Entering Link 1 = C:\G09W\l1.exe PID= 2712. 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 04-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\gauche6_opt_321G_m on.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; -------------------- gauche6_opt_321G_mon -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.07434 1.57167 0.55408 H -1.53743 0.64965 0.63466 H -3.09742 1.41346 0.82462 C -1.44877 2.61428 1.49918 C -0.84748 2.21472 2.64607 H -1.48888 3.65416 1.25032 H -0.41283 2.93913 3.30274 H -0.80737 1.17484 2.89494 C -2.00022 2.08378 -0.89639 H -2.43487 1.35937 -1.55305 H -2.53713 3.0058 -0.97697 C -0.52775 2.31148 -1.28576 C 0.44617 1.55336 -0.72604 H -0.27365 3.06826 -1.99823 H 1.46925 1.71157 -0.99658 H 0.19206 0.79658 -0.01357 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(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3552 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 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(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 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) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -90.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -150.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 180.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -180.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 60.0 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.9999 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.0001 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -180.0 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 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 -2.074344 1.571668 0.554077 2 1 0 -1.537427 0.649645 0.634663 3 1 0 -3.097417 1.413461 0.824616 4 6 0 -1.448772 2.614278 1.499182 5 6 0 -0.847475 2.214719 2.646074 6 1 0 -1.488875 3.654161 1.250316 7 1 0 -0.412825 2.939129 3.302739 8 1 0 -0.807372 1.174835 2.894941 9 6 0 -2.000216 2.083782 -0.896387 10 1 0 -2.434867 1.359371 -1.553051 11 1 0 -2.537133 3.005804 -0.976973 12 6 0 -0.527755 2.311482 -1.285761 13 6 0 0.446172 1.553362 -0.726040 14 1 0 -0.273647 3.068263 -1.998229 15 1 0 1.469245 1.711570 -0.996579 16 1 0 0.192064 0.796580 -0.013573 --------------------------------------------------------------------- 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 C 2.509019 2.640315 3.003658 1.355200 0.000000 6 H 2.272510 3.067328 2.790944 1.070000 2.105120 7 H 3.490808 3.691219 3.959267 2.105120 1.070000 8 H 2.691159 2.432624 3.096368 2.105120 1.070000 9 C 1.540000 2.148263 2.148263 2.514809 3.727598 10 H 2.148263 2.468846 2.468846 3.444314 4.569911 11 H 2.148263 3.024610 2.468846 2.732978 4.075197 12 C 2.514809 2.732978 3.444314 2.948875 3.946000 13 C 2.827019 2.569607 3.870547 3.109335 3.671794 14 H 3.463607 3.791962 4.322095 3.717379 4.756824 15 H 3.870547 3.581719 4.925447 3.944430 4.346180 16 H 2.461624 1.852819 3.450187 2.878332 3.188335 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 2.708485 4.569911 4.077159 0.000000 10 H 3.744306 5.492084 4.739981 1.070000 0.000000 11 H 2.545589 4.778395 4.619116 1.070000 1.747303 12 C 3.026256 4.632654 4.341477 1.540000 2.148263 13 C 3.473290 4.346181 3.850475 2.509019 3.003658 14 H 3.517542 5.304367 5.273808 2.272510 2.790944 15 H 4.191977 4.851106 4.540374 3.490808 3.959267 16 H 3.548061 3.994287 3.098612 2.691159 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 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 0.368424 -0.914951 -0.546350 2 1 0 0.299985 -0.322423 -1.434678 3 1 0 0.785503 -1.870645 -0.786336 4 6 0 1.272131 -0.202880 0.477304 5 6 0 2.279723 0.596807 0.050892 6 1 0 1.104487 -0.339523 1.525218 7 1 0 2.907625 1.091556 0.762132 8 1 0 2.447367 0.733450 -0.997022 9 6 0 -1.037067 -1.104334 0.053925 10 1 0 -1.664968 -1.599084 -0.657315 11 1 0 -0.968629 -1.696862 0.942253 12 6 0 -1.637350 0.271151 0.399326 13 6 0 -1.291514 1.362740 -0.325518 14 1 0 -2.327484 0.364980 1.211613 15 1 0 -1.708593 2.318435 -0.085532 16 1 0 -0.601380 1.268912 -1.137806 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5517158 2.5543399 2.0354915 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 222.9427366351 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) = -231.674726573 A.U. after 12 cycles Convg = 0.7953D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17501 -11.17390 -11.16612 -11.16533 -11.15718 Alpha occ. eigenvalues -- -11.15384 -1.09910 -1.03097 -0.96650 -0.86781 Alpha occ. eigenvalues -- -0.76784 -0.73688 -0.66309 -0.62517 -0.61329 Alpha occ. eigenvalues -- -0.57560 -0.55199 -0.53569 -0.49307 -0.47513 Alpha occ. eigenvalues -- -0.46602 -0.36244 -0.33576 Alpha virt. eigenvalues -- 0.17760 0.19041 0.28263 0.28376 0.30710 Alpha virt. eigenvalues -- 0.32384 0.35071 0.36029 0.37178 0.37690 Alpha virt. eigenvalues -- 0.38906 0.41834 0.43708 0.50291 0.50624 Alpha virt. eigenvalues -- 0.56912 0.60050 0.88590 0.90759 0.93850 Alpha virt. eigenvalues -- 0.95558 0.97076 1.01568 1.02005 1.04586 Alpha virt. eigenvalues -- 1.08335 1.09044 1.10108 1.13187 1.16016 Alpha virt. eigenvalues -- 1.19034 1.24365 1.28636 1.32771 1.34243 Alpha virt. eigenvalues -- 1.36856 1.39165 1.39551 1.40890 1.44548 Alpha virt. eigenvalues -- 1.46485 1.49539 1.57195 1.62871 1.67180 Alpha virt. eigenvalues -- 1.77463 1.80402 2.05767 2.08737 2.21305 Alpha virt. eigenvalues -- 2.54931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.453094 0.392931 0.389009 0.274164 -0.085243 -0.032995 2 H 0.392931 0.497397 -0.023869 -0.048043 -0.000220 0.001691 3 H 0.389009 -0.023869 0.485761 -0.043940 -0.000817 0.001012 4 C 0.274164 -0.048043 -0.043940 5.272645 0.542070 0.398497 5 C -0.085243 -0.000220 -0.000817 0.542070 5.215659 -0.037769 6 H -0.032995 0.001691 0.001012 0.398497 -0.037769 0.443949 7 H 0.002644 0.000056 -0.000056 -0.050747 0.394657 -0.001356 8 H -0.001601 0.001486 0.000275 -0.055061 0.400912 0.001989 9 C 0.254289 -0.041205 -0.042064 -0.090053 0.002757 -0.002233 10 H -0.041777 -0.001846 -0.000740 0.003831 -0.000059 0.000032 11 H -0.042549 0.003254 -0.002156 -0.001590 0.000030 0.001772 12 C -0.082720 -0.002945 0.003948 -0.003358 -0.000433 0.000691 13 C -0.015729 -0.001751 0.000203 -0.002239 -0.001135 0.000249 14 H 0.002002 -0.000019 -0.000025 -0.000062 0.000001 -0.000081 15 H 0.000141 0.000017 -0.000001 -0.000053 -0.000008 0.000003 16 H -0.003780 0.000932 0.000193 -0.000034 0.000613 0.000025 7 8 9 10 11 12 1 C 0.002644 -0.001601 0.254289 -0.041777 -0.042549 -0.082720 2 H 0.000056 0.001486 -0.041205 -0.001846 0.003254 -0.002945 3 H -0.000056 0.000275 -0.042064 -0.000740 -0.002156 0.003948 4 C -0.050747 -0.055061 -0.090053 0.003831 -0.001590 -0.003358 5 C 0.394657 0.400912 0.002757 -0.000059 0.000030 -0.000433 6 H -0.001356 0.001989 -0.002233 0.000032 0.001772 0.000691 7 H 0.466113 -0.019206 -0.000079 0.000001 0.000001 0.000001 8 H -0.019206 0.469615 0.000026 0.000001 0.000002 -0.000001 9 C -0.000079 0.000026 5.442445 0.388713 0.387215 0.271127 10 H 0.000001 0.000001 0.388713 0.485550 -0.023752 -0.043090 11 H 0.000001 0.000002 0.387215 -0.023752 0.506821 -0.046501 12 C 0.000001 -0.000001 0.271127 -0.043090 -0.046501 5.301648 13 C 0.000022 -0.000026 -0.086036 -0.000574 0.002885 0.535240 14 H 0.000000 0.000000 -0.031079 0.000678 -0.001671 0.403366 15 H 0.000000 0.000001 0.002532 -0.000061 -0.000043 -0.049118 16 H 0.000000 0.000086 -0.002763 0.000223 0.000037 -0.053097 13 14 15 16 1 C -0.015729 0.002002 0.000141 -0.003780 2 H -0.001751 -0.000019 0.000017 0.000932 3 H 0.000203 -0.000025 -0.000001 0.000193 4 C -0.002239 -0.000062 -0.000053 -0.000034 5 C -0.001135 0.000001 -0.000008 0.000613 6 H 0.000249 -0.000081 0.000003 0.000025 7 H 0.000022 0.000000 0.000000 0.000000 8 H -0.000026 0.000000 0.000001 0.000086 9 C -0.086036 -0.031079 0.002532 -0.002763 10 H -0.000574 0.000678 -0.000061 0.000223 11 H 0.002885 -0.001671 -0.000043 0.000037 12 C 0.535240 0.403366 -0.049118 -0.053097 13 C 5.223181 -0.040058 0.394929 0.399808 14 H -0.040058 0.444536 -0.001523 0.001880 15 H 0.394929 -0.001523 0.459858 -0.018593 16 H 0.399808 0.001880 -0.018593 0.460705 Mulliken atomic charges: 1 1 C -0.461879 2 H 0.222136 3 H 0.233267 4 C -0.196029 5 C -0.431015 6 H 0.224526 7 H 0.207951 8 H 0.201502 9 C -0.453593 10 H 0.232871 11 H 0.216247 12 C -0.234757 13 C -0.408968 14 H 0.222056 15 H 0.211920 16 H 0.213766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006476 4 C 0.028497 5 C -0.021562 9 C -0.004475 12 C -0.012702 13 C 0.016717 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 667.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2788 Y= -0.3999 Z= 0.0260 Tot= 0.4881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7524 YY= -38.5945 ZZ= -37.1609 XY= 1.0569 XZ= -1.4795 YZ= -0.3972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9165 YY= 0.2414 ZZ= 1.6750 XY= 1.0569 XZ= -1.4795 YZ= -0.3972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6599 YYY= 0.0488 ZZZ= 1.0431 XYY= -2.8732 XXY= 4.6755 XXZ= 4.4316 XZZ= 1.7147 YZZ= -0.4464 YYZ= -0.9093 XYZ= -0.7422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.3891 YYYY= -247.7696 ZZZZ= -103.2922 XXXY= 17.7221 XXXZ= -10.7044 YYYX= -8.0524 YYYZ= 1.1248 ZZZX= -2.6697 ZZZY= -2.4387 XXYY= -131.5139 XXZZ= -104.6574 YYZZ= -60.2430 XXYZ= 6.7135 YYXZ= -0.7184 ZZXY= 3.7617 N-N= 2.229427366351D+02 E-N=-9.840618591375D+02 KE= 2.311424262340D+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 0.004172811 0.030161985 -0.000912527 2 1 -0.002859671 -0.007385605 0.004681402 3 1 -0.010503506 -0.003245996 0.002733208 4 6 0.017386628 -0.038794384 0.044219697 5 6 -0.023587752 0.024102972 -0.043505544 6 1 -0.002602908 0.001260131 -0.003997572 7 1 0.001779358 -0.002524977 0.004879180 8 1 0.003189687 -0.001234355 0.004262958 9 6 0.023752239 0.000857299 0.003658280 10 1 -0.006454817 -0.004540011 -0.009118562 11 1 -0.007102213 0.007482216 -0.002319079 12 6 0.023677110 -0.037421747 0.026176446 13 6 -0.031766732 0.032050027 -0.029083164 14 1 -0.002212444 0.001960144 -0.002465626 15 1 0.002981576 -0.003475148 0.002044885 16 1 0.010150635 0.000747448 -0.001253982 ------------------------------------------------------------------- Cartesian Forces: Max 0.044219697 RMS 0.017398681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043340450 RMS 0.011916828 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=-3.22767636D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.23915337 RMS(Int)= 0.01267945 Iteration 2 RMS(Cart)= 0.02153149 RMS(Int)= 0.00069303 Iteration 3 RMS(Cart)= 0.00034322 RMS(Int)= 0.00066894 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00066894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00528 0.00000 0.01197 0.01197 2.03398 R2 2.02201 0.01121 0.00000 0.02542 0.02542 2.04743 R3 2.91018 -0.00960 0.00000 -0.02774 -0.02774 2.88244 R4 2.91018 0.01149 0.00000 0.03320 0.03320 2.94338 R5 2.56096 -0.04334 0.00000 -0.06955 -0.06955 2.49141 R6 2.02201 0.00225 0.00000 0.00511 0.00511 2.02711 R7 2.02201 0.00201 0.00000 0.00455 0.00455 2.02656 R8 2.02201 0.00231 0.00000 0.00524 0.00524 2.02725 R9 2.02201 0.01129 0.00000 0.02560 0.02560 2.04761 R10 2.02201 0.01019 0.00000 0.02309 0.02309 2.04510 R11 2.91018 0.00296 0.00000 0.00854 0.00854 2.91872 R12 2.56096 -0.04148 0.00000 -0.06656 -0.06656 2.49439 R13 2.02201 0.00250 0.00000 0.00567 0.00567 2.02768 R14 2.02201 0.00182 0.00000 0.00413 0.00413 2.02613 R15 2.02201 -0.00377 0.00000 -0.00856 -0.00856 2.01345 A1 1.91063 -0.00083 0.00000 -0.03086 -0.03093 1.87970 A2 1.91063 -0.00427 0.00000 -0.00236 -0.00442 1.90622 A3 1.91063 0.00059 0.00000 0.02451 0.02343 1.93406 A4 1.91063 -0.00459 0.00000 -0.02420 -0.02376 1.88688 A5 1.91063 -0.00552 0.00000 -0.02861 -0.02799 1.88264 A6 1.91063 0.01460 0.00000 0.06153 0.06078 1.97142 A7 2.09440 0.01567 0.00000 0.05696 0.05691 2.15131 A8 2.09440 -0.01225 0.00000 -0.04955 -0.04960 2.04480 A9 