Entering Link 1 = C:\G09W\l1.exe PID= 1624. 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 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\react_guache.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; ------------ react_gauche ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.41648 -1.06789 1.41812 H -1.27324 -0.5576 1.03023 H 0.01387 -0.49124 2.21006 C 0.62169 -1.25416 0.29602 H 1.47845 -1.76446 0.68392 H 0.91662 -0.29664 -0.07956 C 0.00231 -2.08411 -0.84378 C -0.95282 -3.00551 -0.56934 H 0.32608 -1.93326 -1.8524 H -1.38318 -3.58216 -1.36129 H -1.2766 -3.15635 0.43928 C -0.84095 -2.44601 1.95869 C 0.03227 -3.48208 1.9334 H -1.82531 -2.58551 2.35424 H -0.26266 -4.4396 2.30899 H 1.01663 -3.34258 1.53786 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) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 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(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -150.0 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) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9998 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416479 -1.067894 1.418122 2 1 0 -1.273238 -0.557596 1.030231 3 1 0 0.013875 -0.491245 2.210063 4 6 0 0.621693 -1.254164 0.296025 5 1 0 1.478453 -1.764463 0.683915 6 1 0 0.916615 -0.296639 -0.079563 7 6 0 0.002306 -2.084108 -0.843779 8 6 0 -0.952825 -3.005508 -0.569344 9 1 0 0.326077 -1.933264 -1.852401 10 1 0 -1.383176 -3.582159 -1.361286 11 1 0 -1.276597 -3.156350 0.439278 12 6 0 -0.840946 -2.446015 1.958687 13 6 0 0.032266 -3.482078 1.933404 14 1 0 -1.825314 -2.585515 2.354237 15 1 0 -0.262655 -4.439603 2.308993 16 1 0 1.016635 -3.342578 1.537855 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 C 2.827019 2.941697 3.870547 2.509019 3.003658 9 H 3.463607 3.572092 4.322095 2.272510 2.790944 10 H 3.870547 3.857385 4.925448 3.490808 3.959266 11 H 2.461623 2.665101 3.450186 2.691159 3.096369 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 3.327561 3.003658 2.827019 2.569607 14 H 2.272510 2.483995 2.790944 3.463607 3.791962 15 H 3.490808 4.210284 3.959267 3.870547 3.581719 16 H 2.691159 3.641061 3.096368 2.461624 1.852819 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.327561 1.355200 0.000000 9 H 2.483995 1.070000 2.105120 0.000000 10 H 4.210285 2.105120 1.070000 2.425200 0.000000 11 H 3.641061 2.105120 1.070000 3.052261 1.853294 12 C 3.444314 2.948875 2.591620 4.018613 3.550642 13 C 3.870547 3.109335 2.731533 4.100911 3.587266 14 H 4.322095 3.717379 3.079766 4.769666 3.872195 15 H 4.925447 3.944431 3.289040 4.893418 3.932140 16 H 3.450187 2.878331 2.903907 3.735890 3.771142 11 12 13 14 15 11 H 0.000000 12 C 1.732909 0.000000 13 C 2.012868 1.355200 0.000000 14 H 2.072200 1.070000 2.105120 0.000000 15 H 2.484080 2.105120 1.070000 2.425200 0.000000 16 H 2.549601 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398271 1.200287 -0.516755 2 1 0 -0.004121 1.281607 -1.508185 3 1 0 -0.946943 2.087122 -0.277211 4 6 0 0.759829 1.027256 0.483477 5 1 0 0.365679 0.945936 1.474907 6 1 0 1.409960 1.875188 0.426559 7 6 0 1.549506 -0.249124 0.138712 8 6 0 0.919806 -1.299524 -0.441552 9 1 0 2.595358 -0.306616 0.357317 10 1 0 1.468478 -2.186360 -0.681094 11 1 0 -0.126045 -1.242031 -0.660158 12 6 0 -1.333974 -0.020102 -0.434835 13 6 0 -1.469954 -0.692446 0.733937 14 1 0 -1.876742 -0.337184 -1.300723 15 1 0 -2.120086 -1.540378 0.790856 16 1 0 -0.927186 -0.375364 1.599825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463785 3.5072426 2.6269727 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 232.2807606171 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) = -231.630289199 A.U. after 12 cycles Convg = 0.8537D-08 -V/T = 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72357 Alpha virt. eigenvalues -- 1.84269 1.92652 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.425646 0.384268 0.388068 0.266641 -0.044353 -0.038395 2 H 0.384268 0.493609 -0.021786 -0.043539 0.003360 -0.002195 3 H 0.388068 -0.021786 0.483725 -0.042344 -0.000335 -0.001859 4 C 0.266641 -0.043539 -0.042344 5.457195 0.381240 0.393064 5 H -0.044353 0.003360 -0.000335 0.381240 0.508323 -0.024929 6 H -0.038395 -0.002195 -0.001859 0.393064 -0.024929 0.488336 7 C -0.091770 -0.000357 0.004000 0.269860 -0.048525 -0.042201 8 C -0.004662 0.003890 -0.000135 -0.082876 -0.000422 0.002396 9 H 0.001996 0.000023 -0.000026 -0.031905 0.000695 -0.001576 10 H 0.000014 -0.000065 0.000002 0.002760 -0.000073 -0.000043 11 H -0.006656 0.000792 0.000307 -0.000934 0.000571 -0.000099 12 C 0.259669 -0.047444 -0.044040 -0.082531 -0.003725 0.003849 13 C -0.088281 0.002975 -0.000066 -0.013562 -0.000995 0.000144 14 H -0.028886 -0.001425 0.000357 0.002083 -0.000030 -0.000025 15 H 0.002580 -0.000041 -0.000058 0.000145 0.000011 -0.000001 16 H -0.001960 0.000045 0.000173 -0.003245 0.001461 0.000150 7 8 9 10 11 12 1 C -0.091770 -0.004662 0.001996 0.000014 -0.006656 0.259669 2 H -0.000357 0.003890 0.000023 -0.000065 0.000792 -0.047444 3 H 0.004000 -0.000135 -0.000026 0.000002 0.000307 -0.044040 4 C 0.269860 -0.082876 -0.031905 0.002760 -0.000934 -0.082531 5 H -0.048525 -0.000422 0.000695 -0.000073 0.000571 -0.003725 6 H -0.042201 0.002396 -0.001576 -0.000043 -0.000099 0.003849 7 C 5.309064 0.530430 0.405088 -0.048824 -0.060186 0.008518 8 C 0.530430 5.345550 -0.039917 0.392241 0.421334 -0.080426 9 H 0.405088 -0.039917 0.446138 -0.001982 0.001947 -0.000087 10 H -0.048824 0.392241 -0.001982 0.473994 -0.018844 0.001171 11 H -0.060186 0.421334 0.001947 -0.018844 0.471453 -0.056249 12 C 0.008518 -0.080426 -0.000087 0.001171 -0.056249 5.536149 13 C 0.004261 -0.069233 -0.000111 0.001598 -0.038709 0.543673 14 H 0.000111 -0.000632 0.000000 0.000011 -0.002743 0.403964 15 H -0.000050 0.000295 0.000001 -0.000010 0.000548 -0.052855 16 H -0.000323 0.000257 0.000011 -0.000002 0.000391 -0.054962 13 14 15 16 1 C -0.088281 -0.028886 0.002580 -0.001960 2 H 0.002975 -0.001425 -0.000041 0.000045 3 H -0.000066 0.000357 -0.000058 0.000173 4 C -0.013562 0.002083 0.000145 -0.003245 5 H -0.000995 -0.000030 0.000011 0.001461 6 H 0.000144 -0.000025 -0.000001 0.000150 7 C 0.004261 0.000111 -0.000050 -0.000323 8 C -0.069233 -0.000632 0.000295 0.000257 9 H -0.000111 0.000000 0.000001 0.000011 10 H 0.001598 0.000011 -0.000010 -0.000002 11 H -0.038709 -0.002743 0.000548 0.000391 12 C 0.543673 0.403964 -0.052855 -0.054962 13 C 5.304459 -0.041346 0.396448 0.401619 14 H -0.041346 0.430630 -0.001337 0.001838 15 H 0.396448 -0.001337 0.457999 -0.017392 16 H 0.401619 0.001838 -0.017392 0.450238 Mulliken atomic charges: 1 1 C -0.423919 2 H 0.227891 3 H 0.234019 4 C -0.472053 5 H 0.227727 6 H 0.223384 7 C -0.239097 8 C -0.418090 9 H 0.219706 10 H 0.198052 11 H 0.287078 12 C -0.334673 13 C -0.402872 14 H 0.237430 15 H 0.213717 16 H 0.221700 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037991 4 C -0.020942 7 C -0.019391 8 C 0.067040 12 C -0.097242 13 C 0.032545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= 1.6717 XZ= 1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= -0.9892 XXY= -3.3052 XXZ= -1.1143 XZZ= -3.3992 YZZ= 0.8458 YYZ= -1.3592 XYZ= 0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1392 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= 7.5613 XXXZ= 11.7119 YYYX= 1.0944 YYYZ= 3.2080 ZZZX= 3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= -3.1586 ZZXY= 3.1124 N-N= 2.322807606171D+02 E-N=-1.002949380134D+03 KE= 2.313925918149D+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 -0.000489283 -0.022665133 -0.001065575 2 1 -0.006378327 0.006092554 -0.003080069 3 1 0.001231125 0.006782807 0.009849927 4 6 -0.020971180 -0.002599157 -0.015026981 5 1 0.011288149 0.002167412 0.000075223 6 1 0.005448076 0.008662050 -0.002332314 7 6 -0.031491236 -0.030204134 0.024624772 8 6 0.016765280 0.030320890 -0.041122822 9 1 0.005417528 0.000951428 -0.000876405 10 1 -0.002275560 -0.001891536 -0.003876625 11 1 -0.009678504 -0.006488756 -0.045105055 12 6 0.060117103 -0.021176402 0.035564900 13 6 -0.026966350 0.040548008 0.039988121 14 1 -0.003392519 0.002594208 0.001768674 15 1 0.003217830 -0.003581863 -0.000615371 16 1 -0.001842132 -0.009512376 0.001229601 ------------------------------------------------------------------- Cartesian Forces: Max 0.060117103 RMS 0.019751871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.186922502 RMS 0.047686515 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=-3.10683738D-01 EMin= 2.36824097D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.28460612 RMS(Int)= 0.01433847 Iteration 2 RMS(Cart)= 0.03307311 RMS(Int)= 0.00087482 Iteration 3 RMS(Cart)= 0.00058652 RMS(Int)= 0.00085195 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00913 0.00000 0.00577 0.00577 2.02777 R2 2.02201 0.01144 0.00000 0.00723 0.00723 2.02923 R3 2.91018 0.04364 0.00000 0.03160 0.03160 2.94178 R4 2.91018 0.01084 0.00000 0.00785 0.00785 2.91802 R5 2.02201 0.00803 0.00000 0.00507 0.00507 2.02708 R6 2.02201 0.01007 0.00000 0.00636 0.00636 2.02837 R7 2.91018 0.06160 0.00000 0.04460 0.04460 2.95478 R8 2.56096 -0.03655 0.00000 -0.01855 -0.01855 2.54240 R9 2.02201 0.00260 0.00000 0.00164 0.00164 2.02365 R10 2.02201 0.00480 0.00000 0.00303 0.00303 2.02504 R11 2.02201 -0.03867 0.00000 -0.02443 -0.02443 1.99758 R12 2.56096 -0.03824 0.00000 -0.01941 -0.01941 2.54155 R13 2.02201 0.00344 0.00000 0.00217 0.00217 2.02418 R14 2.02201 0.00210 0.00000 0.00133 0.00133 2.02334 R15 2.02201 -0.00339 0.00000 -0.00214 -0.00214 2.01987 A1 1.91063 0.01531 0.00000 0.00677 0.00602 1.91665 A2 1.91063 -0.04539 0.00000 -0.03516 -0.03687 1.87376 A3 1.91063 -0.00129 0.00000 0.00963 0.00919 1.91982 A4 1.91063 -0.02049 0.00000 -0.01613 -0.01472 1.89591 A5 1.91063 -0.07397 0.00000 -0.06916 -0.06866 1.84197 A6 1.91063 0.12583 0.00000 0.10405 0.10408 2.01471 A7 1.91063 -0.05644 0.00000 -0.04235 -0.04507 1.86556 A8 1.91063 -0.04149 0.00000 -0.03397 -0.03167 1.87896 A9 1.91063 0.18692 0.00000 0.15471 0.15489 2.06552 A10 1.91063 0.02136 0.00000 0.00845 0.00639 1.91703 A11 1.91063 -0.01963 0.00000 -0.00436 -0.00567 1.90496 A12 1.91063 -0.09072 0.00000 -0.08247 -0.08144 1.82919 A13 2.09440 0.17681 0.00000 0.14374 0.14372 2.23811 A14 2.09440 -0.09231 0.00000 -0.07545 -0.07547 2.01893 A15 2.09440 -0.08450 0.00000 -0.06829 -0.06831 2.02608 A16 2.09440 -0.01715 0.00000 -0.01572 -0.01573 2.07867 A17 2.09440 0.03360 0.00000 0.03080 0.03078 2.12518 A18 2.09440 -0.01645 0.00000 -0.01508 -0.01509 2.07930 A19 2.09440 0.03939 0.00000 0.03203 0.03196 2.12636 A20 2.09440 -0.02260 0.00000 -0.01867 -0.01873 2.07566 A21 2.09440 -0.01680 0.00000 -0.01335 -0.01342 2.08097 A22 2.09440 -0.00017 0.00000 -0.00015 -0.00015 2.09424 A23 2.09440 0.00914 0.00000 0.00838 0.00838 2.10277 A24 2.09440 -0.00897 0.00000 -0.00822 -0.00823 2.08617 D1 3.14159 -0.02625 0.00000 -0.02214 -0.02127 3.12032 D2 1.04720 0.00756 0.00000 0.01424 0.01437 1.06156 D3 -1.04720 0.02961 0.00000 0.04132 0.04139 -1.00580 D4 1.04720 -0.00466 0.00000 0.00097 0.00147 1.04867 D5 -1.04720 0.02915 0.00000 0.03736 0.03710 -1.01009 D6 3.14159 0.05120 0.00000 0.06443 0.06413 -3.07746 D7 -1.04720 0.02143 0.00000 0.03184 0.03202 -1.01518 D8 3.14159 0.05524 0.00000 0.06822 0.06765 -3.07394 D9 1.04720 0.07729 0.00000 0.09530 0.09468 1.14188 D10 2.61799 0.03623 0.00000 0.04578 0.04641 2.66440 D11 -0.52360 0.02023 0.00000 0.02439 0.02504 -0.49855 D12 -1.57080 0.00890 0.00000 0.01762 0.01847 -1.55232 D13 1.57080 -0.00711 0.00000 -0.00377 -0.00289 1.56791 D14 0.52360 0.01555 0.00000 0.01923 0.01771 0.54131 D15 -2.61799 -0.00045 0.00000 -0.00216 -0.00365 -2.62165 D16 -0.52360 0.00795 0.00000 0.00982 0.00766 -0.51594 D17 2.61799 -0.00142 0.00000 -0.00271 -0.00485 2.61314 D18 1.57080 0.04127 0.00000 0.05002 0.05061 1.62140 D19 -1.57080 0.03189 0.00000 0.03749 0.03810 -1.53270 D20 -2.61799 -0.00015 0.00000 0.00720 0.00875 -2.60924 D21 0.52360 -0.00952 0.00000 -0.00533 -0.00376 0.51984 D22 -3.14159 -0.00536 0.00000 -0.00712 -0.00714 3.13446 D23 0.00000 0.00220 0.00000 0.00254 0.00253 0.00253 D24 0.00000 0.00401 0.00000 0.00540 0.00542 0.00542 D25 -3.14159 0.01157 0.00000 0.01507 0.01508 -3.12651 D26 3.14159 -0.00764 0.00000 -0.01023 -0.01025 3.13134 D27 0.00000 -0.00968 0.00000 -0.01284 -0.01286 -0.01286 D28 0.00000 0.00836 0.00000 0.01116 0.01118 0.01118 D29 -3.14159 0.00632 0.00000 0.00855 0.00857 -3.13302 Item Value Threshold Converged? Maximum Force 0.186923 0.000450 NO RMS Force 0.047687 0.000300 NO Maximum Displacement 1.085261 0.001800 NO RMS Displacement 0.306590 0.001200 NO Predicted change in Energy=-1.237608D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381256 -1.107495 1.494327 2 1 0 -1.265358 -0.593815 1.168849 3 1 0 0.143342 -0.508518 2.214828 4 6 0 0.530940 -1.297847 0.247312 5 1 0 1.421038 -1.792256 0.584860 6 1 0 0.776112 -0.322812 -0.128603 7 6 0 -0.047235 -2.067378 -0.984918 8 6 0 -0.974039 -3.042531 -0.997611 9 1 0 0.337690 -1.771139 -1.939296 10 1 0 -1.270434 -3.467621 -1.935581 11 1 0 -1.423732 -3.394441 -0.108039 12 6 0 -0.767637 -2.404675 2.237590 13 6 0 0.050858 -3.471199 2.275406 14 1 0 -1.705823 -2.446789 2.752751 15 1 0 -0.242844 -4.352650 2.807560 16 1 0 0.995069 -3.448011 1.775001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073052 0.000000 3 H 1.073824 1.756640 0.000000 4 C 1.556721 2.138125 2.155085 0.000000 5 H 2.131734 2.999004 2.436655 1.072685 0.000000 6 H 2.142225 2.434014 2.434452 1.073367 1.756196 7 C 2.679478 2.879918 3.564371 1.563603 2.166961 8 C 3.210219 3.282473 4.241406 2.618915 3.131101 9 H 3.570304 3.690043 4.346116 2.245574 2.746898 10 H 4.257358 4.230398 5.289702 3.566214 4.050122 11 H 2.980680 3.082050 4.022434 2.888376 3.337636 12 C 1.544152 2.160821 2.103761 2.621559 2.810137 13 C 2.526639 3.352049 2.964743 3.011163 2.748488 14 H 2.265352 2.477150 2.732338 3.549705 3.860755 15 H 3.503537 4.226080 3.908685 4.060226 3.776839 16 H 2.729664 3.690987 3.091845 2.678144 2.083125 6 7 8 9 10 6 H 0.000000 7 C 2.110613 0.000000 8 C 3.348892 1.345382 0.000000 9 H 2.359762 1.070869 2.055199 0.000000 10 H 4.164534 2.088218 1.071606 2.337547 0.000000 11 H 3.778180 2.103511 1.057072 3.015164 1.835420 12 C 3.509442 3.319233 3.303935 4.366862 4.335667 13 C 4.027108 3.551064 3.456416 4.553701 4.413416 14 H 4.355857 4.106707 3.867251 5.162146 4.817896 15 H 5.089098 4.432113 4.090279 5.434506 4.933215 16 H 3.665859 3.257254 3.424789 4.127960 4.347564 11 12 13 14 15 11 H 0.000000 12 C 2.629082 0.000000 13 C 2.803768 1.344930 0.000000 14 H 3.026837 1.071149 2.088828 0.000000 15 H 3.288370 2.096397 1.070703 2.403251 0.000000 16 H 3.065829 2.099921 1.068867 3.041917 1.848507 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 -0.659532 1.096432 -0.491512 2 1 0 -0.290582 1.267135 -1.484577 3 1 0 -1.307545 1.901718 -0.200491 4 6 0 0.569542 1.077208 0.463677 5 1 0 0.190683 0.927821 1.456049 6 1 0 1.048633 2.035413 0.397092 7 6 0 1.707879 0.041332 0.187991 8 6 0 1.608358 -1.172999 -0.382578 9 1 0 2.691991 0.344086 0.482313 10 1 0 2.493244 -1.764487 -0.506902 11 1 0 0.682166 -1.555447 -0.719185 12 6 0 -1.539295 -0.172332 -0.465853 13 6 0 -1.681166 -0.914766 0.646578 14 1 0 -2.065413 -0.456055 -1.354707 15 1 0 -2.306234 -1.783979 0.633820 16 1 0 -1.171658 -0.645458 1.546773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0222712 2.6451916 2.0999334 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 221.5164628310 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) = -231.676192871 A.U. after 13 cycles Convg = 0.7690D-08 -V/T = 2.0026 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 -0.008775050 -0.021514445 -0.005990758 2 1 -0.007140480 0.004754346 0.002507636 3 1 0.003001267 0.011094263 0.001761112 4 6 -0.017706610 -0.014463148 -0.009593644 5 1 0.011358854 0.000116743 -0.004511876 6 1 0.007322787 0.007528378 0.002215131 7 6 -0.025164162 -0.020629268 0.018304099 8 6 0.029236285 0.034053585 -0.003444277 9 1 0.006691318 0.004362420 -0.000454739 10 1 -0.002322578 -0.002499681 0.000274293 11 1 -0.004959043 -0.005494368 0.006119617 12 6 0.034206455 -0.023112634 -0.012532789 13 6 -0.028744489 0.031047672 0.004284876 14 1 -0.002609672 0.003859116 0.000287450 15 1 0.004074713 -0.002932709 0.000549241 16 1 0.001530405 -0.006170270 0.000224628 ------------------------------------------------------------------- Cartesian Forces: Max 0.034206455 RMS 0.013705166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034040277 RMS 0.007871662 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= -4.59D-02 DEPred=-1.24D-01 R= 3.71D-01 Trust test= 3.71D-01 RLast= 3.47D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01219 0.01233 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03586 Eigenvalues --- 0.03980 0.05304 0.05411 0.09560 0.10006 Eigenvalues --- 0.13097 0.13462 0.15971 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21908 0.22063 Eigenvalues --- 0.22132 0.28007 