Entering Link 1 = C:\G09W\l1.exe PID= 7416. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\snaps\1_hexd_gauche3_c1.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; --------------------- Hexadiene Gauche 3 c1 --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.46514 1.11192 0.04102 H -1.11541 0.10154 0.08242 H -2.53013 1.12519 0.14362 C -0.82904 1.92262 1.18546 H -1.10231 1.4888 2.12461 H 0.23595 1.90934 1.08286 C -1.3324 3.37681 1.12587 H -1.59673 3.81335 0.18541 C -1.44057 4.10361 2.26457 H -1.17624 3.66707 3.20503 H -1.79031 5.11399 2.22317 C -1.07183 1.7363 -1.31066 H -0.18492 1.41034 -1.8127 C -1.84902 2.6986 -1.8643 H -1.57575 3.13243 -2.80345 H -2.73593 3.02457 -1.36226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -0.0001 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 0.0001 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9998 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 -1.465145 1.111918 0.041022 2 1 0 -1.115406 0.101537 0.082422 3 1 0 -2.530132 1.125194 0.143621 4 6 0 -0.829036 1.922620 1.185455 5 1 0 -1.102313 1.488796 2.124612 6 1 0 0.235951 1.909344 1.082857 7 6 0 -1.332399 3.376813 1.125871 8 1 0 -1.596732 3.813349 0.185411 9 6 0 -1.440568 4.103611 2.264568 10 1 0 -1.176237 3.667074 3.205027 11 1 0 -1.790308 5.113991 2.223168 12 6 0 -1.071830 1.736301 -1.310662 13 1 0 -0.184920 1.410337 -1.812696 14 6 0 -1.849022 2.698605 -1.864297 15 1 0 -1.575746 3.132429 -2.803454 16 1 0 -2.735930 3.024571 -1.362261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 2.708485 3.744306 2.845902 2.272510 3.067328 9 C 3.727598 4.569911 3.815302 2.509019 2.640315 10 H 4.077159 4.739981 4.203141 2.691159 2.432624 11 H 4.569910 5.492083 4.558767 3.490808 3.691218 12 C 1.540000 2.148263 2.148263 2.514809 3.444314 13 H 2.272510 2.483995 3.067328 3.109057 4.043534 14 C 2.509019 3.327561 2.640315 3.308098 4.234691 15 H 3.490808 4.210284 3.691218 4.234691 5.216465 16 H 2.691159 3.641062 2.432625 3.367699 4.145551 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.003658 1.355200 2.105120 0.000000 10 H 3.096368 2.105120 3.052261 1.070000 0.000000 11 H 3.959267 2.105120 2.425200 1.070000 1.853294 12 C 2.732978 2.948875 2.613022 4.303765 4.912254 13 H 2.968226 3.717379 3.429302 5.045241 5.590449 14 C 3.695370 3.109335 2.346829 4.380456 5.204673 15 H 4.458878 3.944431 3.065519 5.162007 6.045437 16 H 4.006795 2.878328 2.077314 3.999522 4.868837 11 12 13 14 15 11 H 0.000000 12 C 4.940947 0.000000 13 H 5.708110 1.070000 0.000000 14 C 4.748148 1.355200 2.105120 0.000000 15 H 5.407361 2.105120 2.425200 1.070000 0.000000 16 H 4.256193 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801395 1.068275 0.417792 2 1 0 1.196146 2.058838 0.329154 3 1 0 0.740313 0.799872 1.451779 4 6 0 -0.604119 1.017752 -0.209565 5 1 0 -1.247009 1.704808 0.299893 6 1 0 -0.543037 1.286156 -1.243552 7 6 0 -1.172265 -0.407918 -0.081993 8 1 0 -0.510798 -1.248949 -0.076688 9 6 0 -2.510009 -0.597306 0.023553 10 1 0 -3.171476 0.243725 0.018251 11 1 0 -2.904760 -1.587869 0.112192 12 6 0 1.726676 0.079429 -0.315446 13 1 0 2.289863 0.403569 -1.165537 14 6 0 1.827623 -1.201293 0.115979 15 1 0 2.470514 -1.888348 -0.393478 16 1 0 1.264434 -1.525434 0.966068 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169760 2.2334484 1.7705371 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9050747370 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) = -231.676752084 A.U. after 12 cycles Convg = 0.5424D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452833 0.389766 0.392583 0.238590 -0.039045 -0.045897 2 H 0.389766 0.491407 -0.021227 -0.042348 -0.001685 -0.001221 3 H 0.392583 -0.021227 0.481330 -0.044586 -0.001289 0.003191 4 C 0.238590 -0.042348 -0.044586 5.454203 0.391913 0.383575 5 H -0.039045 -0.001685 -0.001289 0.391913 0.484523 -0.021920 6 H -0.045897 -0.001221 0.003191 0.383575 -0.021920 0.498790 7 C -0.086644 0.003946 -0.000737 0.278474 -0.045841 -0.047190 8 H -0.002845 0.000022 0.000623 -0.031979 0.001719 0.001069 9 C 0.002572 -0.000046 0.000224 -0.084854 0.000227 -0.001183 10 H 0.000010 -0.000001 0.000006 -0.001427 0.001543 0.000259 11 H -0.000077 0.000001 -0.000003 0.002626 0.000056 -0.000061 12 C 0.282186 -0.041960 -0.045882 -0.098249 0.004044 -0.001067 13 H -0.029946 -0.001477 0.001593 0.001051 -0.000031 0.000496 14 C -0.090268 0.002704 -0.000395 0.001246 -0.000082 0.000365 15 H 0.002470 -0.000055 0.000054 -0.000066 0.000001 0.000001 16 H -0.001637 0.000026 0.001537 0.000337 -0.000012 0.000022 7 8 9 10 11 12 1 C -0.086644 -0.002845 0.002572 0.000010 -0.000077 0.282186 2 H 0.003946 0.000022 -0.000046 -0.000001 0.000001 -0.041960 3 H -0.000737 0.000623 0.000224 0.000006 -0.000003 -0.045882 4 C 0.278474 -0.031979 -0.084854 -0.001427 0.002626 -0.098249 5 H -0.045841 0.001719 0.000227 0.001543 0.000056 0.004044 6 H -0.047190 0.001069 -0.001183 0.000259 -0.000061 -0.001067 7 C 5.327861 0.391795 0.533945 -0.054636 -0.051971 -0.010218 8 H 0.391795 0.421471 -0.037175 0.001835 -0.000871 0.001800 9 C 0.533945 -0.037175 5.218814 0.400058 0.395432 0.000353 10 H -0.054636 0.001835 0.400058 0.469008 -0.019343 -0.000008 11 H -0.051971 -0.000871 0.395432 -0.019343 0.467298 0.000003 12 C -0.010218 0.001800 0.000353 -0.000008 0.000003 5.314398 13 H 0.000035 0.000092 -0.000001 0.000000 0.000000 0.400334 14 C -0.008251 -0.000667 0.000239 -0.000004 0.000009 0.520198 15 H 0.000148 0.000296 -0.000001 0.000000 0.000000 -0.049547 16 H -0.000752 -0.001373 0.000071 -0.000001 0.000000 -0.054743 13 14 15 16 1 C -0.029946 -0.090268 0.002470 -0.001637 2 H -0.001477 0.002704 -0.000055 0.000026 3 H 0.001593 -0.000395 0.000054 0.001537 4 C 0.001051 0.001246 -0.000066 0.000337 5 H -0.000031 -0.000082 0.000001 -0.000012 6 H 0.000496 0.000365 0.000001 0.000022 7 C 0.000035 -0.008251 0.000148 -0.000752 8 H 0.000092 -0.000667 0.000296 -0.001373 9 C -0.000001 0.000239 -0.000001 0.000071 10 H 0.000000 -0.000004 0.000000 -0.000001 11 H 0.000000 0.000009 0.000000 0.000000 12 C 0.400334 0.520198 -0.049547 -0.054743 13 H 0.440352 -0.039669 -0.001310 0.001916 14 C -0.039669 5.248869 0.394429 0.402259 15 H -0.001310 0.394429 0.458660 -0.018301 16 H 0.001916 0.402259 -0.018301 0.461584 Mulliken atomic charges: 1 1 C -0.464651 2 H 0.222150 3 H 0.232980 4 C -0.448507 5 H 0.225879 6 H 0.230769 7 C -0.229963 8 H 0.254186 9 C -0.428676 10 H 0.202700 11 H 0.206900 12 C -0.221642 13 H 0.226565 14 C -0.430981 15 H 0.213220 16 H 0.209068 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009521 4 C 0.008142 7 C 0.024224 9 C -0.019075 12 C 0.004923 14 C -0.008693 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 724.0782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4173 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5895 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6555 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2377 XXXZ= -20.3991 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050747370D+02 E-N=-9.779556083592D+02 KE= 2.311595871299D+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 0.018445461 0.009698081 -0.018232628 2 1 0.000714215 -0.010920184 0.000695099 3 1 -0.008766497 -0.001196523 0.000606314 4 6 -0.015634101 0.020659534 -0.016729659 5 1 -0.000087427 -0.002539620 0.009531432 6 1 0.010915404 -0.001033554 -0.000496416 7 6 0.002794525 0.015387316 0.060928083 8 1 0.004958106 -0.002431217 0.003206485 9 6 0.001590192 -0.024412519 -0.047830603 10 1 -0.000898989 0.003639939 0.004742274 11 1 0.000069953 0.002552887 0.005074829 12 6 -0.044621232 0.026750749 -0.007414063 13 1 0.003465917 -0.002064805 0.001930743 14 6 0.034350332 -0.039945872 0.010922972 15 1 -0.003225660 0.004589357 -0.001386099 16 1 -0.004070199 0.001266433 -0.005548765 ------------------------------------------------------------------- Cartesian Forces: Max 0.060928083 RMS 0.017586738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041772602 RMS 0.011908209 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=-3.59502286D-02 EMin= 2.36824110D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347187 RMS(Int)= 0.01409456 Iteration 2 RMS(Cart)= 0.02373169 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120647 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R2 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R3 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R4 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R5 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R6 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R7 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R8 2.02201 -0.00504 0.00000 -0.01161 -0.01161 2.01040 R9 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R10 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R11 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R12 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R13 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R14 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R15 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 A1 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A2 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A3 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A4 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A5 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A6 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A7 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A8 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A9 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A10 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A11 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A12 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A13 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A14 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A15 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A16 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A17 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A18 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A19 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A20 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A23 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D2 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D3 3.14159 0.00540 0.00000 0.07064 