Entering Link 1 = C:\G09W\l1.exe PID= 3896. 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-Mar-2013 ****************************************** %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\CONF2.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; --------------- Conformer1_321G --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.43609 0.29317 1.05816 H 3.50541 0.29491 1.09626 H 1.87722 0.95275 1.68864 C 1.7896 -0.54442 0.21137 H 2.34848 -1.204 -0.41912 C 0.25058 -0.54693 0.15653 H -0.09525 -1.52399 -0.10926 H -0.14092 -0.27863 1.11551 C -0.22723 0.47067 -0.89599 H 0.1186 1.44774 -0.6302 H 0.16427 0.20238 -1.85497 C -1.76625 0.46817 -0.95083 H -2.29357 1.36042 -1.21675 C -2.45272 -0.66412 -0.66229 H -3.52204 -0.66586 -0.70039 H -1.92541 -1.55637 -0.39637 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) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 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) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 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(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9998 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0002 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 2.436095 0.293169 1.058155 2 1 0 3.505415 0.294909 1.096257 3 1 0 1.877216 0.952748 1.688640 4 6 0 1.789600 -0.544421 0.211365 5 1 0 2.348479 -1.204002 -0.419117 6 6 0 0.250579 -0.546925 0.156526 7 1 0 -0.095254 -1.523990 -0.109264 8 1 0 -0.140922 -0.278632 1.115508 9 6 0 -0.227233 0.470672 -0.895991 10 1 0 0.118600 1.447737 -0.630202 11 1 0 0.164268 0.202379 -1.854973 12 6 0 -1.766254 0.468168 -0.950830 13 1 0 -2.293571 1.360425 -1.216753 14 6 0 -2.452724 -0.664117 -0.662287 15 1 0 -3.522044 -0.665856 -0.700389 16 1 0 -1.925408 -1.556374 -0.396366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 2.640315 3.691218 2.432623 2.148263 3.067328 9 C 3.308098 4.234691 3.367702 2.514809 3.109057 10 H 3.091012 3.972428 2.952078 2.732978 3.471114 11 H 3.695370 4.458877 4.006798 2.732978 2.968226 12 C 4.661157 5.657834 4.525096 3.875582 4.473243 13 H 5.355742 6.333528 5.099310 4.726546 5.362941 14 C 5.270377 6.285828 5.185508 4.333003 4.837578 15 H 6.285828 7.316843 6.122038 5.390696 5.901844 16 H 4.955719 5.928660 5.010278 3.898034 4.288449 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.791962 3.572092 2.272510 2.483995 14 C 2.827019 2.569607 2.941697 2.509019 3.327561 15 H 3.870547 3.581719 3.857384 3.490808 4.210284 16 H 2.461624 1.852819 2.665103 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711758 0.188400 -0.427522 2 1 0 -3.731182 0.277192 -0.114805 3 1 0 -2.413012 0.553556 -1.387893 4 6 0 -1.798991 -0.386546 0.392758 5 1 0 -2.097737 -0.751705 1.353128 6 6 0 -0.331783 -0.514340 -0.057320 7 1 0 0.105453 -1.380592 0.393604 8 1 0 -0.292346 -0.608329 -1.122454 9 6 0 0.449372 0.739895 0.376605 10 1 0 0.012136 1.606147 -0.074319 11 1 0 0.409936 0.833884 1.441739 12 6 0 1.916580 0.612101 -0.073473 13 1 0 2.482249 1.489261 -0.309079 14 6 0 2.491279 -0.611316 -0.171137 15 1 0 3.510702 -0.700108 -0.483854 16 1 0 1.925610 -1.488475 0.064470 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145009 1.6292318 1.5368506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475170697 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) = -231.677572078 A.U. after 12 cycles Convg = 0.3717D-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 -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223427 0.394108 0.400308 0.528087 -0.039550 -0.090747 2 H 0.394108 0.463299 -0.018935 -0.050374 -0.001330 0.002520 3 H 0.400308 -0.018935 0.463315 -0.054325 0.001984 -0.001880 4 C 0.528087 -0.050374 -0.054325 5.295074 0.399420 0.279726 5 H -0.039550 -0.001330 0.001984 0.399420 0.445579 -0.031009 6 C -0.090747 0.002520 -0.001880 0.279726 -0.031009 5.460232 7 H 0.002718 -0.000054 0.000059 -0.044239 -0.001101 0.386890 8 H -0.000356 0.000049 0.001510 -0.041686 0.001544 0.392963 9 C -0.000137 -0.000047 0.000277 -0.090894 0.001093 0.242487 10 H 0.002482 -0.000015 0.000362 -0.002058 0.000086 -0.041988 11 H 0.000336 -0.000002 0.000005 0.001057 0.000360 -0.045686 12 C -0.000032 0.000001 -0.000013 0.005438 -0.000045 -0.076745 13 H -0.000001 0.000000 0.000000 -0.000032 0.000000 0.002019 14 C -0.000007 0.000000 0.000000 0.000146 0.000004 -0.015806 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000220 16 H -0.000003 0.000000 0.000000 0.000110 -0.000002 -0.001482 7 8 9 10 11 12 1 C 0.002718 -0.000356 -0.000137 0.002482 0.000336 -0.000032 2 H -0.000054 0.000049 -0.000047 -0.000015 -0.000002 0.000001 3 H 0.000059 0.001510 0.000277 0.000362 0.000005 -0.000013 4 C -0.044239 -0.041686 -0.090894 -0.002058 0.001057 0.005438 5 H -0.001101 0.001544 0.001093 0.000086 0.000360 -0.000045 6 C 0.386890 0.392963 0.242487 -0.041988 -0.045686 -0.076745 7 H 0.503328 -0.023033 -0.046079 0.003212 -0.001616 -0.001946 8 H -0.023033 0.474074 -0.045492 -0.001530 0.003034 0.000325 9 C -0.046079 -0.045492 5.457235 0.385636 0.384491 0.264232 10 H 0.003212 -0.001530 0.385636 0.493571 -0.023206 -0.044230 11 H -0.001616 0.003034 0.384491 -0.023206 0.491105 -0.043709 12 C -0.001946 0.000325 0.264232 -0.044230 -0.043709 5.297044 13 H -0.000011 0.000013 -0.030449 -0.001697 0.000634 0.402133 14 C -0.003201 0.002064 -0.083840 0.002749 -0.000557 0.530332 15 H 0.000037 -0.000047 0.002467 -0.000039 -0.000065 -0.048899 16 H 0.001804 -0.000030 -0.002047 0.000041 0.000199 -0.053896 13 14 15 16 1 C -0.000001 -0.000007 0.000000 -0.000003 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 0.000146 -0.000001 0.000110 5 H 0.000000 0.000004 0.000000 -0.000002 6 C 0.002019 -0.015806 0.000220 -0.001482 7 H -0.000011 -0.003201 0.000037 0.001804 8 H 0.000013 0.002064 -0.000047 -0.000030 9 C -0.030449 -0.083840 0.002467 -0.002047 10 H -0.001697 0.002749 -0.000039 0.000041 11 H 0.000634 -0.000557 -0.000065 0.000199 12 C 0.402133 0.530332 -0.048899 -0.053896 13 H 0.442379 -0.039981 -0.001480 0.001870 14 C -0.039981 5.245528 0.394823 0.399843 15 H -0.001480 0.394823 0.459475 -0.018726 16 H 0.001870 0.399843 -0.018726 0.461490 Mulliken atomic charges: 1 1 C -0.420633 2 H 0.210779 3 H 0.207333 4 C -0.225447 5 H 0.222966 6 C -0.461714 7 H 0.223230 8 H 0.236598 9 C -0.438934 10 H 0.226625 11 H 0.233619 12 C -0.229990 13 H 0.224602 14 C -0.432096 15 H 0.212234 16 H 0.210828 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002521 4 C -0.002481 6 C -0.001886 9 C 0.021310 12 C -0.005388 14 C -0.009034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3392 XY= -0.1686 XZ= -1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= -0.1686 XZ= -1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= 6.2993 XXY= 3.2021 XXZ= -2.2091 XZZ= -5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= 2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8014 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= -8.9083 XXXZ= -24.7635 YYYX= 1.1527 YYYZ= -4.0668 ZZZX= 0.7236 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4401 YYZZ= -38.8773 XXYZ= -7.6979 YYXZ= -1.7616 ZZXY= 0.7188 N-N= 2.164475170697D+02 E-N=-9.709979543355D+02 KE= 2.311452242031D+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 -0.019205684 -0.036000083 -0.036343551 2 1 0.001926154 0.004556353 0.003166121 3 1 0.002671224 0.002364214 0.003962903 4 6 0.005244773 0.033839423 0.040937882 5 1 -0.001242365 -0.002125151 -0.003692721 6 6 0.034095691 0.004020880 -0.011495301 7 1 0.000826470 -0.006832086 0.000729885 8 1 -0.003916678 0.000754913 0.007206911 9 6 -0.027821063 -0.003627707 0.008775015 10 1 0.005387192 0.007683567 0.000772304 11 1 0.005340162 0.000628234 -0.010253177 12 6 -0.009841065 -0.049074895 0.010570470 13 1 0.001102611 0.003290574 -0.001698141 14 6 0.017379322 0.047252813 -0.013133415 15 1 -0.001946929 -0.004659930 0.000788081 16 1 -0.009999815 -0.002071118 -0.000293267 ------------------------------------------------------------------- Cartesian Forces: Max 0.049074895 RMS 0.017017153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043196203 RMS 0.011084520 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=-2.73692976D-02 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.19186860 RMS(Int)= 0.01090807 Iteration 2 RMS(Cart)= 0.01537182 RMS(Int)= 0.00067248 Iteration 3 RMS(Cart)= 0.00013832 RMS(Int)= 0.00066844 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00066844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00205 0.00000 0.00506 0.00506 2.02707 R2 2.02201 0.00240 0.00000 0.00594 0.00594 2.02794 R3 2.56096 -0.04320 0.00000 -0.07544 -0.07544 2.48552 R4 2.02201 0.00284 0.00000 0.00702 0.00702 2.02903 R5 2.91018 -0.01031 0.00000 -0.03264 -0.03264 2.87754 R6 2.02201 0.00579 0.00000 0.01434 0.01434 2.03634 R7 2.02201 0.00808 0.00000 0.02001 0.02001 2.04202 R8 2.91018 0.00900 0.00000 0.02851 0.02851 2.93869 R9 2.02201 0.00895 0.00000 0.02216 0.02216 2.04417 R10 2.02201 0.01099 0.00000 0.02720 0.02720 2.04921 R11 2.91018 0.00345 0.00000 0.01091 0.01091 2.92109 R12 2.02201 0.00262 0.00000 0.00649 0.00649 2.02850 R13 2.56096 -0.03930 0.00000 -0.06863 -0.06863 2.49232 R14 2.02201 0.00193 0.00000 0.00477 0.00477 2.02677 R15 2.02201 -0.00327 0.00000 -0.00811 -0.00811 2.01390 A1 2.09440 -0.00677 0.00000 -0.03578 -0.03578 2.05862 A2 2.09440 0.00418 0.00000 0.02207 0.02207 2.11646 A3 2.09440 0.00260 0.00000 0.01371 0.01371 2.10811 A4 2.09440 -0.00312 0.00000 -0.00832 -0.00837 2.08602 A5 2.09440 0.01277 0.00000 0.05111 0.05106 2.14545 A6 2.09440 -0.00965 0.00000 -0.04279 -0.04284 2.05156 A7 1.91063 -0.00297 0.00000 -0.01799 -0.01817 1.89246 A8 1.91063 -0.00113 0.00000 -0.00547 -0.00558 1.90505 A9 1.91063 0.00388 0.00000 0.01789 0.01787 1.92850 A10 1.91063 -0.00033 0.00000 -0.00943 -0.00957 1.90107 A11 1.91063 0.00128 0.00000 0.01391 0.01399 1.92463 A12 1.91063 -0.00073 0.00000 0.00108 0.00110 1.91173 A13 1.91063 -0.01089 0.00000 -0.05041 -0.05001 1.86062 A14 1.91063 -0.00711 0.00000 -0.01104 -0.01400 1.89664 A15 1.91063 0.03448 0.00000 0.15164 0.15056 2.06119 A16 1.91063 0.00276 0.00000 -0.03372 -0.03572 1.87491 A17 1.91063 -0.00999 0.00000 -0.03911 -0.03806 1.87258 A18 1.91063 -0.00925 0.00000 -0.01736 -0.02058 1.89006 A19 2.09440 -0.02140 0.00000 -0.08915 -0.08925 2.00515 A20 2.09440 0.03730 0.00000 0.14921 0.14911 2.24351 A21 2.09440 -0.01590 0.00000 -0.06007 -0.06017 2.03422 A22 2.09440 -0.00016 0.00000 -0.00082 -0.00085 2.09354 A23 2.09440 0.00985 0.00000 0.05202 0.05199 2.14639 A24 2.09440 -0.00969 0.00000 -0.05120 -0.05123 2.04317 D1 0.00000 0.00048 0.00000 0.00627 0.00616 0.00616 D2 -3.14159 0.00124 0.00000 0.02531 0.02542 -3.11617 D3 -3.14159 0.00058 0.00000 0.00806 0.00796 -3.13363 D4 0.00000 0.00134 0.00000 0.02711 0.02722 0.02722 D5 -2.61799 0.00192 0.00000 0.02551 0.02545 -2.59255 D6 -0.52360 -0.00099 0.00000 -0.00040 -0.00024 -0.52384 D7 1.57080 -0.00020 0.00000 0.00853 0.00866 1.57946 D8 0.52360 0.00268 0.00000 0.04455 0.04435 0.56794 D9 2.61799 -0.00023 0.00000 0.01865 0.01866 2.63665 D10 -1.57080 0.00056 0.00000 0.02758 0.02756 -1.54324 D11 -1.04720 0.00371 0.00000 0.05397 0.05332 -0.99387 D12 1.04720 -0.00393 0.00000 -0.02496 -0.02512 1.02208 D13 3.14159 0.00150 0.00000 0.03988 0.04079 -3.10080 D14 3.14159 0.00419 0.00000 0.05652 0.05578 -3.08581 D15 -1.04720 -0.00345 0.00000 -0.02241 -0.02266 -1.06986 D16 1.04720 0.00197 0.00000 0.04243 0.04325 1.09045 D17 1.04720 0.00425 0.00000 0.05889 0.05823 1.10543 D18 -3.14159 -0.00339 0.00000 -0.02004 -0.02021 3.12138 D19 -1.04720 