0.28504 0.28519 0.36966 Eigenvalues --- 0.37128 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52886 Eigenvalues --- 0.53927 1.19497 RFO step: Lambda=-1.39331389D-02 EMin= 2.36821505D-03 Quartic linear search produced a step of -0.01293. Iteration 1 RMS(Cart)= 0.08897480 RMS(Int)= 0.00310367 Iteration 2 RMS(Cart)= 0.00425267 RMS(Int)= 0.00024328 Iteration 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.00024304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 0.00740 -0.00007 0.01833 0.01825 2.04603 R2 2.02923 0.00884 -0.00009 0.02186 0.02177 2.05100 R3 2.94178 -0.00489 -0.00041 -0.01893 -0.01934 2.92243 R4 2.91802 -0.00784 -0.00010 -0.02649 -0.02660 2.89143 R5 2.02708 0.00795 -0.00007 0.01980 0.01974 2.04682 R6 2.02837 0.00774 -0.00008 0.01913 0.01905 2.04742 R7 2.95478 -0.02250 -0.00058 -0.07806 -0.07863 2.87615 R8 2.54240 -0.03404 0.00024 -0.05885 -0.05861 2.48379 R9 2.02365 0.00402 -0.00002 0.01009 0.01007 2.03372 R10 2.02504 0.00139 -0.00004 0.00328 0.00324 2.02828 R11 1.99758 0.00909 0.00032 0.02539 0.02571 2.02329 R12 2.54155 -0.03134 0.00025 -0.05397 -0.05372 2.48783 R13 2.02418 0.00227 -0.00003 0.00559 0.00556 2.02974 R14 2.02334 0.00157 -0.00002 0.00388 0.00386 2.02720 R15 2.01987 0.00111 0.00003 0.00303 0.00306 2.02293 A1 1.91665 -0.00217 -0.00008 -0.04106 -0.04093 1.87573 A2 1.87376 0.00243 0.00048 0.02661 0.02700 1.90076 A3 1.91982 -0.00323 -0.00012 -0.01074 -0.01124 1.90859 A4 1.89591 -0.00421 0.00019 -0.02609 -0.02606 1.86986 A5 1.84197 0.00231 0.00089 0.02823 0.02926 1.87123 A6 2.01471 0.00448 -0.00135 0.01833 0.01676 2.03148 A7 1.86556 0.00919 0.00058 0.06751 0.06857 1.93414 A8 1.87896 0.00044 0.00041 -0.00758 -0.00703 1.87194 A9 2.06552 -0.01125 -0.00200 -0.05299 -0.05467 2.01085 A10 1.91703 -0.00548 -0.00008 -0.05247 -0.05242 1.86460 A11 1.90496 0.00077 0.00007 0.00852 0.00936 1.91432 A12 1.82919 0.00587 0.00105 0.03058 0.03122 1.86041 A13 2.23811 -0.00047 -0.00186 -0.01474 -0.01660 2.22151 A14 2.01893 -0.00651 0.00098 -0.03048 -0.02951 1.98942 A15 2.02608 0.00698 0.00088 0.04523 0.04611 2.07219 A16 2.07867 0.00222 0.00020 0.01396 0.01412 2.09278 A17 2.12518 0.00190 -0.00040 0.00811 0.00766 2.13284 A18 2.07930 -0.00411 0.00020 -0.02192 -0.02177 2.05753 A19 2.12636 0.01728 -0.00041 0.06966 0.06886 2.19521 A20 2.07566 -0.01276 0.00024 -0.05831 -0.05843 2.01723 A21 2.08097 -0.00454 0.00017 -0.01234 -0.01258 2.06840 A22 2.09424 0.00217 0.00000 0.01230 0.01230 2.10654 A23 2.10277 0.00509 -0.00011 0.02805 0.02794 2.13071 A24 2.08617 -0.00726 0.00011 -0.04036 -0.04026 2.04591 D1 3.12032 -0.00087 0.00028 0.03240 0.03267 -3.13020 D2 1.06156 0.00052 -0.00019 0.06237 0.06223 1.12379 D3 -1.00580 -0.00016 -0.00054 0.06291 0.06183 -0.94398 D4 1.04867 0.00264 -0.00002 0.08043 0.08052 1.12918 D5 -1.01009 0.00402 -0.00048 0.11039 0.11007 -0.90002 D6 -3.07746 0.00334 -0.00083 0.11093 0.10968 -2.96779 D7 -1.01518 -0.00014 -0.00041 0.05146 0.05143 -0.96375 D8 -3.07394 0.00125 -0.00088 0.08142 0.08099 -2.99295 D9 1.14188 0.00057 -0.00122 0.08197 0.08059 1.22247 D10 2.66440 0.00325 -0.00060 0.06907 0.06818 2.73258 D11 -0.49855 0.00183 -0.00032 0.01460 0.01449 -0.48406 D12 -1.55232 0.00033 -0.00024 0.03098 0.03029 -1.52203 D13 1.56791 -0.00109 0.00004 -0.02349 -0.02340 1.54451 D14 0.54131 -0.00066 -0.00023 0.02911 0.02885 0.57016 D15 -2.62165 -0.00208 0.00005 -0.02536 -0.02483 -2.64648 D16 -0.51594 -0.00126 -0.00010 0.02932 0.02901 -0.48693 D17 2.61314 -0.00124 0.00006 0.02981 0.02966 2.64280 D18 1.62140 0.00344 -0.00065 0.08874 0.08811 1.70952 D19 -1.53270 0.00347 -0.00049 0.08923 0.08876 -1.44394 D20 -2.60924 0.00055 -0.00011 0.04805 0.04813 -2.56112 D21 0.51984 0.00057 0.00005 0.04855 0.04878 0.56861 D22 3.13446 0.00005 0.00009 0.00184 0.00193 3.13639 D23 0.00253 -0.00069 -0.00003 -0.01660 -0.01663 -0.01410 D24 0.00542 0.00010 -0.00007 0.00181 0.00174 0.00716 D25 -3.12651 -0.00064 -0.00020 -0.01663 -0.01682 3.13985 D26 3.13134 -0.00178 0.00013 -0.05217 -0.05239 3.07895 D27 -0.01286 -0.00195 0.00017 -0.05615 -0.05634 -0.06919 D28 0.01118 -0.00026 -0.00014 0.00301 0.00322 0.01440 D29 -3.13302 -0.00043 -0.00011 -0.00097 -0.00072 -3.13375 Item Value Threshold Converged? Maximum Force 0.034040 0.000450 NO RMS Force 0.007872 0.000300 NO Maximum Displacement 0.270399 0.001800 NO RMS Displacement 0.088852 0.001200 NO Predicted change in Energy=-8.234389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404301 -1.175182 1.430872 2 1 0 -1.323383 -0.705078 1.104443 3 1 0 0.074955 -0.500851 2.133411 4 6 0 0.543785 -1.318203 0.217491 5 1 0 1.471084 -1.796735 0.507826 6 1 0 0.796865 -0.317672 -0.112279 7 6 0 -0.048335 -2.036057 -0.986893 8 6 0 -0.993084 -2.949839 -0.983923 9 1 0 0.370388 -1.727997 -1.929213 10 1 0 -1.326884 -3.377501 -1.910041 11 1 0 -1.447152 -3.298152 -0.079020 12 6 0 -0.734779 -2.461207 2.191177 13 6 0 0.071985 -3.488996 2.352290 14 1 0 -1.689513 -2.476826 2.683027 15 1 0 -0.223773 -4.328805 2.950649 16 1 0 1.038830 -3.530076 1.894617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082712 0.000000 3 H 1.085343 1.748094 0.000000 4 C 1.546485 2.156136 2.135091 0.000000 5 H 2.180690 3.058873 2.504199 1.083129 0.000000 6 H 2.135284 2.475065 2.365974 1.083449 1.739749 7 C 2.591024 2.787640 3.479706 1.521992 2.144783 8 C 3.054064 3.083719 4.105608 2.543147 3.102754 9 H 3.492266 3.621918 4.254184 2.192336 2.674961 10 H 4.106467 4.028520 5.156527 3.502356 4.021632 11 H 2.806121 2.853057 3.877699 2.823463 3.333878 12 C 1.530078 2.147425 2.121792 2.614693 2.853248 13 C 2.535665 3.354754 2.996152 3.080958 2.867625 14 H 2.216740 2.401056 2.705532 3.522626 3.896587 15 H 3.505375 4.212958 3.925602 4.137997 3.905292 16 H 2.800573 3.766303 3.187833 2.819610 2.261527 6 7 8 9 10 6 H 0.000000 7 C 2.105270 0.000000 8 C 3.300301 1.314365 0.000000 9 H 2.339263 1.076196 2.060468 0.000000 10 H 4.135796 2.070353 1.073318 2.366847 0.000000 11 H 3.730949 2.091364 1.070677 3.031840 1.836682 12 C 3.499512 3.279037 3.222846 4.328580 4.243839 13 C 4.081280 3.643577 3.543357 4.639120 4.487397 14 H 4.319462 4.044261 3.762349 5.106534 4.694570 15 H 5.149021 4.559793 4.239604 5.561500 5.074262 16 H 3.795486 3.423028 3.570902 4.279718 4.482779 11 12 13 14 15 11 H 0.000000 12 C 2.522250 0.000000 13 C 2.873233 1.316502 0.000000 14 H 2.891750 1.074094 2.058337 0.000000 15 H 3.426046 2.079868 1.072746 2.376940 0.000000 16 H 3.182630 2.091917 1.070486 3.028990 1.829573 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 -0.521274 1.047072 -0.540816 2 1 0 -0.120646 1.109409 -1.544746 3 1 0 -1.087848 1.954791 -0.359131 4 6 0 0.651793 1.032798 0.466818 5 1 0 0.285193 0.959317 1.483368 6 1 0 1.158131 1.987072 0.384084 7 6 0 1.703467 -0.039899 0.222352 8 6 0 1.530252 -1.207732 -0.355330 9 1 0 2.688289 0.226909 0.564606 10 1 0 2.362074 -1.876034 -0.471338 11 1 0 0.574767 -1.530264 -0.715011 12 6 0 -1.503030 -0.123614 -0.458421 13 6 0 -1.842330 -0.767814 0.638420 14 1 0 -1.995085 -0.381770 -1.377613 15 1 0 -2.584087 -1.542314 0.611372 16 1 0 -1.394053 -0.551991 1.586264 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2664201 2.6032033 2.1301285 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 223.2255924129 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) = -231.683852774 A.U. after 13 cycles Convg = 0.4469D-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 0.001730507 -0.007276653 0.001699964 2 1 -0.000132786 -0.000141516 -0.000793470 3 1 -0.001922471 0.002221952 0.001875139 4 6 -0.008309130 -0.001015043 -0.003741266 5 1 0.001316942 -0.000413909 0.000926634 6 1 0.002408456 0.001820840 0.001528494 7 6 0.002829208 0.002619286 0.002164427 8 6 -0.000828685 0.001027901 -0.001489304 9 1 0.001393110 -0.001283054 -0.000488548 10 1 -0.002017219 -0.001571916 0.000907549 11 1 -0.000612365 -0.000933911 -0.002194882 12 6 0.005848514 0.004475624 -0.000024851 13 6 -0.003068721 0.002316657 0.000233712 14 1 -0.002007743 0.001461367 -0.000088628 15 1 0.001555916 -0.001360908 -0.000342989 16 1 0.001816467 -0.001946717 -0.000171981 ------------------------------------------------------------------- Cartesian Forces: Max 0.008309130 RMS 0.002489398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005737367 RMS 0.001738746 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= -7.66D-03 DEPred=-8.23D-03 R= 9.30D-01 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1151D+00 Trust test= 9.30D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00284 0.01265 0.01308 Eigenvalues --- 0.02679 0.02681 0.02684 0.02697 0.03594 Eigenvalues --- 0.04116 0.05265 0.05368 0.09723 0.09777 Eigenvalues --- 0.13079 0.13701 0.14784 0.15980 0.16000 Eigenvalues --- 0.16000 0.16069 0.16230 0.21564 0.22018 Eigenvalues --- 0.22646 0.26834 0.28457 0.29008 0.36351 Eigenvalues --- 0.36994 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37378 0.53621 Eigenvalues --- 0.55190 1.19176 RFO step: Lambda=-2.63886266D-03 EMin= 2.33383601D-03 Quartic linear search produced a step of 0.06102. Iteration 1 RMS(Cart)= 0.13288689 RMS(Int)= 0.00880128 Iteration 2 RMS(Cart)= 0.01261710 RMS(Int)= 0.00013462 Iteration 3 RMS(Cart)= 0.00006788 RMS(Int)= 0.00012497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04603 0.00029 0.00111 -0.00025 0.00087 2.04690 R2 2.05100 0.00175 0.00133 0.00357 0.00490 2.05590 R3 2.92243 -0.00049 -0.00118 -0.01112 -0.01230 2.91013 R4 2.89143 -0.00525 -0.00162 -0.02218 -0.02380 2.86763 R5 2.04682 0.00156 0.00120 0.00356 0.00477 2.05158 R6 2.04742 0.00178 0.00116 0.00382 0.00499 2.05241 R7 2.87615 0.00064 -0.00480 -0.01206 -0.01686 2.85929 R8 2.48379 0.00351 -0.00358 0.01000 0.00643 2.49022 R9 2.03372 0.00060 0.00061 0.00152 0.00214 2.03585 R10 2.02828 0.00047 0.00020 0.00061 0.00080 2.02908 R11 2.02329 -0.00129 0.00157 0.00351 0.00508 2.02837 R12 2.48783 0.00093 -0.00328 0.00530 0.00202 2.48985 R13 2.02974 0.00172 0.00034 0.00443 0.00477 2.03452 R14 2.02720 0.00045 0.00024 0.00100 0.00124 2.02844 R15 2.02293 0.00179 0.00019 0.00570 0.00589 2.02882 A1 1.87573 -0.00055 -0.00250 -0.01031 -0.01282 1.86291 A2 1.90076 -0.00139 0.00165 0.00091 0.00243 1.90319 A3 1.90859 0.00100 -0.00069 0.00144 0.00064 1.90922 A4 1.86986 0.00177 -0.00159 0.02233 0.02082 1.89067 A5 1.87123 -0.00210 0.00179 0.00998 0.01191 1.88314 A6 2.03148 0.00115 0.00102 -0.02336 -0.02235 2.00913 A7 1.93414 -0.00328 0.00418 -0.01396 -0.00997 1.92417 A8 1.87194 -0.00099 -0.00043 0.01323 0.01290 1.88484 A9 2.01085 0.00574 -0.00334 -0.01653 -0.02000 1.99085 A10 1.86460 0.00008 -0.00320 -0.01351 -0.01667 1.84794 A11 1.91432 -0.00056 0.00057 -0.00249 -0.00221 1.91211 A12 1.86041 -0.00128 0.00190 0.03575 0.03769 1.89810 A13 2.22151 0.00347 -0.00101 -0.02636 -0.02741 2.19410 A14 1.98942 -0.00151 -0.00180 0.01503 0.01319 2.00261 A15 2.07219 -0.00196 0.00281 0.01149 0.01427 2.08646 A16 2.09278 0.00219 0.00086 0.01966 0.02051 2.11330 A17 2.13284 0.00102 0.00047 -0.00310 -0.00264 2.13020 A18 2.05753 -0.00321 -0.00133 -0.01658 -0.01791 2.03962 A19 2.19521 0.00129 0.00420 -0.00084 0.00295 2.19816 A20 2.01723 -0.00243 -0.00357 -0.00938 -0.01337 2.00386 A21 2.06840 0.00116 -0.00077 0.01377 0.01258 2.08098 A22 2.10654 0.00142 0.00075 0.00957 0.01030 2.11684 A23 2.13071 0.00127 0.00171 0.00619 0.00787 2.13858 A24 2.04591 -0.00270 -0.00246 -0.01584 -0.01832 2.02759 D1 -3.13020 -0.00037 0.00199 0.12527 0.12718 -3.00302 D2 1.12379 0.00185 0.00380 0.14125 0.14505 1.26883 D3 -0.94398 0.00067 0.00377 0.09688 0.10069 -0.84328 D4 1.12918 0.00004 0.00491 0.12505 0.12984 1.25902 D5 -0.90002 0.00227 0.00672 0.14102 0.14771 -0.75231 D6 -2.96779 0.00108 0.00669 0.09665 0.10336 -2.86443 D7 -0.96375 0.00068 0.00314 0.11043 0.11355 -0.85020 D8 -2.99295 0.00290 0.00494 0.12641 0.13142 -2.86153 D9 1.22247 0.00172 0.00492 0.08204 0.08707 1.30954 D10 2.73258 0.00000 0.00416 -0.12296 -0.11864 2.61394 D11 -0.48406 0.00045 0.00088 -0.06574 -0.06496 -0.54902 D12 -1.52203 -0.00127 0.00185 -0.12895 -0.12697 -1.64900 D13 1.54451 -0.00082 -0.00143 -0.07172 -0.07329 1.47122 D14 0.57016 0.00017 0.00176 -0.10770 -0.10584 0.46433 D15 -2.64648 0.00062 -0.00152 -0.05048 -0.05215 -2.69863 D16 -0.48693 0.00163 0.00177 0.17405 0.17577 -0.31116 D17 2.64280 0.00164 0.00181 0.19019 0.19194 2.83474 D18 1.70952 0.00121 0.00538 0.14015 0.14555 1.85506 D19 -1.44394 0.00121 0.00542 0.15628 0.16171 -1.28222 D20 -2.56112 0.00033 0.00294 0.14224 0.14522 -2.41589 D21 0.56861 0.00034 0.00298 0.15838 0.16139 0.73000 D22 3.13639 -0.00018 0.00012 0.00236 0.00249 3.13888 D23 -0.01410 -0.00006 -0.00101 -0.00060 -0.00161 -0.01571 D24 0.00716 -0.00019 0.00011 -0.01446 -0.01436 -0.00721 D25 3.13985 -0.00007 -0.00103 -0.01742 -0.01846 3.12139 D26 3.07895 0.00038 -0.00320 0.03641 0.03340 3.11235 D27 -0.06919 -0.00006 -0.00344 0.02261 0.01937 -0.04983 D28 0.01440 0.00005 0.00020 -0.02142 -0.02141 -0.00702 D29 -3.13375 -0.00039 -0.00004 -0.03521 -0.03545 3.11399 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.499720 0.001800 NO RMS Displacement 0.132527 0.001200 NO Predicted change in Energy=-1.839019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455879 -1.206185 1.401180 2 1 0 -1.398998 -0.841073 1.013262 3 1 0 -0.084412 -0.447594 2.086856 4 6 0 0.546398 -1.341803 0.239900 5 1 0 1.450974 -1.836378 0.580157 6 1 0 0.848916 -0.342910 -0.060565 7 6 0 -0.003734 -2.067547 -0.968416 8 6 0 -1.070333 -2.841309 -0.981277 9 1 0 0.554339 -1.916972 -1.877545 10 1 0 -1.397144 -3.319887 -1.885203 11 1 0 -1.645184 -3.033712 -0.095475 12 6 0 -0.695968 -2.476138 2.196373 13 6 0 0.153753 -3.473324 2.336335 14 1 0 -1.649887 -2.524593 2.693162 15 1 0 -0.084520 -4.328121 2.940273 16 1 0 1.108369 -3.491628 1.845420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083171 0.000000 3 H 1.087934 1.742287 0.000000 4 C 1.539975 2.152530 2.146806 0.000000 5 H 2.169634 3.049681 2.560522 1.085651 0.000000 6 H 2.141129 2.540549 2.343816 1.086087 1.733046 7 C 2.561516 2.716256 3.459110 1.513069 2.137217 8 C 2.954198 2.843791 4.014393 2.520637 3.131286 9 H 3.503684 3.651007 4.275927 2.194187 2.617394 10 H 4.019207 3.813872 5.074503 3.493742 4.048528 11 H 2.644669 2.469326 3.726470 2.788918 3.387666 12 C 1.517483 2.137157 2.121552 2.580306 2.762391 13 C 2.527070 3.330211 3.045325 3.015393 2.728834 14 H 2.198425 2.391495 2.670626 3.498737 3.814940 15 H 3.500457 4.195322 3.973261 4.075312 3.759876 16 H 2.804901 3.742301 3.278286 2.741397 2.111426 6 7 8 9 10 6 H 0.000000 7 C 2.127341 0.000000 8 C 3.282260 1.317766 0.000000 9 H 2.421955 1.077328 2.072983 0.000000 10 H 4.151685 2.085772 1.073743 2.403438 0.000000 11 H 3.669083 2.095198 1.073367 3.043154 1.829356 12 C 3.468587 3.265276 3.220398 4.297993 4.226444 13 C 4.003483 3.594772 3.592266 4.509932 4.500023 14 H 4.311238 4.040528 3.733322 5.110693 4.653794 15 H 5.075257 4.516034 4.308246 5.425233 5.101444 16 H 3.689786 3.344018 3.627654 4.080069 4.497181 11 12 13 14 15 11 H 0.000000 12 C 2.542533 0.000000 13 C 3.056654 1.317572 0.000000 14 H 2.834735 1.076620 2.068945 0.000000 15 H 3.650607 2.087366 1.073402 2.400864 0.000000 16 H 3.399826 2.100005 1.073603 3.043321 1.822473 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 -0.488744 0.971538 -0.620973 2 1 0 -0.021273 0.892724 -1.594892 3 1 0 -1.030721 1.914786 -0.609008 4 6 0 0.607246 1.029050 0.459314 5 1 0 0.163602 0.967422 1.448263 6 1 0 1.079969 2.005408 0.406005 7 6 0 1.672514 -0.035711 0.314858 8 6 0 1.564596 -1.140386 -0.395461 9 1 0 2.582314 0.160165 0.857565 10 1 0 2.371615 -1.846700 -0.448043 11 1 0 0.670375 -1.384533 -0.936642 12 6 0 -1.498749 -0.148741 -0.454780 13 6 0 -1.836808 -0.722996 0.681857 14 1 0 -1.976517 -0.465206 -1.366206 15 1 0 -2.582593 -1.494224 0.716567 16 1 0 -1.377097 -0.466359 1.617499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3691238 2.5821405 2.2054790 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 224.3612775299 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) = -231.685321147 A.U. after 13 cycles Convg = 0.2655D-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 0.002845820 -0.000694074 0.002617366 2 1 -0.000162352 0.000186118 -0.000650738 3 1 -0.000883384 0.000052499 0.000494437 4 6 -0.001542771 0.002811885 0.000232418 5 1 0.000055172 0.000541841 -0.000450324 6 1 -0.000445659 -0.000105290 -0.001453497 7 6 -0.000502186 -0.002136420 -0.000334673 8 6 0.001044709 0.002148656 -0.001916511 9 1 -0.000390255 -0.001089860 0.000285959 10 1 -0.000344986 -0.000233818 0.000394427 11 1 0.000497660 -0.000325986 -0.002914400 12 6 0.001787923 -0.001604751 0.000534688 13 6 -0.002283115 0.000839195 0.000039548 14 1 0.000854718 0.000121058 0.001760743 15 1 0.000168202 -0.000002028 0.000036230 16 1 -0.000699495 -0.000509025 0.001324328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002914400 RMS 0.001236322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010503254 RMS 0.002558785 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.47D-03 