Entering Link 1 = C:\G09W\l1.exe PID= 380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\hexadienegauche1_3-21G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Hexadienegauche3-21G -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.44832 -0.12622 -0.07964 H -2.91815 -1.02685 -0.30915 H -3.18046 0.63442 -0.7829 C -3.08144 0.33724 1.3424 H -3.61162 1.23787 1.57192 H -2.02849 0.51926 1.39767 C -4.96379 -0.38819 -0.15919 H -5.4834 -0.24658 -1.08377 C -3.46697 -0.75751 2.35457 H -2.76132 -1.51893 2.6138 C -4.69996 -0.75652 2.91696 H -4.96783 -1.51716 3.62022 H -5.40561 0.0049 2.65774 C -5.6393 -0.79808 0.94184 H -5.11969 -0.93969 1.86642 H -6.69225 -0.9801 0.88657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 1.146 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(9,11,15) 87.2883 estimate D2E/DX2 ! ! A22 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(12,11,15) 113.4029 estimate D2E/DX2 ! ! A24 A(13,11,15) 69.5198 estimate D2E/DX2 ! ! A25 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(11,15,14) 161.5883 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) -90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 180.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(4,9,11,15) 64.4176 estimate D2E/DX2 ! ! D29 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(10,9,11,13) -180.0 estimate D2E/DX2 ! ! D31 D(10,9,11,15) -115.5824 estimate D2E/DX2 ! ! D32 D(9,11,15,14) -113.9802 estimate D2E/DX2 ! ! D33 D(12,11,15,14) 124.3561 estimate D2E/DX2 ! ! D34 D(13,11,15,14) 9.5258 estimate D2E/DX2 ! ! D35 D(7,14,15,11) 98.2934 estimate D2E/DX2 ! ! D36 D(16,14,15,11) -81.7066 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.448324 -0.126217 -0.079638 2 1 0 -2.918147 -1.026848 -0.309150 3 1 0 -3.180458 0.634423 -0.782898 4 6 0 -3.081441 0.337240 1.342404 5 1 0 -3.611618 1.237871 1.571917 6 1 0 -2.028486 0.519261 1.397675 7 6 0 -4.963791 -0.388191 -0.159186 8 1 0 -5.483399 -0.246584 -1.083770 9 6 0 -3.466966 -0.757513 2.354573 10 1 0 -2.761317 -1.518934 2.613797 11 6 0 -4.699964 -0.756525 2.916963 12 1 0 -4.967830 -1.517165 3.620223 13 1 0 -5.405614 0.004896 2.657739 14 6 0 -5.639297 -0.798080 0.941836 15 1 0 -5.119689 -0.939687 1.866420 16 1 0 -6.692252 -0.980102 0.886566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 2.483995 3.463607 3.572092 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 3.109057 2.968226 4.043534 2.272510 3.067328 11 C 3.308098 3.695370 4.234691 2.509019 2.640315 12 H 4.234691 4.458877 5.216465 3.490808 3.691218 13 H 3.367701 4.006797 4.145552 2.691159 2.432624 14 C 2.509019 3.003658 3.327561 2.827019 2.941697 15 H 2.691159 3.096368 3.641061 2.461624 2.665102 16 H 3.490808 3.959267 4.210284 3.870547 3.857384 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 4.322095 1.070000 0.000000 9 C 2.148263 2.948875 4.018613 0.000000 10 H 2.483995 3.717379 4.764515 1.070000 0.000000 11 C 3.327561 3.109335 4.108488 1.355200 2.105120 12 H 4.210284 3.944430 4.899769 2.105120 2.425200 13 H 3.641061 2.878331 3.750757 2.105120 3.052261 14 C 3.870547 1.355200 2.105120 2.591620 3.405562 15 H 3.450187 2.105120 3.052261 1.732909 2.540870 16 H 4.925447 2.105120 2.425200 3.550642 4.327345 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.187510 2.853368 1.908848 0.000000 15 H 1.146018 1.852665 1.264980 1.070000 0.000000 16 H 2.853368 3.276423 2.400565 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369148 -0.676676 -0.197127 2 1 0 1.429678 -0.920597 -1.237193 3 1 0 2.227860 -1.063693 0.310546 4 6 0 0.094492 -1.298813 0.402705 5 1 0 0.033962 -1.054891 1.442771 6 1 0 0.128096 -2.362016 0.287077 7 6 0 1.320783 0.853542 -0.030709 8 1 0 2.229061 1.409139 0.075316 9 6 0 -1.141411 -0.741797 -0.327964 10 1 0 -1.520845 -1.241496 -1.194700 11 6 0 -1.748437 0.381266 0.126805 12 1 0 -2.607149 0.768284 -0.380867 13 1 0 -1.369004 0.880965 0.993541 14 6 0 0.127848 1.496446 -0.018545 15 1 0 -0.780431 0.940849 -0.124569 16 1 0 0.094243 2.559649 0.097082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059377 3.8753532 2.3984563 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.6592810794 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.481633838 A.U. after 14 cycles Convg = 0.6295D-08 -V/T = 1.9981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17546 -11.16567 -11.16392 -11.16333 -11.16111 Alpha occ. eigenvalues -- -11.11728 -1.14494 -1.04162 -0.99676 -0.85628 Alpha occ. eigenvalues -- -0.81989 -0.72044 -0.68389 -0.62401 -0.61790 Alpha occ. eigenvalues -- -0.58094 -0.55425 -0.53456 -0.51279 -0.47460 Alpha occ. eigenvalues -- -0.46126 -0.33820 -0.27729 Alpha virt. eigenvalues -- 0.14794 0.18566 0.28351 0.30872 0.31382 Alpha virt. eigenvalues -- 0.33032 0.35254 0.35842 0.37279 0.38089 Alpha virt. eigenvalues -- 0.39215 0.43662 0.45477 0.50152 0.54359 Alpha virt. eigenvalues -- 0.60017 0.62027 0.86053 0.92315 0.94034 Alpha virt. eigenvalues -- 0.97752 1.00802 1.02023 1.02398 1.03965 Alpha virt. eigenvalues -- 1.07990 1.10651 1.14046 1.17310 1.19433 Alpha virt. eigenvalues -- 1.22731 1.26050 1.30184 1.33130 1.33962 Alpha virt. eigenvalues -- 1.36421 1.37391 1.39660 1.41976 1.43683 Alpha virt. eigenvalues -- 1.46310 1.48550 1.64125 1.71555 1.73994 Alpha virt. eigenvalues -- 1.83620 2.02120 2.16675 2.23264 2.36859 Alpha virt. eigenvalues -- 2.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463410 0.385079 0.389633 0.245228 -0.047133 -0.043114 2 H 0.385079 0.496101 -0.024184 -0.043389 0.003119 -0.000599 3 H 0.389633 -0.024184 0.502579 -0.039575 -0.001357 -0.002318 4 C 0.245228 -0.043389 -0.039575 5.436162 0.394555 0.391830 5 H -0.047133 0.003119 -0.001357 0.394555 0.483596 -0.020153 6 H -0.043114 -0.000599 -0.002318 0.391830 -0.020153 0.483861 7 C 0.269261 -0.046267 -0.045983 -0.086391 -0.000046 0.004207 8 H -0.034077 0.000645 -0.002452 0.002177 -0.000061 -0.000041 9 C -0.097681 -0.002522 0.004421 0.272868 -0.048069 -0.040032 10 H 0.000953 0.000385 -0.000020 -0.026164 0.001488 -0.002119 11 C 0.003212 0.000561 -0.000051 -0.111375 0.000726 0.003314 12 H -0.000063 0.000007 0.000000 0.002519 0.000049 -0.000045 13 H 0.000945 -0.000008 -0.000005 -0.000486 0.001480 0.000044 14 C -0.081332 0.000107 0.002324 0.009191 0.000242 -0.000399 15 H -0.002531 -0.000240 -0.000104 0.006045 -0.000548 -0.000127 16 H 0.002861 -0.000060 -0.000030 -0.000166 -0.000006 0.000003 7 8 9 10 11 12 1 C 0.269261 -0.034077 -0.097681 0.000953 0.003212 -0.000063 2 H -0.046267 0.000645 -0.002522 0.000385 0.000561 0.000007 3 H -0.045983 -0.002452 0.004421 -0.000020 -0.000051 0.000000 4 C -0.086391 0.002177 0.272868 -0.026164 -0.111375 0.002519 5 H -0.000046 -0.000061 -0.048069 0.001488 0.000726 0.000049 6 H 0.004207 -0.000041 -0.040032 -0.002119 0.003314 -0.000045 7 C 5.277751 0.405206 0.015688 0.000098 0.010419 0.000009 8 H 0.405206 0.459007 -0.000600 0.000000 -0.000529 0.000001 9 C 0.015688 -0.000600 5.520336 0.409937 0.575103 -0.044185 10 H 0.000098 0.000000 0.409937 0.428450 -0.040702 -0.001521 11 C 0.010419 -0.000529 0.575103 -0.040702 6.043524 0.389275 12 H 0.000009 0.000001 -0.044185 -0.001521 0.389275 0.412988 13 H 0.004927 -0.000236 -0.041823 0.001536 0.481804 -0.014876 14 C 0.552520 -0.045054 -0.134678 0.000685 -0.274529 0.007273 15 H -0.084800 0.003649 -0.150647 0.000414 -0.417240 -0.007254 16 H -0.039405 -0.003630 0.003048 -0.000016 0.011310 -0.000288 13 14 15 16 1 C 0.000945 -0.081332 -0.002531 0.002861 2 H -0.000008 0.000107 -0.000240 -0.000060 3 H -0.000005 0.002324 -0.000104 -0.000030 4 C -0.000486 0.009191 0.006045 -0.000166 5 H 0.001480 0.000242 -0.000548 -0.000006 6 H 0.000044 -0.000399 -0.000127 0.000003 7 C 0.004927 0.552520 -0.084800 -0.039405 8 H -0.000236 -0.045054 0.003649 -0.003630 9 C -0.041823 -0.134678 -0.150647 0.003048 10 H 0.001536 0.000685 0.000414 -0.000016 11 C 0.481804 -0.274529 -0.417240 0.011310 12 H -0.014876 0.007273 -0.007254 -0.000288 13 H 0.479085 -0.072802 -0.125761 0.004441 14 C -0.072802 5.608337 0.489696 0.381835 15 H -0.125761 0.489696 0.899951 -0.038162 16 H 0.004441 0.381835 -0.038162 0.488283 Mulliken atomic charges: 1 1 C -0.454649 2 H 0.231266 3 H 0.217122 4 C -0.453029 5 H 0.232119 6 H 0.225688 7 C -0.237193 8 H 0.215995 9 C -0.241166 10 H 0.226596 11 C -0.674821 12 H 0.256111 13 H 0.281735 14 C -0.443416 15 H 0.427661 16 H 0.189982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006261 4 C 0.004778 7 C -0.021198 9 C -0.014570 11 C -0.136975 14 C 0.174226 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2070 Y= -0.1095 Z= 0.0185 Tot= 0.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9131 YY= -38.6286 ZZ= -40.1765 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9930 YY= 0.2774 ZZ= -1.2704 XY= -2.4845 XZ= 1.4783 YZ= 1.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4530 YYY= -0.7099 ZZZ= 0.0661 XYY= -0.0596 XXY= 5.6757 XXZ= -3.3820 XZZ= -1.6800 YZZ= -3.1852 YYZ= 0.4116 XYZ= -1.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9438 YYYY= -303.5210 ZZZZ= -75.6591 XXXY= -10.0966 XXXZ= 13.7054 YYYX= -3.3042 YYYZ= 5.2890 ZZZX= 1.2902 ZZZY= 3.4162 XXYY= -115.9189 XXZZ= -79.4524 YYZZ= -68.2127 XXYZ= 1.4209 YYXZ= 2.8075 ZZXY= -2.2733 N-N= 2.346592810794D+02 E-N=-1.007837875871D+03 KE= 2.319287968969D+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 -0.021710144 0.001949758 0.004819929 2 1 0.007311590 -0.007130860 -0.004963692 3 1 0.003887007 0.005681316 -0.008249859 4 6 -0.002654748 -0.027482353 0.005890895 5 1 -0.002536530 0.008487962 0.001600315 6 1 0.009706242 0.003480355 0.002136531 7 6 -0.012502338 -0.015209673 0.044964141 8 1 0.001667226 0.003351206 -0.005350624 9 6 0.008227800 0.030269500 0.055870707 10 1 0.001032720 -0.001572192 -0.003248968 11 6 0.123197905 0.035806104 0.138272453 12 1 -0.006169886 -0.001323720 -0.000438969 13 1 0.011579395 0.023868123 0.060807240 14 6 -0.036168962 -0.007734522 -0.135099119 15 1 -0.076457986 -0.052668810 -0.155926029 16 1 -0.008409291 0.000227808 -0.001084951 ------------------------------------------------------------------- Cartesian Forces: Max 0.155926029 RMS 0.045859433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.265575383 RMS 0.035079217 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00493 0.00520 0.00922 0.01095 0.01719 Eigenvalues --- 0.02066 0.02323 0.04000 0.04444 0.05311 Eigenvalues --- 0.05568 0.06224 0.06389 0.08635 0.08698 Eigenvalues --- 0.08742 0.10491 0.10979 0.12543 0.14120 Eigenvalues --- 0.16000 0.16000 0.16000 0.16374 0.19072 Eigenvalues --- 0.22671 0.27167 0.27515 0.28060 0.28861 Eigenvalues --- 0.36183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.50650 0.53381 RFO step: Lambda=-2.08242890D-01 EMin= 4.92980795D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05345844 RMS(Int)= 0.00637220 Iteration 2 RMS(Cart)= 0.00850138 RMS(Int)= 0.00035718 Iteration 3 RMS(Cart)= 0.00001497 RMS(Int)= 0.00035607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01069 0.00000 0.00877 0.00877 2.03078 R2 2.02201 0.01043 0.00000 0.00856 0.00856 2.03057 R3 2.91018 0.03552 0.00000 0.02989 0.02983 2.94000 R4 2.91018 0.01548 0.00000 0.01379 0.01425 2.92442 R5 2.02201 0.00874 0.00000 0.00718 0.00718 2.02918 R6 2.02201 0.01025 0.00000 0.00841 0.00841 2.03042 R7 2.91018 -0.00861 0.00000 -0.01026 -0.01058 2.89960 R8 2.02201 0.00426 0.00000 0.00349 0.00349 2.02550 R9 2.56096 -0.04923 0.00000 -0.02953 -0.02908 2.53188 R10 2.02201 0.00101 0.00000 0.00083 0.00083 2.02284 R11 2.56096 -0.02246 0.00000 -0.01501 -0.01553 2.54543 R12 2.02201 0.00220 0.00000 0.00180 0.00180 2.02381 R13 2.02201 -0.00538 0.00000 -0.00442 -0.00442 2.01759 R14 2.16566 0.26558 0.00000 0.25791 0.25792 2.42358 R15 2.02201 0.08425 0.00000 0.07250 0.07247 2.09447 R16 2.02201 0.00829 0.00000 0.00681 0.00681 2.02881 A1 1.91063 0.00504 0.00000 -0.00019 -0.00041 1.91022 A2 1.91063 -0.01570 0.00000 -0.01412 -0.01419 1.89644 A3 1.91063 -0.01382 0.00000 -0.01271 -0.01292 1.89771 A4 1.91063 -0.01136 0.00000 -0.01063 -0.01084 1.89979 A5 1.91063 -0.01678 0.00000 -0.01566 -0.01582 1.89481 A6 1.91063 0.05261 0.00000 0.05332 0.05380 1.96443 A7 1.91063 0.00130 0.00000 0.00179 0.00169 1.91233 A8 1.91063 -0.00608 0.00000 -0.00568 -0.00548 1.90515 A9 1.91063 0.01108 0.00000 0.01160 0.01139 1.92203 A10 1.91063 0.00017 0.00000 -0.00158 -0.00161 1.90902 A11 1.91063 -0.00189 0.00000 -0.00093 -0.00097 1.90966 A12 1.91063 -0.00458 0.00000 -0.00519 -0.00507 1.90556 A13 2.09440 -0.00800 0.00000 -0.01114 -0.01154 2.08285 A14 2.09440 0.00650 0.00000 0.01002 0.01081 2.10520 A15 2.09440 0.00149 0.00000 0.00113 0.00073 2.09513 A16 2.09440 -0.00153 0.00000 0.00030 0.00086 2.09526 A17 2.09440 -0.00110 0.00000 -0.00599 -0.00731 2.08708 A18 2.09440 0.00263 0.00000 0.00569 0.00624 2.10063 A19 2.09440 -0.00342 0.00000 -0.00389 -0.00396 2.09044 A20 2.09440 0.01604 0.00000 0.02012 0.01878 2.11318 A21 1.52347 -0.00277 0.00000 0.00821 0.00715 1.53062 A22 2.09440 -0.01262 0.00000 -0.01623 -0.01690 2.07750 A23 1.97925 -0.00073 0.00000 -0.00683 -0.00649 1.97276 A24 1.21335 0.03909 0.00000 0.06238 0.06240 1.27575 A25 2.09440 -0.05544 0.00000 -0.06175 -0.06148 2.03292 A26 2.09440 0.02667 0.00000 0.02951 0.02925 2.12365 A27 2.09440 0.02878 0.00000 0.03224 0.03197 2.12637 A28 2.82025 0.02147 0.00000 0.03114 0.03148 2.85173 D1 3.14159 -0.00743 0.00000 -0.01112 -0.01109 3.13050 D2 1.04720 -0.00471 0.00000 -0.00681 -0.00680 1.04039 D3 -1.04720 -0.00216 0.00000 -0.00407 -0.00417 -1.05137 D4 1.04720 0.00297 0.00000 0.00427 0.00430 1.05150 D5 -1.04720 0.00569 0.00000 0.00859 0.00859 -1.03860 D6 3.14159 0.00824 0.00000 0.01133 0.01123 -3.13037 D7 -1.04720 -0.00174 0.00000 -0.00269 -0.00272 -1.04992 D8 3.14159 0.00098 0.00000 0.00163 0.00157 -3.14002 D9 1.04720 0.00353 0.00000 0.00436 0.00420 1.05140 D10 -1.57080 0.00699 0.00000 0.01028 0.01028 -1.56052 D11 1.57080 0.00864 0.00000 0.01185 0.01168 1.58247 D12 0.52360 -0.00557 0.00000 -0.00733 -0.00725 0.51634 D13 -2.61799 -0.00392 0.00000 -0.00576 -0.00586 -2.62385 D14 2.61799 0.00246 0.00000 0.00271 0.00263 2.62063 D15 -0.52360 0.00411 0.00000 0.00428 0.00403 -0.51957 D16 1.57080 -0.01335 0.00000 -0.02128 -0.02109 1.54970 D17 -1.57080 -0.00226 0.00000 0.00074 0.00102 -1.56978 D18 -2.61799 -0.00613 0.00000 -0.01256 -0.01257 -2.63056 D19 0.52360 0.00496 0.00000 0.00946 0.00954 0.53314 D20 -0.52360 -0.00989 0.00000 -0.01825 -0.01821 -0.54181 D21 2.61799 0.00120 0.00000 0.00377 0.00390 2.62189 D22 0.00000 0.00902 0.00000 0.01572 0.01577 0.01577 D23 -3.14159 -0.00566 0.00000 -0.00818 -0.00790 3.13370 D24 -3.14159 0.01067 0.00000 0.01729 0.01718 -3.12442 D25 0.00000 -0.00401 0.00000 -0.00661 -0.00649 -0.00649 D26 3.14159 -0.00809 0.00000 -0.01204 -0.01224 3.12935 D27 0.00000 -0.04458 0.00000 -0.08193 -0.08205 -0.08205 D28 1.12430 -0.00476 0.00000 -0.00821 -0.00813 1.11617 D29 0.00000 0.00300 0.00000 0.00998 0.00993 0.00993 D30 -3.14159 -0.03349 0.00000 -0.05991 -0.05988 3.08172 D31 -2.01729 0.00633 0.00000 0.01381 0.01405 -2.00325 D32 -1.98933 -0.00600 0.00000 -0.00091 -0.00095 -1.99028 D33 2.17042 -0.00072 0.00000 0.00092 0.00141 2.17183 D34 0.16626 0.00125 0.00000 -0.00148 -0.00081 0.16545 D35 1.71554 -0.02182 0.00000 -0.03457 -0.03397 1.68158 D36 -1.42605 -0.00714 0.00000 -0.01066 -0.01026 -1.43631 Item Value Threshold Converged? Maximum Force 0.265575 0.000450 NO RMS Force 0.035079 0.000300 NO Maximum Displacement 0.240947 0.001800 NO RMS Displacement 0.061190 0.001200 NO Predicted change in Energy=-8.643428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.473444 -0.127121 -0.066651 2 1 0 -2.937256 -1.028990 -0.299007 3 1 0 -3.200765 0.641530 -0.766250 4 6 0 -3.076525 0.332936 1.365573 5 1 0 -3.596322 1.240519 1.608768 6 1 0 -2.017118 0.509082 1.398403 7 6 0 -4.990324 -0.401719 -0.202826 8 1 0 -5.468223 -0.251592 -1.150420 9 6 0 -3.439078 -0.752170 2.388064 10 1 0 -2.736028 -1.524783 2.621799 11 6 0 -4.654657 -0.739620 2.968210 12 1 0 -4.915034 -1.501980 3.673868 13 1 0 -5.344459 0.054483 2.785243 14 6 0 -5.705026 -0.821524 0.849818 15 1 0 -5.154990 -0.940930 1.804615 16 1 0 -6.759343 -1.010273 0.776268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074642 0.000000 3 H 1.074531 1.754535 0.000000 4 C 1.555783 2.155241 2.157623 0.000000 5 H 2.166233 3.037210 2.481121 1.073797 0.000000 6 H 2.161486 2.468505 2.470686 1.074453 1.753037 7 C 1.547538 2.148909 2.146703 2.581128 2.814615 8 H 2.273586 2.781196 2.467107 3.520244 3.652879 9 C 2.533277 2.747508 3.456717 1.534401 2.145423 10 H 3.118494 2.969412 4.048181 2.268295 3.068100 11 C 3.313729 3.702419 4.238817 2.491851 2.624711 12 H 4.237913 4.463077 5.219962 3.474947 3.677628 13 H 3.415695 4.059696 4.189647 2.690078 2.418007 14 C 2.510393 3.003896 3.320170 2.916813 3.045433 15 H 2.644148 3.057994 3.596182 2.476996 2.688219 16 H 3.505368 3.970506 4.215601 3.964169 3.970368 6 7 8 9 10 6 H 0.000000 7 C 3.497635 0.000000 8 H 4.357207 1.071849 0.000000 9 C 2.142932 3.040048 4.109608 0.000000 10 H 2.479947 3.784393 4.828617 1.070440 0.000000 11 C 3.313634 3.206605 4.226485 1.346982 2.101813 12 H 4.197622 4.030509 5.014304 2.096176 2.419801 13 H 3.633343 3.043368 3.949486 2.106874 3.053638 14 C 3.958804 1.339812 2.093287 2.739623 3.528376 15 H 3.480487 2.085110 3.050497 1.822196 2.619170 16 H 5.018385 2.111490 2.440228 3.699819 4.456205 11 12 13 14 15 11 C 0.000000 12 H 1.070954 0.000000 13 H 1.067662 1.842997 0.000000 14 C 2.365918 3.010376 2.154824 0.000000 15 H 1.282502 1.966333 1.410098 1.108348 0.000000 16 H 3.050830 3.469775 2.677981 1.073601 1.906896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206728 -0.901459 -0.183691 2 1 0 1.230465 -1.150618 -1.228781 3 1 0 1.969482 -1.454227 0.333291 4 6 0 -0.181966 -1.302067 0.392073 5 1 0 -0.217659 -1.069316 1.439734 6 1 0 -0.328782 -2.357733 0.256191 7 6 0 1.501044 0.609657 -0.026271 8 1 0 2.515360 0.938614 0.082403 9 6 0 -1.295891 -0.540083 -0.337953 10 1 0 -1.732095 -0.949026 -1.225834 11 6 0 -1.701360 0.655668 0.131234 12 1 0 -2.470759 1.195334 -0.382311 13 1 0 -1.313509 1.049591 1.044633 14 6 0 0.502299 1.502739 -0.023432 15 1 0 -0.524124 1.096532 -0.122861 16 1 0 0.686496 2.554127 0.091779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9107675 3.6877031 2.3062209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5772127770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.558876094 A.U. after 15 cycles Convg = 0.3668D-08 -V/T = 1.9996 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 -0.018251839 0.001164336 0.003989938 2 1 0.006100073 -0.004022686 -0.004836414 3 1 0.004245680 0.003139648 -0.005472481 4 6 -0.003999139 -0.023395578 0.001176712 5 1 -0.001576968 0.005816713 0.000686532 6 1 0.006333262 0.003372929 -0.000177575 7 6 -0.007155882 -0.007783001 0.030743447 8 1 0.004036086 0.002299971 -0.005335514 9 6 -0.004105836 0.027405323 0.038730838 10 1 0.000628683 -0.002108302 -0.003984068 11 6 0.094299470 0.018712110 0.088135681 12 1 -0.005978181 -0.001203274 -0.000404681 13 1 0.007152665 0.011624896 0.031535491 14 6 -0.004825518 -0.002574237 -0.058528561 15 1 -0.073956555 -0.032175699 -0.115238835 16 1 -0.002946001 -0.000273148 -0.001020508 ------------------------------------------------------------------- Cartesian Forces: Max 0.115238835 RMS 0.030961150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.165573020 RMS 0.020799035 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.72D-02 DEPred=-8.64D-02 R= 8.94D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6952D-01 Trust test= 8.94D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08169150 RMS(Int)= 0.03437873 Iteration 2 RMS(Cart)= 0.03218838 RMS(Int)= 0.01063998 Iteration 3 RMS(Cart)= 0.01401561 RMS(Int)= 0.00194572 Iteration 4 RMS(Cart)= 0.00003792 RMS(Int)= 0.00194539 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00194539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00747 0.01754 0.00000 0.01754 2.04832 R2 2.03057 0.00689 0.01713 0.00000 0.01713 2.04769 R3 2.94000 0.01744 0.05965 0.00000 0.05965 2.99965 R4 2.92442 0.00481 0.02849 0.00000 0.03070 2.95512 R5 2.02918 0.00584 0.01435 0.00000 0.01435 2.04354 R6 2.03042 0.00679 0.01683 0.00000 0.01683 2.04725 R7 2.89960 -0.00695 -0.02116 0.00000 -0.02259 2.87701 R8 2.02550 0.00324 0.00699 0.00000 0.00699 2.03249 R9 2.53188 -0.02657 -0.05816 0.00000 -0.05594 2.47593 R10 2.02284 0.00106 0.00166 0.00000 0.00166 2.02450 R11 2.54543 -0.02215 -0.03106 0.00000 -0.03353 2.51190 R12 2.02381 0.00204 0.00361 0.00000 0.00361 2.02742 R13 2.01759 -0.00138 -0.00884 0.00000 -0.00884 2.00875 R14 2.42358 0.16557 0.51583 0.00000 0.51556 2.93913 R15 2.09447 0.02570 0.14493 0.00000 0.14454 2.23901 R16 2.02881 0.00301 0.01361 0.00000 0.01361 2.04242 A1 1.91022 0.00115 -0.00083 0.00000 -0.00223 1.90799 A2 1.89644 -0.00709 -0.02839 0.00000 -0.02878 1.86766 A3 1.89771 -0.00695 -0.02585 0.00000 -0.02716 1.87055 A4 1.89979 -0.00688 -0.02168 0.00000 -0.02291 1.87688 A5 1.89481 -0.00773 -0.03164 0.00000 -0.03246 1.86235 A6 1.96443 0.02717 0.10760 0.00000 0.11022 2.07465 A7 1.91233 0.00008 0.00339 0.00000 0.00294 1.91527 A8 1.90515 -0.00484 -0.01097 0.00000 -0.01016 1.89499 A9 1.92203 0.00803 0.02279 0.00000 0.02199 1.94402 A10 1.90902 0.00006 -0.00323 0.00000 -0.00337 1.90565 A11 1.90966 -0.00182 -0.00194 0.00000 -0.00237 1.90729 A12 1.90556 -0.00155 -0.01014 0.00000 -0.00940 1.89616 A13 2.08285 -0.00935 -0.02308 0.00000 -0.02502 2.05783 A14 2.10520 0.00596 0.02162 0.00000 0.02550 2.13070 A15 2.09513 0.00339 0.00146 0.00000 -0.00048 2.09465 A16 2.09526 -0.00310 0.00172 0.00000 0.00471 2.09996 A17 2.08708 0.00139 -0.01463 0.00000 -0.02188 2.06520 A18 2.10063 0.00155 0.01248 0.00000 0.01540 2.11604 A19 2.09044 0.00113 -0.00792 0.00000 -0.00833 2.08211 A20 2.11318 0.00545 0.03757 0.00000 0.03019 2.14337 A21 1.53062 -0.00195 0.01430 0.00000 0.00807 1.53869 A22 2.07750 -0.00763 -0.03379 0.00000 -0.03765 2.03985 A23 1.97276 -0.00028 -0.01298 0.00000 -0.01084 1.96193 A24 1.27575 0.01831 0.12480 0.00000 0.12472 1.40046 A25 2.03292 -0.03158 -0.12295 0.00000 -0.12141 1.91151 A26 2.12365 0.01477 0.05850 0.00000 0.05708 2.18073 A27 2.12637 0.01665 0.06395 0.00000 0.06230 2.18866 A28 2.85173 0.01160 0.06297 0.00000 0.06423 2.91596 D1 3.13050 -0.00522 -0.02219 0.00000 -0.02209 3.10841 D2 1.04039 -0.00240 -0.01361 0.00000 -0.01360 1.02679 D3 -1.05137 -0.00239 -0.00834 0.00000 -0.00902 -1.06039 D4 1.05150 0.00147 0.00861 0.00000 0.00868 1.06018 D5 -1.03860 0.00429 0.01719 0.00000 0.01716 -1.02144 D6 -3.13037 0.00430 0.02245 0.00000 0.02174 -3.10863 D7 -1.04992 -0.00149 -0.00544 0.00000 -0.00574 -1.05566 D8 -3.14002 0.00133 0.00314 0.00000 0.00274 -3.13728 D9 1.05140 0.00134 0.00841 0.00000 0.00732 1.05872 D10 -1.56052 0.00413 0.02056 0.00000 0.02042 -1.54010 D11 1.58247 0.00434 0.02335 0.00000 0.02221 1.60468 D12 0.51634 -0.00290 -0.01451 0.00000 -0.01407 0.50227 D13 -2.62385 -0.00269 -0.01171 0.00000 -0.01228 -2.63614 D14 2.62063 0.00046 0.00527 0.00000 0.00480 2.62543 D15 -0.51957 0.00067 0.00806 0.00000 0.00659 -0.51298 D16 1.54970 -0.00861 -0.04218 0.00000 -0.04139 1.50831 D17 -1.56978 -0.00039 0.00203 0.00000 0.00328 -1.56650 D18 -2.63056 -0.00465 -0.02513 0.00000 -0.02528 -2.65584 D19 0.53314 0.00357 0.01908 0.00000 0.01940 0.55254 D20 -0.54181 -0.00661 -0.03642 0.00000 -0.03637 -0.57818 D21 2.62189 0.00161 0.00780 0.00000 0.00831 2.63020 D22 0.01577 0.00417 0.03154 0.00000 0.03165 0.04742 D23 3.13370 -0.00279 -0.01580 0.00000 -0.01413 3.11957 D24 -3.12442 0.00439 0.03435 0.00000 0.03349 -3.09093 D25 -0.00649 -0.00257 -0.01298 0.00000 -0.01228 -0.01877 D26 3.12935 -0.00710 -0.02449 0.00000 -0.02593 3.10342 D27 -0.08205 -0.02501 -0.16411 0.00000 -0.16449 -0.24654 D28 1.11617 -0.00584 -0.01626 0.00000 -0.01627 1.09989 D29 0.00993 0.00121 0.01987 0.00000 0.01932 0.02926 D30 3.08172 -0.01670 -0.11975 0.00000 -0.11924 2.96248 D31 -2.00325 0.00247 0.02810 0.00000 0.02898 -1.97427 D32 -1.99028 -0.00065 -0.00190 0.00000 -0.00211 -1.99239 D33 2.17183 -0.00092 0.00282 0.00000 0.00561 2.17744 D34 0.16545 0.00139 -0.00162 0.00000 0.00199 0.16744 D35 1.68158 -0.01193 -0.06793 0.00000 -0.06439 1.61719 D36 -1.43631 -0.00493 -0.02052 0.00000 -0.01827 -1.45458 Item Value Threshold Converged? Maximum Force 0.165573 0.000450 NO RMS Force 0.020799 0.000300 NO Maximum Displacement 0.456039 0.001800 NO RMS Displacement 0.122405 0.001200 NO Predicted change in Energy=-3.370958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.530736 -0.130151 -0.035333 2 1 0 -2.981860 -1.033610 -0.274899 3 1 0 -3.249857 0.654291 -0.728104 4 6 0 -3.068489 0.323475 1.413882 5 1 0 -3.566827 1.244219 1.684619 6 1 0 -1.997995 0.489230 1.398546 7 6 0 -5.045019 -0.429788 -0.285502 8 1 0 -5.435235 -0.260047 -1.273287 9 6 0 -3.381056 -0.742276 2.455192 10 1 0 -2.687545 -1.537638 2.640033 11 6 0 -4.561211 -0.700922 3.065439 12 1 0 -4.811799 -1.464615 3.776081 13 1 0 -5.200250 0.147641 3.026568 14 6 0 -5.833197 -0.870697 0.663717 15 1 0 -5.229201 -0.937135 1.680874 16 1 0 -6.888317 -1.074130 0.547647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083926 0.000000 3 H 1.083593 1.768115 0.000000 4 C 1.587348 2.168218 2.174958 0.000000 5 H 2.201916 3.061112 2.503941 1.081392 0.000000 6 H 2.188364 2.467276 2.473266 1.083359 1.764392 7 C 1.563783 2.149730 2.143299 2.713298 2.978041 8 H 2.275197 2.759389 2.430868 3.628067 3.808278 9 C 2.569011 2.774461 3.478648 1.522448 2.138798 10 H 3.138404 2.972793 4.057721 2.261041 3.069965 11 C 3.316993 3.709836 4.236416 2.450560 2.584383 12 H 4.236602 4.465969 5.217002 3.437496 3.641696 13 H 3.498526 4.149252 4.261254 2.678820 2.381466 14 C 2.517619 3.006271 3.307023 3.103611 3.263670 15 H 2.545854 2.980754 3.500516 2.515770 2.742591 16 H 3.536144 3.992322 4.225325 4.158696 4.207107 6 7 8 9 10 6 H 0.000000 7 C 3.600689 0.000000 8 H 4.417548 1.075546 0.000000 9 C 2.132127 3.221464 4.284129 0.000000 10 H 2.474867 3.917113 4.949355 1.071319 0.000000 11 C 3.281016 3.396526 4.447790 1.329239 2.095635 12 H 4.169853 4.197823 5.228362 2.076908 2.410061 13 H 3.608541 3.365610 4.325527 2.104255 3.050125 14 C 4.134990 1.310207 2.069602 3.039551 3.774356 15 H 3.543291 2.039107 3.037757 2.013251 2.782194 16 H 5.204168 2.122985 2.467789 4.006212 4.715867 11 12 13 14 15 11 C 0.000000 12 H 1.072862 0.000000 13 H 1.062987 1.819899 0.000000 14 C 2.723056 3.329083 2.649659 0.000000 15 H 1.555322 2.200534 1.728719 1.184834 0.000000 16 H 3.448765 3.858391 3.238416 1.080803 2.013861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930243 -1.121005 -0.156848 2 1 0 0.911017 -1.370735 -1.211438 3 1 0 1.511684 -1.863487 0.376839 4 6 0 -0.564247 -1.214717 0.369835 5 1 0 -0.591482 -1.005360 1.430418 6 1 0 -0.929073 -2.219856 0.195870 7 6 0 1.696276 0.235148 -0.017351 8 1 0 2.765304 0.200113 0.095575 9 6 0 -1.472369 -0.234335 -0.359557 10 1 0 -1.933810 -0.511137 -1.285936 11 6 0 -1.611743 0.988895 0.141601 12 1 0 -2.219772 1.703335 -0.378890 13 1 0 -1.303330 1.246700 1.125653 14 6 0 1.076174 1.389239 -0.031213 15 1 0 -0.092506 1.209860 -0.107643 16 1 0 1.555962 2.351218 0.080746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9188289 3.2518264 2.1323104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4428924990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.622137754 A.U. after 15 cycles Convg = 0.4313D-08 -V/T = 2.0015 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 -0.009457405 -0.000062650 -0.000571329 2 1 0.003482644 0.001914093 -0.004263913 3 1 0.004553841 -0.001871530 -0.000709239 4 6 -0.004163781 -0.014351622 -0.006780776 5 1 0.000482401 0.001143842 -0.001345508 6 1 -0.000294891 0.003477820 -0.004563084 7 6 0.009964166 0.008100452 0.000685794 8 1 0.007526891 0.001388866 -0.004367434 9 6 -0.012158160 0.021222312 0.009170507 10 1 -0.000450739 -0.002515220 -0.004958945 11 6 0.052547492 -0.003096535 0.053225266 12 1 -0.005942352 -0.001307919 -0.000528785 13 1 -0.003497948 0.005328484 0.000415779 14 6 0.025827058 -0.000467292 0.041682876 15 1 -0.075194093 -0.018434127 -0.078495439 16 1 0.006774876 -0.000468976 0.001404228 ------------------------------------------------------------------- Cartesian Forces: Max 0.078495439 RMS 0.021262622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058905427 RMS 0.009428158 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00450 0.00821 0.01144 0.01649 Eigenvalues --- 0.02070 0.02333 0.03429 0.04536 0.05230 Eigenvalues --- 0.05685 0.06162 0.06653 0.08969 0.09517 Eigenvalues --- 0.10107 0.10877 0.11285 0.12596 0.14075 Eigenvalues --- 0.15723 0.15960 0.15972 0.16573 0.19592 Eigenvalues --- 0.20786 0.22907 0.27604 0.27866 0.28221 Eigenvalues --- 0.37162 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40045 Eigenvalues --- 0.51329 0.54819 RFO step: Lambda=-3.22071120D-02 EMin= 4.19636133D-03 Quartic linear search produced a step of 0.46036. Iteration 1 RMS(Cart)= 0.05186136 RMS(Int)= 0.02474623 Iteration 2 RMS(Cart)= 0.03055958 RMS(Int)= 0.00169736 Iteration 3 RMS(Cart)= 0.00185121 RMS(Int)= 0.00098956 Iteration 4 RMS(Cart)= 0.00000321 RMS(Int)= 0.00098956 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04832 0.00111 0.00808 0.00016 0.00824 2.05656 R2 2.04769 0.00028 0.00788 -0.00227 0.00561 2.05331 R3 2.99965 -0.00539 0.02746 -0.03681 -0.00924 2.99041 R4 2.95512 -0.01133 0.01413 -0.05356 -0.03844 2.91668 R5 2.04354 0.00041 0.00661 -0.00133 0.00528 2.04881 R6 2.04725 0.00031 0.00775 -0.00215 0.00560 2.05285 R7 2.87701 0.00228 -0.01040 0.01729 0.00752 2.88453 R8 2.03249 0.00150 0.00322 0.00353 0.00675 2.03924 R9 2.47593 0.01566 -0.02575 0.04670 0.02125 2.49718 R10 2.02450 0.00072 0.00077 0.00181 0.00258 2.02708 R11 2.51190 -0.00475 -0.01544 -0.00150 -0.01792 2.49398 R12 2.02742 0.00197 0.00166 0.00567 0.00733 2.03475 R13 2.00875 0.00634 -0.00407 0.02188 0.01781 2.02657 R14 2.93913 0.05891 0.23734 0.18262 0.41947 3.35860 R15 2.23901 -0.04689 0.06654 -0.15695 -0.09117 2.14784 R16 2.04242 -0.00668 0.00627 -0.02367 -0.01740 2.02502 A1 1.90799 -0.00338 -0.00103 -0.03944 -0.04102 1.86696 A2 1.86766 0.00286 -0.01325 0.02533 0.01124 1.87889 A3 1.87055 0.00121 -0.01250 0.03151 0.01952 1.89007 A4 1.87688 -0.00092 -0.01055 -0.00163 -0.01162 1.86526 A5 1.86235 0.00400 -0.01495 0.02854 0.01279 1.87514 A6 2.07465 -0.00405 0.05074 -0.04744 0.00306 2.07770 A7 1.91527 -0.00009 0.00135 -0.00607 -0.00677 1.90850 A8 1.89499 -0.00745 -0.00468 -0.05270 -0.05707 1.83792 A9 1.94402 0.00670 0.01012 0.03762 0.04804 1.99205 A10 1.90565 0.00030 -0.00155 -0.01391 -0.01639 1.88926 A11 1.90729 -0.00265 -0.00109 0.00556 0.00479 1.91208 A12 1.89616 0.00312 -0.00433 0.02863 0.02434 1.92050 A13 2.05783 -0.00959 -0.01152 -0.05826 -0.07022 1.98761 A14 2.13070 0.00179 0.01174 0.00644 0.01886 2.14956 A15 2.09465 0.00780 -0.00022 0.05188 0.05124 2.14589 A16 2.09996 -0.00803 0.00217 -0.05249 -0.05103 2.04893 A17 2.06520 0.01114 -0.01007 0.07431 0.06222 2.12742 A18 2.11604 -0.00330 0.00709 -0.02612 -0.02040 2.09564 A19 2.08211 0.00761 -0.00383 0.05424 0.05034 2.13245 A20 2.14337 -0.00468 0.01390 -0.03195 -0.01988 2.12348 A21 1.53869 -0.00684 0.00372 -0.04295 -0.04303 1.49566 A22 2.03985 -0.00228 -0.01733 -0.01305 -0.03158 2.00827 A23 1.96193 0.00206 -0.00499 -0.01057 -0.01396 1.94797 A24 1.40046 0.00013 0.05741 -0.00256 0.05663 1.45709 A25 1.91151 -0.00036 -0.05589 0.03209 -0.02489 1.88662 A26 2.18073 0.00129 0.02628 -0.00611 0.02046 2.20118 A27 2.18866 -0.00084 0.02868 -0.02403 0.00488 2.19354 A28 2.91596 -0.00065 0.02957 0.00740 0.03772 2.95367 D1 3.10841 -0.00375 -0.01017 -0.03987 -0.04936 3.05905 D2 1.02679 0.00041 -0.00626 0.01217 0.00569 1.03248 D3 -1.06039 -0.00275 -0.00415 -0.01229 -0.01529 -1.07568 D4 1.06018 -0.00082 0.00399 -0.00610 -0.00159 1.05859 D5 -1.02144 0.00334 0.00790 0.04594 0.05346 -0.96798 D6 -3.10863 0.00018 0.01001 0.02148 0.03248 -3.07614 D7 -1.05566 -0.00256 -0.00264 -0.00962 -0.01115 -1.06681 D8 -3.13728 0.00160 0.00126 0.04242 0.04390 -3.09337 D9 1.05872 -0.00156 0.00337 0.01796 0.02293 1.08165 D10 -1.54010 0.00126 0.00940 0.03040 0.03994 -1.50016 D11 1.60468 -0.00041 0.01022 0.00826 0.01950 1.62419 D12 0.50227 -0.00005 -0.00648 0.01459 0.00847 0.51074 D13 -2.63614 -0.00172 -0.00566 -0.00755 -0.01197 -2.64810 D14 2.62543 -0.00075 0.00221 0.00332 0.00576 2.63119 D15 -0.51298 -0.00243 0.00303 -0.01881 -0.01468 -0.52766 D16 1.50831 -0.00590 -0.01906 -0.09337 -0.11061 1.39770 D17 -1.56650 -0.00253 0.00151 -0.01999 -0.01718 -1.58368 D18 -2.65584 -0.00345 -0.01164 -0.07283 -0.08313 -2.73897 D19 0.55254 -0.00007 0.00893 0.00055 0.01030 0.56283 D20 -0.57818 -0.00279 -0.01674 -0.06958 -0.08567 -0.66385 D21 2.63020 0.00059 0.00382 0.00379 0.00775 2.63795 D22 0.04742 -0.00008 0.01457 -0.00574 0.00991 0.05732 D23 3.11957 0.00127 -0.00650 0.02286 0.01695 3.13652 D24 -3.09093 -0.00176 0.01542 -0.02814 -0.01214 -3.10307 D25 -0.01877 -0.00041 -0.00566 0.00046 -0.00509 -0.02387 D26 3.10342 -0.00594 -0.01194 -0.08624 -0.09942 3.00400 D27 -0.24654 -0.00235 -0.07572 -0.03408 -0.10950 -0.35604 D28 1.09989 -0.00592 -0.00749 -0.06012 -0.06625 1.03365 D29 0.02926 -0.00234 0.00890 -0.01116 -0.00245 0.02681 D30 2.96248 0.00124 -0.05489 0.04101 -0.01253 2.94995 D31 -1.97427 -0.00233 0.01334 0.01497 0.03073 -1.94354 D32 -1.99239 0.00574 -0.00097 0.09766 0.09677 -1.89563 D33 2.17744 0.00008 0.00258 0.05996 0.06335 2.24079 D34 0.16744 0.00248 0.00092 0.07507 0.07637 0.24380 D35 1.61719 -0.00024 -0.02964 -0.02505 -0.05462 1.56257 D36 -1.45458 -0.00171 -0.00841 -0.05471 -0.06240 -1.51698 Item Value Threshold Converged? Maximum Force 0.058905 0.000450 NO RMS Force 0.009428 0.000300 NO Maximum Displacement 0.384358 0.001800 NO RMS Displacement 0.072786 0.001200 NO Predicted change in Energy=-1.579243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.545233 -0.145339 -0.040479 2 1 0 -2.978181 -1.039864 -0.290762 3 1 0 -3.229786 0.633252 -0.729615 4 6 0 -3.101195 0.314969 1.406975 5 1 0 -3.588249 1.252350 1.651009 6 1 0 -2.032406 0.495594 1.335152 7 6 0 -5.038336 -0.426414 -0.312247 8 1 0 -5.338398 -0.244716 -1.332759 9 6 0 -3.386073 -0.709143 2.502429 10 1 0 -2.696852 -1.524396 2.607252 11 6 0 -4.520321 -0.711176 3.177139 12 1 0 -4.779168 -1.501288 3.861313 13 1 0 -5.145528 0.158533 3.229961 14 6 0 -5.870754 -0.868973 0.613741 15 1 0 -5.304468 -0.930273 1.597302 16 1 0 -6.913643 -1.075266 0.479061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088285 0.000000 3 H 1.086563 1.747917 0.000000 4 C 1.582459 2.175550 2.163991 0.000000 5 H 2.194656 3.065437 2.485789 1.084185 0.000000 6 H 2.142849 2.428110 2.390801 1.086322 1.758719 7 C 1.543443 2.149656 2.137274 2.694046 2.962326 8 H 2.212533 2.699748 2.362383 3.581127 3.769231 9 C 2.609519 2.842124 3.503221 1.526426 2.147846 10 H 3.103551 2.951678 4.009258 2.233253 3.069089 11 C 3.409404 3.809537 4.328475 2.490054 2.655799 12 H 4.311053 4.549307 5.294664 3.483985 3.726426 13 H 3.653637 4.304538 4.424214 2.743546 2.472781 14 C 2.521844 3.035508 3.322047 3.114706 3.284169 15 H 2.528509 2.998067 3.487615 2.537964 2.777073 16 H 3.532828 4.010205 4.236831 4.162756 4.224868 6 7 8 9 10 6 H 0.000000 7 C 3.549596 0.000000 8 H 4.312237 1.079119 0.000000 9 C 2.155537 3.276019 4.328502 0.000000 10 H 2.477920 3.900203 4.913149 1.072684 0.000000 11 C 3.322489 3.539102 4.607170 1.319756 2.076328 12 H 4.232461 4.317536 5.373090 2.101136 2.430893 13 H 3.659979 3.591781 4.584564 2.092331 3.035792 14 C 4.137075 1.321451 2.112336 3.125112 3.804907 15 H 3.578855 1.992756 3.009385 2.132695 2.858783 16 H 5.198747 2.136341 2.540453 4.083113 4.744707 11 12 13 14 15 11 C 0.000000 12 H 1.076742 0.000000 13 H 1.072412 1.813238 0.000000 14 C 2.901651 3.483978 2.902814 0.000000 15 H 1.777294 2.393270 1.968841 1.136587 0.000000 16 H 3.624939 4.022078 3.495132 1.071594 1.964926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985936 -1.076413 -0.160303 2 1 0 0.989676 -1.350702 -1.213449 3 1 0 1.574052 -1.824428 0.364303 4 6 0 -0.500810 -1.209769 0.365034 5 1 0 -0.522548 -1.023433 1.432865 6 1 0 -0.772908 -2.247668 0.195262 7 6 0 1.715664 0.275200 -0.009124 8 1 0 2.786264 0.184806 0.091588 9 6 0 -1.495236 -0.287186 -0.334920 10 1 0 -1.862339 -0.594533 -1.294829 11 6 0 -1.761226 0.923486 0.118159 12 1 0 -2.363768 1.623397 -0.435411 13 1 0 -1.560937 1.200841 1.134538 14 6 0 1.090728 1.439466 -0.022208 15 1 0 -0.025695 1.240052 -0.097465 16 1 0 1.547866 2.402958 0.082776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9576514 3.0639448 2.0528477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4695583937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.648853936 A.U. after 13 cycles Convg = 0.3543D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003492799 -0.002324371 0.003325130 2 1 -0.000065587 0.001342998 -0.000932425 3 1 0.001379557 -0.000956106 0.001506698 4 6 -0.000914294 -0.002290884 -0.002636637 5 1 -0.000431210 -0.000402647 -0.001454372 6 1 -0.001229378 0.001417143 0.002734388 7 6 0.000464222 0.002833637 -0.003027836 8 1 -0.000762800 -0.001865689 0.001120175 9 6 -0.003844016 0.002121928 -0.009216429 10 1 0.000011661 -0.002745115 -0.003523496 11 6 0.027081833 0.008702575 0.041236050 12 1 0.001586194 0.000233177 -0.001653322 13 1 -0.005397452 -0.001573104 -0.007388565 14 6 0.041393399 0.010454183 0.023952528 15 1 -0.057579857 -0.014068447 -0.044438574 16 1 0.001800528 -0.000879277 0.000396687 ------------------------------------------------------------------- Cartesian Forces: Max 0.057579857 RMS 0.014930145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037634357 RMS 0.005809770 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.67D-02 DEPred=-1.58D-02 R= 1.69D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6853D+00 Trust test= 1.69D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00449 0.00778 0.01223 0.01658 Eigenvalues --- 0.02076 0.02281 0.03384 0.04329 0.05214 Eigenvalues --- 0.05402 0.06058 0.06772 0.08137 0.09423 Eigenvalues --- 0.09666 0.10213 0.10978 0.11468 0.12775 Eigenvalues --- 0.14174 0.15855 0.15972 0.16459 0.18652 Eigenvalues --- 0.20268 0.22871 0.27550 0.27981 0.28273 Eigenvalues --- 0.37085 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37431 0.39068 Eigenvalues --- 0.52326 0.55668 RFO step: Lambda=-1.68913185D-02 EMin= 3.96512205D-03 Quartic linear search produced a step of 0.95454. Iteration 1 RMS(Cart)= 0.06278787 RMS(Int)= 0.04218212 Iteration 2 RMS(Cart)= 0.02978455 RMS(Int)= 0.01728280 Iteration 3 RMS(Cart)= 0.02306067 RMS(Int)= 0.00183579 Iteration 4 RMS(Cart)= 0.00013738 RMS(Int)= 0.00183219 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00183219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05656 -0.00092 0.00786 -0.00346 0.00441 2.06097 R2 2.05331 -0.00124 0.00536 -0.00374 0.00162 2.05493 R3 2.99041 -0.00447 -0.00882 -0.01098 -0.01901 2.97141 R4 2.91668 -0.00589 -0.03669 -0.01085 -0.04693 2.86975 R5 2.04881 -0.00048 0.00504 -0.00072 0.00432 2.05313 R6 2.05285 -0.00115 0.00534 -0.00341 0.00193 2.05478 R7 2.88453 -0.00225 0.00718 -0.02487 -0.01491 2.86961 R8 2.03924 -0.00116 0.00644 -0.00687 -0.00042 2.03882 R9 2.49718 -0.00296 0.02028 -0.03462 -0.01572 2.48146 R10 2.02708 0.00175 0.00246 0.00758 0.01004 2.03712 R11 2.49398 0.00283 -0.01711 0.00965 -0.00712 2.48685 R12 2.03475 -0.00160 0.00700 -0.01027 -0.00327 2.03147 R13 2.02657 0.00151 0.01700 -0.00406 0.01294 2.03951 R14 3.35860 0.02911 0.40040 0.15505 0.55397 3.91257 R15 2.14784 -0.03763 -0.08703 -0.08106 -0.16997 1.97786 R16 2.02502 -0.00163 -0.01661 0.00474 -0.01187 2.01315 A1 1.86696 -0.00082 -0.03916 0.00514 -0.03422 1.83274 A2 1.87889 0.00144 0.01073 0.00393 0.01316 1.89205 A3 1.89007 0.00044 0.01863 0.00307 0.02340 1.91347 A4 1.86526 -0.00097 -0.01109 -0.00928 -0.01850 1.84676 A5 1.87514 0.00194 0.01221 0.00569 0.01658 1.89171 A6 2.07770 -0.00202 0.00292 -0.00742 -0.00595 2.07176 A7 1.90850 -0.00068 -0.00646 -0.00197 -0.01191 1.89659 A8 1.83792 0.00047 -0.05448 0.04500 -0.00917 1.82875 A9 1.99205 0.00183 0.04585 -0.01651 0.03101 2.02306 A10 1.88926 -0.00028 -0.01564 -0.00591 -0.02233 1.86693 A11 1.91208 0.00018 0.00457 0.01639 0.02162 1.93370 A12 1.92050 -0.00162 0.02324 -0.03632 -0.01433 1.90617 A13 1.98761 0.00344 -0.06703 0.06192 -0.00421 1.98340 A14 2.14956 -0.00384 0.01800 -0.03855 -0.02266 2.12689 A15 2.14589 0.00039 0.04891 -0.02326 0.02663 2.17252 A16 2.04893 -0.00323 -0.04871 -0.00455 -0.05544 1.99349 A17 2.12742 0.00361 0.05939 -0.00337 0.05797 2.18540 A18 2.09564 -0.00023 -0.01947 0.01530 -0.00757 2.08807 A19 2.13245 0.00101 0.04805 -0.02597 0.01920 2.15165 A20 2.12348 -0.00077 -0.01898 0.03325 0.01122 2.13471 A21 1.49566 -0.00584 -0.04107 -0.07689 -0.12036 1.37530 A22 2.00827 0.00107 -0.03015 0.01846 -0.01375 1.99452 A23 1.94797 0.00307 -0.01332 0.01649 0.00388 1.95184 A24 1.45709 -0.00339 0.05405 -0.04852 0.01041 1.46750 A25 1.88662 0.00697 -0.02376 0.05222 0.02335 1.90997 A26 2.20118 -0.00297 0.01953 -0.02403 -0.00258 2.19860 A27 2.19354 -0.00388 0.00465 -0.02559 -0.01902 2.17452 A28 2.95367 -0.00234 0.03600 -0.00357 0.03139 2.98507 D1 3.05905 -0.00080 -0.04712 0.02926 -0.01682 3.04222 D2 1.03248 -0.00040 0.00543 0.01343 0.01902 1.05150 D3 -1.07568 0.00022 -0.01459 0.03742 0.02513 -1.05055 D4 1.05859 -0.00008 -0.00152 0.02598 0.02532 1.08390 D5 -0.96798 0.00032 0.05103 0.01016 0.06116 -0.90683 D6 -3.07614 0.00094 0.03101 0.03415 0.06727 -3.00888 D7 -1.06681 -0.00045 -0.01064 0.03135 0.02269 -1.04412 D8 -3.09337 -0.00005 0.04191 0.01552 0.05853 -3.03485 D9 1.08165 0.00057 0.02188 0.03951 0.06464 1.14629 D10 -1.50016 0.00040 0.03812 0.02732 0.06617 -1.43399 D11 1.62419 -0.00022 0.01862 0.03415 0.05522 1.67940 D12 0.51074 0.00066 0.00809 0.03779 0.04668 0.55743 D13 -2.64810 0.00005 -0.01142 0.04461 0.03573 -2.61237 D14 2.63119 -0.00044 0.00549 0.02485 0.03149 2.66268 D15 -0.52766 -0.00105 -0.01401 0.03168 0.02054 -0.50712 D16 1.39770 -0.00144 -0.10558 -0.08145 -0.18479 1.21292 D17 -1.58368 -0.00245 -0.01640 -0.13532 -0.15060 -1.73427 D18 -2.73897 -0.00089 -0.07935 -0.08329 -0.15993 -2.89890 D19 0.56283 -0.00189 0.00983 -0.13716 -0.12574 0.43709 D20 -0.66385 -0.00210 -0.08178 -0.10253 -0.18297 -0.84682 D21 2.63795 -0.00311 0.00740 -0.15640 -0.14878 2.48917 D22 0.05732 -0.00118 0.00946 -0.04573 -0.03441 0.02291 D23 3.13652 0.00076 0.01618 -0.00223 0.01393 -3.13273 D24 -3.10307 -0.00183 -0.01159 -0.03749 -0.04695 3.13317 D25 -0.02387 0.00011 -0.00486 0.00600 0.00139 -0.02248 D26 3.00400 -0.00098 -0.09490 0.02716 -0.06841 2.93559 D27 -0.35604 0.00660 -0.10452 0.17561 0.07288 -0.28317 D28 1.03365 -0.00103 -0.06323 0.06230 0.00171 1.03536 D29 0.02681 -0.00175 -0.00234 -0.02629 -0.02870 -0.00190 D30 2.94995 0.00582 -0.01196 0.12216 0.11258 3.06253 D31 -1.94354 -0.00181 0.02933 0.00885 0.04142 -1.90213 D32 -1.89563 0.00172 0.09237 0.08549 0.17797 -1.71766 D33 2.24079 0.00258 0.06047 0.14356 0.20325 2.44404 D34 0.24380 0.00255 0.07289 0.14138 0.21380 0.45760 D35 1.56257 0.00077 -0.05213 -0.07207 -0.12645 1.43612 D36 -1.51698 -0.00120 -0.05956 -0.11538 -0.17468 -1.69166 Item Value Threshold Converged? Maximum Force 0.037634 0.000450 NO RMS Force 0.005810 0.000300 NO Maximum Displacement 0.391068 0.001800 NO RMS Displacement 0.090204 0.001200 NO Predicted change in Energy=-1.476235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.555454 -0.169374 -0.045782 2 1 0 -2.965206 -1.053610 -0.289053 3 1 0 -3.192913 0.604848 -0.717813 4 6 0 -3.166841 0.303972 1.402447 5 1 0 -3.676215 1.240817 1.610476 6 1 0 -2.104014 0.526451 1.345707 7 6 0 -5.018170 -0.429973 -0.359982 8 1 0 -5.269149 -0.288743 -1.399732 9 6 0 -3.408577 -0.699874 2.515912 10 1 0 -2.750932 -1.553696 2.492017 11 6 0 -4.446188 -0.700096 3.325346 12 1 0 -4.684621 -1.519938 3.978534 13 1 0 -5.090967 0.158169 3.436906 14 6 0 -5.866157 -0.822179 0.562736 15 1 0 -5.372887 -0.888417 1.483471 16 1 0 -6.900301 -1.030509 0.414283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090617 0.000000 3 H 1.087420 1.728053 0.000000 4 C 1.572400 2.178269 2.141661 0.000000 5 H 2.178626 3.062374 2.461497 1.086470 0.000000 6 H 2.127696 2.431190 2.334516 1.087344 1.747065 7 C 1.518609 2.146769 2.128488 2.659370 2.911200 8 H 2.187277 2.669603 2.360990 3.552916 3.733409 9 C 2.620167 2.861736 3.493678 1.518534 2.158176 10 H 3.000671 2.833788 3.893286 2.193416 3.072876 11 C 3.526978 3.922009 4.429528 2.518417 2.701996 12 H 4.392511 4.624516 5.366152 3.502360 3.774434 13 H 3.820235 4.457581 4.589534 2.804022 2.551371 14 C 2.477054 3.032264 3.289749 3.042966 3.185838 15 H 2.481673 2.994338 3.439154 2.508983 2.725521 16 H 3.484424 3.997522 4.207227 4.086077 4.121229 6 7 8 9 10 6 H 0.000000 7 C 3.509477 0.000000 8 H 4.268496 1.078896 0.000000 9 C 2.138957 3.306721 4.354655 0.000000 10 H 2.461613 3.812745 4.804918 1.077998 0.000000 11 C 3.302902 3.739221 4.813817 1.315986 2.072911 12 H 4.216517 4.485755 5.548266 2.107144 2.439267 13 H 3.664782 3.842859 4.860508 2.101167 3.049435 14 C 4.072538 1.313132 2.119493 3.141585 3.736559 15 H 3.564598 1.932438 2.946732 2.227104 2.886938 16 H 5.127966 2.121920 2.549808 4.088801 4.669900 11 12 13 14 15 11 C 0.000000 12 H 1.075009 0.000000 13 H 1.079261 1.809564 0.000000 14 C 3.108574 3.681110 3.134144 0.000000 15 H 2.070444 2.664182 2.233993 1.046641 0.000000 16 H 3.821797 4.225241 3.717915 1.065313 1.869852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044291 -1.019903 -0.161237 2 1 0 1.057738 -1.329333 -1.206951 3 1 0 1.628144 -1.772901 0.362779 4 6 0 -0.424940 -1.163594 0.380202 5 1 0 -0.424740 -0.953917 1.446247 6 1 0 -0.661319 -2.218592 0.264357 7 6 0 1.747511 0.318213 -0.015976 8 1 0 2.821958 0.238397 0.040659 9 6 0 -1.478766 -0.334153 -0.332137 10 1 0 -1.692684 -0.659604 -1.337323 11 6 0 -1.956897 0.814908 0.095494 12 1 0 -2.560774 1.465067 -0.511359 13 1 0 -1.830264 1.149290 1.113805 14 6 0 1.084364 1.451454 0.001824 15 1 0 0.058904 1.256073 -0.073784 16 1 0 1.509665 2.423966 0.092545 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1908594 2.8632059 2.0000043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9851317201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.666273143 A.U. after 13 cycles Convg = 0.5421D-08 -V/T = 2.0014 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 0.009831453 -0.000246316 0.000517936 2 1 -0.002417979 -0.000156530 0.001176491 3 1 -0.001004297 0.000245646 0.000910400 4 6 0.001950946 0.008401662 0.000502660 5 1 -0.001511538 -0.002493055 0.000274448 6 1 -0.000589624 0.000501518 0.002859499 7 6 0.002991009 0.002757060 -0.011732116 8 1 -0.003939482 -0.001644183 0.002466050 9 6 -0.002516472 -0.010420897 -0.014794298 10 1 -0.001422023 -0.000418583 0.000749685 11 6 0.007836102 0.010751453 0.021276504 12 1 0.005732565 0.000120676 0.000931905 13 1 -0.001039091 -0.003280537 -0.006986776 14 6 0.011402443 0.008615140 -0.016420968 15 1 -0.022326141 -0.011487526 0.018418299 16 1 -0.002977872 -0.001245530 -0.000149721 ------------------------------------------------------------------- Cartesian Forces: Max 0.022326141 RMS 0.007761094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013815183 RMS 0.002977557 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.74D-02 DEPred=-1.48D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 8.65D-01 DXNew= 1.4270D+00 2.5939D+00 Trust test= 1.18D+00 RLast= 8.