0.00204 0.00000 0.04480 0.04570 -1.00150 D20 2.61799 -0.00162 0.00000 -0.02273 -0.02324 2.59476 D21 -0.52360 -0.00274 0.00000 -0.05071 -0.05106 -0.57466 D22 0.52360 -0.00328 0.00000 -0.02990 -0.02959 0.49401 D23 -2.61799 -0.00440 0.00000 -0.05788 -0.05742 -2.67541 D24 -1.57080 0.00512 0.00000 0.04599 0.04595 -1.52485 D25 1.57080 0.00400 0.00000 0.01800 0.01812 1.58892 D26 3.14159 0.00092 0.00000 0.02063 0.02075 -3.12084 D27 0.00000 0.00013 0.00000 0.00621 0.00632 0.00632 D28 0.00000 -0.00020 0.00000 -0.00735 -0.00747 -0.00747 D29 3.14159 -0.00099 0.00000 -0.02178 -0.02190 3.11969 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.837587 0.001800 NO RMS Displacement 0.193860 0.001200 NO Predicted change in Energy=-1.537112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512891 0.366522 1.032354 2 1 0 3.580815 0.463611 1.004877 3 1 0 1.969954 0.978017 1.727282 4 6 0 1.883497 -0.475887 0.242308 5 1 0 2.447547 -1.083240 -0.440215 6 6 0 0.367800 -0.621221 0.226845 7 1 0 0.125943 -1.642192 -0.018747 8 1 0 -0.019977 -0.395986 1.209989 9 6 0 -0.261423 0.347075 -0.814679 10 1 0 0.063658 1.343321 -0.546446 11 1 0 0.152233 0.122546 -1.791606 12 6 0 -1.801923 0.383794 -0.936871 13 1 0 -2.210180 1.335836 -1.218310 14 6 0 -2.663302 -0.600784 -0.769301 15 1 0 -3.712054 -0.424136 -0.907935 16 1 0 -2.368640 -1.591387 -0.509268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072680 0.000000 3 H 1.073141 1.838845 0.000000 4 C 1.315280 2.084479 2.080014 0.000000 5 H 2.067496 2.401112 3.029013 1.073717 0.000000 6 C 2.495174 3.479318 2.715837 1.522728 2.232438 7 H 3.292000 4.173530 3.648903 2.125421 2.424852 8 H 2.651112 3.707651 2.472914 2.136821 3.046993 9 C 3.332975 4.252899 3.440741 2.528867 3.086186 10 H 3.073351 3.943461 2.989524 2.691368 3.403294 11 H 3.688764 4.437546 4.051977 2.737189 2.923806 12 C 4.742969 5.722815 4.655950 3.963815 4.522925 13 H 5.320945 6.264101 5.126214 4.708921 5.305826 14 C 5.565484 6.577966 5.494780 4.659650 5.144107 15 H 6.568090 7.591632 6.418382 5.712787 6.212396 16 H 5.480816 6.473921 5.516103 4.459807 4.843412 6 7 8 9 10 6 C 0.000000 7 H 1.077587 0.000000 8 H 1.080589 1.756165 0.000000 9 C 1.555085 2.177326 2.170188 0.000000 10 H 2.133050 3.032431 2.473307 1.081726 0.000000 11 H 2.161898 2.501604 3.050919 1.084395 1.746013 12 C 2.659320 2.943508 2.896962 1.545774 2.133897 13 H 3.544647 3.970526 3.700382 2.222211 2.371033 14 C 3.190659 3.070464 3.308579 2.582541 3.356415 15 H 4.239313 4.123656 4.256504 3.536993 4.184565 16 H 2.995194 2.542860 3.146592 2.879458 3.811819 11 12 13 14 15 11 H 0.000000 12 C 2.148848 0.000000 13 H 2.716936 1.073436 0.000000 14 C 3.081486 1.318881 2.038976 0.000000 15 H 4.001557 2.074173 2.334408 1.072523 0.000000 16 H 3.307077 2.098894 3.016038 1.065710 1.823780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777628 0.260121 -0.392461 2 1 0 -3.779836 0.421831 -0.045950 3 1 0 -2.517423 0.625385 -1.367401 4 6 0 -1.891667 -0.367631 0.349808 5 1 0 -2.176033 -0.731119 1.319283 6 6 0 -0.451022 -0.589433 -0.090697 7 1 0 -0.103166 -1.515881 0.335781 8 1 0 -0.417418 -0.665181 -1.168104 9 6 0 0.448744 0.589951 0.375957 10 1 0 0.015852 1.491202 -0.036939 11 1 0 0.388650 0.666147 1.456000 12 6 0 1.941009 0.570777 -0.026779 13 1 0 2.382663 1.538577 -0.170196 14 6 0 2.735958 -0.469496 -0.185953 15 1 0 3.764364 -0.321763 -0.452151 16 1 0 2.409992 -1.474924 -0.049572 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1470095 1.4855711 1.4204808 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 213.7303558412 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) = -231.686154617 A.U. after 13 cycles Convg = 0.1880D-08 -V/T = 2.0020 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 0.000561339 -0.002321480 -0.001776912 2 1 0.000194966 0.001837017 0.002034041 3 1 0.002087182 0.001818654 0.001915058 4 6 -0.005401074 0.002551119 0.001153013 5 1 -0.001309403 -0.000839456 -0.002491817 6 6 0.001616065 0.000970059 -0.004054494 7 1 -0.004518252 -0.004050027 0.000237809 8 1 -0.002788833 -0.000322286 0.000846495 9 6 -0.010411077 0.001245244 0.001004000 10 1 0.001237944 0.001795940 -0.002019486 11 1 0.000895420 0.001193185 -0.001682745 12 6 0.008002769 -0.006153857 0.003603818 13 1 0.003404276 0.004082659 -0.000656876 14 6 0.006443256 0.005984511 -0.001170365 15 1 -0.001152135 -0.002195426 0.000430271 16 1 0.001137557 -0.005595856 0.002628189 ------------------------------------------------------------------- Cartesian Forces: Max 0.010411077 RMS 0.003328614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018249185 RMS 0.004196841 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.58D-03 DEPred=-1.54D-02 R= 5.58D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0485D+00 Trust test= 5.58D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01235 0.01241 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03485 Eigenvalues --- 0.04223 0.05296 0.05378 0.08934 0.10036 Eigenvalues --- 0.12515 0.13322 0.15083 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16102 0.21176 0.21982 Eigenvalues --- 0.22028 0.25847 0.28275 0.28519 0.34451 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38521 Eigenvalues --- 0.52775 0.54863 RFO step: Lambda=-3.47051919D-03 EMin= 2.36164465D-03 Quartic linear search produced a step of -0.23826. Iteration 1 RMS(Cart)= 0.10910618 RMS(Int)= 0.00410458 Iteration 2 RMS(Cart)= 0.00609391 RMS(Int)= 0.00013895 Iteration 3 RMS(Cart)= 0.00002361 RMS(Int)= 0.00013822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02707 0.00031 -0.00121 0.00242 0.00122 2.02829 R2 2.02794 0.00122 -0.00141 0.00459 0.00317 2.03111 R3 2.48552 0.00352 0.01797 -0.02275 -0.00477 2.48075 R4 2.02903 0.00137 -0.00167 0.00528 0.00360 2.03264 R5 2.87754 -0.00355 0.00778 -0.02059 -0.01281 2.86472 R6 2.03634 0.00480 -0.00342 0.01483 0.01141 2.04776 R7 2.04202 0.00170 -0.00477 0.01057 0.00580 2.04782 R8 2.93869 -0.00508 -0.00679 -0.00363 -0.01042 2.92827 R9 2.04417 0.00153 -0.00528 0.01097 0.00569 2.04985 R10 2.04921 0.00161 -0.00648 0.01293 0.00645 2.05566 R11 2.92109 -0.01825 -0.00260 -0.04448 -0.04708 2.87401 R12 2.02850 0.00250 -0.00155 0.00738 0.00583 2.03433 R13 2.49232 -0.00261 0.01635 -0.02886 -0.01251 2.47981 R14 2.02677 0.00071 -0.00114 0.00313 0.00200 2.02877 R15 2.01390 0.00616 0.00193 0.00962 0.01155 2.02545 A1 2.05862 -0.00396 0.00852 -0.02938 -0.02086 2.03776 A2 2.11646 0.00157 -0.00526 0.01405 0.00878 2.12525 A3 2.10811 0.00239 -0.00327 0.01532 0.01205 2.12016 A4 2.08602 0.00023 0.00199 0.00061 0.00260 2.08863 A5 2.14545 0.00421 -0.01216 0.03121 0.01904 2.16449 A6 2.05156 -0.00444 0.01021 -0.03172 -0.02152 2.03004 A7 1.89246 0.00268 0.00433 0.01317 0.01752 1.90998 A8 1.90505 0.00188 0.00133 0.01324 0.01457 1.91962 A9 1.92850 -0.00236 -0.00426 0.00029 -0.00392 1.92458 A10 1.90107 -0.00130 0.00228 -0.01491 -0.01282 1.88825 A11 1.92463 -0.00102 -0.00333 -0.00814 -0.01151 1.91311 A12 1.91173 0.00018 -0.00026 -0.00353 -0.00383 1.90791 A13 1.86062 0.00624 0.01192 0.01896 0.03113 1.89175 A14 1.89664 0.00473 0.00334 -0.00283 0.00037 1.89700 A15 2.06119 -0.01699 -0.03587 -0.01382 -0.04964 2.01155 A16 1.87491 -0.00325 0.00851 -0.00462 0.00423 1.87914 A17 1.87258 0.00508 0.00907 0.01271 0.02208 1.89466 A18 1.89006 0.00493 0.00490 -0.00927 -0.00434 1.88572 A19 2.00515 0.00016 0.02126 -0.03422 -0.01316 1.99199 A20 2.24351 -0.00995 -0.03553 0.01524 -0.02049 2.22302 A21 2.03422 0.00980 0.01434 0.01974 0.03387 2.06810 A22 2.09354 0.00293 0.00020 0.01352 0.01361 2.10715 A23 2.14639 -0.00096 -0.01239 0.01146 -0.00105 2.14534 A24 2.04317 -0.00196 0.01221 -0.02466 -0.01257 2.03060 D1 0.00616 -0.00015 -0.00147 -0.00088 -0.00228 0.00388 D2 -3.11617 -0.00005 -0.00606 -0.00695 -0.01307 -3.12925 D3 -3.13363 0.00012 -0.00190 0.00595 0.00412 -3.12952 D4 0.02722 0.00023 -0.00648 -0.00013 -0.00667 0.02054 D5 -2.59255 -0.00003 -0.00606 0.04891 0.04278 -2.54977 D6 -0.52384 0.00102 0.00006 0.04610 0.04615 -0.47770 D7 1.57946 0.00097 -0.00206 0.05038 0.04827 1.62772 D8 0.56794 0.00003 -0.01057 0.04263 0.03209 0.60003 D9 2.63665 0.00107 -0.00445 0.03983 0.03545 2.67210 D10 -1.54324 0.00103 -0.00657 0.04410 0.03758 -1.50566 D11 -0.99387 -0.00053 -0.01271 -0.06594 -0.07865 -1.07252 D12 1.02208 0.00123 0.00598 -0.06291 -0.05695 0.96513 D13 -3.10080 -0.00090 -0.00972 -0.08860 -0.09831 3.08408 D14 -3.08581 -0.00170 -0.01329 -0.07729 -0.09053 3.10684 D15 -1.06986 0.00006 0.00540 -0.07426 -0.06883 -1.13869 D16 1.09045 -0.00207 -0.01031 -0.09995 -0.11019 0.98026 D17 1.10543 0.00043 -0.01387 -0.05161 -0.06552 1.03991 D18 3.12138 0.00219 0.00482 -0.04858 -0.04382 3.07756 D19 -1.00150 0.00006 -0.01089 -0.07427 -0.08518 -1.08668 D20 2.59476 0.00142 0.00554 0.11699 0.12260 2.71736 D21 -0.57466 0.00188 0.01217 0.15199 0.16380 -0.41086 D22 0.49401 0.00057 0.00705 0.09112 0.09834 0.59235 D23 -2.67541 0.00102 0.01368 0.12611 0.13954 -2.53588 D24 -1.52485 -0.00074 -0.01095 0.09462 0.08407 -1.44078 D25 1.58892 -0.00028 -0.00432 0.12962 0.12526 1.71418 D26 -3.12084 -0.00016 -0.00494 -0.01798 -0.02324 3.13911 D27 0.00632 0.00083 -0.00151 0.00837 0.00656 0.01288 D28 -0.00747 0.00016 0.00178 0.01678 0.01887 0.01140 D29 3.11969 0.00116 0.00522 0.04313 0.04866 -3.11483 Item Value Threshold Converged? Maximum Force 0.018249 0.000450 NO RMS Force 0.004197 0.000300 NO Maximum Displacement 0.343234 0.001800 NO RMS Displacement 0.108597 0.001200 NO Predicted change in Energy=-2.045472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510995 0.297286 1.045034 2 1 0 3.582946 0.344334 1.018000 3 1 0 2.018434 0.905040 1.782093 4 6 0 1.832021 -0.470996 0.225242 5 1 0 2.355362 -1.075835 -0.493961 6 6 0 0.319093 -0.565133 0.208493 7 1 0 0.023542 -1.575508 -0.048492 8 1 0 -0.077150 -0.336284 1.190803 9 6 0 -0.269163 0.427797 -0.825537 10 1 0 0.008558 1.433930 -0.530208 11 1 0 0.184195 0.231193 -1.794629 12 6 0 -1.779837 0.371890 -0.992135 13 1 0 -2.215682 1.283350 -1.363860 14 6 0 -2.574027 -0.637472 -0.722916 15 1 0 -3.633166 -0.559253 -0.880011 16 1 0 -2.219282 -1.568448 -0.327636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073324 0.000000 3 H 1.074819 1.829188 0.000000 4 C 1.312754 2.087814 2.086148 0.000000 5 H 2.068379 2.410367 3.036085 1.075625 0.000000 6 C 2.499600 3.483557 2.743244 1.515947 2.213741 7 H 3.300087 4.182410 3.672023 2.136697 2.426005 8 H 2.668549 3.726850 2.506389 2.143687 3.049997 9 C 3.353408 4.271339 3.501513 2.515341 3.042858 10 H 3.167892 4.044802 3.109029 2.743076 3.436237 11 H 3.671792 4.413071 4.075714 2.699681 2.848513 12 C 4.750459 5.727202 4.733651 3.903586 4.409530 13 H 5.395977 6.338699 5.288467 4.689017 5.216984 14 C 5.464143 6.473256 5.453908 4.509986 4.954135 15 H 6.495396 7.516062 6.416505 5.576526 6.023152 16 H 5.266944 6.255823 5.341099 4.233572 4.604096 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.083657 1.755468 0.000000 9 C 1.549572 2.168572 2.164790 0.000000 10 H 2.153686 3.047784 2.470401 1.084736 0.000000 11 H 2.159822 2.517731 3.050104 1.087807 1.753905 12 C 2.593266 2.816912 2.857599 1.520861 2.130648 13 H 3.509169 3.862303 3.704434 2.193331 2.380103 14 C 3.040213 2.842907 3.160289 2.541206 3.316260 15 H 4.099418 3.885320 4.121072 3.506245 4.166208 16 H 2.781622 2.260140 2.900450 2.834759 3.744138 11 12 13 14 15 11 H 0.000000 12 C 2.126314 0.000000 13 H 2.655562 1.076522 0.000000 14 C 3.083980 1.312260 2.056399 0.000000 15 H 4.004195 2.077120 2.374564 1.073580 0.000000 16 H 3.341777 2.097517 3.034225 1.071823 1.822816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780119 