Entering Link 1 = C:\G09W\l1.exe PID= 3404. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt2.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; -------------------------------- 15hexadiene optimization gauche2 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97661 -1.28752 2.75639 C -0.82744 -1.63691 1.45552 H -0.53352 -0.38485 3.1221 H -1.53747 -1.91434 3.41777 H -1.27053 -2.53959 1.08981 C 1.45879 -1.16354 0.52099 C -0.02021 -0.73476 0.50362 H 1.53881 -2.18148 0.20114 H 2.01965 -0.53672 -0.14039 H -0.10023 0.28317 0.82348 H -0.40695 -0.82796 -0.48968 C 2.01539 -1.02941 1.95061 C 1.93732 -2.07514 2.80904 H 2.46376 -0.11055 2.26613 H 2.32405 -1.98195 3.80234 H 1.48895 -2.994 2.49351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A12 A(9,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,7,6) 90.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,7,11) -150.0 estimate D2E/DX2 ! ! D8 D(5,2,7,6) -90.0 estimate D2E/DX2 ! ! D9 D(5,2,7,10) 150.0 estimate D2E/DX2 ! ! D10 D(5,2,7,11) 30.0 estimate D2E/DX2 ! ! D11 D(8,6,7,2) 60.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 180.0 estimate D2E/DX2 ! ! D13 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D14 D(9,6,7,2) 180.0 estimate D2E/DX2 ! ! D15 D(9,6,7,10) -60.0 estimate D2E/DX2 ! ! D16 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,7,2) -60.0 estimate D2E/DX2 ! ! D18 D(12,6,7,10) 60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,11) 180.0 estimate D2E/DX2 ! ! D20 D(7,6,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(7,6,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(8,6,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(8,6,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(9,6,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(9,6,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(6,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976609 -1.287524 2.756386 2 6 0 -0.827442 -1.636909 1.455522 3 1 0 -0.533518 -0.384848 3.122100 4 1 0 -1.537475 -1.914342 3.417770 5 1 0 -1.270533 -2.539585 1.089808 6 6 0 1.458787 -1.163542 0.520992 7 6 0 -0.020214 -0.734760 0.503624 8 1 0 1.538808 -2.181476 0.201139 9 1 0 2.019653 -0.536724 -0.140392 10 1 0 -0.100235 0.283174 0.823476 11 1 0 -0.406946 -0.827958 -0.489680 12 6 0 2.015391 -1.029407 1.950607 13 6 0 1.937320 -2.075144 2.809040 14 1 0 2.463763 -0.110547 2.266135 15 1 0 2.324053 -1.981947 3.802343 16 1 0 1.488948 -2.994005 2.493512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 3.308098 2.514809 3.367701 4.234691 3.109057 7 C 2.509019 1.540000 2.691159 3.490808 2.272510 8 H 3.695370 2.732978 4.006797 4.458877 2.968226 9 H 4.234691 3.444314 4.145553 5.216465 4.043534 10 H 2.640315 2.148263 2.432624 3.691218 3.067328 11 H 3.327561 2.148263 3.641061 4.210284 2.483995 12 C 3.109335 2.948875 2.878331 3.944430 3.717379 13 C 3.018957 3.109335 3.010008 3.531375 3.669030 14 H 3.669030 3.717379 3.129155 4.537604 4.607487 15 H 3.531376 3.944431 3.343526 3.881219 4.537604 16 H 3.010008 2.878331 3.360534 3.343525 3.129156 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.308098 2.640315 3.327561 3.695370 14 H 2.272510 3.109057 3.067328 2.483995 2.968226 15 H 3.490808 4.234692 3.691218 4.210284 4.458878 16 H 2.691159 3.367701 2.432624 3.641061 4.006797 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 C 4.234691 1.355200 0.000000 14 H 4.043534 1.070000 2.105120 0.000000 15 H 5.216465 2.105120 1.070000 2.425200 0.000000 16 H 4.145553 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470914 -1.180887 0.339025 2 6 0 -1.421385 -0.040810 -0.391960 3 1 0 -1.041362 -1.207385 1.318659 4 1 0 -1.939571 -2.054538 -0.063460 5 1 0 -1.850936 -0.014312 -1.371594 6 6 0 0.746868 1.216595 -0.187317 7 6 0 -0.746869 1.216595 0.187317 8 1 0 0.847410 1.216595 -1.252583 9 1 0 1.215525 2.090247 0.215168 10 1 0 -0.847410 1.216595 1.252582 11 1 0 -1.215526 2.090246 -0.215168 12 6 0 1.421385 -0.040810 0.391960 13 6 0 1.470914 -1.180886 -0.339025 14 1 0 1.850936 -0.014312 1.371594 15 1 0 1.939573 -2.054537 0.063459 16 1 0 1.041363 -1.207384 -1.318659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898508 3.3085380 2.2246076 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 225.5996311822 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) = -231.674689344 A.U. after 11 cycles Convg = 0.5624D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16765 -11.16750 -11.16335 -11.16316 -11.15547 Alpha occ. eigenvalues -- -11.15503 -1.09427 -1.02576 -0.97007 -0.85750 Alpha occ. eigenvalues -- -0.75559 -0.75167 -0.65456 -0.62980 -0.60110 Alpha occ. eigenvalues -- -0.56304 -0.55599 -0.52301 -0.51311 -0.47106 Alpha occ. eigenvalues -- -0.45909 -0.35992 -0.32762 Alpha virt. eigenvalues -- 0.17915 0.18716 0.29640 0.29913 0.31033 Alpha virt. eigenvalues -- 0.32740 0.33099 0.36461 0.37055 0.37836 Alpha virt. eigenvalues -- 0.38290 0.38621 0.45257 0.48913 0.51353 Alpha virt. eigenvalues -- 0.56544 0.58256 0.87615 0.88745 0.93350 Alpha virt. eigenvalues -- 0.94159 0.97287 1.02436 1.03109 1.05095 Alpha virt. eigenvalues -- 1.05601 1.08503 1.10791 1.13542 1.17963 Alpha virt. eigenvalues -- 1.19089 1.22055 1.31124 1.32114 1.35480 Alpha virt. eigenvalues -- 1.35689 1.38007 1.40111 1.40113 1.45398 Alpha virt. eigenvalues -- 1.46513 1.50737 1.57049 1.62959 1.70485 Alpha virt. eigenvalues -- 1.75965 1.88239 1.96508 2.12982 2.35203 Alpha virt. eigenvalues -- 2.54682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209720 0.532239 0.399236 0.393388 -0.040454 0.000733 2 C 0.532239 5.317022 -0.052416 -0.051195 0.401224 -0.097727 3 H 0.399236 -0.052416 0.458472 -0.019022 0.001994 -0.000008 4 H 0.393388 -0.051195 -0.019022 0.469276 -0.001362 -0.000061 5 H -0.040454 0.401224 0.001994 -0.001362 0.450960 0.000969 6 C 0.000733 -0.097727 -0.000008 -0.000061 0.000969 5.455741 7 C -0.089343 0.292016 -0.002118 0.002558 -0.031309 0.223447 8 H 0.000285 -0.001631 0.000022 0.000001 0.000543 0.394810 9 H -0.000077 0.004157 0.000000 0.000001 -0.000033 0.387308 10 H -0.000285 -0.045140 0.001706 0.000048 0.001653 -0.044681 11 H 0.002621 -0.042477 0.000051 -0.000054 -0.001328 -0.042140 12 C -0.007330 -0.014694 0.001036 0.000077 0.000122 0.292016 13 C -0.009910 -0.007330 0.000564 0.000428 -0.000020 -0.089343 14 H -0.000020 0.000122 0.000096 0.000000 0.000002 -0.031309 15 H 0.000428 0.000077 0.000049 -0.000005 0.000000 0.002558 16 H 0.000564 0.001036 0.000073 0.000049 0.000096 -0.002118 7 8 9 10 11 12 1 C -0.089343 0.000285 -0.000077 -0.000285 0.002621 -0.007330 2 C 0.292016 -0.001631 0.004157 -0.045140 -0.042477 -0.014694 3 H -0.002118 0.000022 0.000000 0.001706 0.000051 0.001036 4 H 0.002558 0.000001 0.000001 0.000048 -0.000054 0.000077 5 H -0.031309 0.000543 -0.000033 0.001653 -0.001328 0.000122 6 C 0.223447 0.394810 0.387308 -0.044681 -0.042140 0.292016 7 C 5.455741 -0.044681 -0.042140 0.394810 0.387308 -0.097727 8 H -0.044681 0.488200 -0.022128 0.003006 -0.001311 -0.045140 9 H -0.042140 -0.022128 0.497594 -0.001311 -0.001473 -0.042477 10 H 0.394810 0.003006 -0.001311 0.488200 -0.022128 -0.001631 11 H 0.387308 -0.001311 -0.001473 -0.022128 0.497594 0.004157 12 C -0.097727 -0.045140 -0.042477 -0.001631 0.004157 5.317022 13 C 0.000733 -0.000285 0.002621 0.000285 -0.000077 0.532239 14 H 0.000969 0.001653 -0.001328 0.000543 -0.000033 0.401224 15 H -0.000061 0.000048 -0.000054 0.000001 0.000001 -0.051195 16 H -0.000008 0.001706 0.000051 0.000022 0.000000 -0.052416 13 14 15 16 1 C -0.009910 -0.000020 0.000428 0.000564 2 C -0.007330 0.000122 0.000077 0.001036 3 H 0.000564 0.000096 0.000049 0.000073 4 H 0.000428 0.000000 -0.000005 0.000049 5 H -0.000020 0.000002 0.000000 0.000096 6 C -0.089343 -0.031309 0.002558 -0.002118 7 C 0.000733 0.000969 -0.000061 -0.000008 8 H -0.000285 0.001653 0.000048 0.001706 9 H 0.002621 -0.001328 -0.000054 0.000051 10 H 0.000285 0.000543 0.000001 0.000022 11 H -0.000077 -0.000033 0.000001 0.000000 12 C 0.532239 0.401224 -0.051195 -0.052416 13 C 5.209720 -0.040454 0.393388 0.399236 14 H -0.040454 0.450960 -0.001362 0.001994 15 H 0.393388 -0.001362 0.469276 -0.019022 16 H 0.399236 0.001994 -0.019022 0.458472 Mulliken atomic charges: 1 1 C -0.391795 2 C -0.235285 3 H 0.210266 4 H 0.205872 5 H 0.216941 6 C -0.450194 7 C -0.450194 8 H 0.224904 9 H 0.219290 10 H 0.224904 11 H 0.219290 12 C -0.235285 13 C -0.391795 14 H 0.216941 15 H 0.205872 16 H 0.210266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024343 2 C -0.018343 6 C -0.006000 7 C -0.006000 12 C -0.018343 13 C 0.024343 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 620.5496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2238 Z= 0.0000 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4799 YY= -37.0890 ZZ= -36.8624 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6695 YY= 1.7214 ZZ= 1.9480 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6813 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7667 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0732 YYZ= 0.0000 XYZ= -0.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1391 YYYY= -308.9978 ZZZZ= -93.2430 XXXY= 0.0000 XXXZ= 17.6535 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.3790 ZZZY= 0.0000 XXYY= -115.9658 XXZZ= -85.9175 YYZZ= -69.9146 XXYZ= 0.0000 YYXZ= 3.1082 ZZXY= 0.0000 N-N= 2.255996311822D+02 E-N=-9.895337253276D+02 KE= 2.311557345574D+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 -0.003272694 -0.017898709 -0.053204595 2 6 -0.005143624 0.036088184 0.039892267 3 1 -0.002629793 -0.000540963 0.004498977 4 1 0.000336107 0.001346317 0.005686337 5 1 0.001170218 -0.002390869 -0.004105640 6 6 0.007239123 0.010804774 0.027380501 7 6 -0.011605824 -0.024186028 0.014113113 8 1 0.002023751 -0.008035096 -0.003459406 9 1 0.005803176 0.004175608 -0.008512462 10 1 -0.001819679 0.008660442 0.001520265 11 1 -0.003826972 0.001880302 -0.010266128 12 6 -0.000291649 -0.052744026 0.011755382 13 6 0.012160871 0.045135255 -0.031252628 14 1 -0.000517538 0.004390897 -0.002096208 15 1 -0.001320869 -0.004363778 0.003670536 16 1 0.001695396 -0.002322309 0.004379688 ------------------------------------------------------------------- Cartesian Forces: Max 0.053204595 RMS 0.017429264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045088597 RMS 0.012987131 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. 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=-4.06942424D-02 EMin= 2.36824045D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.31949710 RMS(Int)= 0.01321779 Iteration 2 RMS(Cart)= 0.02558988 RMS(Int)= 0.00128328 Iteration 3 RMS(Cart)= 0.00026237 RMS(Int)= 0.00127387 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R2 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R3 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R4 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R5 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R6 2.91018 0.02658 0.00000 0.07153 0.07153 2.98171 R7 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R8 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R9 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R10 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R11 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R12 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R13 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R14 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R15 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 A1 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A2 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A3 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A4 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A5 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A6 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A7 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A8 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A9 1.91063 0.03897 0.00000 0.14104 0.13992 2.05055 A10 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A11 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A12 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A13 1.91063 0.03897 0.00000 0.14103 0.13992 2.05055 A14 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A15 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A16 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A17 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A18 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A19 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A20 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A21 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A22 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A23 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A24 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 D1 -3.14159 0.00172 0.00000 0.02577 0.02594 -3.11566 D2 0.00000 -0.00017 0.00000 -0.00569 -0.00585 -0.00585 D3 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D4 3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D5 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D6 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D7 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D8 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D9 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D10 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D11 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D12 3.14159 0.00837 0.00000 0.04657 0.04770 -3.09389 D13 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 D14 3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D15 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 D16 1.04720 -0.00684 0.00000 -0.07186 -0.07053 0.97667 D17 -1.04720 -0.00818 0.00000 -0.11011 -0.11258 -1.15978 D18 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D19 3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D20 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D21 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D22 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D23 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D24 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D25 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D26 3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D27 0.00000 -0.00017 0.00000 -0.00569 -0.00585 -0.00585 D28 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D29 -3.14159 0.00172 0.00000 0.02577 0.02594 -3.11566 Item Value Threshold Converged? Maximum Force 0.045089 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 1.154314 0.001800 NO RMS Displacement 0.317411 0.001200 NO Predicted change in Energy=-2.395672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409995 -1.234901 2.670217 2 6 0 -1.038475 -1.560319 1.447047 3 1 0 -1.015057 -0.364158 3.150542 4 1 0 -2.115785 -1.836440 3.209709 5 1 0 -1.471627 -2.426686 0.984706 6 6 0 1.461598 -1.217128 0.624310 7 6 0 -0.045733 -0.750759 0.616082 8 1 0 1.522113 -2.237528 0.275946 9 1 0 1.976959 -0.584725 -0.086584 10 1 0 -0.101403 0.284485 0.918416 11 1 0 -0.378178 -0.822632 -0.411155 12 6 0 2.228495 -1.099654 1.939413 13 6 0 2.381566 -2.094490 2.792021 14 1 0 2.687574 -0.153835 2.155380 15 1 0 2.934889 -1.960173 3.701324 16 1 0 1.956812 -3.056598 2.595008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319116 0.000000 3 H 1.069991 2.081645 0.000000 4 H 1.072866 2.084182 1.839217 0.000000 5 H 2.065211 1.073299 3.025446 2.390390 0.000000 6 C 3.525919 2.654250 3.639125 4.457074 3.193232 7 C 2.512981 1.526901 2.740901 3.491521 2.231095 8 H 3.915999 2.895980 4.267323 4.690644 3.082305 9 H 4.415217 3.520888 4.413592 5.402119 4.053792 10 H 2.662659 2.135616 2.497577 3.715654 3.038479 11 H 3.275586 2.105490 3.647122 4.142190 2.391035 12 C 3.713620 3.335825 3.539550 4.585768 4.045167 13 C 3.889687 3.713620 3.828789 4.524071 4.268939 14 H 4.268939 4.045167 3.839800 5.197599 4.882140 15 H 4.524071 4.585769 4.295660 5.076052 5.197599 16 H 3.828789 3.539550 4.048438 4.295659 3.839799 6 7 8 9 10 6 C 0.000000 7 C 1.577852 0.000000 8 H 1.079923 2.187307 0.000000 9 H 1.082081 2.147694 1.752161 0.000000 10 H 2.187307 1.079923 3.067428 2.466808 0.000000 11 H 2.147694 1.082081 2.466808 2.389271 1.752161 12 C 1.526901 2.654250 2.135616 2.105490 2.895980 13 C 2.512981 3.525919 2.662659 3.275586 3.915999 14 H 2.231096 3.193232 3.038479 2.391035 3.082305 15 H 3.491521 4.457074 3.715654 4.142190 4.690644 16 H 2.740901 3.639125 2.497577 3.647122 4.267323 11 12 13 14 15 11 H 0.000000 12 C 3.520888 0.000000 13 C 4.415217 1.319116 0.000000 14 H 4.053792 1.073299 2.065211 0.000000 15 H 5.402119 2.084182 1.072866 2.390390 0.000000 16 H 4.413592 2.081645 1.069991 3.025446 1.839217 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 -1.924138 -1.115740 0.283038 2 6 0 -1.622572 -0.019759 -0.386255 3 1 0 -1.567558 -1.265325 1.280713 4 1 0 -2.533061 -1.880683 -0.158681 5 1 0 -2.016088 0.110322 -1.376303 6 6 0 0.768607 1.113334 -0.177899 7 6 0 -0.768607 1.113334 0.177899 8 1 0 0.887277 1.137637 -1.251007 9 1 0 1.172472 2.031041 0.229047 10 1 0 -0.887277 1.137637 1.251007 11 1 0 -1.172472 2.031041 -0.229047 12 6 0 1.622572 -0.019759 0.386255 13 6 0 1.924138 -1.115740 -0.283038 14 1 0 2.016088 0.110322 1.376303 15 1 0 2.533061 -1.880683 0.158681 16 1 0 1.567557 -1.265325 -1.280713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762608 2.3687348 1.8205522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8816498274 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) = -231.685223819 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309368 -0.003872862 -0.008188213 2 6 0.010097867 0.004496253 0.005145430 3 1 -0.000134885 0.001254876 0.004150800 4 1 -0.000377117 0.002065444 0.002321071 5 1 0.002694557 -0.002586154 -0.002128326 6 6 -0.000471077 0.003031188 0.007605901 7 6 -0.000789413 -0.006893832 0.004371680 8 1 -0.001494439 -0.002319403 -0.001732153 9 1 -0.000433959 -0.001505855 -0.005815153 10 1 0.001650519 0.002797693 0.000249027 11 1 0.001431307 0.004562138 -0.003661990 12 6 -0.010594832 -0.006019085 -0.000423285 13 6 0.000026494 0.007966343 -0.004505220 14 1 -0.002396714 0.003498828 -0.000701778 15 1 0.000057212 -0.003045664 0.000718511 16 1 -0.000574889 -0.003429908 0.002593700 ------------------------------------------------------------------- Cartesian Forces: Max 0.010594832 RMS 0.004050002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019072414 RMS 0.004901524 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-2.40D-02 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.01237 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03485 Eigenvalues --- 0.03867 0.05274 0.05455 0.09925 0.09947 Eigenvalues --- 0.13242 0.13254 0.15428 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.21119 0.22001 Eigenvalues --- 0.22116 0.26884 0.27886 0.28519 0.36472 Eigenvalues --- 0.36782 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38989 Eigenvalues --- 0.52875 0.53930 RFO step: Lambda=-3.85626702D-03 EMin= 2.36804721D-03 Quartic linear search produced a step of -0.26125. Iteration 1 RMS(Cart)= 0.14058937 RMS(Int)= 0.00252160 Iteration 2 RMS(Cart)= 0.00524310 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00024641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R2 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R3 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R4 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R5 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R6 2.98171 -0.01465 -0.01869 -0.00616 -0.02485 2.95686 R7 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R8 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R9 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R10 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R11 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R12 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R13 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R14 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R15 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 A1 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A2 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A3 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A4 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A5 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A6 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A7 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A8 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A9 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A10 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A11 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A12 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A13 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A14 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A15 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A16 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A17 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A18 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A19 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A20 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A21 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A22 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A23 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A24 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 D1 -3.11566 -0.00109 -0.00678 -0.04084 -0.04793 3.11960 D2 -0.00585 -0.00024 0.00153 0.01011 0.01195 0.00609 D3 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D4 3.13610 -0.00005 0.00144 0.01464 0.01639 -3.13070 D5 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D6 -0.49947 0.00244 -0.00630 -0.04970 -0.05561 -0.55507 D7 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D8 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D9 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D10 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D11 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D12 -3.09389 -0.00163 -0.01246 0.05169 0.03936 -3.05452 D13 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 D14 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D15 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 D16 0.97667 -0.00133 0.01842 0.02230 0.04032 1.01699 D17 -1.15978 0.00241 0.02941 0.07686 0.10655 -1.05323 D18 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D19 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D20 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D21 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D22 -0.49947 0.00244 -0.00630 -0.04970 -0.05560 -0.55507 D23 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D24 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D25 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D26 3.13610 -0.00005 0.00143 0.01464 0.01639 -3.13070 D27 -0.00585 -0.00024 0.00153 0.01011 0.01195 0.00609 D28 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D29 -3.11566 -0.00109 -0.00678 -0.04084 -0.04792 3.11960 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.495269 0.001800 NO RMS Displacement 0.141324 0.001200 NO Predicted change in Energy=-1.379699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220228 -1.270849 2.708766 2 6 0 -0.949661 -1.558447 1.459131 3 1 0 -0.800523 -0.408792 3.190344 4 1 0 -1.868980 -1.889702 3.299456 5 1 0 -1.373774 -2.443050 1.017309 6 6 0 1.463732 -1.188422 0.580542 7 6 0 -0.037816 -0.748665 0.564341 8 1 0 1.533644 -2.206232 0.212479 9 1 0 1.988324 -0.537614 -0.114631 10 1 0 -0.098821 0.296438 0.847770 11 1 0 -0.381156 -0.844041 -0.462807 12 6 0 2.139277 -1.102761 1.931156 13 6 0 2.186104 -2.075993 2.807587 14 1 0 2.584515 -0.153424 2.172249 15 1 0 2.672804 -1.953734 3.756770 16 1 0 1.736311 -3.030254 2.611918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310536 0.000000 3 H 1.072946 2.083518 0.000000 4 H 1.073673 2.083668 1.829372 0.000000 5 H 2.063651 1.075919 3.031321 2.399920 0.000000 6 C 3.426335 2.594861 3.541997 4.357896 3.133097 7 C 2.503863 1.512567 2.755563 3.483674 2.204746 8 H 3.832779 2.853168 4.188890 4.605156 3.026039 9 H 4.336359 3.485768 4.326329 5.325685 4.026869 10 H 2.679039 2.130326 2.545072 3.731413 3.026392 11 H 3.308335 2.127774 3.702813 4.178715 2.394340 12 C 3.452420 3.157847 3.272549 4.307859 3.869499 13 C 3.501588 3.452420 3.441802 4.089052 4.001569 14 H 4.001569 3.869499 3.544039 4.911097 4.716389 15 H 4.089052 4.307859 3.843396 4.565199 4.911097 16 H 3.441802 3.272549 3.693530 3.843396 3.544039 6 7 8 9 10 6 C 0.000000 7 C 1.564703 0.000000 8 H 1.084571 2.172048 0.000000 9 H 1.087204 2.147275 1.760119 0.000000 10 H 2.172048 1.084571 3.054814 2.445001 0.000000 11 H 2.147275 1.087204 2.445001 2.414448 1.760119 12 C 1.512567 2.594861 2.130326 2.127774 2.853168 13 C 2.503863 3.426335 2.679039 3.308335 3.832779 14 H 2.204746 3.133097 3.026392 2.394340 3.026039 15 H 3.483674 4.357896 3.731413 4.178714 4.605156 16 H 2.755563 3.541997 2.545072 3.702813 4.188890 11 12 13 14 15 11 H 0.000000 12 C 3.485768 0.000000 13 C 4.336359 1.310536 0.000000 14 H 4.026869 1.075919 2.063651 0.000000 15 H 5.325686 2.083668 1.073673 2.399920 0.000000 16 H 4.326329 2.083518 1.072946 3.031321 1.829372 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 -1.726877 -1.148624 0.288398 2 6 0 -1.537152 -0.026092 -0.360780 3 1 0 -1.335214 -1.299579 1.275832 4 1 0 -2.277973 -1.961655 -0.145246 5 1 0 -1.928314 0.079890 -1.357456 6 6 0 0.763288 1.159449 -0.171653 7 6 0 -0.763288 1.159449 0.171653 8 1 0 0.879041 1.204134 -1.249103 9 1 0 1.180175 2.068810 0.254118 10 1 0 -0.879042 1.204134 1.249103 11 1 0 -1.180175 2.068810 -0.254118 12 6 0 1.537152 -0.026092 0.360780 13 6 0 1.726877 -1.148623 -0.288398 14 1 0 1.928314 0.079890 1.357456 15 1 0 2.277974 -1.961654 0.145246 16 1 0 1.335214 -1.299579 -1.275832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9160634 2.7419427 1.9830754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7232907560 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) = -231.687331271 A.U. after 12 cycles Convg = 0.3473D-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 -0.002635886 0.001923982 0.005043589 2 6 0.006119530 -0.005384897 -0.008113932 3 1 -0.000855211 0.000547824 0.001127302 4 1 0.000427185 0.000549219 0.000868900 5 1 -0.000087016 -0.000487347 -0.000408790 6 6 0.000009690 -0.003947225 0.000556575 7 6 -0.000354822 0.002889588 0.002723023 8 1 -0.000570334 0.000458232 -0.001256357 9 1 -0.000041405 -0.003363548 -0.000697607 10 1 0.000824040 0.000319227 -0.001154444 11 1 -0.000032485 0.003137118 0.001399734 12 6 -0.004794232 0.009446184 -0.004479586 13 6 0.001748655 -0.004642854 0.003387262 14 1 0.000132785 0.000627595 -0.000026103 15 1 -0.000549282 -0.000923353 0.000291253 16 1 0.000658788 -0.001149745 0.000739181 ------------------------------------------------------------------- Cartesian Forces: Max 0.009446184 RMS 0.002902073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008008172 RMS 0.002036178 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= -2.11D-03 DEPred=-1.38D-03 R= 1.53D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7160D-01 Trust test= 1.53D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00271 0.01255 0.01349 Eigenvalues --- 0.02681 0.02681 0.02681 0.02742 0.03756 Eigenvalues --- 0.04228 0.05331 0.05518 0.09492 0.09549 Eigenvalues --- 0.12984 0.13057 0.15248 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21044 