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00454 0.00759 0.01240 0.01640 Eigenvalues --- 0.02065 0.02099 0.03289 0.03872 0.05153 Eigenvalues --- 0.05253 0.06067 0.06419 0.07276 0.09475 Eigenvalues --- 0.09796 0.10199 0.10813 0.11668 0.13096 Eigenvalues --- 0.14030 0.15808 0.16006 0.16527 0.18906 Eigenvalues --- 0.20172 0.22853 0.27517 0.28025 0.28327 Eigenvalues --- 0.37204 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37388 0.45578 Eigenvalues --- 0.52385 0.55761 RFO step: Lambda=-7.45884304D-03 EMin= 3.65944001D-03 Quartic linear search produced a step of 0.19965. Iteration 1 RMS(Cart)= 0.05515611 RMS(Int)= 0.00417423 Iteration 2 RMS(Cart)= 0.00290954 RMS(Int)= 0.00076025 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00076023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 -0.00144 0.00088 -0.00224 -0.00136 2.05961 R2 2.05493 -0.00072 0.00032 -0.00042 -0.00010 2.05483 R3 2.97141 0.00134 -0.00380 0.00036 -0.00313 2.96827 R4 2.86975 0.00513 -0.00937 0.01713 0.00760 2.87735 R5 2.05313 -0.00139 0.00086 -0.00275 -0.00188 2.05125 R6 2.05478 -0.00062 0.00039 -0.00016 0.00022 2.05501 R7 2.86961 0.00290 -0.00298 0.00518 0.00240 2.87202 R8 2.03882 -0.00168 -0.00008 -0.00336 -0.00345 2.03537 R9 2.48146 0.00599 -0.00314 0.01812 0.01460 2.49606 R10 2.03712 -0.00055 0.00200 -0.00173 0.00027 2.03739 R11 2.48685 0.00597 -0.00142 0.00459 0.00360 2.49046 R12 2.03147 -0.00080 -0.00065 -0.00065 -0.00130 2.03017 R13 2.03951 -0.00271 0.00258 -0.00600 -0.00342 2.03609 R14 3.91257 0.00759 0.11060 0.10048 0.21088 4.12345 R15 1.97786 0.01382 -0.03393 0.04784 0.01373 1.99160 R16 2.01315 0.00316 -0.00237 0.00755 0.00518 2.01833 A1 1.83274 0.00093 -0.00683 0.01586 0.00902 1.84177 A2 1.89205 0.00042 0.00263 0.00372 0.00632 1.89837 A3 1.91347 -0.00048 0.00467 -0.00381 0.00028 1.91375 A4 1.84676 -0.00018 -0.00369 0.00609 0.00211 1.84887 A5 1.89171 -0.00042 0.00331 0.00361 0.00718 1.89890 A6 2.07176 -0.00012 -0.00119 -0.02061 -0.02149 2.05027 A7 1.89659 -0.00034 -0.00238 0.00229 0.00008 1.89667 A8 1.82875 0.00008 -0.00183 0.01366 0.01136 1.84011 A9 2.02306 0.00397 0.00619 -0.00558 0.00083 2.02389 A10 1.86693 0.00077 -0.00446 0.00649 0.00201 1.86894 A11 1.93370 -0.00177 0.00432 -0.01100 -0.00723 1.92648 A12 1.90617 -0.00281 -0.00286 -0.00354 -0.00604 1.90013 A13 1.98340 0.00608 -0.00084 0.02425 0.02394 2.00733 A14 2.12689 -0.00269 -0.00452 -0.00679 -0.01256 2.11433 A15 2.17252 -0.00338 0.00532 -0.01687 -0.01103 2.16149 A16 1.99349 0.00142 -0.01107 0.01688 0.00470 1.99819 A17 2.18540 0.00088 0.01157 -0.00028 0.00926 2.19466 A18 2.08807 -0.00166 -0.00151 0.00073 -0.00181 2.08626 A19 2.15165 -0.00160 0.00383 -0.01105 -0.00797 2.14367 A20 2.13471 -0.00146 0.00224 -0.00608 -0.00730 2.12740 A21 1.37530 -0.00442 -0.02403 -0.07214 -0.09512 1.28018 A22 1.99452 0.00325 -0.00274 0.02152 0.01735 2.01187 A23 1.95184 0.00378 0.00077 0.03587 0.03547 1.98732 A24 1.46750 -0.00188 0.00208 -0.01882 -0.01640 1.45110 A25 1.90997 0.00202 0.00466 0.01718 0.02038 1.93036 A26 2.19860 -0.00060 -0.00052 -0.00484 -0.00492 2.19368 A27 2.17452 -0.00141 -0.00380 -0.01211 -0.01545 2.15907 A28 2.98507 -0.00512 0.00627 -0.01825 -0.01313 2.97193 D1 3.04222 0.00114 -0.00336 0.05217 0.04867 3.09089 D2 1.05150 0.00037 0.00380 0.03708 0.04073 1.09223 D3 -1.05055 0.00150 0.00502 0.03502 0.03965 -1.01091 D4 1.08390 -0.00001 0.00505 0.02951 0.03447 1.11838 D5 -0.90683 -0.00079 0.01221 0.01442 0.02654 -0.88029 D6 -3.00888 0.00034 0.01343 0.01236 0.02545 -2.98342 D7 -1.04412 0.00077 0.00453 0.03364 0.03764 -1.00648 D8 -3.03485 0.00000 0.01168 0.01855 0.02971 -3.00514 D9 1.14629 0.00113 0.01291 0.01649 0.02862 1.17491 D10 -1.43399 -0.00039 0.01321 -0.00489 0.00824 -1.42575 D11 1.67940 -0.00003 0.01102 0.01713 0.02781 1.70721 D12 0.55743 0.00024 0.00932 0.01383 0.02303 0.58046 D13 -2.61237 0.00059 0.00713 0.03586 0.04260 -2.56977 D14 2.66268 -0.00044 0.00629 0.01038 0.01659 2.67927 D15 -0.50712 -0.00009 0.00410 0.03241 0.03616 -0.47095 D16 1.21292 -0.00022 -0.03689 -0.04226 -0.07962 1.13330 D17 -1.73427 -0.00382 -0.03007 -0.14522 -0.17611 -1.91038 D18 -2.89890 0.00097 -0.03193 -0.05289 -0.08495 -2.98386 D19 0.43709 -0.00263 -0.02510 -0.15585 -0.18144 0.25565 D20 -0.84682 -0.00084 -0.03653 -0.05362 -0.09036 -0.93718 D21 2.48917 -0.00444 -0.02970 -0.15658 -0.18685 2.30232 D22 0.02291 -0.00148 -0.00687 -0.03652 -0.04295 -0.02003 D23 -3.13273 -0.00059 0.00278 -0.01935 -0.01576 3.13469 D24 3.13317 -0.00093 -0.00937 -0.01134 -0.02102 3.11214 D25 -0.02248 -0.00004 0.00028 0.00583 0.00616 -0.01632 D26 2.93559 0.00393 -0.01366 0.07980 0.06657 3.00216 D27 -0.28317 0.00710 0.01455 0.15409 0.16833 -0.11483 D28 1.03536 0.00220 0.00034 0.08222 0.08123 1.11659 D29 -0.00190 -0.00018 -0.00573 -0.02993 -0.03511 -0.03701 D30 3.06253 0.00299 0.02248 0.04436 0.06665 3.12918 D31 -1.90213 -0.00191 0.00827 -0.02751 -0.02045 -1.92258 D32 -1.71766 0.00016 0.03553 0.09355 0.12843 -1.58922 D33 2.44404 0.00338 0.04058 0.13011 0.17122 2.61525 D34 0.45760 0.00037 0.04268 0.11199 0.15674 0.61434 D35 1.43612 -0.00070 -0.02525 -0.09984 -0.12416 1.31196 D36 -1.69166 -0.00158 -0.03487 -0.11679 -0.15079 -1.84245 Item Value Threshold Converged? Maximum Force 0.013815 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.186575 0.001800 NO RMS Displacement 0.056079 0.001200 NO Predicted change in Energy=-5.208085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.539283 -0.171899 -0.063740 2 1 0 -2.944318 -1.055737 -0.293367 3 1 0 -3.163578 0.610198 -0.719135 4 6 0 -3.207290 0.294794 1.398864 5 1 0 -3.761619 1.204401 1.607639 6 1 0 -2.152581 0.559356 1.385779 7 6 0 -5.000136 -0.435963 -0.402228 8 1 0 -5.256197 -0.313405 -1.441214 9 6 0 -3.442968 -0.731851 2.494430 10 1 0 -2.807892 -1.601160 2.436370 11 6 0 -4.397533 -0.684108 3.401826 12 1 0 -4.599997 -1.494637 4.077265 13 1 0 -5.046532 0.170230 3.500879 14 6 0 -5.862909 -0.797241 0.530384 15 1 0 -5.384551 -0.880816 1.465750 16 1 0 -6.901206 -0.994315 0.375970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089899 0.000000 3 H 1.087369 1.733404 0.000000 4 C 1.570742 2.180994 2.141800 0.000000 5 H 2.176498 3.064315 2.474794 1.085473 0.000000 6 H 2.135130 2.460671 2.335671 1.087463 1.747658 7 C 1.522628 2.149967 2.137248 2.644283 2.874767 8 H 2.205732 2.685776 2.398644 3.554429 3.719275 9 C 2.620506 2.850503 3.493730 1.519806 2.153371 10 H 2.971240 2.787035 3.869603 2.197858 3.076940 11 C 3.606812 3.988031 4.492236 2.527209 2.681410 12 H 4.474670 4.694288 5.431306 3.509349 3.753231 13 H 3.885275 4.507616 4.641939 2.795853 2.510950 14 C 2.478563 3.043609 3.290679 2.999851 3.095556 15 H 2.499384 3.013276 3.453920 2.475278 2.646162 16 H 3.488873 4.013570 4.212312 4.043900 4.025962 6 7 8 9 10 6 H 0.000000 7 C 3.506593 0.000000 8 H 4.287894 1.077071 0.000000 9 C 2.135748 3.301961 4.353411 0.000000 10 H 2.490181 3.771108 4.763210 1.078142 0.000000 11 C 3.263503 3.859473 4.932521 1.317892 2.073655 12 H 4.177658 4.620255 5.681507 2.103789 2.432185 13 H 3.605554 3.950173 4.970126 2.097166 3.046721 14 C 4.042102 1.320857 2.118820 3.117349 3.689471 15 H 3.539226 1.958318 2.964603 2.202298 2.846080 16 H 5.097356 2.128711 2.543983 4.064008 4.622632 11 12 13 14 15 11 C 0.000000 12 H 1.074322 0.000000 13 H 1.077453 1.817525 0.000000 14 C 3.225725 3.829057 3.228980 0.000000 15 H 2.182038 2.795051 2.315319 1.053907 0.000000 16 H 3.939595 4.386966 3.815892 1.068055 1.871027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076622 -1.013750 -0.156181 2 1 0 1.086586 -1.333356 -1.198118 3 1 0 1.656401 -1.759410 0.382540 4 6 0 -0.390295 -1.128364 0.393590 5 1 0 -0.389322 -0.859138 1.445145 6 1 0 -0.639630 -2.185216 0.334663 7 6 0 1.771537 0.334943 -0.027657 8 1 0 2.846758 0.290762 0.017378 9 6 0 -1.445725 -0.331824 -0.355677 10 1 0 -1.610608 -0.653177 -1.371520 11 6 0 -2.064563 0.740963 0.094885 12 1 0 -2.711069 1.341001 -0.518429 13 1 0 -1.936388 1.089371 1.106363 14 6 0 1.079142 1.459055 0.012644 15 1 0 0.047437 1.262448 -0.074818 16 1 0 1.489529 2.440579 0.107178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3230257 2.7551548 1.9714823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2813764921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.672748182 A.U. after 12 cycles Convg = 0.5334D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006849711 -0.000384773 0.000463505 2 1 -0.001503617 0.000125935 0.000829743 3 1 -0.001439506 -0.000473478 0.000102129 4 6 -0.000698423 0.004183170 -0.000136149 5 1 -0.001162376 -0.001759563 0.000107714 6 1 -0.000460063 -0.000134005 0.002233216 7 6 -0.002486751 0.001241040 0.000513886 8 1 -0.002297340 -0.000814777 0.001392582 9 6 0.000948041 -0.005761410 -0.006896012 10 1 -0.001137635 -0.000093991 0.000408375 11 6 0.004699054 0.006019838 0.006847435 12 1 0.004880906 0.000801352 0.001306689 13 1 0.000355550 -0.001474290 -0.002173047 14 6 0.016819440 0.007078017 -0.018217223 15 1 -0.022277633 -0.007595477 0.013509619 16 1 -0.001089358 -0.000957587 -0.000292462 ------------------------------------------------------------------- Cartesian Forces: Max 0.022277633 RMS 0.005988122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007928303 RMS 0.001947008 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.48D-03 DEPred=-5.21D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 5.93D-01 DXNew= 2.4000D+00 1.7795D+00 Trust test= 1.24D+00 RLast= 5.93D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00455 0.00805 0.01219 0.01497 Eigenvalues --- 0.01791 0.02082 0.03231 0.03770 0.05078 Eigenvalues --- 0.05242 0.05819 0.06214 0.07426 0.09420 Eigenvalues --- 0.09693 0.10007 0.10735 0.11692 0.13089 Eigenvalues --- 0.13844 0.15886 0.16009 0.16238 0.19084 Eigenvalues --- 0.19723 0.22933 0.27647 0.28002 0.28347 Eigenvalues --- 0.37108 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37242 0.37385 0.43314 Eigenvalues --- 0.51943 0.58559 RFO step: Lambda=-4.25300230D-03 EMin= 3.09732546D-03 Quartic linear search produced a step of 1.55031. Iteration 1 RMS(Cart)= 0.08038176 RMS(Int)= 0.07407548 Iteration 2 RMS(Cart)= 0.03570622 RMS(Int)= 0.02107572 Iteration 3 RMS(Cart)= 0.00549804 RMS(Int)= 0.00392198 Iteration 4 RMS(Cart)= 0.00031092 RMS(Int)= 0.00391764 Iteration 5 RMS(Cart)= 0.00000171 RMS(Int)= 0.00391764 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00391764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05961 -0.00110 -0.00211 -0.00247 -0.00458 2.05503 R2 2.05483 -0.00090 -0.00015 -0.00361 -0.00376 2.05107 R3 2.96827 -0.00021 -0.00486 -0.01330 -0.02011 2.94816 R4 2.87735 0.00212 0.01178 -0.00813 0.00253 2.87988 R5 2.05125 -0.00086 -0.00292 -0.00125 -0.00417 2.04708 R6 2.05501 -0.00051 0.00035 -0.00144 -0.00109 2.05391 R7 2.87202 0.00000 0.00372 -0.01101 -0.00969 2.86232 R8 2.03537 -0.00089 -0.00535 -0.00046 -0.00581 2.02956 R9 2.49606 -0.00438 0.02263 -0.02726 -0.00319 2.49287 R10 2.03739 -0.00062 0.00042 -0.00165 -0.00123 2.03616 R11 2.49046 0.00280 0.00558 -0.00150 0.00279 2.49325 R12 2.03017 -0.00070 -0.00201 -0.00182 -0.00383 2.02634 R13 2.03609 -0.00158 -0.00530 0.00016 -0.00514 2.03095 R14 4.12345 0.00572 0.32693 0.05717 0.38639 4.50984 R15 1.99160 0.00793 0.02129 -0.00711 0.01677 2.00837 R16 2.01833 0.00128 0.00803 -0.00341 0.00463 2.02296 A1 1.84177 0.00041 0.01399 0.00422 0.01834 1.86010 A2 1.89837 0.00064 0.00980 0.00925 0.01697 1.91534 A3 1.91375 0.00038 0.00043 0.01271 0.00929 1.92304 A4 1.84887 0.00068 0.00328 0.01352 0.01544 1.86432 A5 1.89890 -0.00090 0.01114 -0.01605 -0.00378 1.89511 A6 2.05027 -0.00106 -0.03331 -0.02148 -0.05048 1.99979 A7 1.89667 -0.00076 0.00013 -0.00393 0.00175 1.89842 A8 1.84011 0.00035 0.01761 0.01140 0.02864 1.86876 A9 2.02389 0.00343 0.00129 0.00338 -0.00462 2.01927 A10 1.86894 0.00075 0.00311 0.00724 0.00891 1.87785 A11 1.92648 -0.00126 -0.01120 -0.00327 -0.01427 1.91221 A12 1.90013 -0.00258 -0.00936 -0.01377 -0.01798 1.88215 A13 2.00733 0.00262 0.03711 -0.00349 0.03260 2.03993 A14 2.11433 0.00019 -0.01948 0.01213 -0.00567 2.10866 A15 2.16149 -0.00281 -0.01710 -0.00885 -0.02692 2.13456 A16 1.99819 0.00212 0.00729 0.01361 0.01624 2.01443 A17 2.19466 -0.00221 0.01436 -0.02536 -0.01716 2.17750 A18 2.08626 0.00025 -0.00280 0.01178 0.00379 2.09006 A19 2.14367 -0.00137 -0.01236 -0.00155 -0.01179 2.13188 A20 2.12740 -0.00046 -0.01132 -0.00627 -0.02431 2.10310 A21 1.28018 -0.00176 -0.14746 0.00694 -0.13122 1.14896 A22 2.01187 0.00185 0.02689 0.00948 0.03294 2.04481 A23 1.98732 0.00266 0.05500 0.03703 0.08773 2.07505 A24 1.45110 -0.00017 -0.02543 0.02221 -0.00885 1.44225 A25 1.93036 0.00146 0.03160 0.01407 0.05048 1.98084 A26 2.19368 -0.00069 -0.00763 -0.00789 -0.01865 2.17504 A27 2.15907 -0.00078 -0.02395 -0.00610 -0.03274 2.12633 A28 2.97193 -0.00633 -0.02036 -0.04836 -0.07677 2.89517 D1 3.09089 0.00083 0.07545 0.05066 0.12618 -3.06611 D2 1.09223 0.00015 0.06315 0.03847 0.10033 1.19256 D3 -1.01091 0.00109 0.06146 0.04556 0.10513 -0.90578 D4 1.11838 -0.00026 0.05344 0.03497 0.08882 1.20720 D5 -0.88029 -0.00094 0.04114 0.02277 0.06296 -0.81732 D6 -2.98342 0.00000 0.03946 0.02987 0.06776 -2.91566 D7 -1.00648 0.00108 0.05836 0.05939 0.11428 -0.89219 D8 -3.00514 0.00039 0.04605 0.04719 0.08842 -2.91672 D9 1.17491 0.00134 0.04437 0.05429 0.09322 1.26813 D10 -1.42575 -0.00043 0.01278 -0.02592 -0.01179 -1.43754 D11 1.70721 -0.00023 0.04312 -0.05279 -0.01124 1.69597 D12 0.58046 -0.00024 0.03570 -0.02287 0.01313 0.59358 D13 -2.56977 -0.00003 0.06604 -0.04974 0.01368 -2.55609 D14 2.67927 -0.00080 0.02572 -0.03278 -0.00346 2.67581 D15 -0.47095 -0.00060 0.05607 -0.05965 -0.00291 -0.47386 D16 1.13330 0.00005 -0.12343 -0.02612 -0.15394 0.97936 D17 -1.91038 -0.00187 -0.27302 -0.02745 -0.30483 -2.21521 D18 -2.98386 0.00062 -0.13170 -0.03156 -0.16686 3.13247 D19 0.25565 -0.00130 -0.28129 -0.03289 -0.31775 -0.06210 D20 -0.93718 -0.00073 -0.14009 -0.03285 -0.17450 -1.11168 D21 2.30232 -0.00265 -0.28967 -0.03417 -0.32539 1.97693 D22 -0.02003 -0.00130 -0.06658 0.02562 -0.03384 -0.05387 D23 3.13469 -0.00063 -0.02444 0.01896 0.00004 3.13473 D24 3.11214 -0.00105 -0.03259 -0.00365 -0.03295 3.07920 D25 -0.01632 -0.00038 0.00955 -0.01031 0.00093 -0.01539 D26 3.00216 0.00351 0.10320 0.05845 0.16242 -3.11860 D27 -0.11483 0.00254 0.26097 -0.02739 0.22887 0.11404 D28 1.11659 0.00122 0.12593 0.01003 0.12662 1.24321 D29 -0.03701 0.00142 -0.05444 0.05711 0.00488 -0.03213 D30 3.12918 0.00044 0.10333 -0.02873 0.07133 -3.08267 D31 -1.92258 -0.00087 -0.03171 0.00869 -0.03092 -1.95350 D32 -1.58922 -0.00015 0.19911 0.17685 0.37321 -1.21601 D33 2.61525 0.00220 0.26544 0.17974 0.44934 3.06460 D34 0.61434 0.00006 0.24299 0.15716 0.40781 1.02215 D35 1.31196 -0.00163 -0.19249 -0.20001 -0.38703 0.92493 D36 -1.84245 -0.00228 -0.23378 -0.19352 -0.41974 -2.26219 Item Value Threshold Converged? Maximum Force 0.007928 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.386018 0.001800 NO RMS Displacement 0.108550 0.001200 NO Predicted change in Energy=-5.506312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.511722 -0.189407 -0.075288 2 1 0 -2.925244 -1.084415 -0.269219 3 1 0 -3.108137 0.589715 -0.714141 4 6 0 -3.292017 0.275685 1.397575 5 1 0 -3.940093 1.120565 1.596689 6 1 0 -2.265316 0.624424 1.472277 7 6 0 -4.968866 -0.422986 -0.455619 8 1 0 -5.224617 -0.307547 -1.492313 9 6 0 -3.500353 -0.784523 2.459085 10 1 0 -2.904914 -1.675405 2.346087 11 6 0 -4.295338 -0.656570 3.504246 12 1 0 -4.395725 -1.427694 4.242559 13 1 0 -4.934533 0.201928 3.601502 14 6 0 -5.859852 -0.759958 0.456958 15 1 0 -5.444180 -0.893511 1.425921 16 1 0 -6.897685 -0.932454 0.259152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087476 0.000000 3 H 1.085378 1.741871 0.000000 4 C 1.560098 2.182337 2.142842 0.000000 5 H 2.166803 3.061612 2.512745 1.083269 0.000000 6 H 2.147279 2.527537 2.343497 1.086883 1.751146 7 C 1.523968 2.156067 2.134176 2.595051 2.766386 8 H 2.226191 2.717831 2.426957 3.525132 3.637505 9 C 2.603332 2.804341 3.480191 1.514677 2.136927 10 H 2.905076 2.681326 3.812750 2.203696 3.074190 11 C 3.693963 4.037233 4.556036 2.512731 2.631195 12 H 4.578059 4.757762 5.504244 3.494797 3.701602 13 H 3.961858 4.546911 4.702221 2.749653 2.419108 14 C 2.474375 3.040482 3.281010 2.924225 2.919046 15 H 2.546328 3.042200 3.498131 2.449413 2.519512 16 H 3.482630 4.010306 4.198210 3.969438 3.840734 6 7 8 9 10 6 H 0.000000 7 C 3.481814 0.000000 8 H 4.291250 1.073997 0.000000 9 C 2.117602 3.283708 4.337527 0.000000 10 H 2.542016 3.698379 4.688857 1.077492 0.000000 11 C 3.144969 4.023523 5.094211 1.319369 2.076689 12 H 4.052690 4.838472 5.901742 2.096698 2.424972 13 H 3.440468 4.105110 5.127442 2.082084 3.036413 14 C 3.983475 1.319168 2.099490 3.094568 3.624709 15 H 3.522988 1.996875 2.984569 2.204034 2.811750 16 H 5.035313 2.119150 2.501458 4.050117 4.566125 11 12 13 14 15 11 C 0.000000 12 H 1.072294 0.000000 13 H 1.074732 1.832194 0.000000 14 C 3.427005 4.113431 3.416079 0.000000 15 H 2.386507 3.052550 2.488549 1.062783 0.000000 16 H 4.168808 4.729968 4.038822 1.070504 1.864281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081102 -1.026959 -0.158946 2 1 0 1.063091 -1.345348 -1.198614 3 1 0 1.642253 -1.779621 0.385714 4 6 0 -0.367426 -1.036815 0.420344 5 1 0 -0.341753 -0.645120 1.429991 6 1 0 -0.680560 -2.075960 0.478983 7 6 0 1.806269 0.307214 -0.030131 8 1 0 2.878969 0.274791 0.011487 9 6 0 -1.403597 -0.284917 -0.389129 10 1 0 -1.501728 -0.594525 -1.416506 11 6 0 -2.200779 0.649841 0.091976 12 1 0 -2.934929 1.141693 -0.515412 13 1 0 -2.078266 1.006156 1.098494 14 6 0 1.132909 1.440595 0.017193 15 1 0 0.083544 1.314953 -0.094862 16 1 0 1.578516 2.409230 0.112890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6478524 2.5995390 1.9411243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0905021738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679575460 A.U. after 12 cycles Convg = 0.7979D-08 -V/T = 2.0016 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 0.000548423 0.003152835 -0.000423736 2 1 -0.000253035 -0.000109469 0.000226004 3 1 0.000188653 -0.000589287 -0.001001007 4 6 -0.001536493 -0.001285225 -0.002314464 5 1 0.000089352 0.000579374 -0.000435753 6 1 0.000292700 -0.000062330 0.000671194 7 6 -0.001306092 -0.001359635 0.004249611 8 1 -0.000017871 0.000900173 -0.000950227 9 6 0.007201645 0.000129554 0.004303545 10 1 -0.000144255 0.000100553 -0.000042364 11 6 0.000081028 -0.000717928 -0.006302094 12 1 0.000840601 0.000422359 0.001101172 13 1 0.001741489 0.001124138 0.004225639 14 6 0.011627516 0.001010045 -0.010412815 15 1 -0.019192170 -0.002831133 0.007080343 16 1 -0.000161491 -0.000464024 0.000024952 ------------------------------------------------------------------- Cartesian Forces: Max 0.019192170 RMS 0.004213072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008701085 RMS 0.001713796 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.83D-03 DEPred=-5.51D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 1.26D+00 DXNew= 2.9927D+00 3.7904D+00 Trust test= 1.24D+00 RLast= 1.26D+00 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00485 0.00893 0.01171 0.01555 Eigenvalues --- 0.01793 0.02088 0.03212 0.04012 0.04831 Eigenvalues --- 0.05208 0.05643 0.05948 0.07864 0.09342 Eigenvalues --- 0.09535 0.09719 0.10813 0.11883 0.13532 Eigenvalues --- 0.13706 0.15937 0.16010 0.16229 0.18564 Eigenvalues --- 0.20572 0.23108 0.27698 0.27978 0.28412 Eigenvalues --- 0.37162 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37258 0.37449 0.42899 Eigenvalues --- 0.51806 0.58413 RFO step: Lambda=-3.31692372D-03 EMin= 2.20648345D-03 Quartic linear search produced a step of 0.46021. Iteration 1 RMS(Cart)= 0.05320019 RMS(Int)= 0.05281352 Iteration 2 RMS(Cart)= 0.02008387 RMS(Int)= 0.00592464 Iteration 3 RMS(Cart)= 0.00272789 RMS(Int)= 0.00462979 Iteration 4 RMS(Cart)= 0.00007534 RMS(Int)= 0.00462953 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00462953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 -0.00009 -0.00211 -0.00059 -0.00270 2.05233 R2 2.05107 0.00024 -0.00173 0.00069 -0.00104 2.05003 R3 2.94816 -0.00051 -0.00926 -0.00393 -0.01638 2.93178 R4 2.87988 0.00087 0.00117 0.00274 0.00301 2.88289 R5 2.04708 0.00032 -0.00192 0.00071 -0.00121 2.04588 R6 2.05391 0.00030 -0.00050 0.00070 0.00020 2.05411 R7 2.86232 0.00101 -0.00446 0.00792 0.00231 2.86464 R8 2.02956 0.00102 -0.00267 0.00272 0.00005 2.02961 R9 2.49287 -0.00108 -0.00147 0.00384 0.00409 2.49696 R10 2.03616 -0.00016 -0.00057 0.00033 -0.00024 2.03593 R11 2.49325 0.00116 0.00128 0.00449 0.00313 2.49638 R12 2.02634 0.00038 -0.00176 0.00093 -0.00083 2.02551 R13 2.03095 0.00024 -0.00237 0.00147 -0.00089 2.03006 R14 4.50984 0.00533 0.17782 0.06228 0.24270 4.75254 R15 2.00837 0.00372 0.00772 -0.00046 0.00984 2.01821 R16 2.02296 0.00023 0.00213 0.00072 0.00285 2.02581 A1 1.86010 -0.00033 0.00844 -0.00382 0.00512 1.86523 A2 1.91534 0.00082 0.00781 -0.00565 -0.00356 1.91178 A3 1.92304 0.00013 0.00428 -0.00863 -0.00730 1.91574 A4 1.86432 0.00044 0.00711 0.00909 0.01815 1.88246 A5 1.89511 0.00010 -0.00174 0.00442 0.00214 1.89726 A6 1.99979 -0.00111 -0.02323 0.00473 -0.01265 1.98714 A7 1.89842 -0.00180 0.00080 -0.00513 0.00310 1.90152 A8 1.86876 0.00056 0.01318 0.00418 0.01920 1.88796 A9 2.01927 0.00247 -0.00213 0.00714 -0.01185 2.00742 A10 1.87785 0.00019 0.00410 -0.00480 -0.00294 1.87491 A11 1.91221 -0.00018 -0.00657 0.00660 0.00404 1.91625 A12 1.88215 -0.00133 -0.00827 -0.00895 -0.01105 1.87111 A13 2.03993 -0.00198 0.01500 -0.01029 0.00270 2.04262 A14 2.10866 0.00321 -0.00261 0.01947 0.02089 2.12955 A15 2.13456 -0.00122 -0.01239 -0.00902 -0.02362 2.11094 A16 2.01443 0.00109 0.00747 -0.00268 0.00057 2.01500 A17 2.17750 -0.00223 -0.00790 0.00421 -0.00007 2.17743 A18 2.09006 0.00117 0.00175 -0.00103 -0.00454 2.08552 A19 2.13188 -0.00045 -0.00543 0.00165 -0.00320 2.12868 A20 2.10310 0.00216 -0.01119 0.01098 -0.00077 2.10232 A21 1.14896 0.00248 -0.06039 0.03148 -0.02018 1.12877 A22 2.04481 -0.00138 0.01516 -0.00734 0.00643 2.05123 A23 2.07505 -0.00071 0.04038 0.00656 0.04648 2.12153 A24 1.44225 0.00236 -0.00407 0.02020 0.00934 1.45159 A25 1.98084 0.00135 0.02323 0.02633 0.05721 2.03805 A26 2.17504 -0.00047 -0.00858 -0.00967 -0.02231 2.15272 A27 2.12633 -0.00091 -0.01507 -0.01591 -0.03455 2.09178 A28 2.89517 -0.00870 -0.03533 -0.05611 -0.09745 2.79772 D1 -3.06611 -0.00011 0.05807 -0.00034 0.05897 -3.00714 D2 1.19256 0.00029 0.04617 0.00567 0.05049 1.24304 D3 -0.90578 0.00001 0.04838 0.00951 0.05817 -0.84761 D4 1.20720 -0.00037 0.04088 0.00209 0.04487 1.25206 D5 -0.81732 0.00003 0.02898 0.00811 0.03639 -0.78094 D6 -2.91566 -0.00025 0.03119 0.01194 0.04407 -2.87159 D7 -0.89219 -0.00012 0.05259 -0.01282 0.03728 -0.85491 D8 -2.91672 0.00028 0.04069 -0.00680 0.02880 -2.88791 D9 1.26813 0.00000 0.04290 -0.00297 0.03649 1.30462 D10 -1.43754 -0.00093 -0.00543 -0.04305 -0.04484 -1.48238 D11 1.69597 -0.00042 -0.00517 -0.02064 -0.02455 1.67142 D12 0.59358 -0.00120 0.00604 -0.04991 -0.04153 0.55205 D13 -2.55609 -0.00069 0.00630 -0.02750 -0.02124 -2.57733 D14 2.67581 -0.00129 -0.00159 -0.03214 -0.02508 2.65073 D15 -0.47386 -0.00078 -0.00134 -0.00973 -0.00479 -0.47866 D16 0.97936 0.00096 -0.07084 0.01615 -0.05931 0.92005 D17 -2.21521 0.00173 -0.14028 0.02710 -0.11719 -2.33239 D18 3.13247 0.00025 -0.07679 0.01995 -0.06070 3.07176 D19 -0.06210 0.00101 -0.14623 0.03090 -0.11858 -0.18068 D20 -1.11168 -0.00037 -0.08031 0.01278 -0.06821 -1.17989 D21 1.97693 0.00039 -0.14975 0.02373 -0.12608 1.85085 D22 -0.05387 -0.00188 -0.01557 -0.00340 -0.00580 -0.05967 D23 3.13473 -0.00118 0.00002 -0.02103 -0.01442 3.12031 D24 3.07920 -0.00134 -0.01516 0.02025 0.01541 3.09461 D25 -0.01539 -0.00064 0.00043 0.00263 0.00679 -0.00860 D26 -3.11860 0.00111 0.07475 0.02306 0.09723 -3.02137 D27 0.11404 -0.00315 0.10533 -0.04721 0.05415 0.16819 D28 1.24321 0.00061 0.05827 -0.00035 0.05030 1.29351 D29 -0.03213 0.00189 0.00225 0.03441 0.03733 0.00521 D30 -3.08267 -0.00237 0.03283 -0.03586 -0.00575 -3.08842 D31 -1.95350 0.00139 -0.01423 0.01101 -0.00959 -1.96309 D32 -1.21601 0.00090 0.17176 0.17548 0.34704 -0.86898 D33 3.06460 0.00026 0.20679 0.16251 0.37093 -2.84766 D34 1.02215 0.00064 0.18768 0.15888 0.35024 1.37239 D35 0.92493 -0.00188 -0.17811 -0.16856 -0.34221 0.58272 D36 -2.26219 -0.00255 -0.19317 -0.15135 -0.33365 -2.59584 Item Value Threshold Converged? Maximum Force 0.008701 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.247890 0.001800 NO RMS Displacement 0.061109 0.001200 NO Predicted change in Energy=-2.382322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500064 -0.195378 -0.069133 2 1 0 -2.926628 -1.103887 -0.228144 3 1 0 -3.074799 0.562934 -0.717952 4 6 0 -3.323507 0.279628 1.397199 5 1 0 -4.001602 1.102612 1.584212 6 1 0 -2.311425 0.659492 1.510955 7 6 0 -4.953267 -0.425369 -0.472422 8 1 0 -5.198220 -0.296067 -1.510114 9 6 0 -3.519531 -0.795800 2.447431 10 1 0 -2.935081 -1.690203 2.308934 11 6 0 -4.242742 -0.654799 3.543877 12 1 0 -4.264548 -1.404546 4.309562 13 1 0 -4.869015 0.207985 3.675852 14 6 0 -5.880938 -0.755363 0.408741 15 1 0 -5.556014 -0.909937 1.414293 16 1 0 -6.911210 -0.903455 0.152180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086049 0.000000 3 H 1.084829 1.743605 0.000000 4 C 1.551430 2.171030 2.148484 0.000000 5 H 2.160988 3.051039 2.539720 1.082631 0.000000 6 H 2.154146 2.551950 2.357985 1.086989 1.748834 7 C 1.525561 2.151122 2.136743 2.578493 2.733155 8 H 2.229416 2.730595 2.423699 3.506914 3.600423 9 C 2.587273 2.757744 3.473268 1.515901 2.140445 10 H 2.865120 2.603960 3.776002 2.205078 3.076118 11 C 3.717053 4.020197 4.583683 2.515228 2.643280 12 H 4.606462 4.740380 5.528325 3.493402 3.712480 13 H 4.007698 4.553577 4.759277 2.754267 2.434691 14 C 2.492089 3.042210 3.298752 2.930651 2.892353 15 H 2.634023 3.106266 3.587792 2.529713 2.548612 16 H 3.490883 4.007707 4.198271 3.977609 3.813244 6 7 8 9 10 6 H 0.000000 7 C 3.477073 0.000000 8 H 4.286436 1.074022 0.000000 9 C 2.110540 3.273891 4.327804 0.000000 10 H 2.558668 3.661806 4.653014 1.077367 0.000000 11 C 3.096791 4.085113 5.156011 1.321026 2.075360 12 H 3.988375 4.929553 5.997424 2.095985 2.419006 13 H 3.381110 4.197192 5.220794 2.082717 3.035075 14 C 3.994761 1.321332 2.087837 3.119957 3.628048 15 H 3.605525 2.039070 3.009486 2.286409 2.877236 16 H 5.044511 2.110032 2.463022 4.096736 4.591313 11 12 13 14 15 11 C 0.000000 12 H 1.071853 0.000000 13 H 1.074259 1.835000 0.000000 14 C 3.538768 4.272067 3.553315 0.000000 15 H 2.514937 3.208599 2.614645 1.067990 0.000000 16 H 4.322749 4.953759 4.221626 1.072014 1.851898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.055398 -1.047418 -0.162701 2 1 0 1.003197 -1.342909 -1.206474 3 1 0 1.608861 -1.822554 0.356622 4 6 0 -0.375205 -1.002072 0.435843 5 1 0 -0.326805 -0.577598 1.430614 6 1 0 -0.733781 -2.023426 0.534861 7 6 0 1.819020 0.267209 -0.036312 8 1 0 2.890033 0.206517 0.016342 9 6 0 -1.394158 -0.247653 -0.395146 10 1 0 -1.468234 -0.552635 -1.425786 11 6 0 -2.247262 0.640315 0.083222 12 1 0 -3.020593 1.068199 -0.523196 13 1 0 -2.157524 0.991838 1.094366 14 6 0 1.200878 1.433626 0.021051 15 1 0 0.137944 1.420340 -0.081893 16 1 0 1.714875 2.368190 0.128804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283681 2.5288869 1.9148547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4525086575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683044051 A.U. after 11 cycles Convg = 0.3576D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002536404 0.001365162 -0.001407915 2 1 0.000938198 -0.000467221 -0.000651278 3 1 0.000060950 -0.000342408 -0.000723670 4 6 -0.003206048 -0.002747304 -0.000374370 5 1 -0.000169932 0.000852818 0.000105235 6 1 0.000577462 -0.000521802 -0.000588828 7 6 -0.002955049 -0.000447293 0.007926267 8 1 0.001044502 0.000298947 -0.001259756 9 6 0.008067968 0.002575877 0.007879485 10 1 0.000147122 0.000120811 -0.000501404 11 6 0.001123339 -0.000357555 -0.008678640 12 1 -0.001933432 -0.000870143 0.000000085 13 1 0.002022061 0.001449097 0.004549578 14 6 0.009583640 0.000276786 -0.007821962 15 1 -0.012956437 -0.000516186 0.001772849 16 1 0.000192060 -0.000669584 -0.000225675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012956437 RMS 0.003746585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007571902 RMS 0.001743703 Search for a local minimum. Step number 8 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.47D-03 DEPred=-2.38D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 8.85D-01 DXNew= 5.0332D+00 2.6564D+00 Trust test= 1.46D+00 RLast= 8.85D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00496 0.00895 0.01192 0.01610 Eigenvalues --- 0.01854 0.02104 0.03073 0.04145 0.04713 Eigenvalues --- 0.05175 0.05337 0.05800 0.07676 0.09076 Eigenvalues --- 0.09415 0.09674 0.10335 0.12103 0.13250 Eigenvalues --- 0.13715 0.15609 0.15982 0.16041 0.16873 Eigenvalues --- 0.20227 0.21995 0.27711 0.28079 0.28744 Eigenvalues --- 0.37198 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37291 0.37378 0.42998 Eigenvalues --- 0.52255 0.59704 RFO step: Lambda=-2.55916024D-03 EMin= 1.33131100D-03 Quartic linear search produced a step of 0.76571. Iteration 1 RMS(Cart)= 0.04700882 RMS(Int)= 0.05199616 Iteration 2 RMS(Cart)= 0.02962592 RMS(Int)= 0.00772848 Iteration 3 RMS(Cart)= 0.00271676 RMS(Int)= 0.00707354 Iteration 4 RMS(Cart)= 0.00008291 RMS(Int)= 0.00707328 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00707328 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00707328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05233 0.00098 -0.00207 0.00295 0.00088 2.05322 R2 2.05003 0.00022 -0.00079 -0.00004 -0.00083 2.04920 R3 2.93178 0.00004 -0.01254 -0.00034 -0.01595 2.91583 R4 2.88289 -0.00152 0.00231 -0.00835 -0.00614 2.87676 R5 2.04588 0.00077 -0.00092 0.00195 0.00102 2.04690 R6 2.05411 0.00029 0.00015 0.00035 0.00050 2.05461 R7 2.86464 -0.00126 0.00177 -0.00194 0.00070 2.86534 R8 2.02961 0.00101 0.00004 0.00210 0.00213 2.03174 R9 2.49696 -0.00459 0.00313 -0.00934 -0.00485 2.49211 R10 2.03593 0.00004 -0.00018 0.00063 0.00045 2.03638 R11 2.49638 -0.00281 0.00240 -0.00486 -0.00518 2.49119 R12 2.02551 0.00065 -0.00064 0.00153 0.00089 2.02640 