0.07036 -3.07123 D4 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D5 3.14159 -0.00757 0.00000 -0.04995 -0.05099 3.09061 D6 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D7 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D8 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D9 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D10 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D11 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D12 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D13 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D14 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D15 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D16 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D17 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D18 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D19 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D20 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D21 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D22 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D23 -3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D24 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D25 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D26 -3.14159 0.00059 0.00000 0.01490 0.01517 -3.12643 D27 0.00000 -0.00209 0.00000 -0.02529 -0.02502 -0.02501 D28 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D29 -3.14159 -0.00476 0.00000 -0.07751 -0.07778 3.06382 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 0.972989 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483715 1.250397 -0.015847 2 1 0 -1.101863 0.241856 0.082691 3 1 0 -2.559918 1.214768 0.075967 4 6 0 -0.862611 2.064568 1.178535 5 1 0 -1.133659 1.555399 2.093361 6 1 0 0.215949 2.034692 1.081464 7 6 0 -1.292983 3.517036 1.365690 8 1 0 -1.516948 4.092721 0.499541 9 6 0 -1.374069 4.081798 2.554929 10 1 0 -1.148441 3.529614 3.446849 11 1 0 -1.667127 5.108432 2.658709 12 6 0 -1.118808 1.717071 -1.427085 13 1 0 -0.181815 1.371727 -1.820112 14 6 0 -1.891461 2.456139 -2.200112 15 1 0 -1.576854 2.735984 -3.186774 16 1 0 -2.865451 2.764288 -1.877144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082901 0.000000 3 H 1.080701 1.752863 0.000000 4 C 1.573274 2.140186 2.195146 0.000000 5 H 2.159705 2.401916 2.494018 1.081493 0.000000 6 H 2.169808 2.438942 3.064105 1.083332 1.753596 7 C 2.661330 3.522700 2.927276 1.526404 2.098311 8 H 2.888863 3.895538 3.090277 2.236648 3.020791 9 C 3.825931 4.575064 3.971316 2.495049 2.579444 10 H 4.159027 4.704156 4.325925 2.715384 2.393674 11 H 4.698013 5.535246 4.756916 3.478975 3.637066 12 C 1.530534 2.110917 2.142025 2.641145 3.524188 13 H 2.228236 2.396613 3.045509 3.152046 4.031751 14 C 2.528059 3.276843 2.677381 3.553465 4.451910 15 H 3.502916 4.139528 3.731754 4.474021 5.428631 16 H 2.768662 3.648816 2.511773 3.719966 4.497269 6 7 8 9 10 6 H 0.000000 7 C 2.134246 0.000000 8 H 2.752644 1.063856 0.000000 9 C 2.981594 1.319023 2.060378 0.000000 10 H 3.113101 2.086210 3.023163 1.073003 0.000000 11 H 3.934661 2.084328 2.390864 1.072674 1.839257 12 C 2.859244 3.327132 3.084495 4.638268 5.200137 13 H 3.002812 3.998297 3.816697 5.282702 5.773363 14 C 3.922695 3.768106 3.179117 5.051819 5.795912 15 H 4.682287 4.627694 3.928516 5.900804 6.694650 16 H 4.333670 3.681747 3.038392 4.858326 5.646127 11 12 13 14 15 11 H 0.000000 12 C 5.338136 0.000000 13 H 6.019049 1.073168 0.000000 14 C 5.540138 1.319387 2.059912 0.000000 15 H 6.309226 2.084345 2.382246 1.072750 0.000000 16 H 5.244517 2.085660 3.023968 1.071411 1.837502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760260 0.962992 0.399988 2 1 0 1.050310 2.001915 0.304151 3 1 0 0.758858 0.708001 1.450174 4 6 0 -0.697091 0.867109 -0.184930 5 1 0 -1.311873 1.570443 0.360040 6 1 0 -0.664774 1.178636 -1.222000 7 6 0 -1.423135 -0.473072 -0.103183 8 1 0 -0.848124 -1.364433 -0.184584 9 6 0 -2.731284 -0.559726 0.041937 10 1 0 -3.339374 0.320843 0.120425 11 1 0 -3.219121 -1.514119 0.084115 12 6 0 1.839813 0.143276 -0.310761 13 1 0 2.278056 0.582508 -1.186380 14 6 0 2.299002 -1.021213 0.106245 15 1 0 3.068609 -1.535688 -0.435800 16 1 0 1.942044 -1.464302 1.014086 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132894 1.7685478 1.5204080 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 214.3920702759 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) = -231.685713831 A.U. after 13 cycles Convg = 0.8218D-08 -V/T = 2.0021 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 0.004562873 0.006536002 -0.004442162 2 1 -0.002961604 -0.003040837 0.002519122 3 1 -0.001862982 0.001128148 0.002520572 4 6 -0.003070494 0.003799657 -0.005970390 5 1 0.003355411 -0.005489098 0.000662578 6 1 0.002062836 -0.000985769 -0.000571616 7 6 -0.000705544 -0.008777414 0.002612741 8 1 -0.000361623 0.002130516 -0.009133905 9 6 -0.000967857 -0.002056807 -0.007132010 10 1 -0.001049588 0.001750338 0.002833946 11 1 0.000930808 0.000228884 0.002724918 12 6 -0.003770174 0.004382460 0.007604926 13 1 0.004577980 0.001543919 0.003234514 14 6 0.003232578 -0.006148716 0.003993226 15 1 -0.002302584 0.001241022 -0.000633154 16 1 -0.001670036 0.003757696 -0.000823306 ------------------------------------------------------------------- Cartesian Forces: Max 0.009133905 RMS 0.003788014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020590604 RMS 0.005095265 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388403D-03 EMin= 2.36496661D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589723 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880256 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002684 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R2 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R3 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R4 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R5 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R6 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R7 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R8 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R9 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R10 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R11 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R12 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R13 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R14 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R15 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 A1 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A2 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A3 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A4 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A5 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A6 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A7 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A8 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A9 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A10 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A11 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A12 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A13 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A14 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A15 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A16 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A17 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A18 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A19 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A20 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A23 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04554 D2 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98914 D3 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D4 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D5 3.09061 0.00173 0.01557 -0.07397 -0.05847 3.03214 D6 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D7 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D8 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10927 D9 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D10 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D11 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D12 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D13 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D14 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D15 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D16 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D17 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D18 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D19 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D20 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D21 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D22 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D23 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D24 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D25 0.00597 -0.00058 -0.00182 -0.01519 -0.01706 -0.01109 D26 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11408 D27 -0.02501 0.00121 0.00764 -0.00086 0.00629 -0.01872 D28 -0.03759 0.00079 0.01148 0.03962 0.05160 0.01401 D29 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.514597 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449436 1.164039 0.004052 2 1 0 -1.024667 0.165533 0.075440 3 1 0 -2.524550 1.088217 0.127436 4 6 0 -0.850393 1.991926 1.182487 5 1 0 -1.133122 1.500207 2.108640 6 1 0 0.233697 1.957569 1.096016 7 6 0 -1.281203 3.442545 1.258898 8 1 0 -1.458755 3.942878 0.328553 9 6 0 -1.426714 4.097029 2.384903 10 1 0 -1.265820 3.627670 3.338340 11 1 0 -1.711637 5.131866 2.398364 12 6 0 -1.147753 1.721058 -1.371987 13 1 0 -0.226809 1.385469 -1.816039 14 6 0 -1.887633 2.589520 -2.017247 15 1 0 -1.601068 2.962190 -2.982363 16 1 0 -2.803912 2.968773 -1.604831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087446 0.000000 3 H 1.084824 1.761732 0.000000 4 C 1.559795 2.142811 2.175460 0.000000 5 H 2.154613 2.434548 2.455805 1.086041 0.000000 6 H 2.157548 2.415875 3.049893 1.088075 1.761472 7 C 2.606632 3.493593 2.892919 1.515167 2.125245 8 H 2.797738 3.810622 3.053762 2.214841 3.039965 9 C 3.777750 4.577327 3.918463 2.491868 2.627927 10 