Entering Link 1 = C:\G09W\l1.exe PID= 4472. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\xt810\Desktop\12345\hex_gauche.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; --------------- hex_gauche3_opt --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.30474 -1.32624 0.28669 C -2.13656 -1.72873 -0.27002 H -3.663 -0.33211 0.11856 H -3.86883 -2.00258 0.89437 C -1.62095 -3.15953 -0.02804 H -1.57248 -1.05239 -0.87769 C -0.08152 -3.16436 -0.0699 H -1.95276 -3.50093 0.93021 H -2.00048 -3.80889 -0.78907 H 0.27673 -4.15848 0.09823 H 0.25029 -2.82295 -1.02815 C 0.46472 -2.22976 1.02543 C 1.66413 -2.48852 1.60076 H -0.10275 -1.37608 1.33221 H 2.04367 -1.83916 2.3618 H 2.2316 -3.3422 1.29398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.54 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.54 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,5,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(5,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,2,5,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,5,9) 90.0 estimate D2E/DX2 ! ! D8 D(6,2,5,7) 30.0 estimate D2E/DX2 ! ! D9 D(6,2,5,8) 150.0 estimate D2E/DX2 ! ! D10 D(6,2,5,9) -90.0 estimate D2E/DX2 ! ! D11 D(2,5,7,10) 180.0 estimate D2E/DX2 ! ! D12 D(2,5,7,11) -60.0 estimate D2E/DX2 ! ! D13 D(2,5,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,5,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -60.0 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 60.0 estimate D2E/DX2 ! ! D19 D(9,5,7,12) 180.0 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 -3.304742 -1.326238 0.286693 2 6 0 -2.136561 -1.728728 -0.270015 3 1 0 -3.662995 -0.332112 0.118564 4 1 0 -3.868827 -2.002578 0.894370 5 6 0 -1.620945 -3.159528 -0.028037 6 1 0 -1.572476 -1.052388 -0.877692 7 6 0 -0.081522 -3.164358 -0.069898 8 1 0 -1.952760 -3.500931 0.930212 9 1 0 -2.000477 -3.808895 -0.789075 10 1 0 0.276731 -4.158485 0.098230 11 1 0 0.250293 -2.822954 -1.028148 12 6 0 0.464721 -2.229755 1.025427 13 6 0 1.664135 -2.488524 1.600763 14 1 0 -0.102746 -1.376076 1.332207 15 1 0 2.043668 -1.839156 2.361799 16 1 0 2.231602 -3.342203 1.293983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 C 2.509019 1.540000 3.490808 2.691159 0.000000 6 H 2.105120 1.070000 2.425200 3.052261 2.272510 7 C 3.727598 2.514809 4.569911 4.077159 1.540000 8 H 2.640315 2.148263 3.691219 2.432624 1.070000 9 H 3.003658 2.148263 3.959266 3.096368 1.070000 10 H 4.569911 3.444314 5.492084 4.739981 2.148263 11 H 4.075197 2.732978 4.778395 4.619116 2.148263 12 C 3.946000 2.948875 4.632655 4.341477 2.514809 13 C 5.269480 4.303765 5.935094 5.599000 3.727598 14 H 3.368733 2.613022 3.903609 3.842860 2.708485 15 H 5.759743 4.940947 6.314213 6.094067 4.569911 16 H 5.977445 4.912254 6.722241 6.258555 4.077159 6 7 8 9 10 6 H 0.000000 7 C 2.708485 0.000000 8 H 3.067328 2.148263 0.000000 9 H 2.790944 2.148263 1.747303 0.000000 10 H 3.744306 1.070000 2.468846 2.468846 0.000000 11 H 2.545589 1.070000 3.024610 2.468846 1.747303 12 C 3.026256 1.540000 2.732978 3.444314 2.148263 13 C 4.322138 2.509019 3.815302 4.569911 2.640315 14 H 2.673674 2.272510 2.845902 3.744306 3.067328 15 H 4.918313 3.490808 4.558768 5.492084 3.691219 16 H 4.942715 2.691159 4.203142 4.739981 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959266 2.105120 1.070000 2.425200 0.000000 16 H 3.096368 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577954 -0.717780 -0.185248 2 6 0 -1.542877 -0.103171 0.437197 3 1 0 -3.168577 -1.437209 0.342470 4 1 0 -2.804579 -0.483615 -1.204418 5 6 0 -0.692824 0.932272 -0.322322 6 1 0 -1.316252 -0.337336 1.456367 7 6 0 0.745134 0.919489 0.228780 8 1 0 -0.677895 0.686651 -1.363642 9 1 0 -1.116232 1.906204 -0.191628 10 1 0 1.335756 1.638920 -0.298937 11 1 0 0.730205 1.165110 1.270100 12 6 0 1.354526 -0.482245 0.040679 13 6 0 2.690451 -0.621743 -0.139352 14 1 0 0.723152 -1.346037 0.052128 15 1 0 3.113860 -1.595675 -0.270044 16 1 0 3.321824 0.242049 -0.150802 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949563 1.7598771 1.5583796 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 215.8553162704 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) = -231.680690666 A.U. after 12 cycles Convg = 0.2877D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214323 0.537397 0.393950 0.400032 -0.084069 -0.038507 2 C 0.537397 5.307826 -0.051294 -0.054026 0.272556 0.397992 3 H 0.393950 -0.051294 0.464194 -0.018763 0.002611 -0.001271 4 H 0.400032 -0.054026 -0.018763 0.461016 -0.001363 0.001957 5 C -0.084069 0.272556 0.002611 -0.001363 5.446335 -0.032774 6 H -0.038507 0.397992 -0.001271 0.001957 -0.032774 0.443255 7 C 0.002681 -0.088569 -0.000076 0.000019 0.248611 -0.002099 8 H -0.000018 -0.046859 0.000058 0.001619 0.389456 0.001736 9 H -0.001143 -0.046075 -0.000058 0.000254 0.387249 0.001007 10 H -0.000063 0.003823 0.000001 0.000001 -0.039105 0.000029 11 H 0.000031 -0.002003 0.000001 0.000002 -0.046765 0.001851 12 C -0.000387 -0.005981 -0.000002 -0.000002 -0.089802 0.000127 13 C 0.000012 0.000104 0.000000 0.000000 0.002707 -0.000025 14 H 0.000844 0.004838 0.000027 0.000012 -0.004335 0.000157 15 H 0.000000 0.000000 0.000000 0.000000 -0.000074 0.000000 16 H 0.000000 -0.000002 0.000000 0.000000 0.000004 0.000000 7 8 9 10 11 12 1 C 0.002681 -0.000018 -0.001143 -0.000063 0.000031 -0.000387 2 C -0.088569 -0.046859 -0.046075 0.003823 -0.002003 -0.005981 3 H -0.000076 0.000058 -0.000058 0.000001 0.000001 -0.000002 4 H 0.000019 0.001619 0.000254 0.000001 0.000002 -0.000002 5 C 0.248611 0.389456 0.387249 -0.039105 -0.046765 -0.089802 6 H -0.002099 0.001736 0.001007 0.000029 0.001851 0.000127 7 C 5.448924 -0.042144 -0.042987 0.395193 0.384550 0.270990 8 H -0.042144 0.484241 -0.021378 -0.001289 0.003274 -0.000067 9 H -0.042987 -0.021378 0.490427 -0.001541 -0.001435 0.004117 10 H 0.395193 -0.001289 -0.001541 0.480606 -0.021844 -0.045176 11 H 0.384550 0.003274 -0.001435 -0.021844 0.502964 -0.048435 12 C 0.270990 -0.000067 0.004117 -0.045176 -0.048435 5.311986 13 C -0.084349 0.000188 -0.000049 -0.000328 -0.001252 0.538754 14 H -0.031507 0.000496 0.000094 0.001549 0.001099 0.394423 15 H 0.002630 -0.000003 0.000000 0.000062 -0.000062 -0.051284 16 H -0.001385 0.000009 0.000000 0.001607 0.000284 -0.054627 13 14 15 16 1 C 0.000012 0.000844 0.000000 0.000000 2 C 0.000104 0.004838 0.000000 -0.000002 3 H 0.000000 0.000027 0.000000 0.000000 4 H 0.000000 0.000012 0.000000 0.000000 5 C 0.002707 -0.004335 -0.000074 0.000004 6 H -0.000025 0.000157 0.000000 0.000000 7 C -0.084349 -0.031507 0.002630 -0.001385 8 H 0.000188 0.000496 -0.000003 0.000009 9 H -0.000049 0.000094 0.000000 0.000000 10 H -0.000328 0.001549 0.000062 0.001607 11 H -0.001252 0.001099 -0.000062 0.000284 12 C 0.538754 0.394423 -0.051284 -0.054627 13 C 5.212627 -0.036862 0.394393 0.400392 14 H -0.036862 0.428356 -0.001150 0.001878 15 H 0.394393 -0.001150 0.465251 -0.019057 16 H 0.400392 0.001878 -0.019057 0.465645 Mulliken atomic charges: 1 1 C -0.425081 2 C -0.229727 3 H 0.210623 4 H 0.209243 5 C -0.451244 6 H 0.226565 7 C -0.460480 8 H 0.230682 9 H 0.231518 10 H 0.226477 11 H 0.227743 12 C -0.224634 13 C -0.426312 14 H 0.240081 15 H 0.209293 16 H 0.205252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 2 C -0.003161 5 C 0.010957 7 C -0.006260 12 C 0.015448 13 C -0.011767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2056 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2914 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5537 YYYX= -4.5771 YYYZ= -1.5140 ZZZX= 3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1740 YYXZ= -4.5380 ZZXY= 4.7563 N-N= 2.158553162704D+02 E-N=-9.698064468775D+02 KE= 2.311302372127D+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 0.047561978 -0.008138072 -0.024887605 2 6 -0.052151919 -0.005723830 0.030248114 3 1 -0.005376234 0.000737929 0.002135295 4 1 -0.003997218 0.002261398 0.002485779 5 6 0.011220061 0.025543431 -0.012434207 6 1 0.003641941 -0.001394933 -0.003458341 7 6 -0.010698739 0.017256795 0.022450866 8 1 -0.004633842 -0.003587315 0.007058143 9 1 -0.005063970 -0.007385907 -0.007216483 10 1 0.006449704 -0.007657329 -0.000094557 11 1 0.003287445 0.002212291 -0.010618691 12 6 0.052277288 -0.028278534 0.010332886 13 6 -0.048652808 0.015954588 -0.018246247 14 1 -0.003645536 0.000626319 -0.002446727 15 1 0.005193504 -0.001541217 0.001708755 16 1 0.004588347 -0.000885614 0.002983019 ------------------------------------------------------------------- Cartesian Forces: Max 0.052277288 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770007 RMS 0.009151993 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=-1.56859168D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654490 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267764 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R6 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R7 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R8 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R9 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R10 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R11 