Entering Link 1 = C:\G09W\l1.exe PID= 2656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\6-31g\app Ci\app_Ci_631g.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------- app_Ci_631g ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.27571 1.67036 0.09598 C 0.54077 0.16527 -0.09389 H 0.93634 2.23086 -0.53196 H 0.44465 1.93604 1.11861 H -0.11985 -0.39523 0.53405 H 0.37184 -0.10041 -1.11652 C -1.1833 1.98636 -0.2822 C -1.50524 3.20429 -0.78177 H -1.94285 1.2443 -0.15053 H -2.51897 3.42385 -1.04453 H -0.74569 3.94635 -0.91344 C 1.99979 -0.15074 0.28429 C 2.32172 -1.36867 0.78386 H 2.75933 0.59132 0.15262 H 3.33545 -1.58823 1.04662 H 1.56217 -2.11073 0.91553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 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(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 150.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 30.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -150.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.0002 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 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-06 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 0.275711 1.670356 0.095983 2 6 0 0.540773 0.165268 -0.093892 3 1 0 0.936338 2.230857 -0.531959 4 1 0 0.444647 1.936037 1.118614 5 1 0 -0.119855 -0.395234 0.534050 6 1 0 0.371836 -0.100414 -1.116522 7 6 0 -1.183303 1.986358 -0.282201 8 6 0 -1.505237 3.204290 -0.781768 9 1 0 -1.942849 1.244299 -0.150531 10 1 0 -2.518967 3.423850 -1.044532 11 1 0 -0.745691 3.946351 -0.913435 12 6 0 1.999786 -0.150735 0.284292 13 6 0 2.321720 -1.368667 0.783859 14 1 0 2.759332 0.591324 0.152622 15 1 0 3.335450 -1.588228 1.046621 16 1 0 1.562173 -2.110726 0.915530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.727598 2.640315 3.003658 4.075197 9 H 2.272510 2.708485 3.067328 2.790944 2.545589 10 H 3.490808 4.569911 3.691218 3.959267 4.778395 11 H 2.691159 4.077159 2.432625 3.096367 4.619117 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 4.075197 3.815302 2.640315 14 H 2.708485 2.272510 2.545589 2.845902 3.067328 15 H 4.569911 3.490808 4.778395 4.558768 3.691219 16 H 4.077159 2.691159 4.619116 4.203142 2.432624 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.815302 1.355200 0.000000 9 H 2.845902 1.070000 2.105120 0.000000 10 H 4.558767 2.105120 1.070000 2.425200 0.000000 11 H 4.203143 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.967682 4.204707 5.912914 13 C 3.003658 4.967682 6.165121 5.087949 7.052906 14 H 2.790944 4.204707 5.087949 4.756972 6.108749 15 H 3.959266 5.912915 7.052906 6.108750 7.985490 16 H 3.096368 5.075263 6.367042 4.967682 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967682 1.070000 2.105120 0.000000 15 H 7.150461 2.105120 1.070000 2.425200 0.000000 16 H 6.734948 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604112 0.413094 0.239379 2 6 0 0.604112 -0.413094 -0.239379 3 1 0 -0.705598 1.284486 -0.373219 4 1 0 -0.453884 0.707971 1.256914 5 1 0 0.705598 -1.284486 0.373219 6 1 0 0.453884 -0.707971 -1.256914 7 6 0 -1.882488 -0.439273 0.135328 8 6 0 -3.077006 0.156562 -0.098497 9 1 0 -1.827576 -1.501943 0.247648 10 1 0 -3.965228 -0.435667 -0.170792 11 1 0 -3.131918 1.219233 -0.210814 12 6 0 1.882488 0.439273 -0.135328 13 6 0 3.077006 -0.156562 0.098496 14 1 0 1.827576 1.501943 -0.247649 15 1 0 3.965229 0.435667 0.170789 16 1 0 3.131918 -1.219232 0.210818 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753050 1.3077883 1.2564106 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800215 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914760. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.547701444 A.U. after 12 cycles Convg = 0.4282D-08 -V/T = 2.0052 ********************************************************************** 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 -- -10.18335 -10.18335 -10.17590 -10.17577 -10.16764 Alpha occ. eigenvalues -- -10.16764 -0.81012 -0.76709 -0.71229 -0.62570 Alpha occ. eigenvalues -- -0.56938 -0.55063 -0.47175 -0.46425 -0.44507 Alpha occ. eigenvalues -- -0.41303 -0.39952 -0.37626 -0.35800 -0.34960 Alpha occ. eigenvalues -- -0.32033 -0.25036 -0.24737 Alpha virt. eigenvalues -- 0.01277 0.02468 0.11891 0.11962 0.12548 Alpha virt. eigenvalues -- 0.14381 0.15245 0.16335 0.18393 0.20360 Alpha virt. eigenvalues -- 0.20684 0.21285 0.25724 0.27878 0.31093 Alpha virt. eigenvalues -- 0.35045 0.35208 0.51348 0.54895 0.56336 Alpha virt. eigenvalues -- 0.56459 0.58345 0.60368 0.61910 0.63902 Alpha virt. eigenvalues -- 0.67198 0.68624 0.69573 0.70436 0.71410 Alpha virt. eigenvalues -- 0.76976 0.79502 0.82801 0.87569 0.88456 Alpha virt. eigenvalues -- 0.92842 0.93834 0.96346 0.97033 0.97808 Alpha virt. eigenvalues -- 0.99085 1.00548 1.03418 1.04466 1.15630 Alpha virt. eigenvalues -- 1.17619 1.23989 1.31020 1.32128 1.34336 Alpha virt. eigenvalues -- 1.66857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118384 0.307493 0.383628 0.376989 -0.042865 -0.044878 2 C 0.307493 5.118384 -0.042865 -0.044878 0.383628 0.376989 3 H 0.383628 -0.042865 0.592384 -0.035982 0.005405 -0.005611 4 H 0.376989 -0.044878 -0.035982 0.591452 -0.005611 0.006182 5 H -0.042865 0.383628 0.005405 -0.005611 0.592384 -0.035982 6 H -0.044878 0.376989 -0.005611 0.006182 -0.035982 0.591452 7 C 0.339801 -0.040136 -0.041638 -0.039607 -0.002218 0.000206 8 C -0.039615 0.002540 -0.005696 -0.003554 0.000189 0.000478 9 H -0.052077 -0.002965 0.004105 0.001408 0.003533 0.000136 10 H 0.004954 -0.000181 0.000153 -0.000198 0.000009 -0.000022 11 H -0.012373 0.000303 0.004584 0.000689 0.000006 0.000018 12 C -0.040136 0.339801 -0.002218 0.000206 -0.041638 -0.039607 13 C 0.002540 -0.039615 0.000189 0.000478 -0.005696 -0.003554 14 H -0.002965 -0.052077 0.003533 0.000136 0.004105 0.001408 15 H -0.000181 0.004954 0.000009 -0.000022 0.000153 -0.000198 16 H 0.000303 -0.012373 0.000006 0.000018 0.004584 0.000689 7 8 9 10 11 12 1 C 0.339801 -0.039615 -0.052077 0.004954 -0.012373 -0.040136 2 C -0.040136 0.002540 -0.002965 -0.000181 0.000303 0.339801 3 H -0.041638 -0.005696 0.004105 0.000153 0.004584 -0.002218 4 H -0.039607 -0.003554 0.001408 -0.000198 0.000689 0.000206 5 H -0.002218 0.000189 0.003533 0.000009 0.000006 -0.041638 6 H 0.000206 0.000478 0.000136 -0.000022 0.000018 -0.039607 7 C 4.896748 0.625726 0.376092 -0.028214 -0.041042 0.004792 8 C 0.625726 5.022699 -0.047573 0.366412 0.378144 -0.000187 9 H 0.376092 -0.047573 0.601436 -0.006856 0.005610 0.000249 10 H -0.028214 0.366412 -0.006856 0.583942 -0.039752 0.000002 11 H -0.041042 0.378144 0.005610 -0.039752 0.583635 0.000001 12 C 0.004792 -0.000187 0.000249 0.000002 0.000001 4.896748 13 C -0.000187 0.000003 -0.000007 0.000000 0.000000 0.625726 14 H 0.000249 -0.000007 0.000010 0.000000 0.000000 0.376092 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.028214 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.041042 13 14 15 16 1 C 0.002540 -0.002965 -0.000181 0.000303 2 C -0.039615 -0.052077 0.004954 -0.012373 3 H 0.000189 0.003533 0.000009 0.000006 4 H 0.000478 0.000136 -0.000022 0.000018 5 H -0.005696 0.004105 0.000153 0.004584 6 H -0.003554 0.001408 -0.000198 0.000689 7 C -0.000187 0.000249 0.000002 0.000001 8 C 0.000003 -0.000007 0.000000 0.000000 9 H -0.000007 0.000010 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.625726 0.376092 -0.028214 -0.041042 13 C 5.022699 -0.047573 0.366412 0.378144 14 H -0.047573 0.601436 -0.006856 0.005610 15 H 0.366412 -0.006856 0.583942 -0.039752 16 H 0.378144 0.005610 -0.039752 0.583635 Mulliken atomic charges: 1 1 C -0.299002 2 C -0.299002 3 H 0.140014 4 H 0.152295 5 H 0.140014 6 H 0.152295 7 C -0.050575 8 C -0.299559 9 H 0.116897 10 H 0.119751 11 H 0.120179 12 C -0.050575 13 C -0.299559 14 H 0.116897 15 H 0.119751 16 H 0.120179 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006693 2 C -0.006693 7 C 0.066322 8 C -0.059629 12 C 0.066322 13 C -0.059629 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 947.2658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2046 YY= -35.6067 ZZ= -40.6271 XY= 0.2770 XZ= 0.5157 YZ= -0.6273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7252 YY= 2.8728 ZZ= -2.1476 XY= 0.2770 XZ= 0.5157 YZ= -0.6273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1092.5956 YYYY= -109.5189 ZZZZ= -62.4673 XXXY= 11.5916 XXXZ= 13.9022 YYYX= -0.1092 YYYZ= -2.6528 ZZZX= -0.7683 ZZZY= 0.7520 XXYY= -193.3893 XXZZ= -222.6675 YYZZ= -30.0333 XXYZ= -2.8192 YYXZ= 0.6177 ZZXY= -1.0225 N-N= 2.109458800215D+02 E-N=-9.648268446257D+02 KE= 2.333336799259D+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 -0.040699696 -0.023558910 -0.012970191 2 6 0.040699682 0.023558961 0.012970292 3 1 0.010933279 0.011804801 -0.008075948 4 1 0.005431599 0.005066607 0.018466257 5 1 -0.010933289 -0.011804808 0.008075949 6 1 -0.005431580 -0.005066617 -0.018466249 7 6 0.022804659 0.039763554 -0.008254943 8 6 -0.000113549 -0.033658709 0.011326152 9 1 -0.006780207 -0.011269850 0.003882484 10 1 -0.009471058 0.007508072 -0.004036336 11 1 0.005063927 0.010785040 -0.003464677 12 6 -0.022804664 -0.039763549 0.008254932 13 6 0.000113537 0.033658717 -0.011326120 14 1 0.006780224 0.011269807 -0.003882593 15 1 0.009471044 -0.007508041 0.004036417 16 1 -0.005063909 -0.010785075 0.003464576 ------------------------------------------------------------------- Cartesian Forces: Max 0.040699696 RMS 0.017120801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019766463 RMS 0.007940591 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=-1.45506475D-02 EMin= 2.36824045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04919122 RMS(Int)= 0.00115970 Iteration 2 RMS(Cart)= 0.00142629 RMS(Int)= 0.00016105 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00016105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00812 0.00000 0.02708 0.02708 2.93725 R2 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R3 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R4 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R5 2.02201 0.01767 0.00000 0.04568 0.04568 2.06768 R6 2.02201 0.01977 0.00000 0.05110 0.05110 2.07310 R7 2.91018 -0.00807 0.00000 -0.02692 -0.02692 2.88326 R8 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R9 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R10 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 R11 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 R12 2.56096 -0.01415 0.00000 -0.02554 -0.02554 2.53542 R13 2.02201 0.01311 0.00000 0.03388 0.03388 2.05589 R14 2.02201 0.01150 0.00000 0.02974 0.02974 2.05175 R15 2.02201 0.01150 0.00000 0.02973 0.02973 2.05174 A1 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A2 