.09440 -0.03440 0.00000 -0.01729 -0.01730 2.07709 A16 2.09440 0.31732 0.00000 0.14429 0.14427 2.23867 A17 2.09440 -0.16185 0.00000 -0.07371 -0.07372 2.02067 A18 2.09440 -0.15547 0.00000 -0.07058 -0.07060 2.02380 A19 2.09440 0.00442 0.00000 0.00216 0.00216 2.09656 A20 2.09440 0.00296 0.00000 0.00145 0.00145 2.09584 A21 2.09440 -0.00738 0.00000 -0.00361 -0.00361 2.09078 A22 2.09440 -0.03417 0.00000 -0.01673 -0.01677 2.07762 A23 2.09440 0.06728 0.00000 0.03295 0.03291 2.12730 A24 2.09440 -0.03311 0.00000 -0.01621 -0.01625 2.07814 D1 -1.04720 0.05685 0.00000 0.03497 0.03465 -1.01254 D2 3.14159 0.08942 0.00000 0.05225 0.05162 -3.08997 D3 1.04720 0.14999 0.00000 0.08668 0.08594 1.13313 D4 1.04720 0.01664 0.00000 0.01179 0.01189 1.05909 D5 -1.04720 0.04920 0.00000 0.02908 0.02886 -1.01834 D6 3.14159 0.10978 0.00000 0.06351 0.06317 -3.07842 D7 3.14159 -0.04303 0.00000 -0.01992 -0.01896 3.12264 D8 1.04720 -0.01047 0.00000 -0.00264 -0.00199 1.04521 D9 -1.04720 0.05011 0.00000 0.03179 0.03233 -1.01487 D10 -0.52360 0.02577 0.00000 0.01473 0.01256 -0.51104 D11 2.61799 0.00734 0.00000 0.00359 0.00143 2.61942 D12 -2.61799 0.00337 0.00000 0.00591 0.00759 -2.61040 D13 0.52360 -0.01506 0.00000 -0.00523 -0.00354 0.52006 D14 1.57080 0.07639 0.00000 0.04387 0.04434 1.61514 D15 -1.57080 0.05796 0.00000 0.03273 0.03321 -1.53759 D16 -0.52360 0.00696 0.00000 0.00361 0.00244 -0.52116 D17 2.61799 -0.01018 0.00000 -0.00675 -0.00803 2.60997 D18 1.57080 0.05298 0.00000 0.03079 0.03143 1.60222 D19 -1.57080 0.03585 0.00000 0.02044 0.02096 -1.54983 D20 -2.61799 0.01194 0.00000 0.00947 0.01017 -2.60782 D21 0.52360 -0.00520 0.00000 -0.00089 -0.00029 0.52331 D22 0.00000 0.00979 0.00000 0.00590 0.00581 0.00582 D23 -3.14159 0.00901 0.00000 0.00544 0.00535 -3.13624 D24 -3.14159 -0.00735 0.00000 -0.00446 -0.00437 3.13722 D25 0.00000 -0.00812 0.00000 -0.00491 -0.00483 -0.00483 D26 3.14159 -0.00952 0.00000 -0.00575 -0.00576 3.13584 D27 0.00000 0.01900 0.00000 0.01109 0.01109 0.01109 D28 0.00000 0.00891 0.00000 0.00539 0.00539 0.00539 D29 3.14159 0.03743 0.00000 0.02223 0.02224 -3.11936 Item Value Threshold Converged? Maximum Force 0.350135 0.000450 NO RMS Force 0.085850 0.000300 NO Maximum Displacement 1.214682 0.001800 NO RMS Displacement 0.313338 0.001200 NO Predicted change in Energy=-2.265341D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396424 4.485268 -0.404133 2 6 0 -1.813938 4.526164 0.239173 3 1 0 -1.706311 4.300661 1.281721 4 1 0 -2.424597 3.783499 -0.234630 5 6 0 -2.563701 5.864675 0.060170 6 1 0 -2.046364 6.785087 -0.017842 7 6 0 0.714059 5.431912 0.162587 8 1 0 -0.004801 3.496066 -0.271738 9 1 0 -0.531461 4.694148 -1.447124 10 6 0 -3.909992 5.863348 -0.010820 11 1 0 -4.450973 4.942349 0.061933 12 1 0 -4.441419 6.783592 -0.139722 13 6 0 0.564905 6.638232 0.747104 14 1 0 1.434559 7.161340 1.088832 15 1 0 -0.383564 7.073645 0.890453 16 1 0 1.718620 5.070395 0.083899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557197 0.000000 3 H 2.142893 1.072073 0.000000 4 H 2.152834 1.071888 1.755765 0.000000 5 C 2.610638 1.544604 2.161815 2.106549 0.000000 6 H 2.856693 2.285348 2.824336 3.033082 1.058717 7 C 1.565400 2.686450 2.896616 3.567381 3.307792 8 H 1.072109 2.143620 2.440440 2.437090 3.502634 9 H 1.072239 2.125221 2.996949 2.425569 2.787844 10 C 3.794596 2.498800 2.994805 2.565591 1.348162 11 H 4.106764 2.675552 3.071289 2.353101 2.100592 12 H 4.659849 3.484710 3.958063 3.616232 2.100045 13 C 2.623882 3.221447 3.302798 4.248579 3.295215 14 H 3.569707 4.268350 4.252735 5.296645 4.327305 15 H 2.894101 2.993293 3.097127 4.031959 2.627542 16 H 2.248101 3.577605 3.709100 4.350150 4.355423 6 7 8 9 10 6 H 0.000000 7 C 3.079541 0.000000 8 H 3.879446 2.110189 0.000000 9 H 2.951238 2.164899 1.759063 0.000000 10 C 2.079126 4.647371 4.574125 3.852853 0.000000 11 H 3.030544 5.189158 4.687379 4.207307 1.070604 12 H 2.398155 5.338294 5.523480 4.621997 1.070458 13 C 2.724965 1.348746 3.351986 3.129876 4.604302 14 H 3.671937 2.089970 4.166191 4.047635 5.608765 15 H 1.916552 2.104722 3.780638 3.338885 3.835728 16 H 4.138311 1.070527 2.361180 2.747446 5.684981 11 12 13 14 15 11 H 0.000000 12 H 1.852277 0.000000 13 C 5.338962 5.086342 0.000000 14 H 6.373220 6.014912 1.070850 0.000000 15 H 4.666122 4.196616 1.053435 1.831015 0.000000 16 H 6.170961 6.397744 2.056456 2.337227 3.013754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785427 -1.117790 -0.286247 2 6 0 -0.581330 -0.835076 0.404340 3 1 0 -0.404979 -0.758863 1.459060 4 1 0 -1.241266 -1.655148 0.202076 5 6 0 -1.310659 0.427804 -0.104593 6 1 0 -0.778962 1.265006 -0.475098 7 6 0 1.955137 -0.097229 -0.084468 8 1 0 1.162412 -2.044141 0.099982 9 1 0 0.581325 -1.208880 -1.334932 10 6 0 -2.658254 0.463720 -0.089134 11 1 0 -3.213916 -0.374533 0.277967 12 1 0 -3.176003 1.330985 -0.443629 13 6 0 1.876046 1.230785 0.137432 14 1 0 2.779744 1.791955 0.260466 15 1 0 0.950564 1.729012 0.207990 16 1 0 2.942875 -0.508672 -0.117866 --------------------------------------------------------------------- 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 216.1034209852 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) = -231.673894672 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 0.007002195 0.019248173 0.014808030 2 6 0.013938717 0.029344342 -0.002713092 3 1 -0.002363083 -0.001801433 0.009353935 4 1 -0.001294299 -0.009783796 -0.000320708 5 6 -0.046001370 -0.024989711 -0.001603200 6 1 0.006738970 0.004660242 -0.001026673 7 6 -0.024088251 0.028683179 0.015336515 8 1 0.000271307 -0.010066879 -0.005287994 9 1 0.005573273 -0.001715184 -0.011072998 10 6 0.045224445 0.006071679 0.001285242 11 1 -0.005445853 0.000680651 -0.000927816 12 1 -0.005317291 -0.000989354 0.000532522 13 6 0.011962400 -0.045875375 -0.019662494 14 1 -0.001013313 0.003766393 0.001420140 15 1 -0.006990291 0.008613450 0.004704026 16 1 0.001802443 -0.005846377 -0.004825436 ------------------------------------------------------------------- Cartesian Forces: Max 0.046001370 RMS 0.015567446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036263458 RMS 0.007989468 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=-1.88014383D-02 EMin= 2.36821611D-03 Quartic linear search produced a step of 0.05167. Iteration 1 RMS(Cart)= 0.12789497 RMS(Int)= 0.00656753 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 2.94268 -0.00301 0.00168 -0.02509 -0.02341 2.91926 R2 2.95818 -0.02054 0.00248 -0.09264 -0.09016 2.86801 R3 2.02599 0.00873 0.00021 0.02158 0.02179 2.04778 R4 2.02624 0.00973 0.00022 0.02415 0.02437 2.05061 R5 2.02593 0.00924 0.00020 0.02296 0.02316 2.04909 R6 2.02557 0.00766 0.00018 0.01888 0.01907 2.04464 R7 2.91888 -0.01009 0.00045 -0.03878 -0.03833 2.88054 R8 2.00069 0.00742 -0.00110 0.02992 0.02882 2.02951 R9 2.54766 -0.03447 -0.00069 -0.05836 -0.05905 2.48861 R10 2.54876 -0.03626 -0.00063 -0.06228 -0.06291 2.48585 R11 2.02300 0.00402 0.00005 0.01033 0.01038 2.03338 R12 2.02315 0.00210 0.00006 0.00511 0.00517 2.02832 R13 2.02287 0.00173 0.00004 0.00423 0.00427 2.02714 R14 2.02361 0.00147 0.00008 0.00319 0.00328 2.02689 R15 1.99070 0.01049 -0.00162 0.04286 0.04124 2.03194 A1 2.07181 -0.00447 0.00833 -0.07939 -0.07047 2.00134 A2 1.88150 0.00040 -0.00151 0.00445 0.00306 1.88456 A3 1.85677 0.00559 -0.00278 0.07342 0.07117 1.92794 A4 1.82774 0.00205 -0.00428 0.03337 0.02871 1.85646 A5 1.90042 0.00026 -0.00053 0.02207 0.02266 1.92309 A6 1.92396 -0.00435 0.00069 -0.06075 -0.06034 1.86362 A7 1.88056 0.00188 -0.00155 0.04412 0.04243 1.92299 A8 1.89420 -0.00384 -0.00085 -0.03115 -0.03179 1.86241 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 1.92166 -0.00113 0.00057 0.01365 0.01381 1.93546 A12 1.84694 0.00031 -0.00329 0.01825 0.01469 1.86163 A13 2.12318 -0.00964 0.00149 -0.05924 -0.05777 2.06541 A14 2.08287 0.01222 -0.00060 0.05867 0.05807 2.14093 A15 2.07709 -0.00258 -0.00089 0.00049 -0.00041 2.07668 A16 2.23867 0.00710 0.00745 -0.03095 -0.02351 2.21516 A17 2.02067 -0.01001 -0.00381 -0.02184 -0.02566 1.99501 A18 2.02380 0.00290 -0.00365 0.05271 0.04905 2.07285 A19 2.09656 0.00347 0.00011 0.01950 0.01961 2.11616 A20 2.09584 0.00343 0.00007 0.01957 0.01964 2.11549 A21 2.09078 -0.00690 -0.00019 -0.03907 -0.03925 2.05153 A22 2.07762 0.00133 -0.00087 0.01446 0.01358 2.09120 A23 2.12730 0.00516 0.00170 0.01716 0.01885 2.14615 A24 2.07814 -0.00650 -0.00084 -0.03173 -0.03258 2.04556 D1 -1.01254 0.00139 0.00179 0.13117 0.13229 -0.88025 D2 -3.08997 0.00402 0.00267 0.16402 0.16642 -2.92355 D3 1.13313 0.00393 0.00444 0.17197 0.17592 1.30905 D4 1.05909 0.00144 0.00061 0.12592 0.12646 1.18555 D5 -1.01834 0.00407 0.00149 0.15877 0.16059 -0.85775 D6 -3.07842 0.00398 0.00326 0.16672 0.17009 -2.90833 D7 3.12264 -0.00051 -0.00098 0.09569 0.09488 -3.06567 D8 1.04521 0.00212 -0.00010 0.12854 0.12900 1.17421 D9 -1.01487 0.00202 0.00167 0.13649 0.13850 -0.87637 D10 -0.51104 0.00002 0.00065 0.07018 0.07048 -0.44056 D11 2.61942 -0.00014 0.00007 0.06151 0.06138 2.68081 D12 -2.61040 0.00068 0.00039 0.08767 0.08825 -2.52215 D13 0.52006 0.00052 -0.00018 0.07900 0.07915 0.59922 D14 1.61514 0.00452 0.00229 0.13003 0.13226 1.74740 D15 -1.53759 0.00436 0.00172 0.12136 0.12317 -1.41442 D16 -0.52116 -0.00219 0.00013 -0.02382 -0.02387 -0.54504 D17 2.60997 -0.00235 -0.00041 -0.03234 -0.03283 2.57714 D18 1.60222 0.00213 0.00162 0.03384 0.03543 1.63765 D19 -1.54983 0.00197 0.00108 0.02532 0.02648 -1.52336 D20 -2.60782 0.00014 0.00053 0.01118 0.01176 -2.59607 D21 0.52331 -0.00001 -0.00002 0.00266 0.00280 0.52611 D22 0.00582 -0.00039 0.00030 -0.00701 -0.00663 -0.00081 D23 -3.13624 -0.00051 0.00028 -0.00974 -0.00938 3.13757 D24 3.13722 -0.00059 -0.00023 -0.01568 -0.01598 3.12124 D25 -0.00483 -0.00071 -0.00025 -0.01841 -0.01874 -0.02357 D26 3.13584 0.00021 -0.00030 0.00295 0.00254 3.13838 D27 0.01109 0.00058 0.00057 0.01115 0.01162 0.02270 D28 0.00539 0.00044 0.00028 0.01204 0.01242 0.01781 D29 -3.11936 0.00081 0.00115 0.02024 0.02150 -3.09786 Item Value Threshold Converged? Maximum Force 0.036263 0.000450 NO RMS Force 0.007989 0.000300 NO Maximum Displacement 0.379639 0.001800 NO RMS Displacement 0.125796 0.001200 NO Predicted change in Energy=-9.879886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397882 4.526219 -0.442222 2 6 0 -1.754846 4.595570 0.292808 3 1 0 -1.608719 4.473164 1.360253 4 1 0 -2.344312 3.760898 -0.062902 5 6 0 -2.558170 5.856363 -0.004877 6 1 0 -2.023503 6.762896 -0.218739 7 6 0 0.679148 5.429772 0.129593 8 1 0 -0.023075 3.512992 -0.357604 9 1 0 -0.529409 4.724143 -1.501016 10 6 0 -3.874753 5.870785 -0.030610 11 1 0 -4.445119 4.981558 0.159165 12 1 0 -4.416769 6.772687 -0.239211 13 6 0 0.498982 6.537279 0.816169 14 1 0 1.347703 7.089026 1.170687 15 1 0 -0.474696 6.917965 1.067585 16 1 0 1.684016 5.089062 -0.049216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544807 0.000000 3 H 2.172063 1.084332 0.000000 4 H 2.125604 1.081979 1.753223 0.000000 5 C 2.574374 1.524318 2.162932 2.107149 0.000000 6 H 2.774043 2.243024 2.812140 3.023111 1.073968 7 C 1.517687 2.578150 2.768385 3.458831 3.268071 8 H 1.083637 2.143372 2.527297 2.352966 3.470232 9 H 1.085134 2.176242 3.068348 2.507965 2.763372 10 C 3.750455 2.494951 3.003790 2.606706 1.316913 11 H 4.116932 2.721106 3.121897 2.439818 2.086330 12 H 4.608610 3.479758 3.966262 3.660196 2.085414 13 C 2.536194 3.020576 2.999833 4.070059 3.237891 14 H 3.495215 4.076003 3.952101 5.121441 4.261133 15 H 2.829465 2.762713 2.710851 3.839341 2.572555 16 H 2.192156 3.490886 3.634286 4.241655 4.311248 6 7 8 9 10 6 H 0.000000 7 C 3.033625 0.000000 8 H 3.818753 2.098696 0.000000 9 H 2.834266 2.148815 1.740877 0.000000 10 C 2.063584 4.578009 4.527863 3.829910 0.000000 11 H 3.029885 5.143917 4.688093 4.260898 1.073340 12 H 2.393373 5.282784 5.472127 4.571679 1.072718 13 C 2.735849 1.315454 3.285818 3.116792 4.504531 14 H 3.660860 2.069774 4.123436 4.031651 5.495568 15 H 2.019277 2.103783 3.718732 3.378395 3.723306 16 H 4.071383 1.076018 2.343770 2.672103 5.613497 11 12 13 14 15 11 H 0.000000 12 H 1.835116 0.000000 13 C 5.224563 5.033274 0.000000 14 H 6.246710 5.942812 1.072583 0.000000 15 H 4.509896 4.155570 1.075258 1.833311 0.000000 16 H 6.133619 6.331687 2.061681 2.366670 3.041737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803118 -1.084942 -0.292947 2 6 0 -0.494731 -0.747084 0.473781 3 1 0 -0.268487 -0.517001 1.508987 4 1 0 -1.108269 -1.638085 0.454601 5 6 0 -1.319760 0.365508 -0.162623 6 1 0 -0.803845 1.139379 -0.699616 7 6 0 1.919022 -0.069651 -0.127669 8 1 0 1.184495 -2.023273 0.092223 9 1 0 0.591990 -1.241196 -1.345812 10 6 0 -2.634559 0.401682 -0.097399 11 1 0 -3.187908 -0.362880 0.413784 12 1 0 -3.191867 1.198224 -0.550889 13 6 0 1.789687 1.205423 0.168773 14 1 0 2.662006 1.822657 0.261064 15 1 0 0.837232 1.670195 0.350422 16 1 0 2.907996 -0.473641 -0.256265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2157285 2.0348714 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 219.3331982707 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) = -231.683343700 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 0.003833870 0.000450044 0.010207373 2 6 -0.002829425 0.003226605 -0.010590482 3 1 0.002309532 0.001566630 -0.000410529 4 1 -0.002266029 -0.003250210 0.003519840 5 6 -0.002350064 -0.002896696 -0.000907850 6 1 0.000360606 -0.002005863 0.000062507 7 6 -0.001802134 -0.000968881 -0.002690483 8 1 -0.001286754 -0.002733395 -0.001532512 9 1 -0.001055609 0.001241078 -0.000366432 10 6 0.003171047 0.001802230 -0.000185190 11 1 -0.002580187 0.000364435 -0.000051530 12 1 -0.002019894 -0.000784114 -0.000055499 13 6 0.000969432 -0.000568934 0.003431349 14 1 -0.001105151 0.002318118 0.001670130 15 1 0.005880476 0.000100339 0.000431122 16 1 0.000770286 0.002138614 -0.002531812 ------------------------------------------------------------------- Cartesian Forces: Max 0.010590482 RMS 0.002971742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012628588 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=-4.90422606D-03 EMin= 2.29854395D-03 Quartic linear search produced a step of 0.09086. Iteration 1 RMS(Cart)= 0.13485080 RMS(Int)= 0.01506072 Iteration 2 RMS(Cart)= 0.02596389 RMS(Int)= 0.00050761 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 2.91926 0.00126 -0.00213 -0.00926 -0.01139 2.90788 R2 2.86801 0.00526 -0.00819 -0.00603 -0.01422 2.85379 R3 2.04778 0.00199 0.00198 0.00578 0.00776 2.05553 R4 2.05061 0.00071 0.00221 0.00244 0.00465 2.05526 R5 2.04909 -0.00027 0.00210 -0.00021 0.00189 2.05098 R6 2.04464 0.00258 0.00173 0.00731 0.00904 2.05368 R7 2.88054 -0.00089 -0.00348 -0.00927 -0.01276 2.86779 R8 2.02951 -0.00153 0.00262 0.00515 0.00777 2.03727 R9 2.48861 0.00145 -0.00537 0.00195 -0.00341 2.48519 R10 2.48585 0.00366 -0.00572 0.00546 -0.00025 2.48560 R11 2.03338 0.00046 0.00094 0.00174 0.00268 2.03606 R12 2.02832 0.00106 0.00047 0.00290 0.00337 2.03168 R13 2.02714 0.00037 0.00039 0.00106 0.00144 2.02859 R14 2.02689 0.00087 0.00030 0.00208 0.00238 2.02927 R15 2.03194 -0.00519 0.00375 -0.00050 0.00324 2.03519 A1 2.00134 0.01263 -0.00640 -0.01295 -0.01989 1.98145 A2 1.88456 -0.00168 0.00028 0.02300 0.02325 1.90782 A3 1.92794 -0.00691 0.00647 -0.02815 -0.02222 1.90572 A4 1.85646 -0.00406 0.00261 