2.09440 -0.00342 0.00000 -0.00741 -0.00746 2.08693 A10 2.09440 0.00396 0.00000 0.01889 0.01888 2.11328 A11 2.09440 0.00296 0.00000 0.01412 0.01412 2.10852 A12 2.09440 -0.00692 0.00000 -0.03301 -0.03301 2.06139 A13 1.91063 -0.00766 0.00000 -0.01143 -0.01311 1.89753 A14 1.91063 -0.01181 0.00000 -0.04347 -0.04348 1.86715 A15 1.91063 0.03980 0.00000 0.15804 0.15710 2.06774 A16 1.91063 0.00315 0.00000 -0.03233 -0.03453 1.87610 A17 1.91063 -0.01228 0.00000 -0.03412 -0.03706 1.87358 A18 1.91063 -0.01120 0.00000 -0.03668 -0.03667 1.87396 A19 2.09440 0.03690 0.00000 0.13415 0.13396 2.22835 A20 2.09440 -0.02131 0.00000 -0.08074 -0.08092 2.01347 A21 2.09440 -0.01558 0.00000 -0.05341 -0.05361 2.04079 A22 2.09440 -0.00016 0.00000 -0.00075 -0.00075 2.09364 A23 2.09440 0.00971 0.00000 0.04630 0.04630 2.14069 A24 2.09440 -0.00955 0.00000 -0.04554 -0.04554 2.04885 D1 -0.52360 0.00396 0.00000 0.02847 0.02848 -0.49512 D2 2.61799 0.00486 0.00000 0.04712 0.04696 2.66495 D3 1.57080 -0.00247 0.00000 -0.02560 -0.02528 1.54552 D4 -1.57080 -0.00157 0.00000 -0.00694 -0.00680 -1.57759 D5 -2.61799 -0.00310 0.00000 -0.03778 -0.03784 -2.65584 D6 0.52360 -0.00220 0.00000 -0.01912 -0.01936 0.50424 D7 1.04720 0.00154 0.00000 0.01056 0.01040 1.05760 D8 -3.14159 -0.00652 0.00000 -0.06266 -0.06281 3.07878 D9 -1.04720 -0.00310 0.00000 -0.03743 -0.03873 -1.08593 D10 -1.04720 0.00556 0.00000 0.05087 0.05120 -0.99600 D11 1.04720 -0.00250 0.00000 -0.02235 -0.02202 1.02518 D12 3.14159 0.00092 0.00000 0.00288 0.00206 -3.13953 D13 3.14159 0.00562 0.00000 0.06035 0.06132 -3.08027 D14 -1.04720 -0.00244 0.00000 -0.01287 -0.01190 -1.05909 D15 1.04720 0.00098 0.00000 0.01236 0.01218 1.05938 D16 -3.14159 0.00099 0.00000 0.01761 0.01774 -3.12385 D17 0.00000 0.00116 0.00000 0.02034 0.02047 0.02047 D18 0.00000 0.00008 0.00000 -0.00104 -0.00117 -0.00116 D19 -3.14159 0.00026 0.00000 0.00169 0.00156 -3.14003 D20 0.52360 0.00319 0.00000 0.05383 0.05362 0.57722 D21 -2.61799 0.00136 0.00000 0.01594 0.01593 -2.60206 D22 -1.57080 -0.00427 0.00000 -0.00805 -0.00746 -1.57825 D23 1.57080 -0.00611 0.00000 -0.04594 -0.04514 1.52565 D24 2.61799 0.00625 0.00000 0.07491 0.07423 2.69222 D25 -0.52360 0.00441 0.00000 0.03702 0.03654 -0.48706 D26 -3.14159 -0.00138 0.00000 -0.02606 -0.02621 3.11538 D27 0.00000 -0.00137 0.00000 -0.02590 -0.02605 -0.02605 D28 0.00000 0.00046 0.00000 0.01184 0.01199 0.01199 D29 -3.14159 0.00047 0.00000 0.01200 0.01215 -3.12944 Item Value Threshold Converged? Maximum Force 0.043340 0.000450 NO RMS Force 0.011917 0.000300 NO Maximum Displacement 0.978915 0.001800 NO RMS Displacement 0.247214 0.001200 NO Predicted change in Energy=-1.801800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.090274 1.611906 0.644661 2 1 0 -1.665357 0.636054 0.804841 3 1 0 -3.154094 1.543785 0.838358 4 6 0 -1.487870 2.592344 1.645889 5 6 0 -1.046390 2.231949 2.834747 6 1 0 -1.445464 3.624223 1.355861 7 1 0 -0.643757 2.953804 3.518027 8 1 0 -1.078043 1.205396 3.144628 9 6 0 -1.901702 2.061647 -0.834593 10 1 0 -2.406071 1.352838 -1.480561 11 1 0 -2.404122 3.014157 -0.941825 12 6 0 -0.464868 2.234898 -1.374070 13 6 0 0.610439 1.545501 -1.041229 14 1 0 -0.345618 2.985758 -2.131251 15 1 0 1.549148 1.756033 -1.514599 16 1 0 0.593400 0.771816 -0.308869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076336 0.000000 3 H 1.083453 1.743971 0.000000 4 C 1.525322 2.136804 2.127883 0.000000 5 C 2.504121 2.655281 2.983547 1.318397 0.000000 6 H 2.229574 3.046494 2.741431 1.072702 2.069973 7 H 3.485590 3.711740 3.933265 2.085205 1.072409 8 H 2.727581 2.478647 3.121438 2.082738 1.072772 9 C 1.557568 2.185388 2.153005 2.570153 3.771553 10 H 2.164120 2.507090 2.444051 3.486282 4.609062 11 H 2.140501 3.041709 2.427654 2.777357 4.088738 12 C 2.665584 2.957217 3.550269 3.208497 4.248801 13 C 3.184413 3.068276 4.207678 3.566425 4.270771 14 H 3.554853 3.985406 4.334212 3.965640 5.071532 15 H 4.234214 4.119126 5.263263 4.462239 5.087251 16 H 2.969357 2.522056 3.994468 3.386309 3.834478 6 7 8 9 10 6 H 0.000000 7 H 2.401491 0.000000 8 H 3.030744 1.839827 0.000000 9 C 2.729081 4.617757 4.152804 0.000000 10 H 3.758622 5.536672 4.814330 1.083547 0.000000 11 H 2.563311 4.795082 4.661459 1.082220 1.746488 12 C 3.216257 4.947872 4.674878 1.544520 2.134863 13 C 3.780722 4.933877 4.526372 2.572928 3.054417 14 H 3.711771 5.657230 5.616140 2.226365 2.708374 15 H 4.549436 5.618791 5.377149 3.530464 3.975863 16 H 3.881304 4.575671 3.861134 2.857549 3.272198 11 12 13 14 15 11 H 0.000000 12 C 2.134194 0.000000 13 C 3.354759 1.319976 0.000000 14 H 2.377599 1.073002 2.043657 0.000000 15 H 4.187993 2.074927 1.072183 2.341500 0.000000 16 H 3.796560 2.096472 1.065472 3.017345 1.826451 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 0.569488 -0.858280 -0.512251 2 1 0 0.519549 -0.358744 -1.464338 3 1 0 1.052461 -1.815622 -0.667504 4 6 0 1.435316 -0.039254 0.439665 5 6 0 2.414181 0.744876 0.033297 6 1 0 1.232539 -0.132479 1.488893 7 1 0 3.011887 1.293177 0.734847 8 1 0 2.633287 0.853880 -1.011189 9 6 0 -0.859050 -1.128732 0.046457 10 1 0 -1.390996 -1.764077 -0.651713 11 1 0 -0.738382 -1.685864 0.966372 12 6 0 -1.769864 0.079789 0.355390 13 6 0 -1.816720 1.237270 -0.277365 14 1 0 -2.464066 -0.061969 1.161195 15 1 0 -2.519081 1.987063 0.029354 16 1 0 -1.177305 1.470620 -1.097077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9046065 2.1201469 1.7585495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5424011534 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) = -231.684841038 A.U. after 13 cycles Convg = 0.6911D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009832869 0.010552160 -0.003794046 2 1 0.001279231 -0.005195213 0.000146149 3 1 -0.002393070 -0.000932762 -0.002184743 4 6 0.000804200 -0.007839676 0.000734129 5 6 -0.001466105 0.003642909 -0.006633926 6 1 -0.001205612 0.001661291 -0.002282330 7 1 0.000123756 -0.001721097 0.002305490 8 1 0.001855862 -0.000517716 0.003147627 9 6 0.009818334 0.002355264 0.000379996 10 1 -0.002870958 -0.000183540 -0.001138556 11 1 -0.002169713 0.001219214 -0.002448289 12 6 -0.003136572 -0.006231693 0.010246031 13 6 -0.009246718 0.005959701 -0.002643672 14 1 -0.004249465 0.002835555 -0.001505598 15 1 0.001888955 -0.001964685 0.000824775 16 1 0.001135006 -0.003639713 0.004846964 ------------------------------------------------------------------- Cartesian Forces: Max 0.010552160 RMS 0.004320188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017331176 RMS 0.004191453 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= -1.01D-02 DEPred=-1.80D-02 R= 5.61D-01 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0490D+00 Trust test= 5.61D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01239 0.01248 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03412 Eigenvalues --- 0.03958 0.05275 0.05422 0.09312 0.10116 Eigenvalues --- 0.12784 0.13368 0.15250 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.21219 0.21991 Eigenvalues --- 0.22023 0.26032 0.28305 0.28519 0.35188 Eigenvalues --- 0.36491 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39249 Eigenvalues --- 0.52893 0.54227 RFO step: Lambda=-3.91176052D-03 EMin= 2.36758430D-03 Quartic linear search produced a step of -0.19496. Iteration 1 RMS(Cart)= 0.13699587 RMS(Int)= 0.00498016 Iteration 2 RMS(Cart)= 0.00708349 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00015601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03398 0.00524 -0.00233 0.01528 0.01294 2.04692 R2 2.04743 0.00202 -0.00496 0.01294 0.00799 2.05542 R3 2.88244 -0.00482 0.00541 -0.02254 -0.01714 2.86530 R4 2.94338 -0.00910 -0.00647 -0.01444 -0.02091 2.92246 R5 2.49141 -0.00128 0.01356 -0.02622 -0.01266 2.47875 R6 2.02711 0.00217 -0.00100 0.00637 0.00538 2.03249 R7 2.02656 0.00036 -0.00089 0.00231 0.00142 2.02798 R8 2.02725 0.00135 -0.00102 0.00467 0.00365 2.03089 R9 2.04761 0.00214 -0.00499 0.01326 0.00827 2.05587 R10 2.04510 0.00232 -0.00450 0.01281 0.00831 2.05340 R11 2.91872 -0.01711 -0.00167 -0.04488 -0.04655 2.87217 R12 2.49439 -0.00449 0.01298 -0.02994 -0.01697 2.47743 R13 2.02768 0.00257 -0.00111 0.00744 0.00633 2.03401 R14 2.02613 0.00090 -0.00080 0.00334 0.00253 2.02866 R15 2.01345 0.00596 0.00167 0.00985 0.01152 2.02497 A1 1.87970 -0.00038 0.00603 -0.00522 0.00072 1.88042 A2 1.90622 0.00118 0.00086 0.00014 0.00136 1.90758 A3 1.93406 0.00003 -0.00457 -0.00344 -0.00782 1.92624 A4 1.88688 0.00249 0.00463 0.01346 0.01800 1.90488 A5 1.88264 -0.00099 0.00546 -0.01482 -0.00949 1.87315 A6 1.97142 -0.00223 -0.01185 0.00947 -0.00223 1.96918 A7 2.15131 0.00427 -0.01110 0.03337 0.02228 2.17358 A8 2.04480 -0.00430 0.00967 -0.03352 -0.02386 2.02094 A9 2.08693 0.00003 0.00145 0.00024 0.00169 2.08862 A10 2.11328 0.00151 -0.00368 0.01297 0.00929 2.12257 A11 2.10852 0.00268 -0.00275 0.01734 0.01459 2.12310 A12 2.06139 -0.00419 0.00644 -0.03031 -0.02388 2.03751 A13 1.89753 0.00350 0.00256 -0.00602 -0.00354 1.89398 A14 1.86715 0.00679 0.00848 0.02119 0.02996 1.89711 A15 2.06774 -0.01733 -0.03063 -0.01707 -0.04759 2.02015 A16 1.87610 -0.00338 0.00673 -0.00791 -0.00088 1.87522 A17 1.87358 0.00644 0.00722 0.00107 0.00827 1.88184 A18 1.87396 0.00469 0.00715 0.00911 0.01667 1.89064 A19 2.22835 -0.00766 -0.02612 0.01507 -0.01125 2.21710 A20 2.01347 -0.00093 0.01578 -0.03450 -0.01892 1.99455 A21 2.04079 0.00859 0.01045 0.02049 0.03074 2.07153 A22 2.09364 0.00295 0.00015 0.01430 0.01439 2.10804 A23 2.14069 -0.00048 -0.00903 0.01129 0.00221 2.14290 A24 2.04885 -0.00247 0.00888 -0.02559 -0.01676 2.03209 D1 -0.49512 -0.00021 -0.00555 0.07663 0.07103 -0.42410 D2 2.66495 -0.00019 -0.00916 0.07101 0.06189 2.72684 D3 1.54552 0.00137 0.00493 0.07798 0.08284 1.62836 D4 -1.57759 0.00140 0.00133 0.07237 0.07371 -1.50388 D5 -2.65584 0.00043 0.00738 0.07431 0.08168 -2.57416 D6 0.50424 0.00046 0.00378 0.06869 0.07254 0.57678 D7 1.05760 -0.00119 -0.00203 -0.01233 -0.01420 1.04340 D8 3.07878 0.00017 0.01225 -0.01350 -0.00110 3.07768 D9 -1.08593 0.00005 0.00755 0.00427 0.01185 -1.07408 D10 -0.99600 -0.00016 -0.00998 0.00479 -0.00516 -1.00116 D11 1.02518 0.00120 0.00429 0.00361 0.00793 1.03311 D12 -3.13953 0.00108 -0.00040 0.02139 0.02089 -3.11865 D13 -3.08027 -0.00124 -0.01195 -0.00783 -0.01985 -3.10012 D14 -1.05909 0.00012 0.00232 -0.00901 -0.00675 -1.06585 D15 1.05938 0.00000 -0.00237 0.00876 0.00620 1.06558 D16 -3.12385 0.00049 -0.00346 0.00883 0.00531 -3.11854 D17 0.02047 0.00052 -0.00399 0.00954 0.00549 0.02595 D18 -0.00116 0.00042 0.00023 0.01424 0.01453 0.01337 D19 -3.14003 0.00045 -0.00030 0.01495 0.01471 -3.12533 D20 0.57722 -0.00213 -0.01045 -0.17041 -0.18057 0.39665 D21 -2.60206 -0.00169 -0.00311 -0.13504 -0.13832 -2.74038 D22 -1.57825 0.00032 0.00145 -0.15066 -0.14909 -1.72734 D23 1.52565 0.00077 0.00880 -0.11529 -0.10684 1.41882 D24 2.69222 -0.00125 -0.01447 -0.14652 -0.16071 2.53151 D25 -0.48706 -0.00081 -0.00712 -0.11115 -0.11846 -0.60552 D26 3.11538 -0.00016 0.00511 0.01007 0.01551 3.13089 D27 -0.02605 -0.00093 0.00508 -0.01011 -0.00469 -0.03074 D28 0.01199 -0.00043 -0.00234 -0.02476 -0.02743 -0.01544 D29 -3.12944 -0.00120 -0.00237 -0.04493 -0.04763 3.10611 Item Value Threshold Converged? Maximum Force 0.017331 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.544904 0.001800 NO RMS Displacement 0.136276 0.001200 NO Predicted change in Energy=-2.333006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109384 1.617677 0.598847 2 1 0 -1.693437 0.625869 0.727667 3 1 0 -3.177577 1.557075 0.794656 4 6 0 -1.473127 2.561796 1.600267 5 6 0 -0.935484 2.188175 2.736883 6 1 0 -1.486922 3.604026 1.334993 7 1 0 -0.515833 2.900041 3.421584 8 1 0 -0.891296 1.154266 3.026819 9 6 0 -1.935336 2.088454 -0.863939 10 1 0 -2.451192 1.387125 -1.516319 11 1 0 -2.417978 3.055238 -0.978475 12 6 0 -0.501155 2.209461 -1.352351 13 6 0 0.552421 1.598721 -0.866871 14 1 0 -0.372128 2.879580 -2.184714 15 1 0 1.523421 1.751352 -1.298513 