0.154501 -0.392205 2 1 0 -3.781485 0.315899 -0.041150 3 1 0 -2.585785 0.385981 -1.423655 4 6 0 -1.838469 -0.311398 0.394915 5 1 0 -2.067877 -0.543840 1.419762 6 6 0 -0.405724 -0.543985 -0.042393 7 1 0 -0.005698 -1.406683 0.477204 8 1 0 -0.371219 -0.744200 -1.106835 9 6 0 0.460798 0.701277 0.273259 10 1 0 0.064805 1.543794 -0.283521 11 1 0 0.366967 0.931928 1.332184 12 6 0 1.940478 0.560697 -0.048926 13 1 0 2.443681 1.496180 -0.223735 14 6 0 2.632763 -0.549980 -0.144654 15 1 0 3.679603 -0.525247 -0.381484 16 1 0 2.198646 -1.520483 -0.008750 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0170940 1.5361605 1.4605047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3721736502 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) = -231.688802123 A.U. after 13 cycles Convg = 0.2343D-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 0.002133106 0.001586428 0.002597597 2 1 -0.000055334 0.000943515 0.000281479 3 1 0.000855799 0.000234317 0.000605306 4 6 -0.003750979 -0.003957469 -0.000693756 5 1 -0.000412118 0.000705642 -0.001502250 6 6 0.001415577 0.001737500 -0.001760815 7 1 -0.000002581 0.000000705 0.000551232 8 1 -0.000874217 -0.000076345 -0.000480506 9 6 -0.003937165 -0.003759765 -0.000785636 10 1 0.001316453 -0.000864899 -0.001060363 11 1 0.001279846 0.002398184 0.000311287 12 6 0.004716693 0.006394645 0.002151480 13 1 0.000136949 -0.000426017 -0.002085014 14 6 -0.002667631 -0.002663235 0.002075518 15 1 -0.000039663 -0.001241807 -0.000074456 16 1 -0.000114733 -0.001011399 -0.000131104 ------------------------------------------------------------------- Cartesian Forces: Max 0.006394645 RMS 0.002006688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005873165 RMS 0.001322992 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= -2.65D-03 DEPred=-2.05D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 4.20D-01 DXNew= 8.4853D-01 1.2600D+00 Trust test= 1.29D+00 RLast= 4.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00249 0.01252 0.01307 Eigenvalues --- 0.02677 0.02682 0.02683 0.02739 0.03793 Eigenvalues --- 0.04213 0.05330 0.05413 0.08833 0.09642 Eigenvalues --- 0.12504 0.13025 0.15398 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16336 0.21461 0.21998 Eigenvalues --- 0.22163 0.24173 0.28184 0.28530 0.30561 Eigenvalues --- 0.37071 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37827 Eigenvalues --- 0.53928 0.56680 RFO step: Lambda=-1.93379922D-03 EMin= 1.92668595D-03 Quartic linear search produced a step of 0.16433. Iteration 1 RMS(Cart)= 0.14266022 RMS(Int)= 0.00868568 Iteration 2 RMS(Cart)= 0.01157162 RMS(Int)= 0.00012092 Iteration 3 RMS(Cart)= 0.00006904 RMS(Int)= 0.00010707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 -0.00002 0.00020 0.00020 0.00040 2.02869 R2 2.03111 0.00016 0.00052 0.00082 0.00135 2.03246 R3 2.48075 0.00531 -0.00078 0.00724 0.00645 2.48720 R4 2.03264 0.00041 0.00059 0.00162 0.00221 2.03485 R5 2.86472 -0.00124 -0.00211 -0.00653 -0.00863 2.85609 R6 2.04776 -0.00013 0.00188 0.00067 0.00255 2.05031 R7 2.04782 -0.00013 0.00095 0.00068 0.00163 2.04945 R8 2.92827 -0.00128 -0.00171 -0.00411 -0.00582 2.92245 R9 2.04985 -0.00075 0.00093 -0.00104 -0.00010 2.04975 R10 2.05566 -0.00018 0.00106 0.00088 0.00193 2.05759 R11 2.87401 -0.00227 -0.00774 -0.00998 -0.01772 2.85629 R12 2.03433 0.00030 0.00096 0.00139 0.00234 2.03668 R13 2.47981 0.00587 -0.00206 0.00834 0.00628 2.48610 R14 2.02877 -0.00004 0.00033 0.00016 0.00049 2.02926 R15 2.02545 0.00079 0.00190 0.00242 0.00432 2.02978 A1 2.03776 -0.00126 -0.00343 -0.01050 -0.01394 2.02382 A2 2.12525 0.00043 0.00144 0.00406 0.00549 2.13074 A3 2.12016 0.00083 0.00198 0.00650 0.00847 2.12863 A4 2.08863 0.00013 0.00043 0.00138 0.00157 2.09019 A5 2.16449 0.00102 0.00313 0.00764 0.01053 2.17502 A6 2.03004 -0.00115 -0.00354 -0.00931 -0.01308 2.01696 A7 1.90998 -0.00020 0.00288 -0.00128 0.00162 1.91160 A8 1.91962 0.00009 0.00239 0.00609 0.00845 1.92808 A9 1.92458 0.00101 -0.00064 0.00706 0.00640 1.93098 A10 1.88825 -0.00010 -0.00211 -0.00635 -0.00852 1.87973 A11 1.91311 -0.00053 -0.00189 -0.00578 -0.00769 1.90542 A12 1.90791 -0.00030 -0.00063 -0.00003 -0.00073 1.90717 A13 1.89175 0.00071 0.00512 -0.00137 0.00383 1.89558 A14 1.89700 0.00073 0.00006 0.00534 0.00531 1.90231 A15 2.01155 -0.00273 -0.00816 -0.00592 -0.01407 1.99749 A16 1.87914 -0.00156 0.00070 -0.02144 -0.02079 1.85835 A17 1.89466 0.00112 0.00363 0.00495 0.00866 1.90332 A18 1.88572 0.00174 -0.00071 0.01688 0.01607 1.90178 A19 1.99199 0.00125 -0.00216 0.00237 -0.00018 1.99182 A20 2.22302 -0.00255 -0.00337 -0.00728 -0.01104 2.21199 A21 2.06810 0.00130 0.00557 0.00554 0.01071 2.07881 A22 2.10715 0.00124 0.00224 0.00888 0.01100 2.11815 A23 2.14534 -0.00014 -0.00017 0.00101 0.00073 2.14607 A24 2.03060 -0.00108 -0.00207 -0.00950 -0.01168 2.01892 D1 0.00388 0.00016 -0.00038 -0.00468 -0.00514 -0.00126 D2 -3.12925 0.00075 -0.00215 0.03897 0.03690 -3.09234 D3 -3.12952 -0.00007 0.00068 -0.01320 -0.01260 3.14107 D4 0.02054 0.00053 -0.00110 0.03045 0.02944 0.04998 D5 -2.54977 0.00041 0.00703 0.13639 0.14347 -2.40629 D6 -0.47770 0.00022 0.00758 0.13151 0.13913 -0.33856 D7 1.62772 0.00056 0.00793 0.13992 0.14793 1.77566 D8 0.60003 0.00098 0.00527 0.17866 0.18387 0.78390 D9 2.67210 0.00079 0.00583 0.17378 0.17953 2.85163 D10 -1.50566 0.00113 0.00617 0.18219 0.18833 -1.31733 D11 -1.07252 0.00046 -0.01292 0.07505 0.06210 -1.01043 D12 0.96513 -0.00060 -0.00936 0.05175 0.04238 1.00751 D13 3.08408 0.00034 -0.01616 0.07371 0.05758 -3.14152 D14 3.10684 0.00041 -0.01488 0.07588 0.06100 -3.11535 D15 -1.13869 -0.00066 -0.01131 0.05258 0.04128 -1.09741 D16 0.98026 0.00029 -0.01811 0.07453 0.05648 1.03674 D17 1.03991 0.00103 -0.01077 0.08703 0.07622 1.11613 D18 3.07756 -0.00004 -0.00720 0.06373 0.05650 3.13406 D19 -1.08668 0.00091 -0.01400 0.08569 0.07171 -1.01497 D20 2.71736 0.00087 0.02015 0.16418 0.18426 2.90162 D21 -0.41086 0.00010 0.02692 0.10693 0.13384 -0.27702 D22 0.59235 0.00097 0.01616 0.16625 0.18241 0.77476 D23 -2.53588 0.00020 0.02293 0.10900 0.13199 -2.40388 D24 -1.44078 0.00128 0.01381 0.17987 0.19366 -1.24712 D25 1.71418 0.00051 0.02058 0.12262 0.14324 1.85743 D26 3.13911 0.00083 -0.00382 0.04593 0.04215 -3.10193 D27 0.01288 0.00000 0.00108 0.01481 0.01593 0.02881 D28 0.01140 0.00003 0.00310 -0.01349 -0.01043 0.00096 D29 -3.11483 -0.00079 0.00800 -0.04461 -0.03665 3.13170 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.512875 0.001800 NO RMS Displacement 0.142980 0.001200 NO Predicted change in Energy=-1.403335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485047 0.231295 1.136190 2 1 0 3.553015 0.338395 1.114968 3 1 0 1.982571 0.688464 1.970027 4 6 0 1.829086 -0.420453 0.199579 5 1 0 2.368101 -0.864226 -0.620187 6 6 0 0.324848 -0.554424 0.139689 7 1 0 0.061932 -1.570392 -0.135738 8 1 0 -0.112916 -0.352354 1.111141 9 6 0 -0.268477 0.423635 -0.900987 10 1 0 0.022036 1.433454 -0.631917 11 1 0 0.179587 0.221939 -1.872641 12 6 0 -1.773033 0.361251 -1.031407 13 1 0 -2.202926 1.188302 -1.572471 14 6 0 -2.561790 -0.596451 -0.593874 15 1 0 -3.621437 -0.570001 -0.765858 16 1 0 -2.198804 -1.452546 -0.056234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073535 0.000000 3 H 1.075532 1.822078 0.000000 4 C 1.316169 2.094211 2.094694 0.000000 5 H 2.073331 2.420967 3.044452 1.076795 0.000000 6 C 2.505360 3.488461 2.764590 1.511379 2.201879 7 H 3.276486 4.170778 3.636692 2.134861 2.460035 8 H 2.662834 3.730442 2.492399 2.146382 3.068379 9 C 3.430595 4.321475 3.657879 2.514657 2.947707 10 H 3.261566 4.088836 3.341979 2.719152 3.283823 11 H 3.790554 4.507704 4.270187 2.725365 2.745541 12 C 4.779812 5.742319 4.818738 3.886084 4.338189 13 H 5.498163 6.409020 5.506135 4.688857 5.100393 14 C 5.398968 6.417548 5.373623 4.465461 4.937228 15 H 6.445852 7.472313 6.361895 5.537385 5.998529 16 H 5.118170 6.136987 5.116010 4.165880 4.639050 6 7 8 9 10 6 C 0.000000 7 H 1.084976 0.000000 8 H 1.084522 1.751826 0.000000 9 C 1.546494 2.161231 2.162179 0.000000 10 H 2.153772 3.044811 2.499114 1.084680 0.000000 11 H 2.161785 2.498625 3.052593 1.088831 1.741260 12 C 2.571193 2.810794 2.802808 1.511486 2.128728 13 H 3.515428 3.847620 3.734105 2.185795 2.428003 14 C 2.978685 2.835907 2.993935 2.528671 3.286049 15 H 4.048880 3.868468 3.984999 3.499702 4.160128 16 H 2.685857 2.265202 2.631372 2.821316 3.686806 11 12 13 14 15 11 H 0.000000 12 C 2.130682 0.000000 13 H 2.588499 1.077762 0.000000 14 C 3.133712 1.315586 2.066828 0.000000 15 H 4.037316 2.086707 2.398838 1.073838 0.000000 16 H 3.429282 2.102879 3.045171 1.074111 1.818333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783182 -0.045203 -0.456989 2 1 0 -3.782616 0.259681 -0.210707 3 1 0 -2.606199 -0.288467 -1.489592 4 6 0 -1.831268 -0.118112 0.449017 5 1 0 -2.047728 0.134269 1.473192 6 6 0 -0.393453 -0.480630 0.156551 7 1 0 -0.026588 -1.155593 0.922715 8 1 0 -0.317577 -0.991712 -0.796983 9 6 0 0.493223 0.786126 0.128711 10 1 0 0.102735 1.465528 -0.621264 11 1 0 0.407724 1.299637 1.085033 12 6 0 1.953494 0.521384 -0.157836 13 1 0 2.520461 1.403474 -0.406906 14 6 0 2.570645 -0.638592 -0.091909 15 1 0 3.624556 -0.722389 -0.280000 16 1 0 2.068481 -1.554270 0.159248 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6246564 1.5481885 1.4749151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6790589373 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) = -231.690136887 A.U. after 13 cycles Convg = 0.4766D-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 0.000096479 -0.000037375 0.001266062 2 1 0.000008899 -0.000808470 -0.000242253 3 1 -0.000339843 -0.000291838 -0.000653685 4 6 -0.000523040 0.001381688 -0.001012996 5 1 0.000174047 0.000311399 0.000066589 6 6 0.000688191 -0.000625148 0.000606468 7 1 0.000525259 0.000035884 0.000131819 8 1 0.000601308 0.000573915 -0.000438265 9 6 0.001361502 -0.001340095 0.002036210 10 1 0.000270562 0.000106398 0.000696820 11 1 -0.000846623 0.000519110 0.000174939 12 6 -0.000059880 0.000778624 -0.004300781 13 1 -0.000653613 -0.000907188 0.000456007 14 6 -0.001368778 -0.001693138 0.001030812 15 1 0.000197937 0.000815091 0.000528447 16 1 -0.000132406 0.001181144 -0.000346192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300781 RMS 0.000989210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003142782 RMS 0.000729957 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= -1.33D-03 DEPred=-1.40D-03 R= 9.51D-01 SS= 1.41D+00 RLast= 6.04D-01 DXNew= 1.4270D+00 1.8110D+00 Trust test= 9.51D-01 RLast= 6.