Entering Link 1 = C:\G09W\l1.exe PID= 2076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_hexadiene_structure3_opt2.chk -------------------------------------- # opt b3lyp/6-31g(d) 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=6,7=1,11=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=6,7=1,11=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; -------------------------------------- hexadiene structure 3 2nd optimization -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95647 -0.21875 -0.14664 C 1.87026 0.45397 0.16935 C 0.54402 -0.17021 0.52736 C -0.544 0.17016 -0.52729 C -1.87024 -0.45397 -0.16924 C -2.95648 0.2188 0.14657 H 2.97532 -1.29321 -0.15463 H 3.87296 0.2751 -0.40796 H 1.8901 1.53072 0.16608 H 0.21022 0.19642 1.49306 H 0.64938 -1.24727 0.60152 H -0.64933 1.24723 -0.60148 H -0.21018 -0.1965 -1.49297 H -1.89013 -1.53072 -0.16606 H -3.87311 -0.27503 0.40746 H -2.97538 1.29325 0.15426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0747 estimate D2E/DX2 ! ! R3 R(1,8) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.5089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.553 estimate D2E/DX2 ! ! R7 R(3,10) 1.0855 estimate D2E/DX2 ! ! R8 R(3,11) 1.0847 estimate D2E/DX2 ! ! R9 R(4,5) 1.5089 estimate D2E/DX2 ! ! R10 R(4,12) 1.0847 estimate D2E/DX2 ! ! R11 R(4,13) 1.0855 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8231 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8672 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3095 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.815 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6768 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3456 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.977 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.9742 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.3405 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.395 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.722 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3448 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.3952 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3388 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9744 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.9792 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7218 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8148 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.4997 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6776 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8668 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8234 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3095 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -1.0846 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.9958 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.0852 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.174 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6841 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 125.2146 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 6.7418 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2678 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -55.8335 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -174.3063 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -179.9975 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.2348 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.9379 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -58.9341 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 62.8286 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -179.9987 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 58.2396 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -179.9977 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -62.825 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6944 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2758 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -6.7314 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.2984 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.2054 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.8244 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.1159 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.0912 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1857 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9786 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 2.956466 -0.218754 -0.146644 2 6 0 1.870259 0.453967 0.169354 3 6 0 0.544024 -0.170207 0.527363 4 6 0 -0.544004 0.170165 -0.527291 5 6 0 -1.870241 -0.453966 -0.169235 6 6 0 -2.956476 0.218796 0.146575 7 1 0 2.975319 -1.293211 -0.154634 8 1 0 3.872962 0.275098 -0.407956 9 1 0 1.890096 1.530716 0.166078 10 1 0 0.210217 0.196424 1.493058 11 1 0 0.649376 -1.247270 0.601519 12 1 0 -0.649332 1.247232 -0.601479 13 1 0 -0.210181 -0.196498 -1.492970 14 1 0 -1.890131 -1.530718 -0.166056 15 1 0 -3.873108 -0.275027 0.407462 16 1 0 -2.975383 1.293254 0.154257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316151 0.000000 3 C 2.505299 1.508862 0.000000 4 C 3.542519 2.528740 1.553046 0.000000 5 C 4.832488 3.863979 2.528724 1.508857 0.000000 6 C 5.936355 4.832515 3.542572 2.505290 1.316150 7 H 1.074652 2.092548 2.763594 3.829618 4.917723 8 H 1.073377 2.091913 3.486395 4.419823 5.794213 9 H 2.072580 1.076936 2.198994 2.873448 4.265153 10 H 3.225349 2.138752 1.085547 2.156699 2.741265 11 H 2.634436 2.138114 1.084741 2.169675 2.751702 12 H 3.918899 2.751689 2.169681 1.084745 2.138114 13 H 3.441038 2.741288 2.156678 1.085548 2.138776 14 H 5.021069 4.265210 2.873487 2.198989 1.076941 15 H 6.852247 5.794342 4.420002 3.486387 2.091907 16 H 6.128910 4.917812 3.829771 2.763592 2.092550 6 7 8 9 10 6 C 0.000000 7 H 6.128872 0.000000 8 H 6.852145 1.824700 0.000000 9 H 5.021033 3.042224 2.416164 0.000000 10 H 3.441143 3.546785 4.127438 2.522539 0.000000 11 H 3.918991 2.446198 3.705151 3.073467 1.752700 12 H 2.634422 4.448776 4.629647 2.667996 2.496018 13 H 3.225323 3.625098 4.251084 3.185416 3.040968 14 H 2.072590 4.871256 6.044231 4.875737 3.185458 15 H 1.073377 6.946481 7.808274 6.044295 4.251392 16 H 1.074652 6.495850 6.946406 4.871284 3.625393 11 12 13 14 15 11 H 0.000000 12 H 3.058821 0.000000 13 H 2.495966 1.752702 0.000000 14 H 2.668073 3.073464 2.522514 0.000000 15 H 4.629879 3.705127 4.127329 2.416171 0.000000 16 H 4.448953 2.446175 3.546697 3.042235 1.824700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956466 -0.218754 -0.146644 2 6 0 1.870259 0.453967 0.169354 3 6 0 0.544024 -0.170207 0.527363 4 6 0 -0.544004 0.170165 -0.527291 5 6 0 -1.870241 -0.453966 -0.169235 6 6 0 -2.956476 0.218796 0.146575 7 1 0 2.975319 -1.293211 -0.154634 8 1 0 3.872962 0.275098 -0.407956 9 1 0 1.890096 1.530716 0.166078 10 1 0 0.210217 0.196424 1.493058 11 1 0 0.649376 -1.247270 0.601519 12 1 0 -0.649332 1.247232 -0.601479 13 1 0 -0.210181 -0.196498 -1.492970 14 1 0 -1.890131 -1.530718 -0.166056 15 1 0 -3.873108 -0.275027 0.407462 16 1 0 -2.975383 1.293254 0.154257 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9067749 1.3637479 1.3465296 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0910864947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548034 A.U. after 13 cycles Convg = 0.2496D-08 -V/T = 2.0091 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63160 Alpha occ. eigenvalues -- -0.55833 -0.54966 -0.47881 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40160 -0.38034 -0.35148 -0.34131 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24778 Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15107 0.15610 0.16312 0.19168 0.19232 Alpha virt. eigenvalues -- 0.19685 0.20901 0.24091 0.29672 0.31580 Alpha virt. eigenvalues -- 0.37759 0.38180 0.48662 0.50992 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54910 0.58115 0.60417 0.60607 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68469 0.69640 0.70100 Alpha virt. eigenvalues -- 0.75215 0.76893 0.79561 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90956 0.91333 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97902 