0.22001 Eigenvalues --- 0.22062 0.24167 0.28210 0.28519 0.29852 Eigenvalues --- 0.36998 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37679 Eigenvalues --- 0.53930 0.58902 RFO step: Lambda=-3.83263396D-03 EMin= 2.36824074D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.09455743 RMS(Int)= 0.00343501 Iteration 2 RMS(Cart)= 0.00953656 RMS(Int)= 0.00011989 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00011869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R2 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R3 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R4 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R5 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R6 2.95686 -0.00230 0.00291 -0.02470 -0.02179 2.93507 R7 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R8 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R9 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R10 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R11 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R12 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R13 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R14 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R15 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 A1 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A2 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A3 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A4 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A5 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A6 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A7 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A8 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A9 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A10 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A11 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A12 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A13 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A14 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A15 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A16 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A17 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A18 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A19 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A20 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A21 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A22 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A23 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A24 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 D1 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 D2 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D3 -0.01719 0.00060 0.00509 0.01465 0.01979 0.00260 D4 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D5 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D6 -0.55507 0.00128 0.00650 0.15910 0.16579 -0.38929 D7 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45583 D8 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D9 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D10 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D11 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D12 -3.05452 0.00044 -0.00460 -0.10597 -0.11059 3.11807 D13 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 D14 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D15 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 D16 1.01699 -0.00063 -0.00472 -0.11872 -0.12349 0.89350 D17 -1.05323 -0.00215 -0.01246 -0.12688 -0.13927 -1.19250 D18 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D19 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D20 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D21 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D22 -0.55507 0.00128 0.00650 0.15910 0.16579 -0.38929 D23 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D24 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45583 D25 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D26 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D27 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D28 -0.01719 0.00060 0.00509 0.01465 0.01979 0.00260 D29 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.308493 0.001800 NO RMS Displacement 0.099214 0.001200 NO Predicted change in Energy=-2.870857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295904 -1.257012 2.687202 2 6 0 -0.929286 -1.555892 1.453494 3 1 0 -0.961663 -0.361463 3.177485 4 1 0 -1.947169 -1.895611 3.252899 5 1 0 -1.290217 -2.460553 0.994517 6 6 0 1.439035 -1.244671 0.581919 7 6 0 -0.017293 -0.705208 0.602631 8 1 0 1.434648 -2.279856 0.260321 9 1 0 1.982568 -0.674379 -0.163263 10 1 0 -0.015304 0.322630 0.947009 11 1 0 -0.374660 -0.705008 -0.421209 12 6 0 2.120527 -1.100338 1.921359 13 6 0 2.265189 -2.079383 2.796754 14 1 0 2.505854 -0.120917 2.148514 15 1 0 2.757868 -1.926758 3.737999 16 1 0 1.899558 -3.071125 2.604752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321277 0.000000 3 H 1.074292 2.097583 0.000000 4 H 1.073297 2.095078 1.824971 0.000000 5 H 2.076950 1.076727 3.046223 2.418891 0.000000 6 C 3.451415 2.542725 3.644225 4.361678 3.016193 7 C 2.506945 1.509756 2.764031 3.487894 2.203440 8 H 3.793663 2.745172 4.234665 4.532092 2.827824 9 H 4.383263 3.445268 4.463969 5.348309 3.904100 10 H 2.676468 2.149590 2.517658 3.737623 3.061661 11 H 3.288710 2.132164 3.662403 4.170059 2.434022 12 C 3.504721 3.118940 3.409353 4.353345 3.787136 13 C 3.656458 3.504721 3.675430 4.240967 4.004281 14 H 4.004281 3.787136 3.624958 4.919209 4.606057 15 H 4.240967 4.353345 4.074216 4.730081 4.919209 16 H 3.675430 3.409353 3.982070 4.074216 3.624958 6 7 8 9 10 6 C 0.000000 7 C 1.553172 0.000000 8 H 1.083998 2.169061 0.000000 9 H 1.084416 2.141726 1.748484 0.000000 10 H 2.169061 1.083998 3.057259 2.493637 0.000000 11 H 2.141726 1.084416 2.493637 2.371497 1.748484 12 C 1.509756 2.542725 2.149590 2.132164 2.745172 13 C 2.506945 3.451415 2.676468 3.288710 3.793663 14 H 2.203440 3.016193 3.061661 2.434022 2.827824 15 H 3.487894 4.361678 3.737623 4.170059 4.532092 16 H 2.764031 3.644225 2.517658 3.662403 4.234665 11 12 13 14 15 11 H 0.000000 12 C 3.445268 0.000000 13 C 4.383263 1.321277 0.000000 14 H 3.904100 1.076727 2.076950 0.000000 15 H 5.348309 2.095078 1.073297 2.418891 0.000000 16 H 4.463969 2.097583 1.074292 3.046223 1.824971 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 -1.810093 -1.132456 0.256876 2 6 0 -1.510421 -0.018880 -0.388041 3 1 0 -1.524639 -1.289944 1.280506 4 1 0 -2.355349 -1.928099 -0.213883 5 1 0 -1.819195 0.103519 -1.412257 6 6 0 0.747216 1.137569 -0.211550 7 6 0 -0.747216 1.137569 0.211550 8 1 0 0.814799 1.125541 -1.293372 9 1 0 1.178446 2.071586 0.131393 10 1 0 -0.814799 1.125541 1.293372 11 1 0 -1.178446 2.071586 -0.131393 12 6 0 1.510421 -0.018880 0.388041 13 6 0 1.810093 -1.132456 -0.256876 14 1 0 1.819195 0.103519 1.412257 15 1 0 2.355349 -1.928099 0.213883 16 1 0 1.524639 -1.289944 -1.280506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0031838 2.6520920 1.9635410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3314921107 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) = -231.689803803 A.U. after 12 cycles Convg = 0.4516D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635291 -0.001759916 -0.007148574 2 6 -0.003326258 0.004725496 0.005743921 3 1 0.000023817 -0.000247334 -0.000407597 4 1 0.000365208 -0.000391505 0.000349049 5 1 0.001289598 -0.000461748 0.000491001 6 6 0.001117872 0.001063649 0.000812088 7 6 -0.001184202 -0.001266924 -0.000181760 8 1 -0.000260280 -0.000543129 0.001487689 9 1 0.002254508 -0.000605545 -0.000532585 10 1 -0.000058758 -0.000434535 0.001543917 11 1 -0.002146059 0.000937882 -0.000497948 12 6 0.002463649 -0.007368894 0.002452912 13 6 0.000619508 0.005605175 -0.004775060 14 1 -0.001384768 0.000170111 0.000413327 15 1 -0.000447664 0.000138809 0.000434523 16 1 0.000038537 0.000438408 -0.000184904 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368894 RMS 0.002372527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007556292 RMS 0.001615002 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.47D-03 DEPred=-2.87D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9491D+00 Trust test= 8.61D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00283 0.01256 0.01427 Eigenvalues --- 0.02681 0.02681 0.02691 0.02730 0.03981 Eigenvalues --- 0.04534 0.05384 0.05582 0.09076 0.09595 Eigenvalues --- 0.12102 0.12722 0.14860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16096 0.19535 0.21968 Eigenvalues --- 0.22000 0.24200 0.28075 0.28519 0.32859 Eigenvalues --- 0.37020 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37666 Eigenvalues --- 0.53930 0.68125 RFO step: Lambda=-1.60578056D-03 EMin= 2.32448153D-03 Quartic linear search produced a step of 0.22971. Iteration 1 RMS(Cart)= 0.08685456 RMS(Int)= 0.00249660 Iteration 2 RMS(Cart)= 0.00367021 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R2 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R3 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R4 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R5 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R6 2.93507 0.00451 -0.00501 0.00918 0.00417 2.93924 R7 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R8 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R9 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R10 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R11 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R12 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R13 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R14 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R15 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 A1 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A2 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A3 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A4 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A5 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A6 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A7 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A8 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A9 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A10 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A11 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A12 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A13 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A14 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A15 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A16 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A17 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A18 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A19 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A20 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A21 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A22 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A23 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A24 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 D1 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 D2 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D3 0.00260 0.00027 0.00454 -0.00974 -0.00519 -0.00260 D4 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D5 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D6 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D7 -2.45583 0.00121 0.03614 0.09045 0.12658 -2.32925 D8 -1.39226 0.00056 0.03200 0.12208 0.15406 -1.23820 D9 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D10 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D11 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D12 3.11807 -0.00091 -0.02540 -0.08580 -0.11122 3.00685 D13 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 D14 2.99209 -0.00019 -0.03018 -0.05115 -0.08132 2.91078 D15 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 D16 0.89350 0.00019 -0.02837 -0.05595 -0.08422 0.80928 D17 -1.19250 -0.00058 -0.03199 -0.04634 -0.07842 -1.27092 D18 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D19 2.99209 -0.00019 -0.03018 -0.05115 -0.08132 2.91078 D20 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D21 -1.39226 0.00056 0.03200 0.12207 0.15406 -1.23820 D22 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D23 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D24 -2.45583 0.00121 0.03614 0.09045 0.12658 -2.32925 D25 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D26 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D27 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D28 0.00260 0.00027 0.00454 -0.00974 -0.00520 -0.00260 D29 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.303313 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-1.116540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378537 -1.225116 2.654230 2 6 0 -0.937583 -1.537626 1.452008 3 1 0 -1.112678 -0.300068 3.131105 4 1 0 -2.011256 -1.886808 3.214422 5 1 0 -1.212098 -2.480974 1.012386 6 6 0 1.425386 -1.282578 0.588954 7 6 0 -0.007551 -0.679272 0.632717 8 1 0 1.366475 -2.329797 0.317689 9 1 0 1.989128 -0.775097 -0.186707 10 1 0 0.037647 0.325924 1.034290 11 1 0 -0.382795 -0.609118 -0.382795 12 6 0 2.130052 -1.114842 1.911181 13 6 0 2.354346 -2.091288 2.767736 14 1 0 2.424670 -0.109885 2.159761 15 1 0 2.828481 -1.915564 3.714468 16 1 0 2.060065 -3.103432 2.560938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318120 0.000000 3 H 1.074152 2.093221 0.000000 4 H 1.073306 2.093037 1.825412 0.000000 5 H 2.073773 1.076351 3.042237 2.416744 0.000000 6 C 3.482908 2.528544 3.724194 4.366771 2.927758 7 C 2.502811 1.507637 2.758087 3.483989 2.200276 8 H 3.770257 2.687546 4.263955 4.471731 2.674789 9 H 4.428839 3.439837 4.566698 5.367184 3.820431 10 H 2.652453 2.144384 2.472194 3.721177 3.072624 11 H 3.254915 2.129887 3.602184 4.150222 2.477523 12 C 3.588102 3.130491 3.559124 4.409626 3.720768 13 C 3.833738 3.588102 3.919280 4.393156 3.994074 14 H 3.994074 3.720768 3.673215 4.893589 4.490503 15 H 4.393156 4.409626 4.299171 4.865587 4.893589 16 H 3.919280 3.559124 4.272029 4.299171 3.673215 6 7 8 9 10 6 C 0.000000 7 C 1.555378 0.000000 8 H 1.083385 2.170582 0.000000 9 H 1.084893 2.160409 1.749058 0.000000 10 H 2.170582 1.083385 3.054858 2.551737 0.000000 11 H 2.160409 1.084893 2.551737 2.385796 1.749058 12 C 1.507637 2.528544 2.144384 2.129887 2.687546 13 C 2.502811 3.482908 2.652453 3.254915 3.770257 14 H 2.200276 2.927758 3.072624 2.477523 2.674789 15 H 3.483989 4.366771 3.721177 4.150222 4.471731 16 H 2.758087 3.724194 2.472194 3.602184 4.263955 11 12 13 14 15 11 H 0.000000 12 C 3.439837 0.000000 13 C 4.428839 1.318120 0.000000 14 H 3.820431 1.076351 2.073773 0.000000 15 H 5.367184 2.093037 1.073306 2.416744 0.000000 16 H 4.566698 2.093221 1.074152 3.042237 1.825412 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 -1.902896 -1.103919 0.231025 2 6 0 -1.512215 -0.016915 -0.403979 3 1 0 -1.711297 -1.246516 1.278288 4 1 0 -2.417406 -1.899553 -0.273189 5 1 0 -1.707799 0.083952 -1.457593 6 6 0 0.742769 1.113776 -0.230422 7 6 0 -0.742769 1.113776 0.230422 8 1 0 0.784067 1.044975 -1.310831 9 1 0 1.191657 2.059489 0.054393 10 1 0 -0.784067 1.044975 1.310831 11 1 0 -1.191657 2.059489 -0.054393 12 6 0 1.512215 -0.016915 0.403979 13 6 0 1.902896 -1.103919 -0.231025 14 1 0 1.707799 0.083952 1.457593 15 1 0 2.417406 -1.899553 0.273189 16 1 0 1.711297 -1.246515 -1.