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00233 0.00251 0.01267 0.01638 Eigenvalues --- 0.02678 0.02681 0.02700 0.03011 0.03904 Eigenvalues --- 0.04179 0.05324 0.05425 0.08894 0.09602 Eigenvalues --- 0.12559 0.13022 0.15747 0.15999 0.16000 Eigenvalues --- 0.16006 0.16021 0.16341 0.21542 0.21955 Eigenvalues --- 0.22149 0.25405 0.28121 0.28494 0.32754 Eigenvalues --- 0.37083 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37427 0.38683 Eigenvalues --- 0.54292 0.55279 RFO step: Lambda=-1.16791053D-03 EMin= 1.35258290D-03 Quartic linear search produced a step of 0.28462. Iteration 1 RMS(Cart)= 0.15015319 RMS(Int)= 0.01176872 Iteration 2 RMS(Cart)= 0.01682111 RMS(Int)= 0.00016869 Iteration 3 RMS(Cart)= 0.00022989 RMS(Int)= 0.00010227 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00007 0.00011 0.00010 0.00021 2.02890 R2 2.03246 -0.00047 0.00038 -0.00077 -0.00039 2.03207 R3 2.48720 -0.00042 0.00184 -0.00270 -0.00086 2.48634 R4 2.03485 -0.00009 0.00063 0.00050 0.00112 2.03597 R5 2.85609 -0.00055 -0.00246 -0.00510 -0.00756 2.84853 R6 2.05031 -0.00019 0.00073 0.00118 0.00191 2.05221 R7 2.04945 -0.00053 0.00047 -0.00027 0.00020 2.04965 R8 2.92245 -0.00006 -0.00166 -0.00101 -0.00266 2.91979 R9 2.04975 0.00034 -0.00003 0.00214 0.00211 2.05186 R10 2.05759 -0.00060 0.00055 -0.00019 0.00037 2.05796 R11 2.85629 0.00223 -0.00504 0.00245 -0.00260 2.85370 R12 2.03668 -0.00066 0.00067 -0.00096 -0.00029 2.03639 R13 2.48610 0.00096 0.00179 -0.00049 0.00129 2.48739 R14 2.02926 -0.00026 0.00014 -0.00038 -0.00024 2.02902 R15 2.02978 -0.00116 0.00123 -0.00205 -0.00082 2.02896 A1 2.02382 0.00085 -0.00397 0.00131 -0.00268 2.02114 A2 2.13074 -0.00043 0.00156 -0.00087 0.00067 2.13140 A3 2.12863 -0.00042 0.00241 -0.00045 0.00194 2.13057 A4 2.09019 -0.00010 0.00045 -0.00005 0.00020 2.09039 A5 2.17502 -0.00032 0.00300 0.00312 0.00592 2.18094 A6 2.01696 0.00045 -0.00372 -0.00134 -0.00525 2.01171 A7 1.91160 -0.00022 0.00046 -0.00150 -0.00104 1.91056 A8 1.92808 -0.00034 0.00241 -0.00201 0.00039 1.92847 A9 1.93098 0.00016 0.00182 0.00044 0.00225 1.93324 A10 1.87973 0.00027 -0.00242 0.00263 0.00020 1.87994 A11 1.90542 0.00001 -0.00219 -0.00065 -0.00284 1.90258 A12 1.90717 0.00012 -0.00021 0.00116 0.00092 1.90810 A13 1.89558 -0.00111 0.00109 -0.00237 -0.00132 1.89426 A14 1.90231 -0.00051 0.00151 -0.00131 0.00022 1.90253 A15 1.99749 0.00314 -0.00400 0.01446 0.01044 2.00793 A16 1.85835 0.00048 -0.00592 -0.00401 -0.00994 1.84842 A17 1.90332 -0.00070 0.00247 0.00100 0.00344 1.90676 A18 1.90178 -0.00146 0.00457 -0.00899 -0.00442 1.89736 A19 1.99182 0.00063 -0.00005 0.00175 0.00129 1.99311 A20 2.21199 0.00081 -0.00314 0.00547 0.00192 2.21390 A21 2.07881 -0.00141 0.00305 -0.00532 -0.00268 2.07613 A22 2.11815 -0.00042 0.00313 -0.00036 0.00262 2.12077 A23 2.14607 -0.00011 0.00021 0.00081 0.00087 2.14694 A24 2.01892 0.00053 -0.00332 -0.00012 -0.00360 2.01532 D1 -0.00126 -0.00019 -0.00146 0.00402 0.00256 0.00130 D2 -3.09234 -0.00077 0.01050 -0.03909 -0.02859 -3.12093 D3 3.14107 0.00018 -0.00359 0.01850 0.01491 -3.12721 D4 0.04998 -0.00040 0.00838 -0.02461 -0.01623 0.03375 D5 -2.40629 0.00068 0.04083 0.14307 0.18391 -2.22238 D6 -0.33856 0.00067 0.03960 0.14416 0.18376 -0.15481 D7 1.77566 0.00071 0.04210 0.14457 0.18668 1.96234 D8 0.78390 0.00013 0.05233 0.10156 0.15389 0.93779 D9 2.85163 0.00012 0.05110 0.10265 0.15374 3.00537 D10 -1.31733 0.00016 0.05360 0.10306 0.15666 -1.16067 D11 -1.01043 0.00032 0.01767 0.01175 0.02942 -0.98101 D12 1.00751 0.00000 0.01206 0.00500 0.01705 1.02456 D13 -3.14152 -0.00010 0.01639 0.00236 0.01875 -3.12278 D14 -3.11535 0.00048 0.01736 0.01375 0.03112 -3.08423 D15 -1.09741 0.00017 0.01175 0.00700 0.01875 -1.07866 D16 1.03674 0.00007 0.01608 0.00436 0.02045 1.05719 D17 1.11613 0.00008 0.02169 0.01029 0.03198 1.14811 D18 3.13406 -0.00023 0.01608 0.00354 0.01962 -3.12951 D19 -1.01497 -0.00033 0.02041 0.00090 0.02131 -0.99366 D20 2.90162 0.00005 0.05244 0.13050 0.18293 3.08455 D21 -0.27702 0.00083 0.03809 0.19174 0.22989 -0.04712 D22 0.77476 -0.00015 0.05192 0.12286 0.17473 0.94949 D23 -2.40388 0.00062 0.03757 0.18410 0.22170 -2.18218 D24 -1.24712 0.00047 0.05512 0.13204 0.18711 -1.06001 D25 1.85743 0.00124 0.04077 0.19328 0.23407 2.09150 D26 -3.10193 -0.00114 0.01200 -0.05865 -0.04660 3.13466 D27 0.02881 -0.00017 0.00453 -0.02077 -0.01619 0.01262 D28 0.00096 -0.00030 -0.00297 0.00546 0.00244 0.00340 D29 3.13170 0.00068 -0.01043 0.04334 0.03285 -3.11863 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.527601 0.001800 NO RMS Displacement 0.155628 0.001200 NO Predicted change in Energy=-8.827156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470670 0.158173 1.211304 2 1 0 3.534360 0.303894 1.218456 3 1 0 1.954833 0.430539 2.114663 4 6 0 1.839283 -0.336107 0.168162 5 1 0 2.394949 -0.608891 -0.713650 6 6 0 0.348912 -0.543638 0.079187 7 1 0 0.143120 -1.568877 -0.213899 8 1 0 -0.116020 -0.376820 1.044810 9 6 0 -0.276171 0.412377 -0.961289 10 1 0 -0.016426 1.431950 -0.693029 11 1 0 0.185478 0.232055 -1.931000 12 6 0 -1.774929 0.303263 -1.110478 13 1 0 -2.203189 1.013569 -1.798447 14 6 0 -2.570440 -0.542301 -0.490193 15 1 0 -3.631068 -0.540624 -0.657278 16 1 0 -2.216519 -1.262673 0.222960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073649 0.000000 3 H 1.075327 1.820475 0.000000 4 C 1.315715 2.094278 2.095224 0.000000 5 H 2.073539 2.421666 3.045237 1.077390 0.000000 6 C 2.505211 3.487595 2.769687 1.507379 2.195248 7 H 3.229767 4.130305 3.564011 2.131352 2.498411 8 H 2.646678 3.717364 2.466749 2.143217 3.074248 9 C 3.511398 4.391264 3.799894 2.512178 2.870400 10 H 3.381514 4.187405 3.573769 2.703948 3.159143 11 H 3.886082 4.597743 4.420114 2.732099 2.659115 12 C 4.841160 5.797627 4.932430 3.886676 4.286885 13 H 5.624523 6.521104 5.739469 4.693693 4.995201 14 C 5.366428 6.395632 5.311290 4.463363 4.970861 15 H 6.419589 7.454860 6.311031 5.536056 6.026667 16 H 4.996536 6.042992 4.883205 4.160656 4.750822 6 7 8 9 10 6 C 0.000000 7 H 1.085985 0.000000 8 H 1.084628 1.752855 0.000000 9 C 1.545084 2.158648 2.161692 0.000000 10 H 2.152380 3.043022 2.510310 1.085799 0.000000 11 H 2.160848 2.488691 3.052388 1.089025 1.735824 12 C 2.577450 2.826247 2.803526 1.510112 2.130853 13 H 3.530386 3.832099 3.791248 2.185329 2.485744 14 C 2.974360 2.914379 2.899620 2.529231 3.234471 15 H 4.047546 3.936798 3.908900 3.500852 4.118005 16 H 2.668168 2.419194 2.423277 2.823684 3.597283 11 12 13 14 15 11 H 0.000000 12 C 2.126387 0.000000 13 H 2.516756 1.077609 0.000000 14 C 3.204783 1.316271 2.065704 0.000000 15 H 4.097002 2.088729 2.399296 1.073709 0.000000 16 H 3.555748 2.103620 3.044264 1.073678 1.815798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796214 -0.249336 -0.423158 2 1 0 -3.799178 0.119391 -0.319122 3 1 0 -2.629317 -0.927586 -1.240747 4 6 0 -1.834592 0.095419 0.406018 5 1 0 -2.046297 0.767711 1.220864 6 6 0 -0.401953 -0.362417 0.305409 7 1 0 -0.089598 -0.785408 1.255607 8 1 0 -0.302488 -1.135668 -0.448651 9 6 0 0.527419 0.819943 -0.048961 10 1 0 0.173128 1.273473 -0.969694 11 1 0 0.432684 1.587642 0.717615 12 6 0 1.987017 0.463006 -0.199316 13 1 0 2.614179 1.285884 -0.500614 14 6 0 2.533747 -0.719637 -0.012201 15 1 0 3.586542 -0.879331 -0.149935 16 1 0 1.967798 -1.587976 0.267930 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3946018 1.5491898 1.4624215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5228176232 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) = -231.690827330 A.U. after 13 cycles Convg = 0.4586D-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 0.000625348 -0.000203417 0.001937346 2 1 -0.000065203 -0.000405394 -0.000796896 3 1 -0.000664703 0.000272155 -0.000968818 4 6 0.000911011 -0.000146178 -0.000487777 5 1 0.000199360 0.000683773 0.000265312 6 6 -0.002086111 -0.000412173 0.000104361 7 1 -0.000163212 0.000066782 -0.000051508 8 1 0.001374527 0.000393581 -0.000050874 9 6 0.002939659 -0.000869661 -0.000588758 10 1 -0.001052318 0.000514067 0.000904631 11 1 -0.000681412 -0.000401554 0.000399507 12 6 -0.001345933 0.001382616 -0.000465172 13 1 -0.000063176 -0.001100423 -0.000279613 14 6 -0.000837280 -0.000355675 0.002139615 15 1 0.000307965 0.000493269 -0.000831796 16 1 0.000601476 0.000088234 -0.001229560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939659 RMS 0.000924136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356036 RMS 0.000520688 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= -6.90D-04 DEPred=-8.83D-04 R= 7.82D-01 SS= 1.41D+00 RLast= 6.64D-01 DXNew= 2.4000D+00 1.9911D+00 Trust test= 7.82D-01 RLast= 6.64D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00160 0.00231 0.00316 0.01268 0.01670 Eigenvalues --- 0.02677 0.02682 0.02714 0.03243 0.03907 Eigenvalues --- 0.04156 0.05366 0.05408 0.08912 0.09690 Eigenvalues --- 0.12615 0.13115 0.15734 0.15987 0.16000 Eigenvalues --- 0.16000 0.16020 0.16271 0.21533 0.21845 Eigenvalues --- 0.22195 0.25017 0.28254 0.28473 0.31695 Eigenvalues --- 0.37011 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37326 0.38024 Eigenvalues --- 0.54209 0.55263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.75707762D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01402 -0.01402 Iteration 1 RMS(Cart)= 0.05692393 RMS(Int)= 0.00122980 Iteration 2 RMS(Cart)= 0.00160754 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02890 -0.00012 0.00000 -0.00020 -0.00020 2.02870 R2 2.03207 -0.00043 -0.00001 -0.00108 -0.00108 2.03099 R3 2.48634 -0.00004 -0.00001 -0.00145 -0.00146 2.48488 R4 2.03597 -0.00029 0.00002 -0.00042 -0.00040 2.03557 R5 2.84853 0.00102 -0.00011 0.00156 0.00146 2.84999 R6 2.05221 -0.00002 0.00003 0.00085 0.00087 2.05309 R7 2.04965 -0.00057 0.00000 -0.00111 -0.00111 2.04854 R8 2.91979 -0.00013 -0.00004 -0.00084 -0.00088 2.91891 R9 2.05186 0.00045 0.00003 0.00212 0.00215 2.05401 R10 2.05796 -0.00058 0.00001 -0.00099 -0.00098 2.05698 R11 2.85370 0.00136 -0.00004 0.00315 0.00311 2.85681 R12 2.03639 -0.00052 0.00000 -0.00124 -0.00124 2.03514 R13 2.48739 -0.00015 0.00002 -0.00148 -0.00146 2.48593 R14 2.02902 -0.00017 0.00000 -0.00040 -0.00040 2.02861 R15 2.02896 -0.00068 -0.00001 -0.00177 -0.00178 2.02718 A1 2.02114 0.00121 -0.00004 0.00622 0.00614 2.02729 A2 2.13140 -0.00059 0.00001 -0.00301 -0.00304 2.12836 A3 2.13057 -0.00061 0.00003 -0.00303 -0.00304 2.12753 A4 2.09039 -0.00020 0.00000 -0.00179 -0.00179 2.08860 A5 2.18094 -0.00059 0.00008 -0.00050 -0.00042 2.18052 A6 2.01171 0.00078 -0.00007 0.00235 0.00227 2.01397 A7 1.91056 0.00008 -0.00001 0.00115 0.00114 1.91170 A8 1.92847 -0.00090 0.00001 -0.00910 -0.00909 1.91938 A9 1.93324 0.00038 0.00003 0.00129 0.00132 1.93456 A10 1.87994 0.00025 0.00000 0.00334 0.00333 1.88327 A11 1.90258 -0.00031 -0.00004 -0.00076 -0.00081 1.90177 A12 1.90810 0.00050 0.00001 0.00423 0.00424 1.91233 A13 1.89426 -0.00008 -0.00002 0.00071 0.00070 1.89496 A14 1.90253 -0.00026 0.00000 -0.00031 -0.00029 1.90223 A15 2.00793 0.00109 0.00015 0.00605 0.00621 2.01414 A16 1.84842 0.00066 -0.00014 0.00663 0.00647 1.85489 A17 1.90676 -0.00080 0.00005 -0.00634 -0.00630 1.90046 A18 1.89736 -0.00062 -0.00006 -0.00655 -0.00662 1.89074 A19 1.99311 0.00045 0.00002 0.00122 0.00117 1.99429 A20 2.21390 -0.00004 0.00003 0.00177 0.00173 2.21564 A21 2.07613 -0.00040 -0.00004 -0.00281 -0.00291 2.07322 A22 2.12077 -0.00076 0.00004 -0.00400 -0.00411 2.11667 A23 2.14694 -0.00037 0.00001 -0.00130 -0.00143 2.14551 A24 2.01532 0.00115 -0.00005 0.00581 0.00562 2.02094 D1 0.00130 -0.00008 0.00004 -0.00329 -0.00325 -0.00195 D2 -3.12093 -0.00006 -0.00040 -0.00701 -0.00741 -3.12834 D3 -3.12721 -0.00059 0.00021 -0.01978 -0.01957 3.13641 D4 0.03375 -0.00058 -0.00023 -0.02351 -0.02373 0.01002 D5 -2.22238 0.00009 0.00258 0.06836 0.07094 -2.15144 D6 -0.15481 -0.00010 0.00258 0.06767 0.07024 -0.08456 D7 1.96234 0.00018 0.00262 0.06775 0.07037 2.03271 D8 0.93779 0.00011 0.00216 0.06482 0.06698 1.00477 D9 3.00537 -0.00007 0.00215 0.06413 0.06628 3.07165 D10 -1.16067 0.00021 0.00220 0.06421 0.06641 -1.09426 D11 -0.98101 -0.00027 0.00041 -0.07207 -0.07166 -1.05266 D12 1.02456 0.00034 0.00024 -0.06402 -0.06378 0.96078 D13 -3.12278 0.00008 0.00026 -0.06857 -0.06830 3.09211 D14 -3.08423 -0.00040 0.00044 -0.07381 -0.07337 3.12559 D15 -1.07866 0.00020 0.00026 -0.06576 -0.06549 -1.14415 D16 1.05719 -0.00005 0.00029 -0.07031 -0.07002 0.98717 D17 1.14811 -0.00082 0.00045 -0.07981 -0.07936 1.06875 D18 -3.12951 -0.00022 0.00027 -0.07175 -0.07148 3.08220 D19 -0.99366 -0.00047 0.00030 -0.07630 -0.07601 -1.06966 D20 3.08455 0.00029 0.00256 0.07425 0.07682 -3.12182 D21 -0.04712 -0.00008 0.00322 0.05334 0.05656 0.00943 D22 0.94949 0.00025 0.00245 0.07393 0.07640 1.02589 D23 -2.18218 -0.00012 0.00311 0.05302 0.05614 -2.12605 D24 -1.06001 0.00023 0.00262 0.07304 0.07566 -0.98435 D25 2.09150 -0.00014 0.00328 0.05213 0.05539 2.14690 D26 3.13466 0.00048 -0.00065 0.01716 0.01650 -3.13203 D27 0.01262 -0.00058 -0.00023 -0.01582 -0.01606 -0.00344 D28 0.00340 0.00008 0.00003 -0.00465 -0.00460 -0.00120 D29 -3.11863 -0.00098 0.00046 -0.03763 -0.03716 3.12740 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.159927 0.001800 NO RMS Displacement 0.056899 0.001200 NO Predicted change in Energy=-1.724041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502844 0.116365 1.210308 2 1 0 3.568765 0.243048 1.194280 3 1 0 2.009372 0.370238 2.130705 4 6 0 1.838318 -0.320823 0.163241 5 1 0 2.368901 -0.560256 -0.743106 6 6 0 0.342947 -0.508168 0.105938 7 1 0 0.115655 -1.536797 -0.159823 8 1 0 -0.092430 -0.311392 1.079013 9 6 0 -0.288991 0.432756 -0.943428 10 1 0 -0.071728 1.460092 -0.662698 11 1 0 0.196912 0.269611 -1.903701 12 6 0 -1.781156 0.282608 -1.133998 13 1 0 -2.199373 0.933609 -1.883076 14 6 0 -2.579810 -0.547659 -0.498908 15 1 0 -3.630939 -0.584000 -0.713852 16 1 0 -2.232448 -1.233343 0.249384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073542 0.000000 3 H 1.074755 1.823397 0.000000 4 C 1.314943 2.091755 2.092305 0.000000 5 H 2.071613 2.416285 3.042017 1.077178 0.000000 6 C 2.504961 3.486361 2.765547 1.508150 2.197289 7 H 3.210744 4.114051 3.531213 2.133198 2.524078 8 H 2.633564 3.704732 2.447089 2.136940 3.072491 9 C 3.540201 4.414529 3.838838 2.513572 2.844397 10 H 3.455745 4.264124 3.649912 2.738998 3.169376 11 H 3.877868 4.579037 4.423977 2.704640 2.598692 12 C 4.886314 5.834732 5.003406 3.891986 4.252787 13 H 5.687509 6.574071 5.843061 4.697229 4.939666 14 C 5.403306 6.426280 5.368239 4.473226 4.954749 15 H 6.466545 7.494045 6.388676 5.545388 5.999959 16 H 5.016779 6.060250 4.909570 4.172679 4.755050 6 7 8 9 10 6 C 0.000000 7 H 1.086448 0.000000 8 H 1.084043 1.754888 0.000000 9 C 1.544620 2.157988 2.163945 0.000000 10 H 2.153324 3.044559 2.484378 1.086937 0.000000 11 H 2.159841 2.512135 3.052517 1.088505 1.740546 12 C 2.583522 2.803060 2.846410 1.511760 2.128553 13 H 3.535292 3.798929 3.842292 2.187087 2.508661 14 C 2.984947 2.891177 2.955117 2.531138 3.216887 15 H 4.058273 3.905347 3.976145 3.500730 4.104742 16 H 2.679387 2.402732 2.473450 2.824130 3.571441 11 12 13 14 15 11 H 0.000000 12 C 2.122585 0.000000 13 H 2.486665 1.076952 0.000000 14 C 3.217384 1.315496 2.062719 0.000000 15 H 4.098394 2.085480 2.391569 1.073496 0.000000 16 H 3.577210 2.101313 3.040421 1.072737 1.818034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826401 -0.258485 -0.376884 2 1 0 -3.821874 0.122045 -0.247562 3 1 0 -2.688636 -0.962709 -1.177001 4 6 0 -1.831772 0.117742 0.396577 5 1 0 -2.009447 0.829631 1.185221 6 6 0 -0.407283 -0.359871 0.265311 7 1 0 -0.085043 -0.803561 1.203218 8 1 0 -0.341392 -1.121242 -0.503532 9 6 0 0.535316 0.812461 -0.085402 10 1 0 0.217282 1.241052 -1.032290 11 1 0 0.417067 1.597123 0.659692 12 6 0 2.002623 0.460008 -0.175980 13 1 0 2.644999 1.294218 -0.402414 14 6 0 2.543334 -0.726045 0.001332 15 1 0 3.603942 -0.872345 -0.076781 16 1 0 1.968200 -1.599082 0.241728 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6876160 1.5361839 1.4446942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3030320323 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) = -231.690930069 A.U. after 10 cycles Convg = 0.9637D-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 0.000706453 0.001149944 0.001422734 2 1 -0.000088390 -0.000226900 -0.000222374 3 1 -0.000152188 -0.000263724 -0.000080929 4 6 0.000226275 -0.000506028 -0.001330395 5 1 0.000073683 -0.000166004 0.000185876 6 6 -0.001704675 0.000037429 -0.000195426 7 1 0.000258431 0.000281146 -0.000002265 8 1 0.000058961 -0.000192867 -0.000013454 9 6 0.001353003 0.000353043 -0.000292141 10 1 -0.000143653 -0.000152884 0.000035625 11 1 -0.000220794 -0.000084265 0.000401439 12 6 0.000079329 0.000107887 -0.001143091 13 1 -0.000001100 0.000473002 0.000458459 14 6 -0.000701149 -0.001729638 0.000326376 15 1 0.000000599 0.000428222 0.000045013 16 1 0.000255216 0.000491637 0.000404553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729638 RMS 0.000606177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001346029 RMS 0.000354132 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= -1.03D-04 DEPred=-1.72D-04 R= 5.96D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 3.3485D+00 9.6793D-01 Trust test= 5.96D-01 RLast= 3.23D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00237 0.00329 0.01283 0.01696 Eigenvalues --- 0.02676 0.02682 0.02687 0.03695 0.04078 Eigenvalues --- 0.04145 0.05179 0.05372 0.08826 0.09708 Eigenvalues --- 0.12489 0.13123 0.14709 0.15980 0.16000 Eigenvalues --- 0.16001 0.16021 0.16280 0.21447 0.21818 Eigenvalues --- 0.22144 0.25552 0.27911 0.28425 0.31948 Eigenvalues --- 0.36801 0.37210 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37404 0.38002 Eigenvalues --- 0.54319 0.55991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.02339352D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71412 0.27038 0.01550 Iteration 1 RMS(Cart)= 0.02135006 RMS(Int)= 0.00017852 Iteration 2 RMS(Cart)= 0.00023720 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02870 -0.00011 0.00005 -0.00037 -0.00031 2.02839 R2 2.03099 -0.00006 0.00032 -0.00061 -0.00029 2.03070 R3 2.48488 0.00135 0.00043 0.00198 0.00241 2.48729 R4 2.03557 -0.00008 0.00010 -0.00052 -0.00042 2.03515 R5 2.84999 0.00076 -0.00030 0.00348 0.00318 2.85317 R6 2.05309 -0.00032 -0.00028 -0.00072 -0.00100 2.05209 R7 2.04854 -0.00007 0.00031 -0.00083 -0.00052 2.04803 R8 2.91891 -0.00048 0.00029 -0.00139 -0.00110 2.91781 R9 2.05401 -0.00016 -0.00065 0.00009 -0.00056 2.05345 R10 2.05698 -0.00044 0.00028 -0.00157 -0.00130 2.05568 R11 2.85681 0.00037 -0.00085 0.00301 0.00216 2.85897 R12 2.03514 -0.00003 0.00036 -0.00067 -0.00031 2.03484 R13 2.48593 0.00116 0.00040 0.00163 0.00203 2.48795 R14 2.02861 -0.00002 0.00012 -0.00025 -0.00013 2.02848 R15 2.02718 0.00005 0.00052 -0.00065 -0.00013 2.02705 A1 2.02729 0.00035 -0.00171 0.00467 0.00296 2.03025 A2 2.12836 -0.00022 0.00086 -0.00251 -0.00164 2.12672 A3 2.12753 -0.00012 0.00084 -0.00216 -0.00132 2.12621 A4 2.08860 0.00008 0.00051 -0.00051 0.00000 2.08860 A5 2.18052 -0.00037 0.00003 -0.00249 -0.00246 2.17806 A6 2.01397 0.00029 -0.00057 0.00302 0.00245 2.01643 A7 1.91170 -0.00012 -0.00031 -0.00033 -0.00064 1.91106 A8 1.91938 -0.00013 0.00259 -0.00453 -0.00194 1.91744 A9 1.93456 0.00019 -0.00041 0.00094 0.00053 1.93509 A10 1.88327 0.00001 -0.00096 0.00134 0.00039 1.88366 A11 1.90177 0.00003 0.00027 0.00060 0.00088 1.90265 A12 1.91233 0.00002 -0.00123 0.00203 0.00080 1.91314 A13 1.89496 0.00030 -0.00018 0.00030 0.00010 1.89506 A14 1.90223 0.00023 0.00008 0.00138 0.00145 1.90369 A15 2.01414 -0.00100 -0.00194 -0.00228 -0.00422 2.00991 A16 1.85489 -0.00004 -0.00170 0.00464 0.00295 1.85784 A17 1.90046 0.00017 0.00175 -0.00368 -0.00194 1.89852 A18 1.89074 0.00041 0.00196 0.00025 0.00222 1.89296 A19 1.99429 0.00020 -0.00036 0.00173 0.00137 1.99565 A20 2.21564 -0.00060 -0.00053 -0.00212 -0.00265 2.21298 A21 2.07322 0.00041 0.00087 0.00046 0.00133 2.07455 A22 2.11667 -0.00013 0.00113 -0.00260 -0.00145 2.11521 A23 2.14551 -0.00029 0.00040 -0.00222 -0.00181 2.14370 A24 2.02094 0.00043 -0.00155 0.00488 0.00334 2.02427 D1 -0.00195 -0.00009 0.00089 -0.00334 -0.00244 -0.00440 D2 -3.12834 -0.00014 0.00256 -0.00438 -0.00182 -3.13016 D3 3.13641 0.00020 0.00536 -0.00284 0.00252 3.13893 D4 0.01002 0.00015 0.00704 -0.00389 0.00315 0.01316 D5 -2.15144 0.00002 -0.02313 -0.00354 -0.02667 -2.17811 D6 -0.08456 -0.00012 -0.02293 -0.00482 -0.02775 -0.11231 D7 2.03271 -0.00006 -0.02301 -0.00468 -0.02769 2.00502 D8 1.00477 -0.00003 -0.02153 -0.00452 -0.02605 0.97872 D9 3.07165 -0.00016 -0.02133 -0.00580 -0.02713 3.04453 D10 -1.09426 -0.00011 -0.02141 -0.00565 -0.02707 -1.12133 D11 -1.05266 -0.00008 0.02003 -0.00262 0.01741 -1.03525 D12 0.96078 0.00015 0.01797 0.00378 0.02175 0.98253 D13 3.09211 0.00017 0.01924 0.00358 0.02281 3.11492 D14 3.12559 -0.00007 0.02049 -0.00319 0.01730 -3.14030 D15 -1.14415 0.00017 0.01843 0.00321 0.02164 -1.12251 D16 0.98717 0.00018 0.01970 0.00300 0.02270 1.00987 D17 1.06875 -0.00011 0.02219 -0.00634 0.01586 1.08461 D18 3.08220 0.00012 0.02013 0.00006 0.02019 3.10239 D19 -1.06966 0.00014 0.02140 -0.00014 0.02126 -1.04841 D20 -3.12182 -0.00023 -0.02480 -0.00239 -0.02718 3.13418 D21 0.00943 0.00014 -0.01973 0.00581 -0.01392 -0.00449 D22 1.02589 -0.00005 -0.02455 0.00170 -0.02286 1.00303 D23 -2.12605 0.00032 -0.01948 0.00990 -0.00959 -2.13564 D24 -0.98435 -0.00031 -0.02453 -0.00198 -0.02651 -1.01086 D25 2.14690 0.00007 -0.01946 0.00622 -0.01324 2.13366 D26 -3.13203 -0.00048 -0.00399 -0.00783 -0.01182 3.13933 D27 -0.00344 0.00030 0.00484 -0.00233 0.00252 -0.00092 D28 -0.00120 -0.00009 0.00128 0.00070 0.00198 0.00078 D29 3.12740 0.00069 0.01011 0.00621 0.01632 -3.13947 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.053449 0.001800 NO RMS Displacement 0.021366 0.001200 NO Predicted change in Energy=-4.014539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.489800 0.130729 1.212528 2 1 0 3.555492 0.258838 1.207495 3 1 0 1.982207 0.396173 2.121735 4 6 0 1.840380 -0.328032 0.163612 5 1 0 2.383823 -0.581135 -0.731064 6 6 0 0.344571 -0.520808 0.092935 7 1 0 0.124138 -1.547710 -0.182934 8 1 0 -0.097030 -0.334401 1.064942 9 6 0 -0.283451 0.426679 -0.952011 10 1 0 -0.057631 1.451518 -0.670059 11 1 0 0.193775 0.259976 -1.915242 12 6 0 -1.779671 0.288546 -1.128424 13 1 0 -2.204827 0.960192 -1.854792 14 6 0 -2.574809 -0.546677 -0.493197 15 1 0 -3.630113 -0.566944 -0.688553 16 1 0 -2.219813 -1.241054 0.243308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074602 1.824808 0.000000 4 C 1.316219 2.091821 2.092567 0.000000 5 H 2.072566 2.415859 3.042185 1.076956 0.000000 6 C 2.505991 3.487134 2.763826 1.509835 2.200264 7 H 3.218824 4.119599 3.541553 2.133822 2.518112 8 H 2.632454 3.703130 2.444131 2.136819 3.072645 9 C 3.530402 4.407847 3.818645 2.514928 2.859870 10 H 3.431912 4.242917 3.615080 2.732077 3.177435 11 H 3.882188 4.588315 4.417491 2.716376 2.627938 12 C 4.871688 5.824205 4.972609 3.892852 4.271876 13 H 5.668860 6.561308 5.801908 4.700763 4.969321 14 C 5.386894 6.412627 5.337904 4.469127 4.964453 15 H 6.446254 7.477288 6.350074 5.541621 6.014103 16 H 5.000163 6.044293 4.885281 4.162347 4.751669 6 7 8 9 10 6 C 0.000000 7 H 1.085920 0.000000 8 H 1.083769 1.754488 0.000000 9 C 1.544039 2.157735 2.163814 0.000000 10 H 2.152672 3.043961 2.490238 1.086640 0.000000 11 H 2.159894 2.504689 3.052761 1.087819 1.741682 12 C 2.580538 2.808964 2.833760 1.512903 2.127915 13 H 3.533615 3.809036 3.826698 2.188911 2.501089 14 C 2.977751 2.895280 2.934662 2.531452 3.218733 15 H 4.051045 3.913049 3.951138 3.500977 4.103311 16 H 2.667852 2.402047 2.450165 2.821279 3.572004 11 12 13 14 15 11 H 0.000000 12 C 2.124709 0.000000 13 H 2.499449 1.076790 0.000000 14 C 3.215269 1.316569 2.064336 0.000000 15 H 4.100083 2.085542 2.392425 1.073425 0.000000 16 H 3.569010 2.101201 3.041008 1.072669 1.819817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814857 -0.257837 -0.394903 2 1 0 -3.814308 0.114008 -0.272567 3 1 0 -2.659294 -0.949666 -1.202333 4 6 0 -1.833987 