1.00199 1.11371 Alpha virt. eigenvalues -- 1.18440 1.19739 1.31238 1.32488 1.34804 Alpha virt. eigenvalues -- 1.37442 1.47133 1.49154 1.60038 1.61924 Alpha virt. eigenvalues -- 1.68264 1.71868 1.75974 1.84554 1.91068 Alpha virt. eigenvalues -- 1.92664 1.95279 2.00598 2.00711 2.02946 Alpha virt. eigenvalues -- 2.10828 2.14549 2.21389 2.25219 2.26400 Alpha virt. eigenvalues -- 2.37026 2.38054 2.43405 2.47887 2.51599 Alpha virt. eigenvalues -- 2.61150 2.64053 2.79180 2.80635 2.87306 Alpha virt. eigenvalues -- 2.94874 4.11921 4.14379 4.19006 4.33364 Alpha virt. eigenvalues -- 4.40024 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993772 0.696102 -0.032578 -0.002430 -0.000024 -0.000002 2 C 0.696102 4.758257 0.389235 -0.043162 0.004241 -0.000024 3 C -0.032578 0.389235 5.051685 0.355082 -0.043168 -0.002427 4 C -0.002430 -0.043162 0.355082 5.051676 0.389237 -0.032576 5 C -0.000024 0.004241 -0.043168 0.389237 4.758248 0.696101 6 C -0.000002 -0.000024 -0.002427 -0.032576 0.696101 4.993775 7 H 0.370515 -0.035487 -0.013610 0.000233 -0.000013 0.000000 8 H 0.366699 -0.024937 0.005339 -0.000113 0.000002 0.000000 9 H -0.049096 0.368938 -0.057397 -0.001893 0.000008 0.000001 10 H 0.001487 -0.031326 0.364678 -0.043123 0.000367 0.002027 11 H -0.007219 -0.037329 0.369314 -0.038306 -0.002160 0.000078 12 H 0.000078 -0.002161 -0.038308 0.369316 -0.037331 -0.007219 13 H 0.002028 0.000367 -0.043124 0.364677 -0.031321 0.001484 14 H 0.000001 0.000008 -0.001893 -0.057396 0.368938 -0.049095 15 H 0.000000 0.000002 -0.000113 0.005339 -0.024936 0.366699 16 H 0.000000 -0.000013 0.000233 -0.013610 -0.035486 0.370515 7 8 9 10 11 12 1 C 0.370515 0.366699 -0.049096 0.001487 -0.007219 0.000078 2 C -0.035487 -0.024937 0.368938 -0.031326 -0.037329 -0.002161 3 C -0.013610 0.005339 -0.057397 0.364678 0.369314 -0.038308 4 C 0.000233 -0.000113 -0.001893 -0.043123 -0.038306 0.369316 5 C -0.000013 0.000002 0.000008 0.000367 -0.002160 -0.037331 6 C 0.000000 0.000000 0.000001 0.002027 0.000078 -0.007219 7 H 0.575950 -0.045748 0.006652 0.000174 0.007238 0.000025 8 H -0.045748 0.570545 -0.008987 -0.000224 0.000047 0.000005 9 H 0.006652 -0.008987 0.610607 -0.002376 0.005550 0.003956 10 H 0.000174 -0.000224 -0.002376 0.592099 -0.035772 -0.004711 11 H 0.007238 0.000047 0.005550 -0.035772 0.594854 0.005536 12 H 0.000025 0.000005 0.003956 -0.004711 0.005536 0.594853 13 H 0.000100 -0.000066 -0.000183 0.006381 -0.004712 -0.035772 14 H 0.000000 0.000000 0.000006 -0.000183 0.003955 0.005550 15 H 0.000000 0.000000 0.000000 -0.000066 0.000005 0.000047 16 H 0.000000 0.000000 0.000000 0.000100 0.000025 0.007238 13 14 15 16 1 C 0.002028 0.000001 0.000000 0.000000 2 C 0.000367 0.000008 0.000002 -0.000013 3 C -0.043124 -0.001893 -0.000113 0.000233 4 C 0.364677 -0.057396 0.005339 -0.013610 5 C -0.031321 0.368938 -0.024936 -0.035486 6 C 0.001484 -0.049095 0.366699 0.370515 7 H 0.000100 0.000000 0.000000 0.000000 8 H -0.000066 0.000000 0.000000 0.000000 9 H -0.000183 0.000006 0.000000 0.000000 10 H 0.006381 -0.000183 -0.000066 0.000100 11 H -0.004712 0.003955 0.000005 0.000025 12 H -0.035772 0.005550 0.000047 0.007238 13 H 0.592094 -0.002377 -0.000224 0.000174 14 H -0.002377 0.610604 -0.008987 0.006652 15 H -0.000224 -0.008987 0.570543 -0.045748 16 H 0.000174 0.006652 -0.045748 0.575946 Mulliken atomic charges: 1 1 C -0.339333 2 C -0.042711 3 C -0.302950 4 C -0.302952 5 C -0.042703 6 C -0.339337 7 H 0.133970 8 H 0.137437 9 H 0.124216 10 H 0.150471 11 H 0.138896 12 H 0.138896 13 H 0.150474 14 H 0.124218 15 H 0.137438 16 H 0.133972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067927 2 C 0.081504 3 C -0.013582 4 C -0.013582 5 C 0.081515 6 C -0.067928 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0005 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4340 YY= -35.6275 ZZ= -40.3325 XY= 0.1200 XZ= -1.2071 YZ= 0.2634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3026 YY= 2.5038 ZZ= -2.2012 XY= 0.1200 XZ= -1.2071 YZ= 0.2634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0070 YYY= 0.0000 ZZZ= -0.0006 XYY= -0.0003 XXY= 0.0004 XXZ= -0.0068 XZZ= 0.0014 YZZ= -0.0001 YYZ= -0.0008 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0355 YYYY= -98.7743 ZZZZ= -86.3240 XXXY= 6.3085 XXXZ= -27.8182 YYYX= -0.9425 YYYZ= 0.2377 ZZZX= 0.0998 ZZZY= 1.1443 XXYY= -182.6478 XXZZ= -209.6792 YYZZ= -33.1652 XXYZ= -1.1526 YYXZ= -0.2610 ZZXY= 0.1620 N-N= 2.130910864947D+02 E-N=-9.683825016664D+02 KE= 2.325010532014D+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 0.010341757 -0.004742271 -0.002959484 2 6 -0.019007634 -0.001570500 0.007167999 3 6 0.003535952 0.008519063 -0.012576399 4 6 -0.003524589 -0.008512635 0.012590540 5 6 0.019004565 0.001564608 -0.007186283 6 6 -0.010352632 0.004741957 0.002928862 7 1 0.000131785 -0.010013039 0.000024858 8 1 0.008666298 0.004425621 -0.002527451 9 1 0.000422694 0.010242205 -0.000305851 10 1 -0.002845505 0.002106965 0.007761002 11 1 0.000999702 -0.008123751 0.001387154 12 1 -0.000999409 0.008121329 -0.001386741 13 1 0.002839591 -0.002108576 -0.007760639 14 1 -0.000421802 -0.010238731 0.000315315 15 1 -0.008662897 -0.004425030 0.002540976 16 1 -0.000127875 0.010012785 -0.000013859 ------------------------------------------------------------------- Cartesian Forces: Max 0.019007634 RMS 0.007202134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022390051 RMS 0.005332958 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. Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27394 0.31465 0.31466 Eigenvalues --- 0.35332 0.35332 0.35427 0.35428 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62900 0.629001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26695432D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350155 RMS(Int)= 0.00008653 Iteration 2 RMS(Cart)= 0.00008873 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252 R2 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R3 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R4 2.85134 -0.00052 0.00000 -0.00165 -0.00165 2.84969 R5 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R6 2.93483 0.00000 0.00000 -0.00001 -0.00001 2.93482 R7 2.05139 0.00849 0.00000 0.02374 0.02374 2.07513 R8 2.04986 0.00826 0.00000 0.02303 0.02303 2.07289 R9 2.85133 -0.00052 0.00000 -0.00164 -0.00164 2.84969 R10 2.04987 0.00825 0.00000 0.02302 0.02302 2.07289 R11 2.05139 0.00849 0.00000 0.02374 0.02374 2.07513 R12 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 A1 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A2 2.12698 0.00035 0.00000 0.00213 0.00213 2.12912 A3 2.02998 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A4 2.17843 0.00155 0.00000 0.00692 0.00692 2.18535 A5 2.08875 -0.00108 0.00000 -0.00533 -0.00533 2.08342 A6 2.01586 -0.00047 0.00000 -0.00163 -0.00163 2.01422 A7 1.94335 0.00304 0.00000 0.01631 0.01627 1.95962 A8 1.91946 -0.00055 0.00000 -0.00059 -0.00060 1.91886 A9 1.91941 -0.00121 0.00000 -0.00435 -0.00442 1.91499 A10 1.89090 -0.00107 0.00000 -0.00498 -0.00500 1.88590 A11 1.90930 -0.00023 0.00000 0.00244 0.00241 1.91172 A12 1.88010 -0.00007 0.00000 -0.00966 -0.00968 1.87042 A13 1.94333 0.00305 0.00000 0.01634 0.01631 1.95964 A14 1.90931 -0.00024 0.00000 0.00244 0.00241 1.91172 A15 1.89087 -0.00107 0.00000 -0.00496 -0.00497 1.88589 A16 1.91941 -0.00121 0.00000 -0.00435 -0.00442 1.91500 A17 1.91950 -0.00056 0.00000 -0.00065 -0.00066 1.91884 A18 1.88010 -0.00007 0.00000 -0.00966 -0.00968 1.87042 A19 2.17843 0.00155 0.00000 0.00692 0.00692 2.18535 A20 2.01585 -0.00047 0.00000 -0.00162 -0.00163 2.01422 A21 2.08877 -0.00108 0.00000 -0.00535 -0.00535 2.08342 A22 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934 D1 -0.01893 -0.00010 0.00000 -0.00341 -0.00341 -0.02234 D2 -3.14152 -0.00004 0.00000 -0.00047 -0.00047 3.14119 D3 3.12563 -0.00008 0.00000 -0.00287 -0.00287 3.12276 D4 0.00304 -0.00002 0.00000 0.00007 0.00006 0.00310 D5 -2.00162 -0.00030 0.00000 -0.01145 -0.01143 -2.01305 D6 2.18541 -0.00055 0.00000 -0.01536 -0.01537 2.17004 D7 0.11767 0.00061 0.00000 -0.00049 -0.00050 0.11717 D8 1.12168 -0.00036 0.00000 -0.01432 -0.01431 1.10738 D9 -0.97448 -0.00062 