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R12 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R13 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A2 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A3 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A4 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A5 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A8 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A9 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A10 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A11 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A12 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A13 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A14 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A15 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A16 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A17 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A18 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A19 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A20 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -3.14159 0.00080 0.00000 0.02100 0.02110 -3.12049 D2 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D3 0.00000 0.00084 0.00000 0.02208 0.02217 0.02218 D4 -3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D5 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D6 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D7 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D8 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D9 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D10 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D11 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D12 -1.04720 -0.00066 0.00000 0.01928 0.01924 -1.02796 D13 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D14 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D15 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D16 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D17 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D18 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D19 -3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D20 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D21 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D22 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D23 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D24 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D25 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D26 3.14159 -0.00024 0.00000 -0.00527 -0.00525 3.13634 D27 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D28 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D29 3.14159 -0.00046 0.00000 -0.01126 -0.01128 3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.208881 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342457 -1.325275 0.264246 2 6 0 -2.219885 -1.743996 -0.276311 3 1 0 -3.737885 -0.352129 0.045594 4 1 0 -3.893754 -1.948391 0.941598 5 6 0 -1.621224 -3.123330 -0.026575 6 1 0 -1.683011 -1.097383 -0.945143 7 6 0 -0.066319 -3.121269 -0.056410 8 1 0 -1.956620 -3.482574 0.937523 9 1 0 -1.994589 -3.798097 -0.790602 10 1 0 0.303749 -4.130267 0.074191 11 1 0 0.264595 -2.762929 -1.025953 12 6 0 0.541947 -2.258522 1.042689 13 6 0 1.693229 -2.522312 1.619522 14 1 0 -0.017481 -1.396002 1.347747 15 1 0 2.089086 -1.885901 2.387232 16 1 0 2.267719 -3.384533 1.340033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314419 0.000000 3 H 1.072933 2.084524 0.000000 4 H 1.072850 2.080124 1.837163 0.000000 5 C 2.506037 1.524246 3.487838 2.735367 0.000000 6 H 2.065991 1.074095 2.399890 3.028431 2.225320 7 C 3.749866 2.565752 4.599884 4.125642 1.555193 8 H 2.650997 2.136669 3.710543 2.471077 1.082142 9 H 3.007374 2.129456 3.951328 3.166821 1.085564 10 H 4.604229 3.490827 5.532626 4.809575 2.174764 11 H 4.091734 2.787979 4.793747 4.671894 2.164477 12 C 4.070076 3.103581 4.790145 4.447678 2.563304 13 C 5.350496 4.417287 6.056727 5.657150 3.749194 14 H 3.497777 2.758487 4.077582 3.936443 2.728446 15 H 5.858586 5.067725 6.464465 6.155334 4.596096 16 H 6.072227 5.044058 6.851155 6.339165 4.130342 6 7 8 9 10 6 H 0.000000 7 C 2.738550 0.000000 8 H 3.050973 2.166029 0.000000 9 H 2.723016 2.171488 1.757104 0.000000 10 H 3.766251 1.082628 2.504819 2.478016 0.000000 11 H 2.563931 1.085323 3.050725 2.496172 1.755410 12 C 3.201587 1.523922 2.784278 3.487874 2.120886 13 C 4.472910 2.502699 3.835182 4.586537 2.627588 14 H 2.849651 2.224992 2.877903 3.775123 3.033371 15 H 5.094625 3.484723 4.584622 5.516478 3.684395 16 H 5.105032 2.732599 4.244605 4.783086 2.452683 11 12 13 14 15 11 H 0.000000 12 C 2.147239 0.000000 13 C 3.016195 1.314447 0.000000 14 H 2.753636 1.072362 2.066147 0.000000 15 H 3.968348 2.083334 1.072894 2.399615 0.000000 16 H 3.161770 2.081972 1.073116 3.029267 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.618113 -0.713524 -0.168870 2 6 0 -1.621898 -0.074758 0.403171 3 1 0 -3.253799 -1.371678 0.391416 4 1 0 -2.821170 -0.593197 -1.215434 5 6 0 -0.701315 0.892582 -0.331747 6 1 0 -1.435030 -0.218938 1.451013 7 6 0 0.750654 0.885692 0.225357 8 1 0 -0.679513 0.628337 -1.380904 9 1 0 -1.116776 1.891316 -0.240247 10 1 0 1.346225 1.624615 -0.295577 11 1 0 0.723357 1.153908 1.276662 12 6 0 1.437901 -0.464320 0.059534 13 6 0 2.731095 -0.602340 -0.131178 14 1 0 0.813335 -1.334994 0.102020 15 1 0 3.176761 -1.572362 -0.238609 16 1 0 3.376671 0.252989 -0.187941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975015 1.6844120 1.5098504 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 215.3570827782 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) = -231.688923493 A.U. after 11 cycles Convg = 0.6604D-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 0.001576273 0.001027407 0.000083933 2 6 0.003535746 -0.004932664 0.001891593 3 1 -0.001928660 -0.000472926 0.001077251 4 1 -0.002595117 0.001489141 0.001335794 5 6 0.003696472 0.006593678 -0.000635275 6 1 0.001518629 -0.000655697 -0.002667011 7 6 -0.003546842 0.004593449 0.005778599 8 1 -0.001180136 -0.002298251 0.000291331 9 1 0.001865080 -0.001765802 0.000036265 10 1 -0.000987815 -0.001842482 -0.003451743 11 1 0.000097672 0.000300190 -0.000897804 12 6 -0.003148847 -0.003334732 -0.004092192 13 6 -0.001574402 0.000643713 0.000733757 14 1 -0.002055131 0.002160262 -0.001313749 15 1 0.002030298 -0.001155281 0.000097199 16 1 0.002696780 -0.000350004 0.001732053 ------------------------------------------------------------------- Cartesian Forces: Max 0.006593678 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458618 RMS 0.002010564 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714901D-03 EMin= 2.33992131D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213007 RMS(Int)= 0.00671692 Iteration 2 RMS(Cart)= 0.00896399 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R2 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R3 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R6 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R7 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R8 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R9 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R10 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R11 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R12 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R13 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A2 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A3 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A4 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A5 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A6 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A7 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A8 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A9 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A10 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A11 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A12 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A13 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A14 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A15 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A16 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A17 1.87989 0.00370 -0.00121 0.03282 0.03161 1.91150 A18 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A19 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A20 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D2 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D3 0.02218 0.00033 0.00087 0.01445 0.01538 0.03755 D4 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D5 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D6 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27641 D7 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 D8 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D9 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D10 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D11 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D12 