DEPred=-1.84D-03 R= 7.98D-01 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8042D+00 Trust test= 7.98D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00927 0.01263 0.01304 Eigenvalues --- 0.02660 0.02682 0.02697 0.02722 0.03525 Eigenvalues --- 0.03742 0.05294 0.05477 0.09539 0.09649 Eigenvalues --- 0.12840 0.13344 0.13784 0.15999 0.16000 Eigenvalues --- 0.16063 0.16109 0.16155 0.21344 0.22102 Eigenvalues --- 0.22961 0.27008 0.28444 0.29386 0.36166 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37462 0.53693 Eigenvalues --- 0.56161 1.20819 RFO step: Lambda=-2.64104486D-03 EMin= 1.32577056D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.12883281 RMS(Int)= 0.00921045 Iteration 2 RMS(Cart)= 0.01582138 RMS(Int)= 0.00027486 Iteration 3 RMS(Cart)= 0.00017701 RMS(Int)= 0.00025461 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04690 0.00044 0.00000 0.00650 0.00649 2.05339 R2 2.05590 0.00005 -0.00002 0.01113 0.01111 2.06700 R3 2.91013 0.00344 0.00006 0.00303 0.00309 2.91322 R4 2.86763 0.00293 0.00012 -0.01961 -0.01949 2.84814 R5 2.05158 -0.00034 -0.00002 0.00914 0.00912 2.06070 R6 2.05241 0.00018 -0.00002 0.01083 0.01080 2.06321 R7 2.85929 0.00426 0.00008 -0.00431 -0.00422 2.85506 R8 2.49022 -0.00186 -0.00003 -0.01088 -0.01091 2.47931 R9 2.03585 -0.00060 -0.00001 0.00313 0.00312 2.03898 R10 2.02908 -0.00012 0.00000 0.00213 0.00212 2.03120 R11 2.02837 -0.00261 -0.00003 -0.00441 -0.00443 2.02394 R12 2.48985 -0.00191 -0.00001 -0.01543 -0.01544 2.47441 R13 2.03452 0.00005 -0.00002 0.00693 0.00690 2.04142 R14 2.02844 -0.00002 -0.00001 0.00235 0.00234 2.03078 R15 2.02882 -0.00122 -0.00003 0.00366 0.00363 2.03245 A1 1.86291 0.00081 0.00006 -0.01807 -0.01803 1.84487 A2 1.90319 -0.00261 -0.00001 -0.01776 -0.01759 1.88560 A3 1.90922 -0.00167 0.00000 -0.01066 -0.01053 1.89869 A4 1.89067 -0.00143 -0.00010 0.01511 0.01473 1.90541 A5 1.88314 -0.00319 -0.00006 -0.00741 -0.00813 1.87501 A6 2.00913 0.00767 0.00011 0.03537 0.03527 2.04440 A7 1.92417 -0.00341 0.00005 -0.03022 -0.02984 1.89433 A8 1.88484 -0.00152 -0.00006 0.00701 0.00590 1.89075 A9 1.99085 0.01050 0.00010 0.05134 0.05103 2.04188 A10 1.84794 0.00132 0.00008 -0.01945 -0.01945 1.82848 A11 1.91211 -0.00269 0.00001 -0.02028 -0.01976 1.89235 A12 1.89810 -0.00485 -0.00019 0.00747 0.00622 1.90432 A13 2.19410 0.00767 0.00014 0.03584 0.03594 2.23004 A14 2.00261 -0.00307 -0.00007 -0.02116 -0.02126 1.98135 A15 2.08646 -0.00460 -0.00007 -0.01474 -0.01484 2.07162 A16 2.11330 -0.00021 -0.00010 0.01974 0.01962 2.13292 A17 2.13020 0.00154 0.00001 0.01309 0.01308 2.14328 A18 2.03962 -0.00134 0.00009 -0.03296 -0.03289 2.00673 A19 2.19816 0.00462 -0.00001 0.03854 0.03836 2.23652 A20 2.00386 -0.00156 0.00007 -0.03343 -0.03353 1.97033 A21 2.08098 -0.00307 -0.00006 -0.00448 -0.00471 2.07627 A22 2.11684 -0.00039 -0.00005 0.01120 0.01115 2.12799 A23 2.13858 0.00108 -0.00004 0.02000 0.01996 2.15854 A24 2.02759 -0.00068 0.00009 -0.03118 -0.03109 1.99650 D1 -3.00302 -0.00135 -0.00063 -0.06243 -0.06291 -3.06593 D2 1.26883 -0.00025 -0.00072 -0.02708 -0.02764 1.24119 D3 -0.84328 0.00021 -0.00050 -0.07485 -0.07563 -0.91891 D4 1.25902 -0.00014 -0.00064 -0.03973 -0.04004 1.21898 D5 -0.75231 0.00096 -0.00073 -0.00438 -0.00477 -0.75708 D6 -2.86443 0.00143 -0.00051 -0.05215 -0.05276 -2.91718 D7 -0.85020 -0.00008 -0.00056 -0.06497 -0.06559 -0.91579 D8 -2.86153 0.00102 -0.00065 -0.02962 -0.03032 -2.89185 D9 1.30954 0.00149 -0.00043 -0.07738 -0.07831 1.23123 D10 2.61394 0.00090 0.00059 -0.20406 -0.20345 2.41048 D11 -0.54902 0.00012 0.00032 -0.16982 -0.16966 -0.71868 D12 -1.64900 -0.00077 0.00063 -0.23514 -0.23433 -1.88334 D13 1.47122 -0.00155 0.00036 -0.20090 -0.20054 1.27069 D14 0.46433 0.00009 0.00053 -0.19787 -0.19727 0.26706 D15 -2.69863 -0.00069 0.00026 -0.16362 -0.16347 -2.86210 D16 -0.31116 0.00105 -0.00087 0.16129 0.16067 -0.15049 D17 2.83474 0.00071 -0.00095 0.17719 0.17647 3.01121 D18 1.85506 0.00214 -0.00072 0.14323 0.14248 1.99755 D19 -1.28222 0.00181 -0.00080 0.15913 0.15829 -1.12393 D20 -2.41589 -0.00043 -0.00072 0.11315 0.11223 -2.30367 D21 0.73000 -0.00077 -0.00080 0.12905 0.12803 0.85804 D22 3.13888 -0.00012 -0.00001 0.00438 0.00437 -3.13993 D23 -0.01571 -0.00014 0.00001 -0.00817 -0.00815 -0.02386 D24 -0.00721 0.00023 0.00007 -0.01222 -0.01216 -0.01936 D25 3.12139 0.00022 0.00009 -0.02476 -0.02468 3.09671 D26 3.11235 -0.00048 -0.00017 0.01778 0.01774 3.13009 D27 -0.04983 0.00006 -0.00010 0.01851 0.01854 -0.03128 D28 -0.00702 0.00030 0.00011 -0.01755 -0.01757 -0.02459 D29 3.11399 0.00084 0.00018 -0.01682 -0.01677 3.09722 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.418675 0.001800 NO RMS Displacement 0.134689 0.001200 NO Predicted change in Energy=-1.864182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449868 -1.189220 1.443279 2 1 0 -1.420386 -0.857587 1.084349 3 1 0 -0.097788 -0.401398 2.115439 4 6 0 0.499954 -1.283761 0.232714 5 1 0 1.453744 -1.689712 0.571284 6 1 0 0.731784 -0.270655 -0.101806 7 6 0 0.026538 -2.098422 -0.948313 8 6 0 -1.032359 -2.869748 -1.019840 9 1 0 0.672190 -2.023704 -1.809561 10 1 0 -1.285639 -3.413799 -1.911578 11 1 0 -1.695040 -3.023595 -0.192632 12 6 0 -0.637779 -2.436237 2.268626 13 6 0 0.094267 -3.521884 2.271808 14 1 0 -1.502105 -2.386253 2.914716 15 1 0 -0.127008 -4.354608 2.914042 16 1 0 0.946184 -3.668594 1.631910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086608 0.000000 3 H 1.093812 1.737964 0.000000 4 C 1.541612 2.143505 2.163449 0.000000 5 H 2.152814 3.035835 2.539965 1.090477 0.000000 6 H 2.151128 2.526517 2.370962 1.091802 1.728583 7 C 2.602560 2.786571 3.504557 1.510834 2.124414 8 C 3.038161 2.937171 4.098311 2.536185 3.178816 9 H 3.540670 3.756784 4.316291 2.179007 2.528003 10 H 4.111244 3.940553 5.167438 3.510469 4.079375 11 H 2.755283 2.529369 3.841135 2.833009 3.503948 12 C 1.507169 2.122998 2.110835 2.601457 2.795128 13 C 2.534535 3.286748 3.130299 3.054780 2.845491 14 H 2.169151 2.386155 2.559413 3.523756 3.835868 15 H 3.505291 4.153283 4.033174 4.124646 3.884452 16 H 2.851637 3.715136 3.463848 2.800767 2.301851 6 7 8 9 10 6 H 0.000000 7 C 2.134168 0.000000 8 C 3.272655 1.311992 0.000000 9 H 2.448093 1.078980 2.060324 0.000000 10 H 4.150256 2.092823 1.074867 2.403303 0.000000 11 H 3.671021 2.095430 1.071022 3.036119 1.809597 12 C 3.490616 3.302141 3.340305 4.303233 4.341596 13 C 4.075655 3.521365 3.539706 4.385900 4.406421 14 H 4.308760 4.164443 3.991887 5.213232 4.939213 15 H 5.148936 4.475684 4.301151 5.327688 5.051155 16 H 3.820697 3.157331 3.403610 3.824194 4.195505 11 12 13 14 15 11 H 0.000000 12 C 2.742368 0.000000 13 C 3.085998 1.309402 0.000000 14 H 3.177899 1.080272 2.061891 0.000000 15 H 3.725822 2.087486 1.074643 2.401107 0.000000 16 H 3.274300 2.105481 1.075525 3.046983 1.807269 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 -0.563245 1.034627 -0.518674 2 1 0 -0.157403 1.020374 -1.526546 3 1 0 -1.105823 1.980359 -0.431352 4 6 0 0.618195 1.035457 0.471662 5 1 0 0.221004 0.971542 1.485218 6 1 0 1.105008 2.011590 0.424634 7 6 0 1.659412 -0.045405 0.297810 8 6 0 1.611126 -1.087192 -0.498225 9 1 0 2.521847 0.081161 0.933724 10 1 0 2.408259 -1.806418 -0.549519 11 1 0 0.770117 -1.298594 -1.126795 12 6 0 -1.571098 -0.078048 -0.385470 13 6 0 -1.741775 -0.898455 0.620680 14 1 0 -2.201701 -0.180340 -1.256598 15 1 0 -2.504787 -1.655173 0.613782 16 1 0 -1.132213 -0.890408 1.506752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2482412 2.5982075 2.1522773 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 223.5408811048 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) = -231.686102942 A.U. after 13 cycles Convg = 0.2646D-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 -0.002165049 0.006442538 -0.004598993 2 1 -0.000583782 -0.000649490 0.000831010 3 1 0.000478207 -0.002391820 -0.003683142 4 6 0.008998380 0.000997986 0.008278726 5 1 -0.000836627 0.000192888 -0.001510035 6 1 -0.003495900 -0.003280800 -0.000821778 7 6 0.005108237 0.002088994 -0.003224065 8 6 -0.006977429 -0.003837727 0.000738416 9 1 -0.001250849 0.000621268 0.000492425 10 1 0.002529789 0.001425178 -0.000571919 11 1 -0.000116549 0.001689503 0.001246382 12 6 -0.010190929 0.002489828 0.001516305 13 6 0.008399843 -0.009824998 -0.001073240 14 1 0.003454992 -0.000784007 0.001573110 15 1 -0.001767523 0.001720472 0.000731184 16 1 -0.001584808 0.003100186 0.000075614 ------------------------------------------------------------------- Cartesian Forces: Max 0.010190929 RMS 0.003818934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006970446 RMS 0.001993577 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.82D-04 DEPred=-1.86D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00238 0.00996 0.01283 0.01457 Eigenvalues --- 0.02682 0.02690 0.02695 0.02712 0.03451 Eigenvalues --- 0.05172 0.05225 0.05574 0.09952 0.10114 Eigenvalues --- 0.13319 0.13882 0.15504 0.15982 0.16000 Eigenvalues --- 0.16044 0.16093 0.16444 0.21698 0.21991 Eigenvalues --- 0.23396 0.26899 0.28628 0.29167 0.36680 Eigenvalues --- 0.37016 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37375 0.37624 0.54048 Eigenvalues --- 0.57918 1.09402 RFO step: Lambda=-1.64826041D-03 EMin= 1.42423918D-03 Quartic linear search produced a step of -0.29217. Iteration 1 RMS(Cart)= 0.07573878 RMS(Int)= 0.00304035 Iteration 2 RMS(Cart)= 0.00413486 RMS(Int)= 0.00012576 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00012560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00005 -0.00190 0.00113 -0.00076 2.05263 R2 2.06700 -0.00383 -0.00325 -0.00436 -0.00760 2.05940 R3 2.91322 -0.00119 -0.00090 -0.00085 -0.00176 2.91147 R4 2.84814 0.00449 0.00569 0.00769 0.01338 2.86152 R5 2.06070 -0.00127 -0.00266 -0.00102 -0.00368 2.05702 R6 2.06321 -0.00353 -0.00316 -0.00370 -0.00686 2.05635 R7 2.85506 0.00018 0.00123 0.00023 0.00146 2.85652 R8 2.47931 0.00403 0.00319 0.00314 0.00633 2.48564 R9 2.03898 -0.00110 -0.00091 -0.00188 -0.00279 2.03619 R10 2.03120 -0.00084 -0.00062 -0.00132 -0.00194 2.02926 R11 2.02394 0.00079 0.00129 0.00016 0.00146 2.02540 R12 2.47441 0.00697 0.00451 0.00522 0.00973 2.48414 R13 2.04142 -0.00186 -0.00202 -0.00153 -0.00355 2.03787 R14 2.03078 -0.00053 -0.00068 -0.00049 -0.00118 2.02960 R15 2.03245 -0.00172 -0.00106 -0.00283 -0.00390 2.02855 A1 1.84487 0.00014 0.00527 -0.00161 0.00375 1.84862 A2 1.88560 0.00253 0.00514 0.01177 0.01691 1.90251 A3 1.89869 -0.00001 0.00308 -0.00064 0.00241 1.90110 A4 1.90541 -0.00215 -0.00430 -0.01291 -0.01718 1.88823 A5 1.87501 0.00171 0.00237 0.00125 0.00364 1.87865 A6 2.04440 -0.00204 -0.01030 0.00168 -0.00865 2.03575 A7 1.89433 0.00173 0.00872 0.00830 0.01694 1.91127 A8 1.89075 0.00090 -0.00173 0.00066 -0.00108 1.88967 A9 2.04188 -0.00238 -0.01491 0.00159 -0.01333 2.02855 A10 1.82848 0.00048 0.00568 0.00531 0.01101 1.83949 A11 1.89235 0.00093 0.00577 0.00040 0.00612 1.89847 A12 1.90432 -0.00135 -0.00182 -0.01563 -0.01731 1.88701 A13 2.23004 -0.00217 -0.01050 -0.00323 -0.01391 2.21613 A14 1.98135 0.00119 0.00621 0.00413 0.01017 1.99152 A15 2.07162 0.00099 0.00434 -0.00036 0.00379 2.07542 A16 2.13292 -0.00271 -0.00573 -0.00335 -0.00909 2.12383 A17 2.14328 -0.00032 -0.00382 0.00091 -0.00293 2.14035 A18 2.00673 0.00305 0.00961 0.00259 0.01219 2.01893 A19 2.23652 -0.00398 -0.01121 0.00166 -0.01004 2.22648 A20 1.97033 0.00398 0.00980 0.00554 0.01483 1.98516 A21 2.07627 0.00001 0.00138 -0.00666 -0.00577 2.07050 A22 2.12799 -0.00136 -0.00326 -0.00321 -0.00650 2.12149 A23 2.15854 -0.00237 -0.00583 -0.00268 -0.00855 2.14999 A24 1.99650 0.00374 0.00908 0.00615 0.01520 2.01170 D1 -3.06593 0.00061 0.01838 0.00654 0.02489 -3.04104 D2 1.24119 -0.00128 0.00808 -0.00419 0.00380 1.24500 D3 -0.91891 0.00154 0.02210 0.01509 0.03722 -0.88169 D4 1.21898 0.00021 0.01170 0.00886 0.02057 1.23955 D5 -0.75708 -0.00168 0.00139 -0.00187 -0.00051 -0.75759 D6 -2.91718 0.00114 0.01541 0.01741 0.03290 -2.88428 D7 -0.91579 0.00120 0.01916 0.01661 0.03578 -0.88001 D8 -2.89185 -0.00069 0.00886 0.00589 0.01470 -2.87716 D9 1.23123 0.00213 0.02288 0.02516 0.04811 1.27934 D10 2.41048 0.00041 0.05944 -0.14179 -0.08224 2.32825 D11 -0.71868 -0.00091 0.04957 -0.19462 -0.14514 -0.86381 D12 -1.88334 0.00144 0.06846 -0.14333 -0.07477 -1.95811 D13 1.27069 0.00012 0.05859 -0.19617 -0.13767 1.13302 D14 0.26706 -0.00147 0.05764 -0.15829 -0.10056 0.16649 D15 -2.86210 -0.00279 0.04776 -0.21112 -0.16346 -3.02557 D16 -0.15049 -0.00008 -0.04694 0.14949 0.10260 -0.04790 D17 3.01121 -0.00097 -0.05156 0.11697 0.06542 3.07663 D18 1.99755 0.00126 -0.04163 0.16209 0.12051 2.11806 D19 -1.12393 0.00037 -0.04625 0.12957 0.08334 -1.04060 D20 -2.30367 0.00162 -0.03279 0.16051 0.12767 -2.17599 D21 0.85804 0.00073 -0.03741 0.12798 0.09050 0.94853 D22 -3.13993 -0.00036 -0.00128 -0.01466 -0.01591 3.12734 D23 -0.02386 0.00037 0.00238 -0.00707 -0.00466 -0.02852 D24 -0.01936 0.00057 0.00355 0.01938 0.02291 0.00354 D25 3.09671 0.00130 0.00721 0.02697 0.03415 3.13087 D26 3.13009 -0.00082 -0.00518 -0.03186 -0.03690 3.09320 D27 -0.03128 -0.00043 -0.00542 -0.01563 -0.02090 -0.05218 D28 -0.02459 0.00059 0.00513 0.02384 0.02883 0.00424 D29 3.09722 0.00098 0.00490 0.04008 0.04483 -3.14114 Item Value Threshold Converged? Maximum Force 0.006970 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.264660 0.001800 NO RMS Displacement 0.075959 0.001200 NO Predicted change in Energy=-1.216584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486391 -1.208575 1.426470 2 1 0 -1.464216 -0.928599 1.045273 3 1 0 -0.172441 -0.390131 2.073946 4 6 0 0.504102 -1.297951 0.249763 5 1 0 1.460059 -1.676418 0.607257 6 1 0 0.706669 -0.288685 -0.103039 7 6 0 0.063127 -2.129680 -0.932913 8 6 0 -1.049728 -2.822336 -1.042020 9 1 0 0.752513 -2.117583 -1.760933 10 1 0 -1.284576 -3.376014 -1.931635 11 1 0 -1.772158 -2.883543 -0.252660 12 6 0 -0.630818 -2.445567 2.287835 13 6 0 0.109541 -3.531484 2.261484 14 1 0 -1.414521 -2.372252 3.024971 15 1 0 -0.052811 -4.339227 2.950477 16 1 0 0.908338 -3.681131 1.560161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086204 0.000000 3 H 1.089790 1.736893 0.000000 4 C 1.540682 2.154886 2.146972 0.000000 5 H 2.163020 3.049997 2.543770 1.088528 0.000000 6 H 2.146856 2.537884 2.349977 1.088173 1.731450 7 C 2.591735 2.772832 3.481770 1.511607 2.128141 8 C 3.002501 2.848655 4.049012 2.531174 3.214385 9 H 3.538462 3.768603 4.306498 2.185499 2.510691 10 H 4.075752 3.857991 5.118302 3.503743 4.107021 11 H 2.697812 2.366699 3.766868 2.819200 3.555817 12 C 1.514252 2.130659 2.116760 2.599770 2.790646 13 C 2.539348 3.275804 3.159554 3.031727 2.828717 14 H 2.184210 2.450675 2.525077 3.540764 3.820044 15 H 3.508785 4.153824 4.046972 4.105286 3.856165 16 H 2.841949 3.670226 3.501820 2.749564 2.287203 6 7 8 9 10 6 H 0.000000 7 C 2.119457 0.000000 8 C 3.222732 1.315342 0.000000 9 H 2.468923 1.077505 2.064361 0.000000 10 H 4.103708 2.089761 1.073838 2.400525 0.000000 11 H 3.591692 2.097456 1.071793 3.039004 1.816376 12 C 3.486731 3.309768 3.377185 4.291119 4.370018 13 C 4.057496 3.488750 3.572105 4.311886 4.421535 14 H 4.315686 4.231682 4.108049 5.259826 5.058890 15 H 5.129100 4.469481 4.385754 5.270828 5.126407 16 H 3.783596 3.055618 3.367922 3.674048 4.134563 11 12 13 14 15 11 H 0.000000 12 C 2.819325 0.000000 13 C 3.206483 1.314550 0.000000 14 H 3.336493 1.078394 2.061431 0.000000 15 H 3.916026 2.087855 1.074020 2.393491 0.000000 16 H 3.332795 2.103600 1.073464 3.042122 1.813801 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 -0.548671 1.016326 -0.531965 2 1 0 -0.124535 0.968301 -1.530785 3 1 0 -1.064388 1.974491 -0.471986 4 6 0 0.595820 1.020812 0.499452 5 1 0 0.180101 0.965700 1.503958 6 1 0 1.098318 1.984602 0.447249 7 6 0 1.638946 -0.062169 0.344544 8 6 0 1.645650 -1.033027 -0.542875 9 1 0 2.455834 0.010443 1.043427 10 1 0 2.440884 -1.753426 -0.584781 11 1 0 0.859583 -1.166868 -1.259064 12 6 0 -1.588906 -0.074499 -0.387154 13 6 0 -1.732846 -0.917268 0.611377 14 1 0 -2.302451 -0.104017 -1.195187 15 1 0 -2.536827 -1.629022 0.634629 16 1 0 -1.066469 -0.951249 1.452275 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2936636 2.5672855 2.1697933 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 223.5669715766 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) = -231.687356920 A.U. after 12 cycles Convg = 0.7317D-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 -0.000525189 0.001122456 -0.002217731 2 1 0.000016762 -0.000019360 -0.000088670 3 1 -0.000155155 -0.001351012 -0.000390092 4 6 0.003314101 -0.000266748 0.003257819 5 1 -0.001009786 0.000288553 0.000037700 6 1 -0.001382048 -0.000453830 -0.000388661 7 6 -0.000565818 0.000038304 -0.001842667 8 6 -0.001775142 -0.000550662 -0.000053622 9 1 0.000023629 -0.000333608 0.000386837 10 1 0.001074865 0.000570081 -0.000420360 11 1 0.000475331 0.000069305 0.000559033 12 6 -0.000185340 0.001758512 0.003172111 13 6 0.002817324 -0.002518723 -0.000871372 14 1 