0.04413 0.04668 1.90314 A5 1.92309 -0.00207 0.00206 -0.01524 -0.01387 1.90922 A6 1.86362 0.00157 -0.00548 -0.00640 -0.01157 1.85205 A7 1.92299 -0.00344 0.00386 -0.02427 -0.02126 1.90172 A8 1.86241 0.00262 -0.00289 0.04274 0.04014 1.90255 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 1.93546 0.00157 0.00125 -0.01271 -0.01265 1.92282 A12 1.86163 -0.00213 0.00133 0.03790 0.03942 1.90104 A13 2.06541 -0.00308 -0.00525 -0.03392 -0.03921 2.02620 A14 2.14093 0.00353 0.00528 0.02525 0.03049 2.17142 A15 2.07668 -0.00045 -0.00004 0.00897 0.00889 2.08557 A16 2.21516 0.00980 -0.00214 -0.01654 -0.01871 2.19645 A17 1.99501 -0.00414 -0.00233 0.01103 0.00867 2.00368 A18 2.07285 -0.00566 0.00446 0.00578 0.01020 2.08305 A19 2.11616 0.00178 0.00178 0.01145 0.01323 2.12939 A20 2.11549 0.00127 0.00178 0.00861 0.01039 2.12588 A21 2.05153 -0.00305 -0.00357 -0.02005 -0.02362 2.02791 A22 2.09120 0.00208 0.00123 0.02210 0.02331 2.11451 A23 2.14615 0.00178 0.00171 -0.00343 -0.00174 2.14441 A24 2.04556 -0.00386 -0.00296 -0.01838 -0.02137 2.02419 D1 -0.88025 0.00152 0.01202 0.06233 0.07413 -0.80613 D2 -2.92355 0.00237 0.01512 0.06071 0.07603 -2.84753 D3 1.30905 0.00224 0.01598 0.00279 0.01918 1.32823 D4 1.18555 0.00302 0.01149 0.12605 0.13726 1.32281 D5 -0.85775 0.00387 0.01459 0.12443 0.13917 -0.71859 D6 -2.90833 0.00374 0.01545 0.06651 0.08232 -2.82601 D7 -3.06567 0.00015 0.00862 0.11624 0.12431 -2.94136 D8 1.17421 0.00100 0.01172 0.11463 0.12621 1.30043 D9 -0.87637 0.00087 0.01258 0.05670 0.06936 -0.80700 D10 -0.44056 0.00373 0.00640 0.25032 0.25663 -0.18393 D11 2.68081 0.00347 0.00558 0.26609 0.27158 2.95239 D12 -2.52215 0.00113 0.00802 0.19875 0.20668 -2.31547 D13 0.59922 0.00087 0.00719 0.21452 0.22164 0.82085 D14 1.74740 0.00253 0.01202 0.18978 0.20197 1.94937 D15 -1.41442 0.00227 0.01119 0.20556 0.21692 -1.19750 D16 -0.54504 0.00184 -0.00217 -0.00600 -0.00830 -0.55333 D17 2.57714 0.00167 -0.00298 0.01222 0.00894 2.58607 D18 1.63765 -0.00009 0.00322 -0.07218 -0.06865 1.56900 D19 -1.52336 -0.00026 0.00241 -0.05395 -0.05142 -1.57478 D20 -2.59607 -0.00102 0.00107 -0.06671 -0.06556 -2.66163 D21 0.52611 -0.00120 0.00025 -0.04849 -0.04833 0.47778 D22 -0.00081 0.00016 -0.00060 -0.00883 -0.00956 -0.01037 D23 3.13757 0.00027 -0.00085 -0.00470 -0.00568 3.13189 D24 3.12124 -0.00004 -0.00145 0.00905 0.00773 3.12897 D25 -0.02357 0.00007 -0.00170 0.01318 0.01161 -0.01196 D26 3.13838 -0.00026 0.00023 0.00439 0.00462 -3.14018 D27 0.02270 0.00018 0.00106 -0.00860 -0.00755 0.01516 D28 0.01781 -0.00002 0.00113 -0.01204 -0.01091 0.00690 D29 -3.09786 0.00042 0.00195 -0.02504 -0.02308 -3.12094 Item Value Threshold Converged? Maximum Force 0.012629 0.000450 NO RMS Force 0.003106 0.000300 NO Maximum Displacement 0.547384 0.001800 NO RMS Displacement 0.151773 0.001200 NO Predicted change in Energy=-3.632974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403254 4.510953 -0.436490 2 6 0 -1.735099 4.612296 0.327558 3 1 0 -1.529849 4.630500 1.393153 4 1 0 -2.327707 3.724075 0.125239 5 6 0 -2.534364 5.838766 -0.072391 6 1 0 -1.961077 6.704475 -0.362461 7 6 0 0.654766 5.463527 0.067278 8 1 0 -0.025904 3.493057 -0.368110 9 1 0 -0.582299 4.696186 -1.493133 10 6 0 -3.848070 5.898022 -0.085506 11 1 0 -4.459178 5.055796 0.184838 12 1 0 -4.371277 6.791806 -0.367935 13 6 0 0.462741 6.447966 0.918204 14 1 0 1.272616 7.082749 1.225269 15 1 0 -0.497076 6.662127 1.357248 16 1 0 1.643629 5.288079 -0.322896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538782 0.000000 3 H 2.151999 1.085334 0.000000 4 H 2.153656 1.086763 1.750940 0.000000 5 C 2.537181 1.517568 2.148668 2.133936 0.000000 6 H 2.691437 2.214590 2.751274 3.042212 1.078077 7 C 1.510161 2.550254 2.687828 3.453143 3.214166 8 H 1.087741 2.158240 2.580247 2.365388 3.447053 9 H 1.087595 2.156595 3.038554 2.571104 2.671059 10 C 3.730135 2.507660 3.027737 2.661196 1.315107 11 H 4.139254 2.763633 3.197167 2.514002 2.093828 12 H 4.577357 3.490475 3.980753 3.718921 2.090426 13 C 2.517373 2.923876 2.738462 3.979319 3.214816 14 H 3.490576 3.994419 3.727670 5.045106 4.210050 15 H 2.802472 2.606678 2.279345 3.674399 2.621513 16 H 2.192387 3.506505 3.667178 4.291671 4.221568 6 7 8 9 10 6 H 0.000000 7 C 2.926989 0.000000 8 H 3.749418 2.129701 0.000000 9 H 2.685641 2.134017 1.738612 0.000000 10 C 2.070703 4.526329 4.524674 3.753809 0.000000 11 H 3.042727 5.131519 4.733057 4.239705 1.075121 12 H 2.411788 5.216785 5.455641 4.473706 1.073481 13 C 2.753324 1.315321 3.259581 3.158384 4.460152 14 H 3.622258 2.084361 4.136533 4.065232 5.416930 15 H 2.258870 2.104140 3.638938 3.463648 3.727539 16 H 3.873196 1.077436 2.451834 2.583515 5.530564 11 12 13 14 15 11 H 0.000000 12 H 1.824011 0.000000 13 C 5.167325 5.013992 0.000000 14 H 6.168023 5.871668 1.073842 0.000000 15 H 4.433181 4.242936 1.076975 1.823775 0.000000 16 H 6.128296 6.200187 2.068856 2.399022 3.048526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798925 -1.097728 -0.250244 2 6 0 -0.460826 -0.696502 0.537091 3 1 0 -0.161930 -0.296771 1.500848 4 1 0 -1.059031 -1.584313 0.724164 5 6 0 -1.306217 0.317935 -0.210736 6 1 0 -0.770749 1.006252 -0.844569 7 6 0 1.886731 -0.050616 -0.221596 8 1 0 1.192291 -2.029171 0.150829 9 1 0 0.524635 -1.305305 -1.282010 10 6 0 -2.616476 0.397121 -0.130382 11 1 0 -3.191630 -0.275666 0.479895 12 1 0 -3.172733 1.138372 -0.672127 13 6 0 1.760000 1.179712 0.225954 14 1 0 2.586758 1.864791 0.209382 15 1 0 0.840636 1.559751 0.638526 16 1 0 2.838929 -0.377474 -0.605457 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2236526 2.0625005 1.7469784 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 220.4694698330 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) = -231.686833126 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 -0.000931173 -0.002488630 0.000747204 2 6 -0.004518640 -0.001793183 -0.003014994 3 1 -0.000142127 -0.000503301 -0.000186458 4 1 0.000149022 0.001457376 0.001148147 5 6 0.000914487 0.001280739 -0.000985019 6 1 -0.001762532 -0.002195354 0.000676476 7 6 0.002198181 -0.001192175 -0.002210306 8 1 0.000650112 0.001338809 0.001339420 9 1 0.000491650 0.000237896 -0.000103952 10 6 -0.001894977 -0.000262382 -0.000389776 11 1 0.000008134 0.000041975 0.000114925 12 1 0.000113918 -0.000024580 -0.000191466 13 6 0.000877295 0.002594046 0.005055813 14 1 -0.000149633 -0.000131321 0.000001366 15 1 0.004708352 -0.000255803 -0.001257100 16 1 -0.000712070 0.001895887 -0.000744283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055813 RMS 0.001688496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014644409 RMS 0.003066461 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=-2.87800072D-03 EMin= 1.80447865D-03 Quartic linear search produced a step of 0.18031. Iteration 1 RMS(Cart)= 0.13622678 RMS(Int)= 0.00949736 Iteration 2 RMS(Cart)= 0.01403781 RMS(Int)= 0.00033142 Iteration 3 RMS(Cart)= 0.00013094 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 2.90788 0.00464 -0.00205 0.01381 0.01176 2.91963 R2 2.85379 0.00697 -0.00256 0.00825 0.00569 2.85948 R3 2.05553 -0.00094 0.00140 0.00719 0.00859 2.06412 R4 2.05526 0.00006 0.00084 0.00939 0.01023 2.06548 R5 2.05098 -0.00022 0.00034 0.00698 0.00732 2.05830 R6 2.05368 -0.00149 0.00163 0.00543 0.00706 2.06074 R7 2.86779 0.00065 -0.00230 -0.01075 -0.01305 2.85474 R8 2.03727 -0.00288 0.00140 -0.00355 -0.00215 2.03512 R9 2.48519 0.00176 -0.00062 -0.01672 -0.01733 2.46786 R10 2.48560 0.00332 -0.00005 -0.01280 -0.01285 2.47275 R11 2.03606 -0.00069 0.00048 0.00203 0.00251 2.03857 R12 2.03168 -0.00001 0.00061 0.00306 0.00366 2.03535 R13 2.02859 -0.00003 0.00026 0.00186 0.00212 2.03070 R14 2.02927 -0.00019 0.00043 0.00176 0.00219 2.03146 R15 2.03519 -0.00476 0.00059 -0.01063 -0.01005 2.02514 A1 1.98145 0.01464 -0.00359 0.07023 0.06609 2.04753 A2 1.90782 -0.00257 0.00419 0.00595 0.00897 1.91679 A3 1.90572 -0.00496 -0.00401 -0.03128 -0.03458 1.87113 A4 1.90314 -0.00656 0.00842 -0.01108 -0.00431 1.89883 A5 1.90922 -0.00361 -0.00250 -0.03362 -0.03554 1.87368 A6 1.85205 0.00228 -0.00209 -0.00504 -0.00725 1.84481 A7 1.90172 -0.00089 -0.00383 -0.01115 -0.01510 1.88662 A8 1.90255 -0.00012 0.00724 0.01210 0.01917 1.92171 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 1.92282 0.00028 -0.00228 -0.00804 -0.01054 1.91228 A12 1.90104 -0.00235 0.00711 0.00555 0.01238 1.91343 A13 2.02620 0.00043 -0.00707 -0.02657 -0.03370 1.99250 A14 2.17142 -0.00031 0.00550 0.02449 0.02993 2.20135 A15 2.08557 -0.00012 0.00160 0.00211 0.00366 2.08922 A16 2.19645 0.01010 -0.00337 0.05845 0.05503 2.25148 A17 2.00368 -0.00422 0.00156 -0.03357 -0.03205 1.97163 A18 2.08305 -0.00588 0.00184 -0.02482 -0.02302 2.06002 A19 2.12939 0.00007 0.00239 0.01133 0.01371 2.14311 A20 2.12588 -0.00016 0.00187 0.00853 0.01040 2.13628 A21 2.02791 0.00008 -0.00426 -0.01986 -0.02412 2.00379 A22 2.11451 -0.00068 0.00420 0.00799 0.01212 2.12662 A23 2.14441 0.00142 -0.00031 0.01562 0.01524 2.15965 A24 2.02419 -0.00074 -0.00385 -0.02338 -0.02731 1.99688 D1 -0.80613 0.00069 0.01337 -0.14099 -0.12816 -0.93428 D2 -2.84753 0.00128 0.01371 -0.12771 -0.11432 -2.96185 D3 1.32823 0.00241 0.00346 -0.15083 -0.14782 1.18041 D4 1.32281 0.00039 0.02475 -0.10280 -0.07780 1.24502 D5 -0.71859 0.00098 0.02509 -0.08951 -0.06396 -0.78255 D6 -2.82601 0.00210 0.01484 -0.11264 -0.09746 -2.92347 D7 -2.94136 -0.00107 0.02241 -0.12293 -0.10052 -3.04188 D8 1.30043 -0.00048 0.02276 -0.10964 -0.08669 1.21374 D9 -0.80700 0.00064 0.01251 -0.13277 -0.12019 -0.92719 D10 -0.18393 0.00195 0.04627 0.16150 0.20806 0.02413 D11 2.95239 0.00160 0.04897 0.17525 0.22450 -3.10630 D12 -2.31547 0.00008 0.03727 0.11411 0.15135 -2.16412 D13 0.82085 -0.00027 0.03996 0.12787 0.16779 0.98864 D14 1.94937 0.00300 0.03642 0.14485 0.18103 2.13040 D15 -1.19750 0.00265 0.03911 0.15861 0.19747 -1.00003 D16 -0.55333 -0.00029 -0.00150 -0.11388 -0.11528 -0.66862 D17 2.58607 -0.00058 0.00161 -0.09824 -0.09671 2.48937 D18 1.56900 0.00081 -0.01238 -0.12541 -0.13764 1.43137 D19 -1.57478 0.00052 -0.00927 -0.10976 -0.11906 -1.69384 D20 -2.66163 -0.00045 -0.01182 -0.14076 -0.15256 -2.81419 D21 0.47778 -0.00074 -0.00871 -0.12512 -0.13398 0.34380 D22 -0.01037 0.00026 -0.00172 -0.00914 -0.01098 -0.02135 D23 3.13189 0.00031 -0.00102 -0.00583 -0.00697 3.12492 D24 3.12897 -0.00004 0.00139 0.00697 0.00849 3.13746 D25 -0.01196 0.00001 0.00209 0.01028 0.01250 0.00054 D26 -3.14018 -0.00022 0.00083 0.00714 0.00798 -3.13220 D27 0.01516 -0.00002 -0.00136 -0.01347 -0.01482 0.00034 D28 0.00690 0.00013 -0.00197 -0.00718 -0.00916 -0.00226 D29 -3.12094 0.00034 -0.00416 -0.02778 -0.03196 3.13029 Item Value Threshold Converged? Maximum Force 0.014644 0.000450 NO RMS Force 0.003066 0.000300 NO Maximum Displacement 0.513056 0.001800 NO RMS Displacement 0.143213 0.001200 NO Predicted change in Energy=-2.286674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419148 4.498600 -0.364780 2 6 0 -1.785718 4.573093 0.352139 3 1 0 -1.605672 4.555685 1.426220 4 1 0 -2.379515 3.688377 0.120050 5 6 0 -2.563980 5.816097 -0.010281 6 1 0 -1.958166 6.700099 -0.116718 7 6 0 0.627483 5.518431 0.027901 8 1 0 0.004452 3.498170 -0.251671 9 1 0 -0.608056 4.620600 -1.434402 10 6 0 -3.856844 5.893629 -0.177486 11 1 0 -4.508915 5.041213 -0.086660 12 1 0 -4.351640 6.815881 -0.421194 13 6 0 0.556480 6.467270 0.926173 14 1 0 1.375514 7.139682 1.106925 15 1 0 -0.308036 6.649112 1.532802 16 1 0 1.540360 5.424442 -0.539155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545003 0.000000 3 H 2.149135 1.089207 0.000000 4 H 2.175905 1.090496 1.748467 0.000000 5 C 2.542001 1.510662 2.137880 2.139674 0.000000 6 H 2.697538 2.184885 2.665225 3.050257 1.076940 7 C 1.513172 2.611959 2.805202 3.521310 3.205541 8 H 1.092287 2.173649 2.554634 2.420259 3.468125 9 H 1.093006 2.140297 3.030283 2.534448 2.698698 10 C 3.714692 2.512744 3.070788 2.670985 1.305935 11 H 4.134970 2.797764 3.309587 2.531252 2.095006 12 H 4.564808 3.494582 4.007714 3.736777 2.089054 13 C 2.548347 3.066483 2.929011 4.122154 3.322385 14 H 3.515969 4.141312 3.958088 5.194773 4.303445 15 H 2.870168 2.808446 2.465290 3.879800 2.857324 16 H 2.174227 3.547111 3.809850 4.337499 4.156766 6 7 8 9 10 6 H 0.000000 7 C 2.846548 0.000000 8 H 3.757983 2.132553 0.000000 9 H 2.807741 2.114471 1.741800 0.000000 10 C 2.063750 4.504680 4.544593 3.708782 0.000000 11 H 3.042881 5.159791 4.772703 4.148497 1.077060 12 H 2.415539 5.164952 5.478273 4.456487 1.074601 13 C 2.732266 1.308522 3.241544 3.215378 4.585255 14 H 3.578262 2.086216 4.121432 4.091291 5.529912 15 H 2.333762 2.101990 3.634615 3.606823 4.011219 16 H 3.747725 1.078764 2.480360 2.462381 5.429618 11 12 13 14 15 11 H 0.000000 12 H 1.812759 0.000000 13 C 5.358890 5.101625 0.000000 14 H 6.360402 5.936353 1.075000 0.000000 15 H 4.780730 4.494068 1.071659 1.804542 0.000000 16 H 6.078268 6.055220 2.050048 2.383023 3.034698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755718 -1.102020 -0.227591 2 6 0 -0.526940 -0.728401 0.548446 3 1 0 -0.236177 -0.406282 1.547479 4 1 0 -1.158352 -1.608470 0.674855 5 6 0 -1.315096 0.368859 -0.127519 6 1 0 -0.707069 1.137974 -0.573125 7 6 0 1.856722 -0.065829 -0.289100 8 1 0 1.169792 -2.032458 0.167275 9 1 0 0.458587 -1.323432 -1.255868 10 6 0 -2.616649 0.455130 -0.190642 11 1 0 -3.271704 -0.286798 0.234215 12 1 0 -3.116624 1.273112 -0.676128 13 6 0 1.897801 1.125159 0.251355 14 1 0 2.743804 1.776339 0.125389 15 1 0 1.104892 1.538368 0.842123 16 1 0 2.703512 -0.385742 -0.875901 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0982101 2.0101033 1.7091108 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 219.1807680531 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) = -231.687259559 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 -0.005547351 -0.002609282 -0.010943215 2 6 0.000725875 -0.003172826 0.007921888 3 1 -0.001208924 0.000686714 -0.000694492 4 1 0.003805790 0.002872251 -0.000528800 5 6 0.016349201 0.004620258 0.001230266 6 1 -0.002976088 -0.000109987 -0.000746380 7 6 0.003985705 -0.007660733 -0.007905682 8 1 -0.001356628 0.003959082 0.002119790 9 1 0.002157820 -0.001323252 0.002198365 10 6 -0.017057670 -0.002243305 -0.002912281 11 1 0.002244891 -0.000409199 0.000397923 12 1 0.002234661 0.000483540 0.000200670 13 6 -0.001732449 0.009485504 0.010398855 14 1 0.000809547 -0.001974571 -0.001683747 15 1 -0.001754891 -0.002352979 0.000497101 16 1 -0.000679489 -0.000251214 0.000449739 ------------------------------------------------------------------- Cartesian Forces: Max 0.017057670 RMS 0.005121892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012619689 RMS 0.002851160 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=-2.00107142D-03 EMin= 1.81586116D-03 Quartic linear search produced a step of -0.42550. Iteration 1 RMS(Cart)= 0.09285322 RMS(Int)= 0.00400169 Iteration 2 RMS(Cart)= 0.00652162 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 2.91963 -0.00125 -0.00500 0.00299 -0.00201 2.91762 R2 2.85948 -0.00097 -0.00242 0.00262 0.00020 2.85968 R3 2.06412 -0.00393 -0.00365 -0.00678 -0.01044 2.05368 R4 2.06548 -0.00267 -0.00435 -0.00257 -0.00693 2.05856 R5 2.05830 -0.00090 -0.00311 -0.00113 -0.00424 2.05406 R6 2.06074 -0.00429 -0.00300 -0.00868 -0.01168 2.04906 R7 2.85474 0.00196 0.00555 