16 1 0 0.504362 0.943254 -0.020518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083186 0.000000 3 H 1.087680 1.753370 0.000000 4 C 1.516254 2.134896 2.136264 0.000000 5 C 2.504938 2.655607 3.032741 1.311698 0.000000 6 H 2.207929 3.046459 2.709296 1.075548 2.067369 7 H 3.485930 3.716961 3.973561 2.085190 1.073161 8 H 2.755638 2.491733 3.220542 2.086796 1.074702 9 C 1.546501 2.175059 2.139267 2.551470 3.738391 10 H 2.154974 2.487805 2.428399 3.471249 4.585715 11 H 2.156329 3.055767 2.442432 2.790365 4.093101 12 C 2.596879 2.873286 3.492632 3.128389 4.112290 13 C 3.038733 2.921108 4.083539 3.334236 3.943142 14 H 3.515490 3.912420 4.300722 3.954651 5.001753 15 H 4.100624 3.964882 5.149609 4.247239 4.745677 16 H 2.769500 2.343252 3.820727 3.026067 3.350559 6 7 8 9 10 6 H 0.000000 7 H 2.406755 0.000000 8 H 3.036177 1.828809 0.000000 9 C 2.708012 4.586869 4.135302 0.000000 10 H 3.738241 5.515198 4.809116 1.087920 0.000000 11 H 2.553461 4.796119 4.689011 1.086615 1.752992 12 C 3.184080 4.823647 4.521368 1.519889 2.122679 13 C 3.609484 4.607108 4.176444 2.535505 3.080300 14 H 3.762436 5.608177 5.514192 2.194071 2.645124 15 H 4.407938 5.268525 4.989575 3.502213 3.997205 16 H 3.589196 4.088750 3.358370 2.823998 3.342116 11 12 13 14 15 11 H 0.000000 12 C 2.128222 0.000000 13 C 3.310161 1.310998 0.000000 14 H 2.381464 1.076353 2.057206 0.000000 15 H 4.163792 2.076457 1.073523 2.377258 0.000000 16 H 3.730714 2.094785 1.071570 3.033370 1.823397 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 0.487836 -0.915672 -0.498702 2 1 0 0.450948 -0.427000 -1.464688 3 1 0 0.919860 -1.903354 -0.643224 4 6 0 1.376533 -0.115875 0.433804 5 6 0 2.331276 0.692622 0.039660 6 1 0 1.191708 -0.248911 1.484968 7 1 0 2.946872 1.220876 0.742271 8 1 0 2.533600 0.860471 -1.002394 9 6 0 -0.940960 -1.115054 0.058484 10 1 0 -1.502322 -1.729709 -0.641974 11 1 0 -0.876517 -1.663738 0.994179 12 6 0 -1.737299 0.156068 0.303752 13 6 0 -1.549328 1.326080 -0.257013 14 1 0 -2.530390 0.049507 1.023604 15 1 0 -2.181787 2.159149 -0.015263 16 1 0 -0.760322 1.513697 -0.957391 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7311313 2.3394066 1.8695337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6011252869 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) = -231.687711020 A.U. after 13 cycles Convg = 0.1902D-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 0.002346434 0.002049409 -0.001211351 2 1 -0.001710448 -0.001260287 -0.000425434 3 1 0.000792631 -0.000631246 0.000659504 4 6 -0.002801441 0.000811824 -0.006202339 5 6 0.002210696 -0.001107828 0.003909034 6 1 -0.001223686 0.000643687 0.000061681 7 1 0.000222939 -0.000649619 0.000559948 8 1 0.000415254 0.000034453 0.001010183 9 6 0.004000231 -0.001551940 0.000844989 10 1 -0.001789774 0.002110415 -0.000181221 11 1 -0.000756055 -0.001172586 -0.000287574 12 6 -0.006324009 0.005564140 -0.000193530 13 6 0.004270663 -0.002205958 0.002311772 14 1 -0.000362941 -0.001421814 -0.001693980 15 1 0.000423586 -0.000845916 0.000508478 16 1 0.000285919 -0.000366735 0.000329839 ------------------------------------------------------------------- Cartesian Forces: Max 0.006324009 RMS 0.002162080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006761390 RMS 0.001419043 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-2.33D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2559D+00 Trust test= 1.23D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00239 0.01257 0.01305 Eigenvalues --- 0.02679 0.02681 0.02683 0.02728 0.03643 Eigenvalues --- 0.03976 0.05306 0.05446 0.09284 0.09709 Eigenvalues --- 0.12782 0.13129 0.15551 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16320 0.21748 0.21991 Eigenvalues --- 0.22330 0.25373 0.28268 0.28546 0.30925 Eigenvalues --- 0.37066 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37333 0.37690 Eigenvalues --- 0.53961 0.60866 RFO step: Lambda=-1.37885050D-03 EMin= 1.91472793D-03 Quartic linear search produced a step of 0.20441. Iteration 1 RMS(Cart)= 0.09991761 RMS(Int)= 0.00645715 Iteration 2 RMS(Cart)= 0.00808930 RMS(Int)= 0.00013950 Iteration 3 RMS(Cart)= 0.00006024 RMS(Int)= 0.00012858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04692 0.00045 0.00265 0.00193 0.00457 2.05150 R2 2.05542 -0.00062 0.00163 -0.00018 0.00145 2.05687 R3 2.86530 -0.00110 -0.00350 -0.00585 -0.00935 2.85595 R4 2.92246 -0.00155 -0.00428 -0.00316 -0.00744 2.91503 R5 2.47875 0.00641 -0.00259 0.00828 0.00570 2.48444 R6 2.03249 0.00062 0.00110 0.00211 0.00321 2.03570 R7 2.02798 0.00001 0.00029 0.00034 0.00063 2.02861 R8 2.03089 0.00026 0.00075 0.00106 0.00181 2.03270 R9 2.05587 -0.00040 0.00169 0.00049 0.00217 2.05805 R10 2.05340 -0.00068 0.00170 -0.00051 0.00119 2.05459 R11 2.87217 -0.00196 -0.00951 -0.00597 -0.01549 2.85669 R12 2.47743 0.00676 -0.00347 0.00931 0.00584 2.48327 R13 2.03401 0.00038 0.00129 0.00141 0.00271 2.03672 R14 2.02866 0.00006 0.00052 0.00042 0.00094 2.02960 R15 2.02497 0.00047 0.00236 0.00055 0.00291 2.02788 A1 1.88042 -0.00090 0.00015 -0.01672 -0.01656 1.86386 A2 1.90758 0.00154 0.00028 0.01721 0.01745 1.92503 A3 1.92624 -0.00053 -0.00160 0.00009 -0.00162 1.92462 A4 1.90488 -0.00068 0.00368 -0.01090 -0.00719 1.89768 A5 1.87315 0.00118 -0.00194 0.00465 0.00271 1.87586 A6 1.96918 -0.00066 -0.00046 0.00404 0.00353 1.97272 A7 2.17358 0.00071 0.00455 0.00699 0.01145 2.18503 A8 2.02094 -0.00074 -0.00488 -0.00735 -0.01232 2.00862 A9 2.08862 0.00003 0.00034 0.00014 0.00039 2.08901 A10 2.12257 0.00048 0.00190 0.00436 0.00626 2.12883 A11 2.12310 0.00083 0.00298 0.00632 0.00930 2.13240 A12 2.03751 -0.00132 -0.00488 -0.01067 -0.01555 2.02196 A13 1.89398 0.00033 -0.00072 -0.00092 -0.00172 1.89227 A14 1.89711 0.00086 0.00612 0.00106 0.00723 1.90434 A15 2.02015 -0.00220 -0.00973 0.00453 -0.00522 2.01494 A16 1.87522 -0.00138 -0.00018 -0.02201 -0.02222 1.85300 A17 1.88184 0.00138 0.00169 0.00902 0.01059 1.89243 A18 1.89064 0.00100 0.00341 0.00602 0.00949 1.90013 A19 2.21710 -0.00229 -0.00230 -0.00173 -0.00460 2.21249 A20 1.99455 0.00107 -0.00387 0.00014 -0.00431 1.99024 A21 2.07153 0.00122 0.00628 0.00186 0.00756 2.07909 A22 2.10804 0.00119 0.00294 0.00782 0.01074 2.11877 A23 2.14290 -0.00027 0.00045 0.00129 0.00172 2.14462 A24 2.03209 -0.00092 -0.00343 -0.00891 -0.01236 2.01973 D1 -0.42410 0.00043 0.01452 0.08363 0.09823 -0.32586 D2 2.72684 0.00076 0.01265 0.11121 0.12389 2.85073 D3 1.62836 -0.00016 0.01693 0.06708 0.08403 1.71239 D4 -1.50388 0.00017 0.01507 0.09466 0.10969 -1.39419 D5 -2.57416 0.00044 0.01670 0.06811 0.08479 -2.48937 D6 0.57678 0.00077 0.01483 0.09569 0.11045 0.68723 D7 1.04340 0.00003 -0.00290 0.03447 0.03161 1.07501 D8 3.07768 -0.00096 -0.00023 0.00841 0.00822 3.08590 D9 -1.07408 -0.00052 0.00242 0.02032 0.02270 -1.05138 D10 -1.00116 0.00071 -0.00105 0.05173 0.05070 -0.95046 D11 1.03311 -0.00028 0.00162 0.02567 0.02731 1.06042 D12 -3.11865 0.00016 0.00427 0.03758 0.04179 -3.07685 D13 -3.10012 0.00116 -0.00406 0.05972 0.05568 -3.04444 D14 -1.06585 0.00017 -0.00138 0.03365 0.03229 -1.03355 D15 1.06558 0.00061 0.00127 0.04556 0.04678 1.11236 D16 -3.11854 0.00017 0.00109 0.01379 0.01491 -3.10363 D17 0.02595 0.00010 0.00112 0.01094 0.01210 0.03806 D18 0.01337 -0.00018 0.00297 -0.01483 -0.01190 0.00147 D19 -3.12533 -0.00025 0.00301 -0.01767 -0.01471 -3.14003 D20 0.39665 -0.00044 -0.03691 -0.12042 -0.15737 0.23928 D21 -2.74038 -0.00126 -0.02827 -0.19068 -0.21891 -2.95929 D22 -1.72734 -0.00044 -0.03047 -0.12918 -0.15969 -1.88703 D23 1.41882 -0.00126 -0.02184 -0.19943 -0.22122 1.19759 D24 2.53151 -0.00006 -0.03285 -0.11119 -0.14409 2.38742 D25 -0.60552 -0.00088 -0.02421 -0.18145 -0.20563 -0.81115 D26 3.13089 -0.00066 0.00317 -0.04567 -0.04255 3.08834 D27 -0.03074 -0.00039 -0.00096 -0.03340 -0.03441 -0.06515 D28 -0.01544 0.00019 -0.00561 0.02733 0.02176 0.00632 D29 3.10611 0.00046 -0.00974 0.03960 0.02991 3.13601 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.348253 0.001800 NO RMS Displacement 0.101982 0.001200 NO Predicted change in Energy=-1.106910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118797 1.626162 0.577740 2 1 0 -1.724919 0.620261 0.685276 3 1 0 -3.188615 1.567093 0.769375 4 6 0 -1.492737 2.546376 1.600139 5 6 0 -0.881155 2.156422 2.696665 6 1 0 -1.603310 3.598337 1.396150 7 1 0 -0.483954 2.857484 3.405982 8 1 0 -0.747355 1.117045 2.939227 9 6 0 -1.934366 2.120235 -0.871875 10 1 0 -2.494311 1.461241 -1.533890 11 1 0 -2.384984 3.104572 -0.972497 12 6 0 -0.504827 2.184833 -1.359177 13 6 0 0.546339 1.641594 -0.787539 14 1 0 -0.384709 2.695292 -2.300785 15 1 0 1.520445 1.701131 -1.235970 16 1 0 0.496612 1.124033 0.151194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085606 0.000000 3 H 1.088450 1.745271 0.000000 4 C 1.511305 2.144947 2.127243 0.000000 5 C 2.510533 2.667848 3.063678 1.314711 0.000000 6 H 2.196587 3.064158 2.651790 1.077246 2.071706 7 H 3.491107 3.734623 3.991491 2.091771 1.073494 8 H 2.777890 2.506536 3.297052 2.095648 1.075660 9 C 1.542565 2.172213 2.138413 2.547054 3.720892 10 H 2.151090 2.494776 2.407964 3.464506 4.580736 11 H 2.158654 3.058709 2.458411 2.779594 4.077161 12 C 2.582375 2.848912 3.480669 3.140737 4.073363 13 C 2.994524 2.893254 4.047149 3.267640 3.800324 14 H 3.526472 3.875368 4.308202 4.057968 5.050875 15 H 4.066847 3.923245 5.120021 4.223413 4.630398 16 H 2.697117 2.339707 3.762891 2.842536 3.073026 6 7 8 9 10 6 H 0.000000 7 H 2.416867 0.000000 8 H 3.044758 1.821090 0.000000 9 C 2.727328 4.576822 4.115809 0.000000 10 H 3.734460 5.513018 4.814468 1.089071 0.000000 11 H 2.542697 4.779755 4.683341 1.087245 1.740015 12 C 3.285801 4.812447 4.435682 1.511694 2.124184 13 C 3.635702 4.486147 3.979646 2.527866 3.136100 14 H 3.995974 5.709934 5.484533 2.184928 2.561529 15 H 4.503919 5.186761 4.787102 3.499133 4.032935 16 H 3.475884 3.815758 3.052971 2.819352 3.449469 11 12 13 14 15 11 H 0.000000 12 C 2.128482 0.000000 13 C 3.281337 1.314089 0.000000 14 H 2.435766 1.077785 2.065682 0.000000 15 H 4.158297 2.085874 1.074019 2.398291 0.000000 16 H 3.672712 2.099857 1.073109 3.042660 1.818103 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 0.451560 -0.936871 -0.499125 2 1 0 0.415630 -0.461206 -1.474314 3 1 0 0.857771 -1.935194 -0.651003 4 6 0 1.373497 -0.172958 0.423107 5 6 0 2.294001 0.682275 0.036179 6 1 0 1.259014 -0.396016 1.470770 7 1 0 2.945021 1.171759 0.735441 8 1 0 2.442051 0.935288 -0.998765 9 6 0 -0.973187 -1.098002 0.069767 10 1 0 -1.541698 -1.739005 -0.602533 11 1 0 -0.919968 -1.626042 1.018684 12 6 0 -1.742590 0.187999 0.268362 13 6 0 -1.435006 1.371085 -0.213848 14 1 0 -2.656998 0.070665 0.826674 15 1 0 -2.072002 2.221665 -0.058073 16 1 0 -0.538465 1.556920 -0.773528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6713000 2.4215924 1.8964620 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 221.3678871318 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) = -231.688690070 A.U. after 13 cycles Convg = 0.2571D-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 -0.000687190 -0.002126678 -0.000062966 2 1 -0.000244367 0.000940007 -0.000126531 3 1 0.000593158 0.000478142 0.000298125 4 6 -0.002342878 0.001757233 -0.000925914 5 6 0.001420996 -0.001130528 0.002195958 6 1 0.000160442 -0.000237439 0.000520611 7 1 -0.000077563 0.000400611 -0.000549739 8 1 -0.000450994 0.000144166 -0.000663006 9 6 -0.000423646 -0.000026231 0.001781551 10 1 0.000865732 0.000947172 -0.000184604 11 1 0.000203594 0.000065338 0.000816366 12 6 -0.001985096 -0.001515431 -0.004747160 13 6 0.003087349 -0.001499158 0.002415509 14 1 0.000787323 -0.000079810 0.000679067 15 1 -0.000422068 0.000921863 -0.000217189 16 1 -0.000484791 0.000960743 -0.001230077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004747160 RMS 0.001312077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003790820 RMS 0.000866637 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.79D-04 DEPred=-1.11D-03 R= 8.84D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4270D+00 1.6285D+00 Trust test= 8.84D-01 RLast= 5.