0.000360013 -0.000291679 -0.000670417 15 1 -0.001301369 0.000686416 0.000112748 16 1 -0.001182178 0.001251997 -0.000582657 ------------------------------------------------------------------- Cartesian Forces: Max 0.003314101 RMS 0.001270786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001996495 RMS 0.000679061 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 Update second derivatives using D2CorX and points 5 6 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2269D+00 Trust test= 1.03D+00 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00239 0.00989 0.01280 0.01736 Eigenvalues --- 0.02680 0.02693 0.02708 0.02807 0.03515 Eigenvalues --- 0.04705 0.05219 0.05637 0.09858 0.10100 Eigenvalues --- 0.13123 0.13475 0.13872 0.15982 0.16027 Eigenvalues --- 0.16051 0.16087 0.16200 0.21499 0.21989 Eigenvalues --- 0.22890 0.26954 0.28391 0.29848 0.36136 Eigenvalues --- 0.36988 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37374 0.37406 0.53940 Eigenvalues --- 0.57441 1.09729 RFO step: Lambda=-6.57671890D-04 EMin= 1.49336694D-03 Quartic linear search produced a step of 0.23078. Iteration 1 RMS(Cart)= 0.08195408 RMS(Int)= 0.00465569 Iteration 2 RMS(Cart)= 0.00723095 RMS(Int)= 0.00009588 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00009456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05263 0.00001 -0.00018 0.00116 0.00099 2.05362 R2 2.05940 -0.00129 -0.00175 -0.00258 -0.00434 2.05507 R3 2.91147 -0.00104 -0.00041 -0.00366 -0.00407 2.90740 R4 2.86152 -0.00011 0.00309 -0.00203 0.00106 2.86258 R5 2.05702 -0.00097 -0.00085 -0.00183 -0.00268 2.05434 R6 2.05635 -0.00055 -0.00158 -0.00037 -0.00195 2.05439 R7 2.85652 0.00141 0.00034 0.00463 0.00496 2.86149 R8 2.48564 0.00014 0.00146 -0.00290 -0.00144 2.48419 R9 2.03619 -0.00029 -0.00064 -0.00034 -0.00099 2.03520 R10 2.02926 -0.00018 -0.00045 -0.00024 -0.00069 2.02857 R11 2.02540 0.00009 0.00034 0.00003 0.00037 2.02576 R12 2.48414 0.00069 0.00225 -0.00174 0.00050 2.48464 R13 2.03787 -0.00074 -0.00082 -0.00178 -0.00260 2.03527 R14 2.02960 -0.00025 -0.00027 -0.00050 -0.00077 2.02883 R15 2.02855 -0.00067 -0.00090 -0.00194 -0.00284 2.02571 A1 1.84862 0.00003 0.00087 0.00149 0.00245 1.85108 A2 1.90251 0.00058 0.00390 0.00869 0.01257 1.91508 A3 1.90110 0.00039 0.00056 0.00733 0.00783 1.90893 A4 1.88823 0.00003 -0.00396 -0.00719 -0.01123 1.87700 A5 1.87865 -0.00010 0.00084 -0.01104 -0.01034 1.86831 A6 2.03575 -0.00087 -0.00200 0.00041 -0.00171 2.03405 A7 1.91127 -0.00038 0.00391 0.00214 0.00597 1.91723 A8 1.88967 -0.00037 -0.00025 -0.01034 -0.01073 1.87894 A9 2.02855 0.00069 -0.00308 0.00816 0.00494 2.03349 A10 1.83949 0.00057 0.00254 0.00639 0.00901 1.84850 A11 1.89847 0.00022 0.00141 0.00769 0.00905 1.90752 A12 1.88701 -0.00073 -0.00399 -0.01441 -0.01849 1.86852 A13 2.21613 0.00060 -0.00321 0.00980 0.00654 2.22267 A14 1.99152 -0.00032 0.00235 -0.00674 -0.00444 1.98708 A15 2.07542 -0.00029 0.00088 -0.00294 -0.00211 2.07331 A16 2.12383 -0.00129 -0.00210 -0.00886 -0.01097 2.11286 A17 2.14035 0.00000 -0.00068 0.00200 0.00131 2.14166 A18 2.01893 0.00128 0.00281 0.00673 0.00952 2.02845 A19 2.22648 -0.00187 -0.00232 -0.00435 -0.00700 2.21948 A20 1.98516 0.00106 0.00342 0.00231 0.00539 1.99055 A21 2.07050 0.00083 -0.00133 0.00428 0.00261 2.07310 A22 2.12149 -0.00080 -0.00150 -0.00498 -0.00667 2.11482 A23 2.14999 -0.00120 -0.00197 -0.00674 -0.00891 2.14108 A24 2.01170 0.00200 0.00351 0.01160 0.01491 2.02661 D1 -3.04104 -0.00009 0.00574 -0.00296 0.00274 -3.03830 D2 1.24500 -0.00037 0.00088 -0.00606 -0.00521 1.23979 D3 -0.88169 0.00040 0.00859 0.01532 0.02387 -0.85782 D4 1.23955 -0.00045 0.00475 -0.00543 -0.00064 1.23892 D5 -0.75759 -0.00073 -0.00012 -0.00853 -0.00858 -0.76617 D6 -2.88428 0.00004 0.00759 0.01285 0.02050 -2.86378 D7 -0.88001 0.00026 0.00826 0.01448 0.02271 -0.85731 D8 -2.87716 -0.00002 0.00339 0.01137 0.01476 -2.86240 D9 1.27934 0.00076 0.01110 0.03276 0.04384 1.32318 D10 2.32825 -0.00061 -0.01898 -0.15096 -0.16990 2.15834 D11 -0.86381 0.00001 -0.03350 -0.09726 -0.13077 -0.99458 D12 -1.95811 -0.00043 -0.01726 -0.15126 -0.16852 -2.12663 D13 1.13302 0.00020 -0.03177 -0.09756 -0.12938 1.00364 D14 0.16649 -0.00106 -0.02321 -0.16908 -0.19226 -0.02577 D15 -3.02557 -0.00044 -0.03772 -0.11539 -0.15312 3.10450 D16 -0.04790 -0.00023 0.02368 0.00584 0.02955 -0.01835 D17 3.07663 -0.00016 0.01510 0.01391 0.02902 3.10565 D18 2.11806 -0.00005 0.02781 0.02112 0.04899 2.16705 D19 -1.04060 0.00002 0.01923 0.02919 0.04847 -0.99213 D20 -2.17599 0.00035 0.02947 0.02507 0.05447 -2.12152 D21 0.94853 0.00042 0.02089 0.03314 0.05395 1.00248 D22 3.12734 -0.00006 -0.00367 -0.00006 -0.00373 3.12362 D23 -0.02852 -0.00028 -0.00108 -0.01149 -0.01256 -0.04108 D24 0.00354 -0.00013 0.00529 -0.00844 -0.00316 0.00038 D25 3.13087 -0.00036 0.00788 -0.01987 -0.01200 3.11887 D26 3.09320 0.00074 -0.00851 0.04422 0.03573 3.12893 D27 -0.05218 -0.00019 -0.00482 0.00334 -0.00145 -0.05363 D28 0.00424 0.00008 0.00665 -0.01172 -0.00510 -0.00086 D29 -3.14114 -0.00084 0.01035 -0.05260 -0.04228 3.09976 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.313041 0.001800 NO RMS Displacement 0.081821 0.001200 NO Predicted change in Energy=-4.204844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502351 -1.205840 1.431603 2 1 0 -1.491609 -0.968673 1.049377 3 1 0 -0.209692 -0.362517 2.052731 4 6 0 0.497833 -1.292303 0.265745 5 1 0 1.463556 -1.631225 0.632248 6 1 0 0.657772 -0.283651 -0.106963 7 6 0 0.085124 -2.142733 -0.917193 8 6 0 -1.025171 -2.833040 -1.054440 9 1 0 0.800285 -2.145115 -1.722445 10 1 0 -1.222822 -3.391834 -1.949441 11 1 0 -1.769950 -2.891093 -0.285616 12 6 0 -0.590885 -2.415824 2.338664 13 6 0 0.073961 -3.544413 2.224612 14 1 0 -1.276008 -2.298474 3.161343 15 1 0 -0.056037 -4.340020 2.933662 16 1 0 0.742684 -3.742423 1.410547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.087495 1.737083 0.000000 4 C 1.538529 2.162567 2.135044 0.000000 5 H 2.164419 3.057118 2.535182 1.087112 0.000000 6 H 2.136236 2.534998 2.328732 1.087139 1.735419 7 C 2.596100 2.780629 3.475131 1.514233 2.135997 8 C 3.016873 2.849469 4.052530 2.536986 3.237752 9 H 3.539367 3.784150 4.295307 2.184414 2.499719 10 H 4.090122 3.864824 5.120603 3.503674 4.120860 11 H 2.719508 2.356985 3.781001 2.828952 3.589611 12 C 1.514813 2.137243 2.107875 2.597037 2.783555 13 C 2.535729 3.235216 3.199135 3.014768 2.850769 14 H 2.187326 2.505046 2.472647 3.541664 3.787711 15 H 3.504063 4.120361 4.076786 4.088170 3.865649 16 H 2.825740 3.579971 3.569760 2.715439 2.362745 6 7 8 9 10 6 H 0.000000 7 C 2.107270 0.000000 8 C 3.198342 1.314578 0.000000 9 H 2.468834 1.076983 2.061980 0.000000 10 H 4.073347 2.082429 1.073473 2.387215 0.000000 11 H 3.567143 2.097673 1.071987 3.037610 1.821649 12 C 3.476550 3.336491 3.446132 4.301308 4.442948 13 C 4.050882 3.440315 3.530768 4.250275 4.373516 14 H 4.298935 4.302487 4.256936 5.309039 5.226698 15 H 5.119478 4.435886 4.372090 5.218259 5.109319 16 H 3.777983 2.899960 3.166773 3.517151 3.908407 11 12 13 14 15 11 H 0.000000 12 C 2.915977 0.000000 13 C 3.182464 1.314816 0.000000 14 H 3.532237 1.077016 2.062097 0.000000 15 H 3.924365 2.083894 1.073612 2.389158 0.000000 16 H 3.148819 2.097540 1.071961 3.037333 1.820702 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 -0.575277 1.019854 -0.511989 2 1 0 -0.169051 0.966423 -1.518518 3 1 0 -1.078242 1.981448 -0.441229 4 6 0 0.572946 1.020588 0.512049 5 1 0 0.168752 0.968429 1.519879 6 1 0 1.076407 1.981588 0.442219 7 6 0 1.631357 -0.048800 0.341524 8 6 0 1.671620 -0.992427 -0.572840 9 1 0 2.432109 0.012661 1.059097 10 1 0 2.484061 -1.693061 -0.610218 11 1 0 0.898864 -1.123784 -1.304106 12 6 0 -1.634729 -0.049135 -0.340282 13 6 0 -1.668231 -0.994928 0.572458 14 1 0 -2.437430 0.009472 -1.055964 15 1 0 -2.476784 -1.700108 0.612527 16 1 0 -0.884802 -1.133976 1.290792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3034577 2.5838667 2.1587217 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 223.6590101937 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) = -231.687647774 A.U. after 12 cycles Convg = 0.6203D-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 0.001361960 0.000137693 0.001621595 2 1 0.000409428 -0.000440139 -0.000281589 3 1 -0.000577228 0.000505540 0.000236972 4 6 -0.000763973 0.000485154 -0.001140942 5 1 -0.000946632 -0.000354021 0.000410701 6 1 0.000449980 0.000555084 -0.000179608 7 6 0.001931067 0.000075346 0.000217755 8 6 -0.001168907 -0.001138618 0.000158783 9 1 0.000045713 0.000084606 -0.000264955 10 1 -0.000289616 0.000120603 -0.000141682 11 1 0.000027496 0.000217722 0.000145826 12 6 -0.001436572 0.000402986 -0.000722099 13 6 -0.000493508 -0.002029847 -0.001165637 14 1 0.000387757 0.000505184 0.000416907 15 1 0.000333744 0.000238223 0.000361339 16 1 0.000729289 0.000634483 0.000326634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029847 RMS 0.000743998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001611884 RMS 0.000483147 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 6 7 DE= -2.91D-04 DEPred=-4.20D-04 R= 6.92D-01 SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.0634D+00 1.2477D+00 Trust test= 6.92D-01 RLast= 4.16D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 0 0 Eigenvalues --- 0.00168 0.00234 0.01005 0.01277 0.01896 Eigenvalues --- 0.02666 0.02691 0.02708 0.03405 0.03649 Eigenvalues --- 0.04733 0.05258 0.05655 0.09847 0.10121 Eigenvalues --- 0.12382 0.13335 0.13989 0.15974 0.16004 Eigenvalues --- 0.16040 0.16068 0.16241 0.21420 0.22039 Eigenvalues --- 0.22534 0.26980 0.28452 0.29623 0.36060 Eigenvalues --- 0.36988 0.37193 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37373 0.37593 0.53932 Eigenvalues --- 0.57669 1.10198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.82092587D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79443 0.20557 Iteration 1 RMS(Cart)= 0.00906543 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05362 -0.00037 -0.00020 -0.00054 -0.00075 2.05287 R2 2.05507 0.00037 0.00089 -0.00030 0.00059 2.05566 R3 2.90740 0.00013 0.00084 -0.00032 0.00052 2.90791 R4 2.86258 -0.00024 -0.00022 -0.00040 -0.00062 2.86196 R5 2.05434 -0.00059 0.00055 -0.00222 -0.00167 2.05268 R6 2.05439 0.00064 0.00040 0.00107 0.00147 2.05587 R7 2.86149 0.00012 -0.00102 0.00271 0.00169 2.86318 R8 2.48419 0.00161 0.00030 0.00149 0.00178 2.48597 R9 2.03520 0.00023 0.00020 0.00020 0.00040 2.03560 R10 2.02857 0.00011 0.00014 0.00007 0.00021 2.02878 R11 2.02576 0.00007 -0.00008 -0.00002 -0.00009 2.02567 R12 2.48464 0.00132 -0.00010 0.00150 0.00140 2.48604 R13 2.03527 0.00013 0.00054 -0.00047 0.00006 2.03533 R14 2.02883 0.00002 0.00016 -0.00019 -0.00003 2.02881 R15 2.02571 0.00009 0.00058 -0.00073 -0.00014 2.02557 A1 1.85108 -0.00016 -0.00050 -0.00003 -0.00053 1.85055 A2 1.91508 -0.00023 -0.00258 -0.00342 -0.00601 1.90907 A3 1.90893 0.00021 -0.00161 -0.00151 -0.00313 1.90580 A4 1.87700 0.00076 0.00231 0.00558 0.00790 1.88490 A5 1.86831 0.00035 0.00212 0.00189 0.00402 1.87233 A6 2.03405 -0.00084 0.00035 -0.00203 -0.00168 2.03236 A7 1.91723 -0.00056 -0.00123 -0.00681 -0.00802 1.90921 A8 1.87894 0.00047 0.00221 0.00242 0.00463 1.88357 A9 2.03349 -0.00046 -0.00102 0.00174 0.00072 2.03421 A10 1.84850 0.00009 -0.00185 0.00392 0.00207 1.85056 A11 1.90752 0.00025 -0.00186 -0.00029 -0.00215 1.90537 A12 1.86852 0.00029 0.00380 -0.00041 0.00338 1.87191 A13 2.22267 -0.00113 -0.00134 -0.00032 -0.00167 2.22101 A14 1.98708 0.00063 0.00091 0.00018 0.00109 1.98817 A15 2.07331 0.00050 0.00043 0.00005 0.00048 2.07378 A16 2.11286 0.00038 0.00225 -0.00140 0.00085 2.11371 A17 2.14166 -0.00042 -0.00027 -0.00123 -0.00150 2.14016 A18 2.02845 0.00005 -0.00196 0.00273 0.00077 2.02922 A19 2.21948 -0.00056 0.00144 -0.00324 -0.00179 2.21769 A20 1.99055 0.00003 -0.00111 0.00058 -0.00051 1.99004 A21 2.07310 0.00053 -0.00054 0.00258 0.00206 2.07516 A22 2.11482 0.00009 0.00137 -0.00140 -0.00013 2.11468 A23 2.14108 -0.00033 0.00183 -0.00363 -0.00190 2.13918 A24 2.02661 0.00028 -0.00307 0.00585 0.00268 2.02929 D1 -3.03830 0.00040 -0.00056 0.02082 0.02024 -3.01806 D2 1.23979 0.00032 0.00107 0.01839 0.01946 1.25925 D3 -0.85782 -0.00011 -0.00491 0.01594 0.01103 -0.84679 D4 1.23892 0.00030 0.00013 0.01959 0.01972 1.25863 D5 -0.76617 0.00023 0.00176 0.01716 0.01893 -0.74724 D6 -2.86378 -0.00020 -0.00421 0.01471 0.01050 -2.85329 D7 -0.85731 -0.00017 -0.00467 0.01422 0.00956 -0.84775 D8 -2.86240 -0.00025 -0.00303 0.01180 0.00877 -2.85363 D9 1.32318 -0.00068 -0.00901 0.00934 0.00034 1.32351 D10 2.15834 -0.00016 0.03493 -0.04569 -0.01077 2.14758 D11 -0.99458 -0.00049 0.02688 -0.05295 -0.02607 -1.02065 D12 -2.12663 -0.00007 0.03464 -0.04548 -0.01084 -2.13747 D13 1.00364 -0.00039 0.02660 -0.05274 -0.02614 0.97750 D14 -0.02577 0.00063 0.03952 -0.03815 0.00136 -0.02440 D15 3.10450 0.00030 0.03148 -0.04541 -0.01394 3.09056 D16 -0.01835 0.00049 -0.00607 0.00861 0.00254 -0.01581 D17 3.10565 0.00037 -0.00597 0.00260 -0.00336 3.10229 D18 2.16705 -0.00042 -0.01007 0.00044 -0.00963 2.15742 D19 -0.99213 -0.00054 -0.00996 -0.00557 -0.01554 -1.00767 D20 -2.12152 -0.00004 -0.01120 0.00467 -0.00652 -2.12805 D21 1.00248 -0.00016 -0.01109 -0.00134 -0.01242 0.99005 D22 3.12362 -0.00031 0.00077 -0.01165 -0.01088 3.11273 D23 -0.04108 0.00003 0.00258 -0.00599 -0.00340 -0.04448 D24 0.00038 -0.00018 0.00065 -0.00538 -0.00473 -0.00435 D25 3.11887 0.00015 0.00247 0.00029 0.00275 3.12162 D26 3.12893 -0.00064 -0.00735 -0.01220 -0.01955 3.10938 D27 -0.05363 0.00065 0.00030 0.01266 0.01295 -0.04068 D28 -0.00086 -0.00029 0.00105 -0.00462 -0.00357 -0.00443 D29 3.09976 0.00100 0.00869 0.02024 0.02893 3.12869 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.026060 0.001800 NO RMS Displacement 0.009080 0.001200 NO Predicted change in Energy=-7.035643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503977 -1.206600 1.431448 2 1 0 -1.491630 -0.978538 1.040752 3 1 0 -0.223482 -0.358685 2.052486 4 6 0 0.497967 -1.295028 0.266889 5 1 0 1.455819 -1.644915 0.641047 6 1 0 0.670341 -0.286799 -0.103691 7 6 0 0.086098 -2.144945 -0.917853 8 6 0 -1.027656 -2.831115 -1.056845 9 1 0 0.800862 -2.146356 -1.723743 10 1 0 -1.231029 -3.382371 -1.955369 11 1 0 -1.772034 -2.886624 -0.287514 12 6 0 -0.594084 -2.417136 2.337069 13 6 0 0.072570 -3.545346 2.221315 14 1 0 -1.269753 -2.294603 3.166824 15 1 0 -0.044196 -4.335721 2.938451 16 1 0 0.750875 -3.734396 1.413170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086331 0.000000 3 H 1.087807 1.736670 0.000000 4 C 1.538801 2.158130 2.141398 0.000000 5 H 2.158160 3.048160 2.542951 1.086230 0.000000 6 H 2.140492 2.542119 2.335206 1.087919 1.736689 7 C 2.597672 2.772340 3.479868 1.515127 2.134558 8 C 3.017432 2.836764 4.053091 2.537590 3.233814 9 H 3.541324 3.776473 4.301738 2.186119 2.504524 10 H 4.090613 3.850074 5.120618 3.504976 4.120592 11 H 2.717588 2.341732 3.776783 2.827268 3.580936 12 C 1.514485 2.134383 2.110818 2.595640 2.770364 13 C 2.534961 3.229389 3.204833 3.010759 2.832359 14 H 2.186708 2.510267 2.466619 3.540283 3.772318 15 H 3.503406 4.119103 4.078467 4.083748 3.842986 16 H 2.822187 3.572433 3.571207 2.707108 2.336460 6 7 8 9 10 6 H 0.000000 7 C 2.111139 0.000000 8 C 3.203942 1.315521 0.000000 9 H 2.469727 1.077194 2.063281 0.000000 10 H 4.077558 2.083863 1.073587 2.389554 0.000000 11 H 3.571845 2.097634 1.071938 3.038181 1.822139 12 C 3.477703 3.336354 3.446450 4.302254 4.445493 13 C 4.047358 3.437395 3.530858 4.248654 4.378427 14 H 4.300175 4.306428 4.264486 5.312915 5.236564 15 H 5.114583 4.437066 4.381030 5.219530 5.125127 16 H 3.767396 2.898612 3.174912 3.516332 3.924146 11 12 13 14 15 11 H 0.000000 12 C 2.914863 0.000000 13 C 3.182877 1.315555 0.000000 14 H 3.540513 1.077049 2.064019 0.000000 15 H 3.936008 2.084468 1.073597 2.391716 0.000000 16 H 3.158499 2.097064 1.071884 3.038296 1.822145 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 -0.576693 1.019136 -0.512866 2 1 0 -0.162563 0.956925 -1.515233 3 1 0 -1.080112 1.981712 -0.455074 4 6 0 0.569338 1.019564 0.514034 5 1 0 0.155510 0.955271 1.516285 6 1 0 1.069654 1.983922 0.456895 7 6 0 1.630898 -0.048150 0.344657 8 6 0 1.675047 -0.988550 -0.574199 9 1 0 2.431883 0.014775 1.062159 10 1 0 2.492750 -1.682806 -0.618460 11 1 0 0.902734 -1.117963 -1.306206 12 6 0 -1.633721 -0.052154 -0.343463 13 6 0 -1.665014 -0.997645 0.570732 14 1 0 -2.442336 0.013868 -1.051854 15 1 0 -2.480098 -1.694544 0.621528 16 1 0 -0.886548 -1.124367 1.296589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3068839 2.5822217 2.1604999 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 223.6605581145 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) = -231.687704666 A.U. after 9 cycles Convg = 0.7775D-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 -0.000434264 0.000010201 -0.000046848 2 1 -0.000157084 0.000071439 0.000003484 3 1 -0.000020378 -0.000033870 -0.000125207 4 6 0.000121065 