0.00041 0.00596 2.86070 R8 2.03512 -0.00169 0.00091 -0.00255 -0.00163 2.03349 R9 2.46786 0.01262 0.00737 0.01276 0.02013 2.48799 R10 2.47275 0.01021 0.00547 0.01303 0.01849 2.49124 R11 2.03857 -0.00079 -0.00107 -0.00232 -0.00339 2.03518 R12 2.03535 -0.00100 -0.00156 -0.00119 -0.00275 2.03260 R13 2.03070 -0.00066 -0.00090 -0.00081 -0.00171 2.02899 R14 2.03146 -0.00090 -0.00093 -0.00176 -0.00269 2.02876 R15 2.02514 0.00130 0.00427 -0.00055 0.00372 2.02887 A1 2.04753 -0.00443 -0.02812 -0.00459 -0.03273 2.01481 A2 1.91679 0.00078 -0.00382 0.00029 -0.00362 1.91317 A3 1.87113 0.00248 0.01472 0.01373 0.02825 1.89938 A4 1.89883 -0.00028 0.00183 -0.00930 -0.00726 1.89157 A5 1.87368 0.00223 0.01512 -0.00478 0.01036 1.88404 A6 1.84481 -0.00034 0.00308 0.00619 0.00930 1.85411 A7 1.88662 0.00163 0.00643 0.02058 0.02711 1.91373 A8 1.92171 -0.00281 -0.00815 -0.00970 -0.01791 1.90381 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 1.91228 -0.00020 0.00448 0.00069 0.00527 1.91755 A12 1.91343 -0.00024 -0.00527 0.00736 0.00183 1.91526 A13 1.99250 0.00560 0.01434 0.00088 0.01520 2.00770 A14 2.20135 -0.00604 -0.01273 -0.00622 -0.01897 2.18238 A15 2.08922 0.00045 -0.00156 0.00546 0.00389 2.09311 A16 2.25148 -0.00474 -0.02342 -0.01463 -0.03814 2.21334 A17 1.97163 0.00213 0.01364 0.00963 0.02317 1.99480 A18 2.06002 0.00262 0.00980 0.00520 0.01489 2.07492 A19 2.14311 -0.00135 -0.00583 -0.00295 -0.00878 2.13432 A20 2.13628 -0.00156 -0.00443 -0.00460 -0.00902 2.12726 A21 2.00379 0.00290 0.01026 0.00755 0.01781 2.02160 A22 2.12662 -0.00182 -0.00516 -0.00160 -0.00674 2.11989 A23 2.15965 -0.00151 -0.00648 -0.00788 -0.01435 2.14530 A24 1.99688 0.00334 0.01162 0.00948 0.02112 2.01800 D1 -0.93428 0.00208 0.05453 -0.00073 0.05385 -0.88043 D2 -2.96185 0.00206 0.04864 -0.00391 0.04488 -2.91697 D3 1.18041 0.00364 0.06290 0.00446 0.06730 1.24771 D4 1.24502 -0.00115 0.03310 -0.01698 0.01603 1.26105 D5 -0.78255 -0.00118 0.02722 -0.02016 0.00706 -0.77549 D6 -2.92347 0.00041 0.04147 -0.01179 0.02948 -2.89399 D7 -3.04188 0.00017 0.04277 -0.00219 0.04063 -3.00125 D8 1.21374 0.00014 0.03689 -0.00537 0.03166 1.24540 D9 -0.92719 0.00173 0.05114 0.00300 0.05409 -0.87310 D10 0.02413 -0.00005 -0.08853 0.20778 0.11926 0.14339 D11 -3.10630 -0.00108 -0.09552 0.18576 0.09023 -3.01607 D12 -2.16412 0.00260 -0.06440 0.21912 0.15459 -2.00953 D13 0.98864 0.00157 -0.07139 0.19710 0.12556 1.11420 D14 2.13040 0.00199 -0.07703 0.21893 0.14205 2.27245 D15 -1.00003 0.00096 -0.08402 0.19691 0.11301 -0.88702 D16 -0.66862 -0.00189 0.04905 -0.12441 -0.07539 -0.74401 D17 2.48937 -0.00249 0.04115 -0.13282 -0.09168 2.39769 D18 1.43137 0.00075 0.05856 -0.10797 -0.04943 1.38193 D19 -1.69384 0.00015 0.05066 -0.11638 -0.06572 -1.75956 D20 -2.81419 0.00114 0.06491 -0.10659 -0.04166 -2.85585 D21 0.34380 0.00054 0.05701 -0.11500 -0.05795 0.28585 D22 -0.02135 0.00037 0.00467 0.00583 0.01053 -0.01083 D23 3.12492 0.00031 0.00297 0.00690 0.00989 3.13480 D24 3.13746 -0.00029 -0.00361 -0.00295 -0.00658 3.13087 D25 0.00054 -0.00036 -0.00532 -0.00189 -0.00722 -0.00668 D26 -3.13220 -0.00084 -0.00339 -0.01626 -0.01964 3.13134 D27 0.00034 0.00047 0.00630 -0.01598 -0.00966 -0.00932 D28 -0.00226 0.00023 0.00390 0.00672 0.01060 0.00834 D29 3.13029 0.00154 0.01360 0.00700 0.02058 -3.13231 Item Value Threshold Converged? Maximum Force 0.012620 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.346710 0.001800 NO RMS Displacement 0.094029 0.001200 NO Predicted change in Energy=-1.850750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442012 4.514072 -0.380531 2 6 0 -1.767804 4.630619 0.402057 3 1 0 -1.559951 4.680869 1.467777 4 1 0 -2.355884 3.734428 0.238532 5 6 0 -2.560579 5.847343 -0.025415 6 1 0 -1.980725 6.743324 -0.162995 7 6 0 0.616289 5.534627 -0.022093 8 1 0 -0.022045 3.521488 -0.241035 9 1 0 -0.652713 4.608718 -1.445102 10 6 0 -3.861182 5.868971 -0.228815 11 1 0 -4.475630 4.993917 -0.111936 12 1 0 -4.373876 6.764270 -0.526155 13 6 0 0.577058 6.396634 0.974572 14 1 0 1.384867 7.079938 1.156518 15 1 0 -0.251376 6.465641 1.653994 16 1 0 1.484160 5.515522 -0.659510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543940 0.000000 3 H 2.166530 1.086963 0.000000 4 H 2.157311 1.084314 1.743647 0.000000 5 C 2.528250 1.513818 2.142789 2.139154 0.000000 6 H 2.717448 2.197304 2.662741 3.058664 1.076077 7 C 1.513278 2.584769 2.772117 3.484602 3.192224 8 H 1.086763 2.165967 2.574754 2.392098 3.449674 9 H 1.089342 2.157754 3.051746 2.549470 2.681354 10 C 3.680964 2.512717 3.096075 2.653415 1.316589 11 H 4.070930 2.780017 3.330867 2.490474 2.098390 12 H 4.532566 3.493660 4.029206 3.719809 2.092735 13 C 2.533545 2.990813 2.784585 4.028802 3.338632 14 H 3.504807 4.062968 3.811085 5.101799 4.299163 15 H 2.825643 2.689649 2.220914 3.727199 2.921495 16 H 2.188806 3.533447 3.806390 4.327206 4.107566 6 7 8 9 10 6 H 0.000000 7 C 2.867975 0.000000 8 H 3.771305 2.123236 0.000000 9 H 2.822049 2.119582 1.740571 0.000000 10 C 2.074836 4.494693 4.499978 3.655389 0.000000 11 H 3.047554 5.121335 4.692455 4.066990 1.075605 12 H 2.420640 5.164092 5.434644 4.397490 1.073698 13 C 2.820728 1.318308 3.178536 3.250200 4.628666 14 H 3.630652 2.089934 4.073710 4.126389 5.559373 15 H 2.523728 2.104495 3.508813 3.635056 4.114813 16 H 3.709374 1.076971 2.533761 2.450647 5.374301 11 12 13 14 15 11 H 0.000000 12 H 1.821011 0.000000 13 C 5.355163 5.186433 0.000000 14 H 6.348691 6.007841 1.073575 0.000000 15 H 4.809241 4.673033 1.073629 1.817177 0.000000 16 H 6.007579 5.991138 2.066256 2.399003 3.044193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726780 -1.100824 -0.217316 2 6 0 -0.496459 -0.641548 0.605182 3 1 0 -0.164756 -0.231456 1.555595 4 1 0 -1.114055 -1.503144 0.833138 5 6 0 -1.313925 0.389826 -0.142923 6 1 0 -0.739672 1.145766 -0.649608 7 6 0 1.836098 -0.081083 -0.357153 8 1 0 1.144032 -2.002965 0.222109 9 1 0 0.394731 -1.374964 -1.217943 10 6 0 -2.628861 0.412125 -0.204993 11 1 0 -3.239544 -0.329585 0.278597 12 1 0 -3.158206 1.173090 -0.746797 13 6 0 1.927525 1.077185 0.265738 14 1 0 2.762020 1.733905 0.107939 15 1 0 1.185353 1.427586 0.957893 16 1 0 2.623147 -0.372314 -1.032137 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2709414 1.9911980 1.7329701 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 219.4509304183 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 -0.000665677 0.000457078 -0.003200010 2 6 -0.000420282 0.000308411 -0.000206542 3 1 0.000752517 -0.000191142 -0.001016095 4 1 -0.000535601 0.000345411 -0.000358738 5 6 -0.000122592 0.000725002 0.000514931 6 1 -0.001646284 -0.000147807 0.000323421 7 6 0.000705510 0.001379347 0.003334854 8 1 0.000219864 -0.000266585 0.001032459 9 1 -0.000759547 -0.001022398 0.001642961 10 6 -0.000294463 -0.001046640 -0.000753829 11 1 0.000877259 -0.000030219 0.000353741 12 1 0.000689555 0.000233544 -0.000052703 13 6 0.000452315 -0.000513051 -0.000277253 14 1 0.000461022 -0.000560277 -0.000479924 15 1 0.000574057 -0.000151092 -0.000812082 16 1 -0.000287654 0.000480417 -0.000045192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334854 RMS 0.000933803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003199958 RMS 0.001082473 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 1.83632 RFO step: Lambda=-7.50324507D-04 EMin= 1.86301040D-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 2.91762 0.00001 -0.00012 -0.00152 -0.00163 2.91599 R2 2.85968 0.00217 0.00001 0.00465 0.00466 2.86434 R3 2.05368 0.00046 -0.00060 0.00150 0.00090 2.05458 R4 2.05856 -0.00155 -0.00040 -0.00387 -0.00427 2.05429 R5 2.05406 -0.00086 -0.00024 -0.00175 -0.00199 2.05207 R6 2.04906 0.00006 -0.00067 0.00030 -0.00037 2.04869 R7 2.86070 -0.00006 0.00034 -0.00156 -0.00122 2.85948 R8 2.03349 -0.00105 -0.00009 -0.00263 -0.00272 2.03077 R9 2.48799 -0.00120 0.00116 -0.00206 -0.00090 2.48709 R10 2.49124 -0.00203 0.00106 -0.00386 -0.00280 2.48844 R11 2.03518 -0.00021 -0.00019 -0.00029 -0.00048 2.03470 R12 2.03260 -0.00044 -0.00016 -0.00102 -0.00118 2.03142 R13 2.02899 -0.00012 -0.00010 -0.00025 -0.00035 2.02864 R14 2.02876 -0.00009 -0.00015 -0.00017 -0.00032 2.02844 R15 2.02887 -0.00097 0.00021 -0.00195 -0.00174 2.02713 A1 2.01481 0.00299 -0.00188 0.00721 0.00529 2.02009 A2 1.91317 -0.00092 -0.00021 -0.00928 -0.00954 1.90362 A3 1.89938 -0.00179 0.00162 -0.00579 -0.00423 1.89515 A4 1.89157 -0.00159 -0.00042 -0.00814 -0.00858 1.88299 A5 1.88404 0.00057 0.00060 0.01249 0.01310 1.89714 A6 1.85411 0.00061 0.00053 0.00368 0.00421 1.85832 A7 1.91373 -0.00137 0.00156 -0.00456 -0.00304 1.91069 A8 1.90381 -0.00078 -0.00103 -0.00601 -0.00703 1.89678 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 1.91755 -0.00010 0.00030 0.00298 0.00328 1.92083 A12 1.91526 -0.00176 0.00011 -0.00738 -0.00727 1.90799 A13 2.00770 0.00224 0.00087 0.00985 0.01072 2.01841 A14 2.18238 -0.00203 -0.00109 -0.00800 -0.00910 2.17328 A15 2.09311 -0.00022 0.00022 -0.00185 -0.00163 2.09148 A16 2.21334 0.00282 -0.00219 0.00838 0.00618 2.21952 A17 1.99480 -0.00119 0.00133 -0.00401 -0.00269 1.99210 A18 2.07492 -0.00163 0.00086 -0.00443 -0.00358 2.07133 A19 2.13432 -0.00062 -0.00050 -0.00315 -0.00365 2.13067 A20 2.12726 -0.00041 -0.00052 -0.00224 -0.00276 2.12450 A21 2.02160 0.00103 0.00102 0.00539 0.00641 2.02801 A22 2.11989 -0.00094 -0.00039 -0.00417 -0.00456 2.11533 A23 2.14530 0.00022 -0.00082 -0.00024 -0.00106 2.14424 A24 2.01800 0.00072 0.00121 0.00441 0.00562 2.02362 D1 -0.88043 0.00036 0.00309 -0.01325 -0.01017 -0.89061 D2 -2.91697 0.00077 0.00258 -0.01031 -0.00775 -2.92473 D3 1.24771 0.00144 0.00387 -0.00469 -0.00084 1.24687 D4 1.26105 -0.00029 0.00092 -0.02616 -0.02524 1.23581 D5 -0.77549 0.00011 0.00041 -0.02322 -0.02282 -0.79831 D6 -2.89399 0.00078 0.00169 -0.01759 -0.01591 -2.90990 D7 -3.00125 -0.00107 0.00233 -0.03011 -0.02775 -3.02900 D8 1.24540 -0.00067 0.00182 -0.02717 -0.02534 1.22006 D9 -0.87310 0.00000 0.00311 -0.02155 -0.01842 -0.89153 D10 0.14339 0.00018 0.00685 0.05528 0.06211 0.20550 D11 -3.01607 0.00006 0.00518 0.05128 0.05644 -2.95963 D12 -2.00953 0.00052 0.00888 0.06878 0.07764 -1.93189 D13 1.11420 0.00039 0.00721 0.06478 0.07197 1.18617 D14 2.27245 0.00032 0.00816 0.06219 0.07040 2.34284 D15 -0.88702 0.00019 0.00649 0.05820 0.06473 -0.82229 D16 -0.74401 -0.00043 -0.00433 -0.16302 -0.16736 -0.91137 D17 2.39769 -0.00060 -0.00527 -0.16840 -0.17370 2.22399 D18 1.38193 -0.00008 -0.00284 -0.15877 -0.16159 1.22035 D19 -1.75956 -0.00025 -0.00378 -0.16416 -0.16792 -1.92748 D20 -2.85585 -0.00035 -0.00239 -0.15826 -0.16064 -3.01649 D21 0.28585 -0.00052 -0.00333 -0.16364 -0.16697 0.11887 D22 -0.01083 0.00026 0.00060 0.00848 0.00907 -0.00176 D23 3.13480 0.00017 0.00057 0.00534 0.00589 3.14070 D24 3.13087 0.00009 -0.00038 0.00285 0.00249 3.13336 D25 -0.00668 0.00000 -0.00041 -0.00029 -0.00069 -0.00737 D26 3.13134 -0.00031 -0.00113 -0.01253 -0.01365 3.11768 D27 -0.00932 -0.00018 -0.00056 -0.01175 -0.01230 -0.02163 D28 0.00834 -0.00019 0.00061 -0.00838 -0.00777 0.00057 D29 -3.13231 -0.00005 0.00118 -0.00760 -0.00642 -3.13874 Item Value Threshold Converged? Maximum Force 0.003200 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.396809 0.001800 NO RMS Displacement 0.095242 0.001200 NO Predicted change in Energy=-4.599214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471430 4.527570 -0.366003 2 6 0 -1.777347 4.657961 0.445579 3 1 0 -1.542013 4.708498 1.504474 4 1 0 -2.370486 3.763066 0.295027 5 6 0 -2.585943 5.869387 0.035320 6 1 0 -2.054249 6.803257 0.029409 7 6 0 0.605309 5.546136 -0.048771 8 1 0 -0.051672 3.537334 -0.206861 9 1 0 -0.712891 4.593679 -1.423867 10 6 0 -3.856104 5.836959 -0.307882 11 1 0 -4.420510 4.922172 -0.321918 12 1 0 -4.387218 6.725882 -0.591007 13 6 0 0.636993 6.379062 0.970671 14 1 0 1.462584 7.049627 1.115380 15 1 0 -0.145183 6.432817 1.702805 16 1 0 1.428756 5.546974 -0.742493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543077 0.000000 3 H 2.162768 1.085907 0.000000 4 H 2.151241 1.084120 1.744411 0.000000 5 C 2.536276 1.513173 2.143797 2.133179 0.000000 6 H 2.800074 2.202763 2.612703 3.068113 1.074638 7 C 1.515744 2.590422 2.779425 3.486099 3.208684 8 H 1.087239 2.158573 2.553705 2.383222 3.452485 9 H 1.087083 2.152214 3.045621 2.528267 2.695363 10 C 3.629586 2.505787 3.148503 2.621372 1.316111 11 H 3.968990 2.764990 3.415714 2.434491 2.095345 12 H 4.496287 3.487439 4.068915 3.691956 2.090564 13 C 2.538370 3.011138 2.797106 4.042877 3.394403 14 H 3.506520 4.082383 3.828823 5.115358 4.353168 15 H 2.831319 2.719318 2.227947 3.749850 3.009197 16 H 2.188981 3.532839 3.818033 4.323542 4.102042 6 7 8 9 10 6 H 0.000000 7 C 2.942739 0.000000 8 H 3.838279 2.119410 0.000000 9 H 2.965381 2.129721 1.741889 0.000000 10 C 2.072240 4.478384 4.446592 3.559629 0.000000 11 H 3.043206 5.071764 4.584513 3.881834 1.074982 12 H 2.415294 5.158599 5.395495 4.329044 1.073511 13 C 2.882481 1.316827 3.152183 3.277742 4.702818 14 H 3.688922 2.085823 4.046912 4.148753 5.637790 15 H 2.565543 2.101776 3.469782 3.671620 4.262492 16 H 3.782248 1.076715 2.552885 2.441248 5.310623 11 12 13 14 15 11 H 0.000000 12 H 1.823976 0.000000 13 C 5.419562 5.272743 0.000000 14 H 6.418932 6.102192 1.073405 0.000000 15 H 4.965880 4.831389 1.072711 1.819461 0.000000 16 H 5.897556 5.936187 2.062569 2.389729 3.039981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683017 -1.094581 -0.210093 2 6 0 -0.503163 -0.595248 0.641219 3 1 0 -0.131777 -0.193303 1.579146 4 1 0 -1.134689 -1.441487 0.886923 5 6 0 -1.325008 0.449469 -0.081851 6 1 0 -0.773544 1.281578 -0.479757 7 6 0 1.818776 -0.108776 -0.399085 8 1 0 1.092958 -1.993215 0.244324 9 1 0 0.308836 -1.386812 -1.188019 10 6 0 -2.629263 0.389098 -0.247448 11 1 0 -3.215214 -0.429864 0.128780 12 1 0 -3.168329 1.157555 -0.768321 13 6 0 2.004293 1.024354 0.245611 14 1 0 2.859436 1.642550 0.048730 15 1 0 1.324950 1.387016 0.992390 16 1 0 2.545461 -0.409920 -1.134311 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3753202 1.9611219 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 219.1815156947 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 0.000303162 0.000840069 -0.001289891 2 6 -0.001118809 0.000539707 0.000197050 3 1 0.000137197 -0.000006558 -0.000213377 4 1 -0.000536489 -0.000004397 0.000045848 5 6 0.000799410 -0.000775586 0.000791529 6 1 -0.000237842 0.000212652 0.000069589 7 6 -0.000105173 0.000020203 0.000034617 8 1 0.000208868 -0.000371077 0.000204525 9 1 0.000193418 -0.000121168 0.000643425 10 6 -0.000206741 -0.000248486 -0.000525726 11 1 0.000166357 0.000038186 0.000198842 12 1 0.000073819 0.000001679 -0.000122224 13 6 0.000042261 -0.000162008 -0.000002752 14 1 0.000023005 -0.000047037 -0.000096497 15 1 0.000156806 0.000042779 0.000065363 16 1 0.000100749 0.000041040 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289891 RMS 0.000398587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001047355 RMS 0.000298764 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 1.81527 RFO step: Lambda=-6.36982298D-05 EMin= 1.63753792D-03 Quartic linear search produced a step of 0.38215. Iteration 1 RMS(Cart)= 0.05844536 RMS(Int)= 0.00145556 Iteration 2 RMS(Cart)= 0.00225940 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 2.91599 0.00099 -0.00062 0.00502 0.00439 