0.00000 -0.01823 -0.01824 -0.99272 D10 -3.04222 0.00054 0.00000 -0.00336 -0.00337 -3.04559 D11 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D12 -1.01639 0.00032 0.00000 0.00686 0.00690 -1.00949 D13 1.02866 -0.00050 0.00000 -0.00615 -0.00613 1.02253 D14 -1.02859 0.00050 0.00000 0.00611 0.00609 -1.02251 D15 1.09657 0.00082 0.00000 0.01301 0.01302 1.10959 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 1.01647 -0.00032 0.00000 -0.00691 -0.00695 1.00952 D18 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D19 -1.09650 -0.00082 0.00000 -0.01302 -0.01304 -1.10954 D20 2.00180 0.00029 0.00000 0.01128 0.01126 2.01306 D21 -1.12182 0.00037 0.00000 0.01454 0.01453 -1.10730 D22 -0.11749 -0.00061 0.00000 0.00030 0.00031 -0.11718 D23 3.04208 -0.00054 0.00000 0.00356 0.00357 3.04565 D24 -2.18525 0.00055 0.00000 0.01520 0.01520 -2.17004 D25 0.97432 0.00062 0.00000 0.01846 0.01847 0.99279 D26 -3.12616 0.00010 0.00000 0.00351 0.00351 -3.12266 D27 0.01905 0.00009 0.00000 0.00327 0.00327 0.02231 D28 -0.00324 0.00003 0.00000 0.00016 0.00016 -0.00308 D29 -3.14122 0.00002 0.00000 -0.00008 -0.00008 -3.14130 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078247 0.001800 NO RMS Displacement 0.023466 0.001200 NO Predicted change in Energy=-2.160365D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986741 -0.223832 -0.145659 2 6 0 1.879361 0.452309 0.168020 3 6 0 0.551318 -0.169400 0.519895 4 6 0 -0.551336 0.169387 -0.519969 5 6 0 -1.879390 -0.452308 -0.168114 6 6 0 -2.986766 0.223848 0.145542 7 1 0 3.011446 -1.312489 -0.149430 8 1 0 3.914368 0.279706 -0.408279 9 1 0 1.898052 1.543796 0.159807 10 1 0 0.216541 0.192576 1.501091 11 1 0 0.661024 -1.258128 0.596618 12 1 0 -0.661028 1.258115 -0.596714 13 1 0 -0.216565 -0.192614 -1.501157 14 1 0 -1.898073 -1.543794 -0.159824 15 1 0 -3.914379 -0.279678 0.408237 16 1 0 -3.011453 1.312505 0.149331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334860 0.000000 3 C 2.525314 1.507991 0.000000 4 C 3.579486 2.541981 1.553042 0.000000 5 C 4.871543 3.880661 2.541994 1.507990 0.000000 6 C 5.997333 4.871540 3.579501 2.525310 1.334859 7 H 1.088944 2.120590 2.794079 3.876425 4.965938 8 H 1.087664 2.122066 3.517572 4.468463 5.844755 9 H 2.098347 1.091678 2.208710 2.889741 4.284978 10 H 3.249490 2.146977 1.098111 2.162141 2.755911 11 H 2.651359 2.143278 1.096928 2.180454 2.772699 12 H 3.963059 2.772674 2.180458 1.096928 2.143280 13 H 3.478436 2.755900 2.162136 1.098110 2.146959 14 H 5.060031 4.284965 2.889722 2.208709 1.091678 15 H 6.923538 5.844736 4.468454 3.517568 2.122065 16 H 6.198845 4.965918 3.876428 2.794075 2.120590 6 7 8 9 10 6 C 0.000000 7 H 6.198862 0.000000 8 H 6.923547 1.848609 0.000000 9 H 5.060032 3.081175 2.446666 0.000000 10 H 3.478458 3.577839 4.162596 2.540141 0.000000 11 H 3.963092 2.466583 3.736175 3.093837 1.766403 12 H 2.651360 4.505012 4.682632 2.683809 2.511232 13 H 3.249473 3.674417 4.299079 3.200863 3.057686 14 H 2.098347 4.914976 6.096832 4.903667 3.200815 15 H 1.087664 7.024581 7.891064 6.096813 4.299053 16 H 1.088943 6.576865 7.024571 4.914961 3.674431 11 12 13 14 15 11 H 0.000000 12 H 3.082749 0.000000 13 H 2.511204 1.766403 0.000000 14 H 2.683801 3.093840 2.540144 0.000000 15 H 4.682645 3.736178 4.162595 2.446666 0.000000 16 H 4.505031 2.466583 3.577833 3.081174 1.848609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987207 -0.217535 -0.145814 2 6 0 1.878461 0.455346 0.170040 3 6 0 0.551556 -0.170176 0.519444 4 6 0 -0.551552 0.170162 -0.519430 5 6 0 -1.878468 -0.455345 -0.170046 6 6 0 -2.987211 0.217550 0.145785 7 1 0 3.014021 -1.306122 -0.153440 8 1 0 3.913909 0.288725 -0.406463 9 1 0 1.895041 1.546889 0.165700 10 1 0 0.215891 0.187671 1.501851 11 1 0 0.663354 -1.258955 0.592329 12 1 0 -0.663337 1.258941 -0.592337 13 1 0 -0.215893 -0.187709 -1.501829 14 1 0 -1.895040 -1.546888 -0.165630 15 1 0 -3.913898 -0.288698 0.406509 16 1 0 -3.014005 1.306137 0.153428 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8651514 1.3408107 1.3226952 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188245526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612873 A.U. after 11 cycles Convg = 0.1805D-08 -V/T = 2.0104 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 -0.000548802 0.000956110 0.000247868 2 6 -0.000940060 -0.001776065 0.000356739 3 6 0.001008150 0.001726285 -0.002989877 4 6 -0.001009604 -0.001727520 0.002985675 5 6 0.000941480 0.001776729 -0.000349881 6 6 0.000549723 -0.000956428 -0.000241172 7 1 -0.000348241 0.000287713 0.000043356 8 1 -0.000530376 0.000031739 0.000317604 9 1 0.000668897 -0.000005139 -0.000373618 10 1 0.000046837 -0.000279454 0.000770762 11 1 -0.000183119 -0.000442741 0.000379023 12 1 0.000182900 0.000442369 -0.000378760 13 1 -0.000044999 0.000280588 -0.000771625 14 1 -0.000669585 0.000004962 0.000370875 15 1 0.000529403 -0.000031624 -0.000320702 16 1 0.000347397 -0.000287524 -0.000046265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989877 RMS 0.000926289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001971744 RMS 0.000581228 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3601D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15911 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956 Eigenvalues --- 0.22001 0.22006 0.27292 0.30870 0.31465 Eigenvalues --- 0.34860 0.35332 0.35394 0.35427 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37730 Eigenvalues --- 0.62900 0.671021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.80967660D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01806. Iteration 1 RMS(Cart)= 0.00869962 RMS(Int)= 0.00003321 Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R2 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R3 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R4 2.84969 -0.00184 0.00003 -0.00579 -0.00576 2.84393 R5 2.06297 0.00001 -0.00050 0.00109 0.00059 2.06356 R6 2.93482 -0.00154 0.00000 -0.00553 -0.00553 2.92929 R7 2.07513 0.00058 -0.00043 0.00252 0.00210 2.07722 R8 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R9 2.84969 -0.00184 0.00003 -0.00579 -0.00576 2.84393 R10 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459 R11 2.07513 0.00058 -0.00043 0.00253 0.00210 2.07723 R12 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016 R13 2.06297 0.00001 -0.00050 0.00109 0.00059 2.06356 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A2 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A4 2.18535 -0.00001 -0.00012 0.00022 0.00010 2.18545 A5 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07865 A6 2.01422 0.00077 0.00003 0.00469 0.00472 2.01895 A7 1.95962 0.00037 -0.00029 0.00342 0.00312 1.96274 A8 1.91886 -0.00021 0.00001 -0.00114 -0.00114 1.91773 A9 1.91499 0.00002 0.00008 0.00115 0.00123 1.91622 A10 1.88590 0.00013 0.00009 0.00122 0.00131 1.88721 A11 1.91172 -0.00009 -0.00004 0.00038 0.00033 1.91205 A12 1.87042 -0.00024 0.00017 -0.00545 -0.00527 1.86515 A13 1.95964 0.00036 -0.00029 0.00340 0.00310 1.96274 A14 1.91172 -0.00009 -0.00004 0.00037 0.00032 1.91204 A15 1.88589 0.00013 0.00009 0.00122 0.00131 1.88720 A16 1.91500 0.00002 0.00008 0.00115 0.00122 1.91622 A17 1.91884 -0.00021 0.00001 -0.00112 -0.00111 1.91773 A18 1.87042 -0.00024 0.00017 -0.00545 -0.00527 1.86515 A19 2.18535 -0.00001 -0.00012 0.00023 0.00010 2.18545 A20 2.01422 0.00077 0.00003 0.00469 0.00472 2.01895 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07865 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -0.02234 0.00008 0.00006 0.00301 0.00307 -0.01927 D2 3.14119 0.00001 0.00001 -0.00028 -0.00027 3.14093 D3 3.12276 0.00017 0.00005 0.00576 0.00580 3.12856 D4 0.00310 0.00010 0.00000 0.00246 0.00247 0.00557 D5 -2.01305 -0.00009 0.00021 -0.01726 -0.01705 -2.03010 D6 2.17004 -0.00035 0.00028 -0.02026 -0.01999 2.15005 D7 0.11717 0.00006 0.00001 -0.01364 -0.01363 0.10354 D8 1.10738 -0.00004 0.00026 -0.01418 -0.01392 1.09345 D9 -0.99272 -0.00030 0.00033 -0.01719 -0.01686 -1.00958 D10 -3.04559 0.00011 0.00006 -0.01056 -0.01050 -3.05609 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00949 0.00022 -0.00012 0.00403 0.00391 -1.00559 D13 1.02253 -0.00005 0.00011 -0.00157 -0.00147 1.02107 D14 -1.02251 0.00005 -0.00011 0.00156 0.00145 -1.02106 D15 1.10959 0.00027 -0.00024 0.00558 0.00535 1.11494 D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D17 1.00952 -0.00022 0.00013 -0.00405 -0.00392 1.00560 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 -1.10954 -0.00027 0.00024 -0.00562 -0.00539 -1.11493 D20 2.01306 0.00010 -0.00020 0.01728 0.01708 2.03014 D21 -1.10730 0.00004 -0.00026 0.01410 0.01384 -1.09346 D22 -0.11718 -0.00006 -0.00001 0.01368 0.01367 -0.10350 D23 3.04565 -0.00011 -0.00006 0.01050 0.01043 3.05609 D24 -2.17004 0.00035 -0.00027 0.02030 0.02002 -2.15002 D25 0.99279 0.00030 -0.00033 0.01712 0.01679 1.00957 D26 -3.12266 -0.00017 -0.00006 -0.00588 -0.00594 -3.12859 D27 0.02231 -0.00008 -0.00006 -0.00300 -0.00305 0.01926 D28 -0.00308 -0.00010 0.00000 -0.00248 -0.00249 -0.00557 D29 -3.14130 -0.00001 0.00000 0.00040 0.00040 -3.14090 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025036 0.001800 NO RMS Displacement 0.008701 0.001200 NO Predicted change in Energy=-5.058759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987769 -0.223720 -0.143012 2 6 0 1.878188 0.450400 0.161802 3 6 0 0.553929 -0.171722 0.514154 4 6 0 -0.553940 0.171712 -0.514209 5 6 0 -1.878203 -0.450400 -0.161856 6 6 0 -2.987791 0.223728 0.142922 7 1 0 3.013803 -1.312218 -0.140265 8 1 0 3.914928 0.281819 -0.401603 9 1 0 1.898986 1.542085 0.146559 10 1 0 0.225612 0.182311 1.501652 11 1 0 0.662843 -1.261728 0.586608 12 1 0 -0.662849 1.261719 -0.586667 13 1 0 -0.225621 -0.182324 -1.501706 14 1 0 -1.899008 -1.542084 -0.146610 15 1 0 -3.914961 -0.281805 0.401483 16 1 0 -3.013824 1.312225 0.140146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333612 0.000000 3 C 2.521537 1.504941 0.000000 4 C 3.582996 2.539666 1.550113 0.000000 5 C 4.871286 3.876424 2.539669 1.504941 0.000000 6 C 5.999107 4.871291 3.583012 2.521538 1.333613 7 H 1.088812 2.118416 2.789260 3.882096 4.967385 8 H 1.087227 2.119942 3.512922 4.471642 5.844141 9 H 2.094605 1.091989 2.209397 2.886413 4.281620 10 H 3.240262 2.144313 1.099220 2.161367 2.755651 11 H 2.648601 2.142173 1.097828 2.178787 2.770445 12 H 3.966154 2.770435 2.178786 1.097827 2.142171 13 H 3.489074 2.755651 2.161366 1.099221 2.144316 14 H 5.061491 4.281626 2.886417 2.209397 1.091989 15 H 6.924415 5.844154 4.471665 3.512923 2.119943 16 H 6.201486 4.967392 3.882118 2.789261 2.118416 6 7 8 9 10 6 C 0.000000 7 H 6.201487 0.000000 8 H 6.924406 1.849670 0.000000 9 H 5.061488 3.077682 2.439830 0.000000 10 H 3.489100 3.564199 4.152509 2.546653 0.000000 11 H 3.966178 2.461281 3.732982 3.095651 1.764576 12 H 2.648599 4.510232 4.685135 2.679407 2.513077 13 H 3.240256 3.691076 4.309269 3.194419 3.058877 14 H 2.094605 4.918189 6.098647 4.901306 3.194419 15 H 1.087227 7.025881 7.891120 6.098650 4.309305 16 H 1.088812 6.580168 7.025868 4.918188 3.691117 11 12 13 14 15 11 H 0.000000 12 H 3.082502 0.000000 13 H 2.513073 1.764575 0.000000 14 H 2.679420 3.095650 2.546655 0.000000 15 H 4.685169 3.732980 4.152500 2.439831 0.000000 16 H 4.510260 2.461278 3.564187 3.077682 1.849670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988310 -0.213271 -0.147742 2 6 0 1.877127 0.450559 0.173386 3 6 0 0.554234 -0.183120 0.509918 4 6 0 -0.554229 0.183111 -0.509904 5 6 0 -1.877126 -0.450559 -0.173370 6 6 0 -2.988315 0.213280 0.147721 7 1 0 3.016841 -1.301441 -0.171916 8 1 0 3.914353 0.300633 -0.393523 9 1 0 1.895421 1.542332 0.185157 10 1 0 0.224921 0.145623 1.505792 11 1 0 0.665637 -1.274333 0.555412 12 1 0 -0.665626 1.274323 -0.555402 13 1 0 -0.224914 -0.145636 -1.505777 14 1 0 -1.895427 -1.542331 -0.185140 15 1 0 -3.914370 -0.300617 0.393473 16 1 0 -3.016846 1.301450 0.171867 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0042514 1.3410927 1.3222274 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5711590691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681563 A.U. after 10 cycles Convg = 0.5054D-08 -V/T = 2.0103 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 0.000275252 0.000056047 0.000119072 2 6 -0.000281308 -0.000289565 0.000188882 3 6 0.000101931 0.000549449 -0.000964996 4 6 -0.000101604 -0.000549104 0.000965943 5 6 0.000280794 0.000289242 -0.000191202 6 6 -0.000275178 -0.000056115 -0.000120389 7 1 -0.000070966 0.000190065 -0.000046230 8 1 -0.000231114 -0.000049828 0.000103122 9 1 0.000116273 -0.000136053 -0.000178021 10 1 0.000045606 -0.000188166 0.000190460 11 1 -0.000015388 0.000016934 0.000096125 12 1 0.000015416 -0.000016702 -0.000096125 13 1 -0.000046173 0.000187989 -0.000190152 14 1 -0.000116110 0.000135996 0.000178923 15 1 0.000231456 0.000049810 -0.000102285 16 1 0.000071112 -0.000189999 0.000046873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965943 RMS 0.000273362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000415324 RMS 0.000141267 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.87D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7595D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00474 0.00649 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04981 0.05406 0.09165 0.09291 Eigenvalues --- 0.12813 0.12885 0.15542 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21281 0.21948 Eigenvalues --- 0.22000 0.22039 0.27121 0.31465 0.31919 Eigenvalues --- 0.35069 0.35332 0.35427 0.35486 0.36367 Eigenvalues --- 0.36431 0.36648 0.36713 0.36807 0.37335 Eigenvalues --- 0.62900 0.681681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70501148D-06. DIIS coeffs: 1.50431 -0.50431 Iteration 1 RMS(Cart)= 0.01142070 RMS(Int)= 0.00004641 Iteration 2 RMS(Cart)= 0.00006540 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R2 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R3 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R4 2.84393 -0.00030 -0.00291 0.00055 -0.00236 2.84157 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R6 2.92929 -0.00042 -0.00279 -0.00036 -0.00315 2.92614 R7 2.07722 0.00010 0.00106 -0.00005 0.00101 2.07824 R8 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R9 2.84393 -0.00030 -0.00291 0.00054 -0.00236 2.84157 R10 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506 R11 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824 R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A3 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 A4 2.18545 0.00015 0.00005 0.00105 0.00110 2.18654 A5 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578 A6 2.01895 0.00010 0.00238 -0.00058 0.00180 2.02075 A7 1.96274 0.00034 0.00157 0.00217 0.00374 1.96648 A8 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707 A9 1.91622 -0.00012 0.00062 -0.00112 -0.00051 1.91571 A10 1.88721 -0.00004 0.00066 -0.00019 0.00047 1.88768 A11 1.91205 -0.00003 0.00017 0.00043 0.00059 1.91263 A12 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A13 1.96274 0.00034 0.00156 0.00218 0.00374 1.96648 A14 1.91204 -0.00003 0.00016 0.00043 0.00059 1.91263 A15 1.88720 -0.00004 0.00066 -0.00019 0.00047 1.88768 A16 1.91622 -0.00012 0.00062 -0.00111 -0.00050 1.91571 A17 1.91773 -0.00010 -0.00056 -0.00010 -0.00066 1.91707 A18 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111 A19 2.18545 0.00014 0.00005 0.00104 0.00109 2.18654 A20 2.01895 0.00010 0.00238 -0.00057 0.00181 2.02075 A21 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 -0.01927 0.00006 0.00155 0.00223 0.00378 -0.01549 D2 3.14093 0.00005 -0.00013 0.00192 0.00179 -3.14047 D3 3.12856 0.00004 0.00293 -0.00001 0.00291 3.13147 D4 0.00557 0.00002 0.00124 -0.00032 0.00093 0.00649 D5 -2.03010 -0.00009 -0.00860 -0.01284 -0.02145 -2.05155 D6 2.15005 -0.00019 -0.01008 -0.01399 -0.02407 2.12598 D7 0.10354 0.00002 -0.00687 -0.01160 -0.01848 0.08506 D8 1.09345 -0.00007 -0.00702 -0.01254 -0.01956 1.07389 D9 -1.00958 -0.00018 -0.00850 -0.01369 -0.02219 -1.03176 D10 -3.05609 0.00004 -0.00529 -0.01130 -0.01659 -3.07268 D11 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14159 D12 -1.00559 0.00005 0.00197 0.00036 0.00233 -1.00326 D13 1.02107 -0.00006 -0.00074 -0.00116 -0.00190 1.01917 D14 -1.02106 0.00006 0.00073 0.00114 0.00188 -1.01918 D15 1.11494 0.00011 0.00270 0.00152 0.00422 