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00236 0.00263 0.01264 0.01624 Eigenvalues --- 0.02679 0.02681 0.02723 0.02764 0.03604 Eigenvalues --- 0.03838 0.05243 0.05412 0.09337 0.09738 Eigenvalues --- 0.12699 0.13218 0.15953 0.15995 0.16000 Eigenvalues --- 0.16016 0.16103 0.16390 0.21781 0.21999 Eigenvalues --- 0.22305 0.26298 0.28373 0.28535 0.33461 Eigenvalues --- 0.37129 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.39506 Eigenvalues --- 0.53970 0.56264 RFO step: Lambda=-7.11088164D-04 EMin= 1.64185781D-03 Quartic linear search produced a step of 0.11113. Iteration 1 RMS(Cart)= 0.07088602 RMS(Int)= 0.00281950 Iteration 2 RMS(Cart)= 0.00575167 RMS(Int)= 0.00008979 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00008934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05150 -0.00097 0.00051 -0.00050 0.00001 2.05151 R2 2.05687 -0.00056 0.00016 0.00001 0.00017 2.05705 R3 2.85595 0.00043 -0.00104 -0.00196 -0.00300 2.85296 R4 2.91503 0.00077 -0.00083 0.00026 -0.00057 2.91446 R5 2.48444 0.00141 0.00063 0.00060 0.00123 2.48568 R6 2.03570 -0.00035 0.00036 0.00009 0.00045 2.03615 R7 2.02861 -0.00013 0.00007 -0.00004 0.00003 2.02864 R8 2.03270 -0.00034 0.00020 -0.00024 -0.00004 2.03266 R9 2.05805 -0.00091 0.00024 -0.00084 -0.00060 2.05745 R10 2.05459 -0.00010 0.00013 0.00123 0.00136 2.05595 R11 2.85669 0.00188 -0.00172 -0.00001 -0.00173 2.85496 R12 2.48327 0.00201 0.00065 0.00131 0.00196 2.48523 R13 2.03672 -0.00054 0.00030 -0.00038 -0.00008 2.03664 R14 2.02960 -0.00024 0.00010 -0.00020 -0.00009 2.02951 R15 2.02788 -0.00152 0.00032 -0.00272 -0.00240 2.02548 A1 1.86386 0.00024 -0.00184 -0.00130 -0.00311 1.86074 A2 1.92503 0.00011 0.00194 0.00692 0.00882 1.93385 A3 1.92462 -0.00040 -0.00018 0.00111 0.00085 1.92547 A4 1.89768 -0.00100 -0.00080 -0.01068 -0.01146 1.88622 A5 1.87586 0.00012 0.00030 -0.00251 -0.00220 1.87366 A6 1.97272 0.00088 0.00039 0.00556 0.00591 1.97862 A7 2.18503 -0.00071 0.00127 0.00171 0.00297 2.18800 A8 2.00862 0.00083 -0.00137 -0.00035 -0.00173 2.00689 A9 2.08901 -0.00012 0.00004 -0.00113 -0.00110 2.08791 A10 2.12883 -0.00037 0.00070 -0.00020 0.00049 2.12932 A11 2.13240 -0.00056 0.00103 -0.00061 0.00042 2.13282 A12 2.02196 0.00093 -0.00173 0.00082 -0.00091 2.02105 A13 1.89227 -0.00032 -0.00019 -0.00011 -0.00026 1.89200 A14 1.90434 -0.00160 0.00080 -0.00368 -0.00296 1.90138 A15 2.01494 0.00379 -0.00058 0.01636 0.01574 2.03068 A16 1.85300 0.00058 -0.00247 -0.00547 -0.00795 1.84505 A17 1.89243 -0.00200 0.00118 -0.01149 -0.01031 1.88212 A18 1.90013 -0.00066 0.00106 0.00259 0.00359 1.90372 A19 2.21249 0.00095 -0.00051 0.00609 0.00518 2.21767 A20 1.99024 0.00036 -0.00048 -0.00046 -0.00134 1.98890 A21 2.07909 -0.00127 0.00084 -0.00294 -0.00250 2.07659 A22 2.11877 -0.00069 0.00119 -0.00174 -0.00063 2.11815 A23 2.14462 -0.00026 0.00019 -0.00018 -0.00008 2.14454 A24 2.01973 0.00094 -0.00137 0.00167 0.00021 2.01995 D1 -0.32586 0.00033 0.01092 0.06251 0.07347 -0.25240 D2 2.85073 0.00020 0.01377 0.05456 0.06836 2.91910 D3 1.71239 0.00010 0.00934 0.05860 0.06794 1.78033 D4 -1.39419 -0.00003 0.01219 0.05066 0.06283 -1.33136 D5 -2.48937 0.00013 0.00942 0.05171 0.06110 -2.42827 D6 0.68723 -0.00001 0.01227 0.04376 0.05600 0.74322 D7 1.07501 0.00016 0.00351 0.07691 0.08043 1.15544 D8 3.08590 -0.00018 0.00091 0.06842 0.06933 -3.12796 D9 -1.05138 0.00041 0.00252 0.08072 0.08324 -0.96814 D10 -0.95046 0.00002 0.00563 0.07929 0.08492 -0.86554 D11 1.06042 -0.00033 0.00303 0.07079 0.07382 1.13424 D12 -3.07685 0.00027 0.00464 0.08310 0.08773 -2.98912 D13 -3.04444 0.00064 0.00619 0.09089 0.09709 -2.94735 D14 -1.03355 0.00030 0.00359 0.08240 0.08599 -0.94756 D15 1.11236 0.00090 0.00520 0.09471 0.09990 1.21226 D16 -3.10363 -0.00025 0.00166 -0.00867 -0.00701 -3.11063 D17 0.03806 -0.00014 0.00134 -0.00461 -0.00326 0.03480 D18 0.00147 -0.00009 -0.00132 -0.00037 -0.00169 -0.00022 D19 -3.14003 0.00002 -0.00163 0.00370 0.00206 -3.13798 D20 0.23928 -0.00049 -0.01749 -0.14795 -0.16550 0.07378 D21 -2.95929 0.00028 -0.02433 -0.09188 -0.11624 -3.07553 D22 -1.88703 -0.00114 -0.01775 -0.15025 -0.16799 -2.05502 D23 1.19759 -0.00037 -0.02458 -0.09418 -0.11872 1.07887 D24 2.38742 -0.00040 -0.01601 -0.13902 -0.15503 2.23239 D25 -0.81115 0.00036 -0.02285 -0.08295 -0.10576 -0.91691 D26 3.08834 0.00095 -0.00473 0.04694 0.04219 3.13053 D27 -0.06515 0.00030 -0.00382 0.02078 0.01693 -0.04821 D28 0.00632 0.00011 0.00242 -0.01177 -0.00933 -0.00301 D29 3.13601 -0.00055 0.00332 -0.03793 -0.03458 3.10143 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.268864 0.001800 NO RMS Displacement 0.070712 0.001200 NO Predicted change in Energy=-4.491198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119151 1.628127 0.574998 2 1 0 -1.722552 0.622358 0.673438 3 1 0 -3.191474 1.558203 0.748657 4 6 0 -1.533142 2.540716 1.625249 5 6 0 -0.878955 2.147271 2.696426 6 1 0 -1.707987 3.591605 1.463910 7 1 0 -0.508289 2.843717 3.424428 8 1 0 -0.678578 1.109632 2.896797 9 6 0 -1.918986 2.144286 -0.864480 10 1 0 -2.532950 1.543603 -1.533521 11 1 0 -2.310976 3.156776 -0.934303 12 6 0 -0.503785 2.125210 -1.392961 13 6 0 0.561568 1.646228 -0.788675 14 1 0 -0.398155 2.553015 -2.376501 15 1 0 1.528059 1.671333 -1.256299 16 1 0 0.534710 1.240032 0.202851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085612 0.000000 3 H 1.088542 1.743328 0.000000 4 C 1.509719 2.149864 2.117501 0.000000 5 C 2.511584 2.670111 3.080349 1.315363 0.000000 6 H 2.194189 3.072700 2.616686 1.077483 2.071832 7 H 3.491674 3.738558 4.001472 2.092649 1.073508 8 H 2.781158 2.504125 3.336220 2.096453 1.075636 9 C 1.542266 2.172567 2.136570 2.550448 3.709680 10 H 2.150401 2.525095 2.375332 3.460011 4.581764 11 H 2.156746 3.058488 2.482553 2.745153 4.031374 12 C 2.594101 2.830894 3.483058 3.215869 4.106619 13 C 3.007688 2.898843 4.056656 3.318878 3.804219 14 H 3.539575 3.844945 4.308004 4.159610 5.111789 15 H 4.081380 3.923100 5.129000 4.293030 4.652341 16 H 2.707783 2.387091 3.779362 2.826837 3.006567 6 7 8 9 10 6 H 0.000000 7 H 2.417073 0.000000 8 H 3.045166 1.820562 0.000000 9 C 2.749665 4.568808 4.093450 0.000000 10 H 3.722831 5.510972 4.822317 1.088755 0.000000 11 H 2.510797 4.727179 4.640350 1.087964 1.735126 12 C 3.429596 4.870679 4.411799 1.510777 2.115546 13 C 3.742928 4.508749 3.925379 2.531196 3.184551 14 H 4.188447 5.809253 5.474456 2.183161 2.507365 15 H 4.643165 5.237405 4.736345 3.501332 4.072464 16 H 3.485664 3.746760 2.957434 2.824446 3.538033 11 12 13 14 15 11 H 0.000000 12 C 2.130829 0.000000 13 C 3.248764 1.315128 0.000000 14 H 2.470495 1.077742 2.065072 0.000000 15 H 4.128972 2.086402 1.073969 2.396355 0.000000 16 H 3.614548 2.099673 1.071840 3.040925 1.817109 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 0.456234 -0.925082 -0.509361 2 1 0 0.401040 -0.433896 -1.475924 3 1 0 0.853657 -1.922376 -0.689312 4 6 0 1.410930 -0.198849 0.407370 5 6 0 2.286829 0.707407 0.030968 6 1 0 1.359634 -0.492351 1.442838 7 1 0 2.960436 1.170950 0.726525 8 1 0 2.371456 1.033273 -0.990621 9 6 0 -0.955941 -1.093425 0.087301 10 1 0 -1.513113 -1.788227 -0.538955 11 1 0 -0.873439 -1.574340 1.059711 12 6 0 -1.779149 0.165601 0.227408 13 6 0 -1.452794 1.374751 -0.173853 14 1 0 -2.732421 0.014054 0.706817 15 1 0 -2.116462 2.207703 -0.035489 16 1 0 -0.507448 1.602788 -0.624588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6970459 2.3965029 1.8717030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9612913092 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) = -231.689068245 A.U. after 11 cycles Convg = 0.4075D-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 -0.001590611 -0.002497562 0.000164133 2 1 0.000545444 0.001314957 0.000093060 3 1 0.000243757 0.000416919 -0.000272252 4 6 0.000120199 0.001464479 -0.000709660 5 6 0.001436082 -0.001013276 0.001616906 6 1 0.000099350 -0.000311463 0.000492480 7 1 -0.000385236 0.000487870 -0.000458393 8 1 -0.000647060 0.000108175 -0.000694814 9 6 -0.002253034 -0.001135499 -0.000595659 10 1 0.000378465 0.000124457 0.000312627 11 1 0.000991466 0.000277747 0.000367419 12 6 0.000403711 0.001736884 -0.000670740 13 6 0.002035443 0.000371336 0.001923753 14 1 0.000154370 -0.001045612 0.000050949 15 1 -0.000593766 0.000027011 -0.000813518 16 1 -0.000938581 -0.000326422 -0.000806291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002497562 RMS 0.000967369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001173191 RMS 0.000458114 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.78D-04 DEPred=-4.49D-04 R= 8.42D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4000D+00 1.3862D+00 Trust test= 8.42D-01 RLast= 4.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00172 0.00239 0.00263 0.01264 0.01705 Eigenvalues --- 0.02681 0.02681 0.02707 0.03017 0.03668 Eigenvalues --- 0.04070 0.05251 0.05468 0.09400 0.09861 Eigenvalues --- 0.12873 0.13483 0.15655 0.15992 0.15998 Eigenvalues --- 0.16001 0.16043 0.16260 0.21790 0.21949 Eigenvalues --- 0.22156 0.26584 0.28316 0.28533 0.32766 Eigenvalues --- 0.36979 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37339 0.37913 Eigenvalues --- 0.53990 0.55359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.07067548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01382 -0.01382 Iteration 1 RMS(Cart)= 0.02874452 RMS(Int)= 0.00059317 Iteration 2 RMS(Cart)= 0.00075095 RMS(Int)= 0.00002319 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05151 -0.00101 0.00000 -0.00247 -0.00247 2.04904 R2 2.05705 -0.00031 0.00000 -0.00030 -0.00030 2.05675 R3 2.85296 0.00086 -0.00004 0.00219 0.00215 2.85511 R4 2.91446 0.00025 -0.00001 0.00083 0.00082 2.91528 R5 2.48568 0.00070 0.00002 -0.00029 -0.00028 2.48540 R6 2.03615 -0.00039 0.00001 -0.00100 -0.00099 2.03515 R7 2.02864 -0.00013 0.00000 -0.00029 -0.00029 2.02834 R8 2.03266 -0.00035 0.00000 -0.00094 -0.00094 2.03172 R9 2.05745 -0.00047 -0.00001 -0.00100 -0.00101 2.05644 R10 2.05595 -0.00012 0.00002 0.00053 0.00055 2.05650 R11 2.85496 0.00109 -0.00002 0.00284 0.00281 2.85777 R12 2.48523 0.00052 0.00003 -0.00069 -0.00066 2.48457 R13 2.03664 -0.00045 0.00000 -0.00116 -0.00116 2.03548 R14 2.02951 -0.00018 0.00000 -0.00045 -0.00045 2.02906 R15 2.02548 -0.00060 -0.00003 -0.00201 -0.00204 2.02345 A1 1.86074 0.00039 -0.00004 0.00759 0.00756 1.86830 A2 1.93385 -0.00044 0.00012 -0.00657 -0.00646 1.92740 A3 1.92547 0.00008 0.00001 -0.00123 -0.00124 1.92423 A4 1.88622 0.00023 -0.00016 0.00205 0.00190 1.88812 A5 1.87366 -0.00011 -0.00003 -0.00071 -0.00074 1.87292 A6 1.97862 -0.00010 0.00008 -0.00029 -0.00021 1.97841 A7 2.18800 -0.00079 0.00004 -0.00237 -0.00233 2.18567 A8 2.00689 0.00080 -0.00002 0.00340 0.00338 2.01027 A9 2.08791 -0.00001 -0.00002 -0.00107 -0.00109 2.08682 A10 2.12932 -0.00044 0.00001 -0.00261 -0.00261 2.12671 A11 2.13282 -0.00066 0.00001 -0.00414 -0.00415 2.12867 A12 2.02105 0.00110 -0.00001 0.00678 0.00676 2.02780 A13 1.89200 -0.00007 0.00000 0.00275 0.00274 1.89475 A14 1.90138 0.00010 -0.00004 -0.00241 -0.00245 1.89893 A15 2.03068 0.00010 0.00022 0.00325 0.00346 2.03414 A16 1.84505 0.00035 -0.00011 0.00520 0.00510 1.85015 A17 1.88212 0.00011 -0.00014 -0.00017 -0.00032 1.88179 A18 1.90372 -0.00057 0.00005 -0.00818 -0.00814 1.89558 A19 2.21767 -0.00005 0.00007 0.00245 0.00251 2.22018 A20 1.98890 0.00038 -0.00002 0.00031 0.00027 1.98918 A21 2.07659 -0.00034 -0.00003 -0.00283 -0.00288 2.07371 A22 2.11815 -0.00066 -0.00001 -0.00456 -0.00467 2.11347 A23 2.14454 -0.00048 0.00000 -0.00221 -0.00232 2.14222 A24 2.01995 0.00117 0.00000 0.00762 0.00751 2.02746 D1 -0.25240 -0.00022 0.00102 0.01334 0.01437 -0.23803 D2 2.91910 -0.00016 0.00095 0.01500 0.01596 2.93506 D3 1.78033 0.00013 0.00094 0.02006 0.02099 1.80132 D4 -1.33136 0.00020 0.00087 0.02172 0.02258 -1.30878 D5 -2.42827 0.00009 0.00084 0.02038 