2.92039 R2 2.86434 0.00008 0.00178 -0.00191 -0.00013 2.86421 R3 2.05458 0.00045 0.00034 0.00142 0.00176 2.05635 R4 2.05429 -0.00068 -0.00163 -0.00098 -0.00261 2.05168 R5 2.05207 -0.00018 -0.00076 0.00023 -0.00053 2.05154 R6 2.04869 0.00029 -0.00014 0.00107 0.00093 2.04962 R7 2.85948 -0.00105 -0.00047 -0.00556 -0.00602 2.85346 R8 2.03077 0.00007 -0.00104 0.00111 0.00007 2.03085 R9 2.48709 0.00009 -0.00035 0.00079 0.00045 2.48754 R10 2.48844 -0.00013 -0.00107 0.00089 -0.00018 2.48826 R11 2.03470 0.00008 -0.00018 0.00049 0.00031 2.03500 R12 2.03142 -0.00012 -0.00045 0.00002 -0.00043 2.03099 R13 2.02864 0.00000 -0.00013 0.00014 0.00001 2.02865 R14 2.02844 -0.00002 -0.00012 0.00002 -0.00010 2.02834 R15 2.02713 -0.00007 -0.00066 0.00034 -0.00033 2.02680 A1 2.02009 0.00086 0.00202 0.00277 0.00478 2.02487 A2 1.90362 -0.00021 -0.00365 0.00196 -0.00170 1.90193 A3 1.89515 -0.00025 -0.00162 0.00076 -0.00089 1.89426 A4 1.88299 -0.00037 -0.00328 0.00064 -0.00264 1.88035 A5 1.89714 -0.00019 0.00501 -0.00541 -0.00041 1.89673 A6 1.85832 0.00012 0.00161 -0.00104 0.00057 1.85889 A7 1.91069 -0.00006 -0.00116 0.00221 0.00103 1.91173 A8 1.89678 0.00026 -0.00269 0.00468 0.00200 1.89877 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 1.92083 0.00018 0.00125 0.00033 0.00158 1.92241 A12 1.90799 -0.00036 -0.00278 -0.00070 -0.00347 1.90452 A13 2.01841 0.00058 0.00410 -0.00097 0.00308 2.02149 A14 2.17328 -0.00059 -0.00348 0.00015 -0.00337 2.16991 A15 2.09148 0.00002 -0.00062 0.00074 0.00007 2.09154 A16 2.21952 0.00052 0.00236 0.00008 0.00243 2.22195 A17 1.99210 -0.00018 -0.00103 0.00009 -0.00095 1.99115 A18 2.07133 -0.00034 -0.00137 -0.00031 -0.00169 2.06964 A19 2.13067 -0.00021 -0.00140 -0.00013 -0.00152 2.12914 A20 2.12450 0.00006 -0.00105 0.00158 0.00052 2.12503 A21 2.02801 0.00015 0.00245 -0.00145 0.00100 2.02902 A22 2.11533 -0.00024 -0.00174 0.00033 -0.00141 2.11392 A23 2.14424 0.00026 -0.00041 0.00200 0.00159 2.14583 A24 2.02362 -0.00002 0.00215 -0.00233 -0.00018 2.02343 D1 -0.89061 0.00008 -0.00389 0.00127 -0.00261 -0.89322 D2 -2.92473 -0.00004 -0.00296 -0.00204 -0.00501 -2.92974 D3 1.24687 0.00026 -0.00032 -0.00065 -0.00097 1.24590 D4 1.23581 0.00003 -0.00964 0.00561 -0.00404 1.23177 D5 -0.79831 -0.00009 -0.00872 0.00229 -0.00644 -0.80475 D6 -2.90990 0.00021 -0.00608 0.00368 -0.00240 -2.91229 D7 -3.02900 -0.00008 -0.01061 0.00584 -0.00476 -3.03376 D8 1.22006 -0.00020 -0.00968 0.00253 -0.00716 1.21291 D9 -0.89153 0.00010 -0.00704 0.00392 -0.00312 -0.89464 D10 0.20550 0.00010 0.02373 0.02338 0.04710 0.25260 D11 -2.95963 0.00001 0.02157 0.01645 0.03800 -2.92163 D12 -1.93189 0.00007 0.02967 0.01841 0.04808 -1.88381 D13 1.18617 -0.00001 0.02750 0.01148 0.03898 1.22515 D14 2.34284 0.00022 0.02690 0.02208 0.04900 2.39184 D15 -0.82229 0.00014 0.02474 0.01515 0.03990 -0.78239 D16 -0.91137 -0.00006 -0.06396 -0.02493 -0.08889 -1.00026 D17 2.22399 -0.00024 -0.06638 -0.03965 -0.10604 2.11795 D18 1.22035 -0.00003 -0.06175 -0.02583 -0.08756 1.13278 D19 -1.92748 -0.00020 -0.06417 -0.04055 -0.10472 -2.03220 D20 -3.01649 -0.00013 -0.06139 -0.02661 -0.08799 -3.10448 D21 0.11887 -0.00030 -0.06381 -0.04133 -0.10515 0.01373 D22 -0.00176 0.00022 0.00347 0.01239 0.01584 0.01409 D23 3.14070 0.00021 0.00225 0.01290 0.01514 -3.12735 D24 3.13336 0.00004 0.00095 -0.00291 -0.00195 3.13141 D25 -0.00737 0.00003 -0.00026 -0.00240 -0.00265 -0.01002 D26 3.11768 -0.00003 -0.00522 -0.00050 -0.00571 3.11197 D27 -0.02163 0.00003 -0.00470 0.00059 -0.00411 -0.02574 D28 0.00057 0.00005 -0.00297 0.00671 0.00374 0.00431 D29 -3.13874 0.00011 -0.00246 0.00780 0.00534 -3.13340 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.225269 0.001800 NO RMS Displacement 0.058427 0.001200 NO Predicted change in Energy=-8.900240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491878 4.537642 -0.355373 2 6 0 -1.786422 4.669645 0.478292 3 1 0 -1.534951 4.724816 1.532949 4 1 0 -2.383551 3.774766 0.340411 5 6 0 -2.601146 5.875035 0.074168 6 1 0 -2.097363 6.822363 0.135036 7 6 0 0.591246 5.558041 -0.067448 8 1 0 -0.066923 3.548842 -0.194736 9 1 0 -0.751968 4.594346 -1.407936 10 6 0 -3.843459 5.820470 -0.357633 11 1 0 -4.376945 4.891215 -0.441125 12 1 0 -4.380497 6.703964 -0.646529 13 6 0 0.671078 6.366312 0.968944 14 1 0 1.501638 7.035761 1.087638 15 1 0 -0.072404 6.399728 1.741250 16 1 0 1.382142 5.577436 -0.798045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545401 0.000000 3 H 2.165362 1.085626 0.000000 4 H 2.155115 1.084612 1.744954 0.000000 5 C 2.534193 1.509985 2.141919 2.128229 0.000000 6 H 2.835142 2.201977 2.582668 3.067886 1.074678 7 C 1.515676 2.596225 2.788592 3.492254 3.211216 8 H 1.088171 2.160057 2.554000 2.388345 3.450474 9 H 1.085703 2.152584 3.046127 2.527942 2.693744 10 C 3.588696 2.500913 3.178674 2.608351 1.316347 11 H 3.902064 2.757758 3.464331 2.414720 2.094490 12 H 4.460838 3.483231 4.094421 3.679951 2.091080 13 C 2.539748 3.026339 2.806986 4.054864 3.427744 14 H 3.506706 4.096480 3.841828 5.127098 4.382607 15 H 2.835340 2.743376 2.233330 3.767516 3.073923 16 H 2.188397 3.534532 3.830133 4.327371 4.088508 6 7 8 9 10 6 H 0.000000 7 C 2.977941 0.000000 8 H 3.866184 2.118081 0.000000 9 H 3.025708 2.128343 1.741901 0.000000 10 C 2.072525 4.451931 4.410108 3.487668 0.000000 11 H 3.042660 5.026650 4.520947 3.763417 1.074752 12 H 2.416105 5.134852 5.363379 4.265730 1.073514 13 C 2.927056 1.316732 3.136389 3.288538 4.736961 14 H 3.729048 2.084872 4.032799 4.155375 5.668845 15 H 2.618970 2.102441 3.446103 3.693046 4.354504 16 H 3.811487 1.076877 2.564949 2.427521 5.249755 11 12 13 14 15 11 H 0.000000 12 H 1.824352 0.000000 13 C 5.444882 5.314337 0.000000 14 H 6.441578 6.141412 1.073350 0.000000 15 H 5.056426 4.934948 1.072538 1.819163 0.000000 16 H 5.810797 5.873672 2.061598 2.386795 3.039718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654221 -1.088032 -0.204610 2 6 0 -0.508833 -0.568348 0.670318 3 1 0 -0.113713 -0.167581 1.598677 4 1 0 -1.149444 -1.403542 0.931950 5 6 0 -1.329502 0.480509 -0.041339 6 1 0 -0.790048 1.345185 -0.382303 7 6 0 1.800788 -0.122323 -0.428362 8 1 0 1.063110 -1.988677 0.249004 9 1 0 0.254678 -1.382977 -1.170075 10 6 0 -2.620338 0.378458 -0.278192 11 1 0 -3.191676 -0.474886 0.038775 12 1 0 -3.161335 1.144935 -0.799986 13 6 0 2.049225 0.988615 0.233362 14 1 0 2.910604 1.587911 0.007641 15 1 0 1.419963 1.350371 1.022983 16 1 0 2.484499 -0.424007 -1.203726 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4075115 1.9484694 1.7319517 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 219.0934400061 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 0.000186738 -0.000179773 -0.000370906 2 6 -0.000254175 -0.000087364 0.000770810 3 1 0.000194172 -0.000141448 -0.000116970 4 1 0.000321008 -0.000100024 -0.000098797 5 6 0.000318139 0.000221750 -0.000704253 6 1 -0.000155010 0.000187674 0.000200182 7 6 0.000083021 -0.000070519 0.000342510 8 1 -0.000100637 0.000006996 0.000022882 9 1 -0.000194232 -0.000083782 0.000037986 10 6 0.000006713 0.000227632 -0.000033144 11 1 -0.000015504 -0.000047826 0.000089638 12 1 -0.000009497 -0.000024348 0.000042208 13 6 -0.000074970 -0.000109203 -0.000189458 14 1 0.000007279 0.000046550 -0.000006612 15 1 -0.000220066 0.000028149 0.000062732 16 1 -0.000092979 0.000125535 -0.000048809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770810 RMS 0.000214025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001015830 RMS 0.000217541 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 7.8798D-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=-5.01099195D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86120 0.13880 Iteration 1 RMS(Cart)= 0.00452069 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 2.92039 -0.00024 -0.00061 0.00056 -0.00005 2.92033 R2 2.86421 -0.00017 0.00002 0.00043 0.00044 2.86466 R3 2.05635 -0.00004 -0.00024 0.00008 -0.00016 2.05618 R4 2.05168 0.00001 0.00036 -0.00065 -0.00029 2.05139 R5 2.05154 -0.00008 0.00007 -0.00046 -0.00039 2.05115 R6 2.04962 -0.00008 -0.00013 -0.00012 -0.00025 2.04937 R7 2.85346 0.00048 0.00084 0.00081 0.00165 2.85511 R8 2.03085 0.00010 -0.00001 0.00002 0.00001 2.03086 R9 2.48754 -0.00002 -0.00006 0.00026 0.00020 2.48773 R10 2.48826 -0.00014 0.00002 -0.00004 -0.00002 2.48825 R11 2.03500 -0.00003 -0.00004 -0.00010 -0.00014 2.03486 R12 2.03099 0.00004 0.00006 -0.00005 0.00001 2.03100 R13 2.02865 -0.00003 0.00000 -0.00010 -0.00010 2.02855 R14 2.02834 0.00003 0.00001 0.00003 0.00004 2.02838 R15 2.02680 0.00020 0.00005 0.00007 0.00012 2.02692 A1 2.02487 -0.00102 -0.00066 -0.00152 -0.00218 2.02269 A2 1.90193 0.00019 0.00024 -0.00073 -0.00050 1.90143 A3 1.89426 0.00016 0.00012 -0.00058 -0.00046 1.89380 A4 1.88035 0.00043 0.00037 0.00004 0.00040 1.88075 A5 1.89673 0.00041 0.00006 0.00243 0.00249 1.89922 A6 1.85889 -0.00011 -0.00008 0.00054 0.00046 1.85935 A7 1.91173 0.00001 -0.00014 -0.00087 -0.00101 1.91071 A8 1.89877 -0.00013 -0.00028 -0.00184 -0.00212 1.89666 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 1.92241 0.00025 -0.00022 0.00281 0.00259 1.92500 A12 1.90452 0.00043 0.00048 0.00051 0.00099 1.90551 A13 2.02149 0.00012 -0.00043 0.00240 0.00197 2.02346 A14 2.16991 0.00007 0.00047 -0.00105 -0.00059 2.16932 A15 2.09154 -0.00018 -0.00001 -0.00123 -0.00125 2.09030 A16 2.22195 -0.00046 -0.00034 0.00001 -0.00033 2.22162 A17 1.99115 0.00025 0.00013 0.00055 0.00067 1.99182 A18 2.06964 0.00021 0.00023 -0.00038 -0.00015 2.06949 A19 2.12914 -0.00006 0.00021 -0.00091 -0.00070 2.12845 A20 2.12503 0.00004 -0.00007 0.00016 0.00008 2.12511 A21 2.02902 0.00002 -0.00014 0.00075 0.00061 2.02963 A22 2.11392 0.00005 0.00020 -0.00053 -0.00033 2.11358 A23 2.14583 -0.00009 -0.00022 0.00014 -0.00008 2.14575 A24 2.02343 0.00004 0.00003 0.00039 0.00042 2.02385 D1 -0.89322 -0.00010 0.00036 0.00305 0.00341 -0.88981 D2 -2.92974 0.00000 0.00070 0.00366 0.00436 -2.92538 D3 1.24590 -0.00012 0.00014 0.00511 0.00524 1.25114 D4 1.23177 -0.00010 0.00056 0.00145 0.00201 1.23379 D5 -0.80475 -0.00001 0.00089 0.00207 0.00296 -0.80179 D6 -2.91229 -0.00013 0.00033 0.00351 0.00384 -2.90845 D7 -3.03376 -0.00004 0.00066 0.00138 0.00204 -3.03172 D8 1.21291 0.00005 0.00099 0.00199 0.00299 1.21589 D9 -0.89464 -0.00007 0.00043 0.00344 0.00387 -0.89077 D10 0.25260 -0.00009 -0.00654 -0.00419 -0.01073 0.24188 D11 -2.92163 0.00005 -0.00527 0.00261 -0.00267 -2.92429 D12 -1.88381 0.00003 -0.00667 -0.00221 -0.00889 -1.89270 D13 1.22515 0.00017 -0.00541 0.00458 -0.00083 1.22432 D14 2.39184 -0.00028 -0.00680 -0.00411 -0.01091 2.38093 D15 -0.78239 -0.00014 -0.00554 0.00269 -0.00285 -0.78524 D16 -1.00026 -0.00010 0.01234 -0.01586 -0.00353 -1.00379 D17 2.11795 0.00005 0.01472 -0.01036 0.00436 2.12231 D18 1.13278 -0.00027 0.01215 -0.01590 -0.00375 1.12903 D19 -2.03220 -0.00012 0.01453 -0.01040 0.00414 -2.02806 D20 -3.10448 0.00010 0.01221 -0.01305 -0.00084 -3.10531 D21 0.01373 0.00025 0.01459 -0.00754 0.00705 0.02078 D22 0.01409 -0.00001 -0.00220 0.00090 -0.00130 0.01279 D23 -3.12735 -0.00011 -0.00210 -0.00273 -0.00483 -3.13217 D24 3.13141 0.00015 0.00027 0.00665 0.00692 3.13833 D25 -0.01002 0.00005 0.00037 0.00302 0.00339 -0.00663 D26 3.11197 0.00010 0.00079 0.00452 0.00531 3.11728 D27 -0.02574 -0.00001 0.00057 0.00242 0.00299 -0.02275 D28 0.00431 -0.00005 -0.00052 -0.00256 -0.00308 0.00123 D29 -3.13340 -0.00016 -0.00074 -0.00466 -0.00540 -3.13880 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.015843 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-7.397108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490974 4.536436 -0.357399 2 6 0 -1.784650 4.669972 0.477317 3 1 0 -1.531223 4.724780 1.531315 4 1 0 -2.380822 3.774636 0.339317 5 6 0 -2.598877 5.875963 0.070731 6 1 0 -2.097009 6.824291 0.131960 7 6 0 0.593618 5.554301 -0.064825 8 1 0 -0.068591 3.546371 -0.198358 9 1 0 -0.752055 4.595552 -1.409424 10 6 0 -3.843049 5.821317 -0.355997 11 1 0 -4.377293 4.892011 -0.433949 12 1 0 -4.381342 6.704679 -0.642764 13 6 0 0.667670 6.366265 0.969095 14 1 0 1.497270 7.036678 1.089255 15 1 0 -0.080788 6.403210 1.736507 16 1 0 1.386711 5.573919 -0.792918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545374 0.000000 3 H 2.164447 1.085422 0.000000 4 H 2.153434 1.084478 1.745121 0.000000 5 C 2.533947 1.510858 2.144391 2.129616 0.000000 6 H 2.837799 2.204071 2.585780 3.069845 1.074685 7 C 1.515912 2.594632 2.784011 3.489675 3.211521 8 H 1.088086 2.159601 2.553372 2.384872 3.449893 9 H 1.085549 2.152111 3.044955 2.526833 2.690923 10 C 3.589893 2.501402 3.179447 2.609689 1.316452 11 H 3.903303 2.757082 3.462707 2.415029 2.094189 12 H 4.462923 3.483880 4.095094 3.681266 2.091178 13 C 2.539747 3.022107 2.801017 4.050489 3.423125 14 H 3.506727 4.092281 3.835631 5.122785 4.377565 15 H 2.835055 2.737302 2.227778 3.761874 3.064894 16 H 2.189006 3.533857 3.825890 4.325931 4.089258 6 7 8 9 10 6 H 0.000000 7 C 2.981790 0.000000 8 H 3.868896 2.118522 0.000000 9 H 3.025235 2.130254 1.742007 0.000000 10 C 2.071887 4.454222 4.409849 3.488044 0.000000 11 H 3.041982 5.028403 4.520085 3.765872 1.074757 12 H 2.415094 5.138833 5.363975 4.267073 1.073463 13 C 2.924728 1.316723 3.139559 3.287613 4.732803 14 H 3.725636 2.084689 4.036349 4.154751 5.664350 15 H 2.610944 2.102443 3.450418 3.689866 4.344167 16 H 3.815119 1.076800 2.565611 2.431378 5.253807 11 12 13 14 15 11 H 0.000000 12 H 1.824661 0.000000 13 C 5.440001 5.310850 0.000000 14 H 6.436633 6.137441 1.073373 0.000000 15 H 5.045251 4.924081 1.072602 1.819473 0.000000 16 H 5.815290 5.879761 2.061436 2.386307 3.039616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655469 -1.088975 -0.205478 2 6 0 -0.506918 -0.568246 0.669667 3 1 0 -0.110217 -0.167242 1.597010 4 1 0 -1.145699 -1.404494 0.931852 5 6 0 -1.328624 0.478990 -0.045026 6 1 0 -0.791940 1.345235 -0.386402 7 6 0 1.802997 -0.123059 -0.424963 8 1 0 1.062565 -1.990460 0.247874 9 1 0 0.255236 -1.382393 -1.170950 10 6 0 -2.620545 0.377313 -0.276649 11 1 0 -3.190937 -0.474478 0.046166 12 1 0 -3.163384 1.143640 -0.796640 13 6 0 2.044459 0.991569 0.233110 14 1 0 2.904458 1.593114 0.008005 15 1 0 1.409482 1.355112 1.017403 16 1 0 2.489411 -0.423583 -1.198281 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4050291 1.9505526 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 219.1158010873 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 0.000385115 -0.000170172 0.000243901 2 6 -0.000110178 0.000054212 -0.000022661 3 1 -0.000046130 0.000033780 -0.000020371 4 1 -0.000006796 -0.000005967 0.000006602 5 6 -0.000103287 -0.000033061 0.000255084 6 1 0.000151456 0.000000518 -0.000048792 7 6 -0.000336675 0.000294590 -0.000307867 8 1 -0.000027366 -0.000038868 -0.000031714 9 1 0.000038189 0.000063914 -0.000079305 10 6 0.000134868 0.000058899 0.000156544 11 1 -0.000037084 -0.000013947 -0.000098018 12 1 -0.000002908 -0.000029584 -0.000078028 13 6 -0.000076979 -0.000094404 -0.000182432 14 1 0.000018909 -0.000016718 0.000076134 15 1 -0.000061026 -0.000006132 0.000087286 16 1 0.000079890 -0.000097060 0.000043639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385115 RMS 0.000130406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000375678 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 