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A3 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A4 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A5 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A6 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A7 1.91063 -0.00166 0.00000 0.00001 -0.00012 1.91051 A8 1.91063 -0.00378 0.00000 -0.01412 -0.01451 1.89612 A9 1.91063 0.01217 0.00000 0.06025 0.05992 1.97056 A10 1.91063 0.00012 0.00000 -0.02696 -0.02723 1.88341 A11 1.91063 -0.00446 0.00000 -0.01775 -0.01821 1.89242 A12 1.91063 -0.00239 0.00000 -0.00144 -0.00167 1.90896 A13 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A14 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A15 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A16 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A17 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A18 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 A19 2.09440 0.01584 0.00000 0.06755 0.06755 2.16194 A20 2.09440 -0.01188 0.00000 -0.05648 -0.05648 2.03792 A21 2.09440 -0.00396 0.00000 -0.01107 -0.01107 2.08332 A22 2.09440 0.00424 0.00000 0.02430 0.02430 2.11870 A23 2.09440 0.00257 0.00000 0.01471 0.01471 2.10910 A24 2.09440 -0.00681 0.00000 -0.03901 -0.03901 2.05538 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 -0.00319 0.00000 -0.04166 -0.04171 -1.08891 D3 1.04720 -0.00098 0.00000 -0.01517 -0.01541 1.03179 D4 1.04720 0.00319 0.00000 0.04166 0.04171 1.08891 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00221 0.00000 0.02649 0.02631 -1.02089 D7 -1.04720 0.00098 0.00000 0.01517 0.01541 -1.03179 D8 1.04720 -0.00221 0.00000 -0.02649 -0.02631 1.02089 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.61799 0.00023 0.00000 0.03828 0.03852 -2.57947 D11 0.52360 0.00031 0.00000 0.04124 0.04145 0.56505 D12 -0.52360 0.00292 0.00000 0.06432 0.06419 -0.45941 D13 2.61799 0.00300 0.00000 0.06728 0.06712 2.68512 D14 1.57080 -0.00113 0.00000 0.01955 0.01949 1.59029 D15 -1.57080 -0.00105 0.00000 0.02251 0.02242 -1.54838 D16 2.61799 -0.00023 0.00000 -0.03828 -0.03852 2.57947 D17 -0.52360 -0.00031 0.00000 -0.04124 -0.04145 -0.56505 D18 0.52360 -0.00292 0.00000 -0.06432 -0.06419 0.45941 D19 -2.61799 -0.00300 0.00000 -0.06728 -0.06712 -2.68512 D20 -1.57080 0.00113 0.00000 -0.01955 -0.01949 -1.59029 D21 1.57080 0.00105 0.00000 -0.02251 -0.02242 1.54838 D22 3.14159 0.00036 0.00000 0.00921 0.00923 -3.13237 D23 0.00000 0.00041 0.00000 0.01055 0.01057 0.01057 D24 0.00000 0.00028 0.00000 0.00625 0.00622 0.00622 D25 3.14159 0.00034 0.00000 0.00759 0.00757 -3.13402 D26 3.14159 -0.00036 0.00000 -0.00920 -0.00923 3.13236 D27 0.00000 -0.00041 0.00000 -0.01055 -0.01057 -0.01057 D28 0.00000 -0.00028 0.00000 -0.00624 -0.00622 -0.00622 D29 3.14159 -0.00034 0.00000 -0.00759 -0.00757 3.13402 Item Value Threshold Converged? Maximum Force 0.019766 0.000450 NO RMS Force 0.007941 0.000300 NO Maximum Displacement 0.111645 0.001800 NO RMS Displacement 0.048478 0.001200 NO Predicted change in Energy=-7.861520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252241 1.672516 0.101393 2 6 0 0.564242 0.163108 -0.099301 3 1 0 0.939146 2.270573 -0.504991 4 1 0 0.421637 1.928559 1.154598 5 1 0 -0.122663 -0.434950 0.507082 6 1 0 0.394846 -0.092936 -1.152506 7 6 0 -1.177243 2.039939 -0.285260 8 6 0 -1.531412 3.228560 -0.796984 9 1 0 -1.938740 1.279486 -0.125806 10 1 0 -2.563615 3.450286 -1.050399 11 1 0 -0.790123 4.002183 -0.972515 12 6 0 1.993727 -0.204316 0.287351 13 6 0 2.347895 -1.392937 0.799075 14 1 0 2.755223 0.556137 0.127898 15 1 0 3.380099 -1.614664 1.052489 16 1 0 1.606606 -2.166559 0.974607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554328 0.000000 3 H 1.094172 2.178657 0.000000 4 H 1.097039 2.170119 1.771729 0.000000 5 H 2.178657 1.094172 3.077594 2.510321 0.000000 6 H 2.170119 1.097039 2.510321 3.067554 1.771729 7 C 1.525755 2.567070 2.140229 2.154533 2.804464 8 C 2.531753 3.778296 2.665831 3.051733 4.135996 9 H 2.237519 2.740788 3.067289 2.762627 2.576426 10 H 3.523655 4.636121 3.736112 4.011159 4.845519 11 H 2.768962 4.163569 2.491470 3.208253 4.724707 12 C 2.567070 1.525755 2.804464 2.787963 2.140229 13 C 3.778296 2.531753 4.135996 3.856061 2.665831 14 H 2.740788 2.237519 2.576426 2.895390 3.067289 15 H 4.636121 3.523655 4.845519 4.617072 3.736112 16 H 4.163568 2.768962 4.724707 4.266912 2.491470 6 7 8 9 10 6 H 0.000000 7 C 2.787963 0.000000 8 C 3.856060 1.341684 0.000000 9 H 2.895389 1.087930 2.101258 0.000000 10 H 4.617071 2.120506 1.085738 2.440843 0.000000 11 H 4.266913 2.114848 1.085731 3.073974 1.859014 12 C 2.154533 3.926782 5.038553 4.223347 5.992917 13 C 3.051732 5.038553 6.241367 5.135415 7.141449 14 H 2.762627 4.223347 5.135415 4.756142 6.168835 15 H 4.011158 5.992917 7.141449 6.168835 8.087249 16 H 3.208253 5.199203 6.487912 5.065137 7.282880 11 12 13 14 15 11 H 0.000000 12 C 5.199203 0.000000 13 C 6.487912 1.341684 0.000000 14 H 5.065137 1.087930 2.101258 0.000000 15 H 7.282881 2.120506 1.085738 2.440843 0.000000 16 H 6.898476 2.114848 1.085731 3.073974 1.859014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621597 0.392652 0.251844 2 6 0 0.621597 -0.392651 -0.251844 3 1 0 -0.731829 1.312842 -0.329801 4 1 0 -0.458109 0.673386 1.299677 5 1 0 0.731829 -1.312842 0.329801 6 1 0 0.458109 -0.673386 -1.299677 7 6 0 -1.915620 -0.407674 0.138218 8 6 0 -3.115775 0.141544 -0.102831 9 1 0 -1.838034 -1.485264 0.266165 10 1 0 -4.013171 -0.466188 -0.167395 11 1 0 -3.219740 1.213375 -0.241328 12 6 0 1.915620 0.407674 -0.138219 13 6 0 3.115775 -0.141544 0.102830 14 1 0 1.838034 1.485264 -0.266165 15 1 0 4.013172 0.466188 0.167394 16 1 0 3.219740 -1.213375 0.241329 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0149551 1.2692268 1.2253700 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4046478724 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914774. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556162487 A.U. after 12 cycles Convg = 0.1838D-08 -V/T = 2.0062 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 -0.010167873 -0.006555968 -0.003818026 2 6 0.010167867 0.006555963 0.003818030 3 1 0.003231843 0.001940691 0.001204480 4 1 0.001605777 0.000613379 0.001829052 5 1 -0.003231836 -0.001940685 -0.001204480 6 1 -0.001605792 -0.000613373 -0.001829061 7 6 0.006950797 0.004535145 -0.001077877 8 6 0.000208736 -0.007477979 0.001830121 9 1 -0.000856367 -0.001590443 0.001765184 10 1 0.000580236 0.001833652 -0.000205876 11 1 -0.000882678 0.002206561 -0.001263141 12 6 -0.006950793 -0.004535139 0.001077907 13 6 -0.000208730 0.007477978 -0.001830121 14 1 0.000856371 0.001590432 -0.001765209 15 1 -0.000580239 -0.001833643 0.000205900 16 1 0.000882681 -0.002206570 0.001263117 ------------------------------------------------------------------- Cartesian Forces: Max 0.010167873 RMS 0.003705993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006003871 RMS 0.001858083 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.46D-03 DEPred=-7.86D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D-01 8.4971D-01 Trust test= 1.08D+00 RLast= 2.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03942 Eigenvalues --- 0.03943 0.05187 0.05306 0.09239 0.09278 Eigenvalues --- 0.12785 0.12843 0.14928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.20604 0.21997 Eigenvalues --- 0.22000 0.23099 0.27543 0.28519 0.29232 Eigenvalues --- 0.36776 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38595 Eigenvalues --- 0.53272 0.53930 RFO step: Lambda=-2.67495875D-03 EMin= 2.34238635D-03 Quartic linear search produced a step of 0.22560. Iteration 1 RMS(Cart)= 0.09597160 RMS(Int)= 0.00357121 Iteration 2 RMS(Cart)= 0.00469796 RMS(Int)= 0.00006088 Iteration 3 RMS(Cart)= 0.00000892 RMS(Int)= 0.00006041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93725 -0.00447 0.00611 -0.02259 -0.01648 2.92078 R2 2.06768 0.00242 0.01031 0.00126 0.01156 2.07925 R3 2.07310 0.00215 0.01153 -0.00039 0.01113 2.08424 R4 2.88326 -0.00600 -0.00607 -0.02128 -0.02735 2.85591 R5 2.06768 0.00242 0.01031 0.00126 0.01156 2.07925 R6 2.07310 0.00215 0.01153 -0.00039 0.01113 2.08424 R7 2.88326 -0.00600 -0.00607 -0.02128 -0.02735 2.85591 R8 2.53542 -0.00316 -0.00576 -0.00340 -0.00916 2.52626 R9 2.05589 0.00197 0.00764 0.00150 0.00914 2.06503 R10 2.05175 -0.00013 0.00671 -0.00466 0.00205 2.05380 R11 2.05174 0.00117 0.00671 -0.00048 0.00623 2.05797 R12 2.53542 -0.00316 -0.00576 -0.00340 -0.00916 2.52626 R13 2.05589 0.00197 0.00764 0.00150 0.00914 2.06503 R14 2.05175 -0.00013 0.00671 -0.00466 0.00205 2.05380 R15 2.05174 0.00117 0.00671 -0.00048 0.00623 2.05797 A1 1.91051 -0.00009 -0.00003 -0.00012 -0.00033 1.91018 A2 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A3 1.97056 -0.00117 0.01352 -0.01023 0.00316 1.97372 A4 1.88341 -0.00131 -0.00614 -0.01914 -0.02539 1.85802 A5 1.89242 0.00160 -0.00411 0.02362 0.01936 1.91178 A6 1.90896 0.00058 -0.00038 0.00514 0.00474 1.91370 A7 1.91051 -0.00009 -0.00003 -0.00012 -0.00033 1.91018 A8 1.89612 0.00037 -0.00327 0.00006 -0.00333 1.89279 A9 1.97056 -0.00117 0.01352 -0.01023 0.00316 1.97372 A10 1.88341 -0.00131 -0.00614 -0.01914 -0.02539 1.85802 A11 1.89242 0.00160 -0.00411 0.02362 0.01936 1.91178 A12 1.90896 0.00058 -0.00038 0.00514 0.00474 1.91370 A13 2.16194 0.00330 0.01524 0.00814 0.02334 2.18528 A14 2.03792 -0.00271 -0.01274 -0.00860 -0.02138 2.01654 A15 2.08332 -0.00060 -0.00250 0.00042 -0.00212 2.08121 A16 2.11870 0.00094 0.00548 0.00345 0.00893 2.12763 A17 2.10910 0.00200 0.00332 0.01268 0.01600 2.12510 A18 2.05538 -0.00294 -0.00880 -0.01612 -0.02493 2.03046 A19 2.16194 0.00330 0.01524 0.00814 0.02334 2.18528 A20 2.03792 -0.00271 -0.01274 -0.00860 -0.02138 2.01654 A21 2.08332 -0.00060 -0.00250 0.00042 -0.00212 2.08121 A22 2.11870 0.00094 0.00548 0.00345 0.00893 2.12763 A23 2.10910 0.00200 0.00332 0.01268 0.01600 2.12510 A24 2.05538 -0.00294 -0.00880 -0.01612 -0.02493 2.03046 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08891 -0.00142 -0.00941 -0.02304 -0.03242 -1.12133 D3 1.03179 -0.00119 -0.00348 -0.02318 -0.02668 1.00510 D4 1.08891 0.00142 0.00941 0.02304 0.03242 1.12133 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02089 0.00023 0.00593 -0.00013 0.00574 -1.01516 D7 -1.03179 0.00119 0.00348 0.02318 0.02668 -1.00510 D8 1.02089 -0.00023 -0.00593 0.00013 -0.00574 1.01516 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.57947 0.00060 0.00869 0.15397 0.16270 -2.41677 D11 0.56505 0.00080 0.00935 0.16979 0.17911 0.74416 D12 -0.45941 0.00084 0.01448 0.16369 0.17823 -0.28117 D13 2.68512 0.00104 0.01514 0.17950 0.19464 2.87976 D14 1.59029 0.00050 0.00440 0.15708 0.16148 1.75176 D15 -1.54838 0.00070 0.00506 0.17289 0.17788 -1.37050 D16 2.57947 -0.00060 -0.00869 -0.15397 -0.16270 2.41677 D17 -0.56505 -0.00080 -0.00935 -0.16979 -0.17911 -0.74416 D18 0.45941 -0.00084 -0.01448 -0.16369 -0.17823 0.28117 D19 -2.68512 -0.00104 -0.01514 -0.17950 -0.19464 -2.87976 D20 -1.59029 -0.00050 -0.00440 -0.15708 -0.16148 -1.75176 D21 1.54838 -0.00070 -0.00506 -0.17289 -0.17788 1.37050 D22 -3.13237 0.00043 0.00208 0.02011 0.02224 -3.11013 D23 0.01057 0.00033 0.00239 0.01559 0.01802 0.02859 D24 0.00622 0.00022 0.00140 0.00389 0.00525 0.01147 D25 -3.13402 0.00011 0.00171 -0.00063 0.00103 -3.13299 D26 3.13236 -0.00043 -0.00208 -0.02011 -0.02224 3.11013 D27 -0.01057 -0.00033 -0.00239 -0.01559 -0.01802 -0.02859 D28 -0.00622 -0.00022 -0.00140 -0.00389 -0.00525 -0.01147 D29 3.13402 -0.00011 -0.00171 0.00063 -0.00103 3.13300 Item Value Threshold Converged? Maximum Force 0.006004 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.271867 0.001800 NO RMS Displacement 0.096173 0.001200 NO Predicted change in Energy=-1.891776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242747 1.656568 0.156212 2 6 0 0.573736 0.179055 -0.154120 3 1 0 0.961606 2.309443 -0.361125 4 1 0 0.386907 1.827123 1.236298 5 1 0 -0.145122 -0.473819 0.363216 6 1 0 0.429576 0.008501 -1.234206 7 6 0 -1.164524 2.043576 -0.235945 8 6 0 -1.512265 3.192350 -0.824612 9 1 0 -1.939681 1.313556 0.009704 10 1 0 -2.547297 3.427956 -1.057810 11 1 0 -0.772837 3.944963 -1.094431 12 6 0 1.981007 -0.207952 0.238036 13 6 0 2.328748 -1.356726 0.826703 14 1 0 2.756164 0.522067 -0.007613 15 1 0 3.363780 -1.592333 1.059902 16 1 0 1.589321 -2.109340 1.096522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545609 0.000000 3 H 1.100291 2.175280 0.000000 4 H 1.102931 2.164323 1.764843 0.000000 5 H 2.175280 1.100291 3.081568 2.517868 0.000000 6 H 2.164323 1.102931 2.517868 3.067996 1.764843 7 C 1.511282 2.550427 2.146341 2.149718 2.781268 8 C 2.529962 3.725708 2.667280 3.117378 4.089108 9 H 2.214072 2.762462 3.089784 2.679794 2.557366 10 H 3.520797 4.594873 3.748178 4.054029 4.797250 11 H 2.798619 4.108467 2.494184 3.355972 4.695146 12 C 2.550427 1.511282 2.781268 2.771139 2.146341 13 C 3.725709 2.529962 4.089108 3.751721 2.667280 14 H 2.762462 2.214072 2.557366 2.977224 3.089784 15 H 4.594873 3.520797 4.797250 4.537132 3.748178 16 H 4.108468 2.798619 4.695146 4.118382 2.494184 6 7 8 9 10 6 H 0.000000 7 C 2.771139 0.000000 8 C 3.751721 1.336837 0.000000 9 H 2.977223 1.092767 2.099674 0.000000 10 H 4.537132 2.122271 1.086822 2.445296 0.000000 11 H 4.118382 2.122661 1.089028 3.083008 1.848606 12 C 2.149718 3.897230 4.989411 4.211759 5.950175 13 C 3.117378 4.989411 6.178537 5.100724 7.086635 14 H 2.679794 4.211759 5.100724 4.762112 6.137899 15 H 4.054029 5.950175 7.086635 6.137899 8.039206 16 H 3.355972 5.158084 6.435720 5.035001 7.239779 11 12 13 14 15 11 H 0.000000 12 C 5.158084 0.000000 13 C 6.435720 1.336837 0.000000 14 H 5.035001 1.092767 2.099674 0.000000 15 H 7.239779 2.122271 1.086822 2.445296 0.000000 16 H 6.858180 2.122661 1.089028 3.083008 1.848606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602784 0.356992 0.326243 2 6 0 0.602784 -0.356992 -0.326243 3 1 0 -0.709107 1.363925 -0.104360 4 1 0 -0.386879 0.497008 1.398734 5 1 0 0.709107 -1.363925 0.104360 6 1 0 0.386879 -0.497008 -1.398734 7 6 0 -1.899718 -0.401663 0.163827 8 6 0 -3.083112 0.148202 -0.126620 9 1 0 -1.836508 -1.481483 0.319177 10 1 0 -3.989564 -0.446520 -0.203006 11 1 0 -3.191563 1.218315 -0.297147 12 6 0 1.899718 0.401663 -0.163827 13 6 0 3.083112 -0.148202 0.126620 14 1 0 1.836508 1.481483 -0.319177 15 1 0 3.989564 0.446520 0.203006 16 1 0 3.191563 -1.218315 0.297147 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3575216 1.2885692 1.2517530 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2183662088 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914774. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558350546 A.U. after 11 cycles Convg = 0.9339D-08 -V/T = 2.0061 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 -0.000171415 0.001489685 -0.000343275 2 6 0.000171419 -0.001489697 0.000343262 3 1 -0.000409495 0.000043379 0.001171262 4 1 -0.000342809 -0.000511015 -0.000746283 5 1 0.000409497 -0.000043378 -0.001171262 6 1 0.000342806 0.000511019 0.000746283 7 6 0.000747515 -0.001534756 0.001868771 8 6 -0.000317877 0.001174512 -0.001631141 9 1 0.000329971 0.000851774 0.000615399 10 1 0.000673415 -0.000124074 -0.000237111 11 1 -0.000706280 -0.000423980 0.000285552 12 6 -0.000747515 0.001534754 -0.001868771 13 6 0.000317877 -0.001174512 0.001631135 14 1 -0.000329973 -0.000851766 -0.000615385 15 1 -0.000673414 0.000124069 0.000237101 16 1 0.000706278 0.000423986 -0.000285537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868771 RMS 0.000863361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001328796 RMS 0.000520813 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.19D-03 DEPred=-1.89D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.21D-01 DXNew= 8.4853D-01 1.8636D+00 Trust test= 1.16D+00 RLast= 6.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00237 0.00237 0.01255 0.01289 Eigenvalues --- 0.02681 0.02681 0.02681 0.02747 0.03842 Eigenvalues --- 0.03863 0.05213 0.05290 0.09289 0.09407 Eigenvalues --- 0.12838 0.12900 0.15253 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16049 0.20788 0.21944 Eigenvalues --- 0.22000 0.23058 0.27382 0.28519 0.30843 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.39065 Eigenvalues --- 0.53930 0.54496 RFO step: Lambda=-1.00648174D-03 EMin= 1.52693673D-03 Quartic linear search produced a step of 0.52816. Iteration 1 RMS(Cart)= 0.10835236 RMS(Int)= 0.01181755 Iteration 2 RMS(Cart)= 0.01574811 RMS(Int)= 0.00010103 Iteration 3 RMS(Cart)= 0.00012895 RMS(Int)= 0.00003652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92078 0.00116 -0.00870 0.01111 0.00241 2.92319 R2 2.07925 -0.00079 0.00611 -0.00503 0.00107 2.08032 R3 2.08424 -0.00086 0.00588 -0.00500 0.00088 2.08512 R4 2.85591 -0.00093 -0.01444 0.00273 -0.01171 2.84420 R5 2.07925 -0.00079 0.00611 -0.00503 0.00107 2.08032 R6 2.08424 -0.00086 0.00588 -0.00500 0.00088 2.08512 R7 2.85591 -0.00093 -0.01444 0.00273 -0.01171 2.84420 R8 2.52626 0.00133 -0.00484 0.00535 0.00052 2.52677 R9 2.06503 -0.00067 0.00483 -0.00419 0.00064 2.06567 R10 2.05380 -0.00062 0.00108 -0.00207 -0.00099 2.05281 R11 2.05797 -0.00084 0.00329 -0.00411 -0.00081 2.05715 R12 2.52626 0.00133 -0.00484 0.00535 0.00052 2.52677 R13 2.06503 -0.00067 0.00483 -0.00419 0.00064 2.06567 R14 2.05380 -0.00062 0.00108 -0.00207 -0.00099 2.05281 R15 2.05797 -0.00084 0.00329 -0.00411 -0.00081 2.05715 A1 1.91018 0.00017 -0.00017 0.00320 0.00292 1.91310 A2 1.89279 0.00019 -0.00176 0.00118 -0.00060 1.89219 A3 1.97372 -0.00029 0.00167 -0.00043 0.00119 1.97491 A4 1.85802 -0.00019 -0.01341 0.00345 -0.00996 1.84806 A5 1.91178 0.00020 0.01023 -0.00291 0.00728 1.91906 A6 1.91370 -0.00008 0.00250 -0.00420 -0.00168 1.91202 A7 1.91018 0.00017 -0.00017 0.00320 0.00292 1.91310 A8 1.89279 0.00019 -0.00176 0.00118 -0.00060 1.89219 A9 1.97372 -0.00029 0.00167 -0.00043 0.00119 1.97491 A10 1.85802 -0.00019 -0.01341 0.00345 -0.00996 1.84806 A11 1.91178 0.00020 0.01023 -0.00291 0.00728 1.91906 A12 1.91370 -0.00008 0.00250 -0.00420 -0.00168 1.91202 A13 2.18528 0.00022 0.01233 -0.00338 0.00886 2.19414 A14 2.01654 -0.00006 -0.01129 0.00444 -0.00693 2.00961 A15 2.08121 -0.00016 -0.00112 -0.00056 -0.00177 2.07944 A16 2.12763 0.00013 0.00472 -0.00076 0.00395 2.13158 A17 2.12510 0.00010 0.00845 -0.00339 0.00505 2.13014 A18 2.03046 -0.00023 -0.01317 0.00417 -0.00900 2.02146 A19 2.18528 0.00022 0.01233 -0.00338 0.00886 2.19414 A20 2.01654 -0.00006 -0.01129 0.00444 -0.00693 2.00961 A21 2.08121 -0.00016 -0.00112 -0.00056 -0.00177 2.07944 A22 2.12763 0.00013 0.00472 -0.00076 0.00395 2.13158 A23 2.12510 0.00010 0.00845 -0.00339 0.00505 2.13014 A24 2.03046 -0.00023 -0.01317 0.00417 -0.00900 2.02146 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.12133 -0.00003 -0.01712 0.00649 -0.01061 -1.13194 D3 1.00510 -0.00019 -0.01409 0.00171 -0.01238 0.99272 D4 1.12133 0.00003 0.01712 -0.00649 0.01061 1.13194 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01516 -0.00016 0.00303 -0.00478 -0.00177 -1.01693 D7 -1.00510 0.00019 0.01409 -0.00171 0.01238 -0.99272 D8 1.01516 0.00016 -0.00303 0.00478 0.00177 1.01693 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.41677 0.00067 0.08593 0.14592 0.23183 -2.18494 D11 0.74416 0.00043 0.09460 0.11549 0.21005 0.95421 D12 -0.28117 0.00083 0.09414 0.14762 0.24181 -0.03937 D13 2.87976 0.00059 0.10280 0.11719 0.22003 3.09978 D14 1.75176 0.00067 0.08528 0.14771 0.23299 1.98475 D15 -1.37050 0.00043 0.09395 0.11728 0.21121 -1.15929 D16 2.41677 -0.00067 -0.08593 -0.14592 -0.23183 2.18494 D17 -0.74416 -0.00043 -0.09460 -0.11549 -0.21005 -0.95421 D18 0.28117 -0.00083 -0.09414 -0.14762 -0.24181 0.03937 D19 -2.87976 -0.00059 -0.10280 -0.11719 -0.22003 -3.09978 D20 -1.75176 -0.00067 -0.08528 -0.14771 -0.23299 -1.98475 D21 1.37050 -0.00043 -0.09395 -0.11728 -0.21121 1.15929 D22 -3.11013 -0.00042 0.01175 -0.03452 -0.02276 -3.13289 D23 0.02859 -0.00025 0.00952 -0.02483 -0.01530 0.01330 D24 0.01147 -0.00017 0.00277 -0.00300 -0.00023 0.01124 D25 -3.13299 0.00000 0.00054 0.00670 0.00723 -3.12576 D26 3.11013 0.00042 -0.01175 0.03452 0.02276 3.13289 D27 -0.02859 0.00025 -0.00952 0.02482 0.01530 -0.01330 D28 -0.01147 0.00017 -0.00277 0.00300 0.00023 -0.01124 D29 3.13300 0.00000 -0.00054 -0.00670 -0.00723 3.12576 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.332070 0.001800 NO RMS Displacement 0.122541 0.001200 NO Predicted change in Energy=-1.224029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231104 1.635260 0.229305 2 6 0 0.585379 0.200363 -0.227214 3 1 0 0.962293 2.346084 -0.185401 4 1 0 0.344597 1.690289 1.325470 5 1 0 -0.145810 -0.510461 0.187493 6 1 0 0.471886 0.145334 -1.323378 7 6 0 -1.163719 2.050862 -0.154133 8 6 0 -1.488284 3.143906 -0.852545 9 1 0 -1.957416 1.378014 0.180832 10 1 0 -2.518575 3.392560 -1.090692 11 1 0 -0.735471 3.838206 -1.221685 12 6 0 1.980202 -0.215239 0.156224 13 6 0 2.304767 -1.308282 0.854636 14 1 0 2.773899 0.457609 -0.178741 15 1 0 3.335058 -1.556937 1.092784 16 1 0 1.551954 -2.002582 1.223776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546884 0.000000 3 H 1.100859 2.178975 0.000000 4 H 1.103397 2.165337 1.759076 0.000000 5 H 2.178975 1.100859 3.086550 2.525627 0.000000 6 H 2.165337 1.103397 2.525627 3.069118 1.759076 7 C 1.505085 2.547358 2.146639 2.143421 2.777269 8 C 2.530357 3.654526 2.662128 3.196279 4.029678 9 H 2.204120 2.831814 3.097739 2.589782 2.616925 10 H 3.520118 4.535444 3.745812 4.115011 4.743137 11 H 2.809378 3.995937 2.486506 3.502583 