0.02122 -2.40705 D6 0.74322 0.00015 0.00077 0.02204 0.02281 0.76603 D7 1.15544 0.00026 0.00111 0.02129 0.02240 1.17784 D8 -3.12796 0.00069 0.00096 0.02762 0.02858 -3.09938 D9 -0.96814 0.00009 0.00115 0.01708 0.01823 -0.94991 D10 -0.86554 -0.00018 0.00117 0.01330 0.01448 -0.85106 D11 1.13424 0.00025 0.00102 0.01964 0.02066 1.15491 D12 -2.98912 -0.00035 0.00121 0.00910 0.01031 -2.97881 D13 -2.94735 -0.00033 0.00134 0.01140 0.01274 -2.93460 D14 -0.94756 0.00009 0.00119 0.01773 0.01892 -0.92864 D15 1.21226 -0.00051 0.00138 0.00719 0.00857 1.22083 D16 -3.11063 0.00008 -0.00010 0.00290 0.00281 -3.10783 D17 0.03480 -0.00015 -0.00005 -0.00437 -0.00442 0.03038 D18 -0.00022 0.00003 -0.00002 0.00124 0.00122 0.00100 D19 -3.13798 -0.00020 0.00003 -0.00603 -0.00601 3.13920 D20 0.07378 0.00014 -0.00229 -0.05571 -0.05800 0.01578 D21 -3.07553 -0.00021 -0.00161 -0.06590 -0.06751 3.14015 D22 -2.05502 0.00007 -0.00232 -0.06143 -0.06375 -2.11876 D23 1.07887 -0.00028 -0.00164 -0.07161 -0.07325 1.00561 D24 2.23239 -0.00011 -0.00214 -0.06328 -0.06542 2.16697 D25 -0.91691 -0.00046 -0.00146 -0.07346 -0.07493 -0.99184 D26 3.13053 -0.00052 0.00058 -0.01355 -0.01296 3.11757 D27 -0.04821 0.00046 0.00023 0.01524 0.01548 -0.03273 D28 -0.00301 -0.00015 -0.00013 -0.00292 -0.00306 -0.00606 D29 3.10143 0.00083 -0.00048 0.02586 0.02538 3.12682 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.138691 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-9.014146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127787 1.629782 0.574417 2 1 0 -1.729772 0.626073 0.673767 3 1 0 -3.201170 1.565447 0.742608 4 6 0 -1.538934 2.537448 1.628970 5 6 0 -0.872224 2.135980 2.689212 6 1 0 -1.722962 3.588548 1.483502 7 1 0 -0.502797 2.828177 3.421654 8 1 0 -0.668681 1.096522 2.873658 9 6 0 -1.918715 2.147167 -0.863820 10 1 0 -2.542852 1.562235 -1.536525 11 1 0 -2.286783 3.169410 -0.925781 12 6 0 -0.503751 2.110634 -1.396258 13 6 0 0.568374 1.671025 -0.775022 14 1 0 -0.405506 2.479623 -2.403434 15 1 0 1.527734 1.670865 -1.257235 16 1 0 0.545183 1.303174 0.230303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084306 0.000000 3 H 1.088384 1.747048 0.000000 4 C 1.510857 2.145271 2.119777 0.000000 5 C 2.510982 2.660306 3.088489 1.315216 0.000000 6 H 2.197062 3.071153 2.612846 1.076957 2.070614 7 H 3.490487 3.729023 4.006619 2.090889 1.073352 8 H 2.774863 2.487319 3.342868 2.093527 1.075138 9 C 1.542701 2.171083 2.136282 2.551580 3.703959 10 H 2.152421 2.534342 2.372306 3.461105 4.580069 11 H 2.155534 3.055713 2.488438 2.735947 4.017105 12 C 2.598513 2.827022 3.485404 3.225799 4.102132 13 C 3.015289 2.910737 4.064949 3.312192 3.780533 14 H 3.543456 3.828642 4.306859 4.189068 5.125521 15 H 4.088945 3.928321 5.135467 4.299488 4.642260 16 H 2.714748 2.414653 3.790304 2.797007 2.957845 6 7 8 9 10 6 H 0.000000 7 H 2.413172 0.000000 8 H 3.042077 1.823855 0.000000 9 C 2.761489 4.564416 4.078625 0.000000 10 H 3.728099 5.508899 4.814469 1.088220 0.000000 11 H 2.509625 4.711607 4.620698 1.088253 1.738272 12 C 3.458862 4.871052 4.391789 1.512265 2.116211 13 C 3.745403 4.483135 3.895282 2.533813 3.204910 14 H 4.251315 5.836318 5.461678 2.184202 2.482213 15 H 4.664351 5.230146 4.713638 3.501378 4.081602 16 H 3.455130 3.688986 2.916076 2.824929 3.567177 11 12 13 14 15 11 H 0.000000 12 C 2.126395 0.000000 13 C 3.227973 1.314779 0.000000 14 H 2.489672 1.077130 2.062522 0.000000 15 H 4.111695 2.083184 1.073732 2.388572 0.000000 16 H 3.583211 2.097130 1.070761 3.037172 1.820267 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 0.457660 -0.936255 -0.503351 2 1 0 0.404968 -0.448131 -1.470139 3 1 0 0.850503 -1.937116 -0.672267 4 6 0 1.414099 -0.201814 0.406872 5 6 0 2.276931 0.712941 0.021468 6 1 0 1.378385 -0.495930 1.442275 7 1 0 2.953698 1.179719 0.711532 8 1 0 2.347109 1.033746 -1.002290 9 6 0 -0.956248 -1.092791 0.093546 10 1 0 -1.512783 -1.802351 -0.515565 11 1 0 -0.872471 -1.544984 1.079851 12 6 0 -1.784410 0.167261 0.209138 13 6 0 -1.439641 1.381722 -0.158099 14 1 0 -2.763672 0.010304 0.629399 15 1 0 -2.117676 2.207232 -0.049919 16 1 0 -0.478407 1.611126 -0.570327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6817275 2.4081709 1.8713312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9973558543 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) = -231.689144534 A.U. after 11 cycles Convg = 0.1797D-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 -0.000240115 -0.000985167 0.000023195 2 1 0.000125380 0.000153923 -0.000075448 3 1 0.000415499 0.000091034 0.000026787 4 6 -0.000628636 0.001162216 -0.000949437 5 6 0.000566421 -0.000723053 0.001462357 6 1 0.000020911 0.000007828 0.000042530 7 1 0.000028905 0.000078532 -0.000205207 8 1 -0.000064476 -0.000010398 -0.000129429 9 6 -0.000858479 0.000456608 -0.000599863 10 1 0.000211232 0.000158414 0.000391780 11 1 0.000025515 -0.000071706 -0.000009812 12 6 -0.000553589 0.000276732 -0.000580041 13 6 0.001248965 -0.001380283 0.000554762 14 1 -0.000089306 0.000109451 -0.000021744 15 1 -0.000028474 0.000408626 -0.000022936 16 1 -0.000179753 0.000267245 0.000092506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462357 RMS 0.000526094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001379187 RMS 0.000294077 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.63D-05 DEPred=-9.01D-05 R= 8.46D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5461D-01 Trust test= 8.46D-01 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00239 0.00295 0.01264 0.01690 Eigenvalues --- 0.02651 0.02681 0.02690 0.03189 0.03728 Eigenvalues --- 0.04590 0.05247 0.05263 0.09385 0.09901 Eigenvalues --- 0.12793 0.13488 0.14279 0.15985 0.15998 Eigenvalues --- 0.16002 0.16027 0.16314 0.21480 0.21959 Eigenvalues --- 0.22237 0.26343 0.28070 0.28545 0.32816 Eigenvalues --- 0.36464 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.37405 0.38007 Eigenvalues --- 0.53967 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.12875245D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86749 0.13235 0.00016 Iteration 1 RMS(Cart)= 0.01502969 RMS(Int)= 0.00006760 Iteration 2 RMS(Cart)= 0.00011424 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04904 -0.00010 0.00033 -0.00111 -0.00078 2.04826 R2 2.05675 -0.00041 0.00004 -0.00125 -0.00121 2.05553 R3 2.85511 0.00043 -0.00028 0.00234 0.00205 2.85716 R4 2.91528 0.00023 -0.00011 0.00076 0.00065 2.91594 R5 2.48540 0.00138 0.00004 0.00267 0.00271 2.48811 R6 2.03515 0.00000 0.00013 -0.00037 -0.00024 2.03491 R7 2.02834 -0.00008 0.00004 -0.00031 -0.00027 2.02807 R8 2.03172 -0.00002 0.00012 -0.00039 -0.00026 2.03146 R9 2.05644 -0.00045 0.00013 -0.00152 -0.00138 2.05506 R10 2.05650 -0.00008 -0.00007 -0.00026 -0.00034 2.05616 R11 2.85777 0.00037 -0.00037 0.00207 0.00170 2.85946 R12 2.48457 0.00138 0.00009 0.00250 0.00258 2.48715 R13 2.03548 0.00005 0.00015 -0.00028 -0.00013 2.03535 R14 2.02906 -0.00002 0.00006 -0.00020 -0.00014 2.02892 R15 2.02345 0.00000 0.00027 -0.00045 -0.00018 2.02327 A1 1.86830 0.00007 -0.00100 0.00312 0.00212 1.87042 A2 1.92740 0.00004 0.00085 -0.00150 -0.00064 1.92676 A3 1.92423 -0.00005 0.00016 -0.00011 0.00006 1.92429 A4 1.88812 -0.00013 -0.00025 -0.00036 -0.00061 1.88751 A5 1.87292 0.00003 0.00010 -0.00028 -0.00018 1.87274 A6 1.97841 0.00005 0.00003 -0.00060 -0.00057 1.97784 A7 2.18567 -0.00041 0.00031 -0.00282 -0.00252 2.18316 A8 2.01027 0.00025 -0.00045 0.00244 0.00199 2.01226 A9 2.08682 0.00015 0.00014 0.00028 0.00043 2.08725 A10 2.12671 -0.00011 0.00035 -0.00153 -0.00119 2.12552 A11 2.12867 -0.00009 0.00055 -0.00184 -0.00129 2.12738 A12 2.02780 0.00020 -0.00090 0.00337 0.00248 2.03028 A13 1.89475 0.00003 -0.00036 0.00034 -0.00002 1.89472 A14 1.89893 0.00015 0.00033 0.00061 0.00093 1.89986 A15 2.03414 -0.00051 -0.00046 -0.00270 -0.00316 2.03098 A16 1.85015 -0.00004 -0.00067 0.00201 0.00133 1.85148 A17 1.88179 0.00018 0.00004 0.00123 0.00128 1.88307 A18 1.89558 0.00021 0.00108 -0.00104 0.00004 1.89562 A19 2.22018 -0.00010 -0.00033 -0.00066 -0.00099 2.21919 A20 1.98918 -0.00006 -0.00004 0.00022 0.00019 1.98936 A21 2.07371 0.00016 0.00038 0.00036 0.00074 2.07445 A22 2.11347 -0.00010 0.00062 -0.00203 -0.00141 2.11206 A23 2.14222 -0.00018 0.00031 -0.00197 -0.00166 2.14056 A24 2.02746 0.00028 -0.00100 0.00396 0.00297 2.03042 D1 -0.23803 -0.00008 -0.00192 -0.01797 -0.01989 -0.25792 D2 2.93506 -0.00005 -0.00213 -0.01431 -0.01644 2.91862 D3 1.80132 -0.00005 -0.00279 -0.01526 -0.01805 1.78327 D4 -1.30878 -0.00002 -0.00300 -0.01160 -0.01460 -1.32338 D5 -2.40705 -0.00007 -0.00282 -0.01622 -0.01904 -2.42610 D6 0.76603 -0.00005 -0.00303 -0.01256 -0.01559 0.75044 D7 1.17784 0.00001 -0.00298 0.01825 0.01527 1.19311 D8 -3.09938 0.00007 -0.00380 0.02112 0.01733 -3.08205 D9 -0.94991 0.00010 -0.00243 0.01825 0.01583 -0.93409 D10 -0.85106 -0.00007 -0.00193 0.01475 0.01282 -0.83824 D11 1.15491 -0.00001 -0.00275 0.01763 0.01488 1.16978 D12 -2.97881 0.00002 -0.00138 0.01475 0.01337 -2.96544 D13 -2.93460 0.00005 -0.00170 0.01575 0.01405 -2.92056 D14 -0.92864 0.00011 -0.00252 0.01863 0.01610 -0.91253 D15 1.22083 0.00014 -0.00115 0.01575 0.01460 1.23543 D16 -3.10783 -0.00010 -0.00037 -0.00076 -0.00113 -3.10896 D17 0.03038 0.00002 0.00059 0.00077 0.00136 0.03174 D18 0.00100 -0.00013 -0.00016 -0.00454 -0.00470 -0.00370 D19 3.13920 0.00000 0.00080 -0.00301 -0.00221 3.13699 D20 0.01578 -0.00004 0.00771 0.00569 0.01340 0.02917 D21 3.14015 0.00001 0.00896 0.00060 0.00956 -3.13348 D22 -2.11876 0.00012 0.00847 0.00614 0.01461 -2.10415 D23 1.00561 0.00017 0.00973 0.00105 0.01077 1.01639 D24 2.16697 -0.00004 0.00869 0.00368 0.01237 2.17935 D25 -0.99184 0.00002 0.00995 -0.00141 0.00853 -0.98330 D26 3.11757 0.00034 0.00171 0.00374 0.00545 3.12302 D27 -0.03273 -0.00018 -0.00205 -0.00258 -0.00463 -0.03737 D28 -0.00606 0.00029 0.00041 0.00906 0.00946 0.00340 D29 3.12682 -0.00024 -0.00336 0.00273 -0.00062 3.12619 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.047898 0.001800 NO RMS Displacement 0.015041 0.001200 NO Predicted change in Energy=-1.897239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117981 1.626871 0.574930 2 1 0 -1.705336 0.629301 0.671887 3 1 0 -3.189594 1.548918 0.744490 4 6 0 -1.539444 2.541308 1.630901 5 6 0 -0.882840 2.142446 2.700174 6 1 0 -1.724057 3.591592 1.481288 7 1 0 -0.519544 2.837779 3.432500 8 1 0 -0.681773 1.103325 2.888392 9 6 0 -1.917774 2.150344 -0.862737 10 1 0 -2.545267 1.568238 -1.533583 11 1 0 -2.284445 3.173243 -0.918743 12 6 0 -0.503781 2.114097 -1.400296 13 6 0 0.567925 1.657409 -0.787825 14 1 0 -0.406725 2.495242 -2.402977 15 1 0 1.526498 1.664170 -1.271387 16 1 0 0.543493 1.277828 0.213001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083892 0.000000 3 H 1.087741 1.747566 0.000000 4 C 1.511944 2.145460 2.119801 0.000000 5 C 2.511584 2.660837 3.081897 1.316649 0.000000 6 H 2.199270 3.070936 2.619769 1.076830 2.072041 7 H 3.490989 3.728869 4.001966 2.091376 1.073207 8 H 2.772887 2.487021 3.329269 2.093962 1.075000 9 C 1.543047 2.171122 2.135981 2.552296 3.710186 10 H 2.152171 2.539918 2.367519 3.460131 4.584548 11 H 2.156395 3.055669 2.494809 2.730395 4.015421 12 C 2.597028 2.818208 3.483264 3.231604 4.118051 13 C 3.011997 2.890585 4.059397 3.327539 3.808689 14 H 3.542655 3.823993 4.306558 4.190149 5.137441 15 H 4.085647 3.910502 5.130162 4.311920 4.669792 16 H 2.708555 2.385036 3.780464 2.818768 2.994665 6 7 8 9 10 6 H 0.000000 7 H 2.413776 0.000000 8 H 3.042658 1.825021 0.000000 9 C 2.758473 4.569100 4.085941 0.000000 10 H 3.722606 5.511558 4.821060 1.087489 0.000000 11 H 2.499840 4.707519 4.620325 1.088075 1.738419 12 C 3.460576 4.886705 4.409783 1.513162 2.117403 13 C 3.760734 4.515197 3.922158 2.535211 3.202511 14 H 4.245569 5.846611 5.478291 2.185078 2.487679 15 H 4.675284 5.262149 4.742866 3.502338 4.081326 16 H 3.479057 3.732114 2.947787 2.824240 3.560244 11 12 13 14 15 11 H 0.000000 12 C 2.127076 0.000000 13 