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1641256 2.5223733 1.9224245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8077860399 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) = -231.690859064 A.U. after 11 cycles Convg = 0.3961D-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 0.000641839 -0.001407234 -0.003154863 2 6 -0.000098940 0.002237173 0.005142368 3 1 -0.000241386 0.000042326 -0.000056818 4 1 -0.000535732 0.000273540 -0.000056433 5 1 0.000047753 0.000024945 -0.000589924 6 6 0.001125368 0.001845218 -0.000096250 7 6 -0.000972532 -0.001376844 -0.001356114 8 1 0.000114584 -0.000779768 0.000536040 9 1 0.000522339 0.000274679 -0.000748546 10 1 -0.000260952 0.000331234 0.000854806 11 1 -0.000353953 0.000241328 -0.000851521 12 6 -0.000737482 -0.004800330 0.002805644 13 6 -0.000119238 0.003008635 -0.001810892 14 1 0.000066063 0.000323838 -0.000491606 15 1 0.000552384 -0.000222483 -0.000101881 16 1 0.000249886 -0.000016259 -0.000024008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142368 RMS 0.001458895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194255 RMS 0.000906662 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7306D+00 Trust test= 9.45D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00341 0.01260 0.01698 Eigenvalues --- 0.02681 0.02682 0.02724 0.02974 0.04085 Eigenvalues --- 0.04566 0.05370 0.05602 0.08956 0.09373 Eigenvalues --- 0.12235 0.12619 0.15003 0.15991 0.16000 Eigenvalues --- 0.16000 0.16008 0.16141 0.19478 0.21947 Eigenvalues --- 0.22002 0.24300 0.28041 0.28519 0.31378 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37270 0.37631 Eigenvalues --- 0.53930 0.60563 RFO step: Lambda=-6.54042135D-04 EMin= 1.91247424D-03 Quartic linear search produced a step of 0.20964. Iteration 1 RMS(Cart)= 0.10981846 RMS(Int)= 0.00384604 Iteration 2 RMS(Cart)= 0.00577553 RMS(Int)= 0.00008325 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00008259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R2 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R3 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R4 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R5 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R6 2.93924 0.00177 0.00087 0.00453 0.00541 2.94465 R7 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R8 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R9 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R10 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R11 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R12 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R13 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R14 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R15 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 A1 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A2 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A3 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A4 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A5 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A6 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A7 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A8 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A9 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A10 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A11 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A12 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A13 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A14 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A15 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A16 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A17 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A18 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A19 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A20 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A21 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A22 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A23 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A24 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 D1 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 D2 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D3 -0.00260 -0.00016 -0.00109 0.00330 0.00225 -0.00034 D4 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D5 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D6 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D7 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D8 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D9 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D10 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D11 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D12 3.00685 -0.00008 -0.02332 0.01412 -0.00921 2.99764 D13 -1.23353 -0.00016 -0.02049 0.01835 -0.00213 -1.23565 D14 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D15 -1.23353 -0.00016 -0.02049 0.01835 -0.00213 -1.23565 D16 0.80928 -0.00025 -0.01765 0.02259 0.00495 0.81424 D17 -1.27092 0.00028 -0.01644 0.03722 0.02078 -1.25014 D18 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D19 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D20 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D21 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D22 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D23 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D24 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D25 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D26 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D27 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D28 -0.00260 -0.00016 -0.00109 0.00331 0.00225 -0.00034 D29 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.399837 0.001800 NO RMS Displacement 0.108745 0.001200 NO Predicted change in Energy=-4.059352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483397 -1.158474 2.623719 2 6 0 -0.938691 -1.531732 1.486932 3 1 0 -1.304311 -0.185655 3.042135 4 1 0 -2.135920 -1.805364 3.178615 5 1 0 -1.145998 -2.511669 1.092698 6 6 0 1.423523 -1.292182 0.609659 7 6 0 -0.010218 -0.683549 0.655055 8 1 0 1.360959 -2.340699 0.342576 9 1 0 1.995530 -0.788138 -0.163995 10 1 0 0.037692 0.320061 1.061388 11 1 0 -0.394151 -0.611256 -0.358436 12 6 0 2.124904 -1.139905 1.935696 13 6 0 2.466938 -2.134234 2.724768 14 1 0 2.342856 -0.127346 2.228774 15 1 0 2.962385 -1.968693 3.662474 16 1 0 2.271649 -3.156707 2.460324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314653 0.000000 3 H 1.074021 2.089081 0.000000 4 H 1.073389 2.090461 1.825831 0.000000 5 H 2.070991 1.076417 3.039032 2.414511 0.000000 6 C 3.538997 2.531215 3.818694 4.419563 2.884946 7 C 2.504286 1.507812 2.760567 3.485031 2.196258 8 H 3.832966 2.693022 4.362969 4.534078 2.622355 9 H 4.473414 3.447919 4.640174 5.410793 3.797240 10 H 2.634512 2.136246 2.445420 3.704682 3.069331 11 H 3.221669 2.132881 3.545901 4.119513 2.506517 12 C 3.673358 3.120982 3.727508 4.488018 3.645707 13 C 4.070315 3.673358 4.256760 4.636857 3.982389 14 H 3.982389 3.645707 3.737216 4.876206 4.375816 15 H 4.636857 4.488018 4.665698 5.123818 4.876206 16 H 4.256760 3.727508 4.685419 4.665698 3.737217 6 7 8 9 10 6 C 0.000000 7 C 1.558239 0.000000 8 H 1.083806 2.173457 0.000000 9 H 1.086183 2.169057 1.752067 0.000000 10 H 2.173457 1.083806 3.057347 2.561796 0.000000 11 H 2.169057 1.086183 2.561796 2.404094 1.752067 12 C 1.507812 2.531215 2.136246 2.132881 2.693022 13 C 2.504286 3.538997 2.634512 3.221669 3.832966 14 H 2.196258 2.884946 3.069331 2.506517 2.622355 15 H 3.485031 4.419562 3.704682 4.119513 4.534078 16 H 2.760567 3.818694 2.445420 3.545901 4.362969 11 12 13 14 15 11 H 0.000000 12 C 3.447919 0.000000 13 C 4.473414 1.314653 0.000000 14 H 3.797240 1.076417 2.070991 0.000000 15 H 5.410793 2.090461 1.073389 2.414511 0.000000 16 H 4.640174 2.089081 1.074021 3.039032 1.825831 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 -2.023772 -1.061794 0.214979 2 6 0 -1.499333 -0.044969 -0.432588 3 1 0 -1.959505 -1.143090 1.283988 4 1 0 -2.544934 -1.849867 -0.294428 5 1 0 -1.589071 0.008440 -1.503927 6 6 0 0.750056 1.094379 -0.210816 7 6 0 -0.750056 1.094379 0.210816 8 1 0 0.820477 1.020856 -1.289829 9 1 0 1.198991 2.037965 0.085655 10 1 0 -0.820477 1.020856 1.289829 11 1 0 -1.198991 2.037965 -0.085655 12 6 0 1.499333 -0.044969 0.432588 13 6 0 2.023772 -1.061794 -0.214979 14 1 0 1.589071 0.008440 1.503927 15 1 0 2.544934 -1.849867 0.294428 16 1 0 1.959505 -1.143090 -1.283988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3796271 2.3618039 1.8597593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7927963542 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) = -231.691279956 A.U. after 12 cycles Convg = 0.3745D-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 -0.001306934 0.000479637 -0.000020936 2 6 -0.000550111 0.000483181 -0.001155327 3 1 0.000205947 -0.000012522 0.000705106 4 1 0.000247624 0.000069572 0.000267335 5 1 0.000538438 -0.000558663 0.000064898 6 6 -0.001774418 0.001057032 0.000840112 7 6 0.001644942 -0.001453807 0.000390238 8 1 -0.000124919 -0.000403864 -0.000690523 9 1 -0.000144313 0.000313800 0.000143803 10 1 0.000228192 0.000720337 -0.000290819 11 1 0.000133405 -0.000347230 -0.000040145 12 6 0.000786659 0.000241726 -0.001092512 13 6 0.001314115 -0.000457612 -0.000047355 14 1 -0.000573994 0.000449690 0.000273010 15 1 -0.000288929 -0.000196153 0.000125175 16 1 -0.000335705 -0.000385125 0.000527941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774418 RMS 0.000672687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001769895 RMS 0.000543809 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= -4.21D-04 DEPred=-4.06D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2226D+00 Trust test= 1.04D+00 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00115 0.00237 0.00393 0.01261 0.01793 Eigenvalues --- 0.02681 0.02682 0.02741 0.03652 0.04094 Eigenvalues --- 0.04732 0.05353 0.05663 0.08971 0.09491 Eigenvalues --- 0.12158 0.12617 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16113 0.20126 0.21928 Eigenvalues --- 0.21952 0.22000 0.28042 0.28519 0.31791 Eigenvalues --- 0.36980 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37336 0.37610 Eigenvalues --- 0.53930 0.64374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.81483043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21921 -0.21921 Iteration 1 RMS(Cart)= 0.15364429 RMS(Int)= 0.00892509 Iteration 2 RMS(Cart)= 0.01212149 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00005280 RMS(Int)= 0.00002263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R2 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R3 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R4 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R5 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R6 2.94465 -0.00129 0.00119 -0.00418 -0.00300 2.94165 R7 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R8 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R9 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R10 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R11 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R12 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R13 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R14 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R15 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 A1 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A2 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A3 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A4 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A5 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A6 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A7 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A8 