8.2345D-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=-1.13783819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67406 0.27916 0.04678 Iteration 1 RMS(Cart)= 0.00149167 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 2.92033 0.00010 -0.00019 0.00051 0.00032 2.92066 R2 2.86466 -0.00027 -0.00014 -0.00014 -0.00028 2.86438 R3 2.05618 0.00002 -0.00003 0.00006 0.00003 2.05621 R4 2.05139 0.00007 0.00022 -0.00006 0.00015 2.05154 R5 2.05115 -0.00003 0.00015 -0.00023 -0.00008 2.05107 R6 2.04937 0.00001 0.00004 -0.00002 0.00002 2.04938 R7 2.85511 -0.00014 -0.00026 0.00032 0.00006 2.85517 R8 2.03086 0.00007 -0.00001 0.00002 0.00001 2.03087 R9 2.48773 -0.00008 -0.00009 -0.00007 -0.00016 2.48758 R10 2.48825 -0.00009 0.00001 -0.00021 -0.00019 2.48805 R11 2.03486 0.00003 0.00003 0.00001 0.00004 2.03490 R12 2.03100 0.00004 0.00002 0.00007 0.00009 2.03109 R13 2.02855 0.00000 0.00003 -0.00004 -0.00001 2.02854 R14 2.02838 0.00001 -0.00001 0.00006 0.00005 2.02843 R15 2.02692 0.00010 -0.00002 0.00007 0.00004 2.02697 A1 2.02269 -0.00038 0.00049 -0.00080 -0.00031 2.02238 A2 1.90143 0.00006 0.00024 -0.00005 0.00019 1.90162 A3 1.89380 0.00018 0.00019 -0.00038 -0.00019 1.89361 A4 1.88075 0.00024 -0.00001 0.00068 0.00067 1.88142 A5 1.89922 -0.00004 -0.00079 0.00051 -0.00028 1.89894 A6 1.85935 -0.00005 -0.00018 0.00012 -0.00006 1.85929 A7 1.91071 0.00010 0.00028 -0.00051 -0.00023 1.91048 A8 1.89666 0.00005 0.00060 -0.00069 -0.00009 1.89656 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 1.92500 -0.00006 -0.00092 0.00086 -0.00006 1.92494 A12 1.90551 0.00015 -0.00016 0.00045 0.00029 1.90580 A13 2.02346 -0.00017 -0.00079 0.00062 -0.00016 2.02330 A14 2.16932 0.00013 0.00035 -0.00009 0.00026 2.16958 A15 2.09030 0.00005 0.00040 -0.00056 -0.00016 2.09014 A16 2.22162 -0.00029 -0.00001 0.00017 0.00017 2.22179 A17 1.99182 0.00013 -0.00017 0.00004 -0.00014 1.99169 A18 2.06949 0.00015 0.00013 -0.00024 -0.00011 2.06938 A19 2.12845 0.00005 0.00030 -0.00011 0.00018 2.12863 A20 2.12511 0.00001 -0.00005 0.00013 0.00008 2.12518 A21 2.02963 -0.00006 -0.00025 -0.00001 -0.00026 2.02937 A22 2.11358 0.00007 0.00018 -0.00007 0.00011 2.11369 A23 2.14575 -0.00003 -0.00005 0.00023 0.00018 2.14594 A24 2.02385 -0.00004 -0.00013 -0.00017 -0.00030 2.02356 D1 -0.88981 -0.00009 -0.00099 -0.00018 -0.00117 -0.89097 D2 -2.92538 -0.00015 -0.00119 0.00009 -0.00110 -2.92648 D3 1.25114 -0.00023 -0.00166 0.00027 -0.00140 1.24974 D4 1.23379 0.00001 -0.00047 0.00012 -0.00035 1.23343 D5 -0.80179 -0.00004 -0.00066 0.00038 -0.00028 -0.80207 D6 -2.90845 -0.00013 -0.00114 0.00056 -0.00058 -2.90903 D7 -3.03172 0.00008 -0.00044 0.00002 -0.00042 -3.03214 D8 1.21589 0.00003 -0.00064 0.00029 -0.00035 1.21554 D9 -0.89077 -0.00006 -0.00112 0.00046 -0.00065 -0.89142 D10 0.24188 0.00003 0.00129 -0.00112 0.00018 0.24205 D11 -2.92429 -0.00004 -0.00091 -0.00255 -0.00346 -2.92775 D12 -1.89270 0.00001 0.00065 -0.00103 -0.00038 -1.89308 D13 1.22432 -0.00006 -0.00155 -0.00247 -0.00402 1.22030 D14 2.38093 -0.00004 0.00126 -0.00179 -0.00052 2.38041 D15 -0.78524 -0.00011 -0.00094 -0.00322 -0.00416 -0.78940 D16 -1.00379 0.00005 0.00531 -0.00053 0.00477 -0.99901 D17 2.12231 -0.00002 0.00354 -0.00263 0.00091 2.12322 D18 1.12903 0.00000 0.00532 -0.00088 0.00444 1.13347 D19 -2.02806 -0.00007 0.00355 -0.00297 0.00058 -2.02748 D20 -3.10531 0.00002 0.00439 0.00031 0.00470 -3.10062 D21 0.02078 -0.00006 0.00262 -0.00178 0.00083 0.02162 D22 0.01279 -0.00003 -0.00032 0.00088 0.00056 0.01335 D23 -3.13217 0.00011 0.00087 0.00259 0.00346 -3.12872 D24 3.13833 -0.00011 -0.00216 -0.00128 -0.00344 3.13489 D25 -0.00663 0.00002 -0.00098 0.00043 -0.00054 -0.00718 D26 3.11728 -0.00009 -0.00146 -0.00163 -0.00310 3.11418 D27 -0.02275 -0.00002 -0.00078 -0.00002 -0.00080 -0.02356 D28 0.00123 -0.00002 0.00083 -0.00015 0.00068 0.00191 D29 -3.13880 0.00005 0.00151 0.00146 0.00298 -3.13583 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004837 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.715552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490716 4.536357 -0.357653 2 6 0 -1.784564 4.669249 0.477214 3 1 0 -1.530933 4.723349 1.531157 4 1 0 -2.380565 3.773884 0.338594 5 6 0 -2.598736 5.875654 0.071630 6 1 0 -2.095236 6.823341 0.129400 7 6 0 0.592797 5.555177 -0.065174 8 1 0 -0.067902 3.546377 -0.199116 9 1 0 -0.752051 4.595754 -1.409683 10 6 0 -3.843141 5.821874 -0.354273 11 1 0 -4.378283 4.893002 -0.431889 12 1 0 -4.380183 6.705267 -0.643258 13 6 0 0.666257 6.367292 0.968540 14 1 0 1.496658 7.036506 1.090074 15 1 0 -0.082412 6.404341 1.735772 16 1 0 1.387606 5.572958 -0.791471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545544 0.000000 3 H 2.164398 1.085380 0.000000 4 H 2.153521 1.084487 1.745154 0.000000 5 C 2.534117 1.510889 2.144348 2.129860 0.000000 6 H 2.835842 2.203997 2.587146 3.069912 1.074691 7 C 1.515763 2.594397 2.783961 3.489543 3.210498 8 H 1.088102 2.159906 2.553344 2.385225 3.450210 9 H 1.085629 2.152177 3.044910 2.526658 2.691222 10 C 3.590448 2.501530 3.179293 2.610259 1.316370 11 H 3.904598 2.757519 3.462619 2.415977 2.094260 12 H 4.462476 3.483972 4.095644 3.681781 2.091142 13 C 2.539625 3.021799 2.801201 4.050397 3.421452 14 H 3.506610 4.092177 3.835565 5.122722 4.376877 15 H 2.835226 2.737121 2.228411 3.762036 3.062804 16 H 2.188797 3.533966 3.825481 4.325832 4.089925 6 7 8 9 10 6 H 0.000000 7 C 2.978525 0.000000 8 H 3.867363 2.118901 0.000000 9 H 3.022427 2.129979 1.742046 0.000000 10 C 2.071726 4.453341 4.410712 3.488853 0.000000 11 H 3.041966 5.028378 4.521831 3.767492 1.074804 12 H 2.414938 5.136868 5.363918 4.266239 1.073457 13 C 2.921982 1.316621 3.140059 3.287231 4.730960 14 H 3.724249 2.084682 4.036194 4.154846 5.663472 15 H 2.609109 2.102473 3.451371 3.689619 4.341732 16 H 3.813351 1.076822 2.564453 2.432128 5.254885 11 12 13 14 15 11 H 0.000000 12 H 1.824551 0.000000 13 C 5.438944 5.308359 0.000000 14 H 6.436296 6.136075 1.073398 0.000000 15 H 5.043551 4.921501 1.072624 1.819346 0.000000 16 H 5.816968 5.879752 2.061298 2.386226 3.039590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656042 -1.089236 -0.205920 2 6 0 -0.506882 -0.569423 0.669357 3 1 0 -0.110385 -0.169359 1.597144 4 1 0 -1.145592 -1.406072 0.930471 5 6 0 -1.328230 0.478684 -0.044539 6 1 0 -0.790385 1.343144 -0.388620 7 6 0 1.802503 -0.122195 -0.425002 8 1 0 1.063424 -1.990950 0.246756 9 1 0 0.255943 -1.382117 -1.171701 10 6 0 -2.620147 0.378065 -0.276176 11 1 0 -3.191400 -0.473286 0.046433 12 1 0 -3.161937 1.143649 -0.798339 13 6 0 2.043009 0.992371 0.233323 14 1 0 2.903970 1.593369 0.010321 15 1 0 1.407484 1.355663 1.017319 16 1 0 2.491109 -0.423637 -1.196041 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4009265 1.9515701 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 219.1274804983 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 = 0.7083D-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 0.000105407 -0.000007832 0.000105028 2 6 -0.000084055 0.000024728 0.000048282 3 1 -0.000032760 0.000012794 0.000020264 4 1 -0.000030176 0.000019301 0.000020694 5 6 0.000110919 -0.000059624 -0.000059727 6 1 0.000100358 0.000011478 0.000104994 7 6 -0.000050787 -0.000037984 -0.000225913 8 1 0.000002341 0.000023335 0.000009531 9 1 0.000032739 0.000027983 -0.000048879 10 6 0.000045779 -0.000025368 -0.000036815 11 1 -0.000033725 0.000011004 0.000001192 12 1 -0.000025980 -0.000000618 0.000026159 13 6 -0.000011817 -0.000062804 0.000031767 14 1 -0.000028157 0.000029161 0.000007264 15 1 -0.000103367 0.000028000 0.000025485 16 1 0.000003281 0.000006446 -0.000029325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225913 RMS 0.000058220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000303819 RMS 0.000090806 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 3.8382D-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 1.39160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-5.67228068D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81567 0.09954 0.07354 0.01125 Iteration 1 RMS(Cart)= 0.00064080 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 2.92066 0.00002 -0.00010 0.00050 0.00040 2.92106 R2 2.86438 -0.00020 0.00002 -0.00026 -0.00025 2.86413 R3 2.05621 -0.00002 -0.00001 -0.00004 -0.00005 2.05616 R4 2.05154 0.00004 0.00003 0.00010 0.00012 2.05166 R5 2.05107 0.00001 0.00005 -0.00007 -0.00002 2.05105 R6 2.04938 0.00000 0.00001 -0.00003 -0.00002 2.04936 R7 2.85517 -0.00017 -0.00008 -0.00019 -0.00028 2.85489 R8 2.03087 0.00006 0.00000 0.00000 -0.00001 2.03086 R9 2.48758 0.00002 0.00001 0.00002 0.00003 2.48761 R10 2.48805 0.00004 0.00004 0.00001 0.00005 2.48810 R11 2.03490 0.00002 0.00000 0.00005 0.00005 2.03495 R12 2.03109 0.00001 -0.00001 0.00006 0.00005 2.03113 R13 2.02854 0.00001 0.00001 -0.00001 0.00000 2.02854 R14 2.02843 0.00000 -0.00001 0.00003 0.00002 2.02845 R15 2.02697 0.00009 -0.00001 0.00002 0.00001 2.02698 A1 2.02238 -0.00027 0.00019 -0.00007 0.00012 2.02250 A2 1.90162 0.00005 0.00003 0.00004 0.00006 1.90169 A3 1.89361 0.00013 0.00008 -0.00005 0.00003 1.89364 A4 1.88142 0.00015 -0.00013 0.00019 0.00007 1.88149 A5 1.89894 -0.00002 -0.00015 -0.00016 -0.00031 1.89863 A6 1.85929 -0.00003 -0.00003 0.00006 0.00003 1.85932 A7 1.91048 0.00011 0.00012 -0.00001 0.00011 1.91059 A8 1.89656 0.00008 0.00017 0.00005 0.00022 1.89678 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 1.92494 -0.00002 -0.00023 0.00017 -0.00006 1.92489 A12 1.90580 0.00012 -0.00010 0.00009 -0.00001 1.90579 A13 2.02330 -0.00015 -0.00017 -0.00014 -0.00031 2.02299 A14 2.16958 0.00008 0.00004 0.00013 0.00017 2.16976 A15 2.09014 0.00008 0.00013 0.00001 0.00014 2.09029 A16 2.22179 -0.00030 -0.00003 0.00009 0.00006 2.22184 A17 1.99169 0.00014 -0.00002 -0.00002 -0.00004 1.99164 A18 2.06938 0.00016 0.00005 -0.00006 -0.00001 2.06937 A19 2.12863 0.00003 0.00004 0.00016 0.00020 2.12883 A20 2.12518 0.00000 -0.00003 0.00004 0.00002 2.12520 A21 2.02937 -0.00003 -0.00002 -0.00020 -0.00022 2.02915 A22 2.11369 0.00005 0.00002 0.00008 0.00011 2.11380 A23 2.14594 -0.00005 -0.00005 0.00017 0.00012 2.14606 A24 2.02356 0.00000 0.00002 -0.00025 -0.00023 2.02333 D1 -0.89097 -0.00005 -0.00005 -0.00034 -0.00039 -0.89136 D2 -2.92648 -0.00011 -0.00011 -0.00048 -0.00059 -2.92707 D3 1.24974 -0.00016 -0.00018 -0.00039 -0.00056 1.24918 D4 1.23343 -0.00001 -0.00006 -0.00011 -0.00017 1.23327 D5 -0.80207 -0.00006 -0.00013 -0.00025 -0.00037 -0.80244 D6 -2.90903 -0.00011 -0.00019 -0.00015 -0.00034 -2.90938 D7 -3.03214 0.00006 -0.00004 -0.00004 -0.00008 -3.03222 D8 1.21554 0.00000 -0.00011 -0.00018 -0.00029 1.21525 D9 -0.89142 -0.00005 -0.00017 -0.00008 -0.00026 -0.89168 D10 0.24205 -0.00003 0.00035 -0.00045 -0.00010 0.24195 D11 -2.92775 0.00000 0.00044 -0.00049 -0.00005 -2.92780 D12 -1.89308 -0.00003 0.00028 -0.00060 -0.00031 -1.89340 D13 1.22030 0.00000 0.00037 -0.00064 -0.00027 1.22003 D14 2.38041 -0.00006 0.00047 -0.00069 -0.00022 2.38018 D15 -0.78940 -0.00003 0.00056 -0.00073 -0.00017 -0.78957 D16 -0.99901 -0.00001 0.00042 -0.00080 -0.00038 -0.99939 D17 2.12322 0.00002 0.00066 -0.00075 -0.00010 2.12312 D18 1.13347 -0.00005 0.00048 -0.00095 -0.00046 1.13301 D19 -2.02748 -0.00002 0.00072 -0.00091 -0.00019 -2.02766 D20 -3.10062 -0.00004 0.00019 -0.00067 -0.00048 -3.10110 D21 0.02162 -0.00001 0.00043 -0.00063 -0.00020 0.02142 D22 0.01335 0.00000 -0.00017 0.00016 -0.00001 0.01334 D23 -3.12872 -0.00004 -0.00040 -0.00022 -0.00062 -3.12934 D24 3.13489 0.00003 0.00007 0.00020 0.00027 3.13516 D25 -0.00718 -0.00001 -0.00016 -0.00018 -0.00034 -0.00752 D26 3.11418 0.00004 0.00018 0.00035 0.00053 3.11472 D27 -0.02356 -0.00003 -0.00006 -0.00023 -0.00029 -0.02385 D28 0.00191 0.00001 0.00009 0.00039 0.00048 0.00239 D29 -3.13583 -0.00006 -0.00015 -0.00019 -0.00034 -3.13617 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.002003 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-3.684488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490599 4.536123 -0.357515 2 6 0 -1.784702 4.668779 0.477388 3 1 0 -1.531274 4.722694 1.531378 4 1 0 -2.380891 3.773589 0.338522 5 6 0 -2.598448 5.875322 0.071906 6 1 0 -2.094603 6.822774 0.130460 7 6 0 0.592627 5.555116 -0.065259 8 1 0 -0.067599 3.546240 -0.199057 9 1 0 -0.751844 4.595630 -1.409628 10 6 0 -3.842741 5.822107 -0.354441 11 1 0 -4.378357 4.893528 -0.432627 12 1 0 -4.379583 6.705832 -0.642791 13 6 0 0.665964 6.367534 0.968257 14 1 0 1.495987 7.037292 1.089458 15 1 0 -0.082779 6.404959 1.735405 16 1 0 1.387440 5.572861 -0.791594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545756 0.000000 3 H 2.164655 1.085370 0.000000 4 H 2.153863 1.084477 1.745152 0.000000 5 C 2.533946 1.510743 2.144170 2.129718 0.000000 6 H 2.835440 2.203654 2.586551 3.069655 1.074687 7 C 1.515632 2.594562 2.784445 3.489798 3.210032 8 H 1.088074 2.160118 2.553585 2.385791 3.450107 9 H 1.085694 2.152434 3.045189 2.526969 2.691189 10 C 3.590351 2.501526 3.179292 2.610293 1.316385 11 H 3.904874 2.757841 3.463001 2.416362 2.094410 12 H 4.462422 3.483934 4.095450 3.681819 2.091168 13 C 2.539563 3.022000 2.801867 4.050734 3.420833 14 H 3.506581 4.092359 3.836270 5.123070 4.376069 15 H 2.835345 2.737420 2.229300 3.762540 3.062080 16 H 2.188671 3.534142 3.825948 4.326067 4.089550 6 7 8 9 10 6 H 0.000000 7 C 2.977662 0.000000 8 H 3.866911 2.118816 0.000000 9 H 3.022423 2.129682 1.742095 0.000000 10 C 2.071822 4.452797 4.410829 3.488740 0.000000 11 H 3.042136 5.028254 4.522430 3.767608 1.074829 12 H 2.415103 5.136201 5.364058 4.266319 1.073459 13 C 2.920596 1.316645 3.140133 3.286968 4.730268 14 H 3.722638 2.084773 4.036399 4.154503 5.662467 15 H 2.607270 2.102569 3.451759 3.689519 4.341023 16 H 3.812754 1.076850 2.564260 2.431765 5.254333 11 12 13 14 15 11 H 0.000000 12 H 1.824450 0.000000 13 C 5.438782 5.307303 0.000000 14 H 6.435867 6.134564 1.073408 0.000000 15 H 5.043488 4.920251 1.072630 1.819230 0.000000 16 H 5.816766 5.879143 2.061336 2.386357 3.039680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656156 -1.089293 -0.206032 2 6 0 -0.507076 -0.569925 0.669474 3 1 0 -0.110836 -0.170278 1.597538 4 1 0 -1.146019 -1.406556 0.930031 5 6 0 -1.327934 0.478529 -0.044164 6 1 0 -0.789625 1.343118 -0.387185 7 6 0 1.802328 -0.122086 -0.424989 8 1 0 1.063684 -1.991096 0.246272 9 1 0 0.256198 -1.381819 -1.172051 10 6 0 -2.619768 0.378348 -0.276540 11 1 0 -3.191582 -0.472986 0.045202 12 1 0 -3.161227 1.144605 -0.798063 13 6 0 2.042657 0.992506 0.233404 14 1 0 2.903234 1.593989 0.010176 15 1 0 1.407012 1.355894 1.017265 16 1 0 2.490977 -0.423349 -1.196097 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3985546 1.9520144 1.7332861 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 219.1311541199 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 -0.000005679 -0.000041552 0.000087239 2 6 0.000006342 -0.000004459 -0.000024219 3 1 -0.000009069 0.000010797 0.000023175 4 1 -0.000001590 -0.000002409 0.000007340 5 6 0.000055804 -0.000004651 -0.000050527 6 1 0.000066395 0.000030286 0.000083416 7 6 0.000010655 0.000015732 -0.000155070 8 1 0.000001623 0.000004807 0.000012858 9 1 0.000009946 0.000002147 -0.000002040 10 6 0.000024449 -0.000015872 0.000002229 11 1 0.000003281 0.000010283 0.000002258 12 1 -0.000006081 0.000006119 0.000002024 13 6 -0.000033177 -0.000013217 -0.000003286 14 1 -0.000009553 -0.000000504 0.000002927 15 1 -0.000104076 -0.000007324 0.000025579 16 1 -0.000009271 0.000009816 -0.000013904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155070 RMS 0.000037597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000304901 RMS 0.000080942 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 0.76207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.51574382D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.51467 -1.21858 -0.17716 -0.10033 -0.01861 Iteration 1 RMS(Cart)= 0.00227860 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 2.92106 -0.00009 0.00078 -0.00009 0.00069 2.92174 R2 2.86413 -0.00013 -0.00041 -0.00002 -0.00043 2.86370 R3 2.05616 0.00000 -0.00006 -0.00003 -0.00009 2.05607 R4 2.05166 0.00000 0.00015 -0.00004 0.00011 2.05177 R5 2.05105 0.00002 -0.00011 0.00005 -0.00006 2.05100 R6 2.04936 0.00000 -0.00003 -0.00001 -0.00004 2.04932 R7 2.85489 -0.00007 -0.00032 -0.00011 -0.00043 2.85446 R8 2.03086 0.00006 0.00000 0.00001 0.00001 2.03087 R9 2.48761 -0.00002 0.00003 -0.00007 -0.00004 2.48757 R10 2.48810 0.00000 0.00001 0.00000 0.00001 2.48811 R11 2.03495 0.00000 0.00008 0.00000 0.00008 2.03503 R12 2.03113 -0.00001 0.00009 -0.00006 0.00003 2.03117 R13 2.02854 0.00001 -0.00001 0.00003 0.00002 2.02857 R14 2.02845 -0.00001 0.00004 -0.00002 0.00002 2.02847 R15 2.02698 0.00009 0.00004 0.00005 0.00009 2.02707 A1 2.02250 -0.00030 -0.00009 -0.00001 -0.00010 2.02240 A2 1.90169 0.00006 0.00006 -0.00001 0.00006 1.90174 A3 1.89364 0.00011 -0.00008 -0.00007 -0.00015 1.89349 A4 1.88149 0.00015 0.00030 -0.00004 0.00026 1.88175 A5 1.89863 0.00003 -0.00027 0.00009 -0.00018 1.89844 A6 1.85932 -0.00003 0.00009 0.00005 0.00014 1.85946 A7 1.91059 0.00008 -0.00001 0.00000 -0.00001 1.91058 A8 1.89678 0.00004 0.00009 0.00004 0.00014 1.89692 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 1.92489 -0.00002 0.00023 -0.00025 -0.00001 1.92487 A12 1.90579 0.00012 0.00012 0.00006 0.00019 1.90598 A13 2.02299 -0.00009 -0.00023 -0.00009 -0.00032 2.02266 A14 2.16976 0.00005 0.00021 -0.00002 0.00019 2.16994 A15 2.09029 0.00005 0.00003 0.00011 0.00014 2.09042 A16 2.22184 -0.00030 0.00014 -0.00028 -0.00014 2.22170 A17 1.99164 0.00015 -0.00005 0.00017 0.00012 1.99176 A18 2.06937 0.00016 -0.00010 0.00012 0.00002 2.06940 A19 2.12883 0.00000 0.00025 -0.00003 0.00022 2.12905 A20 2.12520 0.00000 0.00007 -0.00003 0.00004 2.12524 A21 2.02915 0.00000 -0.00032 0.00006 -0.00026 2.02889 A22 2.11380 0.00004 0.00013 0.00004 0.00017 2.11396 A23 2.14606 -0.00007 0.00026 -0.00016 0.00010 2.14616 A24 2.02333 0.00003 -0.00038 0.00011 -0.00027 2.02306 D1 -0.89136 -0.00005 -0.00057 -0.00088 -0.00145 -0.89281 D2 -2.92707 -0.00008 -0.00080 -0.00100 -0.00180 -2.92887 D3 1.24918 -0.00014 -0.00066 -0.00115 -0.00181 1.24737 D4 1.23327 -0.00001 -0.00019 -0.00094 -0.00113 1.23214 D5 -0.80244 -0.00005 -0.00042 -0.00107 -0.00148 -0.80393 D6 -2.90938 -0.00011 -0.00028 -0.00121 -0.00149 -2.91087 D7 -3.03222 0.00004 -0.00009 -0.00092 -0.00102 -3.03324 D8 1.21525 0.00001 -0.00032 -0.00105 -0.00137 1.21388 D9 -0.89168 -0.00005 -0.00018 -0.00120 -0.00138 -0.89306 D10 0.24195 -0.00002 -0.00050 -0.00001 -0.00051 0.24144 D11 -2.92780 0.00000 -0.00071 0.00063 -0.00009 -2.92789 D12 -1.89340 -0.00001 -0.00075 0.00003 -0.00072 -1.89412 D13 1.22003 0.00001 -0.00097 0.00067 -0.00029 1.21974 D14 2.38018 -0.00007 -0.00088 -0.00005 -0.00093 2.37926 D15 -0.78957 -0.00004 -0.00109 0.00059 -0.00050 -0.79007 D16 -0.99939 -0.00001 -0.00123 -0.00140 -0.00263 -1.00202 D17 2.12312 0.00001 -0.00133 -0.00137 -0.00271 2.12041 D18 1.13301 -0.00005 -0.00146 -0.00153 -0.00299 1.13001 D19 -2.02766 -0.00003 -0.00157 -0.00151 -0.00307 -2.03074 D20 -3.10110 -0.00003 -0.00107 -0.00153 -0.00260 -3.10370 D21 0.02142 0.00000 -0.00117 -0.00151 -0.00268 0.01873 D22 0.01334 -0.00001 0.00029 -0.00015 0.00014 0.01348 D23 -3.12934 -0.00002 -0.00021 0.00033 0.00012 -3.12922 D24 3.13516 0.00001 0.00018 -0.00013 0.00006 3.13521 D25 -0.00752 0.00001 -0.00032 0.00035 0.00003 -0.00748 D26 3.11472 0.00002 0.00042 0.00002 0.00044 3.11515 D27 -0.02385 -0.00001 -0.00040 0.00074 0.00034 -0.02351 D28 0.00239 -0.00001 0.00064 -0.00064 -0.00001 0.00239 D29 -3.13617 -0.00004 -0.00018 0.00008 -0.00010 -3.13627 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.002280 0.001200 NO Predicted change in Energy=-6.959323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490726 4.535349 -0.357205 2 6 0 -1.784814 4.667696 0.478443 3 1 0 -1.531002 4.720868 1.532349 4 1 0 -2.381459 3.772926 0.339005 5 6 0 -2.597613 5.874920 0.073932 6 1 0 -2.093607 6.822091 0.135659 7 6 0 0.591762 5.555080 -0.065966 8 1 0 -0.067185 3.545756 -0.198705 9 1 0 -0.752633 4.594582 -1.409229 10 6 0 -3.840981 5.822852 -0.355182 11 1 0 -4.376803 4.894645 -0.436550 12 1 0 -4.377083 6.707275 -0.642812 13 6 0 0.664546 6.368379 0.966903 14 1 0 1.493865 7.039130 1.087528 15 1 0 -0.084060 6.405794 1.734253 16 1 0 1.386390 5.573040 -0.792559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546120 0.000000 3 H 2.164949 1.085340 0.000000 4 H 2.154268 1.084455 1.745262 0.000000 5 C 2.533635 1.510517 2.143939 2.129640 0.000000 6 H 2.835724 2.203240 2.585035 3.069465 1.074692 7 C 1.515405 2.594599 2.785076 3.490003 3.208424 8 H 1.088028 2.160446 2.553467 2.386756 3.449986 9 H 1.085752 2.152685 3.045437 2.526760 2.691280 10 C 3.589133 2.501427 3.180117 2.610420 1.316363 11 H 3.903458 2.758102 3.464873 2.416844 2.094528 12 H 4.461233 3.483813 4.096012 3.681967 2.091183 13 C 2.539275 3.021635 2.802580 4.050776 3.417979 14 H 3.506391 4.091994 3.836929 5.123135 4.372980 15 H 2.835161 2.736897 2.230108 3.762546 3.058830 16 H 2.188584 3.534349 3.826561 4.326376 4.088303 6 7 8 9 10 6 H 0.000000 7 C 2.976101 0.000000 8 H 3.866853 2.118777 0.000000 9 H 3.024349 2.129392 1.742195 0.000000 10 C 2.071887 4.450231 4.410350 3.486769 0.000000 11 H 3.042278 5.025947 4.522043 3.764406 1.074846 12 H 2.415256 5.133198 5.363548 4.264681 1.073471 13 C 2.916201 1.316652 3.140267 3.286451 4.727079 14 H 3.717945 2.084884 4.036699 4.154078 5.658738 15 H 2.601362 2.102674 3.452018 3.689032 4.338204 16 H 3.812099 1.076890 2.564259 2.431683 5.251582 11 12 13 14 15 11 H 0.000000 12 H 1.824328 0.000000 13 C 5.436614 5.303212 0.000000 14 H 6.433224 6.129619 1.073418 0.000000 15 H 5.042182 4.916439 1.072678 1.819125 0.000000 16 H 5.813893 5.875928 2.061390 2.386566 3.039816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656112 -1.089642 -0.206369 2 6 0 -0.507202 -0.571114 0.670167 3 1 0 -0.110812 -0.173023 1.598801 4 1 0 -1.146681 -1.407769 0.929237 5 6 0 -1.326868 0.478837 -0.042162 6 1 0 -0.787941 1.344580 -0.381295 7 6 0 1.801447 -0.121810 -0.425376 8 1 0 1.064136 -1.991586 0.245095 9 1 0 0.255700 -1.381506 -1.172466 10 6 0 -2.618075 0.378842 -0.277956 11 1 0 -3.190545 -0.473544 0.039867 12 1 0 -3.158607 1.146382 -0.798579 13 6 0 2.041002 0.992852 0.233193 14 1 0 2.900857 1.595342 0.009853 15 1 0 1.405354 1.355578 1.017424 16 1 0 2.490046 -0.422245 -1.196909 --------------------------------------------------------------------- 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 219.1565751365 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 -0.000213044 -0.000080938 0.000099109 2 6 0.000184753 -0.000043460 -0.000127433 3 1 0.000004107 -0.000008483 0.000039125 4 1 0.000017599 -0.000022357 0.000001424 5 6 0.000011430 0.000081672 -0.000044061 6 1 0.000015245 0.000034623 0.000051246 7 6 0.000089034 0.000103615 -0.000109193 8 1 0.000008004 -0.000022537 0.000015028 9 1 0.000001531 -0.000022872 0.000039211 10 6 -0.000037357 -0.000004280 -0.000015573 11 1 0.000033877 0.000003241 0.000015139 12 1 0.000010994 0.000011375 0.000004487 13 6 -0.000013430 0.000014550 0.000042631 14 1 0.000001422 -0.000019323 -0.000014514 15 1 -0.000085780 -0.000030025 -0.000007453 16 1 -0.000028384 0.000005200 0.000010826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213044 RMS 0.000060909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237827 RMS 0.000064432 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 2.5089D-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 0.16393 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=-4.47172702D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.91430 -1.23111 0.38276 -0.01709 -0.04886 Iteration 1 RMS(Cart)= 0.00281430 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 2.92174 -0.00024 0.00052 -0.00033 0.00020 2.92194 R2 2.86370 0.00001 -0.00031 0.00016 -0.00015 2.86355 R3 2.05607 0.00003 -0.00007 0.00007 0.00000 2.05608 R4 2.05177 -0.00004 0.00006 -0.00005 0.00001 2.05179 R5 2.05100 0.00004 -0.00007 0.00006 -0.00001 2.05099 R6 2.04932 0.00001 -0.00004 0.00002 -0.00002 2.04930 R7 2.85446 0.00008 -0.00022 0.00021 -0.00001 2.85446 R8 2.03087 0.00004 0.00001 0.00000 0.00001 2.03089 R9 2.48757 -0.00001 -0.00005 0.00003 -0.00002 2.48755 R10 2.48811 -0.00001 -0.00002 0.00000 -0.00002 2.48809 R11 2.03503 -0.00003 0.00005 -0.00005 0.00000 2.03502 R12 2.03117 -0.00002 0.00002 -0.00001 0.00001 2.03118 R13 2.02857 0.00000 0.00001 -0.00001 0.00001 2.02858 R14 2.02847 -0.00001 0.00002 -0.00001 0.00000 2.02847 R15 2.02707 0.00005 0.00009 0.00000 0.00009 2.02716 A1 2.02240 -0.00023 -0.00026 -0.00007 -0.00033 2.02207 A2 1.90174 0.00005 0.00002 0.00004 0.00006 1.90180 A3 1.89349 0.00007 -0.00018 -0.00004 -0.00022 1.89327 A4 1.88175 0.00011 0.00028 0.00017 0.00045 1.88220 A5 1.89844 0.00005 0.00003 -0.00007 -0.00003 1.89841 A6 1.85946 -0.00003 0.00014 -0.00003 0.00011 1.85957 A7 1.91058 0.00003 -0.00010 0.00007 -0.00004 1.91055 A8 1.89692 -0.00001 -0.00006 -0.00016 -0.00021 1.89671 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 1.92487 -0.00002 0.00013 0.00006 0.00019 1.92506 A12 1.90598 0.00008 0.00024 0.00007 0.00031 1.90629 A13 2.02266 -0.00002 -0.00011 0.00005 -0.00006 2.02260 A14 2.16994 0.00001 0.00010 -0.00002 0.00009 2.17003 A15 2.09042 0.00001 0.00001 -0.00003 -0.00002 2.09040 A16 2.22170 -0.00024 -0.00015 -0.00022 -0.00037 2.22133 A17 1.99176 0.00011 0.00015 0.00008 0.00023 1.99200 A18 2.06940 0.00012 0.00001 0.00011 0.00012 2.06952 A19 2.12905 -0.00003 0.00011 -0.00008 0.00003 2.12908 A20 2.12524 0.00000 0.00004 0.00001 0.00005 2.12530 A21 2.02889 0.00003 -0.00015 0.00007 -0.00009 2.02881 A22 2.11396 0.00002 0.00011 0.00004 0.00015 2.11411 A23 2.14616 -0.00008 0.00006 -0.00017 -0.00010 2.14606 A24 2.02306 0.00006 -0.00018 0.00013 -0.00005 2.02301 D1 -0.89281 -0.00004 -0.00111 -0.00169 -0.00280 -0.89561 D2 -2.92887 -0.00004 -0.00132 -0.00146 -0.00278 -2.93165 D3 1.24737 -0.00009 -0.00131 -0.00150 -0.00282 1.24455 D4 1.23214 -0.00002 -0.00091 -0.00149 -0.00239 1.22974 D5 -0.80393 -0.00002 -0.00111 -0.00126 -0.00237 -0.80630 D6 -2.91087 -0.00007 -0.00111 -0.00130 -0.00241 -2.91328 D7 -3.03324 0.00001 -0.00083 -0.00152 -0.00235 -3.03559 D8 1.21388 0.00001 -0.00104 -0.00129 -0.00233 1.21155 D9 -0.89306 -0.00004 -0.00103 -0.00133 -0.00237 -0.89543 D10 0.24144 -0.00001 -0.00095 0.00228 0.00133 0.24277 D11 -2.92789 0.00000 -0.00042 0.00089 0.00047 -2.92742 D12 -1.89412 0.00000 -0.00102 0.00215 0.00113 -1.89298 D13 1.21974 0.00001 -0.00049 0.00076 0.00027 1.22001 D14 2.37926 -0.00004 -0.00134 0.00213 0.00078 2.38004 D15 -0.79007 -0.00003 -0.00082 0.00074 -0.00008 -0.79015 D16 -1.00202 -0.00002 -0.00214 -0.00168 -0.00382 -1.00584 D17 2.12041 0.00000 -0.00217 -0.00140 -0.00357 2.11684 D18 1.13001 -0.00003 -0.00248 -0.00148 -0.00396 1.12605 D19 -2.03074 -0.00002 -0.00251 -0.00121 -0.00372 -2.03445 D20 -3.10370 -0.00001 -0.00196 -0.00159 -0.00355 -3.10725 D21 0.01873 0.00000 -0.00199 -0.00131 -0.00330 0.01543 D22 0.01348 -0.00001 0.00011 0.00018 0.00028 0.01376 D23 -3.12922 -0.00001 0.00030 -0.00057 -0.00027 -3.12949 D24 3.13521 0.00001 0.00007 0.00046 0.00054 3.13575 D25 -0.00748 0.00001 0.00027 -0.00028 -0.00002 -0.00750 D26 3.11515 0.00000 0.00029 -0.00049 -0.00021 3.11495 D27 -0.02351 -0.00002 0.00050 -0.00130 -0.00080 -0.02431 D28 0.00239 -0.00001 -0.00026 0.00095 0.00069 0.00307 D29 -3.13627 -0.00003 -0.00005 0.00014 0.00009 -3.13618 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012108 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-6.193074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490964 4.534262 -0.356687 2 6 0 -1.784752 4.666617 0.479618 3 1 0 -1.530481 4.718657 1.533464 4 1 0 -2.381806 3.772249 0.339447 5 6 0 -2.596621 5.874825 0.076192 6 1 0 -2.092919 6.821885 0.142066 7 6 0 0.590420 5.555551 -0.067225 8 1 0 -0.066596 3.545148 -0.197402 9 1 0 -0.753742 4.592247 -1.408569 10 6 0 -3.838824 5.823877 -0.356389 11 1 0 -4.374500 4.895912 -0.441491 12 1 0 -4.374326 6.709057 -0.642825 13 6 0 0.662999 6.369113 0.965437 14 1 0 1.491409 7.041120 1.085327 15 1 0 -0.085308 6.405882 1.733180 16 1 0 1.384609 5.573978 -0.794281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546224 0.000000 3 H 2.165009 1.085335 0.000000 4 H 2.154193 1.084443 1.745314 0.000000 5 C 2.533434 1.510514 2.144066 2.129853 0.000000 6 H 2.836940 2.203199 2.583774 3.069640 1.074698 7 C 1.515326 2.594355 2.785824 3.489939 3.206203 8 H 1.088028 2.160580 2.552641 2.387462 3.450112 9 H 1.085758 2.152618 3.045466 2.525579 2.691789 10 C 3.587656 2.501474 3.181431 2.610798 1.316355 11 H 3.901260 2.758227 3.467032 2.417294 2.094545 12 H 4.460057 3.483868 4.096996 3.682368 2.091211 13 C 2.538960 3.020926 2.803214 4.050481 3.414703 14 H 3.506215 4.091256 3.837509 5.122856 4.369278 15 H 2.834619 2.735794 2.230502 3.761970 3.055213 16 H 2.188670 3.534257 3.827234 4.326367 4.086371 6 7 8 9 10 6 H 0.000000 7 C 2.974511 0.000000 8 H 3.867586 2.119041 0.000000 9 H 3.028061 2.129303 1.742272 0.000000 10 C 2.071874 4.446777 4.409942 3.484499 0.000000 11 H 3.042289 5.022512 4.521302 3.759966 1.074854 12 H 2.415285 5.129385 5.363325 4.263318 1.073476 13 C 2.911705 1.316640 3.139949 3.286383 4.723443 14 H 3.712845 2.084964 4.036656 4.154179 5.654345 15 H 2.595227 2.102648 3.451274 3.688721 4.335195 16 H 3.811459 1.076888 2.564842 2.431808 5.247710 11 12 13 14 15 11 H 0.000000 12 H 1.824289 0.000000 13 C 5.433798 5.298746 0.000000 14 H 6.429773 6.124020 1.073421 0.000000 15 H 5.040473 4.912534 1.072727 1.819142 0.000000 16 H 5.809611 5.871684 2.061448 2.386805 3.039865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656003 -1.090169 -0.206659 2 6 0 -0.507081 -0.572531 0.670891 3 1 0 -0.110438 -0.176614 1.600341 4 1 0 -1.147031 -1.409379 0.928118 5 6 0 -1.325617 0.479422 -0.039774 6 1 0 -0.786443 1.346963 -0.373898 7 6 0 1.800021 -0.121083 -0.426450 8 1 0 1.064965 -1.991956 0.244267 9 1 0 0.254860 -1.381976 -1.172477 10 6 0 -2.616065 0.379362 -0.279613 11 1 0 -3.188877 -0.474521 0.033569 12 1 0 -3.155794 1.148550 -0.798643 13 6 0 2.039187 0.993014 0.233193 14 1 0 2.898076 1.596812 0.009654 15 1 0 1.403735 1.354291 1.018319 16 1 0 2.488265 -0.420258 -1.198784 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3786708 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 219.1865350677 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 -0.000308434 -0.000042715 0.000068137 2 6 0.000243858 -0.000055416 -0.000196686 3 1 -0.000010234 0.000003872 0.000039668 4 1 -0.000009134 -0.000013382 0.000002778 5 6 -0.000015046 0.000091261 