4.609163 12 C 2.547358 1.505085 2.777269 2.770086 2.146639 13 C 3.654526 2.530357 4.029678 3.613223 2.662128 14 H 2.831814 2.204120 2.616925 3.111858 3.097739 15 H 4.535444 3.520118 4.743137 4.420575 3.745812 16 H 3.995937 2.809378 4.609163 3.886561 2.486506 6 7 8 9 10 6 H 0.000000 7 C 2.770086 0.000000 8 C 3.613223 1.337111 0.000000 9 H 3.111858 1.093106 2.099125 0.000000 10 H 4.420575 2.124367 1.086298 2.447462 0.000000 11 H 3.886561 2.125479 1.088597 3.084274 1.842612 12 C 2.143421 3.887901 4.932734 4.247810 5.900001 13 C 3.196279 4.932733 6.092920 5.082952 7.010482 14 H 2.589782 4.247810 5.082952 4.833402 6.120120 15 H 4.115012 5.900001 7.010482 6.120120 7.970578 16 H 3.502583 5.069904 6.327756 4.983156 7.143776 11 12 13 14 15 11 H 0.000000 12 C 5.069904 0.000000 13 C 6.327756 1.337111 0.000000 14 H 4.983156 1.093106 2.099125 0.000000 15 H 7.143776 2.124367 1.086298 2.447462 0.000000 16 H 6.732562 2.125479 1.088597 3.084274 1.842612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577306 0.277260 0.433656 2 6 0 0.577306 -0.277260 -0.433656 3 1 0 -0.686550 1.358209 0.256158 4 1 0 -0.296892 0.172399 1.495662 5 1 0 0.686550 -1.358208 -0.256158 6 1 0 0.296892 -0.172399 -1.495662 7 6 0 -1.888984 -0.418745 0.187976 8 6 0 -3.037668 0.177040 -0.148820 9 1 0 -1.866184 -1.505786 0.300679 10 1 0 -3.955070 -0.383356 -0.304946 11 1 0 -3.110603 1.254264 -0.287785 12 6 0 1.888984 0.418745 -0.187976 13 6 0 3.037668 -0.177040 0.148820 14 1 0 1.866184 1.505786 -0.300679 15 1 0 3.955069 0.383356 0.304946 16 1 0 3.110603 -1.254264 0.287785 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0279224 1.3114952 1.2862431 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7697320371 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559461328 A.U. after 13 cycles Convg = 0.3391D-08 -V/T = 2.0060 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 0.002940378 0.003910009 0.002312381 2 6 -0.002940376 -0.003910011 -0.002312383 3 1 -0.000998030 -0.000685191 -0.000191139 4 1 -0.000487368 -0.001006314 -0.001151839 5 1 0.000998028 0.000685189 0.000191138 6 1 0.000487373 0.001006311 0.001151843 7 6 -0.001908447 -0.001838150 0.000532716 8 6 0.000148097 0.001452710 -0.001864029 9 1 0.000227860 0.000968745 0.000157420 10 1 -0.000020906 -0.000568392 0.000225214 11 1 0.000177073 -0.000458493 0.000859176 12 6 0.001908444 0.001838156 -0.000532717 13 6 -0.000148099 -0.001452709 0.001864032 14 1 -0.000227860 -0.000968744 -0.000157420 15 1 0.000020906 0.000568389 -0.000225220 16 1 -0.000177073 0.000458494 -0.000859174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910011 RMS 0.001423624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001886093 RMS 0.000613662 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.11D-03 DEPred=-1.22D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3441D+00 Trust test= 9.07D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00180 0.00237 0.00237 0.01257 0.01300 Eigenvalues --- 0.02681 0.02681 0.02704 0.02723 0.03829 Eigenvalues --- 0.03830 0.05278 0.05390 0.09318 0.09488 Eigenvalues --- 0.12861 0.12972 0.15716 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16063 0.21240 0.21922 Eigenvalues --- 0.22000 0.23117 0.27483 0.28519 0.30908 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37279 0.38571 Eigenvalues --- 0.53930 0.54184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.82336570D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32396 -0.32396 Iteration 1 RMS(Cart)= 0.06076383 RMS(Int)= 0.00130472 Iteration 2 RMS(Cart)= 0.00178480 RMS(Int)= 0.00001476 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92319 0.00189 0.00078 0.00705 0.00783 2.93102 R2 2.08032 -0.00103 0.00035 -0.00317 -0.00282 2.07750 R3 2.08512 -0.00124 0.00029 -0.00390 -0.00362 2.08150 R4 2.84420 0.00118 -0.00379 0.00659 0.00280 2.84699 R5 2.08032 -0.00103 0.00035 -0.00317 -0.00282 2.07750 R6 2.08512 -0.00124 0.00029 -0.00390 -0.00362 2.08150 R7 2.84420 0.00118 -0.00379 0.00659 0.00280 2.84699 R8 2.52677 0.00068 0.00017 0.00094 0.00111 2.52788 R9 2.06567 -0.00071 0.00021 -0.00208 -0.00187 2.06380 R10 2.05281 -0.00016 -0.00032 -0.00018 -0.00050 2.05231 R11 2.05715 -0.00046 -0.00026 -0.00102 -0.00128 2.05587 R12 2.52677 0.00068 0.00017 0.00094 0.00111 2.52788 R13 2.06567 -0.00071 0.00021 -0.00208 -0.00187 2.06380 R14 2.05281 -0.00016 -0.00032 -0.00018 -0.00050 2.05231 R15 2.05715 -0.00046 -0.00026 -0.00102 -0.00128 2.05587 A1 1.91310 0.00013 0.00095 -0.00166 -0.00073 1.91237 A2 1.89219 -0.00026 -0.00019 -0.00379 -0.00398 1.88821 A3 1.97491 -0.00057 0.00039 -0.00591 -0.00554 1.96937 A4 1.84806 0.00042 -0.00323 0.01200 0.00878 1.85683 A5 1.91906 -0.00003 0.00236 -0.00314 -0.00081 1.91826 A6 1.91202 0.00038 -0.00054 0.00372 0.00316 1.91518 A7 1.91310 0.00013 0.00095 -0.00166 -0.00073 1.91237 A8 1.89219 -0.00026 -0.00019 -0.00379 -0.00398 1.88821 A9 1.97491 -0.00057 0.00039 -0.00591 -0.00554 1.96937 A10 1.84806 0.00042 -0.00323 0.01200 0.00878 1.85683 A11 1.91906 -0.00003 0.00236 -0.00314 -0.00081 1.91826 A12 1.91202 0.00038 -0.00054 0.00372 0.00316 1.91518 A13 2.19414 -0.00120 0.00287 -0.00776 -0.00491 2.18923 A14 2.00961 0.00096 -0.00225 0.00680 0.00453 2.01413 A15 2.07944 0.00024 -0.00057 0.00098 0.00038 2.07982 A16 2.13158 -0.00030 0.00128 -0.00274 -0.00150 2.13008 A17 2.13014 -0.00061 0.00163 -0.00515 -0.00355 2.12659 A18 2.02146 0.00090 -0.00292 0.00795 0.00500 2.02646 A19 2.19414 -0.00120 0.00287 -0.00776 -0.00491 2.18923 A20 2.00961 0.00096 -0.00225 0.00680 0.00453 2.01413 A21 2.07944 0.00024 -0.00057 0.00098 0.00038 2.07982 A22 2.13158 -0.00030 0.00128 -0.00274 -0.00150 2.13008 A23 2.13014 -0.00061 0.00163 -0.00515 -0.00355 2.12659 A24 2.02146 0.00090 -0.00292 0.00795 0.00500 2.02646 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.13194 0.00042 -0.00344 0.01130 0.00785 -1.12410 D3 0.99272 0.00034 -0.00401 0.00947 0.00545 0.99817 D4 1.13194 -0.00042 0.00344 -0.01130 -0.00785 1.12410 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01693 -0.00008 -0.00057 -0.00183 -0.00239 -1.01932 D7 -0.99272 -0.00034 0.00401 -0.00947 -0.00545 -0.99818 D8 1.01693 0.00008 0.00057 0.00183 0.00239 1.01932 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.18494 0.00013 0.07510 0.03852 0.11361 -2.07133 D11 0.95421 0.00014 0.06805 0.04735 0.11539 1.06960 D12 -0.03937 -0.00013 0.07834 0.02983 0.10816 0.06880 D13 3.09978 -0.00012 0.07128 0.03866 0.10995 -3.07345 D14 1.98475 0.00058 0.07548 0.04468 0.12016 2.10491 D15 -1.15929 0.00059 0.06842 0.05351 0.12194 -1.03734 D16 2.18494 -0.00013 -0.07510 -0.03852 -0.11361 2.07133 D17 -0.95421 -0.00014 -0.06805 -0.04735 -0.11539 -1.06960 D18 0.03937 0.00013 -0.07834 -0.02983 -0.10816 -0.06880 D19 -3.09978 0.00012 -0.07128 -0.03866 -0.10995 3.07345 D20 -1.98475 -0.00058 -0.07548 -0.04468 -0.12016 -2.10491 D21 1.15929 -0.00059 -0.06842 -0.05351 -0.12194 1.03734 D22 -3.13289 -0.00009 -0.00737 0.00435 -0.00303 -3.13592 D23 0.01330 -0.00041 -0.00496 -0.01383 -0.01880 -0.00550 D24 0.01124 -0.00010 -0.00008 -0.00481 -0.00488 0.00636 D25 -3.12576 -0.00042 0.00234 -0.02300 -0.02065 3.13677 D26 3.13289 0.00009 0.00737 -0.00435 0.00303 3.13592 D27 -0.01330 0.00041 0.00496 0.01383 0.01880 0.00550 D28 -0.01124 0.00010 0.00008 0.00481 0.00488 -0.00636 D29 3.12576 0.00042 -0.00234 0.02300 0.02065 -3.13677 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.161160 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.158042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226049 1.623698 0.265530 2 6 0 0.590434 0.211925 -0.263439 3 1 0 0.956702 2.356169 -0.106269 4 1 0 0.324597 1.615789 1.362568 5 1 0 -0.140219 -0.520546 0.108361 6 1 0 0.491886 0.219834 -1.360477 7 6 0 -1.167506 2.049694 -0.116923 8 6 0 -1.474662 3.112483 -0.868969 9 1 0 -1.972095 1.418320 0.266115 10 1 0 -2.501896 3.372315 -1.107191 11 1 0 -0.708578 3.773132 -1.269247 12 6 0 1.983989 -0.214071 0.119014 13 6 0 2.291145 -1.276859 0.871060 14 1 0 2.788578 0.417303 -0.264024 15 1 0 3.318379 -1.536692 1.109282 16 1 0 1.525061 -1.937509 1.271338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551028 0.000000 3 H 1.099365 2.180971 0.000000 4 H 1.101483 2.164579 1.762158 0.000000 5 H 2.180971 1.099365 3.086226 2.520520 0.000000 6 H 2.164579 1.101483 2.520520 3.064580 1.762158 7 C 1.506565 2.547394 2.146229 2.145586 2.777086 8 C 2.529028 3.611720 2.658054 3.233756 3.991843 9 H 2.207717 2.881383 3.097754 2.552645 2.672051 10 H 3.519049 4.501387 3.741162 4.144171 4.712691 11 H 2.801631 3.921897 2.476582 3.556407 4.544943 12 C 2.547394 1.506565 2.777086 2.765573 2.146229 13 C 3.611720 2.529028 3.991843 3.532181 2.658054 14 H 2.881383 2.207717 2.672051 3.186435 3.097754 15 H 4.501387 3.519049 4.712690 4.354885 3.741162 16 H 3.921897 2.801631 4.544943 3.751715 2.476582 6 7 8 9 10 6 H 0.000000 7 C 2.765573 0.000000 8 C 3.532181 1.337699 0.000000 9 H 3.186435 1.092115 2.099057 0.000000 10 H 4.354885 2.123806 1.086035 2.446376 0.000000 11 H 3.751715 2.123371 1.087918 3.082037 1.844697 12 C 2.145586 3.887443 4.899422 4.282165 5.872726 13 C 3.233756 4.899422 6.039480 5.079878 6.964305 14 H 2.552645 4.282165 5.079878 4.893575 6.118181 15 H 4.144171 5.872726 6.964305 6.118181 7.930114 16 H 3.556407 5.007492 6.251533 4.949966 7.075876 11 12 13 14 15 11 H 0.000000 12 C 5.007492 0.000000 13 C 6.251533 1.337699 0.000000 14 H 4.949966 1.092115 2.099057 0.000000 15 H 7.075876 2.123806 1.086035 2.446376 0.000000 16 H 6.637405 2.123371 1.087918 3.082037 1.844697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562804 0.207307 0.491628 2 6 0 0.562804 -0.207307 -0.491628 3 1 0 -0.672825 1.301135 0.485338 4 1 0 -0.247598 -0.067487 1.510646 5 1 0 0.672825 -1.301135 -0.485338 6 1 0 0.247598 0.067487 -1.510646 7 6 0 -1.884424 -0.443047 0.175245 8 6 0 -3.009102 0.204098 -0.149932 9 1 0 -1.893036 -1.534076 0.223149 10 1 0 -3.935296 -0.321490 -0.362992 11 1 0 -3.050867 1.289756 -0.206212 12 6 0 1.884424 0.443047 -0.175245 13 6 0 3.009102 -0.204098 0.149932 14 1 0 1.893036 1.534076 -0.223149 15 1 0 3.935296 0.321490 0.362992 16 1 0 3.050867 -1.289756 0.206212 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2720130 1.3265129 1.3063782 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0172161876 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559669249 A.U. after 13 cycles Convg = 0.1852D-08 -V/T = 2.0060 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 0.000846732 0.002009117 0.001260463 2 6 -0.000846735 -0.002009114 -0.001260462 3 1 -0.000358465 -0.000385853 -0.000315179 4 1 -0.000163022 -0.000282893 -0.000603308 5 1 0.000358466 0.000385853 0.000315180 6 1 0.000163023 0.000282892 0.000603307 7 6 -0.000778250 -0.000375772 0.000885990 8 6 0.000013270 0.000890704 -0.000260014 9 1 0.000103691 0.000013275 -0.000351878 10 1 -0.000044610 -0.000335837 -0.000145295 11 1 0.000189633 -0.000224522 0.000076978 12 6 0.000778251 0.000375766 -0.000885997 13 6 -0.000013269 -0.000890708 0.000260009 14 1 -0.000103692 -0.000013271 0.000351884 15 1 0.000044610 0.000335836 0.000145294 16 1 -0.000189633 0.000224526 -0.000076973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009117 RMS 0.000643736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001410645 RMS 0.000311188 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.08D-04 DEPred=-2.16D-04 R= 9.63D-01 SS= 1.41D+00 RLast= 4.01D-01 DXNew= 2.4000D+00 1.2039D+00 Trust test= 9.63D-01 RLast= 4.