C 3.232787 1.316145 0.000000 14 H 2.487664 1.077061 2.064128 0.000000 15 H 4.113994 2.083527 1.073658 2.389253 0.000000 16 H 3.587573 2.097345 1.070669 3.037821 1.821804 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 0.457694 -0.922132 -0.511424 2 1 0 0.396734 -0.415622 -1.467748 3 1 0 0.853042 -1.917768 -0.700072 4 6 0 1.417863 -0.200403 0.406812 5 6 0 2.288640 0.710870 0.026161 6 1 0 1.380905 -0.501818 1.439936 7 1 0 2.966824 1.169419 0.720115 8 1 0 2.360288 1.035989 -0.995989 9 6 0 -0.951779 -1.094896 0.092340 10 1 0 -1.504748 -1.805663 -0.517305 11 1 0 -0.859410 -1.549712 1.076473 12 6 0 -1.787951 0.160080 0.216894 13 6 0 -1.456754 1.376583 -0.160818 14 1 0 -2.760577 -0.003099 0.649830 15 1 0 -2.137553 2.197947 -0.039928 16 1 0 -0.501783 1.609715 -0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090751 2.3875709 1.8646515 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8167693543 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) = -231.689152684 A.U. after 10 cycles Convg = 0.6108D-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 -0.000098131 0.000161861 -0.000003663 2 1 -0.000116893 -0.000109116 -0.000033202 3 1 0.000031076 -0.000091799 0.000142257 4 6 0.000129126 -0.000146736 0.000415407 5 6 -0.000191501 0.000124370 -0.000511826 6 1 0.000106526 0.000006974 -0.000083373 7 1 -0.000006840 -0.000034746 0.000032662 8 1 0.000084601 -0.000002526 0.000018141 9 6 0.000142820 0.000247031 -0.000036599 10 1 0.000043114 -0.000028648 -0.000042247 11 1 -0.000060166 -0.000081152 -0.000002189 12 6 0.000229361 -0.000641383 0.000092840 13 6 -0.000420365 0.000376878 -0.000265830 14 1 0.000060863 0.000237283 0.000027716 15 1 -0.000001287 -0.000078960 0.000060196 16 1 0.000067696 0.000060670 0.000189710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641383 RMS 0.000189270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000457513 RMS 0.000135710 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.15D-06 DEPred=-1.90D-05 R= 4.30D-01 Trust test= 4.30D-01 RLast= 7.01D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00231 0.00484 0.01282 0.01858 Eigenvalues --- 0.02676 0.02685 0.02743 0.03016 0.03770 Eigenvalues --- 0.04598 0.05094 0.05352 0.09364 0.09872 Eigenvalues --- 0.12866 0.13032 0.13597 0.15985 0.15998 Eigenvalues --- 0.16002 0.16024 0.16349 0.20869 0.22032 Eigenvalues --- 0.22384 0.25443 0.28284 0.28546 0.33014 Eigenvalues --- 0.36339 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37333 0.37381 0.38354 Eigenvalues --- 0.54008 0.56847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.43744033D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63407 0.35681 0.00756 0.00156 Iteration 1 RMS(Cart)= 0.01571642 RMS(Int)= 0.00007338 Iteration 2 RMS(Cart)= 0.00011881 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04826 0.00005 0.00031 -0.00056 -0.00025 2.04801 R2 2.05553 0.00000 0.00045 -0.00078 -0.00033 2.05520 R3 2.85716 -0.00008 -0.00077 0.00129 0.00053 2.85769 R4 2.91594 0.00002 -0.00025 0.00088 0.00064 2.91657 R5 2.48811 -0.00046 -0.00099 0.00107 0.00008 2.48819 R6 2.03491 0.00000 0.00010 -0.00020 -0.00010 2.03481 R7 2.02807 0.00000 0.00010 -0.00019 -0.00008 2.02798 R8 2.03146 0.00002 0.00010 -0.00017 -0.00007 2.03139 R9 2.05506 0.00002 0.00052 -0.00089 -0.00038 2.05468 R10 2.05616 -0.00006 0.00012 -0.00022 -0.00011 2.05606 R11 2.85946 -0.00010 -0.00064 0.00148 0.00084 2.86030 R12 2.48715 -0.00042 -0.00094 0.00107 0.00013 2.48729 R13 2.03535 0.00006 0.00006 -0.00003 0.00002 2.03538 R14 2.02892 -0.00003 0.00006 -0.00015 -0.00010 2.02882 R15 2.02327 0.00015 0.00009 -0.00010 -0.00001 2.02326 A1 1.87042 -0.00012 -0.00084 0.00105 0.00021 1.87063 A2 1.92676 0.00008 0.00028 -0.00115 -0.00087 1.92588 A3 1.92429 0.00001 -0.00001 -0.00059 -0.00060 1.92369 A4 1.88751 0.00009 0.00023 0.00018 0.00041 1.88791 A5 1.87274 0.00024 0.00008 0.00147 0.00155 1.87428 A6 1.97784 -0.00029 0.00020 -0.00075 -0.00055 1.97729 A7 2.18316 -0.00007 0.00094 -0.00183 -0.00089 2.18226 A8 2.01226 0.00002 -0.00076 0.00148 0.00072 2.01298 A9 2.08725 0.00006 -0.00014 0.00042 0.00028 2.08753 A10 2.12552 0.00002 0.00046 -0.00081 -0.00035 2.12516 A11 2.12738 0.00005 0.00051 -0.00089 -0.00038 2.12701 A12 2.03028 -0.00006 -0.00097 0.00170 0.00073 2.03102 A13 1.89472 0.00010 -0.00002 0.00015 0.00014 1.89486 A14 1.89986 0.00015 -0.00031 0.00045 0.00013 1.90000 A15 2.03098 -0.00043 0.00110 -0.00202 -0.00092 2.03006 A16 1.85148 -0.00006 -0.00052 0.00120 0.00068 1.85216 A17 1.88307 0.00016 -0.00045 0.00089 0.00044 1.88351 A18 1.89562 0.00011 0.00006 -0.00038 -0.00032 1.89529 A19 2.21919 -0.00022 0.00033 -0.00030 0.00003 2.21921 A20 1.98936 0.00013 -0.00007 0.00023 0.00015 1.98951 A21 2.07445 0.00010 -0.00024 0.00017 -0.00008 2.07438 A22 2.11206 0.00008 0.00056 -0.00097 -0.00041 2.11165 A23 2.14056 0.00001 0.00063 -0.00100 -0.00037 2.14019 A24 2.03042 -0.00009 -0.00115 0.00185 0.00070 2.03113 D1 -0.25792 0.00004 0.00703 -0.00649 0.00055 -0.25737 D2 2.91862 -0.00005 0.00576 -0.00878 -0.00301 2.91561 D3 1.78327 0.00000 0.00631 -0.00576 0.00055 1.78382 D4 -1.32338 -0.00010 0.00504 -0.00804 -0.00301 -1.32639 D5 -2.42610 0.00018 0.00668 -0.00426 0.00242 -2.42367 D6 0.75044 0.00009 0.00541 -0.00655 -0.00114 0.74930 D7 1.19311 -0.00007 -0.00592 -0.00707 -0.01299 1.18012 D8 -3.08205 -0.00001 -0.00671 -0.00533 -0.01204 -3.09409 D9 -0.93409 -0.00006 -0.00609 -0.00694 -0.01303 -0.94712 D10 -0.83824 -0.00007 -0.00496 -0.00884 -0.01380 -0.85204 D11 1.16978 -0.00001 -0.00575 -0.00710 -0.01285 1.15693 D12 -2.96544 -0.00006 -0.00513 -0.00871 -0.01384 -2.97928 D13 -2.92056 -0.00017 -0.00541 -0.00960 -0.01501 -2.93556 D14 -0.91253 -0.00011 -0.00620 -0.00786 -0.01406 -0.92659 D15 1.23543 -0.00016 -0.00558 -0.00947 -0.01505 1.22038 D16 -3.10896 -0.00003 0.00040 -0.00294 -0.00254 -3.11150 D17 0.03174 0.00001 -0.00045 -0.00057 -0.00102 0.03071 D18 -0.00370 0.00007 0.00171 -0.00055 0.00116 -0.00254 D19 3.13699 0.00010 0.00086 0.00182 0.00268 3.13968 D20 0.02917 -0.00015 -0.00412 -0.00943 -0.01355 0.01563 D21 -3.13348 0.00002 -0.00270 -0.00366 -0.00636 -3.13983 D22 -2.10415 -0.00011 -0.00450 -0.00893 -0.01344 -2.11758 D23 1.01639 0.00006 -0.00309 -0.00316 -0.00625 1.01014 D24 2.17935 -0.00017 -0.00369 -0.01061 -0.01430 2.16505 D25 -0.98330 0.00000 -0.00227 -0.00483 -0.00711 -0.99041 D26 3.12302 0.00005 -0.00194 0.00743 0.00549 3.12851 D27 -0.03737 -0.00002 0.00153 -0.00070 0.00083 -0.03654 D28 0.00340 -0.00013 -0.00342 0.00140 -0.00202 0.00138 D29 3.12619 -0.00020 0.00005 -0.00673 -0.00668 3.11952 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.055593 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-9.673057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.125314 1.628207 0.573859 2 1 0 -1.722559 0.626861 0.671998 3 1 0 -3.196908 1.561862 0.747312 4 6 0 -1.532807 2.538661 1.625917 5 6 0 -0.876027 2.133802 2.692877 6 1 0 -1.703821 3.590852 1.473960 7 1 0 -0.500300 2.826328 3.421515 8 1 0 -0.686427 1.092635 2.881485 9 6 0 -1.922290 2.146081 -0.865802 10 1 0 -2.546753 1.560127 -1.535804 11 1 0 -2.289817 3.168316 -0.926998 12 6 0 -0.505961 2.109769 -1.398435 13 6 0 0.566745 1.670481 -0.774938 14 1 0 -0.406857 2.480888 -2.404684 15 1 0 1.527421 1.679996 -1.254147 16 1 0 0.541030 1.307246 0.231897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083760 0.000000 3 H 1.087567 1.747456 0.000000 4 C 1.512222 2.144981 2.120216 0.000000 5 C 2.511291 2.659217 3.082017 1.316691 0.000000 6 H 2.199958 3.070624 2.621856 1.076774 2.072196 7 H 3.490747 3.727119 4.002741 2.091171 1.073162 8 H 2.771709 2.484421 3.328271 2.093753 1.074965 9 C 1.543385 2.170887 2.137312 2.552347 3.709314 10 H 2.152423 2.534693 2.373884 3.461516 4.582812 11 H 2.156750 3.055743 2.491350 2.736220 4.021507 12 C 2.596950 2.822378 3.485058 3.222586 4.108084 13 C 3.011349 2.902358 4.061297 3.305444 3.784441 14 H 3.542863 3.825502 4.308605 4.185313 5.130859 15 H 4.084943 3.921926 5.132162 4.289181 4.643437 16 H 2.707276 2.404257 3.781886 2.785762 2.957645 6 7 8 9 10 6 H 0.000000 7 H 2.413696 0.000000 8 H 3.042582 1.825368 0.000000 9 C 2.758546 4.567919 4.084026 0.000000 10 H 3.727339 5.510558 4.815787 1.087290 0.000000 11 H 2.507294 4.714753 4.624268 1.088019 1.738659 12 C 3.446611 4.872926 4.402822 1.513606 2.117972 13 C 3.728383 4.481605 3.908167 2.535695 3.207018 14 H 4.237690 5.837179 5.472567 2.185587 2.486344 15 H 4.640568 5.223749 4.727533 3.502650 4.085657 16 H 3.434666 3.683156 2.927972 2.824276 3.566948 11 12 13 14 15 11 H 0.000000 12 C 2.127186 0.000000 13 C 3.229022 1.316215 0.000000 14 H 2.490312 1.077074 2.064155 0.000000 15 H 4.110162 2.083307 1.073607 2.388848 0.000000 16 H 3.580547 2.097192 1.070662 3.037678 1.822152 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 0.455088 -0.935308 -0.502424 2 1 0 0.402184 -0.444309 -1.467130 3 1 0 0.850357 -1.934268 -0.671665 4 6 0 1.409510 -0.198968 0.410647 5 6 0 2.283212 0.705307 0.019999 6 1 0 1.363300 -0.480346 1.448979 7 1 0 2.955509 1.176789 0.710940 8 1 0 2.361832 1.011946 -1.007299 9 6 0 -0.959674 -1.093936 0.093665 10 1 0 -1.514762 -1.802736 -0.515990 11 1 0 -0.877040 -1.544192 1.080694 12 6 0 -1.785473 0.169463 0.207165 13 6 0 -1.435526 1.383624 -0.161309 14 1 0 -2.764554 0.016256 0.629085 15 1 0 -2.108484 2.212044 -0.045215 16 1 0 -0.471160 1.607721 -0.568857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6874241 2.4058833 1.8712191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9608031354 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) = -231.689156623 A.U. after 10 cycles Convg = 0.6305D-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 0.000211971 0.000411522 -0.000014844 2 1 -0.000012483 -0.000215260 -0.000054331 3 1 -0.000087311 -0.000065665 0.000014782 4 6 0.000132137 -0.000245499 0.000366423 5 6 -0.000288078 0.000262378 -0.000538510 6 1 -0.000018918 0.000016060 -0.000043418 7 1 -0.000014007 -0.000069198 0.000123207 8 1 0.000052133 -0.000018746 0.000112347 9 6 0.000398083 0.000042943 0.000150150 10 1 -0.000074149 -0.000053840 -0.000063931 11 1 -0.000079325 -0.000030781 -0.000017448 12 6 0.000160956 -0.000210470 0.000275149 13 6 -0.000487888 0.000480025 -0.000203308 14 1 -0.000024628 0.000014068 -0.000062554 15 1 0.000036537 -0.000193955 0.000008093 16 1 0.000094970 -0.000123581 -0.000051807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538510 RMS 0.000198829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461694 RMS 0.000121834 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.94D-06 DEPred=-9.67D-06 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.01D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00222 0.00587 0.01293 0.01896 Eigenvalues --- 0.02682 0.02686 0.02812 0.03630 0.04356 Eigenvalues --- 0.04574 0.05175 0.05364 0.09423 0.09870 Eigenvalues --- 0.12848 0.13524 0.13838 0.15985 0.16001 Eigenvalues --- 0.16003 0.16029 0.16355 0.20699 0.22119 Eigenvalues --- 0.22432 0.26428 0.28343 0.28585 0.33463 Eigenvalues --- 0.36458 0.37221 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37266 0.37329 0.37399 0.38356 Eigenvalues --- 0.54019 0.59872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25683711D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50115 0.30875 0.15171 0.04046 -0.00206 Iteration 1 RMS(Cart)= 0.00554538 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04801 0.00019 0.00037 0.00009 0.00046 2.04847 R2 2.05520 0.00009 0.00041 -0.00014 0.00027 2.05547 R3 2.85769 -0.00007 -0.00074 0.00025 -0.00049 2.85719 R4 2.91657 -0.00005 -0.00048 0.00016 -0.00032 2.91626 R5 2.48819 -0.00042 -0.00054 -0.00011 -0.00065 2.48753 R6 2.03481 0.00002 0.00014 -0.00002 0.00011 2.03492 R7 2.02798 0.00003 0.00011 -0.00002 0.00009 2.02807 R8 2.03139 0.00005 0.00012 0.00002 0.00014 2.03153 R9 2.05468 0.00011 0.00049 -0.00014 0.00035 2.05503 R10 2.05606 0.00000 0.00010 -0.00010 0.00000 2.05605 R11 2.86030 -0.00019 -0.00085 0.00004 -0.00081 2.85949 R12 2.48729 -0.00046 -0.00053 -0.00014 -0.00067 2.48662 R13 2.03538 0.00006 0.00006 0.00010 0.00016 2.03554 R14 2.02882 0.00003 0.00009 -0.00002 0.00007 2.02889 R15 2.02326 -0.00001 0.00011 0.00004 0.00015 2.02341 A1 1.87063 -0.00001 -0.00081 -0.00019 -0.00099 1.86964 A2 1.92588 0.00006 0.00082 0.00027 0.00109 1.92698 A3 1.92369 -0.00009 0.00034 -0.00038 -0.00004 1.92364 A4 1.88791 -0.00011 -0.00018 -0.00023 -0.00041 1.88750 A5 1.87428 -0.00007 -0.00071 0.00045 -0.00026 1.87402 A6 1.97729 0.00020 0.00040 0.00007 0.00048 1.97776 A7 2.18226 0.00011 0.00102 -0.00041 0.00061 2.18288 A8 2.01298 -0.00010 -0.00087 0.00023 -0.00064 2.01233 A9 2.08753 -0.00001 -0.00018 0.00019 0.00001 2.08754 A10 2.12516 0.00007 0.00050 -0.00002 0.00048 2.12565 A11 2.12701 0.00008 0.00059 0.00001 0.00060 2.12761 A12 2.03102 -0.00015 -0.00110 0.00001 -0.00109 2.02993 A13 1.89486 -0.00008 -0.00017 -0.00038 -0.00055 1.89431 A14 1.90000 -0.00012 -0.00016 0.00035 0.00019 1.90019 A15 2.03006 0.00031 0.00096 -0.00043 0.00053 2.03059 A16 1.85216 0.00002 -0.00080 0.00018 -0.00062 1.85154 A17 1.88351 -0.00015 -0.00047 -0.00016 -0.00063 1.88288 A18 1.89529 0.00000 0.00047 0.00049 0.00096 1.89625 A19 2.21921 0.00010 0.00009 -0.00016 -0.00007 2.21915 A20 1.98951 -0.00008 -0.00012 0.00000 -0.00012 1.98939 A21 2.07438 -0.00002 0.00000 0.00017 0.00018 2.07455 A22 2.11165 0.00006 0.00065 -0.00002 0.00063 2.11228 A23 2.14019 0.00009 0.00059 -0.00007 0.00052 2.14071 A24 2.03113 -0.00014 -0.00120 0.00012 -0.00108 2.03005 D1 -0.25737 0.00000 0.00311 -0.00469 -0.00158 -0.25896 D2 2.91561 0.00004 0.00416 -0.00489 -0.00074 2.91487 D3 1.78382 -0.00005 0.00249 -0.00490 -0.00241 1.78141 D4 -1.32639 0.00000 0.00354 -0.00510 -0.00156 -1.32795 D5 -2.42367 -0.00008 0.00172 -0.00445 -0.00272 -2.42640 D6 0.74930 -0.00004 0.00277 -0.00465 -0.00188 0.74742 D7 1.18012 -0.00003 0.00288 0.00016 0.00304 1.18316 D8 -3.09409 -0.00012 0.00176 0.00035 0.00211 -3.09198 D9 -0.94712 0.00002 0.00296 0.00097 0.00393 -0.94318 D10 -0.85204 0.00007 0.00406 0.00033 0.00439 -0.84765 D11 1.15693 -0.00002 0.00294 0.00053 0.00347 1.16040 D12 -2.97928 0.00011 0.00415 0.00114 0.00529 -2.97399 D13 -2.93556 0.00013 0.00453 0.00027 0.00480 -2.93077 D14 -0.92659 0.00004 0.00340 0.00047 0.00387 -0.92272 D15 1.22038 0.00017 0.00461 0.00108 0.00569 1.22607 D16 -3.11150 0.00009 0.00136 0.00067 0.00203 -3.10947 D17 0.03071 0.00001 0.00042 0.00009 0.00050 0.03121 D18 -0.00254 0.00004 0.00026 0.00088 0.00114 -0.00140 D19 3.13968 -0.00003 -0.00068 0.00030 -0.00039 3.13929 D20 0.01563 0.00003 0.00610 -0.00343 0.00267 0.01830 D21 -3.13983 -0.00003 0.00371 -0.00225 0.00145 -3.13838 D22 -2.11758 0.00004 0.00603 -0.00250 0.00352 -2.11406 D23 1.01014 -0.00002 0.00364 -0.00133 0.00231 1.01245 D24 2.16505 0.00010 0.00697 -0.00288 0.00409 2.16914 D25 -0.99041 0.00004 0.00458 -0.00171 0.00287 -0.98754 D26 3.12851 -0.00018 -0.00319 -0.00107 -0.00426 3.12426 D27 -0.03654 0.00007 -0.00009 0.00079 0.00070 -0.03584 D28 0.00138 -0.00012 -0.00069 -0.00229 -0.00299 -0.00160 D29 3.11952 0.00013 0.00240 -0.00044 0.00197 3.12148 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.015733 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-3.558682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122029 1.627909 0.574274 2 1 0 -1.716603 0.627267 0.671275 3 1 0 -3.193631 1.557382 0.746916 4 6 0 -1.534318 2.539302 1.627834 5 6 0 -0.879337 2.136557 2.696274 6 1 0 -1.708414 3.591001 1.475547 7 1 0 -0.508625 2.829774 3.426890 8 1 0 -0.686791 1.096058 2.885987 9 6 0 -1.920339 2.147860 -0.864645 10 1 0 -2.545936 1.562667 -1.534553 11 1 0 -2.288465 3.169965 -0.924360 12 6 0 -0.505405 2.111180 -1.399730 13 6 0 0.567222 1.667380 -0.780049 14 1 0 -0.407663 2.485309 -2.405088 15 1 0 1.526753 1.673245 -1.261686 16 1 0 0.542937 1.299255 0.225130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084003 0.000000 3 H 1.087709 1.747126 0.000000 4 C 1.511962 2.145718 2.119788 0.000000 5 C 2.511153 2.660750 3.080811 1.316346 0.000000 6 H 2.199341 3.070934 2.621522 1.076834 2.071943 7 H 3.490698 3.728761 4.001313 2.091178 1.073209 8 H 2.772507 2.487011 3.327566 2.093849 1.075037 9 C 1.543216 2.170889 2.137070 2.552389 3.709980 10 H 2.152000 2.535438 2.371632 3.460907 4.583317 11 H 2.156743 3.055878 2.492572 2.734990 4.020269 12 C 2.596867 2.821004 3.484443 3.226158 4.113115 13 C 3.011282 2.898971 4.060510 3.312797 3.794401 14 H 3.542709 3.824873 4.307876 4.187688 5.134978 15 H 4.084901 3.917878 5.131270 4.297620 4.655037 16 H 2.707759 2.399193 3.781644 2.796477 2.971614 6 7 8 9 10 6 H 0.000000 7 H 2.413856 0.000000 8 H 3.042663 1.824854 0.000000 9 C 2.757547 4.568940 4.085972 0.000000 10 H 3.725088 5.511090 4.818228 1.087473 0.000000 11 H 2.504652 4.713485 4.624413 1.088017 1.738399 12 C 3.450263 4.879821 4.408032 1.513175 2.117265 13 C 3.737185 4.495214 3.916475 2.534951 3.204995 14 H 4.239556 5.843015 5.477537 2.185183 2.486223 15 H 4.651509 5.240522 4.736678 3.502191 4.083317 16 H 3.447350 3.701289 2.938312 2.824086 3.564688 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 C 3.230098 1.315862 0.000000 14 H 2.489723 1.077159 2.064016 0.000000 15 H 4.112159 2.083389 1.073643 2.389306 0.000000 16 H 3.582976 2.097239 1.070743 3.037831 1.821644 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 0.456006 -0.930246 -0.505141 2 1 0 0.399960 -0.434945 -1.467741 3 1 0 0.851840 -1.928001 -0.680954 4 6 0 1.412325 -0.198654 0.409329 5 6 0 2.286160 0.706396 0.021950 6 1 0 1.367613 -0.485408 1.446317 7 1 0 2.961160 1.173041 0.713611 8 1 0 2.364041 1.018469 -1.003843 9 6 0 -0.956937 -1.093926 0.093455 10 1 0 -1.510820 -1.803497 -0.516726 11 1 0 -0.871297 -1.546437 1.079194 12 6 0 -1.786957 0.165920 0.209881 13 6 0 -1.443344 1.380925 -0.160501 14 1 0 -2.764136 0.008726 0.634950 15 1 0 -2.120004 2.206564 -0.045779 16 1 0 -0.481871 1.608997 -0.572865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995868 2.3982068 1.8684834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9166490343 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) = -231.689160158 A.U. after 9 cycles Convg = 0.4388D-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 0.000021091 0.000084086 -0.000023716 2 1 0.000004498 -0.000021060 -0.000007745 3 1 -0.000022263 -0.000008664 -0.000000957 4 6 0.000031279 -0.000018078 0.000028427 5 6 -0.000047778 0.000020165 -0.000043385 6 1 -0.000002256 -0.000007565 -0.000005776 7 1 0.000011889 -0.000011080 0.000020040 8 1 0.000020089 0.000000759 0.000011985 9 6 0.000029927 -0.000022255 0.000032575 10 1 -0.000013420 -0.000005326 -0.000026460 11 1 -0.000006729 -0.000012460 0.000003615 12 6 0.000003492 0.000030243 0.000030242 13 6 -0.000060851 -0.000027898 -0.000042756 14 1 -0.000003695 -0.000017149 -0.000007270 15 1 0.000016860 0.000014815 0.000021957 16 1 0.000017869 0.000001468 0.000009224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084086 RMS 0.000025267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034856 RMS 0.000013224 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.54D-06 DEPred=-3.56D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0386D-02 Trust test= 9.93D-01 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00223 0.00602 0.01295 0.01919 Eigenvalues --- 0.02679 0.02684 0.02842 0.03655 0.04530 Eigenvalues --- 0.04660 0.05234 0.05313 0.09417 0.09874 Eigenvalues --- 0.12841 0.13435 0.14013 0.15987 0.15997 Eigenvalues --- 0.16005 0.16026 0.16359 0.20884 0.22059 Eigenvalues --- 0.22401 0.26527 0.28336 0.28600 0.33564 Eigenvalues --- 0.36445 0.37174 0.37227 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37307 0.37408 0.38331 Eigenvalues --- 0.54027 0.59133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.09455690D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85223 0.06738 0.03739 0.02918 0.01382 Iteration 1 RMS(Cart)= 0.00023741 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04847 0.00002 0.00002 0.00005 0.00007 2.04854 R2 2.05547 0.00002 0.00004 0.00003 0.00007 2.05554 R3 2.85719 0.00000 -0.00009 0.00006 -0.00002 2.85717 R4 2.91626 -0.00003 -0.00004 -0.00007 -0.00012 2.91614 R5 2.48753 -0.00002 -0.00002 -0.00004 -0.00006 2.48747 R6 2.03492 -0.00001 0.00002 -0.00002 -0.00001 2.03491 R7 2.02807 0.00001 0.00001 0.00002 0.00003 2.02810 R8 2.03153 0.00000 0.00001 0.00001 0.00002 2.03154 R9 2.05503 0.00003 0.00005 0.00003 0.00008 2.05511 R10 2.05605 -0.00001 0.00002 -0.00003 -0.00002 2.05604 R11 2.85949 -0.00003 -0.00006 -0.00006 -0.00012 2.85937 R12 2.48662 -0.00002 -0.00001 -0.00005 -0.00007 2.48655 R13 2.03554 0.00000 0.00000 0.00001 0.00001 2.03554 R14 2.02889 0.00001 0.00001 0.00001 0.00002 2.02891 R15 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 A1 1.86964 0.00000 -0.00007 -0.00004 -0.00010 1.86954 A2 1.92698 -0.00001 0.00003 -0.00001 0.00002 1.92700 A3 1.92364 -0.00002 0.00007 -0.00021 -0.00014 1.92351 A4 1.88750 0.00000 0.00003 0.00002 0.00005 1.88755 A5 1.87402 -0.00001 -0.00007 0.00005 -0.00002 1.87400 A6 1.97776 0.00003 0.00000 0.00018 0.00018 1.97794 A7 2.18288 0.00001 0.00012 -0.00005 0.00007 2.18295 A8 2.01233 -0.00001 -0.00009 0.00000 -0.00010 2.01223 A9 2.08754 0.00000 -0.00003 0.00005 0.00002 2.08755 A10 2.12565 0.00002 0.00004 0.00008 0.00012 2.12577 A11 2.12761 0.00001 0.00005 0.00004 0.00009 2.12770 A12 2.02993 -0.00003 -0.00010 -0.00012 -0.00021 2.02972 A13 1.89431 0.00002 0.00003 0.00005 0.00009 1.89439 A14 1.90019 0.00000 -0.00005 -0.00002 -0.00006 1.90013 A15 2.03059 -0.00002 0.00008 -0.00008 0.00001 2.03060 A16 1.85154 -0.00001 -0.00009 0.00001 -0.00008 1.85146 A17 1.88288 0.00000 0.00001 -0.00005 -0.00004 1.88285 A18 1.89625 0.00001 -0.00001 0.00008 0.00008 1.89633 A19 2.21915 -0.00002 0.00002 -0.00005 -0.00004 2.21911 A20 1.98939 0.00001 -0.00001 0.00002 0.00001 1.98940 A21 2.07455 0.00001 -0.00001 0.00003 0.00002 2.07457 A22 2.11228 0.00001 0.00006 0.00004 0.00010 2.11239 A23 2.14071 0.00001 0.00006 0.00002 0.00008 2.14079 A24 2.03005 -0.00002 -0.00013 -0.00007 -0.00020 2.02985 D1 -0.25896 0.00000 0.00085 -0.00077 0.00008 -0.25888 D2 2.91487 0.00000 0.00084 -0.00054 0.00029 2.91516 D3 1.78141 0.00000 0.00080 -0.00080 0.00000 1.78141 D4 -1.32795 0.00000 0.00079 -0.00058 0.00021 -1.32774 D5 -2.42640 0.00000 0.00073 -0.00062 0.00012 -2.42628 D6 0.74742 0.00001 0.00072 -0.00040 0.00033 0.74775 D7 1.18316 -0.00001 -0.00037 0.00002 -0.00036 1.18280 D8 -3.09198 -0.00001 -0.00048 0.00005 -0.00044 -3.09242 D9 -0.94318 -0.00001 -0.00047 0.00009 -0.00038 -0.94356 D10 -0.84765 0.00001 -0.00029 0.00014 -0.00015 -0.84780 D11 1.16040 0.00001 -0.00040 0.00017 -0.00023 1.16017 D12 -2.97399 0.00001 -0.00039 0.00021 -0.00017 -2.97416 D13 -2.93077 0.00000 -0.00028 -0.00002 -0.00030 -2.93107 D14 -0.92272 -0.00001 -0.00040 0.00001 -0.00039 -0.92311 D15 1.22607 0.00000 -0.00038 0.00005 -0.00033 1.22575 D16 -3.10947 0.00000 -0.00009 0.00025 0.00016 -3.10931 D17 0.03121 0.00001 0.00001 0.00040 0.00041 0.03162 D18 -0.00140 0.00000 -0.00008 0.00002 -0.00006 -0.00146 D19 3.13929 0.00001 0.00002 0.00017 0.00019 3.13948 D20 0.01830 0.00001 0.00092 -0.00067 0.00025 0.01854 D21 -3.13838 0.00000 0.00082 -0.00104 -0.00023 -3.13861 D22 -2.11406 0.00000 0.00081 -0.00065 0.00016 -2.11390 D23 1.01245 -0.00001 0.00071 -0.00103 -0.00032 1.01213 D24 2.16914 0.00000 0.00092 -0.00068 0.00023 2.16937 D25 -0.98754 -0.00001 0.00082 -0.00106 -0.00024 -0.98778 D26 3.12426 0.00002 0.00013 0.00020 0.00034 3.12459 D27 -0.03584 -0.00001 -0.00018 -0.00021 -0.00040 -0.03624 D28 -0.00160 0.00002 0.00024 0.00059 0.00083 -0.00077 D29 3.12148 0.00000 -0.00008 0.00017 0.00010 3.12158 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.523208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.512 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5432 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0732 -DE/DX = 0.0 ! ! R8 R(5,8) 1.075 