R13 2.03006 0.00054 -0.00068 0.00120 0.00052 2.03057 R14 4.75254 0.00516 0.18584 0.07541 0.26267 5.01521 R15 2.01821 0.00167 0.00753 0.00068 0.00968 2.02789 R16 2.02581 -0.00004 0.00219 0.00115 0.00333 2.02914 A1 1.86523 -0.00048 0.00392 -0.00543 -0.00054 1.86469 A2 1.91178 0.00061 -0.00272 0.00326 -0.00929 1.90249 A3 1.91574 0.00029 -0.00559 0.00065 -0.00804 1.90770 A4 1.88246 0.00037 0.01390 -0.00015 0.01893 1.90140 A5 1.89726 -0.00016 0.00164 -0.00903 -0.00937 1.88789 A6 1.98714 -0.00062 -0.00969 0.00959 0.00813 1.99527 A7 1.90152 -0.00098 0.00238 0.00298 0.01653 1.91805 A8 1.88796 -0.00019 0.01470 -0.00860 0.01012 1.89808 A9 2.00742 0.00129 -0.00907 0.00932 -0.02777 1.97965 A10 1.87491 0.00032 -0.00225 0.00045 -0.00535 1.86956 A11 1.91625 -0.00020 0.00309 0.00150 0.01284 1.92909 A12 1.87111 -0.00027 -0.00846 -0.00650 -0.00589 1.86522 A13 2.04262 -0.00329 0.00206 -0.01390 -0.01322 2.02941 A14 2.12955 0.00391 0.01600 0.02093 0.03921 2.16876 A15 2.11094 -0.00062 -0.01809 -0.00669 -0.02595 2.08499 A16 2.01500 0.00056 0.00044 -0.00294 -0.00865 2.00635 A17 2.17743 -0.00201 -0.00005 0.00313 0.01590 2.19333 A18 2.08552 0.00162 -0.00348 0.00346 -0.00754 2.07798 A19 2.12868 -0.00056 -0.00245 0.00121 -0.00316 2.12552 A20 2.10232 0.00247 -0.00059 0.01264 0.01233 2.11466 A21 1.12877 0.00324 -0.01546 0.04133 0.03114 1.15991 A22 2.05123 -0.00181 0.00492 -0.01236 -0.00846 2.04277 A23 2.12153 -0.00243 0.03559 -0.02236 0.01721 2.13874 A24 1.45159 0.00213 0.00715 0.01333 0.01322 1.46481 A25 2.03805 0.00140 0.04381 0.02213 0.07028 2.10833 A26 2.15272 -0.00078 -0.01709 -0.01086 -0.03038 2.12235 A27 2.09178 -0.00064 -0.02646 -0.01202 -0.04005 2.05173 A28 2.79772 -0.00757 -0.07462 -0.05903 -0.13955 2.65817 D1 -3.00714 -0.00026 0.04515 -0.01245 0.03535 -2.97179 D2 1.24304 -0.00001 0.03866 -0.00989 0.02694 1.26998 D3 -0.84761 -0.00036 0.04454 -0.00135 0.04492 -0.80270 D4 1.25206 -0.00021 0.03435 -0.00766 0.03056 1.28263 D5 -0.78094 0.00004 0.02786 -0.00510 0.02215 -0.75878 D6 -2.87159 -0.00031 0.03375 0.00343 0.04013 -2.83146 D7 -0.85491 0.00013 0.02855 -0.00225 0.02355 -0.83136 D8 -2.88791 0.00039 0.02205 0.00032 0.01514 -2.87277 D9 1.30462 0.00004 0.02794 0.00885 0.03312 1.33774 D10 -1.48238 0.00005 -0.03434 0.02842 0.00042 -1.48196 D11 1.67142 0.00001 -0.01880 -0.00395 -0.01925 1.65217 D12 0.55205 -0.00047 -0.03180 0.01712 -0.00986 0.54219 D13 -2.57733 -0.00051 -0.01627 -0.01525 -0.02953 -2.60687 D14 2.65073 -0.00052 -0.01921 0.01676 0.01289 2.66362 D15 -0.47866 -0.00056 -0.00367 -0.01562 -0.00678 -0.48543 D16 0.92005 0.00026 -0.04542 0.00763 -0.04381 0.87625 D17 -2.33239 0.00216 -0.08973 0.04632 -0.04750 -2.37989 D18 3.07176 -0.00024 -0.04648 0.01965 -0.03242 3.03934 D19 -0.18068 0.00166 -0.09080 0.05835 -0.03611 -0.21679 D20 -1.17989 -0.00012 -0.05223 0.01737 -0.03536 -1.21525 D21 1.85085 0.00178 -0.09654 0.05606 -0.03905 1.81180 D22 -0.05967 -0.00073 -0.00444 0.00744 0.02459 -0.03508 D23 3.12031 -0.00038 -0.01104 0.03054 0.02969 -3.13319 D24 3.09461 -0.00075 0.01180 -0.02615 0.00422 3.09883 D25 -0.00860 -0.00040 0.00520 -0.00304 0.00932 0.00072 D26 -3.02137 -0.00145 0.07445 -0.02899 0.04265 -2.97872 D27 0.16819 -0.00408 0.04146 -0.06641 -0.02941 0.13878 D28 1.29351 -0.00021 0.03852 -0.02150 0.00640 1.29991 D29 0.00521 0.00045 0.02859 0.01078 0.03884 0.04405 D30 -3.08842 -0.00218 -0.00440 -0.02664 -0.03322 -3.12163 D31 -1.96309 0.00169 -0.00734 0.01827 0.00259 -1.96051 D32 -0.86898 0.00079 0.26573 0.08840 0.35345 -0.51552 D33 -2.84766 -0.00065 0.28402 0.06216 0.34598 -2.50168 D34 1.37239 0.00062 0.26818 0.07275 0.34395 1.71634 D35 0.58272 -0.00171 -0.26203 -0.08318 -0.33798 0.24474 D36 -2.59584 -0.00206 -0.25548 -0.10544 -0.34278 -2.93862 Item Value Threshold Converged? Maximum Force 0.007572 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.324670 0.001800 NO RMS Displacement 0.064997 0.001200 NO Predicted change in Energy=-2.825794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500946 -0.200211 -0.045716 2 1 0 -2.940559 -1.123367 -0.165145 3 1 0 -3.061701 0.523769 -0.723076 4 6 0 -3.335158 0.304392 1.402977 5 1 0 -4.018984 1.123682 1.588473 6 1 0 -2.327660 0.694823 1.523956 7 6 0 -4.945310 -0.430070 -0.468116 8 1 0 -5.155611 -0.331741 -1.517905 9 6 0 -3.513547 -0.783240 2.444282 10 1 0 -2.937436 -1.677310 2.271169 11 6 0 -4.197144 -0.669105 3.565682 12 1 0 -4.163686 -1.423688 4.326843 13 1 0 -4.797362 0.199590 3.765009 14 6 0 -5.920942 -0.742494 0.362353 15 1 0 -5.727822 -0.884423 1.408360 16 1 0 -6.924723 -0.902759 0.016325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086515 0.000000 3 H 1.084389 1.743278 0.000000 4 C 1.542991 2.157130 2.154763 0.000000 5 H 2.166017 3.047525 2.572848 1.083173 0.000000 6 H 2.154427 2.556271 2.370070 1.087255 1.746041 7 C 1.522315 2.142773 2.126686 2.575463 2.738938 8 H 2.218683 2.713501 2.397521 3.500037 3.613829 9 C 2.557376 2.693160 3.456095 1.516273 2.150401 10 H 2.804875 2.498497 3.718292 2.199792 3.079184 11 C 3.707661 3.962881 4.594086 2.523492 2.674917 12 H 4.588616 4.665210 5.523463 3.495957 3.742820 13 H 4.045016 4.543571 4.822916 2.779968 2.489402 14 C 2.513358 3.050574 3.310111 2.977440 2.933160 15 H 2.746172 3.209649 3.692455 2.671732 2.642925 16 H 3.495664 3.994391 4.183854 4.032988 3.875749 6 7 8 9 10 6 H 0.000000 7 C 3.476467 0.000000 8 H 4.278324 1.075152 0.000000 9 C 2.106655 3.264465 4.312673 0.000000 10 H 2.560697 3.618127 4.592160 1.077606 0.000000 11 C 3.086083 4.109552 5.184142 1.318283 2.068600 12 H 3.964247 4.958815 6.028046 2.092102 2.407033 13 H 3.371498 4.282255 5.321638 2.087691 3.035397 14 C 4.040653 1.318767 2.071188 3.183023 3.663163 15 H 3.750797 2.083249 3.032476 2.446709 3.026444 16 H 5.094919 2.091936 2.410328 4.188720 4.645719 11 12 13 14 15 11 C 0.000000 12 H 1.072325 0.000000 13 H 1.074534 1.830911 0.000000 14 C 3.638431 4.389664 3.705134 0.000000 15 H 2.653936 3.354828 2.755836 1.073112 0.000000 16 H 4.482434 5.145411 4.448985 1.073777 1.835938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004327 -1.065684 -0.170891 2 1 0 0.908610 -1.329137 -1.220626 3 1 0 1.557997 -1.867489 0.304986 4 6 0 -0.402624 -0.986774 0.457666 5 1 0 -0.338924 -0.561257 1.451718 6 1 0 -0.794214 -1.995286 0.565755 7 6 0 1.819681 0.213734 -0.045477 8 1 0 2.888513 0.097848 -0.034549 9 6 0 -1.398171 -0.216461 -0.387666 10 1 0 -1.445806 -0.517386 -1.421305 11 6 0 -2.262891 0.671605 0.061185 12 1 0 -3.036641 1.072459 -0.563722 13 1 0 -2.234469 1.009260 1.080894 14 6 0 1.297326 1.421650 0.039560 15 1 0 0.234993 1.565521 -0.008586 16 1 0 1.914046 2.297044 0.119175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7249656 2.4787880 1.8894339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7830448055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685993016 A.U. after 11 cycles Convg = 0.6269D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003155015 0.001516838 -0.003704576 2 1 0.000966495 -0.000185851 -0.001373467 3 1 0.000869623 0.000377813 0.000118554 4 6 -0.003548241 -0.003323760 0.003154468 5 1 -0.000855974 -0.000256464 -0.000075305 6 1 0.000712661 -0.000708512 -0.001418689 7 6 -0.001116138 -0.001412386 0.005973983 8 1 0.001455397 0.000175520 -0.000812311 9 6 0.007580387 0.001968468 0.005354931 10 1 0.000233989 0.000206492 -0.000699295 11 6 0.001821178 0.002875678 -0.003214243 12 1 -0.003629877 -0.001985999 -0.001110094 13 1 0.001209679 0.000733217 0.002465573 14 6 0.002213060 -0.001768210 -0.001830214 15 1 -0.004869028 0.001418446 -0.002975001 16 1 0.000111803 0.000368712 0.000145685 ------------------------------------------------------------------- Cartesian Forces: Max 0.007580387 RMS 0.002474714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003817391 RMS 0.001303039 Search for a local minimum. Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.95D-03 DEPred=-2.83D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 8.51D-01 DXNew= 5.0332D+00 2.5531D+00 Trust test= 1.04D+00 RLast= 8.51D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00519 0.00908 0.01196 0.01623 Eigenvalues --- 0.01838 0.02090 0.02746 0.03894 0.04525 Eigenvalues --- 0.05030 0.05282 0.05852 0.06852 0.08768 Eigenvalues --- 0.09508 0.09619 0.10600 0.12129 0.12988 Eigenvalues --- 0.13715 0.14643 0.15958 0.16017 0.16408 Eigenvalues --- 0.19913 0.21723 0.27736 0.28279 0.28581 Eigenvalues --- 0.37140 0.37211 0.37223 0.37230 0.37230 Eigenvalues --- 0.37234 0.37243 0.37263 0.37353 0.43189 Eigenvalues --- 0.52216 0.58860 RFO step: Lambda=-1.60321526D-03 EMin= 1.62165117D-03 Quartic linear search produced a step of 0.30560. Iteration 1 RMS(Cart)= 0.03423265 RMS(Int)= 0.00629501 Iteration 2 RMS(Cart)= 0.00394411 RMS(Int)= 0.00254598 Iteration 3 RMS(Cart)= 0.00006415 RMS(Int)= 0.00254556 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00254556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 0.00081 0.00027 0.00170 0.00197 2.05518 R2 2.04920 0.00053 -0.00025 0.00149 0.00123 2.05043 R3 2.91583 0.00166 -0.00487 0.00601 0.00067 2.91650 R4 2.87676 -0.00165 -0.00187 -0.00687 -0.00831 2.86845 R5 2.04690 0.00033 0.00031 0.00058 0.00089 2.04779 R6 2.05461 0.00025 0.00015 0.00056 0.00071 2.05533 R7 2.86534 -0.00251 0.00021 -0.00559 -0.00435 2.86099 R8 2.03174 0.00052 0.00065 0.00142 0.00207 2.03381 R9 2.49211 -0.00207 -0.00148 -0.00305 -0.00427 2.48784 R10 2.03638 0.00007 0.00014 0.00056 0.00070 2.03708 R11 2.49119 -0.00153 -0.00158 -0.00017 -0.00229 2.48891 R12 2.02640 0.00050 0.00027 0.00113 0.00140 2.02780 R13 2.03057 0.00037 0.00016 0.00109 0.00125 2.03182 R14 5.01521 0.00382 0.08027 0.05834 0.13828 5.15349 R15 2.02789 -0.00115 0.00296 -0.00823 -0.00549 2.02240 R16 2.02914 -0.00021 0.00102 0.00004 0.00106 2.03021 A1 1.86469 -0.00060 -0.00016 -0.00809 -0.00802 1.85667 A2 1.90249 0.00041 -0.00284 0.00569 -0.00053 1.90196 A3 1.90770 0.00014 -0.00246 -0.00087 -0.00389 1.90381 A4 1.90140 0.00014 0.00579 -0.00716 0.00094 1.90234 A5 1.88789 0.00070 -0.00286 0.00234 -0.00125 1.88664 A6 1.99527 -0.00079 0.00248 0.00696 0.01137 2.00663 A7 1.91805 -0.00086 0.00505 -0.00808 0.00055 1.91860 A8 1.89808 -0.00118 0.00309 -0.01203 -0.00714 1.89093 A9 1.97965 0.00153 -0.00849 0.01971 0.00134 1.98099 A10 1.86956 0.00088 -0.00164 0.00517 0.00225 1.87180 A11 1.92909 -0.00067 0.00392 -0.00724 -0.00011 1.92898 A12 1.86522 0.00030 -0.00180 0.00195 0.00307 1.86829 A13 2.02941 -0.00305 -0.00404 -0.01624 -0.02003 2.00938 A14 2.16876 0.00289 0.01198 0.01801 0.02930 2.19807 A15 2.08499 0.00016 -0.00793 -0.00154 -0.00944 2.07555 A16 2.00635 0.00039 -0.00264 0.00065 -0.00459 2.00177 A17 2.19333 -0.00196 0.00486 -0.00551 0.00386 2.19719 A18 2.07798 0.00176 -0.00230 0.00953 0.00442 2.08240 A19 2.12552 -0.00058 -0.00096 0.00146 0.00045 2.12597 A20 2.11466 0.00158 0.00377 0.00895 0.01234 2.12699 A21 1.15991 0.00194 0.00952 0.02924 0.03785 1.19776 A22 2.04277 -0.00099 -0.00259 -0.01032 -0.01324 2.02953 A23 2.13874 -0.00265 0.00526 -0.03402 -0.02680 2.11194 A24 1.46481 0.00073 0.00404 0.00297 0.00562 1.47043 A25 2.10833 -0.00024 0.02148 0.00804 0.02843 2.13676 A26 2.12235 0.00019 -0.00928 -0.00182 -0.01066 2.11168 A27 2.05173 0.00011 -0.01224 -0.00555 -0.01719 2.03454 A28 2.65817 -0.00245 -0.04265 -0.02392 -0.07040 2.58777 D1 -2.97179 -0.00003 0.01080 -0.01849 -0.00650 -2.97830 D2 1.26998 0.00007 0.00823 -0.01319 -0.00540 1.26458 D3 -0.80270 -0.00045 0.01373 -0.01978 -0.00523 -0.80793 D4 1.28263 0.00038 0.00934 -0.00802 0.00283 1.28546 D5 -0.75878 0.00049 0.00677 -0.00272 0.00394 -0.75484 D6 -2.83146 -0.00004 0.01226 -0.00931 0.00410 -2.82736 D7 -0.83136 -0.00010 0.00720 -0.01045 -0.00399 -0.83535 D8 -2.87277 0.00001 0.00463 -0.00516 -0.00289 -2.87565 D9 1.33774 -0.00052 0.01012 -0.01174 -0.00272 1.33502 D10 -1.48196 0.00068 0.00013 0.02672 0.02917 -1.45279 D11 1.65217 0.00110 -0.00588 0.06236 0.05786 1.71003 D12 0.54219 0.00042 -0.00301 0.01793 0.01692 0.55911 D13 -2.60687 0.00085 -0.00903 0.05357 0.04561 -2.56125 D14 2.66362 0.00060 0.00394 0.01507 0.02481 2.68843 D15 -0.48543 0.00102 -0.00207 0.05071 0.05350 -0.43193 D16 0.87625 -0.00047 -0.01339 -0.01566 -0.03060 0.84565 D17 -2.37989 0.00162 -0.01451 0.03320 0.01803 -2.36186 D18 3.03934 -0.00099 -0.00991 -0.01728 -0.02895 3.01039 D19 -0.21679 0.00110 -0.01104 0.03159 0.01967 -0.19712 D20 -1.21525 -0.00012 -0.01081 -0.01381 -0.02459 -1.23983 D21 1.81180 0.00197 -0.01193 0.03505 0.02404 1.83584 D22 -0.03508 0.00099 0.00751 -0.02083 -0.00559 -0.04067 D23 -3.13319 -0.00058 0.00907 -0.03958 -0.02688 3.12312 D24 3.09883 0.00142 0.00129 0.01582 0.02406 3.12288 D25 0.00072 -0.00015 0.00285 -0.00293 0.00276 0.00349 D26 -2.97872 -0.00348 0.01303 -0.06643 -0.05486 -3.03358 D27 0.13878 -0.00285 -0.00899 -0.06197 -0.07223 0.06655 D28 1.29991 -0.00136 0.00196 -0.03966 -0.04156 1.25835 D29 0.04405 -0.00141 0.01187 -0.01633 -0.00472 0.03933 D30 -3.12163 -0.00078 -0.01015 -0.01186 -0.02210 3.13945 D31 -1.96051 0.00071 0.00079 0.01045 0.00857 -1.95193 D32 -0.51552 -0.00025 0.10802 0.06823 0.17507 -0.34045 D33 -2.50168 -0.00104 0.10573 0.04508 0.15128 -2.35040 D34 1.71634 0.00025 0.10511 0.06315 0.16910 1.88544 D35 0.24474 -0.00164 -0.10329 -0.05958 -0.16000 0.08475 D36 -2.93862 -0.00013 -0.10476 -0.04149 -0.13950 -3.07812 Item Value Threshold Converged? Maximum Force 0.003817 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.175708 0.001800 NO RMS Displacement 0.035225 0.001200 NO Predicted change in Energy=-1.258048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.505068 -0.200682 -0.036536 2 1 0 -2.928078 -1.114320 -0.159516 3 1 0 -3.077975 0.525325 -0.720509 4 6 0 -3.333709 0.310206 1.409681 5 1 0 -4.026332 1.121773 1.599204 6 1 0 -2.328776 0.713022 1.513574 7 6 0 -4.939882 -0.459296 -0.459024 8 1 0 -5.125330 -0.385266 -1.516585 9 6 0 -3.487541 -0.773930 2.455193 10 1 0 -2.921586 -1.670558 2.260816 11 6 0 -4.176558 -0.676033 3.573384 12 1 0 -4.162967 -1.450711 4.315785 13 1 0 -4.753567 0.199879 3.809775 14 6 0 -5.944611 -0.735057 0.345756 15 1 0 -5.820803 -0.838234 1.403759 16 1 0 -6.935809 -0.888269 -0.039287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087556 0.000000 3 H 1.085041 1.739431 0.000000 4 C 1.543345 2.157821 2.156243 0.000000 5 H 2.167083 3.049487 2.576082 1.083644 0.000000 6 H 2.149734 2.549034 2.363823 1.087633 1.748172 7 C 1.517916 2.136848 2.122393 2.581470 2.751483 8 H 2.202241 2.683482 2.377935 3.500945 3.631405 9 C 2.556880 2.695472 3.455560 1.513972 2.148651 10 H 2.789052 2.483435 3.706030 2.194927 3.074948 11 C 3.702483 3.960473 4.592131 2.522830 2.674333 12 H 4.575817 4.654721 5.517806 3.497705 3.743815 13 H 4.063657 4.562324 4.841177 2.790810 2.503075 14 C 2.526475 3.081982 3.308034 3.006879 2.949364 15 H 2.800634 3.299683 3.727588 2.739450 2.664573 16 H 3.498966 4.015901 4.164756 4.063370 3.897432 6 7 8 9 10 6 H 0.000000 7 C 3.476112 0.000000 8 H 4.267179 1.076246 0.000000 9 C 2.107228 3.271231 4.313749 0.000000 10 H 2.567342 3.596972 4.558204 1.077974 0.000000 11 C 3.096222 4.109739 5.185798 1.317072 2.070475 12 H 3.987278 4.938148 6.006484 2.091897 2.410862 13 H 3.378678 4.323410 5.371286 2.094282 3.042033 14 C 4.066325 1.316509 2.064434 3.238585 3.698824 15 H 3.822657 2.095132 3.035996 2.560031 3.135724 16 H 5.118619 2.084207 2.390241 4.257471 4.692167 11 12 13 14 15 11 C 0.000000 12 H 1.073066 0.000000 13 H 1.075194 1.824638 0.000000 14 C 3.680636 4.409938 3.780493 0.000000 15 H 2.727109 3.406383 2.829414 1.070208 0.000000 16 H 4.550814 5.193423 4.556482 1.074339 1.824315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983366 -1.074452 -0.163635 2 1 0 0.883600 -1.357320 -1.209011 3 1 0 1.533351 -1.875641 0.318990 4 6 0 -0.422127 -0.979174 0.466781 5 1 0 -0.354435 -0.541370 1.455734 6 1 0 -0.812644 -1.987206 0.586420 7 6 0 1.815125 0.191793 -0.069436 8 1 0 2.880617 0.041138 -0.087711 9 6 0 -1.415190 -0.216648 -0.384390 10 1 0 -1.442965 -0.514681 -1.419973 11 6 0 -2.262007 0.695159 0.047108 12 1 0 -3.005145 1.126247 -0.595836 13 1 0 -2.271659 1.021341 1.071585 14 6 0 1.347278 1.416353 0.052082 15 1 0 0.299069 1.632098 0.059696 16 1 0 2.011539 2.257209 0.129045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6943136 2.4549444 1.8737920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3490080403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687424090 A.U. after 11 cycles Convg = 0.3007D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001302674 -0.001063271 -0.001697679 2 1 0.000786398 0.000022848 -0.000815424 3 1 0.000134931 0.000698819 0.000580996 4 6 -0.001544061 -0.000991302 0.003396002 5 1 -0.000474892 -0.000317461 -0.000186450 6 1 0.000370867 -0.000168357 -0.001234665 7 6 -0.000409146 0.002207648 0.001825840 8 1 0.000917269 -0.001125460 -0.000415169 9 6 0.003391742 -0.000574517 0.001075986 10 1 -0.000103387 0.000248892 0.000214362 11 6 0.002311427 0.002951455 0.000689733 12 1 -0.002168118 -0.001489859 -0.001274072 13 1 0.000380379 0.000085001 0.000041513 14 6 -0.001854620 -0.001181113 -0.001401477 15 1 -0.000775376 0.001056323 -0.000661194 16 1 0.000339260 -0.000359649 -0.000138303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396002 RMS 0.001299018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002130301 RMS 0.000758611 Search for a local minimum. Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.43D-03 DEPred=-1.26D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 5.0332D+00 1.2819D+00 Trust test= 1.14D+00 RLast= 4.27D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00520 0.00942 0.01236 0.01610 Eigenvalues --- 0.01802 0.02069 0.02597 0.03438 0.04489 Eigenvalues --- 0.04979 0.05434 0.05628 0.06084 0.08687 Eigenvalues --- 0.09405 0.09620 0.10681 0.12287 0.13139 Eigenvalues --- 0.13639 0.14316 0.15991 0.16064 0.16135 Eigenvalues --- 0.19368 0.22186 0.27735 0.27964 0.28511 Eigenvalues --- 0.37111 0.37205 0.37223 0.37230 0.37230 Eigenvalues --- 0.37233 0.37252 0.37267 0.37353 0.43542 Eigenvalues --- 0.52247 0.58955 RFO step: Lambda=-9.40736498D-04 EMin= 1.58349844D-03 Quartic linear search produced a step of 0.74191. Iteration 1 RMS(Cart)= 0.04899747 RMS(Int)= 0.00930322 Iteration 2 RMS(Cart)= 0.00696120 RMS(Int)= 0.00238662 Iteration 3 RMS(Cart)= 0.00014138 RMS(Int)= 0.00238474 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00238474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 0.00049 0.00146 0.00070 0.00216 2.05734 R2 2.05043 0.00015 0.00091 -0.00008 0.00083 2.05126 R3 2.91650 0.00118 0.00050 0.00170 0.00252 2.91902 R4 2.86845 -0.00018 -0.00617 0.00141 -0.00400 2.86444 R5 2.04779 0.00003 0.00066 -0.00045 0.00021 2.04800 R6 2.05533 0.00016 0.00053 0.00043 0.00096 2.05629 R7 2.86099 -0.00142 -0.00322 -0.00380 -0.00518 2.85582 R8 2.03381 0.00017 0.00153 0.00029 0.00182 2.03563 R9 2.48784 0.00004 -0.00317 0.00235 -0.00095 2.48690 R10 2.03708 -0.00030 0.00052 -0.00132 -0.00080 2.03628 R11 2.48891 -0.00092 -0.00170 -0.00039 -0.00195 2.48695 R12 2.02780 0.00017 0.00104 -0.00003 0.00101 2.02881 R13 2.03182 -0.00013 0.00093 -0.00089 0.00004 2.03186 R14 5.15349 0.00211 0.10259 0.05147 0.15284 5.30633 R15 2.02240 0.00069 -0.00407 0.00320 -0.00184 2.02056 R16 2.03021 -0.00021 0.00079 -0.00044 0.00035 2.03055 A1 1.85667 -0.00005 -0.00595 -0.00061 -0.00652 1.85015 A2 1.90196 -0.00025 -0.00039 0.00430 0.00106 1.90303 A3 1.90381 0.00019 -0.00289 0.00607 0.00317 1.90697 A4 1.90234 -0.00036 0.00070 -0.01277 -0.00957 1.89276 A5 1.88664 -0.00003 -0.00093 -0.00461 -0.00592 1.88071 A6 2.00663 0.00047 0.00843 0.00697 0.01584 2.02247 A7 1.91860 -0.00039 0.00041 -0.00621 -0.00333 1.91527 A8 1.89093 -0.00095 -0.00530 -0.00781 -0.01130 1.87963 A9 1.98099 0.00048 0.00099 0.00677 -0.00001 1.98099 A10 1.87180 0.00048 0.00167 0.00238 0.00301 1.87481 A11 1.92898 -0.00016 -0.00008 -0.00336 -0.00074 1.92823 A12 1.86829 0.00055 0.00228 0.00834 0.01268 1.88097 A13 2.00938 -0.00116 -0.01486 -0.00359 -0.01795 1.99143 A14 2.19807 0.00092 0.02174 0.00670 0.02552 2.22359 A15 2.07555 0.00025 -0.00701 -0.00173 -0.00791 2.06763 A16 2.00177 0.00115 -0.00340 0.01226 0.00645 2.00822 A17 2.19719 -0.00197 0.00287 -0.01736 -0.01088 2.18630 A18 2.08240 0.00086 0.00328 0.00511 0.00592 2.08832 A19 2.12597 -0.00062 0.00033 -0.00106 0.00004 2.12601 A20 2.12699 0.00045 0.00915 -0.00192 0.00670 2.13369 A21 1.19776 0.00091 0.02808 0.00023 0.02520 1.22296 A22 2.02953 0.00022 -0.00982 0.00393 -0.00629 2.02324 A23 2.11194 -0.00182 -0.01988 -0.01661 -0.03436 2.07758 A24 1.47043 -0.00019 0.00417 -0.00786 -0.00379 1.46664 A25 2.13676 -0.00135 0.02109 -0.00096 0.01597 2.15273 A26 2.11168 0.00050 -0.00791 -0.00054 -0.00661 2.10508 A27 2.03454 0.00086 -0.01275 0.00083 -0.00982 2.02472 A28 2.58777 -0.00016 -0.05223 -0.01006 -0.06774 2.52003 D1 -2.97830 -0.00018 -0.00483 -0.02680 -0.03044 -3.00874 D2 1.26458 0.00001 -0.00400 -0.02171 -0.02580 1.23879 D3 -0.80793 -0.00033 -0.00388 -0.03104 -0.03400 -0.84193 D4 1.28546 0.00021 0.00210 -0.02143 -0.01809 1.26737 D5 -0.75484 0.00040 0.00292 -0.01635 -0.01345 -0.76829 D6 -2.82736 0.00006 0.00304 -0.02568 -0.02165 -2.84901 D7 -0.83535 0.00020 -0.00296 -0.01056 -0.01395 -0.84930 D8 -2.87565 0.00039 -0.00214 -0.00548 -0.00930 -2.88496 D9 1.33502 0.00005 -0.00202 -0.01481 -0.01750 1.31752 D10 -1.45279 0.00104 0.02164 0.12577 0.14945 -1.30334 D11 1.71003 0.00066 0.04292 0.04817 0.09246 1.80249 D12 0.55911 0.00107 0.01256 0.12575 0.14024 0.69936 D13 -2.56125 0.00068 0.03384 0.04816 0.08325 -2.47800 D14 2.68843 0.00090 0.01841 0.11046 0.13403 2.82246 D15 -0.43193 0.00051 0.03969 0.03287 0.07704 -0.35489 D16 0.84565 -0.00027 -0.02270 -0.01529 -0.03882 0.80683 D17 -2.36186 0.00055 0.01337 -0.01486 -0.00137 -2.36323 D18 3.01039 -0.00055 -0.02148 -0.02106 -0.04380 2.96659 D19 -0.19712 0.00027 0.01459 -0.02063 -0.00635 -0.20347 D20 -1.23983 0.00025 -0.01824 -0.01524 -0.03328 -1.27311 D21 1.83584 0.00107 0.01783 -0.01481 0.00416 1.84001 D22 -0.04067 0.00101 -0.00415 0.02092 0.02367 -0.01700 D23 3.12312 0.00030 -0.01994 0.05821 0.04183 -3.11824 D24 3.12288 0.00063 0.01785 -0.05933 -0.03542 3.08746 D25 0.00349 -0.00008 0.00205 -0.02204 -0.01726 -0.01378 D26 -3.03358 -0.00213 -0.04070 -0.02437 -0.06663 -3.10021 D27 0.06655 -0.00072 -0.05359 0.00423 -0.05003 0.01652 D28 1.25835 -0.00053 -0.03084 -0.00494 -0.03882 1.21953 D29 0.03933 -0.00127 -0.00350 -0.02373 -0.02761 0.01171 D30 3.13945 0.00013 -0.01640 0.00487 -0.01102 3.12844 D31 -1.95193 0.00033 0.00636 -0.00430 0.00020 -1.95174 D32 -0.34045 -0.00064 0.12989 0.06792 0.19652 -0.14393 D33 -2.35040 -0.00062 0.11224 0.06657 0.18004 -2.17035 D34 1.88544 -0.00040 0.12546 0.07009 0.19575 2.08119 D35 0.08475 -0.00124 -0.11870 -0.09805 -0.21344 -0.12869 D36 -3.07812 -0.00056 -0.10349 -0.13381 -0.23080 2.97426 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.244825 0.001800 NO RMS Displacement 0.051834 0.001200 NO Predicted change in Energy=-7.526021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.512878 -0.186594 -0.025774 2 1 0 -2.907375 -1.079089 -0.174373 3 1 0 -3.111584 0.563094 -0.700463 4 6 0 -3.327998 0.311921 1.424516 5 1 0 -4.024544 1.117305 1.626274 6 1 0 -2.323365 0.721570 1.507904 7 6 0 -4.939511 -0.473917 -0.449813 8 1 0 -5.081481 -0.514821 -1.516841 9 6 0 -3.468221 -0.780164 2.459655 10 1 0 -2.934564 -1.689823 2.238641 11 6 0 -4.148030 -0.680442 3.582097 12 1 0 -4.180083 -1.480495 4.297294 13 1 0 -4.685501 0.211408 3.850080 14 6 0 -5.973614 -0.707225 0.329979 15 1 0 -5.910798 -0.734234 1.397023 16 1 0 -6.939044 -0.920645 -0.090728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088697 0.000000 3 H 1.085483 1.736443 0.000000 4 C 1.544681 2.160620 2.150688 0.000000 5 H 2.165922 3.051973 2.560146 1.083756 0.000000 6 H 2.142865 2.532488 2.350167 1.088142 1.750608 7 C 1.515799 2.138148 2.116490 2.593766 2.771152 8 H 2.188956 2.616745 2.389323 3.522753 3.695961 9 C 2.555715 2.709614 3.452228 1.511233 2.145789 10 H 2.778799 2.489252 3.707466 2.196490 3.072950 11 C 3.696490 3.976080 4.578310 2.512448 2.659397 12 H 4.561607 4.666553 5.504136 3.491655 3.729223 13 H 4.068869 4.585121 4.827870 2.781416 2.490547 14 C 2.540245 3.129613 3.296473 3.039072 2.967856 15 H 2.841528 3.407163 3.730697 2.786764 2.653057 16 H 3.504521 4.035648 4.150025 4.105464 3.949133 6 7 8 9 10 6 H 0.000000 7 C 3.479376 0.000000 8 H 4.276090 1.077209 0.000000 9 C 2.114647 3.274673 4.299481 0.000000 10 H 2.592751 3.567356 4.482581 1.077552 0.000000 11 C 3.097954 4.114048 5.186322 1.316040 2.072734 12 H 4.009636 4.911715 5.962315 2.091441 2.415199 13 H 3.365373 4.361567 5.430290 2.097204 3.045849 14 C 4.093077 1.316008 2.060016 3.289048 3.720795 15 H 3.873155 2.102847 3.037518 2.664109 3.237196 16 H 5.153347 2.080058 2.376769 4.309385 4.696111 11 12 13 14 15 11 C 0.000000 12 H 1.073600 0.000000 13 H 1.075214 1.821533 0.000000 14 C 3.729577 4.422022 3.859304 0.000000 15 H 2.807987 3.458879 2.900531 1.069233 0.000000 16 H 4.619210 5.213447 4.678672 1.074522 1.818088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961205 -1.084315 -0.147598 2 1 0 0.871485 -1.406894 -1.183530 3 1 0 1.498120 -1.875184 0.366718 4 6 0 -0.450596 -0.971011 0.468858 5 1 0 -0.385035 -0.523826 1.453872 6 1 0 -0.838661 -1.979835 0.594287 7 6 0 1.812557 0.168297 -0.085881 8 1 0 2.865730 -0.008239 -0.227442 9 6 0 -1.425927 -0.205749 -0.395393 10 1 0 -1.424601 -0.479624 -1.437558 11 6 0 -2.263391 0.713637 0.035121 12 1 0 -2.959987 1.197430 -0.623146 13 1 0 -2.308574 1.010326 1.067603 14 6 0 1.400848 1.407290 0.079252 15 1 0 0.370652 1.676048 0.177862 16 1 0 2.102699 2.220903 0.085190 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6730574 2.4284696 1.8593714 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9224267712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688258054 A.U. after 11 cycles Convg = 0.3614D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644501 0.001531996 -0.000096073 2 1 -0.000752090 -0.000077645 -0.000455078 3 1 0.000154883 0.000750238 0.000119113 4 6 0.000189744 -0.000185108 0.000935671 5 1 -0.000077771 -0.000121909 0.000151027 6 1 -0.000172115 -0.000053220 -0.000329343 7 6 0.001503910 -0.003481771 -0.000485161 8 1 0.000113667 0.000839893 -0.000006076 9 6 0.000066023 -0.000496150 -0.000781468 10 1 -0.000275117 0.000143740 0.000354803 11 6 0.001130176 0.000449709 0.002897557 12 1 -0.000267690 -0.000444699 -0.000582787 13 1 -0.000161235 -0.000002109 -0.001172598 14 6 -0.002101231 -0.001367163 -0.000992017 15 1 0.001153690 0.001866832 0.000590592 16 1 0.000139656 0.000647367 -0.000148161 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481771 RMS 0.000984068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001348882 RMS 0.000507720 Search for a local minimum. Step number 11 out of a maximum of 90 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 10 11 DE= -8.34D-04 DEPred=-7.53D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 5.0332D+00 1.7594D+00 Trust test= 1.11D+00 RLast= 5.86D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00509 0.00977 0.01461 0.01648 Eigenvalues --- 0.01806 0.02257 0.02600 0.03487 0.04418 Eigenvalues --- 0.04852 0.05397 0.05540 0.05994 0.08701 Eigenvalues --- 0.09288 0.09774 0.10941 0.12498 0.13119 Eigenvalues --- 0.13495 0.14452 0.15881 0.16064 0.16121 Eigenvalues --- 0.19290 0.22280 0.27738 0.27919 0.28539 Eigenvalues --- 0.37113 0.37203 0.37224 0.37230 0.37232 Eigenvalues --- 0.37243 0.37256 0.37300 0.37355 0.43599 Eigenvalues --- 0.52351 0.59039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-8.06649108D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21172 -0.21172 Iteration 1 RMS(Cart)= 0.05446243 RMS(Int)= 0.00946985 Iteration 2 RMS(Cart)= 0.00652069 RMS(Int)= 0.00198676 Iteration 3 RMS(Cart)= 0.00014764 RMS(Int)= 0.00198462 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00198462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05734 -0.00029 0.00046 -0.00107 -0.00061 2.05673 R2 2.05126 0.00050 0.00018 0.00110 0.00128 2.05254 R3 2.91902 0.00060 0.00053 -0.00029 0.00118 2.92020 R4 2.86444 -0.00055 -0.00085 -0.00292 -0.00331 2.86113 R5 2.04800 -0.00001 0.00004 -0.00038 -0.00033 2.04767 R6 2.05629 -0.00020 0.00020 -0.00069 -0.00048 2.05581 R7 2.85582 0.00001 -0.00110 -0.00142 -0.00114 2.85468 R8 2.03563 -0.00004 0.00039 0.00009 0.00048 2.03611 R9 2.48690 0.00040 -0.00020 0.00035 -0.00039 2.48650 R10 2.03628 -0.00033 -0.00017 -0.00141 -0.00158 2.03469 R11 2.48695 0.00014 -0.00041 0.00053 0.00094 2.48789 R12 2.02881 -0.00005 0.00021 -0.00030 -0.00008 2.02873 R13 2.03186 -0.00021 0.00001 -0.00067 -0.00066 2.03120 R14 5.30633 0.00070 0.03236 0.08340 0.11459 5.42092 R15 2.02056 0.00135 -0.00039 0.00134 -0.00020 2.02036 R16 2.03055 -0.00020 0.00007 -0.00065 -0.00058 2.02997 A1 1.85015 0.00026 -0.00138 0.00195 0.00028 1.85043 A2 1.90303 0.00010 0.00023 0.00291 0.00252 1.90554 A3 1.90697 -0.00094 0.00067 -0.00998 -0.00883 1.89814 A4 1.89276 -0.00042 -0.00203 -0.00293 -0.00310 1.88967 A5 1.88071 0.00005 -0.00125 0.00088 0.00049 1.88121 A6 2.02247 0.00091 0.00335 0.00688 0.00806 2.03053 A7 1.91527 0.00000 -0.00071 -0.00063 -0.00002 1.91524 A8 1.87963 -0.00047 -0.00239 -0.00381 -0.00488 1.87476 A9 1.98099 0.00062 0.00000 0.00488 0.00017 1.98116 A10 1.87481 0.00014 0.00064 -0.00005 -0.00002 1.87479 A11 1.92823 -0.00040 -0.00016 -0.00456 -0.00344 1.92480 A12 1.88097 0.00009 0.00268 0.00403 0.00830 1.88927 A13 1.99143 -0.00001 -0.00380 -0.00352 -0.00529 1.98614 A14 2.22359 -0.00055 0.00540 0.00683 0.00707 2.23066 A15 2.06763 0.00059 -0.00168 -0.00159 -0.00129 2.06634 A16 2.00822 0.00073 0.00137 0.00947 0.00954 2.01776 A17 2.18630 -0.00077 -0.00230 -0.01211 -0.01195 2.17436 A18 2.08832 0.00004 0.00125 0.00270 0.00263 2.09095 A19 2.12601 0.00000 0.00001 0.00056 0.00068 2.12669 A20 2.13369 -0.00068 0.00142 -0.00665 -0.00554 2.12815 A21 1.22296 -0.00051 0.00534 -0.01396 -0.01237 1.21059 A22 2.02324 0.00070 -0.00133 0.00662 0.00509 2.02833 A23 2.07758 -0.00009 -0.00727 -0.00039 -0.00517 2.07241 A24 1.46664 -0.00047 -0.00080 -0.00892 -0.00929 1.45735 A25 2.15273 -0.00108 0.00338 0.00516 0.00202 2.15476 A26 2.10508 0.00030 -0.00140 -0.00281 -0.00110 2.10398 A27 2.02472 0.00081 -0.00208 -0.00145 -0.00036 2.02436 A28 2.52003 0.00126 -0.01434 -0.03289 -0.05418 2.46585 D1 -3.00874 0.00020 -0.00645 -0.04250 -0.04806 -3.05680 D2 1.23879 0.00030 -0.00546 -0.03997 -0.04529 1.19349 D3 -0.84193 0.00013 -0.00720 -0.04540 -0.05246 -0.89438 D4 1.26737 0.00006 -0.00383 -0.04477 -0.04806 1.21931 D5 -0.76829 0.00016 -0.00285 -0.04225 -0.04530 -0.81359 D6 -2.84901 -0.00001 -0.00458 -0.04767 -0.05246 -2.90146 D7 -0.84930 -0.00030 -0.00295 -0.04838 -0.05184 -0.90114 D8 -2.88496 -0.00020 -0.00197 -0.04585 -0.04908 -2.93403 D9 1.31752 -0.00037 -0.00371 -0.05128 -0.05624 1.26128 D10 -1.30334 -0.00001 0.03164 0.07520 0.10766 -1.19568 D11 1.80249 0.00099 0.01958 0.13320 0.15290 1.95540 D12 0.69936 -0.00016 0.02969 0.07283 0.10375 0.80310 D13 -2.47800 0.00084 0.01763 0.13084 0.14899 -2.32901 D14 2.82246 -0.00006 0.02838 0.07434 0.10556 