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D13 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D14 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D15 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D16 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D17 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D18 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D19 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D20 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D21 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D22 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D23 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D24 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D25 1.56580 -0.00118 -0.00020 -0.13341 -0.13358 1.43221 D26 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D27 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D28 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D29 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.416881 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.256013 -1.304465 0.349590 2 6 0 -2.230217 -1.790765 -0.313884 3 1 0 -3.684594 -0.350443 0.108535 4 1 0 -3.712304 -1.840265 1.162201 5 6 0 -1.601794 -3.146362 -0.065185 6 1 0 -1.793922 -1.218573 -1.115754 7 6 0 -0.058675 -3.094644 -0.102542 8 1 0 -1.924911 -3.531295 0.896670 9 1 0 -1.944170 -3.839434 -0.830223 10 1 0 0.334445 -4.103283 -0.027253 11 1 0 0.254321 -2.693389 -1.064248 12 6 0 0.512654 -2.244060 1.013304 13 6 0 1.607957 -2.528226 1.682805 14 1 0 -0.036927 -1.347573 1.241837 15 1 0 1.981565 -1.882047 2.454132 16 1 0 2.179681 -3.418086 1.489395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314894 0.000000 3 H 1.073287 2.090019 0.000000 4 H 1.074998 2.092333 1.824979 0.000000 5 C 2.510193 1.514731 3.490759 2.768866 0.000000 6 H 2.071792 1.077382 2.413954 3.042330 2.203855 7 C 3.692172 2.541723 4.552195 4.064732 1.544437 8 H 2.651397 2.141984 3.719605 2.474846 1.085239 9 H 3.088521 2.132012 4.010412 3.330575 1.087590 10 H 4.568017 3.465167 5.500447 4.786671 2.160129 11 H 4.031190 2.747854 4.730736 4.628067 2.156032 12 C 3.940331 3.080624 4.692684 4.246821 2.539327 13 C 5.189727 4.388871 5.935668 5.389758 3.706759 14 H 3.340730 2.725290 3.947672 3.709107 2.718963 15 H 5.674057 5.040769 6.320838 5.838747 4.559157 16 H 5.942502 5.034599 6.760690 6.108360 4.097574 6 7 8 9 10 6 H 0.000000 7 C 2.749058 0.000000 8 H 3.068499 2.161464 0.000000 9 H 2.640647 2.153909 1.754275 0.000000 10 H 3.746509 1.085156 2.507088 2.430321 0.000000 11 H 2.524486 1.088049 3.048989 2.490291 1.752022 12 C 3.302242 1.514933 2.759040 3.461184 2.138043 13 C 4.595639 2.507181 3.755703 4.544467 2.650836 14 H 2.943112 2.204560 2.907278 3.760370 3.056541 15 H 5.238185 3.488489 4.517329 5.479940 3.715395 16 H 5.235855 2.765704 4.148712 4.750190 2.484877 11 12 13 14 15 11 H 0.000000 12 C 2.141227 0.000000 13 C 3.066905 1.314789 0.000000 14 H 2.685903 1.076084 2.072207 0.000000 15 H 4.002580 2.089196 1.073348 2.414463 0.000000 16 H 3.279221 2.093795 1.075233 3.043298 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.513846 -0.800935 -0.159492 2 6 0 -1.635336 0.011061 0.386243 3 1 0 -3.187918 -1.387243 0.435331 4 1 0 -2.597534 -0.913600 -1.225289 5 6 0 -0.685627 0.904324 -0.384823 6 1 0 -1.575187 0.088585 1.459148 7 6 0 0.736260 0.909733 0.218081 8 1 0 -0.635443 0.582122 -1.419913 9 1 0 -1.070852 1.921346 -0.373787 10 1 0 1.342492 1.643400 -0.303244 11 1 0 0.673134 1.219137 1.259299 12 6 0 1.399992 -0.449277 0.131060 13 6 0 2.673402 -0.642772 -0.132868 14 1 0 0.756691 -1.292736 0.311888 15 1 0 3.099712 -1.627286 -0.165565 16 1 0 3.345828 0.173471 -0.327073 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131796 1.7603036 1.5571542 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 216.2941329148 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) = -231.691039402 A.U. after 13 cycles Convg = 0.3834D-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 -0.000740608 0.001192192 0.001929595 2 6 0.001411203 -0.002702801 -0.001716247 3 1 0.000221418 0.000289934 0.000337279 4 1 -0.000071284 0.000000253 -0.000423092 5 6 -0.001547617 0.000947025 0.001428742 6 1 -0.000723738 -0.000548367 -0.000752023 7 6 0.001533383 0.000047045 0.001906995 8 1 -0.000520511 -0.000234041 -0.000936952 9 1 0.000257266 0.000521239 -0.000010702 10 1 0.000638168 0.000737285 -0.000836194 11 1 -0.000263395 0.000373622 0.000481902 12 6 -0.001667868 0.000121824 -0.002407882 13 6 0.001109963 -0.000964171 0.001373310 14 1 0.000492140 0.000131900 -0.000681898 15 1 -0.000070501 -0.000138891 0.000275172 16 1 -0.000058019 0.000225952 0.000031996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702801 RMS 0.001002441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939237 RMS 0.000593406 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31423275D-03 EMin= 1.53720547D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176030 RMS(Int)= 0.02448772 Iteration 2 RMS(Cart)= 0.04413546 RMS(Int)= 0.00092886 Iteration 3 RMS(Cart)= 0.00138881 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R2 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R3 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R6 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R7 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R8 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R9 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R10 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R11 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R12 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R13 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A2 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A3 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A4 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A5 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A6 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A7 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A8 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A9 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A10 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A11 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A12 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A13 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A14 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A15 1.95821 -0.00029 -0.00571 0.00260 -0.00312 1.95510 A16 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A17 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A18 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A19 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A20 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D2 0.01237 -0.00025 0.00306 -0.00577 -0.00270 0.00967 D3 0.03755 -0.00044 0.00991 -0.03648 -0.02659 0.01097 D4 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 D5 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D6 -0.27641 0.00101 0.11522 0.17368 0.28886 0.01246 D7 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D8 0.76254 0.00064 0.11663 0.13527 0.25189 1.01444 D9 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D10 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D11 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D12 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D13 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D14 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D15 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D16 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D17 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D18 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D19 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D20 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D21 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D22 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D23 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D24 -1.69963 -0.00055 -0.07831 -0.13870 -0.21701 -1.91663 D25 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D26 3.12156 0.00037 -0.00952 0.03086 0.02134 -3.14029 D27 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D28 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 D29 3.13250 -0.00007 0.00141 -0.01085 -0.00945 3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.649622 0.001800 NO RMS Displacement 0.185698 0.001200 NO Predicted change in Energy=-1.534293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117499 -1.283039 0.451086 2 6 0 -2.277705 -1.873381 -0.374143 3 1 0 -3.590621 -0.349812 0.210392 4 1 0 -3.368538 -1.701722 1.408999 5 6 0 -1.577457 -3.183414 -0.117287 6 1 0 -2.043198 -1.411077 -1.319818 7 6 0 -0.038971 -3.041765 -0.168968 8 1 0 -1.872270 -3.585497 0.846610 9 1 0 -1.886137 -3.899840 -0.875210 10 1 0 0.414641 -4.027199 -0.143716 11 1 0 0.240182 -2.586910 -1.117562 12 6 0 0.489563 -2.198855 0.964270 13 6 0 1.471550 -2.545287 1.770360 14 1 0 -0.006833 -1.252769 1.097798 15 1 0 1.807702 -1.904857 2.563910 16 1 0 1.982689 -3.487487 1.682660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317102 0.000000 3 H 1.073635 2.094443 0.000000 4 H 1.075134 2.097374 1.820341 0.000000 5 C 2.511215 1.507485 3.491347 2.780815 0.000000 6 H 2.075238 1.078434 2.421227 3.047530 2.191843 7 C 3.599293 2.533604 4.472666 3.920677 1.545856 8 H 2.647328 2.141485 3.718489 2.470569 1.085211 9 H 3.181660 2.123895 4.084911 3.499549 1.087656 10 H 4.512229 3.455540 5.448917 4.704382 2.163590 11 H 3.928709 2.720579 4.630672 4.493320 2.158744 12 C 3.756724 3.091126 4.542599 3.915338 2.532132 13 C 4.938939 4.371186 5.734038 4.926321 3.642369 14 H 3.177325 2.776442 3.800837 3.405799 2.769599 15 H 5.395209 5.032266 6.090904 5.307405 4.503645 16 H 5.691070 4.998673 6.563106 5.647963 4.000863 6 7 8 9 10 6 H 0.000000 7 C 2.828520 0.000000 8 H 3.074204 2.165185 0.000000 9 H 2.533039 2.155711 1.750333 0.000000 10 H 3.777338 1.085119 2.530969 2.417618 0.000000 11 H 2.576299 1.088416 3.052474 2.510727 1.747354 12 C 3.500362 1.508003 2.741327 3.452678 2.139180 13 C 4.815505 2.507819 3.621668 4.484184 2.641365 14 H 3.164919 2.192312 2.997427 3.798885 3.068625 15 H 5.491502 3.488751 4.394981 5.426964 3.711630 16 H 5.434530 2.777464 3.945794 4.656237 2.466924 11 12 13 14 15 11 H 0.000000 12 C 2.132323 0.000000 13 C 3.139759 1.316849 0.000000 14 H 2.597839 1.076716 2.075706 0.000000 15 H 4.059008 2.093507 1.073718 2.422238 0.000000 16 H 3.418861 2.099066 1.075497 3.048643 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341276 -0.931284 -0.137958 2 6 0 -1.683550 0.113376 0.321218 3 1 0 -3.055420 -1.462958 0.462052 4 1 0 -2.193784 -1.308265 -1.133972 5 6 0 -0.672066 0.917930 -0.454736 6 1 0 -1.852135 0.449559 1.331949 7 6 0 0.709620 0.941013 0.238144 8 1 0 -0.566991 0.522334 -1.459795 9 1 0 -1.032667 1.940090 -0.545038 10 1 0 1.351787 1.658311 -0.262444 11 1 0 0.583206 1.287161 1.262278 12 6 0 1.360430 -0.419296 0.247030 13 6 0 2.590822 -0.671635 -0.148639 14 1 0 0.735112 -1.220755 0.601937 15 1 0 3.004164 -1.662239 -0.121756 16 1 0 3.242848 0.096142 -0.525568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824838 1.8768841 1.6236153 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 217.2632407048 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) = -231.692401984 A.U. after 13 cycles Convg = 0.4667D-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 0.000438954 0.000466357 0.000779959 2 6 -0.000236574 0.001804411 -0.000484239 3 1 0.000448944 -0.000029449 -0.000726013 4 1 0.000336479 -0.001003786 -0.000807009 5 6 -0.003435836 -0.002562049 0.001259747 6 1 -0.001110515 -0.000153163 0.000452922 7 6 0.003396456 -0.000852446 -0.001389836 8 1 0.000464165 0.000724710 -0.000386514 9 1 0.000626702 0.000358807 -0.000147177 10 1 0.000181662 0.000523961 0.000675197 11 1 -0.000863413 0.000238641 0.000267784 12 6 -0.000169696 0.000952639 0.001464604 13 6 -0.000362741 -0.000980272 0.000582970 14 1 0.001363613 -0.000354626 -0.000131851 15 1 -0.000549467 0.000568296 -0.000359350 16 1 -0.000528734 0.000297970 -0.001051193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003435836 RMS 0.001065491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490081 RMS 0.000663724 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.69007251D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28606 -0.28606 Iteration 1 RMS(Cart)= 0.09367999 RMS(Int)= 0.00379633 Iteration 2 RMS(Cart)= 0.00510213 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R2 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R3 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R6 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R7 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R8 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R9 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R10 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R11 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R12 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R13 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A2 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A3 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A4 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A5 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A6 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A7 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A8 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A9 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A10 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A11 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A12 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A13 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A14 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A15 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A16 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A17 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A18 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A19 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A20 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D2 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D3 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D4 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D5 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D6 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D7 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D8 1.01444 0.00027 0.07206 0.03365 0.10572 1.12016 D9 -3.13323 -0.00008 0.07421 0.02471 0.09893 -3.03430 D10 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D11 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D12 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D13 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D14 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D15 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D16 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D17 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D18 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D19 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D20 2.25940 -0.00016 -0.06124 -0.09393 -0.15515 2.10425 D21 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D22 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01858 D23 -2.99987 -0.00025 -0.05785 -0.10580 -0.16368 3.11964 D24 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D25 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D26 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D27 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D28 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D29 3.12305 0.00044 -0.00270 0.02744 0.02472 -3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.301093 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063322 -1.282164 0.487556 2 6 0 -2.299304 -1.905514 -0.384254 3 1 0 -3.574395 -0.370076 0.243802 4 1 0 -3.222983 -1.665607 1.478671 5 6 0 -1.559478 -3.194602 -0.126243 6 1 0 -2.175518 -1.495644 -1.373145 7 6 0 -0.022888 -3.004537 -0.205029 8 1 0 -1.822059 -3.592360 0.847410 9 1 0 -1.853690 -3.928046 -0.872739 10 1 0 0.459920 -3.975647 -0.199638 11 1 0 0.221399 -2.526245 -1.151108 12 6 0 0.498502 -2.166873 0.935106 13 6 0 1.390054 -2.569888 1.814968 14 1 0 0.091913 -1.173357 1.000199 15 1 0 1.735589 -1.929336 2.604194 16 1 0 1.823358 -3.553015 1.779630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 H 1.073553 2.092339 0.000000 4 H 1.074630 2.093138 1.823950 0.000000 5 C 2.509126 1.508529 3.489237 2.771430 0.000000 6 H 2.072673 1.077600 2.416253 3.042848 2.195616 7 C 3.562369 2.534175 4.444663 3.855928 1.550303 8 H 2.647118 2.142477 3.717275 2.464438 1.084048 9 H 3.211588 2.127868 4.106901 3.538746 1.087087 10 H 4.487796 3.454395 5.428855 4.660126 2.166422 11 H 3.875867 2.706901 4.582891 4.418167 2.160688 12 C 3.697242 3.104309 4.504983 3.794229 2.533371 13 C 4.822117 4.346186 5.652741 4.712847 3.585847 14 H 3.198461 2.858441 3.828735 3.385230 2.842780 15 H 5.284745 5.021130 6.016533 5.091540 4.462471 16 H 5.541287 4.938926 6.451791 5.396150 3.899280 6 7 8 9 10 6 H 0.000000 7 C 2.876641 0.000000 8 H 3.074413 2.165683 0.000000 9 H 2.504108 2.156511 1.752883 0.000000 10 H 3.804348 1.084521 2.539813 2.410005 0.000000 11 H 2.618520 1.087890 3.050639 2.519629 1.750129 12 C 3.595685 1.507792 2.724832 3.450050 2.135602 13 C 4.902179 2.503141 3.507034 4.426086 2.626775 14 H 3.298162 2.195217 3.088400 3.857666 3.070483 15 H 5.595004 3.484256 4.302186 5.382085 3.698134 16 H 5.492155 2.765560 3.762931 4.549329 2.440304 11 12 13 14 15 11 H 0.000000 12 C 2.135000 0.000000 13 C 3.188302 1.315843 0.000000 14 H 2.544641 1.075466 2.073479 0.000000 15 H 4.092844 2.091091 1.073583 2.417845 0.000000 16 H 3.494246 2.095198 1.074961 3.044370 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271285 -0.974996 -0.128619 2 6 0 -1.702283 0.139138 0.280382 3 1 0 -3.017924 -1.478312 0.455949 4 1 0 -2.025773 -1.423985 -1.073586 5 6 0 -0.657894 0.913339 -0.484815 6 1 0 -1.986005 0.565325 1.228584 7 6 0 0.697189 0.954245 0.267192 8 1 0 -0.509915 0.478887 -1.466912 