H 4.149779 4.763514 4.282888 2.737871 2.460867 11 H 4.641674 5.525611 4.708402 3.475532 3.688844 12 C 1.514849 2.128345 2.131744 2.585949 3.487658 13 H 2.203765 2.387994 3.024082 3.122147 4.029600 14 C 2.511904 3.316588 2.694298 3.416326 4.333455 15 H 3.489271 4.183740 3.746391 4.341762 5.317394 16 H 2.771313 3.721179 2.572020 3.541131 4.328752 6 7 8 9 10 6 H 0.000000 7 C 2.127582 0.000000 8 H 2.719346 1.071167 0.000000 9 C 2.999247 1.310500 2.062369 0.000000 10 H 3.172665 2.087723 3.032391 1.074814 0.000000 11 H 3.944185 2.082658 2.400367 1.073430 1.828910 12 C 2.838200 3.146885 2.815146 4.453906 5.082941 13 H 3.003236 3.846888 3.557711 5.142007 5.716173 14 C 3.819922 3.439263 2.741951 4.675891 5.490602 15 H 4.583535 4.280344 3.456033 5.488698 6.364474 16 H 4.188577 3.277812 2.548785 4.368938 5.218698 11 12 13 14 15 11 H 0.000000 12 C 5.115381 0.000000 13 H 5.831072 1.076076 0.000000 14 C 5.098247 1.310728 2.061203 0.000000 15 H 5.802753 2.083077 2.394774 1.073523 0.000000 16 H 4.679489 2.086593 3.031983 1.074005 1.828789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791729 1.036224 0.380602 2 1 0 1.123749 2.060348 0.227397 3 1 0 0.769180 0.839707 1.447240 4 6 0 -0.655564 0.942976 -0.193512 5 1 0 -1.273007 1.651320 0.351004 6 1 0 -0.620661 1.252827 -1.235953 7 6 0 -1.311045 -0.421018 -0.118716 8 1 0 -0.668853 -1.271586 -0.226069 9 6 0 -2.598268 -0.598164 0.051830 10 1 0 -3.273499 0.229460 0.171517 11 1 0 -3.029880 -1.580679 0.076870 12 6 0 1.788312 0.101419 -0.273409 13 1 0 2.282391 0.488711 -1.147382 14 6 0 2.047632 -1.123009 0.115870 15 1 0 2.750170 -1.741226 -0.410153 16 1 0 1.563627 -1.559447 0.969537 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028248 2.0011566 1.6448810 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 217.7265034658 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) = -231.687817221 A.U. after 11 cycles Convg = 0.7573D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004173717 0.001554795 -0.000308387 2 1 -0.003859798 0.000629896 -0.000033878 3 1 0.000575473 -0.000330277 0.001840208 4 6 0.002717269 0.000339423 -0.002755519 5 1 0.003482643 -0.000625555 -0.000550766 6 1 -0.000644236 -0.000585336 0.000727769 7 6 -0.002199506 -0.007480743 -0.006657252 8 1 0.002044901 0.000331569 -0.002310340 9 6 -0.001775339 0.003829266 0.006034844 10 1 -0.000282534 0.000928414 0.000694532 11 1 0.000066508 0.000043583 0.001104201 12 6 0.010986104 -0.002372264 0.007597255 13 1 0.000378587 -0.000213205 -0.000225801 14 6 -0.004769122 0.004117331 -0.003785805 15 1 -0.000959987 0.000409453 -0.000036721 16 1 -0.001587246 -0.000576350 -0.001334340 ------------------------------------------------------------------- Cartesian Forces: Max 0.010986104 RMS 0.003175168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009349686 RMS 0.002346523 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80935102D-03 EMin= 2.32084426D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059509 RMS(Int)= 0.01152108 Iteration 2 RMS(Cart)= 0.02190838 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031993 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R2 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R3 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R4 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R5 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R6 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R7 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R8 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R9 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R10 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R11 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R12 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R13 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R14 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R15 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 A1 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A2 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A3 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A4 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A5 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A6 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A7 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A8 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A9 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A10 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A11 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A12 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A13 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A14 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A15 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A16 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A17 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A18 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A19 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A20 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A23 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 -1.04554 0.00061 0.00959 0.05308 0.06271 -0.98283 D2 0.98914 0.00028 0.00953 0.04935 0.05894 1.04807 D3 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D4 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D5 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D6 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D7 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D8 -1.10927 0.00078 0.01492 0.04577 0.06074 -1.04854 D9 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D10 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D11 2.63633 -0.00186 -0.02435 -0.22306 -0.24724 2.38909 D12 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D13 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D14 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33648 D15 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D16 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D17 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D18 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D19 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D20 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D21 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D22 -0.02336 -0.00026 0.00160 -0.01666 -0.01513 -0.03849 D23 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D24 3.13249 0.00018 0.00245 0.00552 0.00804 3.14052 D25 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D26 3.11408 0.00083 0.00652 0.02716 0.03378 -3.13533 D27 -0.01872 -0.00090 -0.00096 -0.00385 -0.00471 -0.02343 D28 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D29 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.336946 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484602 1.213241 0.024822 2 1 0 -1.151053 0.183125 0.073849 3 1 0 -2.558403 1.218231 0.170591 4 6 0 -0.798444 1.974860 1.183666 5 1 0 -1.044450 1.471273 2.111431 6 1 0 0.278159 1.910719 1.054436 7 6 0 -1.211945 3.427568 1.256011 8 1 0 -1.280450 3.947027 0.316446 9 6 0 -1.444525 4.072321 2.386731 10 1 0 -1.386474 3.586407 3.343822 11 1 0 -1.700859 5.114432 2.398221 12 6 0 -1.127573 1.794095 -1.324660 13 1 0 -0.148562 1.547085 -1.698829 14 6 0 -1.933785 2.550251 -2.050483 15 1 0 -1.635906 2.935040 -3.006991 16 1 0 -2.930903 2.790816 -1.728400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083881 0.000000 3 H 1.083661 1.749696 0.000000 4 C 1.547190 2.136900 2.167087 0.000000 5 H 2.148082 2.412971 2.474459 1.083913 0.000000 6 H 2.157292 2.447198 3.050706 1.086226 1.749185 7 C 2.548217 3.453639 2.805755 1.512143 2.141703 8 H 2.756866 3.773931 3.016748 2.207679 3.067088 9 C 3.708714 4.534467 3.781248 2.502824 2.645997 10 H 4.081337 4.725513 4.129295 2.758466 2.471753 11 H 4.571551 5.479304 4.569256 3.485169 3.712914 12 C 1.511940 2.133449 2.148179 2.536277 3.452224 13 H 2.206225 2.451074 3.067607 2.985652 3.914901 14 C 2.509233 3.275476 2.664131 3.475600 4.390518 15 H 3.489895 4.159290 3.727662 4.380057 5.356369 16 H 2.766643 3.635385 2.493581 3.700445 4.477076 6 7 8 9 10 6 H 0.000000 7 C 2.135854 0.000000 8 H 2.668416 1.075785 0.000000 9 C 3.068415 1.322243 2.080553 0.000000 10 H 3.289411 2.101106 3.050622 1.074944 0.000000 11 H 3.998255 2.095039 2.423502 1.073236 1.824242 12 C 2.765823 3.055359 2.711405 4.366371 5.007408 13 H 2.809766 3.660339 3.332001 4.974750 5.578494 14 C 3.865517 3.496233 2.824922 4.716455 5.520118 15 H 4.605221 4.312252 3.492234 5.515639 6.389000 16 H 4.337836 3.502424 2.870925 4.559153 5.361498 11 12 13 14 15 11 H 0.000000 12 C 5.021268 0.000000 13 H 5.649903 1.076791 0.000000 14 C 5.140063 1.322335 2.077745 0.000000 15 H 5.828403 2.095327 2.418657 1.073174 0.000000 16 H 4.892974 2.099633 3.047813 1.075106 1.825544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736495 1.003666 0.419859 2 1 0 1.079792 2.030582 0.370975 3 1 0 0.675465 0.727037 1.465839 4 6 0 -0.674446 0.959396 -0.213452 5 1 0 -1.304657 1.664815 0.315779 6 1 0 -0.605118 1.295013 -1.244201 7 6 0 -1.291863 -0.420359 -0.172868 8 1 0 -0.635456 -1.239235 -0.409269 9 6 0 -2.566929 -0.649846 0.091463 10 1 0 -3.252027 0.142635 0.332543 11 1 0 -2.975681 -1.642057 0.074927 12 6 0 1.713754 0.111052 -0.311009 13 1 0 2.086762 0.489682 -1.247483 14 6 0 2.131262 -1.062407 0.133120 15 1 0 2.831586 -1.657791 -0.420745 16 1 0 1.809699 -1.459693 1.078960 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040237 2.0057492 1.6683094 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 218.0782778527 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) = -231.690790980 A.U. after 13 cycles Convg = 0.2554D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873252 -0.000066865 -0.002033742 2 1 -0.000943179 -0.002002420 -0.001708471 3 1 -0.000045313 0.001729722 -0.000306917 4 6 -0.001550149 0.001710068 0.000170731 5 1 0.001188571 0.001382699 0.001727493 6 1 0.000632188 0.000503661 -0.001029675 7 6 0.001088672 0.003260887 0.009216307 8 1 0.000746572 -0.000919258 0.001517824 9 6 -0.000153893 -0.003143175 -0.006708415 10 1 0.000258654 -0.000052961 -0.000236358 11 1 -0.000650620 0.000105838 -0.000040729 12 6 -0.006993330 0.000550594 -0.004224279 13 1 0.000645681 0.001886537 0.001268894 14 6 0.003896935 -0.005916856 0.001807370 15 1 0.000240572 