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01255 0.01372 Eigenvalues --- 0.02646 0.02681 0.02682 0.02885 0.03860 Eigenvalues --- 0.03883 0.05097 0.05303 0.09243 0.09341 Eigenvalues --- 0.12814 0.12880 0.15011 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16045 0.20469 0.21936 Eigenvalues --- 0.22000 0.22846 0.27515 0.28519 0.29797 Eigenvalues --- 0.36820 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.38432 Eigenvalues --- 0.53930 0.54035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.84756136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06661 -0.14133 0.07473 Iteration 1 RMS(Cart)= 0.00653744 RMS(Int)= 0.00004693 Iteration 2 RMS(Cart)= 0.00006177 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93102 0.00141 0.00034 0.00491 0.00525 2.93626 R2 2.07750 -0.00039 -0.00027 -0.00129 -0.00156 2.07594 R3 2.08150 -0.00061 -0.00031 -0.00199 -0.00230 2.07921 R4 2.84699 0.00042 0.00106 0.00127 0.00233 2.84932 R5 2.07750 -0.00039 -0.00027 -0.00129 -0.00156 2.07594 R6 2.08150 -0.00061 -0.00031 -0.00199 -0.00230 2.07921 R7 2.84699 0.00042 0.00106 0.00127 0.00233 2.84932 R8 2.52788 0.00041 0.00004 0.00088 0.00091 2.52880 R9 2.06380 -0.00021 -0.00017 -0.00071 -0.00088 2.06291 R10 2.05231 -0.00001 0.00004 -0.00022 -0.00018 2.05213 R11 2.05587 -0.00003 -0.00002 -0.00023 -0.00026 2.05561 R12 2.52788 0.00041 0.00004 0.00088 0.00091 2.52880 R13 2.06380 -0.00021 -0.00017 -0.00071 -0.00088 2.06291 R14 2.05231 -0.00001 0.00004 -0.00022 -0.00018 2.05213 R15 2.05587 -0.00003 -0.00002 -0.00023 -0.00026 2.05561 A1 1.91237 -0.00006 -0.00027 -0.00153 -0.00181 1.91056 A2 1.88821 -0.00012 -0.00022 -0.00097 -0.00119 1.88702 A3 1.96937 -0.00015 -0.00046 -0.00208 -0.00255 1.96682 A4 1.85683 0.00022 0.00133 0.00407 0.00540 1.86223 A5 1.91826 -0.00001 -0.00060 -0.00060 -0.00121 1.91705 A6 1.91518 0.00014 0.00034 0.00149 0.00182 1.91701 A7 1.91237 -0.00006 -0.00027 -0.00153 -0.00181 1.91056 A8 1.88821 -0.00012 -0.00022 -0.00097 -0.00119 1.88702 A9 1.96937 -0.00015 -0.00046 -0.00208 -0.00255 1.96682 A10 1.85683 0.00022 0.00133 0.00407 0.00540 1.86223 A11 1.91826 -0.00001 -0.00060 -0.00060 -0.00121 1.91705 A12 1.91518 0.00014 0.00034 0.00149 0.00182 1.91701 A13 2.18923 -0.00061 -0.00099 -0.00305 -0.00409 2.18514 A14 2.01413 0.00041 0.00082 0.00218 0.00295 2.01708 A15 2.07982 0.00021 0.00016 0.00087 0.00098 2.08080 A16 2.13008 -0.00008 -0.00039 -0.00047 -0.00089 2.12919 A17 2.12659 -0.00026 -0.00061 -0.00153 -0.00217 2.12443 A18 2.02646 0.00034 0.00101 0.00212 0.00311 2.02957 A19 2.18923 -0.00061 -0.00099 -0.00305 -0.00409 2.18514 A20 2.01413 0.00041 0.00082 0.00218 0.00295 2.01708 A21 2.07982 0.00021 0.00016 0.00087 0.00098 2.08080 A22 2.13008 -0.00008 -0.00039 -0.00047 -0.00089 2.12919 A23 2.12659 -0.00026 -0.00061 -0.00153 -0.00217 2.12443 A24 2.02646 0.00034 0.00101 0.00212 0.00311 2.02957 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.12410 0.00017 0.00132 0.00348 0.00479 -1.11931 D3 0.99817 0.00017 0.00129 0.00334 0.00462 1.00280 D4 1.12410 -0.00017 -0.00132 -0.00348 -0.00479 1.11931 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01932 0.00000 -0.00003 -0.00014 -0.00017 -1.01949 D7 -0.99818 -0.00017 -0.00129 -0.00334 -0.00462 -1.00280 D8 1.01932 0.00000 0.00003 0.00014 0.00017 1.01949 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07133 0.00010 -0.00976 0.01468 0.00492 -2.06641 D11 1.06960 -0.00015 -0.00801 -0.00601 -0.01403 1.05557 D12 0.06880 -0.00009 -0.01087 0.01080 -0.00006 0.06874 D13 -3.07345 -0.00034 -0.00912 -0.00989 -0.01901 -3.09246 D14 2.10491 0.00025 -0.00941 0.01627 0.00686 2.11177 D15 -1.03734 0.00000 -0.00766 -0.00443 -0.01209 -1.04943 D16 2.07133 -0.00010 0.00976 -0.01468 -0.00492 2.06641 D17 -1.06960 0.00015 0.00801 0.00601 0.01403 -1.05557 D18 -0.06880 0.00009 0.01087 -0.01081 0.00006 -0.06874 D19 3.07345 0.00034 0.00912 0.00989 0.01901 3.09246 D20 -2.10491 -0.00025 0.00941 -0.01627 -0.00686 -2.11177 D21 1.03734 0.00000 0.00766 0.00443 0.01209 1.04943 D22 -3.13592 -0.00040 0.00150 -0.02127 -0.01977 3.12750 D23 -0.00550 -0.00007 -0.00011 -0.00819 -0.00830 -0.01380 D24 0.00636 -0.00014 -0.00031 0.00013 -0.00018 0.00618 D25 3.13677 0.00019 -0.00192 0.01321 0.01129 -3.13512 D26 3.13592 0.00040 -0.00150 0.02127 0.01977 -3.12750 D27 0.00550 0.00007 0.00011 0.00819 0.00830 0.01380 D28 -0.00636 0.00014 0.00031 -0.00013 0.00018 -0.00618 D29 -3.13677 -0.00019 0.00192 -0.01321 -0.01129 3.13512 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.015911 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-3.512276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228427 1.624999 0.267747 2 6 0 0.588056 0.210624 -0.265655 3 1 0 0.956285 2.355248 -0.111392 4 1 0 0.332543 1.614304 1.363026 5 1 0 -0.139802 -0.519625 0.113483 6 1 0 0.483940 0.221319 -1.360934 7 6 0 -1.167870 2.051158 -0.109340 8 6 0 -1.472775 3.112601 -0.865052 9 1 0 -1.971904 1.413932 0.263710 10 1 0 -2.498870 3.364831 -1.115610 11 1 0 -0.703899 3.771200 -1.262977 12 6 0 1.984353 -0.215535 0.111431 13 6 0 2.289259 -1.276978 0.867144 14 1 0 2.788387 0.421691 -0.261619 15 1 0 3.315353 -1.529208 1.117702 16 1 0 1.520382 -1.935577 1.265068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553804 0.000000 3 H 1.098538 2.181468 0.000000 4 H 1.100269 2.165227 1.764074 0.000000 5 H 2.181468 1.098538 3.084943 2.517563 0.000000 6 H 2.165227 1.100269 2.517563 3.063215 1.764074 7 C 1.507797 2.548583 2.145812 2.147077 2.777679 8 C 2.527901 3.609400 2.653662 3.235491 3.990917 9 H 2.210435 2.877772 3.098559 2.561078 2.667923 10 H 3.518358 4.494503 3.737086 4.150287 4.707959 11 H 2.796162 3.916822 2.467241 3.552788 4.541369 12 C 2.548583 1.507797 2.777679 2.764648 2.145812 13 C 3.609400 2.527901 3.990917 3.526208 2.653662 14 H 2.877772 2.210435 2.667923 3.176943 3.098559 15 H 4.494503 3.518358 4.707959 4.340393 3.737086 16 H 3.916822 2.796162 4.541369 3.744624 2.467241 6 7 8 9 10 6 H 0.000000 7 C 2.764648 0.000000 8 C 3.526208 1.338181 0.000000 9 H 3.176943 1.091647 2.099693 0.000000 10 H 4.340393 2.123648 1.085942 2.446677 0.000000 11 H 3.744624 2.122426 1.087782 3.081448 1.846287 12 C 2.147077 3.888849 4.897116 4.281392 5.867192 13 C 3.235491 4.897116 6.035048 5.075690 6.957290 14 H 2.561078 4.281392 5.075690 4.890898 6.111175 15 H 4.150287 5.867192 6.957290 6.111175 7.921143 16 H 3.552788 5.000975 6.243437 4.941456 7.065150 11 12 13 14 15 11 H 0.000000 12 C 5.000975 0.000000 13 C 6.243437 1.338181 0.000000 14 H 4.941456 1.091647 2.099693 0.000000 15 H 7.065150 2.123648 1.085942 2.446677 0.000000 16 H 6.626140 2.122426 1.087782 3.081448 1.846287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562194 0.210548 0.493138 2 6 0 0.562194 -0.210548 -0.493138 3 1 0 -0.674001 1.303246 0.475910 4 1 0 -0.242904 -0.058561 1.511089 5 1 0 0.674001 -1.303246 -0.475910 6 1 0 0.242904 0.058560 -1.511089 7 6 0 -1.884288 -0.444089 0.181741 8 6 0 -3.006851 0.204288 -0.150207 9 1 0 -1.890780 -1.535002 0.221227 10 1 0 -3.929436 -0.321680 -0.377066 11 1 0 -3.044575 1.289888 -0.207813 12 6 0 1.884288 0.444089 -0.181742 13 6 0 3.006851 -0.204288 0.150207 14 1 0 1.890779 1.535002 -0.221227 15 1 0 3.929436 0.321680 0.377067 16 1 0 3.044575 -1.289888 0.207813 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1840692 1.3280625 1.3079624 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0125186589 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=4914746. SCF Done: E(RB3LYP) = -234.559697516 A.U. after 9 cycles Convg = 0.1368D-08 -V/T = 2.0060 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 -0.000205193 0.000669266 0.000502608 2 6 0.000205193 -0.000669267 -0.000502612 3 1 -0.000033498 0.000011515 -0.000042402 4 1 0.000122869 -0.000071544 0.000011910 5 1 0.000033499 -0.000011515 0.000042403 6 1 -0.000122870 0.000071544 -0.000011911 7 6 0.000236647 -0.000411117 -0.000546861 8 6 -0.000009004 -0.000084354 -0.000156232 9 1 0.000010226 0.000084155 0.000200204 10 1 -0.000036518 0.000129114 0.000132061 11 1 0.000014601 0.000062304 0.000088416 12 6 -0.000236648 0.000411120 0.000546867 13 6 0.000009004 0.000084357 0.000156235 14 1 -0.000010226 -0.000084156 -0.000200206 15 1 0.000036518 -0.000129116 -0.000132063 16 1 -0.000014601 -0.000062305 -0.000088417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669267 RMS 0.000242930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000384133 RMS 0.000106382 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 4 5 6 DE= -2.83D-05 DEPred=-3.51D-05 R= 8.05D-01 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 2.4000D+00 1.6554D-01 Trust test= 8.05D-01 RLast= 5.