0.000111360 -0.000219720 5 1 0.000168226 -0.000038129 0.000017152 6 1 0.000075457 -0.000155084 0.000000155 7 6 0.000388468 0.000371411 0.000096612 8 6 -0.000277446 -0.000088638 0.000068388 9 1 -0.000013549 0.000075550 -0.000014398 10 1 -0.000005248 -0.000185050 0.000133281 11 1 -0.000035384 0.000070364 0.000089132 12 6 0.000239235 0.000230298 0.000082303 13 6 0.000519077 -0.000104736 0.000403699 14 1 -0.000182897 -0.000053146 -0.000071861 15 1 -0.000233234 -0.000152628 -0.000242504 16 1 -0.000152044 -0.000129341 -0.000173669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519077 RMS 0.000184921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000910075 RMS 0.000226511 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 6 7 8 DE= -5.69D-05 DEPred=-7.04D-05 R= 8.09D-01 SS= 1.41D+00 RLast= 7.82D-02 DXNew= 2.0984D+00 2.3453D-01 Trust test= 8.09D-01 RLast= 7.82D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00181 0.00223 0.00995 0.01275 0.01905 Eigenvalues --- 0.02654 0.02695 0.02793 0.03475 0.04473 Eigenvalues --- 0.04727 0.05244 0.05750 0.09840 0.10138 Eigenvalues --- 0.12134 0.13352 0.13832 0.15927 0.15992 Eigenvalues --- 0.16042 0.16077 0.16182 0.21384 0.22049 Eigenvalues --- 0.22667 0.26901 0.28434 0.30023 0.36043 Eigenvalues --- 0.36996 0.37179 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37374 0.37839 0.53908 Eigenvalues --- 0.56077 1.08856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.71478768D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79621 0.16662 0.03717 Iteration 1 RMS(Cart)= 0.00618980 RMS(Int)= 0.00002577 Iteration 2 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05287 0.00016 0.00012 -0.00002 0.00009 2.05296 R2 2.05566 -0.00010 0.00004 -0.00041 -0.00037 2.05529 R3 2.90791 0.00014 0.00005 0.00101 0.00106 2.90897 R4 2.86196 0.00015 0.00009 0.00128 0.00137 2.86333 R5 2.05268 0.00017 0.00044 -0.00054 -0.00010 2.05258 R6 2.05587 -0.00013 -0.00023 -0.00012 -0.00035 2.05552 R7 2.86318 -0.00044 -0.00053 0.00038 -0.00015 2.86303 R8 2.48597 0.00034 -0.00031 0.00111 0.00080 2.48678 R9 2.03560 0.00000 -0.00004 -0.00001 -0.00005 2.03555 R10 2.02878 -0.00002 -0.00002 -0.00002 -0.00004 2.02874 R11 2.02567 0.00008 0.00001 -0.00008 -0.00008 2.02559 R12 2.48604 0.00040 -0.00030 0.00127 0.00096 2.48700 R13 2.03533 0.00005 0.00008 -0.00014 -0.00005 2.03527 R14 2.02881 -0.00002 0.00003 -0.00015 -0.00011 2.02869 R15 2.02557 0.00006 0.00013 -0.00022 -0.00008 2.02549 A1 1.85055 -0.00007 0.00002 -0.00020 -0.00019 1.85036 A2 1.90907 0.00018 0.00076 -0.00106 -0.00030 1.90877 A3 1.90580 0.00000 0.00035 -0.00048 -0.00013 1.90567 A4 1.88490 0.00000 -0.00119 0.00132 0.00013 1.88503 A5 1.87233 0.00024 -0.00044 0.00123 0.00080 1.87314 A6 2.03236 -0.00034 0.00041 -0.00070 -0.00029 2.03207 A7 1.90921 0.00033 0.00141 -0.00095 0.00047 1.90968 A8 1.88357 0.00028 -0.00054 0.00183 0.00129 1.88485 A9 2.03421 -0.00091 -0.00033 -0.00168 -0.00201 2.03220 A10 1.85056 -0.00015 -0.00076 0.00095 0.00019 1.85075 A11 1.90537 0.00019 0.00010 0.00034 0.00045 1.90582 A12 1.87191 0.00032 0.00000 -0.00021 -0.00020 1.87170 A13 2.22101 -0.00072 0.00010 -0.00160 -0.00150 2.21950 A14 1.98817 0.00033 -0.00006 0.00087 0.00082 1.98899 A15 2.07378 0.00039 -0.00002 0.00075 0.00073 2.07452 A16 2.11371 0.00020 0.00024 0.00006 0.00030 2.11400 A17 2.14016 -0.00017 0.00026 -0.00112 -0.00087 2.13929 A18 2.02922 -0.00003 -0.00051 0.00105 0.00054 2.02976 A19 2.21769 0.00009 0.00062 -0.00075 -0.00012 2.21757 A20 1.99004 -0.00006 -0.00010 0.00051 0.00042 1.99046 A21 2.07516 -0.00003 -0.00052 0.00033 -0.00019 2.07497 A22 2.11468 0.00006 0.00028 -0.00043 -0.00014 2.11454 A23 2.13918 -0.00001 0.00072 -0.00132 -0.00059 2.13859 A24 2.02929 -0.00005 -0.00110 0.00171 0.00062 2.02991 D1 -3.01806 0.00008 -0.00423 0.00823 0.00400 -3.01406 D2 1.25925 -0.00007 -0.00377 0.00661 0.00284 1.26209 D3 -0.84679 -0.00009 -0.00313 0.00660 0.00347 -0.84333 D4 1.25863 0.00006 -0.00399 0.00830 0.00431 1.26294 D5 -0.74724 -0.00008 -0.00354 0.00669 0.00315 -0.74409 D6 -2.85329 -0.00010 -0.00290 0.00668 0.00377 -2.84951 D7 -0.84775 -0.00003 -0.00279 0.00615 0.00336 -0.84439 D8 -2.85363 -0.00017 -0.00234 0.00454 0.00220 -2.85143 D9 1.32351 -0.00019 -0.00170 0.00452 0.00282 1.32634 D10 2.14758 -0.00015 0.00851 -0.00438 0.00413 2.15171 D11 -1.02065 0.00006 0.01017 -0.00033 0.00984 -1.01080 D12 -2.13747 -0.00010 0.00847 -0.00421 0.00427 -2.13320 D13 0.97750 0.00011 0.01014 -0.00016 0.00998 0.98748 D14 -0.02440 -0.00014 0.00687 -0.00201 0.00486 -0.01954 D15 3.09056 0.00007 0.00853 0.00204 0.01057 3.10113 D16 -0.01581 -0.00006 -0.00162 -0.00909 -0.01071 -0.02652 D17 3.10229 0.00003 -0.00039 -0.00787 -0.00827 3.09402 D18 2.15742 -0.00015 0.00014 -0.01137 -0.01123 2.14619 D19 -1.00767 -0.00006 0.00137 -0.01015 -0.00879 -1.01646 D20 -2.12805 -0.00007 -0.00070 -0.01019 -0.01089 -2.13893 D21 0.99005 0.00002 0.00053 -0.00898 -0.00845 0.98161 D22 3.11273 0.00022 0.00236 0.00328 0.00563 3.11837 D23 -0.04448 0.00008 0.00116 0.00232 0.00348 -0.04101 D24 -0.00435 0.00013 0.00108 0.00201 0.00309 -0.00126 D25 3.12162 -0.00001 -0.00012 0.00105 0.00093 3.12255 D26 3.10938 0.00043 0.00266 0.00796 0.01061 3.11999 D27 -0.04068 -0.00011 -0.00259 0.00226 -0.00033 -0.04101 D28 -0.00443 0.00021 0.00092 0.00373 0.00465 0.00022 D29 3.12869 -0.00033 -0.00432 -0.00197 -0.00629 3.12240 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.017730 0.001800 NO RMS Displacement 0.006184 0.001200 NO Predicted change in Energy=-8.794271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503150 -1.205764 1.430258 2 1 0 -1.490261 -0.977455 1.038200 3 1 0 -0.223367 -0.357807 2.051219 4 6 0 0.500313 -1.294763 0.266308 5 1 0 1.456672 -1.648708 0.640319 6 1 0 0.676459 -0.287024 -0.103291 7 6 0 0.084782 -2.141627 -0.919242 8 6 0 -1.027638 -2.831955 -1.052225 9 1 0 0.794946 -2.138864 -1.729147 10 1 0 -1.233585 -3.385145 -1.948945 11 1 0 -1.766810 -2.890001 -0.278132 12 6 0 -0.594914 -2.417216 2.335701 13 6 0 0.075191 -3.544269 2.222837 14 1 0 -1.278915 -2.298809 3.159167 15 1 0 -0.050450 -4.338702 2.933875 16 1 0 0.757419 -3.731067 1.417533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086380 0.000000 3 H 1.087613 1.736431 0.000000 4 C 1.539363 2.158445 2.141846 0.000000 5 H 2.158959 3.048492 2.545504 1.086179 0.000000 6 H 2.141806 2.544479 2.335938 1.087735 1.736626 7 C 2.596469 2.769049 3.478592 1.515049 2.134779 8 C 3.013686 2.832502 4.049645 2.536952 3.230569 9 H 3.540843 3.772168 4.301196 2.186586 2.508487 10 H 4.086838 3.845242 5.117286 3.504774 4.117885 11 H 2.711473 2.338170 3.770954 2.825074 3.574241 12 C 1.515211 2.134963 2.111905 2.596500 2.770185 13 C 2.535994 3.231492 3.205016 3.011480 2.829488 14 H 2.187620 2.507816 2.471683 3.541524 3.775004 15 H 3.504440 4.118813 4.081239 4.084706 3.842900 16 H 2.822473 3.574680 3.569647 2.706844 2.330072 6 7 8 9 10 6 H 0.000000 7 C 2.110784 0.000000 8 C 3.206415 1.315947 0.000000 9 H 2.467136 1.077166 2.064076 0.000000 10 H 4.080815 2.084398 1.073564 2.390912 0.000000 11 H 3.574300 2.097493 1.071897 3.038461 1.822392 12 C 3.478906 3.336553 3.440538 4.304902 4.438804 13 C 4.047473 3.440953 3.528406 4.255748 4.375155 14 H 4.302835 4.303230 4.252435 5.312447 5.222546 15 H 5.115551 4.437560 4.371976 5.224726 5.113806 16 H 3.765752 2.905043 3.177189 3.526771 3.926440 11 12 13 14 15 11 H 0.000000 12 C 2.903272 0.000000 13 C 3.174253 1.316065 0.000000 14 H 3.521728 1.077020 2.064337 0.000000 15 H 3.919390 2.084793 1.073539 2.391871 0.000000 16 H 3.155060 2.097151 1.071841 3.038307 1.822407 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 -0.573274 1.019521 -0.514481 2 1 0 -0.157973 0.954658 -1.516249 3 1 0 -1.074660 1.983091 -0.459272 4 6 0 0.572169 1.019575 0.513915 5 1 0 0.157897 0.953845 1.515834 6 1 0 1.073407 1.983351 0.458559 7 6 0 1.632746 -0.048653 0.342334 8 6 0 1.668410 -0.993881 -0.572537 9 1 0 2.438438 0.016492 1.054305 10 1 0 2.482647 -1.692113 -0.617573 11 1 0 0.890736 -1.123785 -1.298700 12 6 0 -1.632404 -0.050584 -0.344239 13 6 0 -1.668229 -0.991872 0.574848 14 1 0 -2.435292 0.008894 -1.059645 15 1 0 -2.479247 -1.693819 0.619605 16 1 0 -0.892459 -1.115250 1.304096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036728 2.5842743 2.1621878 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 223.6678399878 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) = -231.687712191 A.U. after 9 cycles Convg = 0.8073D-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 -0.000053205 -0.000080875 0.000089542 2 1 -0.000094726 -0.000015581 0.000043156 3 1 0.000028435 0.000035086 0.000011913 4 6 -0.000244177 0.000111533 -0.000198854 5 1 0.000192484 -0.000040393 0.000005931 6 1 0.000037651 0.000001004 0.000141163 7 6 -0.000042231 -0.000126349 0.000129075 8 6 0.000307100 0.000113312 0.000074715 9 1 0.000001046 -0.000013477 0.000007748 10 1 -0.000093803 -0.000019179 0.000045190 11 1 -0.000043114 -0.000032067 0.000037017 12 6 0.000325443 -0.000184921 -0.000363171 13 6 -0.000450811 0.000315538 -0.000015933 14 1 -0.000059521 0.000064197 0.000022896 15 1 0.000121944 -0.000013974 0.000004928 16 1 0.000067487 -0.000113853 -0.000035314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450811 RMS 0.000143051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000374439 RMS 0.000126785 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 6 7 8 9 DE= -7.53D-06 DEPred=-8.79D-06 R= 8.56D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.0984D+00 1.0784D-01 Trust test= 8.56D-01 RLast= 3.59D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00188 0.00205 0.01068 0.01294 0.01908 Eigenvalues --- 0.02674 0.02698 0.02838 0.03553 0.04313 Eigenvalues --- 0.04981 0.05282 0.05801 0.09835 0.10181 Eigenvalues --- 0.12970 0.13337 0.14497 0.15868 0.15990 Eigenvalues --- 0.16058 0.16083 0.16132 0.21539 0.22102 Eigenvalues --- 0.22673 0.26985 0.28135 0.30668 0.36197 Eigenvalues --- 0.36897 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37246 0.37416 0.37787 0.54059 Eigenvalues --- 0.58777 0.95153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.56185562D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82714 0.13417 0.03795 0.00074 Iteration 1 RMS(Cart)= 0.00455854 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05296 0.00007 0.00001 0.00027 0.00028 2.05324 R2 2.05529 0.00004 0.00004 0.00015 0.00020 2.05549 R3 2.90897 -0.00011 -0.00020 0.00041 0.00021 2.90918 R4 2.86333 -0.00028 -0.00021 -0.00055 -0.00077 2.86257 R5 2.05258 0.00018 0.00008 0.00047 0.00055 2.05313 R6 2.05552 -0.00004 0.00000 0.00000 0.00000 2.05553 R7 2.86303 -0.00022 -0.00004 -0.00035 -0.00040 2.86263 R8 2.48678 -0.00019 -0.00021 0.00005 -0.00016 2.48662 R9 2.03555 -0.00001 -0.00001 0.00006 0.00005 2.03560 R10 2.02874 -0.00001 0.00000 0.00003 0.00003 2.02877 R11 2.02559 0.00006 0.00002 -0.00013 -0.00012 2.02547 R12 2.48700 -0.00029 -0.00022 -0.00012 -0.00034 2.48666 R13 2.03527 0.00006 0.00001 0.00024 0.00025 2.03552 R14 2.02869 0.00000 0.00002 -0.00001 0.00002 2.02871 R15 2.02549 0.00009 0.00002 0.00024 0.00026 2.02574 A1 1.85036 -0.00003 0.00005 -0.00036 -0.00031 1.85005 A2 1.90877 0.00019 0.00027 0.00018 0.00045 1.90923 A3 1.90567 -0.00006 0.00014 -0.00048 -0.00034 1.90533 A4 1.88503 -0.00001 -0.00032 0.00023 -0.00009 1.88493 A5 1.87314 0.00018 -0.00029 0.00029 0.00001 1.87314 A6 2.03207 -0.00025 0.00012 0.00011 0.00022 2.03229 A7 1.90968 0.00020 0.00022 -0.00036 -0.00013 1.90955 A8 1.88485 -0.00001 -0.00039 0.00034 -0.00005 1.88481 A9 2.03220 -0.00037 0.00032 -0.00002 0.00029 2.03250 A10 1.85075 -0.00008 -0.00012 -0.00074 -0.00086 1.84990 A11 1.90582 -0.00002 0.00000 -0.00036 -0.00036 1.90546 A12 1.87170 0.00031 -0.00008 0.00109 0.00101 1.87271 A13 2.21950 -0.00030 0.00032 -0.00001 0.00031 2.21982 A14 1.98899 0.00015 -0.00018 -0.00006 -0.00024 1.98875 A15 2.07452 0.00015 -0.00014 0.00008 -0.00006 2.07445 A16 2.11400 0.00013 -0.00008 0.00089 0.00081 2.11482 A17 2.13929 -0.00004 0.00021 -0.00013 0.00007 2.13937 A18 2.02976 -0.00009 -0.00013 -0.00075 -0.00088 2.02888 A19 2.21757 0.00009 0.00010 0.00073 0.00082 2.21839 A20 1.99046 -0.00011 -0.00006 -0.00091 -0.00096 1.98949 A21 2.07497 0.00002 -0.00005 0.00019 0.00014 2.07512 A22 2.11454 0.00005 0.00004 0.00039 0.00043 2.11496 A23 2.13859 0.00008 0.00018 0.00032 0.00051 2.13909 A24 2.02991 -0.00013 -0.00022 -0.00071 -0.00093 2.02898 D1 -3.01406 0.00004 -0.00148 0.00277 0.00129 -3.01276 D2 1.26209 0.00003 -0.00124 0.00364 0.00240 1.26450 D3 -0.84333 -0.00011 -0.00104 0.00197 0.00092 -0.84240 D4 1.26294 -0.00002 -0.00151 0.00298 0.00147 1.26442 D5 -0.74409 -0.00002 -0.00127 0.00385 0.00258 -0.74151 D6 -2.84951 -0.00016 -0.00107 0.00218 0.00110 -2.84841 D7 -0.84439 -0.00008 -0.00097 0.00235 0.00138 -0.84301 D8 -2.85143 -0.00008 -0.00073 0.00322 0.00249 -2.84894 D9 1.32634 -0.00022 -0.00053 0.00155 0.00101 1.32735 D10 2.15171 -0.00007 -0.00017 -0.00792 -0.00809 2.14361 D11 -1.01080 -0.00004 -0.00060 -0.00728 -0.00788 -1.01868 D12 -2.13320 -0.00005 -0.00019 -0.00843 -0.00862 -2.14182 D13 0.98748 -0.00002 -0.00062 -0.00779 -0.00840 0.97907 D14 -0.01954 -0.00009 -0.00075 -0.00784 -0.00859 -0.02813 D15 3.10113 -0.00005 -0.00117 -0.00720 -0.00837 3.09276 D16 -0.02652 -0.00005 0.00173 -0.00392 -0.00219 -0.02871 D17 3.09402 -0.00001 0.00154 -0.00278 -0.00124 3.09278 D18 2.14619 -0.00008 0.00228 -0.00472 -0.00244 2.14374 D19 -1.01646 -0.00005 0.00208 -0.00358 -0.00150 -1.01796 D20 -2.13893 -0.00002 0.00209 -0.00519 -0.00310 -2.14203 D21 0.98161 0.00002 0.00190 -0.00405 -0.00215 0.97945 D22 3.11837 0.00001 -0.00055 0.00158 0.00103 3.11939 D23 -0.04101 0.00000 -0.00046 0.00189 0.00143 -0.03958 D24 -0.00126 -0.00003 -0.00035 0.00039 0.00004 -0.00122 D25 3.12255 -0.00004 -0.00026 0.00070 0.00044 3.12299 D26 3.11999 -0.00006 -0.00110 0.00040 -0.00070 3.11929 D27 -0.04101 0.00001 -0.00044 0.00000 -0.00045 -0.04145 D28 0.00022 -0.00009 -0.00066 -0.00026 -0.00092 -0.00070 D29 3.12240 -0.00003 0.00000 -0.00066 -0.00066 3.12174 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.018897 0.001800 NO RMS Displacement 0.004560 0.001200 NO Predicted change in Energy=-1.887945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503526 -1.205353 1.430487 2 1 0 -1.491401 -0.978890 1.038868 3 1 0 -0.225021 -0.356325 2.050740 4 6 0 0.499935 -1.293469 0.266324 5 1 0 1.456774 -1.646959 0.640391 6 1 0 0.676209 -0.285402 -0.102323 7 6 0 0.085485 -2.140567 -0.919168 8 6 0 -1.024968 -2.833976 -1.051737 9 1 0 0.795328 -2.135862 -1.729382 10 1 0 -1.230424 -3.388059 -1.948035 11 1 0 -1.763883 -2.893807 -0.277622 12 6 0 -0.593261 -2.415837 2.336747 13 6 0 0.071442 -3.545536 2.220527 14 1 0 -1.271543 -2.293818 3.164573 15 1 0 -0.051875 -4.338802 2.933284 16 1 0 0.747419 -3.736515 1.410762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086530 0.000000 3 H 1.087717 1.736431 0.000000 4 C 1.539472 2.158982 2.141947 0.000000 5 H 2.159176 3.049071 2.546223 1.086472 0.000000 6 H 2.141866 2.545933 2.335149 1.087737 1.736301 7 C 2.596620 2.769470 3.478546 1.514838 2.134550 8 C 3.014258 2.833643 4.050189 2.536883 3.229760 9 H 3.540853 3.772390 4.300836 2.186259 2.508458 10 H 4.087419 3.846270 5.117856 3.504973 4.117331 11 H 2.712381 2.339722 3.772026 2.825214 3.573515 12 C 1.514805 2.134470 2.111633 2.596428 2.769736 13 C 2.535983 3.229004 3.207458 3.012361 2.832060 14 H 2.186701 2.509182 2.467735 3.541000 3.772749 15 H 3.504411 4.117045 4.082767 4.085489 3.844398 16 H 2.823479 3.571430 3.575038 2.709143 2.337284 6 7 8 9 10 6 H 0.000000 7 C 2.111357 0.000000 8 C 3.207900 1.315864 0.000000 9 H 2.466924 1.077194 2.063988 0.000000 10 H 4.082693 2.084807 1.073578 2.391543 0.000000 11 H 3.576109 2.097407 1.071835 3.038364 1.821852 12 C 3.478415 3.337282 3.441372 4.305807 4.439657 13 C 4.048437 3.439741 3.523655 4.255934 4.369962 14 H 4.301172 4.306037 4.257916 5.314857 5.228558 15 H 5.116158 4.437623 4.369418 5.226008 5.110790 16 H 3.768909 2.900651 3.165412 3.524895 3.913413 11 12 13 14 15 11 H 0.000000 12 C 2.904090 0.000000 13 C 3.167636 1.315886 0.000000 14 H 3.528611 1.077150 2.064372 0.000000 15 H 3.915214 2.084886 1.073547 2.392289 0.000000 16 H 3.141247 2.097393 1.071978 3.038657 1.822003 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 -0.574374 1.020076 -0.513395 2 1 0 -0.160951 0.954290 -1.516042 3 1 0 -1.075086 1.984114 -0.458208 4 6 0 0.572638 1.020322 0.513413 5 1 0 0.159600 0.954172 1.516132 6 1 0 1.072679 1.984737 0.458321 7 6 0 1.633178 -0.047463 0.340717 8 6 0 1.667154 -0.994327 -0.572404 9 1 0 2.440277 0.019005 1.051014 10 1 0 2.480968 -1.693015 -0.618362 11 1 0 0.888376 -1.125436 -1.297073 12 6 0 -1.633714 -0.048916 -0.341091 13 6 0 -1.665255 -0.995277 0.572671 14 1 0 -2.441295 0.016392 -1.050880 15 1 0 -2.477589 -1.695563 0.619730 16 1 0 -0.884740 -1.125191 1.295897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3023562 2.5871361 2.1613475 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 