0.000733138 0.000045086 16 1 0.000765388 0.000238392 0.000534881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009216307 RMS 0.002552570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007384549 RMS 0.001791553 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29080699D-03 EMin= 2.19919534D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671517 RMS(Int)= 0.00315074 Iteration 2 RMS(Cart)= 0.00497796 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R2 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R3 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R4 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R5 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R6 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R7 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R8 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R9 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R10 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R11 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R12 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R13 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R14 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R15 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 A1 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A2 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A3 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A4 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A5 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A6 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A7 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A8 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A9 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A10 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A11 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A12 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A13 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A14 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A15 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A16 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A17 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A18 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A19 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A20 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A23 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 -0.98283 -0.00008 0.01176 0.07082 0.08256 -0.90028 D2 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D3 -3.11205 0.00072 0.01055 0.07690 0.08745 -3.02460 D4 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D5 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10065 D6 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D7 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D8 -1.04854 0.00066 0.01139 0.07649 0.08792 -0.96062 D9 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D10 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D11 2.38909 -0.00152 -0.04638 -0.10530 -0.15166 2.23743 D12 -2.80567 -0.00062 -0.03784 -0.16000 -0.19787 -3.00354 D13 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D14 1.33648 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D15 -1.81935 -0.00032 -0.04733 -0.08869 -0.13601 -1.95537 D16 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D17 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D18 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D19 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D20 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25296 D21 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D22 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D23 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D24 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D25 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D26 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D27 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D28 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D29 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.285374 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517018 1.264074 0.039731 2 1 0 -1.277792 0.207388 0.089235 3 1 0 -2.581454 1.369244 0.207722 4 6 0 -0.743471 1.993178 1.169078 5 1 0 -0.932616 1.487965 2.108831 6 1 0 0.321430 1.918077 0.970074 7 6 0 -1.136491 3.447506 1.284674 8 1 0 -1.138228 4.005778 0.365957 9 6 0 -1.471960 4.037347 2.416636 10 1 0 -1.497134 3.505290 3.349868 11 1 0 -1.742507 5.075409 2.452172 12 6 0 -1.142958 1.792329 -1.324587 13 1 0 -0.129157 1.611672 -1.637824 14 6 0 -1.958398 2.475039 -2.106541 15 1 0 -1.640039 2.860776 -3.056172 16 1 0 -2.971982 2.685419 -1.818191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084558 0.000000 3 H 1.082730 1.750281 0.000000 4 C 1.550933 2.154207 2.166029 0.000000 5 H 2.161673 2.416153 2.519321 1.083583 0.000000 6 H 2.161747 2.501969 3.051087 1.085936 1.747683 7 C 2.542058 3.456502 2.750803 1.510926 2.135557 8 H 2.786906 3.811013 3.009858 2.202588 3.069083 9 C 3.652773 4.485877 3.637177 2.503143 2.623925 10 H 3.997556 4.642844 3.951142 2.758684 2.434842 11 H 4.516303 5.431120 4.413281 3.484903 3.693719 12 C 1.510078 2.128171 2.143884 2.533436 3.453294 13 H 2.204807 2.504817 3.078729 2.898556 3.833833 14 C 2.503545 3.229071 2.639468 3.526744 4.449259 15 H 3.485571 4.131014 3.709978 4.405599 5.390948 16 H 2.754817 3.556570 2.447275 3.790678 4.584148 6 7 8 9 10 6 H 0.000000 7 C 2.136273 0.000000 8 H 2.618025 1.075040 0.000000 9 C 3.130510 1.319769 2.077898 0.000000 10 H 3.389667 2.097243 3.046806 1.074541 0.000000 11 H 4.052801 2.092935 2.421066 1.073327 1.825196 12 C 2.725016 3.089967 2.785196 4.375512 4.991012 13 H 2.664215 3.595275 3.281022 4.911788 5.507651 14 C 3.869546 3.622370 3.021438 4.810048 5.571946 15 H 4.576757 4.409168 3.643324 5.600376 6.439967 16 H 4.382899 3.684776 3.142690 4.691646 5.436561 11 12 13 14 15 11 H 0.000000 12 C 5.040038 0.000000 13 H 5.597181 1.076358 0.000000 14 C 5.252657 1.320034 2.076349 0.000000 15 H 5.937757 2.094530 2.419657 1.073287 0.000000 16 H 5.045757 2.094418 3.044195 1.074596 1.826861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694489 0.950893 0.458833 2 1 0 1.041357 1.976308 0.525704 3 1 0 0.583256 0.574126 1.467783 4 6 0 -0.686694 0.947762 -0.246658 5 1 0 -1.337738 1.657467 0.249943 6 1 0 -0.558732 1.287442 -1.270132 7 6 0 -1.327696 -0.420448 -0.242773 8 1 0 -0.701563 -1.231007 -0.569368 9 6 0 -2.569706 -0.656462 0.136039 10 1 0 -3.217240 0.127362 0.483832 11 1 0 -2.984910 -1.646102 0.120255 12 6 0 1.711672 0.133401 -0.301025 13 1 0 1.989576 0.510160 -1.270235 14 6 0 2.227979 -1.001107 0.133496 15 1 0 2.924395 -1.567382 -0.454961 16 1 0 1.961333 -1.412607 1.089700 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090067 1.9456094 1.6547397 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 217.7451580130 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) = -231.692274824 A.U. after 13 cycles Convg = 0.1649D-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 0.001566737 -0.000728610 -0.001498749 2 1 0.000060696 -0.001429245 0.000262346 3 1 -0.000597247 0.000749539 -0.000246912 4 6 -0.000735484 0.001087542 0.000394162 5 1 0.000310624 0.000170569 0.000960861 6 1 0.000842004 0.000032446 -0.000994870 7 6 -0.001240857 0.000608078 0.004805221 8 1 0.000983616 -0.000056206 0.000441297 9 6 -0.000032199 -0.001772555 -0.004585141 10 1 0.000442208 0.000118667 0.000181295 11 1 0.000007155 0.000133102 0.000182921 12 6 -0.004972064 0.004293123 -0.001226635 13 1 0.000195146 -0.000686855 0.000224626 14 6 0.003654215 -0.001443473 0.002116819 15 1 -0.000449706 -0.000635526 -0.000573764 16 1 -0.000034844 -0.000440597 -0.000443477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972064 RMS 0.001645967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004405995 RMS 0.000960530 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 Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24450369D-04 EMin= 1.99141065D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221953 RMS(Int)= 0.00328482 Iteration 2 RMS(Cart)= 0.00487256 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R2 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R3 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R4 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R5 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R6 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R7 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R8 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R9 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R10 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R11 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R12 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R13 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R14 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R15 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 A1 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A2 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A3 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A4 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A5 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A6 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A7 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A8 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A9 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A10 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A11 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A12 1.91311 0.00006 0.00077 0.00021 0.00094 1.91406 A13 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A14 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A15 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A16 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A17 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A18 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A19 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A20 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18184 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A23 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D2 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D3 