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00237 0.00237 0.01254 0.01635 Eigenvalues --- 0.02619 0.02681 0.02681 0.03361 0.03718 Eigenvalues --- 0.03912 0.04789 0.05317 0.09068 0.09205 Eigenvalues --- 0.12611 0.12790 0.14745 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16051 0.19867 0.21945 Eigenvalues --- 0.22000 0.22685 0.27614 0.28519 0.28964 Eigenvalues --- 0.36723 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37298 0.38470 Eigenvalues --- 0.53871 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.78547791D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74498 0.35867 -0.18996 0.08631 Iteration 1 RMS(Cart)= 0.00442533 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000639 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93626 0.00038 -0.00073 0.00212 0.00139 2.93765 R2 2.07594 0.00000 0.00001 -0.00009 -0.00008 2.07586 R3 2.07921 0.00002 0.00013 -0.00019 -0.00005 2.07915 R4 2.84932 -0.00019 0.00071 -0.00096 -0.00026 2.84907 R5 2.07594 0.00000 0.00001 -0.00009 -0.00008 2.07586 R6 2.07921 0.00002 0.00013 -0.00019 -0.00005 2.07915 R7 2.84932 -0.00019 0.00071 -0.00096 -0.00026 2.84907 R8 2.52880 0.00006 -0.00016 0.00036 0.00020 2.52899 R9 2.06291 0.00001 -0.00002 0.00001 -0.00002 2.06289 R10 2.05213 0.00004 0.00008 0.00000 0.00008 2.05221 R11 2.05561 0.00001 0.00000 0.00003 0.00003 2.05564 R12 2.52880 0.00006 -0.00016 0.00036 0.00020 2.52899 R13 2.06291 0.00001 -0.00002 0.00001 -0.00002 2.06289 R14 2.05213 0.00004 0.00008 0.00000 0.00008 2.05221 R15 2.05561 0.00001 0.00000 0.00003 0.00003 2.05564 A1 1.91056 0.00009 0.00013 -0.00023 -0.00010 1.91046 A2 1.88702 -0.00003 -0.00006 -0.00005 -0.00011 1.88691 A3 1.96682 -0.00023 -0.00003 -0.00073 -0.00076 1.96607 A4 1.86223 -0.00002 0.00039 0.00004 0.00043 1.86266 A5 1.91705 0.00001 -0.00040 -0.00017 -0.00058 1.91647 A6 1.91701 0.00019 0.00001 0.00118 0.00119 1.91819 A7 1.91056 0.00009 0.00013 -0.00023 -0.00010 1.91046 A8 1.88702 -0.00003 -0.00006 -0.00005 -0.00011 1.88691 A9 1.96682 -0.00023 -0.00003 -0.00073 -0.00076 1.96607 A10 1.86223 -0.00002 0.00039 0.00004 0.00043 1.86266 A11 1.91705 0.00001 -0.00040 -0.00017 -0.00058 1.91647 A12 1.91701 0.00019 0.00001 0.00118 0.00119 1.91819 A13 2.18514 0.00001 -0.00023 0.00005 -0.00016 2.18498 A14 2.01708 -0.00005 0.00032 -0.00039 -0.00005 2.01703 A15 2.08080 0.00004 -0.00006 0.00035 0.00031 2.08111 A16 2.12919 0.00004 -0.00027 0.00041 0.00014 2.12933 A17 2.12443 -0.00003 -0.00025 -0.00005 -0.00029 2.12413 A18 2.02957 0.00000 0.00050 -0.00036 0.00015 2.02971 A19 2.18514 0.00001 -0.00023 0.00005 -0.00016 2.18498 A20 2.01708 -0.00005 0.00032 -0.00039 -0.00005 2.01703 A21 2.08080 0.00004 -0.00006 0.00035 0.00031 2.08111 A22 2.12919 0.00004 -0.00027 0.00041 0.00014 2.12933 A23 2.12443 -0.00003 -0.00025 -0.00005 -0.00029 2.12413 A24 2.02957 0.00000 0.00050 -0.00036 0.00015 2.02971 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11931 0.00001 0.00051 -0.00011 0.00040 -1.11891 D3 1.00280 0.00008 0.00045 0.00088 0.00133 1.00413 D4 1.11931 -0.00001 -0.00051 0.00011 -0.00040 1.11891 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01949 0.00007 -0.00005 0.00099 0.00093 -1.01855 D7 -1.00280 -0.00008 -0.00046 -0.00088 -0.00133 -1.00413 D8 1.01949 -0.00007 0.00005 -0.00099 -0.00093 1.01855 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06641 -0.00010 -0.00949 -0.00012 -0.00961 -2.07601 D11 1.05557 0.00008 -0.00259 0.00068 -0.00191 1.05366 D12 0.06874 -0.00013 -0.00964 -0.00103 -0.01068 0.05807 D13 -3.09246 0.00004 -0.00275 -0.00024 -0.00298 -3.09544 D14 2.11177 -0.00004 -0.00940 -0.00039 -0.00979 2.10198 D15 -1.04943 0.00014 -0.00251 0.00041 -0.00210 -1.05153 D16 2.06641 0.00010 0.00949 0.00012 0.00961 2.07601 D17 -1.05557 -0.00008 0.00259 -0.00068 0.00191 -1.05366 D18 -0.06874 0.00013 0.00964 0.00103 0.01068 -0.05807 D19 3.09246 -0.00004 0.00275 0.00024 0.00298 3.09544 D20 -2.11177 0.00004 0.00940 0.00039 0.00979 -2.10198 D21 1.04943 -0.00014 0.00251 -0.00041 0.00210 1.05153 D22 3.12750 0.00025 0.00669 0.00035 0.00704 3.13454 D23 -0.01380 0.00000 0.00149 0.00106 0.00255 -0.01125 D24 0.00618 0.00006 -0.00044 -0.00047 -0.00091 0.00527 D25 -3.13512 -0.00019 -0.00564 0.00024 -0.00540 -3.14052 D26 -3.12750 -0.00025 -0.00669 -0.00035 -0.00704 -3.13454 D27 0.01380 0.00000 -0.00149 -0.00106 -0.00255 0.01125 D28 -0.00618 -0.00006 0.00044 0.00047 0.00091 -0.00527 D29 3.13512 0.00019 0.00564 -0.00024 0.00540 3.14052 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.011138 0.001800 NO RMS Displacement 0.004423 0.001200 NO Predicted change in Energy=-6.216772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228111 1.626226 0.265336 2 6 0 0.588372 0.209397 -0.263245 3 1 0 0.955160 2.355400 -0.117285 4 1 0 0.332860 1.619547 1.360558 5 1 0 -0.138677 -0.519777 0.119377 6 1 0 0.483623 0.216076 -1.358467 7 6 0 -1.168190 2.049730 -0.114174 8 6 0 -1.473882 3.114165 -0.865531 9 1 0 -1.971760 1.412154 0.259247 10 1 0 -2.500301 3.368257 -1.113043 11 1 0 -0.705343 3.775703 -1.259253 12 6 0 1.984673 -0.214107 0.116265 13 6 0 2.290365 -1.278542 0.867623 14 1 0 2.788243 0.423469 -0.257155 15 1 0 3.316784 -1.532634 1.115134 16 1 0 1.521826 -1.940079 1.261344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554539 0.000000 3 H 1.098497 2.182010 0.000000 4 H 1.100240 2.165767 1.764301 0.000000 5 H 2.182010 1.098497 3.085310 2.517854 0.000000 6 H 2.165767 1.100240 2.517854 3.063586 1.764301 7 C 1.507660 2.548443 2.145241 2.147800 2.777915 8 C 2.527767 3.612938 2.652517 3.233214 3.994791 9 H 2.210270 2.876439 3.098121 2.562650 2.666855 10 H 3.518356 4.498940 3.735991 4.147709 4.713060 11 H 2.795703 3.922278 2.465486 3.548279 4.546743 12 C 2.548443 1.507660 2.777915 2.763881 2.145241 13 C 3.612938 2.527767 3.994791 3.531817 2.652517 14 H 2.876439 2.210270 2.666855 3.174351 3.098121 15 H 4.498940 3.518356 4.713060 4.347445 3.735991 16 H 3.922278 2.795703 4.546743 3.754254 2.465486 6 7 8 9 10 6 H 0.000000 7 C 2.763881 0.000000 8 C 3.531817 1.338285 0.000000 9 H 3.174351 1.091637 2.099964 0.000000 10 H 4.347445 2.123858 1.085984 2.447218 0.000000 11 H 3.754254 2.122360 1.087796 3.081561 1.846419 12 C 2.147800 3.888265 4.899278 4.280015 5.870224 13 C 3.233214 4.899278 6.038978 5.076975 6.961772 14 H 2.562650 4.280015 5.076975 4.888947 6.113348 15 H 4.147709 5.870224 6.961772 6.113348 7.926032 16 H 3.548279 5.004680 6.248460 4.944372 7.070619 11 12 13 14 15 11 H 0.000000 12 C 5.004680 0.000000 13 C 6.248460 1.338285 0.000000 14 H 4.944372 1.091637 2.099964 0.000000 15 H 7.070619 2.123858 1.085984 2.447218 0.000000 16 H 6.632032 2.122360 1.087796 3.081561 1.846419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563688 0.216050 0.489618 2 6 0 0.563688 -0.216050 -0.489618 3 1 0 -0.676373 1.308321 0.458911 4 1 0 -0.246375 -0.040881 1.511297 5 1 0 0.676373 -1.308321 -0.458911 6 1 0 0.246375 0.040881 -1.511297 7 6 0 -1.884365 -0.442622 0.181395 8 6 0 -3.008922 0.202334 -0.150889 9 1 0 -1.889882 -1.533120 0.230952 10 1 0 -3.932296 -0.325952 -0.369186 11 1 0 -3.048359 1.287622 -0.213304 12 6 0 1.884365 0.442622 -0.181395 13 6 0 3.008921 -0.202334 0.150889 14 1 0 1.889882 1.533120 -0.230952 15 1 0 3.932296 0.325952 0.369186 16 1 0 3.048359 -1.287622 0.213304 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2351027 1.3269065 1.3064369 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9836943545 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=4914746. SCF Done: E(RB3LYP) = -234.559704334 A.U. after 8 cycles Convg = 0.6075D-08 -V/T = 2.0061 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 -0.000183694 0.000186151 -0.000017778 2 6 0.000183695 -0.000186151 0.000017779 3 1 0.000038374 0.000003682 0.000003636 4 1 0.000022677 -0.000040347 0.000008559 5 1 -0.000038375 -0.000003682 -0.000003637 6 1 -0.000022677 0.000040347 -0.000008558 7 6 0.000119232 0.000046286 -0.000050189 8 6 -0.000009137 -0.000092353 0.000046578 9 1 -0.000006686 -0.000009201 0.000024538 10 1 0.000005165 0.000024743 0.000006681 11 1 -0.000001141 0.000005462 -0.000008716 12 6 -0.000119232 -0.000046286 0.000050189 13 6 0.000009137 0.000092353 -0.000046578 14 1 0.000006686 0.000009201 -0.000024539 15 1 -0.000005165 -0.000024743 -0.000006681 16 1 0.000001141 -0.000005463 0.000008715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186151 RMS 0.000065704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000109613 RMS 0.000030527 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 4 5 6 7 DE= -6.82D-06 DEPred=-6.22D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 2.87D-02 DXNew= 2.4000D+00 8.6100D-02 Trust test= 1.10D+00 RLast= 2.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00237 0.01254 0.01686 Eigenvalues --- 0.02662 0.02681 0.02681 0.03478 0.03917 Eigenvalues --- 0.04064 0.04862 0.05318 0.08767 0.09197 Eigenvalues --- 0.12774 0.12784 0.15049 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16009 0.20340 0.21945 Eigenvalues --- 0.22000 0.22299 0.26532 0.28519 0.29079 Eigenvalues --- 0.36807 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37299 0.38453 Eigenvalues --- 0.53930 0.54280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.46047139D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13365 -0.11612 -0.02159 0.02719 -0.02313 Iteration 1 RMS(Cart)= 0.00209386 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93765 0.00011 0.00030 0.00034 0.00064 2.93829 R2 2.07586 0.00002 0.00000 0.00007 0.00007 2.07593 R3 2.07915 0.00001 -0.00001 0.00002 0.00001 2.07916 R4 2.84907 -0.00011 -0.00028 -0.00021 -0.00049 2.84857 R5 2.07586 0.00002 0.00000 0.00007 0.00007 2.07593 R6 2.07915 0.00001 -0.00001 0.00002 0.00001 2.07916 R7 2.84907 -0.00011 -0.00028 -0.00021 -0.00049 2.84857 R8 2.52899 -0.00007 0.00005 -0.00020 -0.00015 2.52884 R9 2.06289 0.00002 0.00000 0.00006 0.00006 2.06296 R10 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R11 2.05564 0.00000 -0.00001 0.00003 0.00002 2.05565 R12 2.52899 -0.00007 0.00005 -0.00020 -0.00015 2.52884 R13 2.06289 0.00002 0.00000 0.00006 0.00006 2.06296 R14 2.05221 0.00000 -0.00001 0.00002 0.00001 2.05222 R15 2.05564 0.00000 -0.00001 0.00003 0.00002 2.05565 A1 1.91046 0.00000 0.00003 -0.00007 -0.00004 1.91042 A2 1.88691 -0.00003 -0.00003 -0.00054 -0.00058 1.88634 A3 1.96607 -0.00001 -0.00010 -0.00003 -0.00013 1.96594 A4 1.86266 0.00000 -0.00011 0.00021 0.00010 1.86276 A5 1.91647 0.00002 0.00007 0.00034 0.00042 1.91689 A6 1.91819 0.00002 0.00014 0.00009 0.00022 1.91842 A7 1.91046 0.00000 0.00003 -0.00007 -0.00004 1.91042 A8 1.88691 -0.00003 -0.00003 -0.00054 -0.00058 1.88634 A9 1.96607 -0.00001 -0.00010 -0.00003 -0.00013 1.96594 A10 1.86266 0.00000 -0.00011 0.00021 0.00010 1.86276 A11 1.91647 0.00002 0.00007 0.00034 0.00042 1.91689 A12 1.91819 0.00002 0.00014 0.00009 0.00022 1.91842 A13 2.18498 0.00004 0.00013 0.00009 0.00021 2.18520 A14 2.01703 -0.00003 -0.00013 -0.00005 -0.00019 2.01684 A15 2.08111 -0.00001 0.00002 -0.00003 -0.00002 2.08109 A16 2.12933 0.00002 0.00010 0.00005 0.00015 2.12949 A17 2.12413 0.00000 0.00005 -0.00007 -0.00002 2.12411 A18 2.02971 -0.00002 -0.00015 0.00002 -0.00013 2.02958 A19 2.18498 0.00004 0.00013 0.00009 0.00021 2.18520 A20 2.01703 -0.00003 -0.00013 -0.00005 -0.00019 2.01684 A21 2.08111 -0.00001 0.00002 -0.00003 -0.00002 2.08109 A22 2.12933 0.00002 0.00010 0.00005 0.00015 2.12949 A23 2.12413 0.00000 0.00005 -0.00007 -0.00002 2.12411 A24 2.02971 -0.00002 -0.00015 0.00002 -0.00013 2.02958 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11891 -0.00002 -0.00014 -0.00009 -0.00023 -1.11913 D3 1.00413 -0.00002 -0.00005 -0.00037 -0.00042 1.00371 D4 1.11891 0.00002 0.00014 0.00009 0.00023 1.11913 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01855 0.00000 0.00009 -0.00029 -0.00020 -1.01875 D7 -1.00413 0.00002 0.00005 0.00037 0.00042 -1.00371 D8 1.01855 0.00000 -0.00009 0.00029 0.00020 1.01875 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07601 -0.00001 0.00370 -0.00014 0.00357 -2.07244 D11 1.05366 0.00000 0.00389 -0.00028 0.00360 1.05727 D12 0.05807 -0.00001 0.00372 0.00001 0.00373 0.06180 D13 -3.09544 0.00000 0.00391 -0.00014 0.00377 -3.09167 