9 1 0 -1.004409 1.934238 -0.624279 10 1 0 1.355933 1.666141 -0.218037 11 1 0 0.523452 1.311400 1.279991 12 6 0 1.354307 -0.401998 0.314499 13 6 0 2.541362 -0.677658 -0.181842 14 1 0 0.783233 -1.173834 0.799030 15 1 0 2.968844 -1.660085 -0.113459 16 1 0 3.144194 0.067806 -0.668070 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254164 1.9285767 1.6586718 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 217.6819654167 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) = -231.692602745 A.U. after 12 cycles Convg = 0.7172D-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 -0.001071798 -0.000240764 0.000328521 2 6 -0.000994551 -0.000328299 -0.001035010 3 1 0.000499071 0.000211786 -0.000037063 4 1 0.000534422 0.000039524 0.000010286 5 6 -0.001123430 -0.000819880 0.000225250 6 1 0.000503132 0.000352477 0.000455179 7 6 0.001272757 -0.000665627 -0.000335388 8 1 0.000259254 0.000383180 -0.000060870 9 1 -0.000119476 0.000367366 -0.000012583 10 1 0.000030450 0.000017695 0.000423967 11 1 -0.000195802 -0.000060159 0.000445027 12 6 0.000627668 0.001460198 -0.001292388 13 6 0.001016463 -0.000197138 0.000191370 14 1 -0.000295036 -0.000362143 0.000547751 15 1 -0.000585992 -0.000103043 0.000285123 16 1 -0.000357133 -0.000055172 -0.000139172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460198 RMS 0.000577479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497814 RMS 0.000332429 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74497996D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75838 0.28812 -0.04650 Iteration 1 RMS(Cart)= 0.01520172 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R2 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R3 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R6 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R7 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R8 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R9 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R10 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R11 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R12 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R13 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A2 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A3 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A4 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A5 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A6 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A7 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A8 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A9 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A10 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A11 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A12 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A13 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A14 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A15 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A16 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A17 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A18 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A19 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A20 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D2 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D3 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D4 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D5 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D6 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D7 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D8 1.12016 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D9 -3.03430 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D10 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D11 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D12 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D13 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D14 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D15 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D16 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D17 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D18 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D19 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D20 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D21 -1.04071 0.00041 0.03196 -0.01442 0.01755 -1.02316 D22 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D23 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D24 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D25 1.06505 0.00026 0.03216 -0.01673 0.01544 1.08049 D26 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D27 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D28 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D29 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.050115 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944878D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057749 -1.286972 0.495530 2 6 0 -2.297749 -1.906659 -0.382406 3 1 0 -3.552538 -0.362919 0.263973 4 1 0 -3.215014 -1.678063 1.483918 5 6 0 -1.559937 -3.199339 -0.130515 6 1 0 -2.159835 -1.480985 -1.362316 7 6 0 -0.021044 -3.011131 -0.210843 8 1 0 -1.819697 -3.596500 0.843722 9 1 0 -1.856760 -3.929994 -0.878277 10 1 0 0.461422 -3.982184 -0.191329 11 1 0 0.222583 -2.543560 -1.161787 12 6 0 0.499264 -2.159486 0.920374 13 6 0 1.381257 -2.559781 1.811238 14 1 0 0.082368 -1.170609 0.985711 15 1 0 1.709069 -1.920359 2.608770 16 1 0 1.811459 -3.544371 1.783617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316200 0.000000 3 H 1.073456 2.091753 0.000000 4 H 1.074522 2.092079 1.825319 0.000000 5 C 2.508490 1.509582 3.488747 2.767663 0.000000 6 H 2.072554 1.077239 2.415473 3.041922 2.197715 7 C 3.562761 2.536272 4.439586 3.853664 1.552439 8 H 2.643469 2.141841 3.714147 2.457063 1.083674 9 H 3.211742 2.129377 4.111498 3.534970 1.086788 10 H 4.485589 3.457939 5.423859 4.650979 2.168510 11 H 3.884108 2.713882 4.586886 4.423338 2.161237 12 C 3.687020 3.095875 4.480581 3.787507 2.534950 13 C 4.801657 4.332866 5.618057 4.691511 3.581908 14 H 3.180276 2.842265 3.792863 3.373196 2.838815 15 H 5.252572 5.000191 5.967260 5.056738 4.452625 16 H 5.519439 4.925378 6.418989 5.370136 3.892205 6 7 8 9 10 6 H 0.000000 7 C 2.870829 0.000000 8 H 3.075337 2.165621 0.000000 9 H 2.514715 2.158617 1.754387 0.000000 10 H 3.807650 1.084481 2.534479 2.418386 0.000000 11 H 2.616332 1.087323 3.049861 2.515202 1.751706 12 C 3.569572 1.508533 2.729187 3.452636 2.135309 13 C 4.875918 2.501795 3.500997 4.426706 2.622899 14 H 3.261447 2.197716 3.085929 3.853423 3.071491 15 H 5.561563 3.483287 4.286844 5.377105 3.694360 16 H 5.470432 2.760486 3.751188 4.548650 2.432013 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 C 3.190872 1.315973 0.000000 14 H 2.552724 1.075150 2.073259 0.000000 15 H 4.100624 2.090810 1.073489 2.417147 0.000000 16 H 3.493072 2.094028 1.074828 3.043214 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262817 -0.977011 -0.131909 2 6 0 -1.698722 0.137952 0.281658 3 1 0 -2.992113 -1.496253 0.460393 4 1 0 -2.016655 -1.417825 -1.080426 5 6 0 -0.658650 0.918990 -0.484545 6 1 0 -1.967617 0.547086 1.241214 7 6 0 0.700202 0.961094 0.264998 8 1 0 -0.510451 0.484709 -1.466271 9 1 0 -1.008353 1.938944 -0.620596 10 1 0 1.362287 1.662969 -0.230092 11 1 0 0.529129 1.328352 1.274020 12 6 0 1.349923 -0.399057 0.324380 13 6 0 2.529696 -0.685347 -0.183517 14 1 0 0.771075 -1.168730 0.802382 15 1 0 2.943238 -1.674512 -0.129548 16 1 0 3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605454 1.9414711 1.6660451 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 217.7723542893 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) = -231.692651966 A.U. after 10 cycles Convg = 0.5475D-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 -0.000002604 0.000250064 0.000400427 2 6 0.000629176 -0.000018277 -0.000092386 3 1 -0.000165358 -0.000099616 -0.000054411 4 1 -0.000138756 -0.000068713 -0.000088490 5 6 -0.000613963 -0.000101371 0.000056273 6 1 -0.000101707 -0.000146549 -0.000091200 7 6 0.000822084 0.000440067 -0.000502157 8 1 -0.000011657 0.000047981 -0.000009147 9 1 -0.000006329 0.000083819 0.000043721 10 1 -0.000068950 0.000076051 0.000096927 11 1 -0.000043645 -0.000204430 -0.000039287 12 6 -0.000944753 -0.000169174 0.000228217 13 6 0.000157143 -0.000213801 0.000406781 14 1 0.000207712 0.000012231 -0.000165573 15 1 0.000183047 0.000052752 -0.000110080 16 1 0.000098559 0.000058964 -0.000079615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944753 RMS 0.000276747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472070 RMS 0.000133907 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85397404D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77501 0.22123 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419529 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R2 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R3 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R6 