1.11916 D16 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D17 1.00560 -0.00005 -0.00198 -0.00037 -0.00235 1.00325 D18 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D19 -1.11493 -0.00011 -0.00272 -0.00151 -0.00424 -1.11917 D20 2.03014 0.00009 0.00861 0.01280 0.02141 2.05155 D21 -1.09346 0.00007 0.00698 0.01260 0.01958 -1.07388 D22 -0.10350 -0.00002 0.00690 0.01155 0.01844 -0.08506 D23 3.05609 -0.00004 0.00526 0.01135 0.01661 3.07270 D24 -2.15002 0.00019 0.01010 0.01394 0.02404 -2.12598 D25 1.00957 0.00018 0.00847 0.01375 0.02221 1.03178 D26 -3.12859 -0.00004 -0.00299 0.00013 -0.00286 -3.13145 D27 0.01926 -0.00006 -0.00154 -0.00223 -0.00377 0.01549 D28 -0.00557 -0.00002 -0.00126 0.00033 -0.00092 -0.00649 D29 -3.14090 -0.00005 0.00020 -0.00203 -0.00184 3.14045 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031267 0.001800 NO RMS Displacement 0.011413 0.001200 NO Predicted change in Energy=-1.656788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993570 -0.224301 -0.138628 2 6 0 1.879793 0.447531 0.154949 3 6 0 0.557412 -0.175224 0.507898 4 6 0 -0.557430 0.175230 -0.507974 5 6 0 -1.879810 -0.447532 -0.155030 6 6 0 -2.993589 0.224295 0.138547 7 1 0 3.023190 -1.312384 -0.128273 8 1 0 3.919416 0.283518 -0.395628 9 1 0 1.899145 1.538995 0.130013 10 1 0 0.236064 0.169124 1.501689 11 1 0 0.666306 -1.265935 0.573195 12 1 0 -0.666328 1.265940 -0.573267 13 1 0 -0.236082 -0.169114 -1.501766 14 1 0 -1.899154 -1.538995 -0.130083 15 1 0 -3.919429 -0.283528 0.395560 16 1 0 -3.023213 1.312378 0.128196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333433 0.000000 3 C 2.520966 1.503692 0.000000 4 C 3.592443 2.540408 1.548447 0.000000 5 C 4.878518 3.877092 2.540409 1.503692 0.000000 6 C 6.010336 4.878520 3.592443 2.520966 1.333433 7 H 1.088535 2.117752 2.788890 3.895897 4.978765 8 H 1.086793 2.118985 3.511392 4.479565 5.850072 9 H 2.092641 1.091920 2.209432 2.881257 4.278790 10 H 3.232532 2.143144 1.099755 2.160652 2.757156 11 H 2.647234 2.140898 1.098076 2.177938 2.771787 12 H 3.975498 2.771792 2.177938 1.098076 2.140899 13 H 3.505972 2.757151 2.160653 1.099755 2.143142 14 H 5.066285 4.278782 2.881251 2.209433 1.091920 15 H 6.933861 5.850071 4.479560 3.511391 2.118984 16 H 6.215646 4.978770 3.895897 2.788889 2.117752 6 7 8 9 10 6 C 0.000000 7 H 6.215643 0.000000 8 H 6.933866 1.849757 0.000000 9 H 5.066296 3.075801 2.435983 0.000000 10 H 3.505975 3.552424 4.144874 2.554189 0.000000 11 H 3.975492 2.459495 3.731239 3.095792 1.762556 12 H 2.647234 4.523088 4.693161 2.674101 2.514511 13 H 3.232530 3.717042 4.323954 3.184263 3.059097 14 H 2.092640 4.927558 6.103100 4.895789 3.184260 15 H 1.086793 7.037962 7.899052 6.103107 4.323950 16 H 1.088535 6.596526 7.037972 4.927572 3.717042 11 12 13 14 15 11 H 0.000000 12 H 3.082318 0.000000 13 H 2.514514 1.762556 0.000000 14 H 2.674088 3.095794 2.554193 0.000000 15 H 4.693149 3.731239 4.144875 2.435983 0.000000 16 H 4.523083 2.459495 3.552422 3.075801 1.849757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994257 0.207756 -0.149322 2 6 0 -1.878408 -0.445008 0.177520 3 6 0 -0.557980 0.198805 0.498554 4 6 0 0.557980 -0.198811 -0.498552 5 6 0 1.878407 0.445008 -0.177523 6 6 0 2.994258 -0.207750 0.149319 7 1 0 -3.027258 1.294886 -0.193675 8 1 0 -3.918512 -0.315212 -0.380356 9 1 0 -1.894368 -1.536400 0.207486 10 1 0 -0.235597 -0.094150 1.508360 11 1 0 -0.670264 1.291076 0.508952 12 1 0 0.670268 -1.291082 -0.508946 13 1 0 0.235597 0.094140 -1.508359 14 1 0 1.894359 1.536401 -0.207478 15 1 0 3.918507 0.315222 0.380366 16 1 0 3.027263 -1.294881 0.193676 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1687766 1.3376148 1.3179202 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5515709951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703549 A.U. after 14 cycles Convg = 0.2288D-08 -V/T = 2.0103 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 0.000035088 -0.000155728 0.000071561 2 6 0.000195151 0.000251260 -0.000141615 3 6 -0.000334068 -0.000224541 0.000257309 4 6 0.000333827 0.000224356 -0.000257997 5 6 -0.000194850 -0.000251083 0.000143028 6 6 -0.000035060 0.000155853 -0.000070713 7 1 0.000048995 0.000000845 -0.000031271 8 1 0.000038578 0.000000403 0.000022457 9 1 -0.000115323 -0.000030677 -0.000014057 10 1 0.000066681 -0.000006936 -0.000050499 11 1 0.000023472 0.000066454 -0.000082540 12 1 -0.000023503 -0.000066575 0.000082500 13 1 -0.000066357 0.000007001 0.000050416 14 1 0.000115263 0.000030708 0.000013466 15 1 -0.000038793 -0.000000413 -0.000022925 16 1 -0.000049101 -0.000000924 0.000030879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334068 RMS 0.000132103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233646 RMS 0.000065075 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 1 2 3 4 DE= -2.20D-05 DEPred=-1.66D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6511D-01 2.1812D-01 Trust test= 1.33D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00320 0.00649 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09180 0.09334 Eigenvalues --- 0.12841 0.12915 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16903 0.21800 0.21943 Eigenvalues --- 0.22000 0.22049 0.27157 0.31465 0.33718 Eigenvalues --- 0.35304 0.35332 0.35427 0.35860 0.36367 Eigenvalues --- 0.36533 0.36648 0.36758 0.36807 0.37487 Eigenvalues --- 0.62900 0.696761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.32935217D-07. DIIS coeffs: 1.37367 -0.49985 0.12618 Iteration 1 RMS(Cart)= 0.00630031 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R4 2.84157 0.00023 -0.00015 0.00036 0.00020 2.84177 R5 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R6 2.92614 0.00000 -0.00048 -0.00036 -0.00084 2.92530 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R9 2.84157 0.00023 -0.00016 0.00036 0.00020 2.84177 R10 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R12 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.12264 0.00007 0.00003 0.00032 0.00036 2.12300 A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A3 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A4 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A5 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.96648 -0.00004 0.00100 -0.00077 0.00024 1.96671 A8 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651 A9 1.91571 -0.00001 -0.00034 0.00008 -0.00026 1.91545 A10 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811 A11 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A12 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094 A13 1.96648 -0.00004 0.00101 -0.00077 0.00023 1.96671 A14 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A15 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811 A16 1.91571 -0.00001 -0.00034 0.00008 -0.00026 1.91545 A17 1.91707 -0.00001 -0.00011 -0.00045 -0.00056 1.91651 A18 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86093 A19 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A20 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A21 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00032 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 -0.01549 0.00003 0.00102 0.00115 0.00218 -0.01332 D2 -3.14047 0.00000 0.00070 -0.00083 -0.00012 -3.14059 D3 3.13147 0.00003 0.00036 0.00231 0.00267 3.13414 D4 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686 D5 -2.05155 -0.00005 -0.00586 -0.00649 -0.01235 -2.06390 D6 2.12598 -0.00004 -0.00647 -0.00619 -0.01266 2.11332 D7 0.08506 -0.00006 -0.00519 -0.00678 -0.01196 0.07310 D8 1.07389 -0.00003 -0.00555 -0.00456 -0.01011 1.06379 D9 -1.03176 -0.00002 -0.00616 -0.00426 -0.01042 -1.04219 D10 -3.07268 -0.00003 -0.00488 -0.00485 -0.00972 -3.08241 D11 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D12 -1.00326 -0.00002 0.00038 -0.00031 0.00006 -1.00320 D13 1.01917 0.00003 -0.00052 0.00079 0.00026 1.01943 D14 -1.01918 -0.00003 0.00052 -0.00076 -0.00025 -1.01943 D15 1.11916 -0.00005 0.00090 -0.00110 -0.00020 1.11896 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 -1.11917 0.00005 -0.00090 0.00111 0.00021 -1.11896 D20 2.05155 0.00005 0.00585 0.00651 0.01235 2.06390 D21 -1.07388 0.00003 0.00557 0.00450 