D14 2.10198 0.00002 0.00371 0.00052 0.00423 2.10621 D15 -1.05153 0.00003 0.00390 0.00037 0.00427 -1.04727 D16 2.07601 0.00001 -0.00370 0.00014 -0.00357 2.07244 D17 -1.05366 0.00000 -0.00389 0.00028 -0.00360 -1.05727 D18 -0.05807 0.00001 -0.00372 -0.00001 -0.00373 -0.06180 D19 3.09544 0.00000 -0.00391 0.00014 -0.00377 3.09167 D20 -2.10198 -0.00002 -0.00371 -0.00052 -0.00423 -2.10621 D21 1.05153 -0.00003 -0.00390 -0.00037 -0.00427 1.04727 D22 3.13454 0.00001 0.00008 0.00016 0.00024 3.13478 D23 -0.01125 0.00001 -0.00008 0.00002 -0.00007 -0.01132 D24 0.00527 0.00001 -0.00011 0.00031 0.00020 0.00547 D25 -3.14052 0.00000 -0.00027 0.00017 -0.00010 -3.14063 D26 -3.13454 -0.00001 -0.00008 -0.00016 -0.00024 -3.13478 D27 0.01125 -0.00001 0.00008 -0.00002 0.00007 0.01132 D28 -0.00527 -0.00001 0.00011 -0.00031 -0.00020 -0.00547 D29 3.14052 0.00000 0.00027 -0.00017 0.00010 3.14063 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005674 0.001800 NO RMS Displacement 0.002094 0.001200 NO Predicted change in Energy=-2.668698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227925 1.625944 0.266464 2 6 0 0.588558 0.209680 -0.264373 3 1 0 0.955447 2.355683 -0.114283 4 1 0 0.332108 1.616807 1.361726 5 1 0 -0.138964 -0.520059 0.116374 6 1 0 0.484376 0.218817 -1.359634 7 6 0 -1.167980 2.049804 -0.113072 8 6 0 -1.473452 3.113065 -0.866041 9 1 0 -1.971758 1.413366 0.261937 10 1 0 -2.499825 3.367599 -1.113304 11 1 0 -0.704729 3.773493 -1.261286 12 6 0 1.984463 -0.214181 0.115163 13 6 0 2.289935 -1.277441 0.868132 14 1 0 2.788241 0.422257 -0.259846 15 1 0 3.316308 -1.531976 1.115396 16 1 0 1.521212 -1.937870 1.263377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554879 0.000000 3 H 1.098533 2.182307 0.000000 4 H 1.100243 2.165634 1.764395 0.000000 5 H 2.182307 1.098533 3.085584 2.517738 0.000000 6 H 2.165634 1.100243 2.517738 3.063227 1.764395 7 C 1.507401 2.548406 2.145345 2.147738 2.777718 8 C 2.527604 3.611583 2.652982 3.234466 3.993193 9 H 2.209936 2.877687 3.098069 2.561000 2.668044 10 H 3.518202 4.497916 3.736432 4.148601 4.711652 11 H 2.795681 3.920101 2.466168 3.550565 4.544517 12 C 2.548406 1.507401 2.777718 2.763460 2.145345 13 C 3.611583 2.527604 3.993193 3.528937 2.652982 14 H 2.877687 2.209936 2.668044 3.176324 3.098069 15 H 4.497916 3.518202 4.711652 4.345223 3.736432 16 H 3.920101 2.795681 4.544517 3.749582 2.466168 6 7 8 9 10 6 H 0.000000 7 C 2.763460 0.000000 8 C 3.528937 1.338207 0.000000 9 H 3.176324 1.091671 2.099909 0.000000 10 H 4.345223 2.123878 1.085987 2.447278 0.000000 11 H 3.749582 2.122286 1.087805 3.081520 1.846352 12 C 2.147738 3.887881 4.898010 4.280437 5.869167 13 C 3.234466 4.898010 6.037133 5.076411 6.960193 14 H 2.561000 4.280437 5.076411 4.890005 6.112861 15 H 4.148601 5.869167 6.960193 6.112861 7.924666 16 H 3.550565 5.002790 6.246148 4.943127 7.068617 11 12 13 14 15 11 H 0.000000 12 C 5.002790 0.000000 13 C 6.246148 1.338207 0.000000 14 H 4.943127 1.091671 2.099909 0.000000 15 H 7.068617 2.123878 1.085987 2.447278 0.000000 16 H 6.629359 2.122286 1.087805 3.081520 1.846352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563312 0.213425 0.491469 2 6 0 0.563312 -0.213425 -0.491469 3 1 0 -0.675527 1.305944 0.467312 4 1 0 -0.244616 -0.049724 1.511136 5 1 0 0.675527 -1.305944 -0.467312 6 1 0 0.244616 0.049724 -1.511136 7 6 0 -1.884081 -0.443272 0.180703 8 6 0 -3.007948 0.203155 -0.150737 9 1 0 -1.890329 -1.533917 0.227579 10 1 0 -3.931628 -0.323871 -0.370797 11 1 0 -3.046679 1.288630 -0.210422 12 6 0 1.884081 0.443272 -0.180703 13 6 0 3.007948 -0.203155 0.150737 14 1 0 1.890329 1.533917 -0.227579 15 1 0 3.931628 0.323871 0.370796 16 1 0 3.046679 -1.288630 0.210422 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2146799 1.3274661 1.3071699 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9988429304 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=4914746. SCF Done: E(RB3LYP) = -234.559704235 A.U. after 8 cycles Convg = 0.2900D-08 -V/T = 2.0061 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 -0.000029186 0.000036422 0.000024682 2 6 0.000029186 -0.000036421 -0.000024683 3 1 0.000010427 -0.000020844 -0.000004945 4 1 0.000009978 0.000007976 0.000000481 5 1 -0.000010426 0.000020843 0.000004946 6 1 -0.000009978 -0.000007976 -0.000000481 7 6 0.000006529 -0.000008171 0.000015873 8 6 -0.000013811 0.000014602 0.000000436 9 1 -0.000002134 0.000002158 0.000002001 10 1 0.000005449 0.000002127 -0.000000756 11 1 0.000001464 0.000005510 -0.000003298 12 6 -0.000006530 0.000008171 -0.000015872 13 6 0.000013812 -0.000014603 -0.000000436 14 1 0.000002133 -0.000002157 -0.000002001 15 1 -0.000005449 -0.000002127 0.000000756 16 1 -0.000001464 -0.000005510 0.000003299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036422 RMS 0.000013502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038563 RMS 0.000008387 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 4 5 6 7 8 DE= 9.92D-08 DEPred=-2.67D-07 R=-3.72D-01 Trust test=-3.72D-01 RLast= 1.35D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01254 0.01689 Eigenvalues --- 0.02681 0.02681 0.02691 0.03498 0.03918 Eigenvalues --- 0.04070 0.04915 0.05320 0.07831 0.09194 Eigenvalues --- 0.12783 0.13161 0.14996 0.15958 0.15999 Eigenvalues --- 0.16000 0.16000 0.16066 0.20293 0.21626 Eigenvalues --- 0.21945 0.22000 0.25453 0.28519 0.29550 Eigenvalues --- 0.36778 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37289 0.37292 0.38438 Eigenvalues --- 0.53930 0.54787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.16702828D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00202 0.02166 -0.01352 -0.01566 0.00550 Iteration 1 RMS(Cart)= 0.00044115 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93829 0.00004 0.00004 0.00011 0.00015 2.93845 R2 2.07593 -0.00001 0.00000 -0.00001 -0.00002 2.07591 R3 2.07916 0.00000 0.00000 0.00001 0.00001 2.07916 R4 2.84857 0.00001 0.00000 0.00001 0.00001 2.84859 R5 2.07593 -0.00001 0.00000 -0.00001 -0.00002 2.07591 R6 2.07916 0.00000 0.00000 0.00001 0.00001 2.07916 R7 2.84857 0.00001 0.00000 0.00001 0.00001 2.84859 R8 2.52884 0.00002 0.00001 0.00003 0.00003 2.52888 R9 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R10 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R11 2.05565 0.00000 0.00001 0.00001 0.00001 2.05566 R12 2.52884 0.00002 0.00001 0.00003 0.00003 2.52888 R13 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R14 2.05222 0.00000 0.00000 -0.00001 -0.00001 2.05221 R15 2.05565 0.00000 0.00001 0.00001 0.00001 2.05566 A1 1.91042 -0.00002 -0.00002 -0.00017 -0.00019 1.91024 A2 1.88634 0.00000 0.00001 0.00002 0.00003 1.88636 A3 1.96594 0.00000 -0.00001 0.00002 0.00001 1.96595 A4 1.86276 0.00000 0.00002 -0.00004 -0.00003 1.86273 A5 1.91689 0.00001 -0.00002 0.00013 0.00011 1.91700 A6 1.91842 0.00000 0.00003 0.00004 0.00007 1.91849 A7 1.91042 -0.00002 -0.00002 -0.00017 -0.00019 1.91024 A8 1.88634 0.00000 0.00001 0.00002 0.00003 1.88636 A9 1.96594 0.00000 -0.00001 0.00002 0.00001 1.96595 A10 1.86276 0.00000 0.00002 -0.00004 -0.00003 1.86273 A11 1.91689 0.00001 -0.00002 0.00013 0.00011 1.91700 A12 1.91842 0.00000 0.00003 0.00004 0.00007 1.91849 A13 2.18520 0.00001 -0.00002 0.00006 0.00004 2.18524 A14 2.01684 0.00000 0.00000 -0.00001 -0.00001 2.01683 A15 2.08109 -0.00001 0.00002 -0.00005 -0.00004 2.08105 A16 2.12949 0.00000 0.00000 0.00001 0.00002 2.12950 A17 2.12411 0.00000 -0.00001 0.00003 0.00002 2.12413 A18 2.02958 -0.00001 0.00001 -0.00004 -0.00003 2.02954 A19 2.18520 0.00001 -0.00002 0.00006 0.00004 2.18524 A20 2.01684 0.00000 0.00000 -0.00001 -0.00001 2.01683 A21 2.08109 -0.00001 0.00002 -0.00005 -0.00004 2.08105 A22 2.12949 0.00000 0.00000 0.00001 0.00002 2.12950 A23 2.12411 0.00000 -0.00001 0.00003 0.00002 2.12413 A24 2.02958 -0.00001 0.00001 -0.00004 -0.00003 2.02954 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11913 -0.00001 0.00001 -0.00013 -0.00012 -1.11925 D3 1.00371 0.00000 0.00005 -0.00006 -0.00001 1.00370 D4 1.11913 0.00001 -0.00001 0.00013 0.00012 1.11925 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01875 0.00000 0.00003 0.00008 0.00011 -1.01864 D7 -1.00371 0.00000 -0.00005 0.00006 0.00001 -1.00370 D8 1.01875 0.00000 -0.00003 -0.00008 -0.00011 1.01864 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07244 0.00001 -0.00080 0.00009 -0.00071 -2.07315 D11 1.05727 0.00000 -0.00082 0.00009 -0.00072 1.05655 D12 0.06180 -0.00001 -0.00084 -0.00002 -0.00086 0.06093 D13 -3.09167 -0.00001 -0.00086 -0.00002 -0.00088 -3.09255 D14 2.10621 0.00000 -0.00081 0.00002 -0.00080 2.10541 D15 -1.04727 0.00000 -0.00083 0.00003 -0.00081 -1.04807 D16 2.07244 -0.00001 0.00080 -0.00009 0.00071 2.07315 D17 -1.05727 0.00000 0.00082 -0.00009 0.00072 -1.05655 D18 -0.06180 0.00001 0.00084 0.00002 0.00086 -0.06093 D19 3.09167 0.00001 0.00086 0.00002 0.00088 3.09255 D20 -2.10621 0.00000 0.00081 -0.00002 0.00080 -2.10541 D21 1.04727 0.00000 0.00083 -0.00003 0.00081 1.04807 D22 3.13478 -0.00001 -0.00002 -0.00007 -0.00009 3.13470 D23 -0.01132 0.00000 0.00008 -0.00011 -0.00003 -0.01135 D24 0.00547 0.00000 0.00000 -0.00008 -0.00007 0.00540 D25 -3.14063 0.00000 0.00010 -0.00012 -0.00002 -3.14065 D26 -3.13478 0.00001 0.00002 0.00007 0.00009 -3.13470 D27 0.01132 0.00000 -0.00008 0.00011 0.00003 0.01135 D28 -0.00547 0.00000 0.00000 0.00008 0.00007 -0.00540 D29 3.14063 0.00000 -0.00010 0.00012 0.00002 3.14065 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-2.277681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5549 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0985 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5074 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0985 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5074 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3382 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(8,10) 1.086 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3382 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(13,15) 1.086 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4591 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0791 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6401 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.7283 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8298 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9173 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4591 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.0791 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6401 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.7283 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8298 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9173 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2026 