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R7 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R8 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R9 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R10 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R11 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R12 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R13 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A2 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A3 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A4 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A5 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A6 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A7 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A8 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A9 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A10 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A11 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A12 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A13 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A14 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A15 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A16 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A17 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A18 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A19 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A20 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D2 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D3 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D4 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 D5 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D6 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D7 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D8 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D9 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D10 -0.99477 0.00005 -0.01300 0.00064 -0.01235 -1.00712 D11 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D12 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D13 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D14 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D15 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D16 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D17 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D18 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D19 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D20 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D21 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D22 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D23 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D24 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D25 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D26 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D27 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D28 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D29 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.053853 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070152 -1.287517 0.488893 2 6 0 -2.294764 -1.899958 -0.381251 3 1 0 -3.565582 -0.364505 0.254611 4 1 0 -3.243512 -1.686392 1.471406 5 6 0 -1.562345 -3.195171 -0.127326 6 1 0 -2.144377 -1.469532 -1.357228 7 6 0 -0.021829 -3.013758 -0.205277 8 1 0 -1.825947 -3.590421 0.846616 9 1 0 -1.861636 -3.924454 -0.875258 10 1 0 0.455881 -3.986948 -0.182101 11 1 0 0.226173 -2.549979 -1.156778 12 6 0 0.499984 -2.163730 0.926686 13 6 0 1.394411 -2.560990 1.807182 14 1 0 0.080148 -1.176531 0.996979 15 1 0 1.728563 -1.921060 2.601668 16 1 0 1.832081 -3.541963 1.770559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316609 0.000000 3 H 1.073448 2.092108 0.000000 4 H 1.074471 2.092384 1.825296 0.000000 5 C 2.508455 1.509467 3.488768 2.767432 0.000000 6 H 2.073246 1.077225 2.416388 3.042416 2.197555 7 C 3.571281 2.537272 4.448395 3.866834 1.553118 8 H 2.641851 2.141287 3.712592 2.454624 1.083638 9 H 3.205442 2.128433 4.105275 3.524959 1.086662 10 H 4.491110 3.458502 5.430008 4.659631 2.168674 11 H 3.894586 2.716449 4.598448 4.437550 2.162138 12 C 3.702065 3.096916 4.496412 3.812917 2.535352 13 C 4.826173 4.340071 5.642389 4.731596 3.589834 14 H 3.192939 2.839555 3.808129 3.395844 2.834916 15 H 5.281369 5.008533 5.996625 5.104321 4.461035 16 H 5.545907 4.935314 6.444308 5.412420 3.904403 6 7 8 9 10 6 H 0.000000 7 C 2.866502 0.000000 8 H 3.075141 2.166531 0.000000 9 H 2.517713 2.159429 1.754338 0.000000 10 H 3.805214 1.084364 2.534212 2.419765 0.000000 11 H 2.612863 1.087176 3.050787 2.515429 1.751469 12 C 3.562418 1.508700 2.729800 3.453173 2.134356 13 C 4.871118 2.502144 3.514700 4.433550 2.621343 14 H 3.252177 2.198004 3.079395 3.850569 3.070806 15 H 5.556653 3.483791 4.301338 5.384435 3.692829 16 H 5.467197 2.760420 3.773220 4.559627 2.429984 11 12 13 14 15 11 H 0.000000 12 C 2.136582 0.000000 13 C 3.185900 1.316468 0.000000 14 H 2.558584 1.075066 2.073751 0.000000 15 H 4.096173 2.091378 1.073488 2.417978 0.000000 16 H 3.483143 2.094310 1.074805 3.043512 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278013 -0.968604 -0.133415 2 6 0 -1.696874 0.134878 0.288562 3 1 0 -3.008777 -1.485878 0.458787 4 1 0 -2.048316 -1.398607 -1.090924 5 6 0 -0.660131 0.916549 -0.481272 6 1 0 -1.952641 0.536439 1.254868 7 6 0 0.703110 0.957744 0.261730 8 1 0 -0.517436 0.483461 -1.464300 9 1 0 -1.011111 1.936370 -0.613981 10 1 0 1.362985 1.658635 -0.237429 11 1 0 0.538103 1.325727 1.271340 12 6 0 1.352892 -0.402789 0.315656 13 6 0 2.539479 -0.683180 -0.180813 14 1 0 0.772507 -1.175553 0.786565 15 1 0 2.956458 -1.670821 -0.125403 16 1 0 3.145453 0.062645 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142157 1.9282355 1.6583025 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 217.6359198077 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) = -231.692660800 A.U. after 10 cycles Convg = 0.5087D-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 0.000107347 -0.000060456 -0.000142019 2 6 -0.000008644 0.000017061 0.000197756 3 1 -0.000018848 -0.000007856 0.000000264 4 1 0.000009860 0.000008520 -0.000003845 5 6 -0.000141071 0.000124855 0.000006647 6 1 -0.000007545 -0.000005508 -0.000021118 7 6 0.000143006 0.000034429 0.000110805 8 1 0.000044288 -0.000022537 0.000001514 9 1 0.000046319 -0.000034680 -0.000035289 10 1 -0.000036517 -0.000024625 -0.000033426 11 1 -0.000048453 0.000017730 -0.000002480 12 6 0.000090976 -0.000108002 0.000058201 13 6 -0.000136388 0.000072981 -0.000163201 14 1 -0.000023274 -0.000001608 0.000010689 15 1 0.000004920 0.000000504 -0.000012301 16 1 -0.000025976 -0.000010808 0.000027803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197756 RMS 0.000069893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224669 RMS 0.000045248 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 5.84D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66236142D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05456 -0.01390 0.00693 Iteration 1 RMS(Cart)= 0.00225020 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R2 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R3 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R6 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R7 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R8 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R9 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R10 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R11 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R12 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R13 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A2 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A3 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A4 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A5 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A6 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A7 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A8 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A9 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A10 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A11 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A12 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A13 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A14 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A15 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A16 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A17 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A18 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A19 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A20 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D2 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D3 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D4 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D5 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D6 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D7 