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A9 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A10 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A11 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A12 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A13 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A14 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A15 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A16 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A17 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A18 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A19 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A20 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A21 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A22 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A23 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A24 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 D1 -3.13332 -0.00055 0.00564 -0.01884 -0.01319 3.13668 D2 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D3 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D4 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D5 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D6 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02340 D7 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D8 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99578 D9 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D10 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D11 0.87375 0.00026 0.00127 0.08159 0.08286 0.95661 D12 2.99764 0.00082 -0.00202 0.08724 0.08523 3.08287 D13 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 D14 2.92364 -0.00021 0.00282 0.07874 0.08156 3.00520 D15 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 D16 0.81424 -0.00010 0.00109 0.08154 0.08263 0.89687 D17 -1.25014 -0.00031 0.00455 0.07594 0.08048 -1.16966 D18 0.87375 0.00026 0.00127 0.08159 0.08286 0.95661 D19 2.92364 -0.00021 0.00282 0.07874 0.08156 3.00520 D20 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D21 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99578 D22 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02340 D23 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D24 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D25 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D26 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D27 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D28 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D29 -3.13332 -0.00055 0.00564 -0.01884 -0.01319 3.13668 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.510288 0.001800 NO RMS Displacement 0.151868 0.001200 NO Predicted change in Energy=-2.624217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606534 -1.054133 2.580691 2 6 0 -0.933994 -1.514975 1.549006 3 1 0 -1.539752 -0.026096 2.885548 4 1 0 -2.245710 -1.685517 3.167792 5 1 0 -1.021657 -2.552717 1.274707 6 6 0 1.423077 -1.292977 0.634548 7 6 0 -0.014527 -0.697326 0.675351 8 1 0 1.375656 -2.331838 0.326236 9 1 0 2.002220 -0.753749 -0.110083 10 1 0 0.026911 0.323199 1.040521 11 1 0 -0.408790 -0.670008 -0.336805 12 6 0 2.109604 -1.189155 1.974379 13 6 0 2.602103 -2.201718 2.653511 14 1 0 2.184132 -0.191664 2.373490 15 1 0 3.079331 -2.066607 3.605286 16 1 0 2.541682 -3.210261 2.288204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314938 0.000000 3 H 1.074364 2.090467 0.000000 4 H 1.073256 2.090491 1.825299 0.000000 5 H 2.072060 1.076955 3.040896 2.415391 0.000000 6 C 3.608748 2.537972 3.930693 4.475646 2.823733 7 C 2.508410 1.509054 2.768002 3.488118 2.194542 8 H 3.950767 2.738049 4.512885 4.648275 2.587565 9 H 4.511496 3.457368 4.695620 5.445875 3.781237 10 H 2.633878 2.135598 2.445519 3.704730 3.070054 11 H 3.177094 2.132156 3.475235 4.085062 2.552874 12 C 3.767696 3.090403 3.937097 4.543057 3.486207 13 C 4.362898 3.767696 4.684243 4.902268 3.893062 14 H 3.893062 3.486207 3.762569 4.741941 4.130251 15 H 4.902268 4.543057 5.100748 5.356556 4.741941 16 H 4.684243 3.937097 5.210934 5.100748 3.762569 6 7 8 9 10 6 C 0.000000 7 C 1.556653 0.000000 8 H 1.084683 2.173964 0.000000 9 H 1.086577 2.165030 1.753089 0.000000 10 H 2.173964 1.084683 3.062440 2.526964 0.000000 11 H 2.165030 1.086577 2.526964 2.423094 1.753089 12 C 1.509054 2.537972 2.135598 2.132156 2.738049 13 C 2.508410 3.608748 2.633878 3.177094 3.950767 14 H 2.194542 2.823733 3.070054 2.552874 2.587565 15 H 3.488118 4.475646 3.704730 4.085062 4.648275 16 H 2.768002 3.930693 2.445519 3.475235 4.512885 11 12 13 14 15 11 H 0.000000 12 C 3.457368 0.000000 13 C 4.511496 1.314938 0.000000 14 H 3.781237 1.076955 2.072060 0.000000 15 H 5.445875 2.090491 1.073256 2.415391 0.000000 16 H 4.695620 2.090467 1.074364 3.040896 1.825299 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 -2.173023 -0.997820 0.191547 2 6 0 -1.474859 -0.094533 -0.460910 3 1 0 -2.280515 -0.965904 1.260044 4 1 0 -2.659916 -1.810324 -0.313082 5 1 0 -1.384747 -0.160432 -1.532064 6 6 0 0.759297 1.074155 -0.171057 7 6 0 -0.759297 1.074155 0.171057 8 1 0 0.887619 1.044135 -1.247705 9 1 0 1.196901 2.001713 0.187813 10 1 0 -0.887619 1.044135 1.247705 11 1 0 -1.196901 2.001713 -0.187813 12 6 0 1.474859 -0.094533 0.460910 13 6 0 2.173023 -0.997820 -0.191547 14 1 0 1.384747 -0.160432 1.532064 15 1 0 2.659916 -1.810324 0.313082 16 1 0 2.280515 -0.965904 -1.260044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7028105 2.1927764 1.7852799 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6505566745 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) = -231.691596936 A.U. after 12 cycles Convg = 0.5504D-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 0.000246286 0.000399247 0.000564610 2 6 0.000504540 -0.000840666 -0.001480275 3 1 -0.000217185 0.000136599 0.000226470 4 1 -0.000166779 0.000131066 -0.000084830 5 1 -0.000109234 -0.000066526 0.000226044 6 6 -0.002124425 0.000221115 0.001218369 7 6 0.001865713 -0.001013913 0.001239994 8 1 -0.000068116 0.000097521 -0.000803571 9 1 -0.000216772 0.000207387 -0.000001103 10 1 0.000224375 0.000381323 -0.000681266 11 1 0.000225298 -0.000181259 -0.000079916 12 6 -0.000266276 0.001570786 -0.000783729 13 6 -0.000323667 -0.000636363 0.000170658 14 1 0.000060346 -0.000083281 0.000238488 15 1 0.000187456 -0.000067703 -0.000111652 16 1 0.000178439 -0.000255333 0.000141710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124425 RMS 0.000668471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002781411 RMS 0.000440405 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.17D-04 DEPred=-2.62D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.4000D+00 1.7672D+00 Trust test= 1.21D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00237 0.00393 0.01264 0.01802 Eigenvalues --- 0.02681 0.02682 0.02712 0.03868 0.04046 Eigenvalues --- 0.04635 0.05343 0.05538 0.09047 0.09505 Eigenvalues --- 0.12154 0.12668 0.14929 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.19423 0.21963 Eigenvalues --- 0.22000 0.22106 0.28053 0.28519 0.32893 Eigenvalues --- 0.36875 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37310 0.37623 Eigenvalues --- 0.53930 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.93007119D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19040 -0.37971 0.18931 Iteration 1 RMS(Cart)= 0.04642612 RMS(Int)= 0.00083098 Iteration 2 RMS(Cart)= 0.00116407 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R2 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R3 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R4 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R5 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R6 2.94165 -0.00278 -0.00159 -0.00768 -0.00928 2.93237 R7 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R8 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R9 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R10 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R11 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R12 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R13 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R14 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R15 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 A1 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A2 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A3 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A4 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A5 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A6 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A7 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A8 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A9 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A10 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A11 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A12 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A13 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A14 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A15 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A16 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A17 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A18 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A19 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A20 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A21 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A22 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A23 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A24 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 D1 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 D2 -0.00600 0.00006 -0.00121 0.00357 0.00238 -0.00362 D3 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D4 -3.13953 -0.00017 0.00642 -0.01472 -0.00829 3.13536 D5 2.14685 0.00010 0.00634 0.02240 0.02877 2.17562 D6 0.02340 -0.00004 0.00380 0.01724 0.02104 0.04444 D7 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D8 -0.99578 0.00012 0.01231 0.01583 0.02814 -0.96764 D9 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D10 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D11 0.95661 0.00025 0.01468 0.04218 0.05686 1.01346 D12 3.08287 0.00067 0.01797 0.04929 0.06727 -3.13305 D13 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09124 D14 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D15 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09124 D16 0.89687 -0.00010 0.01479 0.03890 0.05371 0.95058 D17 -1.16966 -0.00017 0.01139 0.03507 0.04645 -1.12321 D18 0.95661 0.00025 0.01468 0.04218 0.05686 1.01346 D19 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D20 2.14685 0.00010 0.00634 0.02240 0.02877 2.17562 D21 -0.99578 0.00012 0.01231 0.01583 0.02814 -0.96764 D22 0.02340 -0.00004 0.00380 0.01724 0.02104 0.04444 D23 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D24 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D25 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D26 -3.13953 -0.00017 0.00642 -0.01472 -0.00829 3.13536 D27 -0.00600 0.00006 -0.00121 0.00357 0.00238 -0.00362 D28 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D29 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.127115 0.001800 NO RMS Displacement 0.046387 0.001200 NO Predicted change in Energy=-6.396258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625948 -1.024121 2.573244 2 6 0 -0.927766 -1.513061 1.571502 3 1 0 -1.590996 0.017768 2.833863 4 1 0 -2.263869 -1.643897 3.173875 5 1 0 -0.987707 -2.563549 1.341973 6 6 0 1.424086 -1.284543 0.643340 7 6 0 -0.016661 -0.709211 0.677259 8 1 0 1.394756 -2.314470 0.303499 9 1 0 2.001813 -0.717204 -0.081420 10 1 0 0.013539 0.323385 1.008826 11 1 0 -0.411577 -0.716340 -0.335119 12 6 0 2.099370 -1.203345 1.989949 13 6 0 2.624364 -2.223007 2.633905 14 1 0 2.137500 -0.219694 2.426731 15 1 0 3.098516 -2.105087 3.589467 16 1 0 2.604334 -3.219167 2.231488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315297 0.000000 3 H 1.074559 2.092096 0.000000 4 H 1.073230 2.090427 1.824692 0.000000 5 H 2.072008 1.076941 3.041856 2.414583 0.000000 6 C 3.618709 2.538683 3.947800 4.487065 2.817923 7 C 2.506737 1.508628 2.767303 3.486642 2.196212 8 H 3.992668 2.764814 4.555962 4.698325 2.610862 9 H 4.505784 3.456584 4.684798 5.445342 3.791078 10 H 2.636493 2.138970 2.449224 3.707320 3.073738 11 H 3.166703 2.129888 3.460115 4.074848 2.560615 12 C 3.774964 3.071576 3.977702 4.542425 3.435124 13 C 4.416578 3.774964 4.778108 4.951945 3.851249 14 H 3.851249 3.435124 3.758168 4.686004 4.054291 15 H 4.951945 4.542425 5.202785 5.398202 4.686004 16 H 4.778108 3.977702 5.333048 5.202785 3.758169 6 7 8 9 10 6 C 0.000000 7 C 1.551744 0.000000 8 H 1.084943 2.169943 0.000000 9 H 1.086701 2.156362 1.751554 0.000000 10 H 2.169943 1.084943 3.059987 2.494933 0.000000 11 H 2.156362 1.086701 2.494933 2.426688 1.751554 12 C 1.508628 2.538683 2.138970 2.129888 2.764814 13 C 2.506737 3.618709 2.636493 3.166703 3.992668 14 H 2.196212 2.817923 3.073738 2.560615 2.610862 15 H 3.486642 4.487065 3.707320 4.074848 4.698325 16 H 2.767303 3.947800 2.449224 3.460115 4.555962 11 12 13 14 15 11 H 0.000000 12 C 3.456584 0.000000 13 C 4.505784 1.315297 0.000000 14 H 3.791078 1.076941 2.072008 0.000000 15 H 5.445342 2.090427 1.073230 2.414583 0.000000 16 H 4.684798 2.092096 1.074559 3.041856 1.824692 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 -2.200195 -0.981044 0.188897 2 6 0 -1.462804 -0.112140 -0.467812 3 1 0 -2.355646 -0.906176 1.249513 4 1 0 -2.681705 -1.802691 -0.305944 5 1 0 -1.328921 -0.221566 -1.530781 6 6 0 0.760940 1.070998 -0.151486 7 6 0 -0.760940 1.070998 0.151486 8 1 0 0.916342 1.075367 -1.225233 9 1 0 1.188414 1.988182 0.244694 10 1 0 -0.916342 1.075367 1.225233 11 1 0 -1.188414 1.988182 -0.244694 12 6 0 1.462804 -0.112140 0.467812 13 6 0 2.200195 -0.981044 -0.188897 14 1 0 1.328920 -0.221566 1.530781 15 1 0 2.681705 -1.802691 0.305944 16 1 0 2.355646 -0.906176 -1.249513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7837238 2.1682923 1.7747520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5854479462 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) = -231.691660367 A.U. after 11 cycles Convg = 0.2211D-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 -0.000490645 0.000277968 0.000021711 2 6 0.000590402 -0.000260329 -0.000357648 3 1 0.000116287 -0.000016891 0.000159669 4 1 0.000067302 0.000009775 0.000152244 5 1 0.000003024 0.000069536 0.000014356 6 6 -0.000535227 0.000126855 0.000265025 7 6 0.000482296 -0.000289068 0.000237979 8 1 0.000180933 0.000010763 0.000023657 9 1 0.000079289 0.000007978 -0.000205052 10 1 -0.000181149 -0.000011425 -0.000021602 11 1 -0.000038525 0.000116941 -0.000182310 12 6 -0.000527024 0.000454575 -0.000244685 13 6 0.000493724 -0.000268541 -0.000050942 14 1 -0.000001437 -0.000064684 -0.000029401 15 1 -0.000094107 -0.000091916 0.000102464 16 1 -0.000145143 -0.000071537 0.000114534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590402 RMS 0.000240615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547561 RMS 0.000161357 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 7 8 DE= -6.34D-05 DEPred=-6.40D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.9721D+00 5.6980D-01 Trust test= 9.92D-01 RLast= 1.