0.01008 -1.06380 D22 -0.08506 0.00006 0.00517 0.00681 0.01197 -0.07309 D23 3.07270 0.00003 0.00489 0.00480 0.00970 3.08240 D24 -2.12598 0.00004 0.00646 0.00621 0.01267 -2.11331 D25 1.03178 0.00002 0.00618 0.00421 0.01039 1.04217 D26 -3.13145 -0.00003 -0.00032 -0.00240 -0.00271 -3.13416 D27 0.01549 -0.00003 -0.00102 -0.00115 -0.00218 0.01332 D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687 D29 3.14045 0.00000 -0.00074 0.00090 0.00016 3.14062 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016645 0.001800 NO RMS Displacement 0.006299 0.001200 NO Predicted change in Energy=-2.568325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996637 -0.224782 -0.136557 2 6 0 1.880558 0.446090 0.150722 3 6 0 0.558906 -0.177687 0.505058 4 6 0 -0.558922 0.177683 -0.505131 5 6 0 -1.880574 -0.446090 -0.150787 6 6 0 -2.996653 0.224784 0.136486 7 1 0 3.028810 -1.312713 -0.121420 8 1 0 3.922165 0.284114 -0.392525 9 1 0 1.897595 1.537460 0.121205 10 1 0 0.241570 0.162339 1.501666 11 1 0 0.667831 -1.268671 0.565301 12 1 0 -0.667845 1.268667 -0.565375 13 1 0 -0.241586 -0.162343 -1.501739 14 1 0 -1.897616 -1.537460 -0.121280 15 1 0 -3.922187 -0.284109 0.392437 16 1 0 -3.028827 1.312716 0.121337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 C 2.521194 1.503800 0.000000 4 C 3.597197 2.540324 1.548001 0.000000 5 C 4.882250 3.877242 2.540322 1.503800 0.000000 6 C 6.016326 4.882250 3.597198 2.521195 1.333503 7 H 1.088512 2.118002 2.789477 3.903887 4.985373 8 H 1.086783 2.118847 3.511470 4.483765 5.853496 9 H 2.092804 1.091901 2.209334 2.876763 4.275864 10 H 3.228627 2.142860 1.099794 2.160615 2.757586 11 H 2.646818 2.140792 1.098062 2.177771 2.771965 12 H 3.980289 2.771964 2.177770 1.098062 2.140791 13 H 3.514785 2.757592 2.160616 1.099795 2.142863 14 H 5.067255 4.275869 2.876766 2.209334 1.091901 15 H 6.939271 5.853500 4.483771 3.511471 2.118848 16 H 6.223875 4.985375 3.903891 2.789479 2.118002 6 7 8 9 10 6 C 0.000000 7 H 6.223875 0.000000 8 H 6.939266 1.849713 0.000000 9 H 5.067249 3.076036 2.435915 0.000000 10 H 3.514784 3.546674 4.141204 2.557157 0.000000 11 H 3.980293 2.459217 3.730853 3.095789 1.762460 12 H 2.646818 4.530549 4.697597 2.669293 2.514688 13 H 3.228628 3.731504 4.332032 3.177951 3.059298 14 H 2.092804 4.931550 6.104224 4.890558 3.177953 15 H 1.086783 7.045455 7.903980 6.104223 4.332041 16 H 1.088512 6.606570 7.045450 4.931545 3.731510 11 12 13 14 15 11 H 0.000000 12 H 3.082294 0.000000 13 H 2.514688 1.762460 0.000000 14 H 2.669300 3.095788 2.557156 0.000000 15 H 4.697606 3.730852 4.141202 2.435915 0.000000 16 H 4.530556 2.459217 3.546672 3.076037 1.849713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997435 -0.204722 0.150056 2 6 0 -1.878941 0.442343 -0.179350 3 6 0 -0.559577 -0.207616 -0.492795 4 6 0 0.559576 0.207612 0.492796 5 6 0 1.878941 -0.442343 0.179344 6 6 0 2.997435 0.204724 -0.150056 7 1 0 -3.033558 -1.291268 0.204559 8 1 0 -3.921100 0.322861 0.372760 9 1 0 -1.892016 1.533419 -0.219732 10 1 0 -0.241051 0.066789 -1.509058 11 1 0 -0.672463 -1.299816 -0.483125 12 1 0 0.672461 1.299813 0.483127 13 1 0 0.241051 -0.066793 1.509060 14 1 0 1.892020 -1.533419 0.219736 15 1 0 3.921105 -0.322855 -0.372745 16 1 0 3.033558 1.291272 -0.204548 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2451326 1.3358305 1.3156356 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177924429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. SCF Done: E(RB3LYP) = -234.611708787 A.U. after 12 cycles Convg = 0.3665D-08 -V/T = 2.0103 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 -0.000029755 -0.000050089 0.000066883 2 6 0.000233977 0.000134237 -0.000051300 3 6 -0.000187648 -0.000192372 0.000234490 4 6 0.000188001 0.000192726 -0.000233496 5 6 -0.000234421 -0.000134460 0.000049498 6 6 0.000029649 0.000050063 -0.000068229 7 1 0.000025563 -0.000005831 -0.000021668 8 1 0.000044570 -0.000006644 -0.000021193 9 1 -0.000084712 -0.000016564 -0.000002862 10 1 0.000032778 0.000012938 -0.000056422 11 1 0.000015367 0.000051213 -0.000061062 12 1 -0.000015310 -0.000051095 0.000061033 13 1 -0.000033203 -0.000013152 0.000056618 14 1 0.000084839 0.000016554 0.000003550 15 1 -0.000044303 0.000006640 0.000021892 16 1 -0.000025391 0.000005835 0.000022267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234490 RMS 0.000098457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202970 RMS 0.000048192 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 1 2 3 4 5 DE= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1806D-01 Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16209 0.21777 0.21943 Eigenvalues --- 0.22000 0.22076 0.27504 0.31465 0.32621 Eigenvalues --- 0.35124 0.35332 0.35427 0.35461 0.36367 Eigenvalues --- 0.36416 0.36648 0.36707 0.36807 0.37825 Eigenvalues --- 0.62900 0.685751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51581941D-07. DIIS coeffs: 1.50857 -0.46268 -0.15847 0.11258 Iteration 1 RMS(Cart)= 0.00315782 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R3 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R4 2.84177 0.00020 0.00064 0.00013 0.00077 2.84255 R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.84177 0.00020 0.00064 0.00013 0.00077 2.84255 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A2 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A3 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A4 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A5 2.07597 0.00008 0.00050 0.00013 0.00064 2.07661 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984 A7 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A8 1.91651 -0.00001 -0.00019 -0.00024 -0.00042 1.91609 A9 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A10 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828 A11 1.91295 0.00001 0.00015 -0.00004 0.00012 1.91307 A12 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150 A13 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A15 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828 A16 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A17 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A18 1.86093 0.00003 0.00032 0.00024 0.00056 1.86150 A19 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00063 2.01984 A21 2.07597 0.00008 0.00050 0.00013 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254 D2 -3.14059 0.00002 0.00005 0.00077 0.00081 -3.13978 D3 3.13414 -0.00002 0.00084 -0.00099 -0.00015 3.13399 D4 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D5 -2.06390 -0.00001 -0.00534 -0.00051 -0.00586 -2.06975 D6 2.11332 0.00000 -0.00529 -0.00038 -0.00567 2.10764 D7 0.07310 -0.00002 -0.00540 -0.00058 -0.00598 0.06712 D8 1.06379 -0.00002 -0.00447 -0.00142 -0.00589 1.05790 D9 -1.04219 -0.00001 -0.00442 -0.00128 -0.00571 -1.04789 D10 -3.08241 -0.00003 -0.00452 -0.00148 -0.00601 -3.08842 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 -1.00320 -0.00002 -0.00030 -0.00001 -0.00032 -1.00351 D13 1.01943 0.00002 0.00021 0.00030 0.00051 1.01995 D14 -1.01943 -0.00002 -0.00020 -0.00032 -0.00053 -1.01995 D15 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11813 D16 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D17 1.00320 0.00002 0.00031 -0.00001 0.00030 1.00351 D18 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D19 -1.11896 0.00004 0.00052 0.00031 0.00083 -1.11814 D20 2.06390 0.00001 0.00534 0.00050 0.00585 2.06975 D21 -1.06380 0.00002 0.00446 0.00144 0.00591 -1.05789 D22 -0.07309 0.00002 0.00540 0.00057 0.00596 -0.06712 D23 3.08240 0.00003 0.00452 0.00150 0.00602 3.08842 D24 -2.11331 0.00000 0.00529 0.00037 0.00566 -2.10765 D25 1.04217 0.00001 0.00441 0.00131 0.00572 1.04790 D26 -3.13416 0.00002 -0.00084 0.00103 0.00019 -3.13398 D27 0.01332 -0.00001 -0.00094 0.00016 -0.00077 0.01254 D28 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14062 -0.00002 -0.00005 -0.00080 -0.00085 3.13977 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008333 0.001800 NO RMS Displacement 0.003158 0.001200 NO Predicted change in Energy=-7.912469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998329 -0.225003 -0.135200 2 6 0 1.881181 0.445379 