0.111564 0.401255 5 1 0 -2.028411 0.809120 1.198406 6 6 0 -0.403924 -0.357655 0.281433 7 1 0 -0.084637 -0.791491 1.224336 8 1 0 -0.330766 -1.124888 -0.480509 9 6 0 0.532568 0.817241 -0.074456 10 1 0 0.206149 1.246688 -1.017755 11 1 0 0.422640 1.598793 0.674171 12 6 0 1.998872 0.460842 -0.183120 13 1 0 2.638952 1.288129 -0.438794 14 6 0 2.537188 -0.726953 -0.002252 15 1 0 3.594785 -0.879450 -0.104604 16 1 0 1.959733 -1.594461 0.251904 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5540605 1.5412992 1.4512472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3483081166 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) = -231.690969016 A.U. after 10 cycles Convg = 0.7490D-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 -0.000185231 0.000015306 -0.000175416 2 1 -0.000017824 0.000049820 -0.000034298 3 1 0.000003443 -0.000102635 0.000039097 4 6 0.000161571 -0.000003285 0.000078599 5 1 -0.000009074 -0.000103312 0.000022675 6 6 -0.000014045 0.000169907 -0.000147491 7 1 0.000077367 0.000008641 -0.000001632 8 1 -0.000077504 0.000004683 0.000023432 9 6 0.000145089 0.000059051 0.000106631 10 1 0.000021938 -0.000051405 -0.000051938 11 1 0.000026211 0.000023223 0.000073026 12 6 -0.000238090 -0.000173817 0.000220170 13 1 0.000048715 -0.000009715 -0.000075491 14 6 0.000035490 0.000129729 -0.000017121 15 1 0.000011891 -0.000025720 -0.000031726 16 1 0.000010055 0.000009527 -0.000028517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238090 RMS 0.000091448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000247529 RMS 0.000061162 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= -3.89D-05 DEPred=-4.01D-05 R= 9.70D-01 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.3485D+00 3.1575D-01 Trust test= 9.70D-01 RLast= 1.05D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00226 0.00328 0.01288 0.01710 Eigenvalues --- 0.02681 0.02682 0.02765 0.03810 0.04076 Eigenvalues --- 0.04188 0.05218 0.05373 0.08816 0.09692 Eigenvalues --- 0.12652 0.13037 0.14456 0.15975 0.16000 Eigenvalues --- 0.16001 0.16022 0.16283 0.21276 0.21901 Eigenvalues --- 0.22013 0.25315 0.27726 0.28431 0.31987 Eigenvalues --- 0.36788 0.37210 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37247 0.37370 0.38002 Eigenvalues --- 0.54406 0.57256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.69427541D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92512 0.04819 0.03034 -0.00365 Iteration 1 RMS(Cart)= 0.00420052 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02839 -0.00001 0.00003 -0.00006 -0.00003 2.02836 R2 2.03070 0.00001 0.00005 -0.00003 0.00002 2.03072 R3 2.48729 -0.00025 -0.00014 -0.00035 -0.00049 2.48680 R4 2.03515 0.00000 0.00005 -0.00003 0.00001 2.03517 R5 2.85317 -0.00007 -0.00030 0.00013 -0.00018 2.85300 R6 2.05209 -0.00002 0.00006 -0.00006 -0.00001 2.05209 R7 2.04803 0.00005 0.00007 0.00010 0.00017 2.04820 R8 2.91781 -0.00018 0.00010 -0.00078 -0.00068 2.91713 R9 2.05345 -0.00006 -0.00001 -0.00006 -0.00007 2.05338 R10 2.05568 -0.00006 0.00012 -0.00026 -0.00013 2.05555 R11 2.85897 0.00013 -0.00025 0.00057 0.00031 2.85928 R12 2.03484 0.00003 0.00006 0.00003 0.00008 2.03492 R13 2.48795 -0.00014 -0.00011 -0.00026 -0.00037 2.48759 R14 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02705 -0.00002 0.00005 -0.00008 -0.00003 2.02702 A1 2.03025 0.00001 -0.00040 0.00052 0.00012 2.03037 A2 2.12672 -0.00002 0.00021 -0.00033 -0.00012 2.12660 A3 2.12621 0.00000 0.00019 -0.00019 0.00000 2.12621 A4 2.08860 0.00008 0.00005 0.00032 0.00037 2.08897 A5 2.17806 -0.00011 0.00022 -0.00061 -0.00040 2.17766 A6 2.01643 0.00003 -0.00026 0.00030 0.00003 2.01646 A7 1.91106 -0.00008 0.00001 -0.00071 -0.00070 1.91036 A8 1.91744 0.00006 0.00039 0.00009 0.00048 1.91791 A9 1.93509 0.00003 -0.00007 0.00024 0.00017 1.93526 A10 1.88366 0.00001 -0.00012 0.00015 0.00003 1.88369 A11 1.90265 0.00004 -0.00005 0.00023 0.00017 1.90283 A12 1.91314 -0.00006 -0.00017 0.00001 -0.00016 1.91298 A13 1.89506 0.00005 -0.00003 0.00064 0.00061 1.89568 A14 1.90369 -0.00004 -0.00010 -0.00049 -0.00059 1.90310 A15 2.00991 -0.00006 0.00019 -0.00057 -0.00038 2.00953 A16 1.85784 -0.00003 -0.00043 0.00031 -0.00012 1.85772 A17 1.89852 0.00003 0.00033 0.00004 0.00036 1.89889 A18 1.89296 0.00006 -0.00001 0.00014 0.00013 1.89309 A19 1.99565 -0.00009 -0.00013 -0.00052 -0.00065 1.99500 A20 2.21298 0.00008 0.00016 0.00021 0.00037 2.21335 A21 2.07455 0.00002 -0.00003 0.00032 0.00028 2.07483 A22 2.11521 0.00001 0.00023 -0.00024 -0.00001 2.11520 A23 2.14370 -0.00002 0.00018 -0.00032 -0.00014 2.14355 A24 2.02427 0.00001 -0.00041 0.00056 0.00015 2.02443 D1 -0.00440 0.00005 0.00028 0.00139 0.00167 -0.00273 D2 -3.13016 0.00005 0.00023 0.00122 0.00145 -3.12871 D3 3.13893 0.00009 0.00039 0.00294 0.00333 -3.14093 D4 0.01316 0.00009 0.00034 0.00278 0.00311 0.01628 D5 -2.17811 0.00000 0.00078 -0.00679 -0.00602 -2.18413 D6 -0.11231 -0.00001 0.00087 -0.00699 -0.00611 -0.11842 D7 2.00502 -0.00002 0.00088 -0.00676 -0.00589 1.99914 D8 0.97872 0.00000 0.00073 -0.00696 -0.00623 0.97249 D9 3.04453 -0.00001 0.00082 -0.00715 -0.00633 3.03820 D10 -1.12133 -0.00003 0.00083 -0.00693 -0.00610 -1.12743 D11 -1.03525 -0.00001 0.00072 -0.00119 -0.00047 -1.03573 D12 0.98253 -0.00004 0.00014 -0.00073 -0.00060 0.98193 D13 3.11492 -0.00004 0.00018 -0.00134 -0.00115 3.11376 D14 -3.14030 0.00004 0.00078 -0.00060 0.00018 -3.14012 D15 -1.12251 0.00001 0.00020 -0.00014 0.00005 -1.12246 D16 1.00987 0.00001 0.00024 -0.00075 -0.00050 1.00937 D17 1.08461 0.00004 0.00105 -0.00092 0.00013 1.08473 D18 3.10239 0.00001 0.00047 -0.00046 0.00001 3.10240 D19 -1.04841 0.00001 0.00051 -0.00107 -0.00055 -1.04896 D20 3.13418 0.00007 0.00065 0.00963 0.01029 -3.13871 D21 -0.00449 0.00004 0.00037 0.00846 0.00884 0.00435 D22 1.00303 0.00003 0.00031 0.00916 0.00947 1.01250 D23 -2.13564 -0.00001 0.00003 0.00799 0.00802 -2.12762 D24 -1.01086 0.00002 0.00065 0.00870 0.00935 -1.00151 D25 2.13366 -0.00001 0.00037 0.00753 0.00790 2.14156 D26 3.13933 0.00005 0.00027 0.00148 0.00175 3.14108 D27 -0.00092 0.00000 0.00018 0.00057 0.00075 -0.00017 D28 0.00078 0.00002 -0.00002 0.00026 0.00024 0.00103 D29 -3.13947 -0.00003 -0.00011 -0.00065 -0.00076 -3.14023 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013128 0.001800 NO RMS Displacement 0.004200 0.001200 NO Predicted change in Energy=-1.773156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488298 0.131950 1.211487 2 1 0 3.553788 0.261616 1.207126 3 1 0 1.979616 0.396674 2.120306 4 6 0 1.840691 -0.329387 0.162907 5 1 0 2.385210 -0.584675 -0.730501 6 6 0 0.345094 -0.522643 0.091075 7 1 0 0.126005 -1.548805 -0.188584 8 1 0 -0.097398 -0.340134 1.063517 9 6 0 -0.283144 0.427831 -0.950492 10 1 0 -0.058761 1.452034 -0.665243 11 1 0 0.195149 0.264724 -1.913731 12 6 0 -1.779179 0.287874 -1.128441 13 1 0 -2.202856 0.955016 -1.859872 14 6 0 -2.574990 -0.544445 -0.490653 15 1 0 -3.629708 -0.567142 -0.688876 16 1 0 -2.220975 -1.234601 0.250255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073360 0.000000 3 H 1.074611 1.824872 0.000000 4 C 1.315958 2.091502 2.092338 0.000000 5 H 2.072557 2.415819 3.042146 1.076963 0.000000 6 C 2.505422 3.486596 2.763075 1.509741 2.200206 7 H 3.219559 4.120113 3.542843 2.133231 2.515398 8 H 2.632600 3.703227 2.444110 2.137148 3.072725 9 C 3.527406 4.405110 3.814558 2.514699 2.862459 10 H 3.428155 4.239502 3.609439 2.732620 3.182049 11 H 3.878550 4.584781 4.413070 2.715364 2.630185 12 C 4.869388 5.822036 4.969380 3.892563 4.273386 13 H 5.667240 6.559438 5.800572 4.700170 4.969554 14 C 5.384392 6.410469 5.333596 4.468963 4.966158 15 H 6.444386 7.475580 6.347044 5.541420 6.015088 16 H 4.996868 6.041702 4.878844 4.162232 4.754075 6 7 8 9 10 6 C 0.000000 7 H 1.085918 0.000000 8 H 1.083860 1.754580 0.000000 9 C 1.543679 2.157543 2.163447 0.000000 10 H 2.152781 3.044072 2.490376 1.086604 0.000000 11 H 2.159092 2.503957 3.052121 1.087749 1.741522 12 C 2.580057 2.808282 2.833278 1.513068 2.128299 13 H 3.532947 3.806036 3.828390 2.188650 2.504258 14 C 2.977545 2.897475 2.931834 2.531665 3.216803 15 H 4.050847 3.913993 3.949637 3.501129 4.102353 16 H 2.667758 2.408240 2.443573 2.821464 3.568097 11 12 13 14 15 11 H 0.000000 12 C 2.124897 0.000000 13 H 2.495963 1.076834 0.000000 14 C 3.217698 1.316375 2.064371 0.000000 15 H 4.101440 2.085361 2.392510 1.073424 0.000000 16 H 3.573299 2.100933 3.040951 1.072654 1.819889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812873 -0.258021 -0.396333 2 1 0 -3.812547 0.113982 -0.276465 3 1 0 -2.655642 -0.951126 -1.202356 4 6 0 -1.834180 0.111336 0.402092 5 1 0 -2.030517 0.807805 1.199734 6 6 0 -0.403727 -0.356924 0.284382 7 1 0 -0.084621 -0.785878 1.229574 8 1 0 -0.329316 -1.127799 -0.473883 9 6 0 0.531538 0.816870 -0.076773 10 1 0 0.205559 1.241847 -1.022204 11 1 0 0.420048 1.601584 0.668205 12 6 0 1.998375 0.460975 -0.182139 13 1 0 2.638753 1.289919 -0.431815 14 6 0 2.536663 -0.726973 -0.003617 15 1 0 3.594827 -0.878282 -0.101764 16 1 0 1.958687 -1.595634 0.245295 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5448195 1.5421683 1.4522415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3747174395 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) = -231.690970383 A.U. after 9 cycles Convg = 0.3321D-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 0.000060595 -0.000008743 0.000101562 2 1 0.000007248 0.000019373 0.000013822 3 1 0.000001200 0.000033502 -0.000013369 4 6 -0.000021765 -0.000043638 -0.000084984 5 1 -0.000021438 0.000029979 -0.000004902 6 6 0.000002603 -0.000016919 0.000046285 7 1 -0.000054826 0.000028829 -0.000009156 8 1 0.000033914 -0.000010483 0.000004693 9 6 0.000040922 -0.000017949 0.000023022 10 1 0.000022767 -0.000032952 -0.000007399 11 1 -0.000033296 0.000040888 0.000000677 12 6 0.000031044 0.000028538 -0.000126745 13 1 -0.000009986 0.000001358 0.000000695 14 6 -0.000054659 -0.000052053 0.000046660 15 1 0.000001702 0.000013205 0.000027222 16 1 -0.000006026 -0.000012937 -0.000018081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126745 RMS 0.000037870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130736 RMS 0.000029180 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= -1.37D-06 DEPred=-1.77D-06 R= 7.71D-01 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.3485D+00 8.2079D-02 Trust test= 7.71D-01 RLast= 2.74D-02 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00215 0.00343 0.01314 0.01715 Eigenvalues --- 0.02621 0.02682 0.03065 0.03802 0.04077 Eigenvalues --- 0.04195 0.05254 0.05367 0.08847 0.09721 Eigenvalues --- 0.12815 0.13740 0.14575 0.15959 0.15998 Eigenvalues --- 0.16020 0.16038 0.16281 0.20975 0.21915 Eigenvalues --- 0.22372 0.25241 0.27463 0.28563 0.32013 Eigenvalues --- 0.36738 0.37158 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37262 0.37328 0.37983 Eigenvalues --- 0.54433 0.59151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22975079D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83036 0.17289 0.00115 -0.00612 0.00173 Iteration 1 RMS(Cart)= 0.00108004 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02836 0.00001 0.00000 0.00001 0.00002 2.02837 R2 2.03072 0.00000 -0.00001 0.00000 -0.00001 2.03071 R3 2.48680 0.00013 0.00009 0.00009 0.00018 2.48698 R4 2.03517 -0.00001 -0.00001 -0.00003 -0.00003 2.03513 R5 2.85300 0.00003 0.00006 0.00002 0.00008 2.85308 R6 2.05209 -0.00001 0.00000 -0.00004 -0.00005 2.05204 R7 2.04820 -0.00001 -0.00004 0.00002 -0.00002 2.04818 R8 2.91713 0.00002 0.00011 -0.00012 0.00000 2.91713 R9 2.05338 -0.00003 0.00002 -0.00010 -0.00008 2.05330 R10 2.05555 -0.00002 0.00001 -0.00008 -0.00007 2.05548 R11 2.85928 0.00005 -0.00003 0.00023 0.00020 2.85948 R12 2.03492 0.00000 -0.00002 0.00003 0.00001 2.03493 R13 2.48759 0.00010 0.00006 0.00008 0.00014 2.48773 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02846 R15 2.02702 -0.00001 0.00000 -0.00002 -0.00002 2.02700 A1 2.03037 -0.00002 0.00002 -0.00008 -0.00006 2.03031 A2 2.12660 0.00002 0.00000 0.00011 0.00011 2.12670 A3 2.12621 -0.00001 -0.00002 -0.00002 -0.00004 2.12617 A4 2.08897 0.00001 -0.00007 0.00018 0.00011 2.08908 A5 2.17766 0.00000 0.00005 -0.00013 -0.00008 2.17758 A6 2.01646 -0.00001 0.00002 -0.00006 -0.00004 2.01642 A7 1.91036 0.00006 0.00012 0.00019 0.00031 1.91068 A8 1.91791 -0.00002 -0.00013 0.00002 -0.00011 1.91781 A9 1.93526 -0.00003 -0.00002 -0.00008 -0.00011 1.93516 A10 1.88369 -0.00001 0.00001 -0.00004 -0.00003 1.88366 A11 1.90283 -0.00004 -0.00003 -0.00022 -0.00024 1.90258 A12 1.91298 0.00004 0.00005 0.00013 0.00018 1.91315 A13 1.89568 -0.00004 -0.00010 -0.00010 -0.00019 1.89548 A14 1.90310 0.00004 0.00010 0.00016 0.00026 1.90336 A15 2.00953 0.00004 0.00006 0.00011 0.00017 2.00970 A16 1.85772 -0.00001 0.00007 -0.00034 -0.00027 1.85745 A17 1.89889 0.00002 -0.00010 0.00028 0.00018 1.89907 A18 1.89309 -0.00005 -0.00004 -0.00015 -0.00019 1.89290 A19 1.99500 0.00001 0.00012 -0.00010 0.00002 1.99502 A20 2.21335 -0.00001 -0.00007 0.00006 -0.00001 2.21334 A21 2.07483 0.00000 -0.00005 0.00004 -0.00001 2.07482 A22 2.11520 0.00001 -0.00003 0.00006 0.00003 2.11524 A23 2.14355 0.00000 0.00001 0.00000 0.00001 2.14356 A24 2.02443 -0.00001 0.00002 -0.00005 -0.00004 2.02439 D1 -0.00273 0.00000 -0.00031 0.00028 -0.00003 -0.00275 D2 -3.12871 0.00002 -0.00024 0.00126 0.00103 -3.12768 D3 -3.14093 -0.00004 -0.00067 -0.00042 -0.00109 3.14117 D4 0.01628 -0.00002 -0.00059 0.00056 -0.00004 0.01624 D5 -2.18413 -0.00002 0.00093 -0.00195 -0.00102 -2.18515 D6 -0.11842 -0.00001 0.00094 -0.00188 -0.00094 -0.11936 D7 1.99914 0.00001 0.00090 -0.00175 -0.00086 1.99828 D8 0.97249 -0.00001 0.00100 -0.00101 -0.00001 0.97249 D9 3.03820 0.00001 0.00101 -0.00093 0.00008 3.03828 D10 -1.12743 0.00002 0.00097 -0.00081 0.00016 -1.12727 D11 -1.03573 0.00002 -0.00023 -0.00075 -0.00098 -1.03671 D12 0.98193 0.00001 -0.00014 -0.00113 -0.00127 0.98067 D13 3.11376 0.00000 -0.00006 -0.00113 -0.00119 3.11257 D14 -3.14012 -0.00001 -0.00035 -0.00080 -0.00115 -3.14127 D15 -1.12246 -0.00002 -0.00026 -0.00117 -0.00143 -1.12389 D16 1.00937 -0.00002 -0.00018 -0.00117 -0.00135 1.00802 D17 1.08473 0.00000 -0.00037 -0.00069 -0.00107 1.08367 D18 3.10240 -0.00001 -0.00028 -0.00107 -0.00135 3.10105 D19 -1.04896 -0.00002 -0.00021 -0.00107 -0.00127 -1.05023 D20 -3.13871 -0.00003 -0.00181 0.00067 -0.00114 -3.13986 D21 0.00435 -0.00001 -0.00169 0.00140 -0.00029 0.00406 D22 1.01250 -0.00002 -0.00165 0.00050 -0.00115 1.01135 D23 -2.12762 0.00000 -0.00153 0.00123 -0.00029 -2.12791 D24 -1.00151 0.00001 -0.00166 0.00084 -0.00082 -1.00233 D25 2.14156 0.00002 -0.00154 0.00157 0.00003 2.14159 D26 3.14108 -0.00003 -0.00018 -0.00096 -0.00115 3.13994 D27 -0.00017 -0.00003 -0.00016 -0.00075 -0.00092 -0.00109 D28 0.00103 -0.00002 -0.00006 -0.00020 -0.00026 0.00077 D29 -3.14023 -0.00001 -0.00004 0.00001 -0.00003 -3.14026 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003261 0.001800 NO RMS Displacement 0.001080 0.001200 YES Predicted change in Energy=-2.041138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488771 0.132092 1.211047 2 1 0 3.554225 0.262107 1.206119 3 1 0 1.980363 0.398150 2.119625 4 6 0 1.840672 -0.330150 0.163051 5 1 0 2.384660 -0.585860 -0.730538 6 6 0 0.344906 -0.522670 0.091840 7 1 0 0.124863 -1.548673 -0.187557 8 1 0 -0.097010 -0.339687 1.064446 9 6 0 -0.283091 0.427854 -0.949823 10 1 0 -0.058777 1.451936 -0.664250 11 1 0 0.195522 0.265288 -1.912954 12 6 0 -1.779119 0.287785 -1.128634 13 1 0 -2.202648 0.955803 -1.859361 14 6 0 -2.575191 -0.545002 -0.491628 15 1 0 -3.629955 -0.567046 -0.689631 16 1 0 -2.221352 -1.236037 0.248529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074607 1.824841 0.000000 4 C 1.316053 2.091656 2.092395 0.000000 5 H 2.072691 2.416107 3.042230 1.076945 0.000000 6 C 2.505493 3.486721 2.763067 1.509785 2.200203 7 H 3.220113 4.120896 3.543457 2.133478 2.515655 8 H 2.632552 3.703207 2.444030 2.137104 3.072662 9 C 3.527046 4.404606 3.813872 2.514642 2.862271 10 H 3.427642 4.238839 3.608118 2.732794 3.182356 11 H 3.877643 4.583614 4.411916 2.714933 2.629617 12 C 4.869623 5.822052 4.969615 3.892708 4.273030 13 H 5.667038 6.558961 5.800076 4.700240 4.969341 14 C 5.385283 6.411202 5.334909 4.469297 4.965769 15 H 6.445167 7.476216 6.348164 5.541746 6.014783 16 H 4.998347 6.043071 4.881186 4.162688 4.753593 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.083852 1.754533 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.152603 3.043783 2.489932 1.086559 0.000000 11 H 2.159257 2.504485 3.052290 1.087712 1.741281 12 C 2.580286 2.807731 2.834221 1.513173 2.128491 13 H 3.533143 3.805869 3.828923 2.188764 2.504121 14 C 2.977902 2.896568 2.933411 2.531821 3.217126 15 H 4.051196 3.913353 3.950972 3.501289 4.102468 16 H 2.668168 2.406790 2.445811 2.821602 3.568626 11 12 13 14 15 11 H 0.000000 12 C 2.124822 0.000000 13 H 2.496177 1.076841 0.000000 14 C 3.217699 1.316451 2.064436 0.000000 15 H 4.101654 2.085439 2.392601 1.073414 0.000000 16 H 3.573130 2.100995 3.041005 1.072643 1.819850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813169 -0.257046 -0.396341 2 1 0 -3.812622 0.115411 -0.275972 3 1 0 -2.656161 -0.948197 -1.204078 4 6 0 -1.834162 0.110327 0.402770 5 1 0 -2.029902 0.805628 1.201554 6 6 0 -0.403769 -0.357852 0.283458 7 1 0 -0.083783 -0.788253 1.227666 8 1 0 -0.329986 -1.127552 -0.476050 9 6 0 0.531235 0.816559 -0.076355 10 1 0 0.205131 1.242267 -1.021363 11 1 0 0.419422 1.600727 0.669095 12 6 0 1.998372 0.461442 -0.181677 13 1 0 2.638307 1.290691 -0.431508 14 6 0 2.537240 -0.726425 -0.003807 15 1 0 3.595358 -0.877393 -0.102863 16 1 0 1.959752 -1.595361 0.245231 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491568 1.5418885 1.4520834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3678413858 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) = -231.690970543 A.U. after 8 cycles Convg = 0.6488D-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 -0.000004619 0.000014008 -0.000017363 2 1 0.000002960 -0.000016654 0.000010424 3 1 0.000000179 -0.000003234 0.000001476 4 6 -0.000001324 0.000046800 -0.000012960 5 1 -0.000000217 -0.000006687 0.000007259 6 6 0.000002045 -0.000052646 0.000022879 7 1 -0.000010480 -0.000000631 0.000003646 8 1 0.000003523 0.000000164 -0.000004887 9 6 -0.000002010 -0.000017474 -0.000013393 10 1 -0.000016915 0.000007449 0.000001929 11 1 0.000004884 -0.000001335 -0.000009700 12 6 0.000005627 0.000037841 0.000017322 13 1 -0.000000285 -0.000008859 -0.000001971 14 6 0.000013600 0.000013346 0.000001040 15 1 0.000001918 -0.000008478 -0.000007199 16 1 0.000001113 -0.000003607 0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052646 RMS 0.000014542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029594 RMS 0.000008896 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.61D-07 DEPred=-2.04D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 5.00D-03 DXMaxT set to 1.99D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00207 0.00345 0.01480 0.01731 Eigenvalues --- 0.02638 0.02855 0.03349 0.03856 0.04110 Eigenvalues --- 0.04207 0.05303 0.05367 0.08821 0.09644 Eigenvalues --- 0.12595 0.13867 0.14539 0.15915 0.15984 Eigenvalues --- 0.16003 0.16028 0.16312 0.20563 0.21909 Eigenvalues --- 0.22151 0.25268 0.27884 0.28587 0.32576 Eigenvalues --- 0.36775 0.37155 0.37225 0.37229 0.37230 Eigenvalues --- 0.37232 0.37239 0.37298 0.37372 0.38075 Eigenvalues --- 0.54431 0.58942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52838914D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73556 0.21708 0.05010 0.00023 -0.00297 Iteration 1 RMS(Cart)= 0.00015705 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02837 0.00000 0.00000 0.00001 0.00000 2.02838 R2 2.03071 0.00000 0.00000 0.00000 0.00000 2.03071 R3 2.48698 -0.00001 -0.00002 0.00004 0.00001 2.48699 R4 2.03513 0.00000 0.00001 -0.00002 -0.00001 2.03512 R5 2.85308 0.00000 0.00000 0.00001 0.00001 2.85309 R6 2.05204 0.00000 0.00001 -0.00001 0.00000 2.05204 R7 2.04818 -0.00001 -0.00001 -0.00001 -0.00001 2.04817 R8 2.91713 0.00002 0.00003 0.00002 0.00004 2.91717 R9 2.05330 0.00000 0.00003 -0.00003 0.00000 2.05330 R10 2.05548 0.00001 0.00002 0.00000 0.00001 2.05549 R11 2.85948 -0.00003 -0.00005 0.00001 -0.00004 2.85944 R12 2.03493 0.00000 -0.00001 0.00001 -0.00001 2.03493 R13 2.48773 -0.00001 -0.00002 0.00002 0.00000 2.48773 R14 2.02846 0.00000 0.00000 -0.00001 0.00000 2.02846 R15 2.02700 0.00000 0.00000 0.00000 0.00000 2.02701 A1 2.03031 0.00000 0.00004 -0.00006 -0.00002 2.03029 A2 2.12670 0.00001 -0.00004 0.00007 0.00004 2.12674 A3 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A4 2.08908 0.00000 -0.00005 0.00006 0.00001 2.08909 A5 2.17758 0.00000 0.00003 -0.00005 -0.00002 2.17757 A6 2.01642 0.00000 0.00002 -0.00001 0.00001 2.01643 A7 1.91068 0.00002 -0.00005 0.00021 0.00016 1.91084 A8 1.91781 0.00001 -0.00003 -0.00002 -0.00004 1.91776 A9 1.93516 -0.00003 0.00003 -0.00014 -0.00012 1.93504 A10 1.88366 -0.00001 0.00002 -0.00003 -0.00001 1.88365 A11 1.90258 0.00001 0.00006 -0.00004 0.00002 1.90260 A12 1.91315 0.00001 -0.00002 0.00002 0.00000 1.91315 A13 1.89548 0.00001 0.00002 -0.00003 0.00000 1.89548 A14 1.90336 0.00000 -0.00004 0.00011 0.00007 1.90344 A15 2.00970 0.00000 -0.00002 0.00004 0.00002 2.00972 A16 1.85745 0.00000 0.00010 -0.00010 0.00000 1.85745 A17 1.89907 -0.00002 -0.00009 -0.00003 -0.00012 1.89895 A18 1.89290 0.00000 0.00003 -0.00001 0.00003 1.89292 A19 1.99502 0.00001 0.00003 0.00002 0.00006 1.99508 A20 2.21334 -0.00002 -0.00002 -0.00005 -0.00007 2.21328 A21 2.07482 0.00001 -0.00002 0.00003 0.00001 2.07483 A22 2.11524 0.00000 -0.00002 0.00003 0.00001 2.11525 A23 2.14356 0.00000 0.00000 0.00001 0.00000 2.14356 A24 2.02439 0.00000 0.00003 -0.00004 -0.00001 2.02438 D1 -0.00275 -0.00001 -0.00009 -0.00005 -0.00014 -0.00290 D2 -3.12768 -0.00002 -0.00037 -0.00033 -0.00069 -3.12837 D3 3.14117 0.00001 0.00008 0.00021 0.00029 3.14146 D4 0.01624 0.00000 -0.00020 -0.00006 -0.00026 0.01598 D5 -2.18515 0.00000 0.00069 -0.00067 0.00002 -2.18513 D6 -0.11936 0.00001 0.00067 -0.00059 0.00008 -0.11928 D7 1.99828 0.00000 0.00064 -0.00067 -0.00004 1.99825 D8 0.97249 -0.00001 0.00042 -0.00094 -0.00051 0.97197 D9 3.03828 0.00000 0.00040 -0.00086 -0.00046 3.03782 D10 -1.12727 -0.00001 0.00037 -0.00094 -0.00057 -1.12784 D11 -1.03671 0.00000 0.00012 -0.00003 0.00009 -1.03662 D12 0.98067 0.00001 0.00023 -0.00010 0.00013 0.98080 D13 3.11257 0.00001 0.00023 0.00001 0.00024 3.11281 D14 -3.14127 -0.00001 0.00012 -0.00017 -0.00005 -3.14132 D15 -1.12389 0.00000 0.00024 -0.00025 0.00000 -1.12389 D16 1.00802 0.00000 0.00024 -0.00014 0.00010 1.00811 D17 1.08367 -0.00001 0.00008 -0.00013 -0.00005 1.08362 D18 3.10105 0.00000 0.00020 -0.00020 0.00000 3.10104 D19 -1.05023 0.00000 0.00020 -0.00009 0.00010 -1.05013 D20 -3.13986 0.00000 -0.00003 0.00020 0.00017 -3.13969 D21 0.00406 0.00000 -0.00021 0.00004 -0.00017 0.00389 D22 1.01135 0.00000 0.00002 0.00023 0.00025 1.01160 D23 -2.12791 -0.00001 -0.00016 0.00007 -0.00009 -2.12800 D24 -1.00233 0.00001 -0.00007 0.00037 0.00030 -1.00204 D25 2.14159 