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00121 0.00237 0.00330 0.01262 0.01832 Eigenvalues --- 0.02681 0.02681 0.02701 0.04002 0.04152 Eigenvalues --- 0.04706 0.05343 0.05488 0.09096 0.09822 Eigenvalues --- 0.12160 0.12709 0.14965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16147 0.19752 0.21965 Eigenvalues --- 0.22000 0.22274 0.27610 0.28519 0.29811 Eigenvalues --- 0.36873 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37722 Eigenvalues --- 0.53930 0.62610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.00498882D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89023 0.08264 -0.07997 0.10710 Iteration 1 RMS(Cart)= 0.01814484 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00015642 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R2 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R3 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R4 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R5 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R6 2.93237 -0.00055 0.00052 -0.00161 -0.00109 2.93128 R7 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R8 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R9 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R10 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R11 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R12 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R13 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R14 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R15 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 A1 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A2 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A3 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A4 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A5 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A6 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A7 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A8 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A9 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A10 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A11 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A12 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A13 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A14 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A15 1.90630 0.00019 0.00010 0.00097 0.00108 1.90738 A16 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A17 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A18 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A19 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A20 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A21 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A22 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A23 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A24 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 D1 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 D2 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D3 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D4 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D5 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D6 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D7 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D8 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D9 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D10 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D11 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D12 -3.13305 -0.00009 -0.00871 0.00482 -0.00389 -3.13694 D13 -1.09124 -0.00006 -0.00869 0.00445 -0.00423 -1.09547 D14 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D15 -1.09124 -0.00006 -0.00869 0.00445 -0.00423 -1.09547 D16 0.95058 -0.00002 -0.00867 0.00408 -0.00458 0.94600 D17 -1.12321 0.00017 -0.00951 0.00740 -0.00211 -1.12532 D18 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D19 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D20 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D21 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D22 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D23 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D24 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D25 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D26 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D27 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D28 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D29 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.065980 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-7.459843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609497 -1.033738 2.579451 2 6 0 -0.925494 -1.516726 1.564603 3 1 0 -1.560180 0.003891 2.854349 4 1 0 -2.244253 -1.655521 3.181488 5 1 0 -0.997037 -2.563637 1.322932 6 6 0 1.424994 -1.281246 0.639296 7 6 0 -0.016588 -0.709498 0.671971 8 1 0 1.399021 -2.311920 0.301667 9 1 0 2.002021 -0.714571 -0.086848 10 1 0 0.009860 0.322630 1.005092 11 1 0 -0.410597 -0.715329 -0.340989 12 6 0 2.098222 -1.196235 1.986165 13 6 0 2.606482 -2.217772 2.641289 14 1 0 2.150234 -0.209176 2.413431 15 1 0 3.077145 -2.098841 3.598530 16 1 0 2.569419 -3.217852 2.249956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315695 0.000000 3 H 1.074558 2.092498 0.000000 4 H 1.073303 2.091102 1.824451 0.000000 5 H 2.072327 1.076822 3.042132 2.415462 0.000000 6 C 3.610208 2.537014 3.933103 4.479532 2.824557 7 C 2.506187 1.508151 2.766654 3.486421 2.196102 8 H 3.984123 2.762375 4.542691 4.690169 2.616762 9 H 4.500454 3.455589 4.675052 5.440428 3.794849 10 H 2.634513 2.138030 2.446706 3.705511 3.073338 11 H 3.172967 2.130408 3.471168 4.080944 2.555149 12 C 3.758400 3.069738 3.946891 4.527343 3.448231 13 C 4.379525 3.758400 4.726759 4.913001 3.852667 14 H 3.852667 3.448231 3.742590 4.689706 4.078970 15 H 4.913001 4.527343 5.145879 5.356093 4.689706 16 H 4.726759 3.946891 5.272428 5.145879 3.742590 6 7 8 9 10 6 C 0.000000 7 C 1.551168 0.000000 8 H 1.084877 2.169984 0.000000 9 H 1.086906 2.156529 1.751022 0.000000 10 H 2.169984 1.084877 3.060300 2.497364 0.000000 11 H 2.156529 1.086906 2.497364 2.425967 1.751022 12 C 1.508151 2.537014 2.138030 2.130408 2.762375 13 C 2.506187 3.610208 2.634513 3.172967 3.984123 14 H 2.196102 2.824557 3.073338 2.555149 2.616762 15 H 3.486421 4.479532 3.705511 4.080944 4.690169 16 H 2.766654 3.933103 2.446706 3.471168 4.542691 11 12 13 14 15 11 H 0.000000 12 C 3.455589 0.000000 13 C 4.500454 1.315695 0.000000 14 H 3.794849 1.076822 2.072327 0.000000 15 H 5.440428 2.091102 1.073303 2.415462 0.000000 16 H 4.675052 2.092498 1.074558 3.042132 1.824451 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 -2.181266 -0.988957 0.192714 2 6 0 -1.461884 -0.107237 -0.467674 3 1 0 -2.317316 -0.927481 1.256850 4 1 0 -2.661049 -1.812234 -0.301253 5 1 0 -1.344480 -0.205228 -1.533582 6 6 0 0.760475 1.075188 -0.152341 7 6 0 -0.760475 1.075188 0.152341 8 1 0 0.915459 1.077568 -1.226089 9 1 0 1.188783 1.993410 0.241088 10 1 0 -0.915459 1.077568 1.226089 11 1 0 -1.188783 1.993410 -0.241088 12 6 0 1.461884 -0.107237 0.467674 13 6 0 2.181266 -0.988957 -0.192714 14 1 0 1.344480 -0.205228 1.533582 15 1 0 2.661049 -1.812234 0.301253 16 1 0 2.317316 -0.927481 -1.256850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7287546 2.1916669 1.7861953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7579184946 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) = -231.691665945 A.U. after 10 cycles Convg = 0.5772D-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 0.000153547 -0.000087402 0.000065249 2 6 -0.000153918 0.000060473 0.000015459 3 1 -0.000043766 0.000030570 -0.000044241 4 1 -0.000031507 0.000018360 -0.000031968 5 1 0.000035995 -0.000018286 0.000022797 6 6 -0.000146401 0.000071733 -0.000024539 7 6 0.000152489 -0.000053070 -0.000033335 8 1 0.000005795 -0.000044800 0.000013894 9 1 0.000023390 0.000006634 -0.000021134 10 1 -0.000011029 0.000028760 0.000035846 11 1 -0.000018532 0.000008252 -0.000025024 12 6 0.000151630 -0.000067503 0.000006339 13 6 -0.000168134 0.000042704 0.000073354 14 1 -0.000040699 0.000003880 0.000021876 15 1 0.000038032 0.000001638 -0.000030042 16 1 0.000053108 -0.000001942 -0.000044531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168134 RMS 0.000065454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081843 RMS 0.000028320 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 7 8 9 DE= -5.58D-06 DEPred=-7.46D-06 R= 7.48D-01 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.9721D+00 2.0442D-01 Trust test= 7.48D-01 RLast= 6.81D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00132 0.00237 0.00346 0.01262 0.01916 Eigenvalues --- 0.02681 0.02681 0.02732 0.04005 0.04509 Eigenvalues --- 0.04669 0.05341 0.05534 0.09092 0.09667 Eigenvalues --- 0.12128 0.12705 0.14928 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.19794 0.21668 Eigenvalues --- 0.21961 0.22000 0.27600 0.28519 0.28985 Eigenvalues --- 0.36870 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37248 0.37602 Eigenvalues --- 0.53930 0.63379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34901398D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84328 0.19584 -0.02057 -0.01822 -0.00032 Iteration 1 RMS(Cart)= 0.00887274 RMS(Int)= 0.00003452 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R2 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R3 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R4 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R5 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R6 2.93128 -0.00008 -0.00025 -0.00045 -0.00070 2.93059 R7 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R8 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R9 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R10 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R11 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R12 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R13 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R14 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R15 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 A1 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A2 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A3 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A4 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A5 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A6 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A7 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A8 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A9 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A10 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A11 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A12 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A13 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A14 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A15 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A16 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A17 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A18 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A19 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A20 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A21 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A22 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A23 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A24 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 D1 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 D2 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D3 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D4 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D5 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D6 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D7 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D8 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D9 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D10 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D11 