0.000012283 6 1 -0.000003651 0.000013158 0.000012511 7 6 0.000180709 0.000017765 -0.000028293 8 1 0.000027760 -0.000004827 0.000020365 9 1 0.000003728 -0.000032623 0.000043357 10 6 -0.000073438 -0.000021992 0.000019139 11 1 0.000045979 0.000001182 0.000002893 12 1 0.000026500 0.000012178 -0.000011578 13 6 -0.000034097 0.000082784 0.000053063 14 1 0.000009535 -0.000032241 -0.000017060 15 1 -0.000039946 -0.000043025 -0.000019377 16 1 -0.000044090 0.000024023 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308434 RMS 0.000076338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233111 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=-2.14821383D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29666 0.24763 -1.50631 0.84843 0.11359 Iteration 1 RMS(Cart)= 0.00213714 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 2.92194 -0.00023 0.00001 -0.00027 -0.00026 2.92168 R2 2.86355 0.00008 -0.00001 0.00012 0.00011 2.86366 R3 2.05608 0.00002 0.00000 0.00003 0.00003 2.05610 R4 2.05179 -0.00004 -0.00007 0.00002 -0.00005 2.05174 R5 2.05099 0.00004 -0.00001 0.00005 0.00004 2.05103 R6 2.04930 0.00002 -0.00001 0.00004 0.00002 2.04932 R7 2.85446 0.00008 0.00003 0.00005 0.00008 2.85453 R8 2.03089 0.00001 0.00001 -0.00002 0.00000 2.03088 R9 2.48755 0.00000 -0.00004 0.00003 0.00000 2.48755 R10 2.48809 0.00001 -0.00002 0.00003 0.00001 2.48810 R11 2.03502 -0.00003 -0.00001 -0.00003 -0.00005 2.03498 R12 2.03118 -0.00002 -0.00003 0.00002 -0.00002 2.03116 R13 2.02858 0.00000 0.00001 -0.00002 0.00000 2.02857 R14 2.02847 -0.00001 -0.00001 -0.00001 -0.00002 2.02845 R15 2.02716 0.00001 0.00006 -0.00002 0.00004 2.02721 A1 2.02207 -0.00008 -0.00023 0.00005 -0.00018 2.02190 A2 1.90180 0.00003 -0.00004 0.00008 0.00004 1.90184 A3 1.89327 0.00002 -0.00016 0.00016 0.00000 1.89327 A4 1.88220 0.00002 0.00014 -0.00015 -0.00001 1.88219 A5 1.89841 0.00003 0.00022 -0.00012 0.00011 1.89852 A6 1.85957 -0.00001 0.00009 -0.00003 0.00005 1.85962 A7 1.91055 0.00001 -0.00009 0.00021 0.00012 1.91066 A8 1.89671 -0.00002 -0.00019 0.00013 -0.00006 1.89665 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 1.92506 -0.00004 0.00011 -0.00021 -0.00010 1.92496 A12 1.90629 0.00001 0.00017 -0.00014 0.00003 1.90632 A13 2.02260 0.00002 0.00012 -0.00006 0.00006 2.02266 A14 2.17003 -0.00004 -0.00007 -0.00003 -0.00010 2.16993 A15 2.09040 0.00001 -0.00005 0.00009 0.00004 2.09044 A16 2.22133 -0.00014 -0.00026 -0.00017 -0.00043 2.22091 A17 1.99200 0.00007 0.00020 0.00003 0.00022 1.99222 A18 2.06952 0.00007 0.00007 0.00015 0.00022 2.06973 A19 2.12908 -0.00003 -0.00009 0.00001 -0.00008 2.12900 A20 2.12530 -0.00001 0.00001 -0.00003 -0.00002 2.12528 A21 2.02881 0.00004 0.00007 0.00002 0.00009 2.02890 A22 2.11411 0.00000 0.00002 0.00003 0.00006 2.11417 A23 2.14606 -0.00006 -0.00011 -0.00010 -0.00021 2.14585 A24 2.02301 0.00006 0.00009 0.00007 0.00016 2.02317 D1 -0.89561 -0.00001 -0.00112 -0.00124 -0.00235 -0.89796 D2 -2.93165 0.00000 -0.00111 -0.00121 -0.00232 -2.93397 D3 1.24455 -0.00003 -0.00112 -0.00124 -0.00236 1.24219 D4 1.22974 -0.00002 -0.00113 -0.00133 -0.00246 1.22728 D5 -0.80630 -0.00001 -0.00112 -0.00131 -0.00243 -0.80873 D6 -2.91328 -0.00004 -0.00113 -0.00134 -0.00247 -2.91575 D7 -3.03559 0.00000 -0.00113 -0.00125 -0.00237 -3.03796 D8 1.21155 0.00000 -0.00112 -0.00122 -0.00234 1.20921 D9 -0.89543 -0.00003 -0.00113 -0.00125 -0.00238 -0.89781 D10 0.24277 -0.00001 0.00019 0.00169 0.00188 0.24465 D11 -2.92742 0.00001 0.00053 0.00201 0.00254 -2.92488 D12 -1.89298 0.00000 0.00029 0.00166 0.00195 -1.89103 D13 1.22001 0.00002 0.00063 0.00198 0.00261 1.22262 D14 2.38004 -0.00002 0.00000 0.00184 0.00184 2.38188 D15 -0.79015 0.00000 0.00034 0.00216 0.00250 -0.78765 D16 -1.00584 0.00000 -0.00274 0.00056 -0.00219 -1.00802 D17 2.11684 0.00000 -0.00254 0.00013 -0.00241 2.11444 D18 1.12605 0.00000 -0.00286 0.00080 -0.00207 1.12398 D19 -2.03445 0.00001 -0.00266 0.00037 -0.00229 -2.03674 D20 -3.10725 -0.00002 -0.00254 0.00037 -0.00217 -3.10942 D21 0.01543 -0.00001 -0.00234 -0.00005 -0.00239 0.01304 D22 0.01376 -0.00001 0.00011 -0.00010 0.00001 0.01377 D23 -3.12949 0.00001 0.00019 0.00027 0.00046 -3.12903 D24 3.13575 -0.00001 0.00032 -0.00054 -0.00022 3.13553 D25 -0.00750 0.00002 0.00040 -0.00017 0.00022 -0.00727 D26 3.11495 -0.00001 0.00002 0.00018 0.00020 3.11514 D27 -0.02431 0.00001 0.00032 -0.00010 0.00022 -0.02409 D28 0.00307 -0.00003 -0.00034 -0.00015 -0.00049 0.00258 D29 -3.13618 -0.00001 -0.00004 -0.00043 -0.00047 -3.13665 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007718 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-3.091281D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491186 4.533412 -0.356125 2 6 0 -1.784705 4.666018 0.480298 3 1 0 -1.530428 4.717264 1.534205 4 1 0 -2.382256 3.772048 0.339609 5 6 0 -2.595960 5.874981 0.077747 6 1 0 -2.092439 6.821955 0.146150 7 6 0 0.589483 5.555970 -0.068160 8 1 0 -0.066008 3.544835 -0.195570 9 1 0 -0.754301 4.589779 -1.407985 10 6 0 -3.837373 5.824649 -0.357164 11 1 0 -4.372666 4.896724 -0.444965 12 1 0 -4.372359 6.710249 -0.643255 13 6 0 0.662143 6.369348 0.964647 14 1 0 1.489651 7.042595 1.083724 15 1 0 -0.085362 6.404584 1.733275 16 1 0 1.382360 5.575971 -0.796569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546085 0.000000 3 H 2.164988 1.085358 0.000000 4 H 2.154035 1.084455 1.745308 0.000000 5 C 2.533402 1.510554 2.144047 2.129922 0.000000 6 H 2.837908 2.203274 2.583075 3.069747 1.074696 7 C 1.515386 2.594145 2.786579 3.489969 3.204701 8 H 1.088044 2.160502 2.551713 2.388105 3.450354 9 H 1.085733 2.152477 3.045506 2.524482 2.692741 10 C 3.586678 2.501442 3.182071 2.610752 1.316354 11 H 3.899458 2.758057 3.468089 2.417061 2.094493 12 H 4.459212 3.483849 4.097547 3.682330 2.091198 13 C 2.538754 3.020429 2.803774 4.050309 3.412657 14 H 3.506120 4.090678 3.838095 5.122679 4.366638 15 H 2.834003 2.735019 2.230447 3.761418 3.053580 16 H 2.188857 3.533936 3.828083 4.326358 4.084222 6 7 8 9 10 6 H 0.000000 7 C 2.973441 0.000000 8 H 3.868166 2.119096 0.000000 9 H 3.031263 2.129415 1.742299 0.000000 10 C 2.071893 4.444409 4.409859 3.483455 0.000000 11 H 3.042264 5.019912 4.520742 3.756886 1.074845 12 H 2.415300 5.126693 5.363295 4.262810 1.073474 13 C 2.909040 1.316645 3.139138 3.286725 4.721179 14 H 3.709326 2.084992 4.036210 4.154544 5.651260 15 H 2.592590 2.102553 3.449490 3.688971 4.334034 16 H 3.809911 1.076863 2.566025 2.431403 5.244095 11 12 13 14 15 11 H 0.000000 12 H 1.824333 0.000000 13 C 5.431845 5.296016 0.000000 14 H 6.427163 6.120137 1.073410 0.000000 15 H 5.039777 4.911178 1.072751 1.819242 0.000000 16 H 5.805629 5.867443 2.061563 2.387048 3.039888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655877 -1.090562 -0.206741 2 6 0 -0.506983 -0.573483 0.671192 3 1 0 -0.110414 -0.179065 1.601337 4 1 0 -1.147450 -1.410354 0.927107 5 6 0 -1.324790 0.479998 -0.038133 6 1 0 -0.785484 1.348668 -0.369091 7 6 0 1.798985 -0.120507 -0.427405 8 1 0 1.065858 -1.991836 0.244324 9 1 0 0.254407 -1.383037 -1.172192 10 6 0 -2.614736 0.379779 -0.280587 11 1 0 -3.187503 -0.475333 0.029273 12 1 0 -3.153910 1.149858 -0.798869 13 6 0 2.038159 0.992908 0.233396 14 1 0 2.896063 1.597888 0.009323 15 1 0 1.403516 1.352290 1.020078 16 1 0 2.485848 -0.417880 -1.201628 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712523 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 219.2067307772 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 = 0.1855D-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 -0.000217413 -0.000042320 0.000054871 2 6 0.000171439 -0.000044300 -0.000133076 3 1 -0.000004162 0.000000374 0.000024535 4 1 -0.000009304 -0.000006049 0.000002269 5 6 -0.000010603 0.000067976 -0.000005676 6 1 -0.000015207 0.000000207 0.000005488 7 6 0.000103945 0.000051942 -0.000041014 8 1 0.000013393 -0.000005848 0.000012037 9 1 0.000004645 -0.000017435 0.000035372 10 6 -0.000052314 -0.000022596 -0.000005517 11 1 0.000029144 0.000002946 0.000009517 12 1 0.000014169 0.000010632 0.000003032 13 6 -0.000014925 0.000060120 0.000049963 14 1 0.000010351 -0.000025240 -0.000009704 15 1 -0.000006119 -0.000032783 -0.000017778 16 1 -0.000017040 0.000002373 0.000015683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217413 RMS 0.000053564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156046 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=-1.00182667D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62067 -0.36992 -0.89643 0.80026 -0.15459 Iteration 1 RMS(Cart)= 0.00120085 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 2.92168 -0.00016 -0.00050 -0.00009 -0.00059 2.92109 R2 2.86366 0.00009 0.00027 0.00008 0.00035 2.86401 R3 2.05610 0.00001 0.00007 -0.00002 0.00005 2.05615 R4 2.05174 -0.00004 -0.00008 -0.00002 -0.00010 2.05164 R5 2.05103 0.00002 0.00006 0.00002 0.00007 2.05110 R6 2.04932 0.00001 0.00003 0.00001 0.00004 2.04937 R7 2.85453 0.00006 0.00028 -0.00011 0.00017 2.85470 R8 2.03088 -0.00001 -0.00001 -0.00002 -0.00003 2.03085 R9 2.48755 0.00001 0.00003 -0.00002 0.00001 2.48755 R10 2.48810 0.00002 0.00000 0.00003 0.00003 2.48813 R11 2.03498 -0.00002 -0.00007 0.00000 -0.00007 2.03490 R12 2.03116 -0.00002 -0.00002 -0.00002 -0.00004 2.03112 R13 2.02857 0.00000 -0.00001 0.00001 0.00000 2.02857 R14 2.02845 -0.00001 -0.00002 -0.00001 -0.00003 2.02842 R15 2.02721 -0.00001 -0.00001 -0.00001 -0.00001 2.02719 A1 2.02190 0.00000 -0.00011 0.00011 0.00000 2.02190 A2 1.90184 0.00000 0.00001 -0.00001 0.00001 1.90185 A3 1.89327 -0.00001 0.00005 0.00003 0.00008 1.89335 A4 1.88219 -0.00001 -0.00005 -0.00011 -0.00016 1.88202 A5 1.89852 0.00001 0.00013 -0.00006 0.00007 1.89858 A6 1.85962 0.00000 -0.00002 0.00003 0.00001 1.85963 A7 1.91066 -0.00001 0.00008 0.00005 0.00013 1.91080 A8 1.89665 -0.00001 -0.00014 0.00020 0.00006 1.89670 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 1.92496 -0.00002 -0.00001 -0.00019 -0.00021 1.92475 A12 1.90632 -0.00002 -0.00002 -0.00011 -0.00013 1.90619 A13 2.02266 0.00003 0.00018 -0.00006 0.00012 2.02278 A14 2.16993 -0.00003 -0.00014 -0.00005 -0.00019 2.16974 A15 2.09044 0.00001 -0.00005 0.00012 0.00008 2.09052 A16 2.22091 -0.00005 -0.00026 -0.00012 -0.00038 2.22053 A17 1.99222 0.00003 0.00011 0.00007 0.00019 1.99241 A18 2.06973 0.00002 0.00015 0.00003 0.00018 2.06991 A19 2.12900 -0.00002 -0.00015 0.00002 -0.00013 2.12887 A20 2.12528 -0.00001 -0.00002 -0.00004 -0.00006 2.12522 A21 2.02890 0.00003 0.00017 0.00002 0.00019 2.02909 A22 2.11417 0.00000 -0.00002 0.00001 -0.00001 2.11416 A23 2.14585 -0.00003 -0.00021 -0.00004 -0.00025 2.14560 A24 2.02317 0.00004 0.00023 0.00003 0.00026 2.02342 D1 -0.89796 0.00000 -0.00129 -0.00031 -0.00160 -0.89956 D2 -2.93397 0.00001 -0.00107 -0.00045 -0.00152 -2.93549 D3 1.24219 0.00000 -0.00109 -0.00048 -0.00157 1.24062 D4 1.22728 -0.00001 -0.00142 -0.00038 -0.00181 1.22548 D5 -0.80873 0.00000 -0.00120 -0.00053 -0.00173 -0.81046 D6 -2.91575 -0.00001 -0.00122 -0.00056 -0.00178 -2.91753 D7 -3.03796 -0.00001 -0.00142 -0.00033 -0.00175 -3.03971 D8 1.20921 0.00000 -0.00120 -0.00047 -0.00167 1.20754 D9 -0.89781 -0.00001 -0.00122 -0.00050 -0.00172 -0.89953 D10 0.24465 0.00001 0.00181 0.00098 0.00279 0.24744 D11 -2.92488 0.00000 0.00174 0.00051 0.00225 -2.92262 D12 -1.89103 0.00001 0.00191 0.00100 0.00291 -1.88813 D13 1.22262 0.00000 0.00184 0.00053 0.00237 1.22499 D14 2.38188 0.00001 0.00190 0.00105 0.00295 2.38483 D15 -0.78765 0.00000 0.00183 0.00058 0.00241 -0.78524 D16 -1.00802 0.00000 -0.00067 -0.00029 -0.00097 -1.00899 D17 2.11444 0.00000 -0.00066 0.00039 -0.00027 2.11417 D18 1.12398 0.00001 -0.00042 -0.00033 -0.00074 1.12324 D19 -2.03674 0.00001 -0.00040 0.00035 -0.00004 -2.03679 D20 -3.10942 -0.00001 -0.00063 -0.00050 -0.00113 -3.11055 D21 0.01304 -0.00001 -0.00061 0.00018 -0.00043 0.01261 D22 0.01377 0.00000 -0.00002 -0.00032 -0.00034 0.01343 D23 -3.12903 0.00000 0.00004 -0.00047 -0.00043 -3.12946 D24 3.13553 0.00000 0.00001 0.00038 0.00038 3.13592 D25 -0.00727 0.00000 0.00006 0.00024 0.00030 -0.00698 D26 3.11514 -0.00002 -0.00013 -0.00075 -0.00088 3.11426 D27 -0.02409 0.00001 -0.00033 0.00031 -0.00002 -0.02411 D28 0.00258 -0.00001 -0.00005 -0.00027 -0.00032 0.00226 D29 -3.13665 0.00001 -0.00025 0.00079 0.00054 -3.13611 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003813 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.251705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491253 4.533056 -0.355706 2 6 0 -1.784700 4.666051 0.480192 3 1 0 -1.530833 4.717177 1.534244 4 1 0 -2.382542 3.772264 0.339393 5 6 0 -2.595786 5.875266 0.077717 6 1 0 -2.092549 6.822299 0.147171 7 6 0 0.588980 5.556667 -0.068873 8 1 0 -0.065458 3.544962 -0.193647 9 1 0 -0.754165 4.587761 -1.407650 10 6 0 -3.837058 5.824909 -0.357601 11 1 0 -4.372002 4.896869 -0.446040 12 1 0 -4.372126 6.710595 -0.643265 13 6 0 0.662166 6.369226 0.964562 14 1 0 1.489413 7.042810 1.083419 15 1 0 -0.084385 6.402677 1.734187 16 1 0 1.380895 5.577790 -0.798240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545774 0.000000 3 H 2.164841 1.085397 0.000000 4 H 2.153820 1.084479 1.745261 0.000000 5 C 2.533464 1.510644 2.144006 2.129921 0.000000 6 H 2.838603 2.203424 2.582834 3.069813 1.074682 7 C 1.515571 2.594036 2.787173 3.490088 3.204017 8 H 1.088069 2.160253 2.550886 2.388446 3.450582 9 H 1.085681 2.152226 3.045439 2.523649 2.693613 10 C 3.586545 2.501404 3.181953 2.610511 1.316357 11 H 3.898811 2.757773 3.467860 2.416525 2.094404 12 H 4.459321 3.483833 4.097342 3.682099 2.091167 13 C 2.538702 3.020360 2.804113 4.050345 3.412439 14 H 3.506135 4.090559 3.838449 5.122702 4.366170 15 H 2.833493 2.734857 2.230045 3.761123 3.054372 16 H 2.189119 3.533645 3.828746 4.326383 4.082864 6 7 8 9 10 6 H 0.000000 7 C 2.973061 0.000000 8 H 3.868616 2.119155 0.000000 9 H 3.033463 2.129587 1.742284 0.000000 10 C 2.071930 4.443550 4.410217 3.483872 0.000000 11 H 3.042217 5.018857 4.520805 3.756192 1.074823 12 H 2.415314 5.125822 5.363841 4.263842 1.073472 13 C 2.908927 1.316661 3.138050 3.287401 4.720956 14 H 3.708859 2.084988 4.035277 4.155277 5.650762 15 H 2.593728 2.102423 3.447237 3.689670 4.334968 16 H 3.808860 1.076825 2.567072 2.431053 5.242353 11 12 13 14 15 11 H 0.000000 12 H 1.824418 0.000000 13 C 5.431435 5.295824 0.000000 14 H 6.426545 6.119595 1.073396 0.000000 15 H 5.040288 4.912415 1.072745 1.819371 0.000000 16 H 5.803750 5.865536 2.061653 2.387195 3.039847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655837 -1.090726 -0.206535 2 6 0 -0.506950 -0.573774 0.671021 3 1 0 -0.110711 -0.179741 1.601516 4 1 0 -1.147719 -1.410570 0.926526 5 6 0 -1.324586 0.480238 -0.037904 6 1 0 -0.785416 1.349462 -0.367581 7 6 0 1.798403 -0.119989 -0.428273 8 1 0 1.066654 -1.991252 0.245324 9 1 0 0.254441 -1.384430 -1.171585 10 6 0 -2.614465 0.379963 -0.280709 11 1 0 -3.186978 -0.475609 0.028271 12 1 0 -3.153671 1.150482 -0.798300 13 6 0 2.038218 0.992585 0.233743 14 1 0 2.895846 1.597888 0.009554 15 1 0 1.404646 1.350291 1.022041 16 1 0 2.484172 -0.416298 -1.203821 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694732 1.9587470 1.7382011 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 219.2108251102 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 = 0.7655D-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 -0.000038085 -0.000012602 -0.000001624 2 6 0.000032701 -0.000007969 -0.000031639 3 1 -0.000001530 0.000001189 0.000002169 4 1 0.000004496 -0.000001079 -0.000001624 5 6 -0.000012345 0.000021347 0.000039036 6 1 -0.000000748 -0.000003694 -0.000017645 7 6 0.000022102 -0.000000293 0.000002938 8 1 0.000004698 0.000001035 0.000000763 9 1 -0.000001352 -0.000004081 0.000008766 10 6 -0.000019086 -0.000001935 -0.000002290 11 1 0.000006553 0.000000369 -0.000003649 12 1 0.000002620 0.000001336 -0.000004274 13 6 0.000018093 -0.000014802 0.000032315 14 1 -0.000005612 0.000007467 -0.000009310 15 1 -0.000004241 0.000006990 -0.000013280 16 1 -0.000008263 0.000006720 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039036 RMS 0.000014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026899 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 0.03070 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=-1.23250517D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.70238 0.61786 -0.32147 -0.29756 0.29879 Iteration 1 RMS(Cart)= 0.00028810 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 2.92109 -0.00002 -0.00012 -0.00002 -0.00013 2.92095 R2 2.86401 0.00002 0.00006 0.00003 0.00009 2.86411 R3 2.05615 0.00000 0.00002 -0.00001 0.00001 2.05616 R4 2.05164 -0.00001 -0.00002 -0.00001 -0.00003 2.05161 R5 2.05110 0.00000 0.00001 0.00000 0.00001 2.05112 R6 2.04937 0.00000 0.00001 0.00000 0.00000 2.04937 R7 2.85470 0.00002 0.00010 -0.00002 0.00008 2.85478 R8 2.03085 0.00000 0.00000 -0.00001 -0.00001 2.03085 R9 2.48755 0.00001 0.00001 0.00001 0.00002 2.48757 R10 2.48813 0.00001 -0.00001 0.00002 0.00001 2.48814 R11 2.03490 -0.00001 -0.00002 0.00000 -0.00002 2.03489 R12 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R13 2.02857 0.00000 -0.00001 0.00001 0.00000 2.02857 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R15 2.02719 -0.00001 -0.00001 -0.00001 -0.00001 2.02718 A1 2.02190 0.00001 -0.00003 0.00003 0.00001 2.02190 A2 1.90185 0.00000 -0.00001 0.00002 0.00001 1.90187 A3 1.89335 -0.00001 0.00002 0.00000 0.00002 1.89337 A4 1.88202 -0.00001 -0.00003 -0.00002 -0.00006 1.88197 A5 1.89858 0.00000 0.00007 -0.00004 0.00003 1.89861 A6 1.85963 0.00000 -0.00003 0.00002 -0.00001 1.85962 A7 1.91080 -0.00001 0.00000 0.00001 0.00001 1.91081 A8 1.89670 -0.00001 -0.00008 0.00005 -0.00002 1.89668 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 1.92475 -0.00001 0.00003 -0.00008 -0.00005 1.92470 A12 1.90619 -0.00001 -0.00001 -0.00002 -0.00002 1.90616 A13 2.02278 0.00001 0.00008 -0.00005 0.00003 2.02281 A14 2.16974 0.00000 -0.00003 0.00000 -0.00003 2.16971 A15 2.09052 0.00000 -0.00005 0.00005 -0.00001 2.09051 A16 2.22053 0.00001 0.00002 -0.00004 -0.00002 2.22051 A17 1.99241 0.00000 -0.00002 0.00003 0.00001 1.99242 A18 2.06991 0.00000 0.00001 0.00000 0.00001 2.06992 A19 2.12887 0.00000 -0.00005 0.00002 -0.00003 2.12884 A20 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A21 2.02909 0.00000 0.00005 -0.00001 0.00004 2.02913 A22 2.11416 0.00000 -0.00003 0.00001 -0.00002 2.11414 A23 2.14560 0.00000 -0.00003 -0.00001 -0.00004 2.14556 A24 2.02342 0.00000 0.00005 0.00000 0.00006 2.02348 D1 -0.89956 0.00000 0.00016 -0.00010 0.00006 -0.89950 D2 -2.93549 0.00001 0.00025 -0.00014 0.00011 -2.93538 D3 1.24062 0.00001 0.00026 -0.00017 0.00008 1.24071 D4 1.22548 0.00000 0.00009 -0.00009 0.00000 1.22548 D5 -0.81046 0.00000 0.00018 -0.00013 0.00005 -0.81041 D6 -2.91753 0.00000 0.00019 -0.00016 0.00002 -2.91750 D7 -3.03971 0.00000 0.00007 -0.00006 0.00001 -3.03970 D8 1.20754 0.00000 0.00016 -0.00010 0.00006 1.20760 D9 -0.89953 0.00000 0.00017 -0.00014 0.00003 -0.89950 D10 0.24744 0.00000 -0.00008 0.00036 0.00028 0.24772 D11 -2.92262 0.00000 0.00017 0.00020 0.00037 -2.92226 D12 -1.88813 0.00000 -0.00003 0.00033 0.00030 -1.88783 D13 1.22499 0.00000 0.00022 0.00017 0.00039 1.22538 D14 2.38483 0.00000 -0.00001 0.00034 0.00033 2.38516 D15 -0.78524 0.00000 0.00023 0.00019 0.00042 -0.78482 D16 -1.00899 0.00000 0.00038 0.00029 0.00067 -1.00832 D17 2.11417 -0.00001 0.00012 0.00018 0.00031 2.11447 D18 1.12324 0.00001 0.00046 0.00027 0.00073 1.12397 D19 -2.03679 0.00000 0.00020 0.00016 0.00037 -2.03642 D20 -3.11055 0.00001 0.00042 0.00021 0.00064 -3.10991 D21 0.01261 0.00000 0.00017 0.00011 0.00028 0.01289 D22 0.01343 0.00000 0.00006 0.00003 0.00009 0.01352 D23 -3.12946 0.00001 0.00024 -0.00003 0.00021 -3.12925 D24 3.13592 -0.00001 -0.00020 -0.00008 -0.00029 3.13563 D25 -0.00698 0.00000 -0.00003 -0.00014 -0.00017 -0.00715 D26 3.11426 0.00001 0.00019 0.00009 0.00029 3.11455 D27 -0.02411 -0.00001 -0.00002 -0.00024 -0.00027 -0.02438 D28 0.00226 0.00001 -0.00006 0.00025 0.00019 0.00245 D29 -3.13611 -0.00001 -0.00028 -0.00008 -0.00036 -3.13648 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.507751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5458 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5156 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0857 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0854 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0845 -DE/DX = 0.0 ! ! R7 R(2,5) 1.5106 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0747 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3164 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3167 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0768 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0748 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0735 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,7) 115.8461 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.9681 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.481 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.832 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7808 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.5492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4805 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.673 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.9666 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.088 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2799 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.2164 -DE/DX = 0.0 ! ! A13 A(2,5,6) 115.8966 -DE/DX = 0.0 ! ! A14 A(2,5,10) 124.3172 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.7779 -DE/DX = 0.0 ! ! A16 A(1,7,13) 127.2271 -DE/DX = 0.0 ! ! A17 A(1,7,16) 114.1566 -DE/DX = 0.0 ! ! A18 A(13,7,16) 118.5971 -DE/DX = 0.0 ! ! A19 A(5,10,11) 121.9755 -DE/DX = 0.0 ! ! A20 A(5,10,12) 121.7663 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.2582 -DE/DX = 0.0 ! ! A22 A(7,13,14) 121.1324 -DE/DX = 0.0 ! ! A23 A(7,13,15) 122.9338 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.9336 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -51.5409 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -168.1914 -DE/DX = 0.0 ! ! D3 D(7,1,2,5) 71.0824 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 70.2147 -DE/DX = 0.0 ! ! D5 D(8,1,2,4) -46.4359 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -167.1621 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -174.1624 -DE/DX = 0.0 ! ! D8 D(9,1,2,4) 69.187 -DE/DX = 0.0 ! ! D9 D(9,1,2,5) -51.5391 -DE/DX = 0.0 ! ! D10 D(2,1,7,13) 14.1774 -DE/DX = 0.0 ! ! D11 D(2,1,7,16) -167.454 -DE/DX = 0.0 ! ! D12 D(8,1,7,13) -108.1816 -DE/DX = 0.0 ! ! D13 D(8,1,7,16) 70.187 -DE/DX = 0.0 ! ! D14 D(9,1,7,13) 136.6406 -DE/DX = 0.0 ! ! D15 D(9,1,7,16) -44.9908 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -57.8107 -DE/DX = 0.0 ! ! D17 D(1,2,5,10) 121.1329 -DE/DX = 0.0 ! ! D18 D(3,2,5,6) 64.3569 -DE/DX = 0.0 ! ! D19 D(3,2,5,10) -116.6995 -DE/DX = 0.0 ! ! D20 D(4,2,5,6) -178.2211 -DE/DX = 0.0 ! ! D21 D(4,2,5,10) 0.7225 -DE/DX = 0.0 ! ! D22 D(2,5,10,11) 0.7697 -DE/DX = 0.0 ! ! D23 D(2,5,10,12) -179.3048 -DE/DX = 0.0 ! ! D24 D(6,5,10,11) 179.6749 -DE/DX = 0.0 ! ! D25 D(6,5,10,12) -0.3997 -DE/DX = 0.0 ! ! D26 D(1,7,13,14) 178.4341 -DE/DX = 0.0 ! ! D27 D(1,7,13,15) -1.3814 -DE/DX = 0.0 ! ! D28 D(16,7,13,14) 0.1295 -DE/DX = 0.0 ! ! D29 D(16,7,13,15) -179.6861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491253 4.533056 -0.355706 2 6 0 -1.784700 4.666051 0.480192 3 1 0 -1.530833 4.717177 1.534244 4 1 0 -2.382542 3.772264 0.339393 5 6 0 -2.595786 5.875266 0.077717 6 1 0 -2.092549 6.822299 0.147171 7 6 0 0.588980 5.556667 -0.068873 8 1 0 -0.065458 3.544962 -0.193647 9 1 0 -0.754165 4.587761 -1.407650 10 6 0 -3.837058 5.824909 -0.357601 11 1 0 -4.372002 4.896869 -0.446040 12 1 0 -4.372126 6.710595 -0.643265 13 6 0 0.662166 6.369226 0.964562 14 1 0 1.489413 7.042810 1.083419 15 1 0 -0.084385 6.402677 1.734187 16 1 0 1.380895 5.577790 -0.798240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545774 0.000000 3 H 2.164841 1.085397 0.000000 4 H 2.153820 1.084479 1.745261 0.000000 5 C 2.533464 1.510644 2.144006 2.129921 0.000000 6 H 2.838603 2.203424 2.582834 3.069813 1.074682 7 C 1.515571 2.594036 2.787173 3.490088 3.204017 8 H 1.088069 2.160253 2.550886 2.388446 3.450582 9 H 1.085681 2.152226 3.045439 2.523649 2.693613 10 C 3.586545 2.501404 3.181953 2.610511 1.316357 11 H 3.898811 2.757773 3.467860 2.416525 2.094404 12 H 4.459321 3.483833 4.097342 3.682099 2.091167 13 C 2.538702 3.020360 2.804113 4.050345 3.412439 14 H 3.506135 4.090559 3.838449 5.122702 4.366170 15 H 2.833493 2.734857 2.230045 3.761123 3.054372 16 H 2.189119 3.533645 3.828746 4.326383 4.082864 6 7 8 9 10 6 H 0.000000 7 C 2.973061 0.000000 8 H 3.868616 2.119155 0.000000 9 H 3.033463 2.129587 1.742284 0.000000 10 C 2.071930 4.443550 4.410217 3.483872 0.000000 11 H 3.042217 5.018857 4.520805 3.756192 1.074823 12 H 2.415314 5.125822 5.363841 4.263842 1.073472 13 C 2.908927 1.316661 3.138050 3.287401 4.720956 14 H 3.708859 2.084988 4.035277 4.155277 5.650762 15 H 2.593728 2.102423 3.447237 3.689670 4.334968 16 H 3.808860 1.076825 2.567072 2.431053 5.242353 11 12 13 14 15 11 H 0.000000 12 H 1.824418 0.000000 13 C 5.431435 5.295824 0.000000 14 H 6.426545 6.119595 1.073396 0.000000 15 H 5.040288 4.912415 1.072745 1.819371 0.000000 16 H 5.803750 5.865536 2.061653 2.387195 3.039847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655837 -1.090726 -0.206535 2 6 0 -0.506950 -0.573774 0.671021 3 1 0 -0.110711 -0.179741 1.601516 4 1 0 -1.147719 -1.410570 0.926526 5 6 0 -1.324586 0.480238 -0.037904 6 1 0 -0.785416 1.349462 -0.367581 7 6 0 1.798403 -0.119989 -0.428273 8 1 0 1.066654 -1.991252 0.245324 9 1 0 0.254441 -1.384430 -1.171585 10 6 0 -2.614465 0.379963 -0.280709 11 1 0 -3.186978 -0.475609 0.028271 12 1 0 -3.153671 1.150482 -0.798300 13 6 0 2.038218 0.992585 0.233743 14 1 0 2.895846 1.597888 0.009554 15 1 0 1.404646 1.350291 1.022041 16 1 0 2.484172 -0.416298 -1.203821 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694732 1.9587470 1.7382011 ********************************************************************** 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 5.452472 0.254601 -0.046594 -0.039836 -0.092523 -0.001411 2 C 0.254601 5.435335 0.384672 0.396050 0.270642 -0.037765 3 H -0.046594 0.384672 0.507650 -0.023890 -0.047941 -0.000478 4 H -0.039836 0.396050 -0.023890 0.491203 -0.051091 0.002105 5 C -0.092523 0.270642 -0.047941 -0.051091 5.292506 0.396224 6 H -0.001411 -0.037765 -0.000478 0.002105 0.396224 0.440915 7 C 0.264563 -0.071678 -0.002212 0.003141 0.001993 0.002483 8 H 0.384879 -0.039091 -0.000845 -0.002524 0.003914 0.000018 9 H 0.381803 -0.042940 0.003360 -0.000656 -0.001036 0.000056 10 C 0.000543 -0.080309 0.000437 0.001764 0.543253 -0.039349 11 H 0.000034 -0.001778 0.000082 0.002423 -0.054722 0.002183 12 H -0.000076 0.002684 -0.000063 0.000067 -0.051676 -0.001927 13 C -0.069931 -0.004267 0.000830 -0.000040 -0.000787 0.001912 14 H 0.002439 0.000041 -0.000023 0.000000 -0.000007 0.000035 15 H -0.002592 -0.000063 0.001448 0.000021 -0.000089 0.000120 16 H -0.040846 0.002176 0.000005 -0.000028 -0.000077 -0.000002 7 8 9 10 11 12 1 C 0.264563 0.384879 0.381803 0.000543 0.000034 -0.000076 2 C -0.071678 -0.039091 -0.042940 -0.080309 -0.001778 0.002684 3 H -0.002212 -0.000845 0.003360 0.000437 0.000082 -0.000063 4 H 0.003141 -0.002524 -0.000656 0.001764 0.002423 0.000067 5 C 0.001993 0.003914 -0.001036 0.543253 -0.054722 -0.051676 6 H 0.002483 0.000018 0.000056 -0.039349 0.002183 -0.001927 7 C 5.257825 -0.049782 -0.047599 0.000150 -0.000001 0.000001 8 H -0.049782 0.502886 -0.026780 -0.000017 -0.000002 0.000001 9 H -0.047599 -0.026780 0.505612 0.000799 0.000054 -0.000012 10 C 0.000150 -0.000017 0.000799 5.197627 0.399622 0.396616 11 H -0.000001 -0.000002 0.000054 0.399622 0.472494 -0.021930 12 H 0.000001 0.000001 -0.000012 0.396616 -0.021930 0.467617 13 C 0.543322 -0.000075 0.001860 0.000082 0.000000 0.000000 14 H -0.051107 -0.000059 -0.000046 0.000000 0.000000 0.000000 15 H -0.051210 0.000066 0.000039 0.000026 0.000000 0.000000 16 H 0.403747 0.000125 -0.001425 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.069931 0.002439 -0.002592 -0.040846 2 C -0.004267 0.000041 -0.000063 0.002176 3 H 0.000830 -0.000023 0.001448 0.000005 4 H -0.000040 0.000000 0.000021 -0.000028 5 C -0.000787 -0.000007 -0.000089 -0.000077 6 H 0.001912 0.000035 0.000120 -0.000002 7 C 0.543322 -0.051107 -0.051210 0.403747 8 H -0.000075 -0.000059 0.000066 0.000125 9 H 0.001860 -0.000046 0.000039 -0.001425 10 C 0.000082 0.000000 0.000026 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.213203 0.397769 0.398279 -0.045092 14 H 0.397769 0.463661 -0.022117 -0.002687 15 H 0.398279 -0.022117 0.465384 0.002263 16 H -0.045092 -0.002687 0.002263 0.460179 Mulliken atomic charges: 1 1 C -0.447525 2 C -0.468310 3 H 0.223563 4 H 0.221291 5 C -0.208581 6 H 0.234882 7 C -0.203638 8 H 0.227286 9 H 0.226911 10 C -0.421244 11 H 0.201542 12 H 0.208698 13 C -0.437065 14 H 0.212102 15 H 0.208427 16 H 0.221662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006672 2 C -0.023456 5 C 0.026301 7 C 0.018024 10 C -0.011004 13 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= -716.9684 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= 2.192108251102D+02 E-N=-9.766094791166D+02 KE= 2.312731720237D+02 1|1|UNPC-CHWS-108|FOpt|RHF|3-21G|C6H10|RR1210|22-Oct-2012|0||# opt hf/ 3-21g geom=connectivity||Gauche, planar, 1 in 1 out||0,1|C,-0.49125300 25,4.5330558422,-0.3557059255|C,-1.7846997427,4.6660512189,0.480191856 5|H,-1.5308328553,4.7171772816,1.5342437303|H,-2.3825416595,3.77226434 57,0.3393932226|C,-2.5957855894,5.8752660259,0.0777170879|H,-2.0925487 988,6.8222985476,0.147171327|C,0.5889798201,5.5566674419,-0.068873158| H,-0.0654576202,3.544961866,-0.1936465529|H,-0.754165338,4.5877614587, -1.4076501041|C,-3.8370584691,5.8249089331,-0.3576009845|H,-4.37200151 59,4.8968685512,-0.4460403246|H,-4.3721264289,6.7105952429,-0.64326547 22|C,0.6621664922,6.3692263605,0.9645624529|H,1.4894126805,7.042809974 4,1.0834186537|H,-0.0843852271,6.402677431,1.7341873035|H,1.3808945644 ,5.5777904685,-0.7982401727||Version=EM64W-G09RevC.01|State=1-A|HF=-23 1.6896157|RMSD=7.655e-009|RMSF=1.402e-005|Dipole=0.1025618,-0.1302368, -0.0549192|Quadrupole=0.0627762,0.684671,-0.7474472,0.6872064,-0.16979 83,0.6770355|PG=C01 [X(C6H10)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 14:48:31 2012.