0.149126 3 6 0 0.559525 -0.179115 0.503923 4 6 0 -0.559544 0.179119 -0.504000 5 6 0 -1.881199 -0.445380 -0.149206 6 6 0 -2.998347 0.225000 0.135125 7 1 0 3.031775 -1.312858 -0.117820 8 1 0 3.923581 0.284224 -0.391775 9 1 0 1.896320 1.536663 0.116796 10 1 0 0.244004 0.158946 1.501681 11 1 0 0.668474 -1.270162 0.561185 12 1 0 -0.668495 1.270165 -0.561262 13 1 0 -0.244022 -0.158941 -1.501759 14 1 0 -1.896334 -1.536664 -0.116875 15 1 0 -3.923595 -0.284230 0.391707 16 1 0 -3.031793 1.312854 0.117752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521576 1.504210 0.000000 4 C 3.599693 2.540592 1.548081 0.000000 5 C 4.884522 3.877880 2.540592 1.504210 0.000000 6 C 6.019609 4.884522 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789973 3.908030 4.989069 8 H 1.086846 2.118948 3.511955 4.485761 5.855479 9 H 2.093178 1.091868 2.209249 2.873949 4.274213 10 H 3.226934 2.142848 1.099709 2.160753 2.758101 11 H 2.646797 2.140918 1.097967 2.177857 2.772319 12 H 3.982795 2.772322 2.177858 1.097967 2.140919 13 H 3.519188 2.758099 2.160753 1.099709 2.142847 14 H 5.067397 4.274210 2.873947 2.209249 1.091868 15 H 6.942203 5.855477 4.485757 3.511955 2.118948 16 H 6.228271 4.989069 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228270 0.000000 8 H 6.942205 1.849606 0.000000 9 H 5.067401 3.076373 2.436604 0.000000 10 H 3.519187 3.544101 4.140067 2.558546 0.000000 11 H 3.982789 2.459280 3.730947 3.095699 1.762684 12 H 2.646797 4.534384 4.699784 2.666281 2.514596 13 H 3.226934 3.738670 4.335594 3.174248 3.059390 14 H 2.093178 4.933188 6.104311 4.887143 3.174250 15 H 1.086846 7.049458 7.906653 6.104313 4.335589 16 H 1.088507 6.611861 7.049463 4.933192 3.738664 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666277 3.095700 2.558546 0.000000 15 H 4.699775 3.730948 4.140069 2.436603 0.000000 16 H 4.534378 2.459281 3.544103 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999175 0.203173 0.150323 2 6 0 1.879458 -0.441048 -0.180564 3 6 0 0.560298 0.212136 -0.490104 4 6 0 -0.560299 -0.212140 0.490105 5 6 0 -1.879457 0.441048 0.180568 6 6 0 -2.999175 -0.203169 -0.150325 7 1 0 3.036868 1.289392 0.209947 8 1 0 3.922397 -0.326538 0.370097 9 1 0 1.890333 -1.531936 -0.225525 10 1 0 0.243596 -0.053252 -1.509235 11 1 0 0.673512 1.304066 -0.470047 12 1 0 -0.673515 -1.304070 0.470046 13 1 0 -0.243596 0.053247 1.509236 14 1 0 -1.890329 1.531936 0.225527 15 1 0 -3.922394 0.326544 -0.370106 16 1 0 -3.036869 -1.289388 -0.209956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772782 1.3347691 1.3143452 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859469988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19752259. SCF Done: E(RB3LYP) = -234.611710349 A.U. after 12 cycles Convg = 0.2363D-08 -V/T = 2.0103 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 -0.000014531 0.000013659 -0.000005622 2 6 0.000021346 -0.000006910 -0.000027392 3 6 -0.000014057 -0.000016099 0.000036693 4 6 0.000013868 0.000015917 -0.000037062 5 6 -0.000021124 0.000007019 0.000028109 6 6 0.000014587 -0.000013647 0.000006126 7 1 0.000002399 -0.000005833 0.000005229 8 1 0.000009540 -0.000007544 0.000010050 9 1 -0.000008613 0.000001598 0.000017147 10 1 -0.000008666 -0.000003817 -0.000002201 11 1 0.000000598 0.000003684 -0.000009054 12 1 -0.000000623 -0.000003727 0.000009065 13 1 0.000008843 0.000003878 0.000002119 14 1 0.000008571 -0.000001561 -0.000017421 15 1 -0.000009671 0.000007534 -0.000010336 16 1 -0.000002465 0.000005850 -0.000005451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037062 RMS 0.000013544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015830 RMS 0.000006596 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 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.91D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6511D-01 6.1514D-02 Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01762 Eigenvalues --- 0.03144 0.03198 0.03198 0.03334 0.04028 Eigenvalues --- 0.04033 0.04855 0.05392 0.09209 0.09337 Eigenvalues --- 0.12842 0.12935 0.14608 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21601 0.21944 Eigenvalues --- 0.22000 0.22058 0.27213 0.30210 0.31465 Eigenvalues --- 0.35063 0.35332 0.35425 0.35427 0.36367 Eigenvalues --- 0.36423 0.36648 0.36709 0.36807 0.37874 Eigenvalues --- 0.62900 0.680861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90104 0.20278 -0.13894 0.03080 0.00433 Iteration 1 RMS(Cart)= 0.00008741 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R4 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.91523 0.00000 0.00001 -0.00003 -0.00002 1.91521 A10 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A13 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A16 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A20 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D2 -3.13978 -0.00001 -0.00016 -0.00010 -0.00025 -3.14003 D3 3.13399 0.00001 0.00016 0.00004 0.00021 3.13420 D4 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675 D5 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D6 2.10764 0.00000 0.00018 -0.00006 0.00011 2.10776 D7 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709 D8 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D9 -1.04789 0.00001 0.00033 -0.00002 0.00032 -1.04757 D10 -3.08842 0.00000 0.00021 -0.00004 0.00018 -3.08824 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362 D13 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D14 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D15 1.11813 0.00000 -0.00011 0.00003 -0.00008 1.11805 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D20 2.06975 0.00000 -0.00012 0.00004 -0.00008 2.06967 D21 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05819 D22 -0.06712 0.00001 -0.00005 0.00009 0.00003 -0.06709 D23 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824 D24 -2.10765 0.00000 -0.00018 0.00007 -0.00011 -2.10776 D25 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04757 D26 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420 D27 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D28 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.673078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5481 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R8 R(3,11) 1.098 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R10 R(4,12) 1.098 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.6515 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8691 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2857 -DE/DX = 0.0 ! ! A5 A(1,2,9) 118.981 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6751 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.7837 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.7346 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.1907 -DE/DX = 0.0 ! ! A11 A(4,3,11) 109.611 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6559 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6751 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.611 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.1907 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.7346 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.7836 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6559 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2857 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7286 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.981 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8691 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.7187 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.8961 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.5644 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.387 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.5881 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 120.759 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 3.8455 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.6131 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -60.0398 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -176.9532 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -57.497 