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5565 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.2374 -DE/DX = 0.0 ! ! A16 A(7,8,10) 122.0106 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7027 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2863 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2026 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5565 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2374 -DE/DX = 0.0 ! ! A22 A(12,13,15) 122.0106 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7027 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2863 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.1216 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.5083 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.1216 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.3701 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.5083 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.3701 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -118.7423 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.577 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.5408 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -177.1399 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.6768 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.0039 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 118.7423 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -60.577 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -3.5408 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 177.1399 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -120.6768 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 60.0039 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.6099 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.6484 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3136 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9447 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.6099 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.6484 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3136 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227925 1.625944 0.266464 2 6 0 0.588558 0.209680 -0.264373 3 1 0 0.955447 2.355683 -0.114283 4 1 0 0.332108 1.616807 1.361726 5 1 0 -0.138964 -0.520059 0.116374 6 1 0 0.484376 0.218817 -1.359634 7 6 0 -1.167980 2.049804 -0.113072 8 6 0 -1.473452 3.113065 -0.866041 9 1 0 -1.971758 1.413366 0.261937 10 1 0 -2.499825 3.367599 -1.113304 11 1 0 -0.704729 3.773493 -1.261286 12 6 0 1.984463 -0.214181 0.115163 13 6 0 2.289935 -1.277441 0.868132 14 1 0 2.788241 0.422257 -0.259846 15 1 0 3.316308 -1.531976 1.115396 16 1 0 1.521212 -1.937870 1.263377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554879 0.000000 3 H 1.098533 2.182307 0.000000 4 H 1.100243 2.165634 1.764395 0.000000 5 H 2.182307 1.098533 3.085584 2.517738 0.000000 6 H 2.165634 1.100243 2.517738 3.063227 1.764395 7 C 1.507401 2.548406 2.145345 2.147738 2.777718 8 C 2.527604 3.611583 2.652982 3.234466 3.993193 9 H 2.209936 2.877687 3.098069 2.561000 2.668044 10 H 3.518202 4.497916 3.736432 4.148601 4.711652 11 H 2.795681 3.920101 2.466168 3.550565 4.544517 12 C 2.548406 1.507401 2.777718 2.763460 2.145345 13 C 3.611583 2.527604 3.993193 3.528937 2.652982 14 H 2.877687 2.209936 2.668044 3.176324 3.098069 15 H 4.497916 3.518202 4.711652 4.345223 3.736432 16 H 3.920101 2.795681 4.544517 3.749582 2.466168 6 7 8 9 10 6 H 0.000000 7 C 2.763460 0.000000 8 C 3.528937 1.338207 0.000000 9 H 3.176324 1.091671 2.099909 0.000000 10 H 4.345223 2.123878 1.085987 2.447278 0.000000 11 H 3.749582 2.122286 1.087805 3.081520 1.846352 12 C 2.147738 3.887881 4.898010 4.280437 5.869167 13 C 3.234466 4.898010 6.037133 5.076411 6.960193 14 H 2.561000 4.280437 5.076411 4.890005 6.112861 15 H 4.148601 5.869167 6.960193 6.112861 7.924666 16 H 3.550565 5.002790 6.246148 4.943127 7.068617 11 12 13 14 15 11 H 0.000000 12 C 5.002790 0.000000 13 C 6.246148 1.338207 0.000000 14 H 4.943127 1.091671 2.099909 0.000000 15 H 7.068617 2.123878 1.085987 2.447278 0.000000 16 H 6.629359 2.122286 1.087805 3.081520 1.846352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563312 0.213425 0.491469 2 6 0 0.563312 -0.213425 -0.491469 3 1 0 -0.675527 1.305944 0.467312 4 1 0 -0.244616 -0.049724 1.511136 5 1 0 0.675527 -1.305944 -0.467312 6 1 0 0.244616 0.049724 -1.511136 7 6 0 -1.884081 -0.443272 0.180703 8 6 0 -3.007948 0.203155 -0.150737 9 1 0 -1.890329 -1.533917 0.227579 10 1 0 -3.931628 -0.323871 -0.370797 11 1 0 -3.046679 1.288630 -0.210422 12 6 0 1.884081 0.443272 -0.180703 13 6 0 3.007948 -0.203155 0.150737 14 1 0 1.890329 1.533917 -0.227579 15 1 0 3.931628 0.323871 0.370796 16 1 0 3.046679 -1.288630 0.210422 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2146799 1.3274661 1.3071699 ********************************************************************** 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 -- -10.18545 -10.18544 -10.18322 -10.18311 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81136 -0.77187 -0.71271 -0.63346 Alpha occ. eigenvalues -- -0.55828 -0.54958 -0.47724 -0.46109 -0.44230 Alpha occ. eigenvalues -- -0.40362 -0.40283 -0.38156 -0.35141 -0.33864 Alpha occ. eigenvalues -- -0.32994 -0.26067 -0.24746 Alpha virt. eigenvalues -- 0.01853 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14643 0.15081 0.15756 0.18699 0.18721 Alpha virt. eigenvalues -- 0.19157 0.20510 0.24130 0.29706 0.31277 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51111 0.53613 0.54639 Alpha virt. eigenvalues -- 0.55113 0.56901 0.59167 0.62537 0.62960 Alpha virt. eigenvalues -- 0.66081 0.67257 0.70886 0.71125 0.71904 Alpha virt. eigenvalues -- 0.76218 0.79263 0.81435 0.85457 0.87026 Alpha virt. eigenvalues -- 0.90304 0.90665 0.94142 0.95228 0.96396 Alpha virt. eigenvalues -- 0.96973 0.99073 1.00337 1.03511 1.14084 Alpha virt. eigenvalues -- 1.22040 1.23460 1.36530 1.37199 1.41516 Alpha virt. eigenvalues -- 1.61956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139047 0.303386 0.374517 0.366607 -0.041850 -0.046760 2 C 0.303386 5.139047 -0.041850 -0.046760 0.374517 0.366607 3 H 0.374517 -0.041850 0.608855 -0.036553 0.005278 -0.004792 4 H 0.366607 -0.046760 -0.036553 0.606951 -0.004792 0.006211 5 H -0.041850 0.374517 0.005278 -0.004792 0.608855 -0.036553 6 H -0.046760 0.366607 -0.004792 0.006211 -0.036553 0.606951 7 C 0.346894 -0.043437 -0.044680 -0.036515 -0.001587 0.000633 8 C -0.038246 -0.001168 -0.005180 0.000862 0.000086 0.001686 9 H -0.053847 -0.002130 0.005021 -0.002145 0.003887 -0.000237 10 H 0.004761 -0.000107 0.000114 -0.000208 0.000008 -0.000053 11 H -0.011380 0.000190 0.006154 0.000182 0.000016 0.000071 12 C -0.043437 0.346894 -0.001587 0.000633 -0.044680 -0.036515 13 C -0.001168 -0.038246 0.000086 0.001686 -0.005180 0.000862 14 H -0.002130 -0.053847 0.003887 -0.000237 0.005021 -0.002145 15 H -0.000107 0.004761 0.000008 -0.000053 0.000114 -0.000208 16 H 0.000190 -0.011380 0.000016 0.000071 0.006154 0.000182 7 8 9 10 11 12 1 C 0.346894 -0.038246 -0.053847 0.004761 -0.011380 -0.043437 2 C -0.043437 -0.001168 -0.002130 -0.000107 0.000190 0.346894 3 H -0.044680 -0.005180 0.005021 0.000114 0.006154 -0.001587 4 H -0.036515 0.000862 -0.002145 -0.000208 0.000182 0.000633 5 H -0.001587 0.000086 0.003887 0.000008 0.000016 -0.044680 6 H 0.000633 0.001686 -0.000237 -0.000053 0.000071 -0.036515 7 C 4.860396 0.648078 0.370665 -0.026330 -0.040187 0.004862 8 C 0.648078 4.999670 -0.045452 0.365960 0.374875 -0.000072 9 H 0.370665 -0.045452 0.608975 -0.007371 0.005557 0.000059 10 H -0.026330 0.365960 -0.007371 0.581265 -0.041582 0.000002 11 H -0.040187 0.374875 0.005557 -0.041582 0.585077 -0.000004 12 C 0.004862 -0.000072 0.000059 0.000002 -0.000004 4.860396 13 C -0.000072 0.000000 0.000001 0.000000 0.000000 0.648078 14 H 0.000059 0.000001 0.000004 0.000000 -0.000001 0.370665 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026330 16 H -0.000004 0.000000 -0.000001 0.000000 0.000000 -0.040187 13 14 15 16 1 C -0.001168 -0.002130 -0.000107 0.000190 2 C -0.038246 -0.053847 0.004761 -0.011380 3 H 0.000086 0.003887 0.000008 0.000016 4 H 0.001686 -0.000237 -0.000053 0.000071 5 H -0.005180 0.005021 0.000114 0.006154 6 H 0.000862 -0.002145 -0.000208 0.000182 7 C -0.000072 0.000059 0.000002 -0.000004 8 C 0.000000 0.000001 0.000000 0.000000 9 H 0.000001 0.000004 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.648078 0.370665 -0.026330 -0.040187 13 C 4.999670 -0.045452 0.365960 0.374875 14 H -0.045452 0.608975 -0.007371 0.005557 15 H 0.365960 -0.007371 0.581265 -0.041582 16 H 0.374875 0.005557 -0.041582 0.585077 Mulliken atomic charges: 1 1 C -0.296476 2 C -0.296476 3 H 0.130705 4 H 0.144060 5 H 0.130705 6 H 0.144060 7 C -0.038775 8 C -0.301100 9 H 0.117013 10 H 0.123542 11 H 0.121031 12 C -0.038775 13 C -0.301100 14 H 0.117013 15 H 0.123542 16 H 0.121031 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021710 2 C -0.021710 7 C 0.078238 8 C -0.056528 12 C 0.078238 13 C -0.056528 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5761 YY= -35.9983 ZZ= -40.7618 XY= 0.1822 XZ= 1.1423 YZ= -0.4125 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1307 YY= 2.4471 ZZ= -2.3164 XY= 0.1822 XZ= 1.1423 YZ= -0.4125 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.3564 YYYY= -100.9558 ZZZZ= -84.3062 XXXY= 7.5377 XXXZ= 27.8753 YYYX= -1.1504 YYYZ= -1.0058 ZZZX= -0.2684 ZZZY= -0.8179 XXYY= -188.7527 XXZZ= -218.0542 YYZZ= -33.5383 XXYZ= -0.3712 YYXZ= 0.4861 ZZXY= 0.0240 N-N= 2.109988429304D+02 E-N=-9.647374086373D+02 KE= 2.331489417789D+02 1|1|UNPC-CHWS-130|FOpt|RB3LYP|6-31G|C6H10|HL1910|13-Mar-2013|0||# opt b3lyp/6-31g geom=connectivity||app_Ci_631g||0,1|C,0.2279254768,1.62594 36288,0.2664642559|C,0.5885575928,0.2096796372,-0.2643729422|H,0.95544 67862,2.3556827166,-0.1142828287|H,0.3321075588,1.616806762,1.36172551 19|H,-0.1389637183,-0.5200594488,0.1163741424|H,0.4843755008,0.2188165 047,-1.3596341967|C,-1.1679798787,2.0498042091,-0.1130721542|C,-1.4734 518147,3.1130645342,-0.8660405309|H,-1.9717581564,1.4133663922,0.26193 711|H,-2.4998248595,3.3675988974,-1.1133043142|H,-0.7047291588,3.77349 31076,-1.2612855773|C,1.9844629548,-0.2141809393,0.1151634506|C,2.2899 349034,-1.2774412733,0.8681318093|H,2.788241226,0.4222568858,-0.259845 814|H,3.3163079516,-1.5319756322,1.1153955825|H,1.5212122553,-1.937869 862,1.2633768455||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5597042|R MSD=2.900e-009|RMSF=1.350e-005|Dipole=0.,0.,0.|Quadrupole=1.122589,-0. 3132103,-0.8093786,0.8486032,-0.2190001,-1.483774|PG=C01 [X(C6H10)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 22:45:27 2013.