0.00000 -0.00025 0.00021 -0.00004 2.14154 D26 3.13994 0.00001 0.00024 0.00011 0.00035 3.14028 D27 -0.00109 0.00000 0.00017 -0.00006 0.00010 -0.00098 D28 0.00077 0.00001 0.00005 -0.00005 0.00000 0.00076 D29 -3.14026 -0.00001 -0.00002 -0.00022 -0.00025 -3.14050 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.066821D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5132 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3283 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8511 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8204 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6952 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7663 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5321 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4737 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8823 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8763 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9256 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.01 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6155 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6031 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0546 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4241 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8085 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4552 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3063 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8153 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8783 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.194 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.817 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.989 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1578 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2029 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9757 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.9306 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8388 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.4931 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7193 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.0805 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.5877 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -59.3991 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 56.1882 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3374 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.9814 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.3941 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.7551 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.0896 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.6769 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.1739 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9006 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.2328 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.9463 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -121.9204 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.4295 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.7038 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.9052 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.0622 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.0439 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488771 0.132092 1.211047 2 1 0 3.554225 0.262107 1.206119 3 1 0 1.980363 0.398150 2.119625 4 6 0 1.840672 -0.330150 0.163051 5 1 0 2.384660 -0.585860 -0.730538 6 6 0 0.344906 -0.522670 0.091840 7 1 0 0.124863 -1.548673 -0.187557 8 1 0 -0.097010 -0.339687 1.064446 9 6 0 -0.283091 0.427854 -0.949823 10 1 0 -0.058777 1.451936 -0.664250 11 1 0 0.195522 0.265288 -1.912954 12 6 0 -1.779119 0.287785 -1.128634 13 1 0 -2.202648 0.955803 -1.859361 14 6 0 -2.575191 -0.545002 -0.491628 15 1 0 -3.629955 -0.567046 -0.689631 16 1 0 -2.221352 -1.236037 0.248529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073369 0.000000 3 H 1.074607 1.824841 0.000000 4 C 1.316053 2.091656 2.092395 0.000000 5 H 2.072691 2.416107 3.042230 1.076945 0.000000 6 C 2.505493 3.486721 2.763067 1.509785 2.200203 7 H 3.220113 4.120896 3.543457 2.133478 2.515655 8 H 2.632552 3.703207 2.444030 2.137104 3.072662 9 C 3.527046 4.404606 3.813872 2.514642 2.862271 10 H 3.427642 4.238839 3.608118 2.732794 3.182356 11 H 3.877643 4.583614 4.411916 2.714933 2.629617 12 C 4.869623 5.822052 4.969615 3.892708 4.273030 13 H 5.667038 6.558961 5.800076 4.700240 4.969341 14 C 5.385283 6.411202 5.334909 4.469297 4.965769 15 H 6.445167 7.476216 6.348164 5.541746 6.014783 16 H 4.998347 6.043071 4.881186 4.162688 4.753593 6 7 8 9 10 6 C 0.000000 7 H 1.085893 0.000000 8 H 1.083852 1.754533 0.000000 9 C 1.543677 2.157345 2.163568 0.000000 10 H 2.152603 3.043783 2.489932 1.086559 0.000000 11 H 2.159257 2.504485 3.052290 1.087712 1.741281 12 C 2.580286 2.807731 2.834221 1.513173 2.128491 13 H 3.533143 3.805869 3.828923 2.188764 2.504121 14 C 2.977902 2.896568 2.933411 2.531821 3.217126 15 H 4.051196 3.913353 3.950972 3.501289 4.102468 16 H 2.668168 2.406790 2.445811 2.821602 3.568626 11 12 13 14 15 11 H 0.000000 12 C 2.124822 0.000000 13 H 2.496177 1.076841 0.000000 14 C 3.217699 1.316451 2.064436 0.000000 15 H 4.101654 2.085439 2.392601 1.073414 0.000000 16 H 3.573130 2.100995 3.041005 1.072643 1.819850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.813169 -0.257046 -0.396341 2 1 0 -3.812622 0.115411 -0.275972 3 1 0 -2.656161 -0.948197 -1.204078 4 6 0 -1.834162 0.110327 0.402770 5 1 0 -2.029902 0.805628 1.201554 6 6 0 -0.403769 -0.357852 0.283458 7 1 0 -0.083783 -0.788253 1.227666 8 1 0 -0.329986 -1.127552 -0.476050 9 6 0 0.531235 0.816559 -0.076355 10 1 0 0.205131 1.242267 -1.021363 11 1 0 0.419422 1.600727 0.669095 12 6 0 1.998372 0.461442 -0.181677 13 1 0 2.638307 1.290691 -0.431508 14 6 0 2.537240 -0.726425 -0.003807 15 1 0 3.595358 -0.877393 -0.102863 16 1 0 1.959752 -1.595361 0.245231 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5491568 1.5418885 1.4520834 ********************************************************************** 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74047 -0.65815 -0.64113 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50329 -0.48489 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19465 0.27719 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42084 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61152 0.87162 0.89734 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99314 1.03591 1.07126 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17589 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40968 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49760 1.62183 1.63101 1.67513 Alpha virt. eigenvalues -- 1.73416 1.76179 1.99736 2.08582 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196000 0.395945 0.399758 0.545341 -0.041042 -0.080882 2 H 0.395945 0.466399 -0.021589 -0.051236 -0.002104 0.002644 3 H 0.399758 -0.021589 0.468377 -0.054686 0.002308 -0.001941 4 C 0.545341 -0.051236 -0.054686 5.262769 0.398015 0.281983 5 H -0.041042 -0.002104 0.002308 0.398015 0.459695 -0.040227 6 C -0.080882 0.002644 -0.001941 0.281983 -0.040227 5.442608 7 H 0.001046 -0.000061 0.000060 -0.046812 -0.000628 0.385753 8 H 0.001749 0.000056 0.002215 -0.048434 0.002179 0.391870 9 C 0.000864 -0.000070 0.000070 -0.087211 -0.000212 0.243069 10 H 0.000936 -0.000011 0.000070 0.000279 0.000202 -0.043921 11 H 0.000221 0.000000 0.000004 -0.000281 0.001523 -0.044991 12 C -0.000027 0.000001 -0.000002 0.003910 -0.000039 -0.065714 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004998 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 7 8 9 10 11 12 1 C 0.001046 0.001749 0.000864 0.000936 0.000221 -0.000027 2 H -0.000061 0.000056 -0.000070 -0.000011 0.000000 0.000001 3 H 0.000060 0.002215 0.000070 0.000070 0.000004 -0.000002 4 C -0.046812 -0.048434 -0.087211 0.000279 -0.000281 0.003910 5 H -0.000628 0.002179 -0.000212 0.000202 0.001523 -0.000039 6 C 0.385753 0.391870 0.243069 -0.043921 -0.044991 -0.065714 7 H 0.505956 -0.024287 -0.049096 0.003378 -0.001965 0.000400 8 H -0.024287 0.492991 -0.042660 -0.002020 0.003087 -0.000168 9 C -0.049096 -0.042660 5.454842 0.381412 0.384057 0.270234 10 H 0.003378 -0.002020 0.381412 0.503652 -0.027958 -0.046822 11 H -0.001965 0.003087 0.384057 -0.027958 0.515713 -0.048993 12 C 0.000400 -0.000168 0.270234 -0.046822 -0.048993 5.243176 13 H -0.000012 -0.000008 -0.041558 -0.000703 -0.000780 0.403690 14 C 0.000793 0.000925 -0.070837 0.000888 0.001088 0.546100 15 H -0.000017 -0.000016 0.002538 -0.000050 -0.000052 -0.051179 16 H 0.000507 0.000386 -0.002890 0.000057 0.000055 -0.051093 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000000 0.000034 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004998 0.000052 0.000925 7 H -0.000012 0.000793 -0.000017 0.000507 8 H -0.000008 0.000925 -0.000016 0.000386 9 C -0.041558 -0.070837 0.002538 -0.002890 10 H -0.000703 0.000888 -0.000050 0.000057 11 H -0.000780 0.001088 -0.000052 0.000055 12 C 0.403690 0.546100 -0.051179 -0.051093 13 H 0.461673 -0.044313 -0.002687 0.002226 14 C -0.044313 5.208901 0.397241 0.398954 15 H -0.002687 0.397241 0.465269 -0.022203 16 H 0.002226 0.398954 -0.022203 0.464363 Mulliken atomic charges: 1 1 C -0.419908 2 H 0.210028 3 H 0.205358 4 C -0.203613 5 H 0.220329 6 C -0.468483 7 H 0.224984 8 H 0.222133 9 C -0.442550 10 H 0.230609 11 H 0.219273 12 C -0.203473 13 H 0.220255 14 C -0.434723 15 H 0.211103 16 H 0.208679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004523 4 C 0.016716 6 C -0.021367 9 C 0.007332 12 C 0.016783 14 C -0.014941 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4143 YY= -38.1409 ZZ= -40.2050 XY= -0.2820 XZ= -0.0040 YZ= 0.8476 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7791 ZZ= -1.2849 XY= -0.2820 XZ= -0.0040 YZ= 0.8476 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6003 YYY= 0.0924 ZZZ= 0.7293 XYY= 4.5067 XXY= 2.5095 XXZ= -3.7645 XZZ= -4.2691 YZZ= 0.6313 YYZ= -0.0374 XYZ= -5.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0639 YYYY= -142.4353 ZZZZ= -81.5408 XXXY= -13.3079 XXXZ= 0.6447 YYYX= -0.3586 YYYZ= 1.4714 ZZZX= 1.0826 ZZZY= 1.8005 XXYY= -182.6172 XXZZ= -185.1322 YYZZ= -35.7206 XXYZ= 5.6833 YYXZ= 0.7691 ZZXY= 1.9124 N-N= 2.153678413858D+02 E-N=-9.689029872424D+02 KE= 2.312796974944D+02 1|1|UNPC-CHWS-270|FOpt|RHF|3-21G|C6H10|RG2010|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Conformer1_321G||0,1|C,2.4887712908,0.1320917 752,1.2110471437|H,3.5542251951,0.2621071479,1.2061189834|H,1.98036272 53,0.3981500218,2.1196252857|C,1.8406720917,-0.3301496407,0.1630506897 |H,2.384659645,-0.5858598437,-0.7305383755|C,0.3449062202,-0.522670127 4,0.0918399643|H,0.1248631099,-1.5486734669,-0.1875570572|H,-0.0970098 011,-0.3396869828,1.0644456651|C,-0.2830905901,0.4278541591,-0.9498234 034|H,-0.0587769276,1.4519355603,-0.6642499498|H,0.1955216164,0.265288 1055,-1.9129536914|C,-1.7791185711,0.2877849975,-1.1286341689|H,-2.202 6477773,0.9558031335,-1.859360772|C,-2.5751909118,-0.5450021641,-0.491 6279996|H,-3.6299548086,-0.5670458629,-0.6896312549|H,-2.2213516868,-1 .2360368721,0.2485286708||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 909705|RMSD=6.488e-009|RMSF=1.454e-005|Dipole=0.0247923,0.0513667,-0.1 013932|Quadrupole=0.5156266,-1.0417166,0.5260899,0.30605,-0.2227649,-0 .4226002|PG=C01 [X(C6H10)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 15:58:11 2013.