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D8 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D9 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D10 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D11 -2.97884 0.00002 0.00105 -0.00035 0.00069 -2.97815 D12 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D13 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D14 1.16920 0.00000 0.00094 -0.00052 0.00042 1.16962 D15 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D16 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D17 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D18 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D19 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D20 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D21 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D22 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D23 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D24 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D25 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D26 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D27 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D28 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D29 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007834 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.286328D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068374 -1.287348 0.489850 2 6 0 -2.294850 -1.900727 -0.381066 3 1 0 -3.564841 -0.364940 0.255358 4 1 0 -3.239366 -1.684876 1.473312 5 6 0 -1.561820 -3.195452 -0.127499 6 1 0 -2.147020 -1.471707 -1.358076 7 6 0 -0.021429 -3.013085 -0.206155 8 1 0 -1.824450 -3.591138 0.846525 9 1 0 -1.860662 -3.924905 -0.875507 10 1 0 0.456738 -3.986083 -0.183911 11 1 0 0.225448 -2.548548 -1.157579 12 6 0 0.499976 -2.163213 0.925811 13 6 0 1.392299 -2.561166 1.807858 14 1 0 0.081170 -1.175495 0.995032 15 1 0 1.726174 -1.921196 2.602421 16 1 0 1.828107 -3.543030 1.773008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.073453 2.092022 0.000000 4 H 1.074460 2.092229 1.825261 0.000000 5 C 2.508324 1.509286 3.488620 2.767417 0.000000 6 H 2.073093 1.077247 2.416262 3.042272 2.197288 7 C 3.570220 2.537002 4.447633 3.865213 1.553142 8 H 2.642350 2.141436 3.713057 2.455338 1.083634 9 H 3.206163 2.128448 4.105659 3.526402 1.086703 10 H 4.490383 3.458152 5.429431 4.658661 2.168606 11 H 3.892803 2.715611 4.596827 4.435364 2.161915 12 C 3.700044 3.096430 4.495112 3.809363 2.534952 13 C 4.822589 4.338506 5.639761 4.725688 3.588139 14 H 3.191763 2.839909 3.807561 3.393255 2.835440 15 H 5.277538 5.007020 5.993786 5.097776 4.459495 16 H 5.541672 4.933150 6.441072 5.405723 3.901838 6 7 8 9 10 6 H 0.000000 7 C 2.867212 0.000000 8 H 3.075111 2.166372 0.000000 9 H 2.516556 2.159219 1.754453 0.000000 10 H 3.805299 1.084372 2.534087 2.419171 0.000000 11 H 2.613118 1.087176 3.050493 2.515110 1.751580 12 C 3.563833 1.508474 2.729141 3.452668 2.134526 13 C 4.872046 2.501821 3.511763 4.431928 2.621603 14 H 3.254181 2.197753 3.080385 3.850829 3.070889 15 H 5.557806 3.483452 4.298698 5.382957 3.693084 16 H 5.467696 2.760202 3.768535 4.557135 2.430325 11 12 13 14 15 11 H 0.000000 12 C 2.136437 0.000000 13 C 3.186772 1.316288 0.000000 14 H 2.557308 1.075071 2.073602 0.000000 15 H 4.096749 2.091209 1.073483 2.417810 0.000000 16 H 3.485090 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276028 -0.969596 -0.133034 2 6 0 -1.696838 0.135298 0.287464 3 1 0 -3.007738 -1.486049 0.458724 4 1 0 -2.043922 -1.401662 -1.089020 5 6 0 -0.659690 0.916514 -0.481931 6 1 0 -1.955200 0.539013 1.252203 7 6 0 0.702876 0.958171 0.262334 8 1 0 -0.515757 0.483096 -1.464630 9 1 0 -1.010321 1.936414 -0.615289 10 1 0 1.362860 1.659353 -0.236292 11 1 0 0.536471 1.326148 1.271716 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080436 1.9301992 1.6595864 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 217.6660771508 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) = -231.692661198 A.U. after 9 cycles Convg = 0.3427D-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 -0.000015113 0.000013953 -0.000003755 2 6 -0.000011152 -0.000040136 -0.000006602 3 1 0.000007145 0.000003437 0.000006053 4 1 -0.000000257 0.000001869 0.000005838 5 6 -0.000046392 0.000021797 0.000003171 6 1 0.000008406 0.000005912 -0.000002969 7 6 0.000058636 0.000008057 0.000011257 8 1 0.000009963 -0.000005086 -0.000002433 9 1 0.000003539 -0.000004078 -0.000002041 10 1 -0.000011071 0.000000782 -0.000008497 11 1 -0.000007053 -0.000001004 0.000000873 12 6 -0.000020951 -0.000008594 -0.000018706 13 6 -0.000002568 -0.000006687 0.000032443 14 1 0.000008058 0.000007703 -0.000009064 15 1 0.000003830 -0.000002175 0.000000780 16 1 0.000014981 0.000004251 -0.000006348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058636 RMS 0.000015560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043636 RMS 0.000009142 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 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22849 0.26985 0.28538 0.31572 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.48001499D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86974 0.10240 0.02273 0.00886 -0.00373 Iteration 1 RMS(Cart)= 0.00049146 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R6 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R7 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R8 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R9 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R10 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R11 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R12 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A2 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A3 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A4 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A5 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A6 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A7 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A8 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A9 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A10 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A11 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A12 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A13 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A14 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A15 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A16 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A17 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A18 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A19 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A20 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D2 0.00335 0.00000 -0.00004 0.00007 0.00004 0.00338 D3 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D4 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D5 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D6 0.07848 0.00000 0.00060 -0.00003 0.00058 0.07906 D7 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D8 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D9 -3.06850 -0.00001 0.00048 -0.00046 0.00003 -3.06847 D10 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D11 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D12 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D13 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D14 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D15 -3.07015 -0.00001 0.00018 0.00028 0.00045 -3.06969 D16 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D17 -0.87792 0.00001 0.00016 0.00046 0.00062 -0.87729 D18 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D19 -3.00199 0.00000 0.00017 0.00038 0.00054 -3.00145 D20 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D21 -1.01545 0.00000 -0.00067 -0.00031 -0.00099 -1.01644 D22 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D23 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D24 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D25 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D26 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D27 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D28 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D29 3.13555 0.00002 0.00016 0.00036 0.00051 3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.610321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0772 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5531 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5085 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8438 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7797 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.0243 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.6747 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.3003 -DE/DX = 0.0 ! ! A7 A(2,5,7) 111.8673 -DE/DX = 0.0 ! ! A8 A(2,5,8) 110.2758 -DE/DX = 0.0 ! ! A9 A(2,5,9) 109.064 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.1939 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.4634 