223.6793222970 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) = -231.687714221 A.U. after 9 cycles Convg = 0.4929D-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 -0.000063554 0.000092407 -0.000044833 2 1 -0.000002204 -0.000010859 0.000002929 3 1 0.000032879 -0.000046967 -0.000029349 4 6 -0.000053086 0.000127515 0.000008075 5 1 0.000005053 -0.000050511 0.000004546 6 1 -0.000052813 -0.000028354 0.000035207 7 6 0.000100158 -0.000105947 -0.000027056 8 6 0.000094111 0.000070713 0.000069370 9 1 -0.000012581 -0.000026091 0.000008021 10 1 0.000003499 0.000031362 0.000003207 11 1 -0.000050576 -0.000018533 0.000131809 12 6 0.000106314 -0.000067273 -0.000089382 13 6 -0.000164029 0.000022579 -0.000110124 14 1 0.000006546 -0.000023437 -0.000006501 15 1 0.000024597 0.000011970 0.000027791 16 1 0.000025686 0.000021426 0.000016291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164029 RMS 0.000060412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372861 RMS 0.000100531 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.03D-06 DEPred=-1.89D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.0984D+00 6.6163D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00185 0.00225 0.01066 0.01297 0.01834 Eigenvalues --- 0.02688 0.02796 0.02915 0.03504 0.04497 Eigenvalues --- 0.05099 0.05264 0.05809 0.09896 0.10082 Eigenvalues --- 0.13067 0.13778 0.14580 0.15964 0.16009 Eigenvalues --- 0.16036 0.16085 0.16200 0.21472 0.22195 Eigenvalues --- 0.23204 0.26857 0.28138 0.30501 0.36353 Eigenvalues --- 0.36647 0.37187 0.37218 0.37229 0.37232 Eigenvalues --- 0.37236 0.37242 0.37310 0.37613 0.53863 Eigenvalues --- 0.58561 0.69978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.01848898D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13753 -0.09155 -0.03768 -0.00943 0.00113 Iteration 1 RMS(Cart)= 0.00243767 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05324 0.00000 0.00004 0.00004 0.00007 2.05332 R2 2.05549 -0.00004 0.00002 -0.00020 -0.00018 2.05531 R3 2.90918 -0.00015 0.00009 -0.00008 0.00001 2.90919 R4 2.86257 -0.00007 -0.00005 -0.00005 -0.00010 2.86247 R5 2.05313 0.00002 0.00006 0.00012 0.00018 2.05331 R6 2.05553 -0.00005 0.00000 -0.00025 -0.00025 2.05528 R7 2.86263 -0.00015 -0.00005 0.00003 -0.00002 2.86261 R8 2.48662 -0.00010 0.00003 -0.00017 -0.00014 2.48648 R9 2.03560 -0.00001 0.00001 -0.00007 -0.00006 2.03554 R10 2.02877 -0.00002 0.00000 -0.00005 -0.00005 2.02872 R11 2.02547 0.00013 -0.00002 0.00009 0.00007 2.02555 R12 2.48666 -0.00010 0.00001 -0.00018 -0.00017 2.48649 R13 2.03552 -0.00001 0.00003 -0.00004 0.00000 2.03551 R14 2.02871 0.00001 0.00000 -0.00001 -0.00001 2.02870 R15 2.02574 0.00000 0.00003 -0.00001 0.00003 2.02577 A1 1.85005 -0.00002 -0.00006 0.00043 0.00037 1.85042 A2 1.90923 0.00011 -0.00002 0.00034 0.00032 1.90955 A3 1.90533 0.00002 -0.00009 0.00019 0.00010 1.90543 A4 1.88493 0.00003 0.00007 -0.00029 -0.00022 1.88471 A5 1.87314 0.00015 0.00008 -0.00011 -0.00003 1.87311 A6 2.03229 -0.00027 0.00001 -0.00049 -0.00048 2.03181 A7 1.90955 0.00013 -0.00007 0.00011 0.00004 1.90959 A8 1.88481 0.00004 0.00010 -0.00030 -0.00020 1.88460 A9 2.03250 -0.00035 -0.00005 -0.00034 -0.00039 2.03211 A10 1.84990 -0.00002 -0.00010 0.00038 0.00027 1.85017 A11 1.90546 0.00003 -0.00006 -0.00006 -0.00012 1.90534 A12 1.87271 0.00019 0.00018 0.00029 0.00047 1.87318 A13 2.21982 -0.00037 -0.00005 -0.00037 -0.00041 2.21940 A14 1.98875 0.00021 0.00002 0.00035 0.00037 1.98912 A15 2.07445 0.00017 0.00003 0.00002 0.00005 2.07451 A16 2.11482 0.00001 0.00015 -0.00019 -0.00004 2.11478 A17 2.13937 -0.00004 -0.00004 -0.00004 -0.00008 2.13929 A18 2.02888 0.00003 -0.00010 0.00022 0.00012 2.02900 A19 2.21839 -0.00006 0.00010 -0.00020 -0.00010 2.21830 A20 1.98949 0.00005 -0.00012 0.00025 0.00013 1.98962 A21 2.07512 0.00001 0.00003 -0.00004 -0.00002 2.07510 A22 2.11496 0.00000 0.00006 -0.00006 0.00000 2.11496 A23 2.13909 -0.00001 0.00004 -0.00011 -0.00008 2.13902 A24 2.02898 0.00001 -0.00009 0.00020 0.00010 2.02908 D1 -3.01276 0.00006 0.00053 0.00002 0.00055 -3.01221 D2 1.26450 -0.00001 0.00063 -0.00031 0.00031 1.26481 D3 -0.84240 -0.00006 0.00035 -0.00023 0.00012 -0.84229 D4 1.26442 0.00000 0.00057 -0.00051 0.00006 1.26447 D5 -0.74151 -0.00007 0.00067 -0.00085 -0.00018 -0.74169 D6 -2.84841 -0.00011 0.00039 -0.00076 -0.00037 -2.84879 D7 -0.84301 -0.00003 0.00040 0.00019 0.00059 -0.84242 D8 -2.84894 -0.00010 0.00050 -0.00015 0.00035 -2.84858 D9 1.32735 -0.00015 0.00022 -0.00006 0.00016 1.32751 D10 2.14361 -0.00007 -0.00082 0.00016 -0.00066 2.14296 D11 -1.01868 -0.00004 -0.00070 0.00104 0.00034 -1.01834 D12 -2.14182 0.00000 -0.00089 0.00071 -0.00018 -2.14200 D13 0.97907 0.00003 -0.00077 0.00158 0.00081 0.97988 D14 -0.02813 -0.00003 -0.00073 -0.00008 -0.00081 -0.02894 D15 3.09276 0.00000 -0.00061 0.00079 0.00018 3.09294 D16 -0.02871 -0.00002 -0.00081 -0.00372 -0.00453 -0.03324 D17 3.09278 0.00000 -0.00061 -0.00332 -0.00393 3.08885 D18 2.14374 -0.00008 -0.00099 -0.00389 -0.00488 2.13886 D19 -1.01796 -0.00007 -0.00079 -0.00348 -0.00428 -1.02224 D20 -2.14203 0.00001 -0.00104 -0.00333 -0.00437 -2.14640 D21 0.97945 0.00003 -0.00085 -0.00292 -0.00377 0.97568 D22 3.11939 -0.00001 0.00031 -0.00014 0.00018 3.11957 D23 -0.03958 -0.00003 0.00034 -0.00025 0.00009 -0.03949 D24 -0.00122 -0.00003 0.00011 -0.00056 -0.00045 -0.00167 D25 3.12299 -0.00004 0.00014 -0.00068 -0.00054 3.12246 D26 3.11929 -0.00002 0.00019 -0.00041 -0.00022 3.11907 D27 -0.04145 0.00005 0.00003 0.00111 0.00115 -0.04031 D28 -0.00070 -0.00005 0.00006 -0.00132 -0.00126 -0.00196 D29 3.12174 0.00002 -0.00009 0.00020 0.00011 3.12185 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.008069 0.001800 NO RMS Displacement 0.002438 0.001200 NO Predicted change in Energy=-7.701013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503453 -1.204518 1.430198 2 1 0 -1.491173 -0.977320 1.038507 3 1 0 -0.224179 -0.356110 2.050789 4 6 0 0.500449 -1.293124 0.266447 5 1 0 1.456828 -1.647881 0.640764 6 1 0 0.677649 -0.285124 -0.101556 7 6 0 0.085361 -2.139739 -0.919153 8 6 0 -1.023690 -2.835672 -1.049464 9 1 0 0.793254 -2.132822 -1.731014 10 1 0 -1.230129 -3.389348 -1.945758 11 1 0 -1.760352 -2.898070 -0.273352 12 6 0 -0.593843 -2.415363 2.335826 13 6 0 0.069865 -3.545443 2.218643 14 1 0 -1.272381 -2.293687 3.163490 15 1 0 -0.053619 -4.338954 2.931090 16 1 0 0.746101 -3.736003 1.408977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086568 0.000000 3 H 1.087623 1.736632 0.000000 4 C 1.539477 2.159252 2.141718 0.000000 5 H 2.159278 3.049354 2.546100 1.086566 0.000000 6 H 2.141626 2.546108 2.334721 1.087607 1.736451 7 C 2.596303 2.769315 3.478175 1.514828 2.134522 8 C 3.013309 2.834014 4.049570 2.536549 3.228109 9 H 3.540686 3.771477 4.300454 2.186476 2.510144 10 H 4.086394 3.846019 5.117114 3.504698 4.116131 11 H 2.711087 2.341519 3.771342 2.824616 3.570550 12 C 1.514753 2.134527 2.111497 2.596002 2.769028 13 C 2.535797 3.228748 3.207254 3.011546 2.830920 14 H 2.186741 2.509231 2.468002 3.540750 3.772240 15 H 3.504242 4.116918 4.082531 4.084654 3.843035 16 H 2.823164 3.571131 3.574499 2.708021 2.335710 6 7 8 9 10 6 H 0.000000 7 C 2.111602 0.000000 8 C 3.209109 1.315788 0.000000 9 H 2.466269 1.077163 2.063927 0.000000 10 H 4.083737 2.084695 1.073553 2.391454 0.000000 11 H 3.577827 2.097327 1.071874 3.038303 1.821931 12 C 3.477850 3.336491 3.438258 4.306165 4.436831 13 C 4.047518 3.438314 3.518545 4.256592 4.365384 14 H 4.300868 4.305245 4.254947 5.314969 5.225579 15 H 5.115196 4.436241 4.364138 5.226799 5.105837 16 H 3.767620 2.899107 3.160172 3.525898 3.908951 11 12 13 14 15 11 H 0.000000 12 C 2.898544 0.000000 13 C 3.158927 1.315796 0.000000 14 H 3.523532 1.077148 2.064281 0.000000 15 H 3.906089 2.084798 1.073540 2.392177 0.000000 16 H 3.132837 2.097281 1.071992 3.038563 1.822068 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 -0.574293 1.020697 -0.513371 2 1 0 -0.161546 0.955174 -1.516355 3 1 0 -1.075185 1.984483 -0.457262 4 6 0 0.573103 1.020812 0.513017 5 1 0 0.160468 0.953838 1.515948 6 1 0 1.072642 1.985346 0.458029 7 6 0 1.633460 -0.046946 0.339127 8 6 0 1.663928 -0.995981 -0.571753 9 1 0 2.443077 0.021099 1.046354 10 1 0 2.477614 -1.694684 -0.619164 11 1 0 0.882216 -1.128903 -1.292983 12 6 0 -1.633120 -0.048606 -0.340302 13 6 0 -1.663185 -0.995330 0.573005 14 1 0 -2.441164 0.016168 -1.049609 15 1 0 -2.475342 -1.695755 0.620918 16 1 0 -0.882135 -1.124634 1.295784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3004510 2.5911046 2.1628582 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 223.7207137017 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) = -231.687715146 A.U. after 9 cycles Convg = 0.2173D-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 0.000021636 0.000017364 -0.000022573 2 1 0.000045896 -0.000010574 -0.000007228 3 1 0.000006187 0.000015426 0.000012479 4 6 -0.000070541 0.000055818 0.000016370 5 1 -0.000038252 0.000007809 -0.000004081 6 1 -0.000019519 0.000016121 -0.000031435 7 6 0.000154039 -0.000047343 -0.000002989 8 6 -0.000021280 0.000029647 0.000042801 9 1 0.000006064 -0.000005548 0.000000364 10 1 -0.000004884 0.000006443 -0.000007549 11 1 -0.000035969 -0.000005138 0.000080289 12 6 -0.000073450 -0.000027485 -0.000084877 13 6 0.000009836 -0.000027601 -0.000035009 14 1 0.000027708 -0.000005366 0.000015811 15 1 0.000000972 -0.000011081 0.000005619 16 1 -0.000008443 -0.000008495 0.000022008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154039 RMS 0.000038155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000249592 RMS 0.000057989 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -9.26D-07 DEPred=-7.70D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.09D-02 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.01063 0.01292 0.01958 Eigenvalues --- 0.02702 0.02790 0.02929 0.03497 0.04194 Eigenvalues --- 0.05184 0.05291 0.05523 0.09852 0.09995 Eigenvalues --- 0.12921 0.13883 0.14787 0.15847 0.15979 Eigenvalues --- 0.16059 0.16107 0.16244 0.21034 0.22626 Eigenvalues --- 0.23287 0.26001 0.28620 0.31127 0.35726 Eigenvalues --- 0.36474 0.37178 0.37215 0.37229 0.37231 Eigenvalues --- 0.37236 0.37294 0.37415 0.38137 0.43813 Eigenvalues --- 0.54396 0.60400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.19722484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18689 0.00796 -0.14749 -0.03197 -0.01540 Iteration 1 RMS(Cart)= 0.00152470 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05332 -0.00004 0.00006 -0.00006 0.00001 2.05332 R2 2.05531 0.00002 0.00000 0.00002 0.00001 2.05532 R3 2.90919 -0.00009 0.00010 -0.00017 -0.00007 2.90911 R4 2.86247 0.00002 -0.00011 0.00001 -0.00011 2.86236 R5 2.05331 -0.00004 0.00011 0.00001 0.00012 2.05343 R6 2.05528 0.00002 -0.00004 -0.00001 -0.00005 2.05523 R7 2.86261 -0.00010 -0.00006 -0.00013 -0.00019 2.86242 R8 2.48648 0.00002 0.00001 -0.00002 -0.00001 2.48647 R9 2.03554 0.00000 0.00000 -0.00001 0.00000 2.03554 R10 2.02872 0.00000 0.00000 0.00001 0.00001 2.02873 R11 2.02555 0.00008 -0.00001 0.00012 0.00011 2.02566 R12 2.48649 0.00004 -0.00003 -0.00002 -0.00005 2.48645 R13 2.03551 -0.00001 0.00005 0.00001 0.00005 2.03557 R14 2.02870 0.00001 0.00000 0.00003 0.00003 2.02872 R15 2.02577 -0.00002 0.00005 -0.00003 0.00002 2.02579 A1 1.85042 0.00000 -0.00001 0.00010 0.00010 1.85052 A2 1.90955 0.00001 0.00004 -0.00023 -0.00019 1.90936 A3 1.90543 0.00000 -0.00010 0.00001 -0.00010 1.90534 A4 1.88471 0.00002 0.00007 0.00008 0.00015 1.88486 A5 1.87311 0.00007 0.00010 0.00002 0.00012 1.87323 A6 2.03181 -0.00008 -0.00009 0.00004 -0.00005 2.03176 A7 1.90959 0.00005 -0.00012 -0.00016 -0.00028 1.90930 A8 1.88460 0.00006 0.00008 0.00012 0.00020 1.88481 A9 2.03211 -0.00020 -0.00010 -0.00020 -0.00030 2.03181 A10 1.85017 -0.00001 -0.00008 0.00015 0.00007 1.85024 A11 1.90534 0.00004 -0.00010 0.00001 -0.00009 1.90524 A12 1.87318 0.00008 0.00033 0.00013 0.00046 1.87364 A13 2.21940 -0.00025 -0.00011 -0.00044 -0.00055 2.21885 A14 1.98912 0.00012 0.00008 0.00026 0.00033 1.98945 A15 2.07451 0.00013 0.00004 0.00018 0.00022 2.07472 A16 2.11478 0.00001 0.00018 0.00001 0.00019 2.11497 A17 2.13929 -0.00003 -0.00006 0.00000 -0.00007 2.13922 A18 2.02900 0.00002 -0.00011 -0.00001 -0.00012 2.02887 A19 2.21830 0.00002 0.00011 0.00020 0.00031 2.21860 A20 1.98962 0.00001 -0.00015 -0.00003 -0.00019 1.98943 A21 2.07510 -0.00003 0.00005 -0.00017 -0.00012 2.07499 A22 2.11496 0.00000 0.00007 -0.00001 0.00006 2.11502 A23 2.13902 0.00002 0.00003 0.00014 0.00017 2.13918 A24 2.02908 -0.00001 -0.00009 -0.00014 -0.00023 2.02885 D1 -3.01221 0.00002 0.00086 -0.00138 -0.00053 -3.01274 D2 1.26481 -0.00002 0.00096 -0.00153 -0.00057 1.26424 D3 -0.84229 -0.00004 0.00054 -0.00166 -0.00112 -0.84341 D4 1.26447 0.00001 0.00081 -0.00143 -0.00062 1.26385 D5 -0.74169 -0.00003 0.00091 -0.00158 -0.00067 -0.74236 D6 -2.84879 -0.00005 0.00049 -0.00170 -0.00122 -2.85000 D7 -0.84242 -0.00003 0.00069 -0.00154 -0.00085 -0.84327 D8 -2.84858 -0.00008 0.00079 -0.00169 -0.00090 -2.84948 D9 1.32751 -0.00010 0.00037 -0.00181 -0.00145 1.32606 D10 2.14296 -0.00004 -0.00167 -0.00013 -0.00180 2.14116 D11 -1.01834 -0.00004 -0.00141 -0.00037 -0.00178 -1.02012 D12 -2.14200 -0.00001 -0.00168 0.00000 -0.00168 -2.14368 D13 0.97988 -0.00001 -0.00142 -0.00023 -0.00165 0.97823 D14 -0.02894 0.00001 -0.00157 0.00014 -0.00143 -0.03038 D15 3.09294 0.00001 -0.00131 -0.00009 -0.00140 3.09154 D16 -0.03324 0.00002 -0.00174 0.00308 0.00134 -0.03189 D17 3.08885 0.00002 -0.00142 0.00261 0.00119 3.09004 D18 2.13886 -0.00003 -0.00207 0.00272 0.00065 2.13952 D19 -1.02224 -0.00004 -0.00175 0.00224 0.00050 -1.02174 D20 -2.14640 0.00001 -0.00204 0.00296 0.00093 -2.14548 D21 0.97568 0.00001 -0.00172 0.00249 0.00077 0.97645 D22 3.11957 -0.00001 0.00033 -0.00050 -0.00016 3.11940 D23 -0.03949 -0.00002 0.00041 -0.00063 -0.00022 -0.03971 D24 -0.00167 -0.00001 0.00000 0.00000 0.00000 -0.00167 D25 3.12246 -0.00001 0.00007 -0.00013 -0.00006 3.12240 D26 3.11907 0.00000 0.00002 0.00009 0.00011 3.11918 D27 -0.04031 0.00000 0.00031 -0.00042 -0.00011 -0.04042 D28 -0.00196 0.00000 -0.00025 0.00033 0.00008 -0.00187 D29 3.12185 0.00000 0.00004 -0.00018 -0.00014 3.12171 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004448 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-5.097448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503485 -1.204161 1.430047 2 1 0 -1.491212 -0.977318 1.038161 3 1 0 -0.224661 -0.355815 2.050938 4 6 0 0.500477 -1.292151 0.266353 5 1 0 1.457081 -1.646086 0.641052 6 1 0 0.676949 -0.284183 -0.102006 7 6 0 0.086080 -2.140016 -0.918469 8 6 0 -1.023049 -2.835977 -1.047923 9 1 0 0.794086 -2.133995 -1.730237 10 1 0 -1.229758 -3.390749 -1.943481 11 1 0 -1.759666 -2.897378 -0.271610 12 6 0 -0.593654 -2.415347 2.335145 13 6 0 0.068999 -3.545918 2.217004 14 1 0 -1.271280 -2.293460 3.163560 15 1 0 -0.054462 -4.339606 2.929280 16 1 0 0.744243 -3.737015 1.406623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086571 0.000000 3 H 1.087630 1.736702 0.000000 4 C 1.539437 2.159082 2.141797 0.000000 5 H 2.159081 3.049161 2.545748 1.086628 0.000000 6 H 2.141721 2.545848 2.335209 1.087580 1.736526 7 C 2.595946 2.769137 3.478119 1.514728 2.134413 8 C 3.012159 2.832938 4.048650 2.536109 3.227929 9 H 3.540576 3.771541 4.300821 2.186614 2.510106 10 H 4.085257 3.844892 5.116290 3.504453 4.116159 11 H 2.709356 2.339700 3.769617 2.823899 3.570175 12 C 1.514697 2.134410 2.111540 2.595880 2.768976 13 C 2.535915 3.228256 3.207892 3.011756 2.831917 14 H 2.186585 2.509566 2.467348 3.540559 3.771750 15 H 3.504331 4.116498 4.083018 4.084864 3.843930 16 H 2.823602 3.570568 3.575812 2.708689 2.337995 6 7 8 9 10 6 H 0.000000 7 C 2.111836 0.000000 8 C 3.208801 1.315784 0.000000 9 H 2.467116 1.077161 2.064052 0.000000 10 H 4.083786 2.084805 1.073557 2.391830 0.000000 11 H 3.576960 2.097332 1.071932 3.038420 1.821914 12 C 3.477930 3.335243 3.436053 4.304917 4.434262 13 C 4.048002 3.436283 3.515157 4.254408 4.361248 14 H 4.300781 4.304525 4.253532 5.314172 5.223757 15 H 5.115673 4.434311 4.360871 5.224543 5.101514 16 H 3.768626 2.896487 3.155945 3.523074 3.903816 11 12 13 14 15 11 H 0.000000 12 C 2.896050 0.000000 13 C 3.155601 1.315772 0.000000 14 H 3.521879 1.077175 2.064211 0.000000 15 H 3.903003 2.084825 1.073555 2.392121 0.000000 16 H 3.129060 2.097362 1.072003 3.038588 1.821957 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 -0.574079 1.021303 -0.512952 2 1 0 -0.161690 0.955600 -1.516075 3 1 0 -1.074966 1.985093 -0.456732 4 6 0 0.573836 1.021368 0.512795 5 1 0 0.161396 0.955100 1.515921 6 1 0 1.073981 1.985521 0.457176 7 6 0 1.632858 -0.047591 0.339007 8 6 0 1.661750 -0.996283 -0.572275 9 1 0 2.442625 0.019168 1.046182 10 1 0 2.474327 -1.696236 -0.620321 11 1 0 0.879584 -1.127750 -1.293365 12 6 0 -1.632661 -0.048084 -0.339398 13 6 0 -1.661692 -0.995931 0.572742 14 1 0 -2.441739 0.017669 -1.047477 15 1 0 -2.473887 -1.696317 0.620895 16 1 0 -0.879702 -1.126538 1.294284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2979986 2.5941836 2.1641985 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 223.7498134826 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) = -231.687715732 A.U. after 8 cycles Convg = 0.7302D-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 0.000011147 0.000036134 -0.000062695 2 1 0.000035019 0.000010344 0.000015304 3 1 0.000007308 0.000003916 0.000002063 4 6 0.000039948 -0.000012989 0.000115190 5 1 -0.000056286 0.000028489 -0.000022497 6 1 -0.000029757 0.000021834 -0.000053334 7 6 0.000092763 -0.000022300 -0.000039267 8 6 -0.000070119 -0.000002551 0.000018255 9 1 -0.000000306 -0.000003253 0.000005018 10 1 0.000013104 0.000008222 -0.000011542 11 1 -0.000002133 -0.000001740 0.000033333 12 6 -0.000106765 -0.000002563 0.000006274 13 6 0.000053038 -0.000081507 -0.000053290 14 1 0.000033372 -0.000013959 0.000005267 15 1 -0.000009651 0.000008374 0.000015357 16 1 -0.000010684 0.000023551 0.000026564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115190 RMS 0.000039530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088719 RMS 0.000026703 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -5.86D-07 DEPred=-5.10D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.53D-03 DXMaxT set to 1.25D+00 ITU= 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00239 0.00256 0.00845 0.01284 0.01932 Eigenvalues --- 0.02687 0.02798 0.02913 0.03607 0.04535 Eigenvalues --- 0.05131 0.05305 0.05375 0.09894 0.10171 Eigenvalues --- 0.13361 0.14404 0.15010 0.15787 0.15965 Eigenvalues --- 0.16046 0.16137 0.16321 0.20824 0.22306 Eigenvalues --- 0.23960 0.24763 0.28712 0.31318 0.35079 Eigenvalues --- 0.36771 0.37192 0.37212 0.37231 0.37231 Eigenvalues --- 0.37266 0.37290 0.37455 0.38904 0.39867 Eigenvalues --- 0.54246 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.15345434D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62019 -0.56092 -0.27738 0.16670 0.05141 Iteration 1 RMS(Cart)= 0.00153985 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05332 -0.00004 -0.00006 -0.00002 -0.00008 2.05324 R2 2.05532 0.00001 -0.00003 0.00002 0.00000 2.05532 R3 2.90911 -0.00004 -0.00015 0.00004 -0.00010 2.90901 R4 2.86236 0.00006 0.00003 0.00009 0.00012 2.86248 R5 2.05343 -0.00007 -0.00003 -0.00007 -0.00010 2.05333 R6 2.05523 0.00003 -0.00003 0.00007 0.00004 2.05526 R7 2.86242 0.00000 -0.00002 0.00014 0.00012 2.86254 R8 2.48647 0.00004 -0.00002 0.00012 0.00010 2.48657 R9 2.03554 0.00000 -0.00001 -0.00001 -0.00003 2.03551 R10 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R11 2.02566 0.00003 0.00010 -0.00008 0.00002 2.02568 R12 2.48645 0.00006 -0.00001 0.00010 0.00008 2.48653 R13 2.03557 -0.00002 -0.00002 -0.00001 -0.00003 2.03554 R14 2.02872 0.00001 0.00002 0.00000 0.00002 2.02874 R15 2.02579 -0.00003 -0.00004 -0.00002 -0.00006 2.02573 A1 1.85052 -0.00001 0.00016 -0.00015 0.00001 1.85053 A2 1.90936 0.00001 -0.00018 0.00026 0.00008 1.90944 A3 1.90534 0.00000 0.00003 0.00000 0.00003 1.90536 A4 1.88486 0.00000 0.00009 -0.00015 -0.00006 1.88480 A5 1.87323 0.00003 0.00003 -0.00001 0.00002 1.87325 A6 2.03176 -0.00004 -0.00009 0.00003 -0.00007 2.03170 A7 1.90930 0.00002 -0.00017 0.00021 0.00004 1.90935 A8 1.88481 0.00003 0.00006 -0.00011 -0.00005 1.88476 A9 2.03181 -0.00006 -0.00017 0.00011 -0.00006 2.03176 A10 1.85024 0.00000 0.00024 -0.00005 0.00019 1.85043 A11 1.90524 0.00001 -0.00001 0.00012 0.00011 1.90536 A12 1.87364 0.00000 0.00010 -0.00032 -0.00022 1.87342 A13 2.21885 -0.00009 -0.00036 0.00011 -0.00024 2.21861 A14 1.98945 0.00004 0.00024 -0.00008 0.00015 1.98961 A15 2.07472 0.00004 0.00011 -0.00003 0.00008 2.07481 A16 2.11497 -0.00001 -0.00008 0.00000 -0.00007 2.11489 A17 2.13922 -0.00001 -0.00002 -0.00001 -0.00002 2.13919 A18 2.02887 0.00002 0.00010 0.00000 0.00009 2.02897 A19 2.21860 -0.00002 0.00001 -0.00005 -0.00004 2.21857 A20 1.98943 0.00003 0.00008 0.00004 0.00012 1.98955 A21 2.07499 -0.00001 -0.00010 0.00000 -0.00009 2.07489 A22 2.11502 -0.00002 -0.00005 -0.00005 -0.00009 2.11493 A23 2.13918 -0.00001 0.00002 -0.00001 0.00001 2.13920 A24 2.02885 0.00002 0.00003 0.00005 0.00009 2.02893 D1 -3.01274 0.00000 -0.00078 -0.00212 -0.00290 -3.01564 D2 1.26424 -0.00003 -0.00101 -0.00212 -0.00312 1.26111 D3 -0.84341 -0.00001 -0.00107 -0.00169 -0.00276 -0.84616 D4 1.26385 0.00000 -0.00093 -0.00199 -0.00292 1.26093 D5 -0.74236 -0.00003 -0.00115 -0.00199 -0.00314 -0.74550 D6 -2.85000 -0.00001 -0.00121 -0.00156 -0.00277 -2.85278 D7 -0.84327 -0.00002 -0.00097 -0.00188 -0.00285 -0.84612 D8 -2.84948 -0.00005 -0.00119 -0.00188 -0.00307 -2.85255 D9 1.32606 -0.00003 -0.00125 -0.00145 -0.00271 1.32336 D10 2.14116 0.00000 0.00040 0.00122 0.00161 2.14277 D11 -1.02012 -0.00001 0.00013 0.00078 0.00091 -1.01920 D12 -2.14368 0.00000 0.00061 0.00104 0.00165 -2.14203 D13 0.97823 -0.00001 0.00034 0.00060 0.00094 0.97918 D14 -0.03038 0.00001 0.00069 0.00085 0.00153 -0.02884 D15 3.09154 0.00000 0.00042 0.00041 0.00083 3.09237 D16 -0.03189 0.00001 0.00159 0.00034 0.00193 -0.02996 D17 3.09004 0.00000 0.00120 0.00035 0.00155 3.09159 D18 2.13952 0.00000 0.00123 0.00081 0.00204 2.14156 D19 -1.02174 -0.00001 0.00083 0.00083 0.00166 -1.02008 D20 -2.14548 0.00001 0.00155 0.00065 0.00220 -2.14327 D21 0.97645 0.00000 0.00116 0.00066 0.00182 0.97828 D22 3.11940 -0.00001 -0.00060 0.00029 -0.00031 3.11909 D23 -0.03971 -0.00001 -0.00062 0.00003 -0.00059 -0.04030 D24 -0.00167 0.00000 -0.00020 0.00028 0.00008 -0.00159 D25 3.12240 -0.00001 -0.00021 0.00001 -0.00020 3.12220 D26 3.11918 -0.00001 -0.00034 -0.00023 -0.00057 3.11862 D27 -0.04042 0.00001 0.00011 -0.00030 -0.00019 -0.04061 D28 -0.00187 0.00000 -0.00006 0.00022 0.00016 -0.00171 D29 3.12171 0.00002 0.00039 0.00015 0.00054 3.12225 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004244 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-2.615392D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503191 -1.203636 1.430218 2 1 0 -1.490758 -0.975464 1.038819 3 1 0 -0.223383 -0.356174 2.051869 4 6 0 0.500457 -1.291438 0.266311 5 1 0 1.457589 -1.643840 0.640947 6 1 0 0.675364 -0.283574 -0.103133 7 6 0 0.086533 -2.140775 -0.917703 8 6 0 -1.022931 -2.836381 -1.046716 9 1 0 0.794836 -2.135957 -1.729200 10 1 0 -1.229526 -3.392109 -1.941715 11 1 0 -1.759728 -2.896679 -0.270470 12 6 0 -0.594261 -2.415701 2.334153 13 6 0 0.068592 -3.546165 2.215618 14 1 0 -1.272194 -2.294461 3.162392 15 1 0 -0.055233 -4.340285 2.927364 16 1 0 0.744523 -3.736538 1.405683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086528 0.000000 3 H 1.087628 1.736672 0.000000 4 C 1.539383 2.159061 2.141701 0.000000 5 H 2.159025 3.049226 2.544495 1.086573 0.000000 6 H 2.141652 2.544572 2.336034 1.087599 1.736622 7 C 2.595908 2.770158 3.478392 1.514792 2.134509 8 C 3.011841 2.833960 4.048695 2.536060 3.228520 9 H 3.540625 3.772614 4.301266 2.186764 2.509785 10 H 4.084961 3.846037 5.116438 3.504431 4.116695 11 H 2.708805 2.340438 3.769321 2.823716 3.570913 12 C 1.514759 2.134451 2.111608 2.595832 2.769983 13 C 2.535988 3.228767 3.207508 3.011661 2.833327 14 H 2.186708 2.509400 2.467838 3.540570 3.772627 15 H 3.504380 4.116960 4.082634 4.084784 3.845406 16 H 2.823647 3.571358 3.575088 2.708551 2.339374 6 7 8 9 10 6 H 0.000000 7 C 2.111739 0.000000 8 C 3.208017 1.315835 0.000000 9 H 2.467730 1.077146 2.064135 0.000000 10 H 4.083133 2.084813 1.073563 2.391886 0.000000 11 H 3.575751 2.097375 1.071944 3.038485 1.821984 12 C 3.478258 3.333711 3.433803 4.303334 4.431701 13 C 4.048368 3.434115 3.512555 4.251789 4.358011 14 H 4.301199 4.303131 4.251165 5.312760 5.220974 15 H 5.116111 4.431984 4.357921 5.221615 5.097640 16 H 3.768855 2.894397 3.154114 3.520211 3.901355 11 12 13 14 15 11 H 0.000000 12 C 2.893737 0.000000 13 C 3.153605 1.315817 0.000000 14 H 3.519219 1.077160 2.064183 0.000000 15 H 3.900698 2.084820 1.073564 2.391992 0.000000 16 H 3.128278 2.097381 1.071969 3.038546 1.821986 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 -0.574301 1.022036 -0.512532 2 1 0 -0.162589 0.957727 -1.515976 3 1 0 -1.075950 1.985346 -0.454938 4 6 0 0.574224 1.022036 0.512451 5 1 0 0.162415 0.957347 1.515880 6 1 0 1.075481 1.985539 0.455225 7 6 0 1.632099 -0.048205 0.339010 8 6 0 1.660186 -0.996536 -0.572747 9 1 0 2.441704 0.017399 1.046456 10 1 0 2.472006 -1.697376 -0.620802 11 1 0 0.877957 -1.126892 -1.293990 12 6 0 -1.631879 -0.048482 -0.339282 13 6 0 -1.660250 -0.996271 0.573004 14 1 0 -2.441124 0.016654 -1.047203 15 1 0 -2.472021 -1.697161 0.621183 16 1 0 -0.878348 -1.126059 1.294740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945334 2.5968477 2.1654657 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 223.7679095191 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) = -231.687716109 A.U. after 8 cycles Convg = 0.2972D-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 0.000015745 -0.000015283 -0.000035388 2 1 0.000009376 0.000006389 -0.000005793 3 1 0.000004084 0.000009729 0.000007545 4 6 -0.000001057 -0.000018843 0.000043714 5 1 -0.000028308 0.000013084 -0.000012314 6 1 -0.000004395 0.000022507 -0.000026334 7 6 -0.000001075 -0.000028695 -0.000005164 8 6 -0.000000244 0.000014048 0.000003824 9 1 0.000004358 0.000003093 0.000001599 10 1 0.000004080 0.000008328 -0.000006123 11 1 0.000004082 0.000005498 0.000007594 12 6 -0.000018462 -0.000013563 0.000023581 13 6 0.000029698 -0.000014874 -0.000003044 14 1 0.000006782 -0.000006957 -0.000003884 15 1 -0.000011794 0.000004189 0.000001742 16 1 -0.000012870 0.000011348 0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043714 RMS 0.000015018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033424 RMS 0.000010699 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -3.76D-07 DEPred=-2.62D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.05D-02 DXMaxT set to 1.25D+00 ITU= 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00189 0.00241 0.00856 0.01346 0.01956 Eigenvalues --- 0.02738 0.02803 0.02924 0.03577 0.04459 Eigenvalues --- 0.05164 0.05272 0.05448 0.09912 0.10169 Eigenvalues --- 0.13328 0.14313 0.15101 0.15667 0.15988 Eigenvalues --- 0.16022 0.16130 0.16208 0.20451 0.21979 Eigenvalues --- 0.23722 0.25704 0.28371 0.30997 0.34870 Eigenvalues --- 0.36604 0.37195 0.37218 0.37231 0.37232 Eigenvalues --- 0.37272 0.37316 0.37481 0.37658 0.41087 Eigenvalues --- 0.54167 0.62750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.86940900D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14066 0.02394 -0.34077 0.07041 0.10576 Iteration 1 RMS(Cart)= 0.00102103 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05324 -0.00001 -0.00005 0.00003 -0.00002 2.05322 R2 2.05532 0.00001 0.00001 0.00003 0.00004 2.05536 R3 2.90901 -0.00002 -0.00005 -0.00007 -0.00012 2.90890 R4 2.86248 0.00003 0.00010 -0.00002 0.00008 2.86256 R5 2.05333 -0.00003 -0.00008 -0.00002 -0.00010 2.05322 R6 2.05526 0.00003 0.00004 0.00006 0.00010 2.05536 R7 2.86254 -0.00001 0.00003 -0.00004 0.00000 2.86254 R8 2.48657 -0.00002 0.00005 -0.00010 -0.00004 2.48653 R9 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R10 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R11 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 R12 2.48653 0.00000 0.00007 -0.00008 -0.00001 2.48653 R13 2.03554 -0.00001 -0.00002 0.00000 -0.00002 2.03552 R14 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 R15 2.02573 -0.00002 -0.00004 -0.00001 -0.00004 2.02569 A1 1.85053 0.00000 -0.00002 -0.00003 -0.00005 1.85048 A2 1.90944 -0.00002 -0.00012 0.00009 -0.00004 1.90941 A3 1.90536 0.00000 0.00001 0.00005 0.00006 1.90542 A4 1.88480 0.00000 0.00006 -0.00009 -0.00003 1.88477 A5 1.87325 -0.00001 0.00003 -0.00005 -0.00002 1.87323 A6 2.03170 0.00002 0.00004 0.00002 0.00007 2.03176 A7 1.90935 0.00000 -0.00003 0.00009 0.00006 1.90941 A8 1.88476 0.00001 0.00007 -0.00004 0.00003 1.88479 A9 2.03176 0.00000 -0.00002 0.00000 -0.00002 2.03174 A10 1.85043 0.00000 0.00008 -0.00004 0.00004 1.85048 A11 1.90536 0.00000 0.00006 -0.00002 0.00004 1.90540 A12 1.87342 -0.00001 -0.00015 -0.00001 -0.00015 1.87326 A13 2.21861 -0.00002 -0.00009 0.00000 -0.00009 2.21852 A14 1.98961 0.00000 0.00004 -0.00003 0.00001 1.98961 A15 2.07481 0.00001 0.00004 0.00003 0.00007 2.07488 A16 2.11489 0.00000 -0.00006 0.00004 -0.00002 2.11487 A17 2.13919 -0.00001 -0.00001 -0.00004 -0.00004 2.13915 A18 2.02897 0.00001 0.00007 0.00000 0.00007 2.02904 A19 2.21857 0.00000 -0.00003 0.00001 -0.00001 2.21856 A20 1.98955 0.00001 0.00006 -0.00002 0.00004 1.98959 A21 2.07489 -0.00001 -0.00004 0.00002 -0.00003 2.07487 A22 2.11493 -0.00001 -0.00005 -0.00001 -0.00006 2.11487 A23 2.13920 -0.00001 -0.00001 -0.00001 -0.00003 2.13917 A24 2.02893 0.00001 0.00005 0.00003 0.00008 2.02902 D1 -3.01564 0.00000 -0.00073 -0.00039 -0.00111 -3.01676 D2 1.26111 -0.00001 -0.00084 -0.00037 -0.00121 1.25990 D3 -0.84616 0.00000 -0.00069 -0.00033 -0.00102 -0.84719 D4 1.26093 0.00000 -0.00068 -0.00034 -0.00102 1.25991 D5 -0.74550 0.00000 -0.00079 -0.00033 -0.00112 -0.74662 D6 -2.85278 0.00001 -0.00064 -0.00029 -0.00093 -2.85371 D7 -0.84612 0.00000 -0.00079 -0.00023 -0.00102 -0.84714 D8 -2.85255 0.00000 -0.00091 -0.00021 -0.00112 -2.85367 D9 1.32336 0.00001 -0.00075 -0.00017 -0.00093 1.32243 D10 2.14277 0.00000 0.00090 0.00010 0.00100 2.14376 D11 -1.01920 0.00000 0.00061 0.00042 0.00103 -1.01817 D12 -2.14203 0.00000 0.00090 0.00006 0.00096 -2.14108 D13 0.97918 0.00000 0.00061 0.00038 0.00099 0.98017 D14 -0.02884 0.00001 0.00103 -0.00008 0.00095 -0.02789 D15 3.09237 0.00000 0.00074 0.00024 0.00098 3.09335 D16 -0.02996 0.00001 0.00152 0.00087 0.00239 -0.02757 D17 3.09159 0.00000 0.00124 0.00054 0.00178 3.09336 D18 2.14156 0.00001 0.00151 0.00098 0.00249 2.14405 D19 -1.02008 0.00000 0.00123 0.00065 0.00188 -1.01820 D20 -2.14327 0.00001 0.00156 0.00092 0.00248 -2.14079 D21 0.97828 0.00000 0.00128 0.00059 0.00187 0.98014 D22 3.11909 -0.00001 -0.00021 -0.00040 -0.00061 3.11848 D23 -0.04030 0.00000 -0.00029 -0.00016 -0.00045 -0.04075 D24 -0.00159 0.00000 0.00009 -0.00006 0.00003 -0.00156 D25 3.12220 0.00000 0.00001 0.00018 0.00019 3.12239 D26 3.11862 0.00000 0.00005 0.00002 0.00008 3.11869 D27 -0.04061 0.00000 -0.00020 0.00020 0.00000 -0.04061 D28 -0.00171 0.00001 0.00036 -0.00032 0.00004 -0.00167 D29 3.12225 0.00000 0.00010 -0.00014 -0.00004 3.12221 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003879 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-5.615842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503157 -1.203804 1.430237 2 1 0 -1.490704 -0.975399 1.038953 3 1 0 -0.223214 -0.356471 2.052045 4 6 0 0.500339 -1.291403 0.266264 5 1 0 1.457756 -1.642931 0.640837 6 1 0 0.674420 -0.283553 -0.103762 7 6 0 0.086774 -2.141471 -0.917349 8 6 0 -1.023406 -2.835804 -1.046838 9 1 0 0.795756 -2.137902 -1.728259 10 1 0 -1.229946 -3.391788 -1.941691 11 1 0 -1.760928 -2.894626 -0.271167 12 6 0 -0.594278 -2.416048 2.333995 13 6 0 0.069198 -3.546174 2.215779 14 1 0 -1.272850 -2.295277 3.161765 15 1 0 -0.054826 -4.340431 2.927336 16 1 0 0.745755 -3.736095 1.406292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.158973 3.049182 2.544042 1.086519 0.000000 6 H 2.141659 2.544054 2.336358 1.087652 1.736650 7 C 2.595842 2.770429 3.478450 1.514790 2.134497 8 C 3.011642 2.833726 4.048515 2.535983 3.229142 9 H 3.540595 3.773165 4.301452 2.186767 2.509154 10 H 4.084777 3.845930 5.116306 3.504364 4.117244 11 H 2.708440 2.339417 3.768834 2.823559 3.571893 12 C 1.514799 2.134521 2.111644 2.595867 2.770440 13 C 2.536014 3.229102 3.207261 3.011725 2.833879 14 H 2.186763 2.509158 2.468235 3.540606 3.773175 15 H 3.504388 4.117181 4.082454 4.084861 3.846101 16 H 2.823624 3.571852 3.574599 2.708581 2.339701 6 7 8 9 10 6 H 0.000000 7 C 2.111661 0.000000 8 C 3.207178 1.315813 0.000000 9 H 2.468263 1.077146 2.064158 0.000000 10 H 4.082367 2.084783 1.073564 2.391914 0.000000 11 H 3.574444 2.097330 1.071944 3.038483 1.822022 12 C 3.478476 3.333236 3.433712 4.302496 4.431437 13 C 4.048613 3.433656 3.513272 4.250477 4.358460 14 H 4.301461 4.302488 4.250498 5.311896 5.220100 15 H 5.116407 4.431375 4.358453 5.220076 5.097869 16 H 3.769005 2.894199 3.155677 3.518825 3.902683 11 12 13 14 15 11 H 0.000000 12 C 2.894301 0.000000 13 C 3.155754 1.315812 0.000000 14 H 3.518873 1.077148 2.064153 0.000000 15 H 3.902763 2.084782 1.073564 2.391902 0.000000 16 H 3.131357 2.097343 1.071946 3.038488 1.822012 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 -0.574175 1.022012 -0.512509 2 1 0 -0.162344 0.958044 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 0.162397 0.958131 1.515926 6 1 0 1.076100 1.985226 0.454711 7 6 0 1.631617 -0.048805 0.339681 8 6 0 1.660497 -0.996043 -0.573155 9 1 0 2.440337 0.015732 1.048238 10 1 0 2.472128 -1.697117 -0.621010 11 1 0 0.879173 -1.125122 -1.295606 12 6 0 -1.631670 -0.048699 -0.339594 13 6 0 -1.660524 -0.996073 0.573101 14 1 0 -2.440370 0.015874 -1.048173 15 1 0 -2.472158 -1.697147 0.620881 16 1 0 -0.879151 -1.125322 1.295473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966208 2.1657666 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 223.7686977089 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) = -231.687716166 A.U. after 8 cycles Convg = 0.6181D-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 0.000010376 0.000003587 0.000001004 2 1 -0.000000044 -0.000000684 0.000002101 3 1 -0.000000677 0.000002232 -0.000000072 4 6 0.000002841 -0.000007355 0.000009663 5 1 -0.000000514 0.000001984 0.000001581 6 1 -0.000001029 -0.000000028 -0.000001614 7 6 -0.000003449 0.000012365 -0.000010684 8 6 -0.000009674 0.000001256 -0.000007153 9 1 0.000003799 -0.000003830 0.000002726 10 1 0.000002604 -0.000003229 0.000003035 11 1 0.000001472 -0.000004826 0.000001803 12 6 -0.000017991 -0.000001482 -0.000005716 13 6 0.000012492 -0.000005659 0.000003595 14 1 0.000003568 0.000002964 0.000001720 15 1 -0.000001596 0.000001177 -0.000000490 16 1 -0.000002177 0.000001527 -0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017991 RMS 0.000005424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009866 RMS 0.000003096 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.75D-08 DEPred=-5.62D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.70D-03 DXMaxT set to 1.25D+00 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00172 0.00246 0.00820 0.01473 0.01939 Eigenvalues --- 0.02800 0.02835 0.02929 0.03556 0.04519 Eigenvalues --- 0.05145 0.05257 0.05413 0.09931 0.10061 Eigenvalues --- 0.13173 0.14227 0.14848 0.15843 0.15991 Eigenvalues --- 0.16065 0.16097 0.16325 0.20780 0.22066 Eigenvalues --- 0.24154 0.25482 0.28050 0.31363 0.35322 Eigenvalues --- 0.36523 0.37160 0.37210 0.37230 0.37232 Eigenvalues --- 0.37268 0.37368 0.37419 0.37637 0.39911 Eigenvalues --- 0.54224 0.62843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.92352535D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.77718 0.31795 -0.12953 -0.01761 0.05201 Iteration 1 RMS(Cart)= 0.00005864 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R2 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R3 2.90890 0.00000 0.00002 -0.00003 -0.00001 2.90888 R4 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R5 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05322 R6 2.05536 0.00000 0.00000 0.00001 0.00000 2.05537 R7 2.86254 0.00001 0.00002 0.00000 0.00002 2.86256 R8 2.48653 0.00001 0.00003 -0.00002 0.00001 2.48653 R9 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R10 2.02874 0.00000 0.00000 -0.00001 0.00000 2.02874 R11 2.02568 0.00000 -0.00001 0.00001 0.00000 2.02568 R12 2.48653 0.00001 0.00002 -0.00001 0.00001 2.48653 R13 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 A1 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A2 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90940 A3 1.90542 0.00000 -0.00001 0.00000 -0.00001 1.90541 A4 1.88477 0.00000 0.00001 0.00000 0.00000 1.88477 A5 1.87323 0.00000 0.00000 0.00001 0.00001 1.87324 A6 2.03176 0.00000 0.00001 0.00000 0.00000 2.03177 A7 1.90941 0.00000 0.00000 0.00000 -0.00001 1.90940 A8 1.88479 0.00000 -0.00001 0.00000 -0.00001 1.88478 A9 2.03174 0.00001 0.00003 0.00000 0.00003 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.90540 0.00000 0.00001 0.00000 0.00001 1.90541 A12 1.87326 0.00000 -0.00003 0.00000 -0.00003 1.87323 A13 2.21852 0.00001 0.00004 -0.00002 0.00001 2.21853 A14 1.98961 0.00000 -0.00002 0.00000 -0.00001 1.98960 A15 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A16 2.11487 0.00000 -0.00001 0.00000 -0.00001 2.11487 A17 2.13915 0.00000 0.00001 -0.00001 0.00000 2.13915 A18 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 A19 2.21856 0.00000 -0.00001 -0.00001 -0.00002 2.21854 A20 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A21 2.07487 0.00000 0.00000 0.00001 0.00001 2.07488 A22 2.11487 0.00000 0.00000 -0.00001 0.00000 2.11487 A23 2.13917 0.00000 0.00001 -0.00002 -0.00002 2.13915 A24 2.02902 0.00000 -0.00001 0.00003 0.00002 2.02904 D1 -3.01676 0.00000 -0.00004 0.00002 -0.00001 -3.01677 D2 1.25990 0.00000 -0.00002 0.00002 -0.00001 1.25990 D3 -0.84719 0.00000 0.00000 0.00002 0.00002 -0.84717 D4 1.25991 0.00000 -0.00003 0.00002 -0.00001 1.25990 D5 -0.74662 0.00000 -0.00002 0.00001 0.00000 -0.74662 D6 -2.85371 0.00000 0.00001 0.00002 0.00002 -2.85368 D7 -0.84714 0.00000 -0.00005 0.00001 -0.00003 -0.84717 D8 -2.85367 0.00000 -0.00003 0.00000 -0.00003 -2.85369 D9 1.32243 0.00000 -0.00001 0.00001 0.00000 1.32243 D10 2.14376 0.00000 0.00003 0.00011 0.00014 2.14390 D11 -1.01817 0.00000 -0.00010 0.00004 -0.00006 -1.01823 D12 -2.14108 0.00000 0.00001 0.00012 0.00014 -2.14094 D13 0.98017 0.00000 -0.00012 0.00006 -0.00006 0.98011 D14 -0.02789 0.00000 0.00003 0.00013 0.00015 -0.02774 D15 3.09335 0.00000 -0.00010 0.00006 -0.00004 3.09331 D16 -0.02757 0.00000 -0.00016 0.00000 -0.00016 -0.02773 D17 3.09336 0.00000 -0.00009 0.00016 0.00008 3.09344 D18 2.14405 0.00000 -0.00013 0.00000 -0.00013 2.14392 D19 -1.01820 0.00000 -0.00006 0.00016 0.00010 -1.01810 D20 -2.14079 0.00000 -0.00015 0.00001 -0.00014 -2.14093 D21 0.98014 0.00000 -0.00007 0.00017 0.00010 0.98024 D22 3.11848 0.00001 0.00010 0.00012 0.00022 3.11870 D23 -0.04075 0.00000 0.00005 -0.00005 0.00000 -0.04075 D24 -0.00156 0.00000 0.00003 -0.00005 -0.00003 -0.00159 D25 3.12239 -0.00001 -0.00003 -0.00022 -0.00025 3.12215 D26 3.11869 0.00000 -0.00006 -0.00001 -0.00007 3.11862 D27 -0.04061 0.00000 -0.00007 -0.00008 -0.00015 -0.04077 D28 -0.00167 0.00000 0.00007 0.00006 0.00013 -0.00154 D29 3.12221 0.00000 0.00006 -0.00001 0.00005 3.12226 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-4.666696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0771 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0771 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4009 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.1725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9893 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.3281 -DE/DX = 0.0 ! ! A6 A(4,1,12) 116.4114 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4009 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.9904 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.4101 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0245 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.1711 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.33 -DE/DX = 0.0 ! ! A13 A(4,7,8) 127.1117 -DE/DX = 0.0 ! ! A14 A(4,7,9) 113.9964 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8817 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.1734 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.5642 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2552 -DE/DX = 0.0 ! ! A19 A(1,12,13) 127.1139 -DE/DX = 0.0 ! ! A20 A(1,12,14) 113.9952 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.881 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1733 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5654 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2541 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -172.8474 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 72.187 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -48.5403 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 72.1875 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -42.7781 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -163.5054 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -48.5375 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -163.503 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 75.7696 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 122.8287 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -58.3371 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -122.6747 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 56.1596 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -1.5981 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 177.2362 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -1.5798 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 177.2367 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 122.8448 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -58.3387 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -122.6584 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 56.1581 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 178.6757 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -2.3349 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0894 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 178.9 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 178.6879 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -2.3269 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0959 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8894 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503157 -1.203804 1.430237 2 1 0 -1.490704 -0.975399 1.038953 3 1 0 -0.223214 -0.356471 2.052045 4 6 0 0.500339 -1.291403 0.266264 5 1 0 1.457756 -1.642931 0.640837 6 1 0 0.674420 -0.283553 -0.103762 7 6 0 0.086774 -2.141471 -0.917349 8 6 0 -1.023406 -2.835804 -1.046838 9 1 0 0.795756 -2.137902 -1.728259 10 1 0 -1.229946 -3.391788 -1.941691 11 1 0 -1.760928 -2.894626 -0.271167 12 6 0 -0.594278 -2.416048 2.333995 13 6 0 0.069198 -3.546174 2.215779 14 1 0 -1.272850 -2.295277 3.161765 15 1 0 -0.054826 -4.340431 2.927336 16 1 0 0.745755 -3.736095 1.406292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086518 0.000000 3 H 1.087651 1.736650 0.000000 4 C 1.539322 2.158972 2.141645 0.000000 5 H 2.158973 3.049182 2.544042 1.086519 0.000000 6 H 2.141659 2.544054 2.336358 1.087652 1.736650 7 C 2.595842 2.770429 3.478450 1.514790 2.134497 8 C 3.011642 2.833726 4.048515 2.535983 3.229142 9 H 3.540595 3.773165 4.301452 2.186767 2.509154 10 H 4.084777 3.845930 5.116306 3.504364 4.117244 11 H 2.708440 2.339417 3.768834 2.823559 3.571893 12 C 1.514799 2.134521 2.111644 2.595867 2.770440 13 C 2.536014 3.229102 3.207261 3.011725 2.833879 14 H 2.186763 2.509158 2.468235 3.540606 3.773175 15 H 3.504388 4.117181 4.082454 4.084861 3.846101 16 H 2.823624 3.571852 3.574599 2.708581 2.339701 6 7 8 9 10 6 H 0.000000 7 C 2.111661 0.000000 8 C 3.207178 1.315813 0.000000 9 H 2.468263 1.077146 2.064158 0.000000 10 H 4.082367 2.084783 1.073564 2.391914 0.000000 11 H 3.574444 2.097330 1.071944 3.038483 1.822022 12 C 3.478476 3.333236 3.433712 4.302496 4.431437 13 C 4.048613 3.433656 3.513272 4.250477 4.358460 14 H 4.301461 4.302488 4.250498 5.311896 5.220100 15 H 5.116407 4.431375 4.358453 5.220076 5.097869 16 H 3.769005 2.894199 3.155677 3.518825 3.902683 11 12 13 14 15 11 H 0.000000 12 C 2.894301 0.000000 13 C 3.155754 1.315812 0.000000 14 H 3.518873 1.077148 2.064153 0.000000 15 H 3.902763 2.084782 1.073564 2.391902 0.000000 16 H 3.131357 2.097343 1.071946 3.038488 1.822012 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 -0.574175 1.022012 -0.512509 2 1 0 -0.162344 0.958044 -1.515915 3 1 0 -1.075978 1.985259 -0.454756 4 6 0 0.574233 1.022016 0.512514 5 1 0 0.162397 0.958131 1.515926 6 1 0 1.076100 1.985226 0.454711 7 6 0 1.631617 -0.048805 0.339681 8 6 0 1.660497 -0.996043 -0.573155 9 1 0 2.440337 0.015732 1.048238 10 1 0 2.472128 -1.697117 -0.621010 11 1 0 0.879173 -1.125122 -1.295606 12 6 0 -1.631670 -0.048699 -0.339594 13 6 0 -1.660524 -0.996073 0.573101 14 1 0 -2.440370 0.015874 -1.048173 15 1 0 -2.472158 -1.697147 0.620881 16 1 0 -0.879151 -1.125322 1.295473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943245 2.5966208 2.1657666 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11755 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42918 1.43968 Alpha virt. eigenvalues -- 1.44884 1.48462 1.51477 1.63184 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99486 2.04428 2.26754 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429629 0.382910 0.390267 0.257389 -0.042173 -0.041960 2 H 0.382910 0.509663 -0.028477 -0.042172 0.003378 -0.001062 3 H 0.390267 -0.028477 0.506699 -0.041962 -0.001063 -0.003292 4 C 0.257389 -0.042172 -0.041962 5.429631 0.382909 0.390268 5 H -0.042173 0.003378 -0.001063 0.382909 0.509666 -0.028476 6 H -0.041960 -0.001062 -0.003292 0.390268 -0.028476 0.506691 7 C -0.072134 -0.002278 0.003273 0.268253 -0.048613 -0.050667 8 C -0.003164 0.002151 -0.000034 -0.069820 0.000876 0.001055 9 H 0.002273 0.000023 -0.000028 -0.042422 -0.000361 -0.000822 10 H 0.000014 -0.000044 0.000000 0.002538 -0.000053 -0.000058 11 H -0.001318 0.000036 0.000093 -0.002900 0.000042 0.000025 12 C 0.268258 -0.048610 -0.050670 -0.072131 -0.002277 0.003273 13 C -0.069813 0.000874 0.001057 -0.003162 0.002151 -0.000034 14 H -0.042424 -0.000360 -0.000823 0.002273 0.000023 -0.000028 15 H 0.002537 -0.000053 -0.000058 0.000014 -0.000044 0.000000 16 H -0.002900 0.000042 0.000025 -0.001317 0.000036 0.000093 7 8 9 10 11 12 1 C -0.072134 -0.003164 0.002273 0.000014 -0.001318 0.268258 2 H -0.002278 0.002151 0.000023 -0.000044 0.000036 -0.048610 3 H 0.003273 -0.000034 -0.000028 0.000000 0.000093 -0.050670 4 C 0.268253 -0.069820 -0.042422 0.002538 -0.002900 -0.072131 5 H -0.048613 0.000876 -0.000361 -0.000053 0.000042 -0.002277 6 H -0.050667 0.001055 -0.000822 -0.000058 0.000025 0.003273 7 C 5.255904 0.548277 0.403814 -0.052360 -0.049627 0.003950 8 C 0.548277 5.202863 -0.044976 0.397006 0.396642 -0.001533 9 H 0.403814 -0.044976 0.465889 -0.002728 0.002265 -0.000068 10 H -0.052360 0.397006 -0.002728 0.468722 -0.021468 0.000007 11 H -0.049627 0.396642 0.002265 -0.021468 0.455056 0.001306 12 C 0.003950 -0.001533 -0.000068 0.000007 0.001306 5.255884 13 C -0.001533 -0.002601 0.000024 0.000034 0.001270 0.548281 14 H -0.000068 0.000024 0.000000 0.000000 0.000027 0.403814 15 H 0.000007 0.000034 0.000000 0.000000 0.000010 -0.052361 16 H 0.001306 0.001271 0.000027 0.000010 0.000022 -0.049624 13 14 15 16 1 C -0.069813 -0.042424 0.002537 -0.002900 2 H 0.000874 -0.000360 -0.000053 0.000042 3 H 0.001057 -0.000823 -0.000058 0.000025 4 C -0.003162 0.002273 0.000014 -0.001317 5 H 0.002151 0.000023 -0.000044 0.000036 6 H -0.000034 -0.000028 0.000000 0.000093 7 C -0.001533 -0.000068 0.000007 0.001306 8 C -0.002601 0.000024 0.000034 0.001271 9 H 0.000024 0.000000 0.000000 0.000027 10 H 0.000034 0.000000 0.000000 0.000010 11 H 0.001270 0.000027 0.000010 0.000022 12 C 0.548281 0.403814 -0.052361 -0.049624 13 C 5.202859 -0.044979 0.397006 0.396638 14 H -0.044979 0.465896 -0.002728 0.002265 15 H 0.397006 -0.002728 0.468726 -0.021469 16 H 0.396638 0.002265 -0.021469 0.455052 Mulliken atomic charges: 1 1 C -0.457391 2 H 0.223979 3 H 0.224993 4 C -0.457389 5 H 0.223979 6 H 0.224995 7 C -0.207503 8 C -0.428069 9 H 0.217090 10 H 0.208379 11 H 0.218520 12 C -0.207498 13 C -0.428072 14 H 0.217088 15 H 0.208378 16 H 0.218523 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008420 4 C -0.008415 7 C 0.009586 8 C -0.001170 12 C 0.009589 13 C -0.001171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.4557 Z= -0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6947 YY= -38.4501 ZZ= -38.4981 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1471 YY= 0.0976 ZZ= 0.0495 XY= 0.0001 XZ= 2.1556 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 2.3617 ZZZ= -0.0008 XYY= -0.0001 XXY= -4.9994 XXZ= -0.0006 XZZ= 0.0008 YZZ= -0.5494 YYZ= 0.0001 XYZ= 3.3118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6605 YYYY= -243.2237 ZZZZ= -130.5606 XXXY= 0.0001 XXXZ= 19.6738 YYYX= 0.0015 YYYZ= -0.0005 ZZZX= 5.0547 ZZZY= 0.0005 XXYY= -117.4511 XXZZ= -111.0402 YYZZ= -63.4230 XXYZ= 0.0004 YYXZ= -4.3247 ZZXY= -0.0006 N-N= 2.237686977089D+02 E-N=-9.857953121872D+02 KE= 2.312701636873D+02 1|1|UNPC-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|JT2010|30-Oct-2012|0||# opt h f/3-21g geom=connectivity||react_gauche||0,1|C,-0.5031566526,-1.203803 8907,1.430237151|H,-1.490703603,-0.9753986437,1.0389531321|H,-0.223214 4598,-0.3564709515,2.0520446133|C,0.5003392041,-1.2914032551,0.2662636 974|H,1.4577562168,-1.6429312997,0.6408367168|H,0.6744201088,-0.283552 6393,-0.1037624279|C,0.086773544,-2.141470903,-0.9173486526|C,-1.02340 56043,-2.8358038947,-1.0468382345|H,0.7957558965,-2.137901862,-1.72825 90798|H,-1.2299458665,-3.3917879987,-1.9416914995|H,-1.760927895,-2.89 46261621,-0.2711672758|C,-0.5942784678,-2.4160476478,2.3339950898|C,0. 0691982494,-3.5461742066,2.2157794806|H,-1.2728500866,-2.2952772141,3. 1617654074|H,-0.0548260834,-4.34043126,2.9273364234|H,0.7457547194,-3. 736094991,1.4062916882||Version=EM64W-G09RevC.01|State=1-A|HF=-231.687 7162|RMSD=6.181e-009|RMSF=5.424e-006|Dipole=0.0422016,0.1726581,0.0233 751|Quadrupole=0.0587641,-0.0325155,-0.0262486,0.2126523,-1.5418422,0. 3907036|PG=C01 [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:44:27 2012.