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.4386 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -58.4389 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 64.0642 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -180.0001 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 57.4967 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -180.0001 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -64.0645 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.5878 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.6129 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.8459 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 176.9534 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.7594 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 60.04 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.5638 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.3869 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998329 -0.225003 -0.135200 2 6 0 1.881181 0.445379 0.149126 3 6 0 0.559525 -0.179115 0.503923 4 6 0 -0.559544 0.179119 -0.504000 5 6 0 -1.881199 -0.445380 -0.149206 6 6 0 -2.998347 0.225000 0.135125 7 1 0 3.031775 -1.312858 -0.117820 8 1 0 3.923581 0.284224 -0.391775 9 1 0 1.896320 1.536663 0.116796 10 1 0 0.244004 0.158946 1.501681 11 1 0 0.668474 -1.270162 0.561185 12 1 0 -0.668495 1.270165 -0.561262 13 1 0 -0.244022 -0.158941 -1.501759 14 1 0 -1.896334 -1.536664 -0.116875 15 1 0 -3.923595 -0.284230 0.391707 16 1 0 -3.031793 1.312854 0.117752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 C 2.521576 1.504210 0.000000 4 C 3.599693 2.540592 1.548081 0.000000 5 C 4.884522 3.877880 2.540592 1.504210 0.000000 6 C 6.019609 4.884522 3.599691 2.521576 1.333519 7 H 1.088507 2.118141 2.789973 3.908030 4.989069 8 H 1.086846 2.118948 3.511955 4.485761 5.855479 9 H 2.093178 1.091868 2.209249 2.873949 4.274213 10 H 3.226934 2.142848 1.099709 2.160753 2.758101 11 H 2.646797 2.140918 1.097967 2.177857 2.772319 12 H 3.982795 2.772322 2.177858 1.097967 2.140919 13 H 3.519188 2.758099 2.160753 1.099709 2.142847 14 H 5.067397 4.274210 2.873947 2.209249 1.091868 15 H 6.942203 5.855477 4.485757 3.511955 2.118948 16 H 6.228271 4.989069 3.908026 2.789973 2.118141 6 7 8 9 10 6 C 0.000000 7 H 6.228270 0.000000 8 H 6.942205 1.849606 0.000000 9 H 5.067401 3.076373 2.436604 0.000000 10 H 3.519187 3.544101 4.140067 2.558546 0.000000 11 H 3.982789 2.459280 3.730947 3.095699 1.762684 12 H 2.646797 4.534384 4.699784 2.666281 2.514596 13 H 3.226934 3.738670 4.335594 3.174248 3.059390 14 H 2.093178 4.933188 6.104311 4.887143 3.174250 15 H 1.086846 7.049458 7.906653 6.104313 4.335589 16 H 1.088507 6.611861 7.049463 4.933192 3.738664 11 12 13 14 15 11 H 0.000000 12 H 3.082310 0.000000 13 H 2.514597 1.762684 0.000000 14 H 2.666277 3.095700 2.558546 0.000000 15 H 4.699775 3.730948 4.140069 2.436603 0.000000 16 H 4.534378 2.459281 3.544103 3.076373 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999175 0.203173 0.150323 2 6 0 1.879458 -0.441048 -0.180564 3 6 0 0.560298 0.212136 -0.490104 4 6 0 -0.560299 -0.212140 0.490105 5 6 0 -1.879457 0.441048 0.180568 6 6 0 -2.999175 -0.203169 -0.150325 7 1 0 3.036868 1.289392 0.209947 8 1 0 3.922397 -0.326538 0.370097 9 1 0 1.890333 -1.531936 -0.225525 10 1 0 0.243596 -0.053252 -1.509235 11 1 0 0.673512 1.304066 -0.470047 12 1 0 -0.673515 -1.304070 0.470046 13 1 0 -0.243596 0.053247 1.509236 14 1 0 -1.890329 1.531936 0.225527 15 1 0 -3.922394 0.326544 -0.370106 16 1 0 -3.036869 -1.289388 -0.209956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772782 1.3347691 1.3143452 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001 2 C 0.684987 4.770392 0.388361 -0.041030 0.003959 -0.000045 3 C -0.032343 0.388361 5.054532 0.351929 -0.041030 -0.001595 4 C -0.001595 -0.041030 0.351929 5.054532 0.388361 -0.032343 5 C -0.000045 0.003959 -0.041030 0.388361 4.770392 0.684987 6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050 7 H 0.368717 -0.035268 -0.012413 0.000191 -0.000008 0.000000 8 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000 9 H -0.047489 0.367101 -0.056899 -0.002107 0.000030 0.000000 10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651 11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082 12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775 13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816 14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489 15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379 16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717 7 8 9 10 11 12 1 C 0.368717 0.365379 -0.047489 0.000816 -0.006775 0.000082 2 C -0.035268 -0.024702 0.367101 -0.032391 -0.037947 -0.002065 3 C -0.012413 0.004904 -0.056899 0.363104 0.367802 -0.038447 4 C 0.000191 -0.000103 -0.002107 -0.044004 -0.038447 0.367802 5 C -0.000008 0.000002 0.000030 0.000502 -0.002065 -0.037947 6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775 7 H 0.574892 -0.043773 0.006120 0.000154 0.007093 0.000020 8 H -0.043773 0.568439 -0.008201 -0.000207 0.000054 0.000005 9 H 0.006120 -0.008201 0.610143 -0.001951 0.005400 0.004042 10 H 0.000154 -0.000207 -0.001951 0.596271 -0.035495 -0.004591 11 H 0.007093 0.000054 0.005400 -0.035495 0.597703 0.005350 12 H 0.000020 0.000005 0.004042 -0.004591 0.005350 0.597703 13 H 0.000066 -0.000051 -0.000168 0.006301 -0.004591 -0.035495 14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400 15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054 16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093 13 14 15 16 1 C 0.001651 0.000000 0.000000 0.000000 2 C 0.000502 0.000030 0.000002 -0.000008 3 C -0.044004 -0.002107 -0.000103 0.000191 4 C 0.363104 -0.056899 0.004904 -0.012413 5 C -0.032391 0.367101 -0.024702 -0.035268 6 C 0.000816 -0.047489 0.365379 0.368717 7 H 0.000066 0.000000 0.000000 0.000000 8 H -0.000051 0.000000 0.000000 0.000000 9 H -0.000168 0.000006 0.000000 0.000000 10 H 0.006301 -0.000168 -0.000051 0.000066 11 H -0.004591 0.004042 0.000005 0.000020 12 H -0.035495 0.005400 0.000054 0.007093 13 H 0.596271 -0.001951 -0.000207 0.000154 14 H -0.001951 0.610143 -0.008201 0.006120 15 H -0.000207 -0.008201 0.568439 -0.043773 16 H 0.000154 0.006120 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 C -0.301883 4 C -0.301883 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.149993 11 H 0.137768 12 H 0.137768 13 H 0.149993 14 H 0.123972 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 3 C -0.014121 4 C -0.014121 5 C 0.082093 6 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2719 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5342 YYYY= -100.4546 ZZZZ= -83.7477 XXXY= -8.2916 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9521 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4082 XXYZ= 0.2013 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859469988D+02 E-N=-9.649384757872D+02 KE= 2.322230966293D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RB3LYP|6-31G(d)|C6H10|NM607|09-Dec-2009|0|| # opt b3lyp/6-31g(d) geom=connectivity||hexadiene structure 3 2nd opti mization||0,1|C,2.9983290872,-0.2250030638,-0.1352003201|C,1.881181180 7,0.4453792014,0.1491255791|C,0.5595253081,-0.1791151804,0.503922544|C ,-0.5595436771,0.1791186171,-0.5040002924|C,-1.8811985185,-0.445379699 3,-0.1492063025|C,-2.9983466089,0.2249996271,0.1351254324|H,3.03177453 85,-1.3128576626,-0.1178199131|H,3.9235812933,0.2842241089,-0.39177457 57|H,1.8963197376,1.5366633323,0.116795544|H,0.2440040989,0.1589457765 ,1.5016806524|H,0.6684744601,-1.2701615356,0.5611854118|H,-0.668494724 4,1.2701648951,-0.5612616829|H,-0.2440218197,-0.1589406118,-1.50175864 33|H,-1.8963337315,-1.536663887,-0.1168749314|H,-3.9235953991,-0.28422 99828,0.3917069356|H,-3.0317931551,1.3128542748,0.117752122||Version=I A32W-G09RevA.02|State=1-A|HF=-234.6117103|RMSD=2.363e-009|RMSF=1.354e- 005|Dipole=0.0000018,0.0000002,0.000004|Quadrupole=-0.1053049,1.840199 3,-1.7348944,0.0636798,-0.8555711,0.0775149|PG=C01 [X(C6H10)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 12 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 13:30:40 2009.