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.8754 -DE/DX = 0.0 ! ! A13 A(5,7,10) 109.3261 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.6453 -DE/DX = 0.0 ! ! A15 A(5,7,12) 111.775 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.5309 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.738 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7234 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.5298 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5492 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8706 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.1917 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.3243 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0032 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) -117.2338 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) 4.4965 -DE/DX = 0.0 ! ! D7 D(1,2,5,9) 122.783 -DE/DX = 0.0 ! ! D8 D(6,2,5,7) 62.4576 -DE/DX = 0.0 ! ! D9 D(6,2,5,8) -175.812 -DE/DX = 0.0 ! ! D10 D(6,2,5,9) -57.5256 -DE/DX = 0.0 ! ! D11 D(2,5,7,10) -170.6353 -DE/DX = 0.0 ! ! D12 D(2,5,7,11) -53.556 -DE/DX = 0.0 ! ! D13 D(2,5,7,12) 67.6641 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 67.0142 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -175.9065 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -54.6864 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -50.301 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 66.7784 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -172.0015 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 120.8781 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -58.1813 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -0.5848 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -179.6442 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -118.5285 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 62.4122 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.4375 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.6328 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4166 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068374 -1.287348 0.489850 2 6 0 -2.294850 -1.900727 -0.381066 3 1 0 -3.564841 -0.364940 0.255358 4 1 0 -3.239366 -1.684876 1.473312 5 6 0 -1.561820 -3.195452 -0.127499 6 1 0 -2.147020 -1.471707 -1.358076 7 6 0 -0.021429 -3.013085 -0.206155 8 1 0 -1.824450 -3.591138 0.846525 9 1 0 -1.860662 -3.924905 -0.875507 10 1 0 0.456738 -3.986083 -0.183911 11 1 0 0.225448 -2.548548 -1.157579 12 6 0 0.499976 -2.163213 0.925811 13 6 0 1.392299 -2.561166 1.807858 14 1 0 0.081170 -1.175495 0.995032 15 1 0 1.726174 -1.921196 2.602421 16 1 0 1.828107 -3.543030 1.773008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.073453 2.092022 0.000000 4 H 1.074460 2.092229 1.825261 0.000000 5 C 2.508324 1.509286 3.488620 2.767417 0.000000 6 H 2.073093 1.077247 2.416262 3.042272 2.197288 7 C 3.570220 2.537002 4.447633 3.865213 1.553142 8 H 2.642350 2.141436 3.713057 2.455338 1.083634 9 H 3.206163 2.128448 4.105659 3.526402 1.086703 10 H 4.490383 3.458152 5.429431 4.658661 2.168606 11 H 3.892803 2.715611 4.596827 4.435364 2.161915 12 C 3.700044 3.096430 4.495112 3.809363 2.534952 13 C 4.822589 4.338506 5.639761 4.725688 3.588139 14 H 3.191763 2.839909 3.807561 3.393255 2.835440 15 H 5.277538 5.007020 5.993786 5.097776 4.459495 16 H 5.541672 4.933150 6.441072 5.405723 3.901838 6 7 8 9 10 6 H 0.000000 7 C 2.867212 0.000000 8 H 3.075111 2.166372 0.000000 9 H 2.516556 2.159219 1.754453 0.000000 10 H 3.805299 1.084372 2.534087 2.419171 0.000000 11 H 2.613118 1.087176 3.050493 2.515110 1.751580 12 C 3.563833 1.508474 2.729141 3.452668 2.134526 13 C 4.872046 2.501821 3.511763 4.431928 2.621603 14 H 3.254181 2.197753 3.080385 3.850829 3.070889 15 H 5.557806 3.483452 4.298698 5.382957 3.693084 16 H 5.467696 2.760202 3.768535 4.557135 2.430325 11 12 13 14 15 11 H 0.000000 12 C 2.136437 0.000000 13 C 3.186772 1.316288 0.000000 14 H 2.557308 1.075071 2.073602 0.000000 15 H 4.096749 2.091209 1.073483 2.417810 0.000000 16 H 3.485090 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276028 -0.969596 -0.133034 2 6 0 -1.696838 0.135298 0.287464 3 1 0 -3.007738 -1.486049 0.458724 4 1 0 -2.043922 -1.401662 -1.089020 5 6 0 -0.659690 0.916514 -0.481931 6 1 0 -1.955200 0.539013 1.252203 7 6 0 0.702876 0.958171 0.262334 8 1 0 -0.515757 0.483096 -1.464630 9 1 0 -1.010321 1.936414 -0.615289 10 1 0 1.362860 1.659353 -0.236292 11 1 0 0.536471 1.326148 1.271716 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080436 1.9301992 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195653 0.541972 0.395994 0.399413 -0.078910 -0.041053 2 C 0.541972 5.288933 -0.051580 -0.054382 0.270173 0.397754 3 H 0.395994 -0.051580 0.466345 -0.021368 0.002580 -0.002096 4 H 0.399413 -0.054382 -0.021368 0.464950 -0.001787 0.002299 5 C -0.078910 0.270173 0.002580 -0.001787 5.455954 -0.040623 6 H -0.041053 0.397754 -0.002096 0.002299 -0.040623 0.460386 7 C 0.000618 -0.091484 -0.000071 0.000001 0.248828 0.000039 8 H 0.001851 -0.048867 0.000054 0.002248 0.388738 0.002209 9 H 0.001058 -0.048694 -0.000063 0.000055 0.386859 -0.000653 10 H -0.000048 0.003526 0.000001 0.000000 -0.037506 -0.000037 11 H 0.000180 -0.001454 0.000000 0.000006 -0.048720 0.001978 12 C 0.000108 -0.000178 0.000002 0.000066 -0.090468 0.000154 13 C 0.000054 0.000198 0.000000 0.000004 0.000544 0.000000 14 H 0.001674 0.004264 0.000035 0.000050 -0.001729 0.000078 15 H 0.000000 0.000001 0.000000 0.000000 -0.000070 0.000000 16 H 0.000000 -0.000001 0.000000 0.000000 0.000013 0.000000 7 8 9 10 11 12 1 C 0.000618 0.001851 0.001058 -0.000048 0.000180 0.000108 2 C -0.091484 -0.048867 -0.048694 0.003526 -0.001454 -0.000178 3 H -0.000071 0.000054 -0.000063 0.000001 0.000000 0.000002 4 H 0.000001 0.002248 0.000055 0.000000 0.000006 0.000066 5 C 0.248828 0.388738 0.386859 -0.037506 -0.048720 -0.090468 6 H 0.000039 0.002209 -0.000653 -0.000037 0.001978 0.000154 7 C 5.462642 -0.041343 -0.044838 0.393969 0.383749 0.265666 8 H -0.041343 0.489429 -0.021919 -0.000747 0.003157 -0.000313 9 H -0.044838 -0.021919 0.503814 -0.002191 -0.000460 0.004086 10 H 0.393969 -0.000747 -0.002191 0.491677 -0.023284 -0.050619 11 H 0.383749 0.003157 -0.000460 -0.023284 0.514265 -0.048376 12 C 0.265666 -0.000313 0.004086 -0.050619 -0.048376 5.290744 13 C -0.080368 0.000861 -0.000026 0.001973 0.000662 0.544566 14 H -0.039525 0.000339 0.000020 0.002173 -0.000047 0.394983 15 H 0.002671 -0.000011 0.000001 0.000058 -0.000066 -0.051777 16 H -0.001841 0.000046 -0.000001 0.002397 0.000083 -0.054823 13 14 15 16 1 C 0.000054 0.001674 0.000000 0.000000 2 C 0.000198 0.004264 0.000001 -0.000001 3 H 0.000000 0.000035 0.000000 0.000000 4 H 0.000004 0.000050 0.000000 0.000000 5 C 0.000544 -0.001729 -0.000070 0.000013 6 H 0.000000 0.000078 0.000000 0.000000 7 C -0.080368 -0.039525 0.002671 -0.001841 8 H 0.000861 0.000339 -0.000011 0.000046 9 H -0.000026 0.000020 0.000001 -0.000001 10 H 0.001973 0.002173 0.000058 0.002397 11 H 0.000662 -0.000047 -0.000066 0.000083 12 C 0.544566 0.394983 -0.051777 -0.054823 13 C 5.195736 -0.038967 0.396780 0.399802 14 H -0.038967 0.441859 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467845 -0.021970 16 H 0.399802 0.002189 -0.021970 0.472544 Mulliken atomic charges: 1 1 C -0.418563 2 C -0.210180 3 H 0.210167 4 H 0.208445 5 C -0.453875 6 H 0.219565 7 C -0.458712 8 H 0.224268 9 H 0.222954 10 H 0.218661 11 H 0.218325 12 C -0.203821 13 C -0.421820 14 H 0.234545 15 H 0.208478 16 H 0.201564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 2 C 0.009385 5 C -0.006653 7 C -0.021726 12 C 0.030724 13 C -0.011778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8324 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2330 XXXZ= -30.2735 YYYX= -2.8125 YYYZ= -1.4230 ZZZX= -2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= 0.0228 ZZXY= 3.3569 N-N= 2.176660771508D+02 E-N=-9.735491337802D+02 KE= 2.312812571560D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|XT810|28-Oct-2012|0||# opt hf/3 -21g geom=connectivity||hex_gauche3_opt||0,1|C,-3.0683743114,-1.287348 1123,0.4898501721|C,-2.2948499718,-1.9007269442,-0.3810663865|H,-3.564 8413732,-0.3649404895,0.2553578142|H,-3.2393662389,-1.6848760196,1.473 3118958|C,-1.5618202479,-3.1954524101,-0.1274987043|H,-2.1470197626,-1 .4717074734,-1.3580764241|C,-0.0214289962,-3.0130851513,-0.2061554493| H,-1.824450061,-3.5911381668,0.846524912|H,-1.8606617104,-3.9249052454 ,-0.8755072162|H,0.4567376084,-3.986082518,-0.1839106546|H,0.225447668 2,-2.5485476367,-1.1575793301|C,0.4999759499,-2.1632132454,0.925810595 5|C,1.3922987794,-2.5611660369,1.8078576656|H,0.0811701027,-1.17549509 53,0.9950324249|H,1.7261736052,-1.9211957978,2.6024210223|H,1.82810674 95,-3.5430302272,1.7730082427||Version=EM64W-G09RevC.01|State=1-A|HF=- 231.6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=-0.041923,-0.054594 5,-0.1150865|Quadrupole=-1.7309532,0.9290719,0.8018813,-1.2683465,0.03 19557,0.109757|PG=C01 [X(C6H10)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 18:57:59 2012.