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D4 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D5 -3.10065 0.00020 0.03211 0.01482 0.04691 -3.05374 D6 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D7 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D8 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D9 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D10 -0.93978 0.00006 -0.06569 0.01581 -0.04993 -0.98971 D11 2.23743 -0.00070 -0.04944 -0.04670 -0.09610 2.14133 D12 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D13 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D14 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D15 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04088 D16 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D17 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D18 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D19 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D20 1.25296 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D21 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D22 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D23 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D24 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D25 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D26 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D27 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D28 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D29 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.365440 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522713 1.301405 0.054156 2 1 0 -1.331325 0.231764 0.096791 3 1 0 -2.577939 1.458720 0.244520 4 6 0 -0.695365 2.001293 1.167724 5 1 0 -0.852114 1.491700 2.112601 6 1 0 0.360846 1.915680 0.921709 7 6 0 -1.066831 3.455344 1.310451 8 1 0 -0.944846 4.050022 0.423469 9 6 0 -1.521812 4.006781 2.412303 10 1 0 -1.656234 3.442985 3.317301 11 1 0 -1.771961 5.049729 2.460982 12 6 0 -1.162084 1.819598 -1.315299 13 1 0 -0.148410 1.630679 -1.625808 14 6 0 -1.983954 2.452200 -2.122726 15 1 0 -1.679579 2.784982 -3.097028 16 1 0 -3.005455 2.643609 -1.850483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087464 0.000000 3 H 1.083738 1.755361 0.000000 4 C 1.553828 2.163926 2.165820 0.000000 5 H 2.173272 2.424988 2.543479 1.084919 0.000000 6 H 2.162817 2.525768 3.050222 1.087858 1.751929 7 C 2.534869 3.454619 2.721427 1.507522 2.132005 8 H 2.832882 3.851646 3.068202 2.193957 3.067047 9 C 3.588860 4.432678 3.508176 2.500795 2.619914 10 H 3.905420 4.559516 3.772112 2.760874 2.430108 11 H 4.461487 5.384825 4.296237 3.482031 3.691485 12 C 1.507973 2.131632 2.137268 2.533030 3.457469 13 H 2.195315 2.514677 3.070881 2.870598 3.806602 14 C 2.505173 3.206637 2.635086 3.562421 4.487941 15 H 3.486484 4.103740 3.705667 4.446454 5.431161 16 H 2.761827 3.523008 2.444539 3.854693 4.655084 6 7 8 9 10 6 H 0.000000 7 C 2.135403 0.000000 8 H 2.551174 1.074830 0.000000 9 C 3.184175 1.313456 2.071285 0.000000 10 H 3.484269 2.091649 3.041189 1.074689 0.000000 11 H 4.091514 2.088778 2.415573 1.073632 1.824364 12 C 2.707905 3.095045 2.836424 4.336841 4.933614 13 H 2.613506 3.576942 3.269108 4.882462 5.476524 14 C 3.880016 3.692441 3.180549 4.816304 5.539219 15 H 4.590127 4.500080 3.812356 5.645388 6.448033 16 H 4.421189 3.795877 3.375643 4.714953 5.400499 11 12 13 14 15 11 H 0.000000 12 C 5.006595 0.000000 13 H 5.570249 1.076866 0.000000 14 C 5.272805 1.314380 2.071484 0.000000 15 H 6.002424 2.091489 2.416895 1.073616 0.000000 16 H 5.089170 2.088883 3.039607 1.074345 1.825324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661918 0.916371 0.483364 2 1 0 1.012659 1.935874 0.625393 3 1 0 0.516260 0.474914 1.462337 4 6 0 -0.699822 0.956535 -0.263920 5 1 0 -1.363398 1.661322 0.225968 6 1 0 -0.530214 1.317022 -1.276203 7 6 0 -1.352046 -0.401753 -0.311656 8 1 0 -0.771168 -1.174192 -0.781953 9 6 0 -2.537913 -0.680114 0.179670 10 1 0 -3.146061 0.066844 0.656291 11 1 0 -2.957653 -1.666440 0.119140 12 6 0 1.696059 0.134670 -0.287011 13 1 0 1.967918 0.549802 -1.242730 14 6 0 2.269257 -0.972336 0.129616 15 1 0 3.014577 -1.480385 -0.452652 16 1 0 2.032366 -1.404999 1.084029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241869 1.9333991 1.6618954 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 217.8193589567 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) = -231.692592715 A.U. after 12 cycles Convg = 0.8437D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530968 0.001118815 0.001281156 2 1 0.000293363 0.000813495 -0.000236724 3 1 -0.000020566 -0.000366375 0.000364862 4 6 0.000356642 -0.001028850 0.001018075 5 1 -0.000143925 -0.000368877 -0.000574267 6 1 -0.000444616 0.000028170 0.000097891 7 6 0.001812433 -0.000930492 -0.003749565 8 1 -0.000251405 0.000363111 -0.000160298 9 6 -0.000746406 0.001599349 0.003267190 10 1 -0.000223098 -0.000052667 0.000111154 11 1 -0.000336165 -0.000177226 -0.000043729 12 6 0.001759549 -0.002888365 0.000259225 13 1 0.000464565 0.000519315 0.000039178 14 6 -0.002224079 -0.000014442 -0.002223891 15 1 0.000293412 0.000746230 0.000515253 16 1 -0.000058737 0.000638810 0.000034490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003749565 RMS 0.001143838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824622 RMS 0.000693582 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 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76910736D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928860 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010795 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R2 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R3 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R4 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R5 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R6 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R7 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R8 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R9 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R10 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R11 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R12 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R13 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R14 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R15 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 A1 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A2 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A3 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A4 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A5 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A6 1.94842 0.00095 0.00029 0.00356 0.00384 1.95226 A7 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A8 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A9 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A10 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A11 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A12 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A13 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A14 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A15 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A16 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A17 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A18 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A19 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A20 2.18184 0.00005 -0.00297 0.00403 0.00109 2.18293 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A23 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D2 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D3 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D4 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D5 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D6 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D7 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D8 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D9 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D10 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D11 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D12 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D13 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D14 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D15 -2.04088 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D16 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D17 2.11397 -0.00022 0.03676 -0.04444 -0.00768 2.10629 D18 3.14037 0.00032 0.03792 -0.03642 0.00151 -3.14130 D19 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D20 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D21 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D22 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D23 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D24 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D25 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D26 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D27 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D28 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D29 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.031808 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.411993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523360 1.301619 0.056571 2 1 0 -1.324683 0.233995 0.097736 3 1 0 -2.578949 1.451504 0.251271 4 6 0 -0.694089 1.998102 1.170064 5 1 0 -0.857401 1.487995 2.113184 6 1 0 0.361492 1.905307 0.926001 7 6 0 -1.056986 3.455854 1.308534 8 1 0 -0.929337 4.050764 0.422131 9 6 0 -1.519560 4.009186 2.409660 10 1 0 -1.665182 3.444614 3.312624 11 1 0 -1.772897 5.051371 2.455288 12 6 0 -1.166047 1.817791 -1.316406 13 1 0 -0.146716 1.647511 -1.620409 14 6 0 -1.991614 2.446365 -2.126816 15 1 0 -1.680341 2.798118 -3.092026 16 1 0 -3.014104 2.636396 -1.856747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086733 0.000000 3 H 1.083809 1.754731 0.000000 4 C 1.553269 2.158613 2.166943 0.000000 5 H 2.169768 2.419276 2.536094 1.084599 0.000000 6 H 2.161715 2.514457 3.050801 1.087396 1.751928 7 C 2.534885 3.452255 2.729760 1.508611 2.135360 8 H 2.836247 3.850878 3.083272 2.197310 3.071257 9 C 3.587194 4.431144 3.510368 2.502491 2.623500 