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R10 R(9,11) 1.088 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3159 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1224 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4077 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2167 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1458 -DE/DX = 0.0 ! ! A5 A(3,1,9) 107.3735 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.3175 -DE/DX = 0.0 ! ! A7 A(1,4,5) 125.0695 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.2982 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.607 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.7906 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.903 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.3064 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.5358 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.873 -DE/DX = 0.0 ! ! A15 A(1,9,12) 116.3441 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0854 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.8813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6473 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1479 -DE/DX = 0.0 ! ! A20 A(9,12,14) 113.9836 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.863 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.0249 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6538 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3134 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -14.8371 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 167.0096 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 102.0674 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -76.0859 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -139.0225 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 42.8242 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 67.7901 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -177.1573 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -54.0404 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -48.5666 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 66.486 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -170.3971 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -167.9206 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -52.868 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 70.2489 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -178.1597 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 1.7884 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -0.0801 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) 179.8681 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 1.0483 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) -179.8159 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -121.1267 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 58.0091 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 124.2824 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -56.5818 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.0066 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -2.0537 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0918 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8478 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.122029 1.627909 0.574274 2 1 0 -1.716603 0.627267 0.671275 3 1 0 -3.193631 1.557382 0.746916 4 6 0 -1.534318 2.539302 1.627834 5 6 0 -0.879337 2.136557 2.696274 6 1 0 -1.708414 3.591001 1.475547 7 1 0 -0.508625 2.829774 3.426890 8 1 0 -0.686791 1.096058 2.885987 9 6 0 -1.920339 2.147860 -0.864645 10 1 0 -2.545936 1.562667 -1.534553 11 1 0 -2.288465 3.169965 -0.924360 12 6 0 -0.505405 2.111180 -1.399730 13 6 0 0.567222 1.667380 -0.780049 14 1 0 -0.407663 2.485309 -2.405088 15 1 0 1.526753 1.673245 -1.261686 16 1 0 0.542937 1.299255 0.225130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084003 0.000000 3 H 1.087709 1.747126 0.000000 4 C 1.511962 2.145718 2.119788 0.000000 5 C 2.511153 2.660750 3.080811 1.316346 0.000000 6 H 2.199341 3.070934 2.621522 1.076834 2.071943 7 H 3.490698 3.728761 4.001313 2.091178 1.073209 8 H 2.772507 2.487011 3.327566 2.093849 1.075037 9 C 1.543216 2.170889 2.137070 2.552389 3.709980 10 H 2.152000 2.535438 2.371632 3.460907 4.583317 11 H 2.156743 3.055878 2.492572 2.734990 4.020269 12 C 2.596867 2.821004 3.484443 3.226158 4.113115 13 C 3.011282 2.898971 4.060510 3.312797 3.794401 14 H 3.542709 3.824873 4.307876 4.187688 5.134978 15 H 4.084901 3.917878 5.131270 4.297620 4.655037 16 H 2.707759 2.399193 3.781644 2.796477 2.971614 6 7 8 9 10 6 H 0.000000 7 H 2.413856 0.000000 8 H 3.042663 1.824854 0.000000 9 C 2.757547 4.568940 4.085972 0.000000 10 H 3.725088 5.511090 4.818228 1.087473 0.000000 11 H 2.504652 4.713485 4.624413 1.088017 1.738399 12 C 3.450263 4.879821 4.408032 1.513175 2.117265 13 C 3.737185 4.495214 3.916475 2.534951 3.204995 14 H 4.239556 5.843015 5.477537 2.185183 2.486223 15 H 4.651509 5.240522 4.736678 3.502191 4.083317 16 H 3.447350 3.701289 2.938312 2.824086 3.564688 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 C 3.230098 1.315862 0.000000 14 H 2.489723 1.077159 2.064016 0.000000 15 H 4.112159 2.083389 1.073643 2.389306 0.000000 16 H 3.582976 2.097239 1.070743 3.037831 1.821644 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 0.456006 -0.930246 -0.505141 2 1 0 0.399960 -0.434945 -1.467741 3 1 0 0.851840 -1.928001 -0.680954 4 6 0 1.412325 -0.198654 0.409329 5 6 0 2.286160 0.706396 0.021950 6 1 0 1.367613 -0.485408 1.446317 7 1 0 2.961160 1.173041 0.713611 8 1 0 2.364041 1.018469 -1.003843 9 6 0 -0.956937 -1.093926 0.093455 10 1 0 -1.510820 -1.803497 -0.516726 11 1 0 -0.871297 -1.546437 1.079194 12 6 0 -1.786957 0.165920 0.209881 13 6 0 -1.443344 1.380925 -0.160501 14 1 0 -2.764136 0.008726 0.634950 15 1 0 -2.120004 2.206564 -0.045779 16 1 0 -0.481871 1.608997 -0.572865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995868 2.3982068 1.8684834 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09933 -1.04624 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76395 -0.73576 -0.65623 -0.63293 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55082 -0.54387 -0.48579 -0.47724 Alpha occ. eigenvalues -- -0.46971 -0.36522 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36306 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42508 0.50953 0.52379 Alpha virt. eigenvalues -- 0.59566 0.61769 0.87421 0.88867 0.92701 Alpha virt. eigenvalues -- 0.96033 0.97484 1.02558 1.02891 1.05967 Alpha virt. eigenvalues -- 1.08889 1.09455 1.11623 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23743 1.29962 1.34395 1.34918 Alpha virt. eigenvalues -- 1.37246 1.37802 1.39579 1.41215 1.43922 Alpha virt. eigenvalues -- 1.45565 1.48267 1.57861 1.63415 1.67195 Alpha virt. eigenvalues -- 1.73038 1.77557 2.02163 2.05141 2.26914 Alpha virt. eigenvalues -- 2.57188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445781 0.390948 0.388914 0.264593 -0.079094 -0.040457 2 H 0.390948 0.491435 -0.023214 -0.049042 0.001947 0.002112 3 H 0.388914 -0.023214 0.501106 -0.050421 -0.000592 0.000519 4 C 0.264593 -0.049042 -0.050421 5.271441 0.546539 0.398276 5 C -0.079094 0.001947 -0.000592 0.546539 5.197762 -0.039819 6 H -0.040457 0.002112 0.000519 0.398276 -0.039819 0.456244 7 H 0.002575 0.000043 -0.000071 -0.050920 0.396770 -0.002192 8 H -0.001587 0.002021 0.000127 -0.055829 0.400344 0.002297 9 C 0.254165 -0.039245 -0.046782 -0.084718 0.001827 -0.000980 10 H -0.040392 -0.001611 -0.002449 0.003672 -0.000045 -0.000016 11 H -0.043142 0.003136 -0.000896 -0.002437 0.000102 0.002457 12 C -0.071107 -0.001168 0.003428 0.004360 0.000093 0.000289 13 C -0.002008 0.001616 -0.000061 -0.003289 -0.001600 -0.000007 14 H 0.002197 0.000004 -0.000030 -0.000058 0.000000 -0.000009 15 H -0.000002 -0.000025 0.000000 0.000031 0.000015 0.000000 16 H -0.001656 0.000412 0.000124 0.001549 0.002508 0.000087 7 8 9 10 11 12 1 C 0.002575 -0.001587 0.254165 -0.040392 -0.043142 -0.071107 2 H 0.000043 0.002021 -0.039245 -0.001611 0.003136 -0.001168 3 H -0.000071 0.000127 -0.046782 -0.002449 -0.000896 0.003428 4 C -0.050920 -0.055829 -0.084718 0.003672 -0.002437 0.004360 5 C 0.396770 0.400344 0.001827 -0.000045 0.000102 0.000093 6 H -0.002192 0.002297 -0.000980 -0.000016 0.002457 0.000289 7 H 0.465337 -0.021704 -0.000067 0.000000 0.000000 0.000000 8 H -0.021704 0.472033 0.000025 0.000000 0.000003 -0.000004 9 C -0.000067 0.000025 5.439319 0.388649 0.382864 0.263893 10 H 0.000000 0.000000 0.388649 0.507665 -0.029121 -0.050224 11 H 0.000000 0.000003 0.382864 -0.029121 0.519192 -0.049252 12 C 0.000000 -0.000004 0.263893 -0.050224 -0.049252 5.253985 13 C 0.000009 -0.000025 -0.069242 0.000786 0.001095 0.547546 14 H 0.000000 0.000000 -0.042550 -0.000554 -0.000599 0.404299 15 H 0.000000 0.000000 0.002569 -0.000055 -0.000053 -0.052794 16 H 0.000011 0.000275 -0.003629 0.000054 0.000062 -0.048632 13 14 15 16 1 C -0.002008 0.002197 -0.000002 -0.001656 2 H 0.001616 0.000004 -0.000025 0.000412 3 H -0.000061 -0.000030 0.000000 0.000124 4 C -0.003289 -0.000058 0.000031 0.001549 5 C -0.001600 0.000000 0.000015 0.002508 6 H -0.000007 -0.000009 0.000000 0.000087 7 H 0.000009 0.000000 0.000000 0.000011 8 H -0.000025 0.000000 0.000000 0.000275 9 C -0.069242 -0.042550 0.002569 -0.003629 10 H 0.000786 -0.000554 -0.000055 0.000054 11 H 0.001095 -0.000599 -0.000053 0.000062 12 C 0.547546 0.404299 -0.052794 -0.048632 13 C 5.207953 -0.045010 0.396981 0.394874 14 H -0.045010 0.466390 -0.002799 0.002184 15 H 0.396981 -0.002799 0.469731 -0.021065 16 H 0.394874 0.002184 -0.021065 0.450779 Mulliken atomic charges: 1 1 C -0.469726 2 H 0.220631 3 H 0.230297 4 C -0.193746 5 C -0.426757 6 H 0.221200 7 H 0.210208 8 H 0.202023 9 C -0.446097 10 H 0.223641 11 H 0.216588 12 C -0.204712 13 C -0.429617 14 H 0.216538 15 H 0.207468 16 H 0.222061 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018798 4 C 0.027454 5 C -0.014527 9 C -0.005868 12 C 0.011826 13 C -0.000087 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1281 Y= -0.5199 Z= 0.0289 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0993 YY= -37.8976 ZZ= -38.9848 XY= 1.4885 XZ= -0.7027 YZ= -0.9630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4387 YY= 0.7630 ZZ= -0.3242 XY= 1.4885 XZ= -0.7027 YZ= -0.9630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2980 YYY= 0.1483 ZZZ= 0.6329 XYY= -1.6971 XXY= 5.1666 XXZ= 4.5797 XZZ= 4.3006 YZZ= -1.6709 YYZ= -1.5590 XYZ= -0.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5074 YYYY= -260.9258 ZZZZ= -88.6561 XXXY= 16.2298 XXXZ= -5.1116 YYYX= -5.9769 YYYZ= -0.4096 ZZZX= -0.1247 ZZZY= -3.3103 XXYY= -137.9770 XXZZ= -116.5525 YYZZ= -60.3656 XXYZ= 2.5618 YYXZ= 0.1711 ZZXY= 5.1088 N-N= 2.209166490343D+02 E-N=-9.800623227252D+02 KE= 2.312717497762D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||gauche6_opt_321G_mon||0,1|C,-2.122029029,1.62 79089478,0.5742738549|H,-1.7166025908,0.6272673587,0.6712752224|H,-3.1 936312103,1.5573816311,0.7469158217|C,-1.5343184864,2.5393016671,1.627 8341785|C,-0.8793369552,2.1365573942,2.696273653|H,-1.7084142119,3.591 0007111,1.47554653|H,-0.5086252803,2.8297739535,3.4268903022|H,-0.6867 907288,1.0960576522,2.8859872003|C,-1.9203386727,2.1478595267,-0.86464 49376|H,-2.5459355168,1.5626673592,-1.5345532309|H,-2.2884648526,3.169 9647271,-0.9243603662|C,-0.5054046904,2.1111803015,-1.3997300976|C,0.5 672222242,1.6673802718,-0.7800490981|H,-0.4076634774,2.4853091407,-2.4 050884297|H,1.5267533676,1.6732451425,-1.261686023|H,0.5429365008,1.29 92545949,0.22513001||Version=EM64W-G09RevC.01|State=1-A|HF=-231.689160 2|RMSD=4.388e-009|RMSF=2.527e-005|Dipole=-0.1868491,0.0244614,-0.09485 27|Quadrupole=-0.0539986,-0.198928,0.2529265,-0.5524382,1.1510444,-0.7 55004|PG=C01 [X(C6H10)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 20:45:36 2013.