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D12 -3.13694 -0.00002 0.00482 0.00067 0.00549 -3.13145 D13 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 D14 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D15 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 D16 0.94600 0.00001 0.00435 0.00124 0.00560 0.95159 D17 -1.12532 0.00003 0.00365 0.00252 0.00617 -1.11915 D18 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D19 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D20 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D21 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D22 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D23 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D24 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D25 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D26 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D27 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D28 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D29 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.028297 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.115101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614415 -1.028257 2.577313 2 6 0 -0.924308 -1.515519 1.568643 3 1 0 -1.572806 0.012081 2.843222 4 1 0 -2.248325 -1.648512 3.181794 5 1 0 -0.988586 -2.564850 1.335540 6 6 0 1.424898 -1.281054 0.640451 7 6 0 -0.016700 -0.710329 0.672795 8 1 0 1.400191 -2.310971 0.300235 9 1 0 2.002662 -0.712267 -0.083562 10 1 0 0.009042 0.322757 1.003186 11 1 0 -0.411705 -0.719065 -0.339835 12 6 0 2.096370 -1.199481 1.988449 13 6 0 2.612040 -2.221293 2.637350 14 1 0 2.139496 -0.214968 2.422544 15 1 0 3.081504 -2.104967 3.595487 16 1 0 2.584393 -3.218847 2.238771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315708 0.000000 3 H 1.074589 2.092526 0.000000 4 H 1.073292 2.091164 1.824426 0.000000 5 H 2.072386 1.076831 3.042202 2.415631 0.000000 6 C 3.612861 2.536786 3.938353 4.481743 2.820671 7 C 2.506184 1.508187 2.766604 3.486462 2.196143 8 H 3.989772 2.764940 4.549952 4.696158 2.615829 9 H 4.501483 3.455741 4.677041 5.441507 3.793873 10 H 2.634146 2.137789 2.446322 3.705123 3.073109 11 H 3.170467 2.130584 3.466205 4.079083 2.558631 12 C 3.761118 3.066042 3.957446 4.527922 3.436201 13 C 4.392022 3.761118 4.747977 4.924190 3.844118 14 H 3.844118 3.436201 3.742955 4.678086 4.060594 15 H 4.924190 4.527922 5.168211 5.365312 4.678086 16 H 4.747977 3.957446 5.299675 5.168211 3.742955 6 7 8 9 10 6 C 0.000000 7 C 1.550799 0.000000 8 H 1.084937 2.169893 0.000000 9 H 1.086979 2.156363 1.751036 0.000000 10 H 2.169893 1.084937 3.060386 2.495360 0.000000 11 H 2.156363 1.086979 2.495360 2.427939 1.751036 12 C 1.508187 2.536786 2.137789 2.130584 2.764940 13 C 2.506184 3.612861 2.634146 3.170467 3.989772 14 H 2.196143 2.820671 3.073109 2.558631 2.615829 15 H 3.486462 4.481743 3.705123 4.079083 4.696158 16 H 2.766604 3.938353 2.446322 3.466205 4.549952 11 12 13 14 15 11 H 0.000000 12 C 3.455741 0.000000 13 C 4.501483 1.315708 0.000000 14 H 3.793873 1.076831 2.072386 0.000000 15 H 5.441507 2.091164 1.073292 2.415631 0.000000 16 H 4.677041 2.092526 1.074589 3.042202 1.824426 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 -2.187685 -0.985493 0.191054 2 6 0 -1.459651 -0.110320 -0.468587 3 1 0 -2.334752 -0.915445 1.253225 4 1 0 -2.665634 -1.810533 -0.301723 5 1 0 -1.331731 -0.216440 -1.532513 6 6 0 0.760757 1.074398 -0.149975 7 6 0 -0.760757 1.074398 0.149975 8 1 0 0.919321 1.079585 -1.223250 9 1 0 1.188522 1.991320 0.247259 10 1 0 -0.919321 1.079585 1.223250 11 1 0 -1.188522 1.991320 -0.247259 12 6 0 1.459651 -0.110320 0.468587 13 6 0 2.187685 -0.985493 -0.191054 14 1 0 1.331731 -0.216440 1.532513 15 1 0 2.665634 -1.810533 0.301723 16 1 0 2.334752 -0.915445 -1.253225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476222 2.1856056 1.7834205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7339381796 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) = -231.691666965 A.U. after 9 cycles Convg = 0.7306D-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 0.000010263 -0.000019432 -0.000052118 2 6 -0.000055114 -0.000029378 0.000095218 3 1 0.000017609 0.000001236 0.000000017 4 1 0.000005435 -0.000003532 -0.000008826 5 1 -0.000007382 0.000002008 0.000006000 6 6 0.000008018 0.000013206 -0.000065870 7 6 0.000005379 0.000027845 -0.000061425 8 1 -0.000013773 -0.000007056 0.000001582 9 1 -0.000005763 -0.000002358 0.000005100 10 1 0.000012772 0.000003987 0.000007936 11 1 0.000004542 -0.000001383 0.000006500 12 6 0.000034256 -0.000034533 0.000102962 13 6 -0.000001405 0.000046578 -0.000032058 14 1 0.000006226 -0.000005553 0.000004993 15 1 -0.000003876 0.000008309 -0.000005987 16 1 -0.000017187 0.000000057 -0.000004025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102962 RMS 0.000029984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072225 RMS 0.000018436 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.02D-06 DEPred=-1.12D-06 R= 9.15D-01 SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.9721D+00 1.0492D-01 Trust test= 9.15D-01 RLast= 3.50D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00140 0.00237 0.00346 0.01262 0.01946 Eigenvalues --- 0.02681 0.02681 0.02775 0.04004 0.04515 Eigenvalues --- 0.04596 0.05340 0.05527 0.09093 0.09791 Eigenvalues --- 0.12050 0.12705 0.15147 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16205 0.19709 0.21561 Eigenvalues --- 0.21961 0.22000 0.28070 0.28519 0.28671 Eigenvalues --- 0.36775 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37738 Eigenvalues --- 0.53930 0.64323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.13503693D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82564 0.14711 0.02693 -0.00156 0.00188 Iteration 1 RMS(Cart)= 0.00126758 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R2 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R3 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R4 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R5 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R6 2.93059 0.00000 0.00016 -0.00011 0.00005 2.93063 R7 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R8 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R9 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R10 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R11 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R12 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R13 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R14 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A2 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A3 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A4 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A5 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A6 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A7 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A8 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A9 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A10 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A11 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A12 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A13 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A14 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A15 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A16 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A17 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A18 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A19 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A20 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A21 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A22 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A23 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A24 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 D1 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 D2 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D3 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D4 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D5 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D6 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D7 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D8 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D9 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D10 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D11 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D12 -3.13145 0.00000 -0.00103 -0.00002 -0.00105 -3.13250 D13 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 D14 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D15 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 D16 0.95159 0.00000 -0.00102 0.00004 -0.00099 0.95060 D17 -1.11915 0.00000 -0.00118 0.00030 -0.00088 -1.12003 D18 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D19 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D20 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D21 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D22 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D23 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D24 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D25 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D26 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D27 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D28 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D29 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.148682D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613731 -1.029069 2.577577 2 6 0 -0.924545 -1.515803 1.568091 3 1 0 -1.570859 0.010906 2.844702 4 1 0 -2.247888 -1.649460 3.181645 5 1 0 -0.989892 -2.564811 1.333853 6 6 0 1.424913 -1.281039 0.640269 7 6 0 -0.016679 -0.710234 0.672639 8 1 0 1.399946 -2.311117 0.300543 9 1 0 2.002563 -0.712623 -0.084101 10 1 0 0.009215 0.322683 1.003561 11 1 0 -0.411528 -0.718470 -0.340038 12 6 0 2.096689 -1.198946 1.988220 13 6 0 2.611270 -2.220744 2.637900 14 1 0 2.141098 -0.214104 2.421429 15 1 0 3.081047 -2.104083 3.595834 16 1 0 2.582133 -3.218629 2.240258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315656 0.000000 3 H 1.074589 2.092438 0.000000 4 H 1.073284 2.091090 1.824477 0.000000 5 H 2.072324 1.076827 3.042122 2.415523 0.000000 6 C 3.612480 2.536912 3.937423 4.481495 2.821420 7 C 2.506196 1.508309 2.766474 3.486481 2.196316 8 H 3.988832 2.764500 4.548650 4.695234 2.615992 9 H 4.501361 3.455835 4.676615 5.441424 3.794203 10 H 2.634144 2.137903 2.446148 3.705119 3.073260 11 H 3.170843 2.130700 3.466787 4.079364 2.558397 12 C 3.760774 3.066718 3.955782 4.527977 3.438134 13 C 4.390258 3.760774 4.744811 4.922747 3.845424 14 H 3.845424 3.438134 3.742781 4.679890 4.063464 15 H 4.922747 4.527977 5.165037 5.364306 4.679890 16 H 4.744811 3.955782 5.295526 5.165037 3.742781 6 7 8 9 10 6 C 0.000000 7 C 1.550824 0.000000 8 H 1.084941 2.169817 0.000000 9 H 1.086963 2.156386 1.751079 0.000000 10 H 2.169817 1.084941 3.060272 2.495657 0.000000 11 H 2.156386 1.086963 2.495657 2.427627 1.751079 12 C 1.508309 2.536912 2.137903 2.130700 2.764500 13 C 2.506196 3.612480 2.634144 3.170843 3.988832 14 H 2.196316 2.821420 3.073260 2.558397 2.615992 15 H 3.486481 4.481495 3.705119 4.079364 4.695234 16 H 2.766474 3.937423 2.446148 3.466787 4.548650 11 12 13 14 15 11 H 0.000000 12 C 3.455835 0.000000 13 C 4.501361 1.315656 0.000000 14 H 3.794203 1.076827 2.072324 0.000000 15 H 5.441424 2.091090 1.073284 2.415523 0.000000 16 H 4.676615 2.092438 1.074589 3.042122 1.824477 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 -2.186774 -0.985958 0.191341 2 6 0 -1.460033 -0.109943 -0.468503 3 1 0 -2.332072 -0.917047 1.253830 4 1 0 -2.665148 -1.810672 -0.301551 5 1 0 -1.333683 -0.214996 -1.532718 6 6 0 0.760704 1.074542 -0.150312 7 6 0 -0.760704 1.074542 0.150312 8 1 0 0.918648 1.079190 -1.223684 9 1 0 1.188566 1.991677 0.246279 10 1 0 -0.918648 1.079190 1.223684 11 1 0 -1.188566 1.991677 -0.246279 12 6 0 1.460033 -0.109943 0.468503 13 6 0 2.186774 -0.985958 -0.191341 14 1 0 1.333683 -0.214996 1.532718 15 1 0 2.665148 -1.810672 0.301551 16 1 0 2.332072 -0.917047 -1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448235 2.1864054 1.7837914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353170250 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) = -231.691667021 A.U. after 8 cycles Convg = 0.8621D-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 0.000002626 0.000003244 0.000000933 2 6 0.000002469 -0.000000741 -0.000001280 3 1 -0.000003435 0.000000675 -0.000000317 4 1 0.000000220 0.000001031 0.000002256 5 1 0.000002198 0.000001392 -0.000006198 6 6 -0.000005780 0.000001288 -0.000002465 7 6 0.000006208 0.000000027 -0.000001611 8 1 0.000004845 -0.000003965 0.000003102 9 1 0.000003194 -0.000001721 0.000005025 10 1 -0.000005575 0.000001726 0.000003841 11 1 -0.000004184 -0.000001312 0.000004380 12 6 -0.000002221 0.000001493 -0.000001054 13 6 -0.000002552 -0.000003018 -0.000001632 14 1 -0.000000901 0.000002587 -0.000006139 15 1 -0.000000580 -0.000002131 0.000001153 16 1 0.000003467 -0.000000575 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000003019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008181 RMS 0.000003285 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.62D-08 DEPred=-6.15D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.06D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00237 0.00348 0.01262 0.01912 Eigenvalues --- 0.02681 0.02681 0.02883 0.04005 0.04570 Eigenvalues --- 0.04600 0.05340 0.05440 0.09093 0.10038 Eigenvalues --- 0.12188 0.12705 0.15319 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16580 0.20060 0.21091 Eigenvalues --- 0.21961 0.22000 0.28402 0.28519 0.29822 Eigenvalues --- 0.36731 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37707 Eigenvalues --- 0.53930 0.65164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73038420D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87852 0.12573 -0.00174 -0.00533 0.00283 Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R6 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R7 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R8 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R9 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R10 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R11 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R12 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A2 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A3 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A4 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A5 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A6 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A7 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A8 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A9 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A10 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A11 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A12 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A13 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A14 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A15 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A16 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A17 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A18 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A19 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A20 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A21 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A22 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A23 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A24 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 D1 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 D2 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D3 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D4 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D5 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D6 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D7 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D8 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D9 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D10 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D11 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D12 -3.13250 -0.00001 -0.00005 -0.00001 -0.00006 -3.13256 D13 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 D14 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D15 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 D16 0.95060 0.00001 -0.00002 0.00008 0.00006 0.95066 D17 -1.12003 0.00000 0.00000 0.00001 0.00000 -1.12003 D18 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D19 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D20 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D21 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D22 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D23 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D24 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D25 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D26 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D27 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D28 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D29 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.478244D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.087 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5083 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R11 R(7,11) 1.087 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8375 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3004 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.7037 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.9762 -DE/DX = 0.0 ! ! A6 A(5,2,7) 115.3202 -DE/DX = 0.0 ! ! A7 A(7,6,8) 109.5481 -DE/DX = 0.0 ! ! A8 A(7,6,9) 108.3872 -DE/DX = 0.0 ! ! A9 A(7,6,12) 112.0445 -DE/DX = 0.0 ! ! A10 A(8,6,9) 107.4607 -DE/DX = 0.0 ! ! A11 A(8,6,12) 109.9843 -DE/DX = 0.0 ! ! A12 A(9,6,12) 109.2937 -DE/DX = 0.0 ! ! A13 A(2,7,6) 112.0445 -DE/DX = 0.0 ! ! A14 A(2,7,10) 109.9843 -DE/DX = 0.0 ! ! A15 A(2,7,11) 109.2937 -DE/DX = 0.0 ! ! A16 A(6,7,10) 109.5481 -DE/DX = 0.0 ! ! A17 A(6,7,11) 108.3872 -DE/DX = 0.0 ! ! A18 A(10,7,11) 107.4607 -DE/DX = 0.0 ! ! A19 A(6,12,13) 124.9762 -DE/DX = 0.0 ! ! A20 A(6,12,14) 115.3202 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7037 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8375 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3004 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.7124 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -0.3314 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.1142 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) 179.842 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) 123.9338 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) 1.8354 -DE/DX = 0.0 ! ! D7 D(1,2,7,11) -115.9125 -DE/DX = 0.0 ! ! D8 D(5,2,7,6) -56.1083 -DE/DX = 0.0 ! ! D9 D(5,2,7,10) -178.2066 -DE/DX = 0.0 ! ! D10 D(5,2,7,11) 64.0454 -DE/DX = 0.0 ! ! D11 D(8,6,7,2) 58.1739 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.479 -DE/DX = 0.0 ! ! D13 D(8,6,7,11) -62.5067 -DE/DX = 0.0 ! ! D14 D(9,6,7,2) 175.1462 -DE/DX = 0.0 ! ! D15 D(9,6,7,10) -62.5067 -DE/DX = 0.0 ! ! D16 D(9,6,7,11) 54.4656 -DE/DX = 0.0 ! ! D17 D(12,6,7,2) -64.1732 -DE/DX = 0.0 ! ! D18 D(12,6,7,10) 58.1739 -DE/DX = 0.0 ! ! D19 D(12,6,7,11) 175.1462 -DE/DX = 0.0 ! ! D20 D(7,6,12,13) 123.9338 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -56.1083 -DE/DX = 0.0 ! ! D22 D(8,6,12,13) 1.8354 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) -178.2066 -DE/DX = 0.0 ! ! D24 D(9,6,12,13) -115.9125 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) 64.0454 -DE/DX = 0.0 ! ! D26 D(6,12,13,15) 179.842 -DE/DX = 0.0 ! ! D27 D(6,12,13,16) -0.3314 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1142 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613731 -1.029069 2.577577 2 6 0 -0.924545 -1.515803 1.568091 3 1 0 -1.570859 0.010906 2.844702 4 1 0 -2.247888 -1.649460 3.181645 5 1 0 -0.989892 -2.564811 1.333853 6 6 0 1.424913 -1.281039 0.640269 7 6 0 -0.016679 -0.710234 0.672639 8 1 0 1.399946 -2.311117 0.300543 9 1 0 2.002563 -0.712623 -0.084101 10 1 0 0.009215 0.322683 1.003561 11 1 0 -0.411528 -0.718470 -0.340038 12 6 0 2.096689 -1.198946 1.988220 13 6 0 2.611270 -2.220744 2.637900 14 1 0 2.141098 -0.214104 2.421429 15 1 0 3.081047 -2.104083 3.595834 16 1 0 2.582133 -3.218629 2.240258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315656 0.000000 3 H 1.074589 2.092438 0.000000 4 H 1.073284 2.091090 1.824477 0.000000 5 H 2.072324 1.076827 3.042122 2.415523 0.000000 6 C 3.612480 2.536912 3.937423 4.481495 2.821420 7 C 2.506196 1.508309 2.766474 3.486481 2.196316 8 H 3.988832 2.764500 4.548650 4.695234 2.615992 9 H 4.501361 3.455835 4.676615 5.441424 3.794203 10 H 2.634144 2.137903 2.446148 3.705119 3.073260 11 H 3.170843 2.130700 3.466787 4.079364 2.558397 12 C 3.760774 3.066718 3.955782 4.527977 3.438134 13 C 4.390258 3.760774 4.744811 4.922747 3.845424 14 H 3.845424 3.438134 3.742781 4.679890 4.063464 15 H 4.922747 4.527977 5.165037 5.364306 4.679890 16 H 4.744811 3.955782 5.295526 5.165037 3.742781 6 7 8 9 10 6 C 0.000000 7 C 1.550824 0.000000 8 H 1.084941 2.169817 0.000000 9 H 1.086963 2.156386 1.751079 0.000000 10 H 2.169817 1.084941 3.060272 2.495657 0.000000 11 H 2.156386 1.086963 2.495657 2.427627 1.751079 12 C 1.508309 2.536912 2.137903 2.130700 2.764500 13 C 2.506196 3.612480 2.634144 3.170843 3.988832 14 H 2.196316 2.821420 3.073260 2.558397 2.615992 15 H 3.486481 4.481495 3.705119 4.079364 4.695234 16 H 2.766474 3.937423 2.446148 3.466787 4.548650 11 12 13 14 15 11 H 0.000000 12 C 3.455835 0.000000 13 C 4.501361 1.315656 0.000000 14 H 3.794203 1.076827 2.072324 0.000000 15 H 5.441424 2.091090 1.073284 2.415523 0.000000 16 H 4.676615 2.092438 1.074589 3.042122 1.824477 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 -2.186774 -0.985958 0.191341 2 6 0 -1.460033 -0.109943 -0.468503 3 1 0 -2.332072 -0.917047 1.253830 4 1 0 -2.665148 -1.810672 -0.301551 5 1 0 -1.333683 -0.214996 -1.532718 6 6 0 0.760704 1.074542 -0.150312 7 6 0 -0.760704 1.074542 0.150312 8 1 0 0.918648 1.079190 -1.223684 9 1 0 1.188566 1.991677 0.246279 10 1 0 -0.918648 1.079190 1.223684 11 1 0 -1.188566 1.991677 -0.246279 12 6 0 1.460033 -0.109943 0.468503 13 6 0 2.186774 -0.985958 -0.191341 14 1 0 1.333683 -0.214996 1.532718 15 1 0 2.665148 -1.810672 0.301551 16 1 0 2.332072 -0.917047 -1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448235 2.1864054 1.7837914 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.549004 0.399978 0.396375 -0.040210 0.000848 2 C 0.549004 5.266724 -0.055068 -0.051148 0.398152 -0.090288 3 H 0.399978 -0.055068 0.472000 -0.021816 0.002328 0.000001 4 H 0.396375 -0.051148 -0.021816 0.467185 -0.002165 -0.000071 5 H -0.040210 0.398152 0.002328 -0.002165 0.461023 -0.000404 6 C 0.000848 -0.090288 0.000001 -0.000071 -0.000404 5.458624 7 C -0.078343 0.267087 -0.001964 0.002631 -0.041258 0.248411 8 H 0.000080 -0.001258 0.000004 0.000001 0.001945 0.391220 9 H -0.000049 0.003922 0.000000 0.000001 -0.000024 0.387700 10 H 0.001954 -0.050525 0.002358 0.000056 0.002267 -0.041203 11 H 0.000533 -0.048812 0.000080 -0.000064 -0.000154 -0.045029 12 C 0.000696 0.001765 0.000027 0.000006 0.000186 0.267087 13 C -0.000064 0.000696 0.000000 0.000004 0.000060 -0.078343 14 H 0.000060 0.000186 0.000028 0.000001 0.000019 -0.041258 15 H 0.000004 0.000006 0.000000 0.000000 0.000001 0.002631 16 H 0.000000 0.000027 0.000000 0.000000 0.000028 -0.001964 7 8 9 10 11 12 1 C -0.078343 0.000080 -0.000049 0.001954 0.000533 0.000696 2 C 0.267087 -0.001258 0.003922 -0.050525 -0.048812 0.001765 3 H -0.001964 0.000004 0.000000 0.002358 0.000080 0.000027 4 H 0.002631 0.000001 0.000001 0.000056 -0.000064 0.000006 5 H -0.041258 0.001945 -0.000024 0.002267 -0.000154 0.000186 6 C 0.248411 0.391220 0.387700 -0.041203 -0.045029 0.267087 7 C 5.458624 -0.041203 -0.045029 0.391220 0.387700 -0.090288 8 H -0.041203 0.501010 -0.023225 0.002908 -0.001294 -0.050525 9 H -0.045029 -0.023225 0.503818 -0.001294 -0.001409 -0.048812 10 H 0.391220 0.002908 -0.001294 0.501010 -0.023225 -0.001258 11 H 0.387700 -0.001294 -0.001409 -0.023225 0.503818 0.003922 12 C -0.090288 -0.050525 -0.048812 -0.001258 0.003922 5.266724 13 C 0.000848 0.001954 0.000533 0.000080 -0.000049 0.549004 14 H -0.000404 0.002267 -0.000154 0.001945 -0.000024 0.398152 15 H -0.000071 0.000056 -0.000064 0.000001 0.000001 -0.051148 16 H 0.000001 0.002358 0.000080 0.000004 0.000000 -0.055068 13 14 15 16 1 C -0.000064 0.000060 0.000004 0.000000 2 C 0.000696 0.000186 0.000006 0.000027 3 H 0.000000 0.000028 0.000000 0.000000 4 H 0.000004 0.000001 0.000000 0.000000 5 H 0.000060 0.000019 0.000001 0.000028 6 C -0.078343 -0.041258 0.002631 -0.001964 7 C 0.000848 -0.000404 -0.000071 0.000001 8 H 0.001954 0.002267 0.000056 0.002358 9 H 0.000533 -0.000154 -0.000064 0.000080 10 H 0.000080 0.001945 0.000001 0.000004 11 H -0.000049 -0.000024 0.000001 0.000000 12 C 0.549004 0.398152 -0.051148 -0.055068 13 C 5.187662 -0.040210 0.396375 0.399978 14 H -0.040210 0.461023 -0.002165 0.002328 15 H 0.396375 -0.002165 0.467185 -0.021816 16 H 0.399978 0.002328 -0.021816 0.472000 Mulliken atomic charges: 1 1 C -0.418527 2 C -0.190471 3 H 0.202045 4 H 0.209005 5 H 0.218205 6 C -0.457962 7 C -0.457962 8 H 0.213699 9 H 0.224007 10 H 0.213699 11 H 0.224007 12 C -0.190471 13 C -0.418527 14 H 0.218205 15 H 0.209005 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 2 C 0.027734 6 C -0.020257 7 C -0.020257 12 C 0.027734 13 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3907 ZZ= -36.3677 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4403 ZZ= 2.4633 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2193 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8678 YYZ= 0.0000 XYZ= -0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2270 YYYY= -250.2898 ZZZZ= -92.9468 XXXY= 0.0000 XXXZ= -8.4439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2485 ZZZY= 0.0000 XXYY= -136.6735 XXZZ= -121.0332 YYZZ= -59.6689 XXYZ= 0.0000 YYXZ= 3.8715 ZZXY= 0.0000 N-N= 2.187353170250D+02 E-N=-9.757216353586D+02 KE= 2.312792640138D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche2||0,1|C,-1. 613730989,-1.0290687618,2.5775772201|C,-0.9245446373,-1.5158027882,1.5 680913687|H,-1.5708590892,0.0109063196,2.8447021795|H,-2.2478881101,-1 .6494602347,3.1816445136|H,-0.9898919697,-2.5648107622,1.3338532151|C, 1.4249132486,-1.281039401,0.6402687917|C,-0.0166794971,-0.7102338539,0 .6726389932|H,1.3999456187,-2.3111165494,0.3005430154|H,2.0025629408,- 0.7126232986,-0.0841009596|H,0.0092146517,0.3226825353,1.0035606504|H, -0.4115275828,-0.718469657,-0.3400380182|C,2.0966892829,-1.1989458681, 1.9882201962|C,2.6112699898,-2.2207443638,2.6379001591|H,2.1410975777, -0.2141038743,2.421428768|H,3.0810467555,-2.1040828464,3.5958343999|H, 2.5821333594,-3.2186288555,2.240257717||Version=EM64W-G09RevC.01|State =1-A|HF=-231.691667|RMSD=8.621e-009|RMSF=3.019e-006|Dipole=0.0149157,0 .0457079,-0.1417343|Quadrupole=-2.1730147,1.7095856,0.463429,0.2949418 ,-0.1680149,0.4767966|PG=C01 [X(C6H10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:21:47 2013.