10 H 3.900567 4.556261 3.765546 2.761518 2.433007 11 H 4.458335 5.382013 4.297261 3.483975 3.694972 12 C 1.509692 2.129172 2.141977 2.537280 3.459207 13 H 2.197055 2.517470 3.075282 2.865182 3.803976 14 C 2.509359 3.207493 2.643863 3.571264 4.492495 15 H 3.489672 4.108016 3.714633 4.447261 5.430273 16 H 2.768526 3.527843 2.457045 3.866714 4.661603 6 7 8 9 10 6 H 0.000000 7 C 2.136026 0.000000 8 H 2.554038 1.075138 0.000000 9 C 3.188402 1.316294 2.073732 0.000000 10 H 3.488960 2.094375 3.043655 1.074845 0.000000 11 H 4.097811 2.091232 2.417961 1.073504 1.824362 12 C 2.714668 3.096037 2.839843 4.337136 4.931896 13 H 2.609394 3.560533 3.249629 4.868640 5.465357 14 C 3.892241 3.700570 3.193690 4.821292 5.539906 15 H 4.594642 4.492895 3.805578 5.635697 6.437214 16 H 4.435406 3.810619 3.397054 4.724452 5.403258 11 12 13 14 15 11 H 0.000000 12 C 5.004996 0.000000 13 H 5.553560 1.077242 0.000000 14 C 5.275374 1.316598 2.073226 0.000000 15 H 5.988189 2.092455 2.416932 1.073429 0.000000 16 H 5.095718 2.092223 3.042312 1.074492 1.825100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659087 0.917000 0.482476 2 1 0 1.009177 1.937160 0.615513 3 1 0 0.514805 0.483755 1.465391 4 6 0 -0.703111 0.959189 -0.262696 5 1 0 -1.363869 1.661238 0.234175 6 1 0 -0.535037 1.326031 -1.272453 7 6 0 -1.352452 -0.401390 -0.318274 8 1 0 -0.773020 -1.171607 -0.794664 9 6 0 -2.536392 -0.685087 0.182158 10 1 0 -3.141029 0.057708 0.669971 11 1 0 -2.952002 -1.673258 0.125618 12 6 0 1.696554 0.135286 -0.286781 13 1 0 1.952407 0.537892 -1.252647 14 6 0 2.276242 -0.969714 0.133182 15 1 0 3.004575 -1.488682 -0.460496 16 1 0 2.044420 -1.401937 1.089203 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973975 1.9310185 1.6600095 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 217.6503345419 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) = -231.692658896 A.U. after 10 cycles Convg = 0.3850D-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 -0.000164795 -0.000094084 -0.000108483 2 1 -0.000059052 -0.000001218 -0.000102624 3 1 0.000138382 -0.000014944 0.000006647 4 6 0.000192276 0.000236431 0.000008458 5 1 -0.000080983 0.000055509 -0.000210180 6 1 -0.000127572 -0.000050553 0.000084818 7 6 0.000104745 -0.000045259 -0.000041396 8 1 -0.000070540 0.000018925 0.000054229 9 6 -0.000151233 -0.000053716 0.000001768 10 1 0.000057747 -0.000006642 -0.000026427 11 1 0.000061647 0.000001023 0.000001152 12 6 0.000053825 0.000103485 0.000143722 13 1 -0.000004072 -0.000052087 -0.000083198 14 6 0.000058682 0.000199600 0.000389776 15 1 0.000014205 -0.000203304 -0.000071506 16 1 -0.000023264 -0.000093168 -0.000046757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389776 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293995 RMS 0.000089678 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 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46283320D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346745 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R2 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R3 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R4 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R5 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R6 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R7 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R8 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R9 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R10 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R11 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R12 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R13 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R14 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R15 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 A1 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A2 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A3 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A4 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A5 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A6 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A7 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A8 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A9 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A10 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A11 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A12 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A13 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A14 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A15 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A16 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A17 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A18 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A19 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A20 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A23 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D2 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D3 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D4 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D5 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D6 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D7 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D8 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D9 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D10 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D11 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D12 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D13 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D14 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D15 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D16 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D17 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D18 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D19 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D20 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D21 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D22 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D23 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D24 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D25 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D26 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D27 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D28 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D29 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.014316 0.001800 NO RMS Displacement 0.003466 0.001200 NO Predicted change in Energy=-2.656416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523406 1.302571 0.055737 2 1 0 -1.325497 0.234869 0.096999 3 1 0 -2.578886 1.453054 0.249555 4 6 0 -0.695067 1.999591 1.169469 5 1 0 -0.860140 1.488857 2.111645 6 1 0 0.360665 1.906636 0.927065 7 6 0 -1.058928 3.456975 1.309018 8 1 0 -0.936912 4.052309 0.422165 9 6 0 -1.518244 4.009038 2.412243 10 1 0 -1.658391 3.443815 3.315627 11 1 0 -1.772381 5.050928 2.459519 12 6 0 -1.164745 1.817530 -1.316904 13 1 0 -0.146114 1.644505 -1.621812 14 6 0 -1.989981 2.446188 -2.127381 15 1 0 -1.679262 2.792944 -3.094566 16 1 0 -3.012486 2.636681 -1.857719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086673 0.000000 3 H 1.083628 1.754489 0.000000 4 C 1.553185 2.159139 2.166500 0.000000 5 H 2.168267 2.418231 2.534315 1.084340 0.000000 6 H 2.161904 2.515345 3.050528 1.087185 1.751609 7 C 2.535332 3.452827 2.729182 1.508587 2.134763 8 H 2.835366 3.850919 3.079285 2.197863 3.071078 9 C 3.588608 4.431913 3.512155 2.501995 2.621978 10 H 3.902566 4.557161 3.769779 2.760392 2.430768 11 H 4.459858 5.382901 4.298731 3.483602 3.693446 12 C 1.509292 2.128327 2.141595 2.536887 3.457710 13 H 2.197276 2.516412 3.075231 2.866825 3.804309 14 C 2.508297 3.206141 2.642526 3.570080 4.490252 15 H 3.488540 4.105482 3.713188 4.447476 5.429202 16 H 2.767404 3.526409 2.455521 3.865254 4.658964 6 7 8 9 10 6 H 0.000000 7 C 2.136512 0.000000 8 H 2.557839 1.075090 0.000000 9 C 3.186871 1.316377 2.073699 0.000000 10 H 3.484929 2.094279 3.043504 1.074812 0.000000 11 H 4.096934 2.091256 2.417862 1.073478 1.824480 12 C 2.714814 3.097490 2.840864 4.339839 4.934453 13 H 2.611956 3.564834 3.255876 4.873126 5.468345 14 C 3.891824 3.700998 3.191984 4.824232 5.543603 15 H 4.595689 4.496366 3.808475 5.641786 6.443185 16 H 4.434652 3.810183 3.392622 4.727441 5.408192 11 12 13 14 15 11 H 0.000000 12 C 5.008538 0.000000 13 H 5.559292 1.077272 0.000000 14 C 5.279362 1.316472 2.073195 0.000000 15 H 5.996251 2.091947 2.416290 1.073421 0.000000 16 H 5.099509 2.092280 3.042393 1.074487 1.825293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659740 0.916076 0.482235 2 1 0 1.010017 1.936031 0.615864 3 1 0 0.515640 0.482348 1.464765 4 6 0 -0.702563 0.957642 -0.262602 5 1 0 -1.362062 1.659598 0.235508 6 1 0 -0.535581 1.324914 -1.272156 7 6 0 -1.352952 -0.402466 -0.316780 8 1 0 -0.772798 -1.175408 -0.787738 9 6 0 -2.538840 -0.682838 0.181127 10 1 0 -3.144080 0.062825 0.663714 11 1 0 -2.955983 -1.670409 0.125900 12 6 0 1.697309 0.135573 -0.287329 13 1 0 1.955482 0.539734 -1.251962 14 6 0 2.276630 -0.969419 0.132762 15 1 0 3.008798 -1.485158 -0.458995 16 1 0 2.044622 -1.401880 1.088624 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122854 1.9291348 1.6589943 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 217.6529836827 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) = -231.692661028 A.U. after 9 cycles Convg = 0.6095D-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 0.000051904 0.000058868 -0.000079830 2 1 -0.000006609 -0.000024453 0.000017112 3 1 0.000006282 0.000001572 0.000002835 4 6 0.000031679 0.000040426 0.000054761 5 1 0.000024490 0.000034898 0.000043453 6 1 -0.000010593 -0.000013166 0.000004246 7 6 -0.000165259 -0.000082722 0.000020198 8 1 0.000049929 0.000001820 0.000017489 9 6 0.000078035 -0.000029791 -0.000069501 10 1 -0.000003560 0.000002936 -0.000008306 11 1 -0.000002497 0.000003050 0.000005157 12 6 -0.000050392 0.000018604 0.000041112 13 1 -0.000021364 -0.000004575 -0.000007330 14 6 -0.000005214 -0.000063278 -0.000031052 15 1 0.000002478 0.000046773 -0.000009320 16 1 0.000020690 0.000009038 -0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165259 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095985 RMS 0.000027948 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 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28564338D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103502 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R2 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R3 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R4 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R5 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R6 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R7 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R8 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R9 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R10 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R11 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R12 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R13 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R14 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R15 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 A1 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A2 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A3 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A4 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A5 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A6 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A7 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A8 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A9 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A10 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A11 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A12 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A13 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A14 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A15 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A16 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A17 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A18 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A19 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A20 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A23 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D2 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D3 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D4 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D5 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D6 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D7 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D8 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D9 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D10 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D11 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D12 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D13 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D14 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D15 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D16 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D17 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D18 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D19 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D20 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D21 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D22 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D23 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D24 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D25 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D26 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D27 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D28 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D29 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004163 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338729D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522973 1.302204 0.055741 2 1 0 -1.324717 0.234529 0.096677 3 1 0 -2.578473 1.452186 0.249765 4 6 0 -0.694972 1.999302 1.169775 5 1 0 -0.860427 1.489110 2.112186 6 1 0 0.360843 1.906133 0.927897 7 6 0 -1.058861 3.456589 1.308628 8 1 0 -0.934710 4.051950 0.422111 9 6 0 -1.518655 4.009068 2.411351 10 1 0 -1.660120 3.443989 3.314608 11 1 0 -1.771969 5.051173 2.458396 12 6 0 -1.164935 1.817757 -1.316799 13 1 0 -0.146387 1.645089 -1.622129 14 6 0 -1.990507 2.446451 -2.126887 15 1 0 -1.679985 2.794213 -3.093805 16 1 0 -3.012929 2.636748 -1.856852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086698 0.000000 3 H 1.083614 1.754432 0.000000 4 C 1.553256 2.159292 2.166410 0.000000 5 H 2.168610 2.419053 2.534099 1.084347 0.000000 6 H 2.161979 2.515214 3.050494 1.087167 1.751556 7 C 2.535054 3.452705 2.729110 1.508436 2.134491 8 H 2.835733 3.851066 3.080654 2.197689 3.070833 9 C 3.588318 4.431982 3.511881 2.501823 2.621631 10 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 H 4.459767 5.383105 4.298977 3.483444 3.693110 12 C 1.509255 2.128392 2.141461 2.537100 3.458131 13 H 2.197227 2.516433 3.075101 2.867254 3.805166 14 C 2.508337 3.206261 2.642488 3.570202 4.490359 15 H 3.488607 4.105773 3.713190 4.447500 5.429301 16 H 2.767487 3.526612 2.455560 3.865196 4.658712 6 7 8 9 10 6 H 0.000000 7 C 2.136452 0.000000 8 H 2.557109 1.075073 0.000000 9 C 3.186767 1.316298 2.073622 0.000000 10 H 3.485065 2.094188 3.043415 1.074802 0.000000 11 H 4.096656 2.091217 2.417832 1.073483 1.824459 12 C 2.715598 3.096755 2.840498 4.338901 4.933535 13 H 2.613056 3.564194 3.254743 4.872420 5.467980 14 C 3.892621 3.700150 3.192135 4.822864 5.542031 15 H 4.596493 4.495104 3.807755 5.639915 6.441301 16 H 4.435196 3.809303 3.393444 4.725851 5.406082 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.994103 2.092007 2.416245 1.073449 0.000000 16 H 5.098117 2.092245 3.042294 1.074467 1.825265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659780 0.916492 0.481948 2 1 0 1.010301 1.936428 0.615276 3 1 0 0.515741 0.483149 1.464641 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 -1.352524 -0.402242 -0.316850 8 1 0 -0.772882 -1.174290 -0.789860 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 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 217.6622608524 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) = -231.692661204 A.U. after 8 cycles Convg = 0.4627D-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 0.000007226 -0.000001457 -0.000015028 2 1 0.000002581 -0.000006786 0.000012290 3 1 -0.000009359 0.000002515 0.000005931 4 6 -0.000022480 -0.000012069 -0.000002367 5 1 0.000000512 -0.000014666 0.000006354 6 1 0.000000187 0.000006102 -0.000005143 7 6 0.000058168 0.000005865 -0.000003468 8 1 -0.000020782 0.000001299 -0.000006265 9 6 -0.000000992 0.000010961 0.000003924 10 1 -0.000007288 -0.000000877 0.000001260 11 1 -0.000010185 -0.000002553 0.000000187 12 6 0.000008444 -0.000001035 0.000021029 13 1 -0.000000682 0.000001948 -0.000002697 14 6 -0.000001575 0.000012901 -0.000010387 15 1 -0.000004528 -0.000002210 -0.000003991 16 1 0.000000752 0.000000062 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058168 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018339 RMS 0.000006658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01413607D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032595 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R2 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R3 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R4 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R5 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R6 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R7 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R8 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R9 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R10 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R14 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R15 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 A1 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A2 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A3 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A4 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A5 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A6 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A7 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A8 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A9 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A10 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A11 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A12 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A13 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A14 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A15 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A16 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A17 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A18 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A19 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A20 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A23 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D2 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D3 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D4 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D5 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D6 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D7 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D8 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D9 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D10 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D11 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D12 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D13 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D14 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D15 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D16 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D17 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D18 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D19 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D20 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D21 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D22 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D23 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D24 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D25 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D26 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D27 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D28 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D29 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4616 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.0621 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1902 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.2812 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.8692 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3199 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6429 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.7776 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5313 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7393 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7278 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5465 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.5323 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9151 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.961 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7757 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2632 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.2967 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.0279 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7806 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2862 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.7887 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -171.9858 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0258 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.8993 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -54.6738 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -170.6183 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -53.5434 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 67.6822 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -57.5227 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 122.8064 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -175.8111 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 4.518 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 62.4583 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -117.2126 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -58.2145 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 120.8859 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -179.672 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -0.5717 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 62.3806 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -118.5191 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 0.6333 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.4649 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) 179.6968 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.4014 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 179.8457 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -0.3356 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1881 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522973 1.302204 0.055741 2 1 0 -1.324717 0.234529 0.096677 3 1 0 -2.578473 1.452186 0.249765 4 6 0 -0.694972 1.999302 1.169775 5 1 0 -0.860427 1.489110 2.112186 6 1 0 0.360843 1.906133 0.927897 7 6 0 -1.058861 3.456589 1.308628 8 1 0 -0.934710 4.051950 0.422111 9 6 0 -1.518655 4.009068 2.411351 10 1 0 -1.660120 3.443989 3.314608 11 1 0 -1.771969 5.051173 2.458396 12 6 0 -1.164935 1.817757 -1.316799 13 1 0 -0.146387 1.645089 -1.622129 14 6 0 -1.990507 2.446451 -2.126887 15 1 0 -1.679985 2.794213 -3.093805 16 1 0 -3.012929 2.636748 -1.856852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086698 0.000000 3 H 1.083614 1.754432 0.000000 4 C 1.553256 2.159292 2.166410 0.000000 5 H 2.168610 2.419053 2.534099 1.084347 0.000000 6 H 2.161979 2.515214 3.050494 1.087167 1.751556 7 C 2.535054 3.452705 2.729110 1.508436 2.134491 8 H 2.835733 3.851066 3.080654 2.197689 3.070833 9 C 3.588318 4.431982 3.511881 2.501823 2.621631 10 H 3.902085 4.557215 3.768808 2.760242 2.430407 11 H 4.459767 5.383105 4.298977 3.483444 3.693110 12 C 1.509255 2.128392 2.141461 2.537100 3.458131 13 H 2.197227 2.516433 3.075101 2.867254 3.805166 14 C 2.508337 3.206261 2.642488 3.570202 4.490359 15 H 3.488607 4.105773 3.713190 4.447500 5.429301 16 H 2.767487 3.526612 2.455560 3.865196 4.658712 6 7 8 9 10 6 H 0.000000 7 C 2.136452 0.000000 8 H 2.557109 1.075073 0.000000 9 C 3.186767 1.316298 2.073622 0.000000 10 H 3.485065 2.094188 3.043415 1.074802 0.000000 11 H 4.096656 2.091217 2.417832 1.073483 1.824459 12 C 2.715598 3.096755 2.840498 4.338901 4.933535 13 H 2.613056 3.564194 3.254743 4.872420 5.467980 14 C 3.892621 3.700150 3.192135 4.822864 5.542031 15 H 4.596493 4.495104 3.807755 5.639915 6.441301 16 H 4.435196 3.809303 3.393444 4.725851 5.406082 11 12 13 14 15 11 H 0.000000 12 C 5.007552 0.000000 13 H 5.558293 1.077257 0.000000 14 C 5.277989 1.316461 2.073100 0.000000 15 H 5.994103 2.092007 2.416245 1.073449 0.000000 16 H 5.098117 2.092245 3.042294 1.074467 1.825265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659780 0.916492 0.481948 2 1 0 1.010301 1.936428 0.615276 3 1 0 0.515741 0.483149 1.464641 4 6 0 -0.702842 0.958028 -0.262460 5 1 0 -1.362718 1.659381 0.236014 6 1 0 -0.536330 1.325810 -1.271886 7 6 0 -1.352524 -0.402242 -0.316850 8 1 0 -0.772882 -1.174290 -0.789860 9 6 0 -2.538034 -0.683393 0.181306 10 1 0 -3.143090 0.061577 0.665173 11 1 0 -2.955099 -1.670947 0.125109 12 6 0 1.697061 0.135396 -0.287330 13 1 0 1.955436 0.539191 -1.252044 14 6 0 2.276085 -0.969652 0.132990 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086491 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455926 0.386852 0.388733 0.248865 -0.037509 -0.048713 2 H 0.386852 0.503833 -0.021922 -0.044831 -0.002192 -0.000458 3 H 0.388733 -0.021922 0.489418 -0.041339 -0.000745 0.003157 4 C 0.248865 -0.044831 -0.041339 5.462602 0.393966 0.383749 5 H -0.037509 -0.002192 -0.000745 0.393966 0.491681 -0.023284 6 H -0.048713 -0.000458 0.003157 0.383749 -0.023284 0.514247 7 C -0.090448 0.004085 -0.000313 0.265647 -0.050626 -0.048369 8 H -0.001728 0.000020 0.000339 -0.039532 0.002173 -0.000046 9 C 0.000544 -0.000026 0.000861 -0.080362 0.001974 0.000660 10 H 0.000012 -0.000001 0.000046 -0.001840 0.002397 0.000083 11 H -0.000070 0.000001 -0.000011 0.002671 0.000058 -0.000066 12 C 0.270163 -0.048704 -0.048858 -0.091464 0.003525 -0.001453 13 H -0.040631 -0.000654 0.002209 0.000038 -0.000037 0.001978 14 C -0.078907 0.001060 0.001850 0.000615 -0.000048 0.000180 15 H 0.002579 -0.000063 0.000054 -0.000071 0.000001 0.000000 16 H -0.001787 0.000055 0.002248 0.000001 0.000000 0.000006 7 8 9 10 11 12 1 C -0.090448 -0.001728 0.000544 0.000012 -0.000070 0.270163 2 H 0.004085 0.000020 -0.000026 -0.000001 0.000001 -0.048704 3 H -0.000313 0.000339 0.000861 0.000046 -0.000011 -0.048858 4 C 0.265647 -0.039532 -0.080362 -0.001840 0.002671 -0.091464 5 H -0.050626 0.002173 0.001974 0.002397 0.000058 0.003525 6 H -0.048369 -0.000046 0.000660 0.000083 -0.000066 -0.001453 7 C 5.290708 0.394986 0.544575 -0.054821 -0.051776 -0.000168 8 H 0.394986 0.441876 -0.038965 0.002189 -0.001941 0.004259 9 C 0.544575 -0.038965 5.195729 0.399800 0.396779 0.000198 10 H -0.054821 0.002189 0.399800 0.472540 -0.021970 -0.000001 11 H -0.051776 -0.001941 0.396779 -0.021970 0.467841 0.000001 12 C -0.000168 0.004259 0.000198 -0.000001 0.000001 5.288898 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.397757 14 C 0.000110 0.001673 0.000054 0.000000 0.000000 0.541977 15 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.051582 16 H 0.000066 0.000050 0.000004 0.000000 0.000000 -0.054379 13 14 15 16 1 C -0.040631 -0.078907 0.002579 -0.001787 2 H -0.000654 0.001060 -0.000063 0.000055 3 H 0.002209 0.001850 0.000054 0.002248 4 C 0.000038 0.000615 -0.000071 0.000001 5 H -0.000037 -0.000048 0.000001 0.000000 6 H 0.001978 0.000180 0.000000 0.000006 7 C 0.000154 0.000110 0.000002 0.000066 8 H 0.000078 0.001673 0.000035 0.000050 9 C 0.000000 0.000054 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397757 0.541977 -0.051582 -0.054379 13 H 0.460404 -0.041055 -0.002096 0.002299 14 C -0.041055 5.195652 0.395995 0.399411 15 H -0.002096 0.395995 0.466347 -0.021368 16 H 0.002299 0.399411 -0.021368 0.464950 Mulliken atomic charges: 1 1 C -0.453880 2 H 0.222945 3 H 0.224273 4 C -0.458715 5 H 0.218668 6 H 0.218329 7 C -0.203812 8 H 0.234535 9 C -0.421825 10 H 0.201568 11 H 0.208482 12 C -0.210168 13 H 0.219557 14 C -0.418567 15 H 0.210166 16 H 0.208445 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006662 4 C -0.021718 7 C 0.030723 9 C -0.011775 12 C 0.009388 14 C 0.000044 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622608524D+02 E-N=-9.735414218324D+02 KE= 2.312811750511D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|SMW110|30-Oct-2012|0||# opt h f/3-21g geom=connectivity||Hexadiene Gauche 3 c1||0,1|C,-1.522973122,1 .3022042,0.0557405485|H,-1.324716816,0.2345289978,0.0966769021|H,-2.57 84729353,1.4521864668,0.2497651328|C,-0.6949717654,1.9993021465,1.1697 754836|H,-0.8604270169,1.4891103038,2.1121857583|H,0.3608433544,1.9061 333515,0.9278969889|C,-1.0588607213,3.4565885005,1.3086284798|H,-0.934 7095348,4.0519495539,0.4221106321|C,-1.5186549409,4.0090675906,2.41135 06536|H,-1.6601195606,3.4439887688,3.3146079036|H,-1.7719688883,5.0511 731974,2.4583963587|C,-1.1649350922,1.8177566388,-1.3167990077|H,-0.14 6386547,1.645088646,-1.6221292364|C,-1.9905070894,2.4464506878,-2.1268 874191|H,-1.6799845098,2.7942132917,-3.093805073|H,-3.0129294447,2.636 748268,-1.8568516859||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69266 12|RMSD=4.627e-009|RMSF=1.176e-005|Dipole=0.0542313,-0.1203164,-0.0231 695|Quadrupole=-0.2162406,-0.1511797,0.3674204,-1.0661349,-0.9540006,- 1.3120625|PG=C01 [X(C6H10)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 23:54:29 2012.