2.92802 D15 -0.35489 0.00095 0.01631 0.13234 0.15080 -0.20409 D16 0.80683 -0.00014 -0.00822 -0.05176 -0.06024 0.74659 D17 -2.36323 -0.00011 -0.00029 -0.04896 -0.04842 -2.41165 D18 2.96659 0.00001 -0.00927 -0.05249 -0.06280 2.90380 D19 -0.20347 0.00004 -0.00134 -0.04970 -0.05097 -0.25444 D20 -1.27311 0.00000 -0.00705 -0.05271 -0.05988 -1.33300 D21 1.84001 0.00004 0.00088 -0.04991 -0.04805 1.79195 D22 -0.01700 0.00011 0.00501 -0.01956 -0.01075 -0.02774 D23 -3.11824 -0.00097 0.00886 -0.04750 -0.03632 3.12862 D24 3.08746 0.00114 -0.00750 0.04064 0.03625 3.12371 D25 -0.01378 0.00006 -0.00365 0.01271 0.01067 -0.00311 D26 -3.10021 -0.00054 -0.01411 -0.01902 -0.03477 -3.13497 D27 0.01652 0.00045 -0.01059 0.00795 -0.00302 0.01350 D28 1.21953 -0.00017 -0.00822 -0.01120 -0.02210 1.19743 D29 0.01171 -0.00050 -0.00585 -0.01601 -0.02239 -0.01068 D30 3.12844 0.00049 -0.00233 0.01096 0.00936 3.13780 D31 -1.95174 -0.00012 0.00004 -0.00819 -0.00972 -1.96146 D32 -0.14393 -0.00005 0.04161 0.17201 0.21230 0.06836 D33 -2.17035 0.00015 0.03812 0.17746 0.21615 -1.95421 D34 2.08119 -0.00037 0.04145 0.17494 0.21628 2.29748 D35 -0.12869 -0.00092 -0.04519 -0.18409 -0.22668 -0.35537 D36 2.97426 0.00011 -0.04887 -0.15739 -0.20219 2.77207 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.260035 0.001800 NO RMS Displacement 0.056523 0.001200 NO Predicted change in Energy=-3.291648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.513753 -0.167884 -0.024351 2 1 0 -2.865559 -1.023911 -0.202177 3 1 0 -3.160140 0.618297 -0.685121 4 6 0 -3.335940 0.309142 1.434687 5 1 0 -4.038637 1.106112 1.647290 6 1 0 -2.334820 0.725993 1.521249 7 6 0 -4.922478 -0.527959 -0.446460 8 1 0 -5.039152 -0.652426 -1.510330 9 6 0 -3.476746 -0.798443 2.452249 10 1 0 -2.991116 -1.725937 2.200791 11 6 0 -4.121851 -0.686261 3.594407 12 1 0 -4.189564 -1.501798 4.289271 13 1 0 -4.615654 0.224300 3.881406 14 6 0 -5.978670 -0.687998 0.321770 15 1 0 -5.951695 -0.599468 1.386884 16 1 0 -6.932818 -0.933909 -0.106092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088375 0.000000 3 H 1.086158 1.736911 0.000000 4 C 1.545303 2.162779 2.149435 0.000000 5 H 2.166322 3.055101 2.539658 1.083579 0.000000 6 H 2.139574 2.512777 2.358140 1.087887 1.750248 7 C 1.514047 2.129920 2.115820 2.599338 2.799135 8 H 2.183978 2.563937 2.413791 3.535346 3.750207 9 C 2.555880 2.733196 3.456947 1.510631 2.142665 10 H 2.766212 2.506563 3.721893 2.201673 3.069880 11 C 3.705928 4.013269 4.576147 2.504571 2.647789 12 H 4.565455 4.706854 5.504462 3.486665 3.715379 13 H 4.077122 4.614814 4.809046 2.762481 2.470185 14 C 2.542859 3.174715 3.265630 3.035934 2.956276 15 H 2.849809 3.497071 3.683603 2.769483 2.576161 16 H 3.504781 4.069390 4.120403 4.105693 3.951244 6 7 8 9 10 6 H 0.000000 7 C 3.484286 0.000000 8 H 4.289979 1.077462 0.000000 9 C 2.120062 3.250511 4.261979 0.000000 10 H 2.627634 3.489018 4.372562 1.076713 0.000000 11 C 3.079923 4.122459 5.186610 1.316537 2.074042 12 H 4.008126 4.890059 5.922720 2.092240 2.418319 13 H 3.320277 4.403460 5.478943 2.094183 3.044177 14 C 4.088491 1.315800 2.059259 3.287973 3.678792 15 H 3.854437 2.103700 3.037991 2.701846 3.270536 16 H 5.152194 2.078970 2.374256 4.302081 4.635303 11 12 13 14 15 11 C 0.000000 12 H 1.073556 0.000000 13 H 1.074863 1.824094 0.000000 14 C 3.762703 4.427667 3.919325 0.000000 15 H 2.868627 3.513283 2.947242 1.069127 0.000000 16 H 4.653661 5.212212 4.755085 1.074215 1.817534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961535 -1.089924 -0.123061 2 1 0 0.890459 -1.468438 -1.141018 3 1 0 1.498509 -1.846756 0.441389 4 6 0 -0.459247 -0.959960 0.470614 5 1 0 -0.405407 -0.503768 1.452008 6 1 0 -0.851215 -1.966444 0.600420 7 6 0 1.804741 0.167576 -0.129036 8 1 0 2.844129 -0.006982 -0.352922 9 6 0 -1.413457 -0.191001 -0.412670 10 1 0 -1.364687 -0.422737 -1.463018 11 6 0 -2.280477 0.699603 0.021344 12 1 0 -2.943313 1.217022 -0.646075 13 1 0 -2.360778 0.954513 1.062452 14 6 0 1.415150 1.401115 0.111651 15 1 0 0.402421 1.668114 0.326418 16 1 0 2.120412 2.211023 0.087282 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6941625 2.4137654 1.8596173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8956135909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688740467 A.U. after 11 cycles Convg = 0.3629D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000400490 0.000345689 0.000820023 2 1 0.000112673 0.000012193 0.000153278 3 1 -0.000080001 0.000409739 -0.000227017 4 6 0.000763583 -0.000746211 -0.001207190 5 1 -0.000025574 0.000223090 0.000154810 6 1 -0.000089198 -0.000013853 0.000003914 7 6 0.000379161 0.000401825 -0.000901613 8 1 0.000391568 -0.000611759 0.000089166 9 6 -0.001344594 0.000272272 0.000374512 10 1 0.000064839 0.000046148 0.000039941 11 6 -0.000140397 -0.001284647 0.000825488 12 1 0.000846329 0.000319207 0.000265206 13 1 -0.000213000 0.000049818 -0.000302402 14 6 -0.001903234 0.000055901 -0.000859799 15 1 0.001527637 0.000752630 0.000823474 16 1 0.000110698 -0.000232042 -0.000051792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903234 RMS 0.000628641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001390985 RMS 0.000366592 Search for a local minimum. Step number 12 out of a maximum of 90 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 11 12 DE= -4.82D-04 DEPred=-3.29D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 6.29D-01 DXNew= 5.0332D+00 1.8874D+00 Trust test= 1.47D+00 RLast= 6.29D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00507 0.00991 0.01464 0.01777 Eigenvalues --- 0.01825 0.02470 0.02653 0.03496 0.04455 Eigenvalues --- 0.05066 0.05297 0.05606 0.06207 0.09064 Eigenvalues --- 0.09373 0.09892 0.11331 0.12707 0.12968 Eigenvalues --- 0.13339 0.14439 0.15889 0.16070 0.16134 Eigenvalues --- 0.19506 0.22525 0.27619 0.28254 0.28569 Eigenvalues --- 0.37122 0.37213 0.37221 0.37226 0.37233 Eigenvalues --- 0.37238 0.37271 0.37296 0.37349 0.43300 Eigenvalues --- 0.52394 0.59042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.68202041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41343 -0.26735 -0.14609 Iteration 1 RMS(Cart)= 0.06787099 RMS(Int)= 0.02250281 Iteration 2 RMS(Cart)= 0.01868733 RMS(Int)= 0.00399992 Iteration 3 RMS(Cart)= 0.00071500 RMS(Int)= 0.00397578 Iteration 4 RMS(Cart)= 0.00000421 RMS(Int)= 0.00397578 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00397578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05673 0.00003 0.00006 -0.00081 -0.00075 2.05598 R2 2.05254 0.00041 0.00065 0.00134 0.00199 2.05453 R3 2.92020 -0.00055 0.00086 -0.00476 -0.00117 2.91903 R4 2.86113 -0.00016 -0.00195 -0.00049 -0.00139 2.85974 R5 2.04767 0.00021 -0.00011 0.00037 0.00026 2.04793 R6 2.05581 -0.00009 -0.00006 -0.00066 -0.00072 2.05508 R7 2.85468 0.00064 -0.00123 0.00325 0.00487 2.85955 R8 2.03611 -0.00006 0.00046 -0.00053 -0.00006 2.03605 R9 2.48650 0.00061 -0.00030 0.00093 -0.00077 2.48573 R10 2.03469 -0.00002 -0.00077 -0.00033 -0.00110 2.03359 R11 2.48789 -0.00014 0.00010 0.00126 0.00383 2.49172 R12 2.02873 -0.00012 0.00011 -0.00094 -0.00083 2.02790 R13 2.03120 0.00006 -0.00027 -0.00001 -0.00028 2.03092 R14 5.42092 0.00028 0.06970 0.06572 0.13254 5.55346 R15 2.02036 0.00139 -0.00035 0.00277 -0.00042 2.01993 R16 2.02997 -0.00002 -0.00019 0.00001 -0.00018 2.02980 A1 1.85043 0.00015 -0.00083 0.00251 0.00100 1.85143 A2 1.90554 -0.00041 0.00120 -0.00481 -0.00364 1.90190 A3 1.89814 -0.00003 -0.00319 -0.00407 -0.00618 1.89196 A4 1.88967 -0.00001 -0.00268 0.00578 0.00623 1.89590 A5 1.88121 -0.00025 -0.00066 0.00105 0.00273 1.88394 A6 2.03053 0.00053 0.00565 -0.00001 0.00009 2.03062 A7 1.91524 -0.00004 -0.00050 0.00259 0.00379 1.91904 A8 1.87476 -0.00024 -0.00367 0.00217 0.00065 1.87541 A9 1.98116 0.00067 0.00007 0.00111 -0.00566 1.97550 A10 1.87479 0.00003 0.00043 -0.00221 -0.00266 1.87213 A11 1.92480 -0.00030 -0.00153 -0.00187 -0.00194 1.92286 A12 1.88927 -0.00015 0.00528 -0.00194 0.00603 1.89530 A13 1.98614 0.00007 -0.00481 0.00266 0.00301 1.98915 A14 2.23066 -0.00064 0.00665 -0.00434 -0.00812 2.22254 A15 2.06634 0.00057 -0.00169 0.00172 0.00508 2.07143 A16 2.01776 -0.00030 0.00489 -0.00047 0.00217 2.01993 A17 2.17436 0.00059 -0.00653 0.00248 0.00035 2.17471 A18 2.09095 -0.00029 0.00195 -0.00222 -0.00255 2.08840 A19 2.12669 0.00020 0.00029 -0.00127 -0.00051 2.12618 A20 2.12815 -0.00035 -0.00131 -0.00429 -0.00637 2.12178 A21 1.21059 -0.00069 -0.00143 -0.02785 -0.03759 1.17300 A22 2.02833 0.00014 0.00119 0.00553 0.00650 2.03483 A23 2.07241 0.00088 -0.00716 0.02850 0.02639 2.09880 A24 1.45735 -0.00008 -0.00440 -0.00418 -0.00708 1.45026 A25 2.15476 -0.00069 0.00317 -0.00318 -0.01452 2.14023 A26 2.10398 0.00025 -0.00142 0.00165 0.00735 2.11133 A27 2.02436 0.00043 -0.00158 0.00133 0.00707 2.03143 A28 2.46585 0.00107 -0.03230 -0.02952 -0.07482 2.39103 D1 -3.05680 -0.00012 -0.02432 -0.03660 -0.05943 -3.11622 D2 1.19349 0.00000 -0.02249 -0.03655 -0.05864 1.13485 D3 -0.89438 -0.00006 -0.02665 -0.03627 -0.06316 -0.95755 D4 1.21931 -0.00008 -0.02251 -0.04015 -0.06202 1.15728 D5 -0.81359 0.00004 -0.02069 -0.04010 -0.06124 -0.87483 D6 -2.90146 -0.00001 -0.02485 -0.03982 -0.06576 -2.96722 D7 -0.90114 -0.00011 -0.02347 -0.04604 -0.07060 -0.97174 D8 -2.93403 0.00001 -0.02165 -0.04599 -0.06981 -3.00384 D9 1.26128 -0.00005 -0.02581 -0.04570 -0.07433 1.18694 D10 -1.19568 0.00015 0.06634 0.10015 0.16766 -1.02802 D11 1.95540 -0.00005 0.07672 0.09475 0.17075 2.12615 D12 0.80310 0.00018 0.06338 0.10157 0.16710 0.97020 D13 -2.32901 -0.00001 0.07376 0.09617 0.17020 -2.15881 D14 2.92802 0.00034 0.06322 0.10994 0.17749 3.10551 D15 -0.20409 0.00014 0.07360 0.10454 0.18058 -0.02351 D16 0.74659 0.00000 -0.03058 -0.03716 -0.06797 0.67862 D17 -2.41165 -0.00021 -0.02022 -0.05195 -0.07014 -2.48178 D18 2.90380 0.00021 -0.03236 -0.03439 -0.06859 2.83520 D19 -0.25444 0.00000 -0.02200 -0.04917 -0.07076 -0.32520 D20 -1.33300 -0.00001 -0.02962 -0.03924 -0.06937 -1.40236 D21 1.79195 -0.00022 -0.01926 -0.05403 -0.07154 1.72042 D22 -0.02774 -0.00030 -0.00098 -0.01252 -0.00724 -0.03498 D23 3.12862 0.00012 -0.00891 0.00389 -0.00003 3.12859 D24 3.12371 -0.00050 0.00981 -0.01814 -0.00400 3.11971 D25 -0.00311 -0.00008 0.00189 -0.00173 0.00320 0.00009 D26 -3.13497 0.00052 -0.02411 0.01741 -0.01008 3.13813 D27 0.01350 0.00032 -0.00856 0.02362 0.01450 0.02800 D28 1.19743 -0.00013 -0.01481 -0.00220 -0.02248 1.17495 D29 -0.01068 0.00030 -0.01329 0.00206 -0.01229 -0.02296 D30 3.13780 0.00010 0.00226 0.00827 0.01230 -3.13309 D31 -1.96146 -0.00035 -0.00399 -0.01755 -0.02469 -1.98614 D32 0.06836 0.00016 0.11648 0.13629 0.24939 0.31775 D33 -1.95421 0.00035 0.11566 0.15399 0.27100 -1.68321 D34 2.29748 0.00010 0.11802 0.14581 0.26353 2.56100 D35 -0.35537 0.00000 -0.12490 -0.14347 -0.26136 -0.61673 D36 2.77207 -0.00041 -0.11731 -0.15919 -0.26824 2.50383 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.382406 0.001800 NO RMS Displacement 0.076230 0.001200 NO Predicted change in Energy=-1.317697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.514915 -0.138741 -0.026914 2 1 0 -2.820971 -0.952636 -0.226209 3 1 0 -3.215348 0.678665 -0.678166 4 6 0 -3.349885 0.313861 1.440723 5 1 0 -4.052561 1.108106 1.664026 6 1 0 -2.350055 0.729115 1.543524 7 6 0 -4.901541 -0.580911 -0.441478 8 1 0 -4.981279 -0.854786 -1.480462 9 6 0 -3.507273 -0.816671 2.434162 10 1 0 -3.079944 -1.759639 2.140466 11 6 0 -4.100242 -0.706021 3.606660 12 1 0 -4.189780 -1.539721 4.276365 13 1 0 -4.543992 0.218655 3.927705 14 6 0 -5.976981 -0.646564 0.313088 15 1 0 -5.965285 -0.408623 1.355106 16 1 0 -6.918540 -0.966243 -0.093126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087980 0.000000 3 H 1.087209 1.738086 0.000000 4 C 1.544682 2.159265 2.154269 0.000000 5 H 2.168633 3.055562 2.524126 1.083717 0.000000 6 H 2.139241 2.486363 2.384783 1.087504 1.748337 7 C 1.513311 2.124451 2.117970 2.598256 2.829610 8 H 2.185348 2.499931 2.472582 3.544080 3.821423 9 C 2.552752 2.750830 3.465233 1.513207 2.143646 10 H 2.741176 2.513856 3.729390 2.204974 3.065443 11 C 3.723878 4.048238 4.589131 2.508879 2.658412 12 H 4.575631 4.742518 5.515264 3.490280 3.722114 13 H 4.101920 4.647120 4.815699 2.760441 2.481304 14 C 2.536781 3.216353 3.219540 3.015893 2.933819 15 H 2.826151 3.561351 3.588669 2.714706 2.460572 16 H 3.503400 4.099753 4.094097 4.089824 3.950234 6 7 8 9 10 6 H 0.000000 7 C 3.488049 0.000000 8 H 4.310056 1.077429 0.000000 9 C 2.126463 3.204508 4.183112 0.000000 10 H 2.661386 3.372544 4.188670 1.076129 0.000000 11 C 3.062564 4.128578 5.164994 1.318563 2.073847 12 H 4.000078 4.866617 5.851210 2.093401 2.417056 13 H 3.279977 4.456110 5.530983 2.092214 3.041596 14 C 4.069528 1.315391 2.061941 3.259961 3.601538 15 H 3.794712 2.094982 3.034432 2.715270 3.281346 16 H 5.140420 2.082815 2.385394 4.248093 4.511456 11 12 13 14 15 11 C 0.000000 12 H 1.073116 0.000000 13 H 1.074714 1.827270 0.000000 14 C 3.791213 4.438398 3.983406 0.000000 15 H 2.938762 3.600771 3.005299 1.068903 0.000000 16 H 4.658211 5.183383 4.817629 1.074122 1.821266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972561 -1.091589 -0.098795 2 1 0 0.913597 -1.524594 -1.095154 3 1 0 1.522773 -1.806407 0.508101 4 6 0 -0.455298 -0.953788 0.474157 5 1 0 -0.416992 -0.499781 1.457443 6 1 0 -0.855547 -1.957418 0.597417 7 6 0 1.790015 0.179481 -0.177922 8 1 0 2.790668 0.033912 -0.549883 9 6 0 -1.385615 -0.170574 -0.426332 10 1 0 -1.274986 -0.349776 -1.481653 11 6 0 -2.305100 0.673233 -0.000721 12 1 0 -2.939951 1.208477 -0.680468 13 1 0 -2.437071 0.880945 1.045438 14 6 0 1.413588 1.392764 0.163400 15 1 0 0.430404 1.611941 0.520980 16 1 0 2.086200 2.225547 0.075067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7178209 2.4068531 1.8695138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0356204179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688999928 A.U. after 12 cycles Convg = 0.7774D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181804 -0.000279755 0.000561586 2 1 0.000426232 0.000048984 0.000249090 3 1 0.000022481 0.000180000 0.000157739 4 6 -0.000148383 -0.001121255 -0.001291424 5 1 0.000000162 0.000330181 0.000151047 6 1 0.000056555 -0.000192100 0.000093871 7 6 0.000136042 0.000330931 -0.001160175 8 1 0.000342439 -0.000015215 0.000074400 9 6 -0.001198122 0.000939918 0.002918982 10 1 0.000361009 -0.000094391 -0.000266017 11 6 -0.000540068 -0.001016975 -0.003866503 12 1 0.001292790 0.000524396 0.000814173 13 1 0.000045211 0.000021363 0.000798852 14 6 -0.000726969 -0.000312747 -0.000550045 15 1 -0.000143774 0.000521527 0.001211394 16 1 0.000256200 0.000135137 0.000103030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003866503 RMS 0.000899235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002438503 RMS 0.000467103 Search for a local minimum. Step number 13 out of a maximum of 90 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 12 13 DE= -2.59D-04 DEPred=-1.32D-04 R= 1.97D+00 SS= 1.41D+00 RLast= 7.87D-01 DXNew= 5.0332D+00 2.3602D+00 Trust test= 1.97D+00 RLast= 7.87D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00505 0.01015 0.01481 0.01736 Eigenvalues --- 0.01840 0.02461 0.02768 0.03480 0.04386 Eigenvalues --- 0.04963 0.05358 0.05524 0.06172 0.08972 Eigenvalues --- 0.09434 0.09861 0.11585 0.12403 0.13105 Eigenvalues --- 0.13364 0.14698 0.15905 0.16083 0.16232 Eigenvalues --- 0.19446 0.22876 0.27537 0.28106 0.28599 Eigenvalues --- 0.37094 0.37207 0.37221 0.37232 0.37237 Eigenvalues --- 0.37244 0.37264 0.37339 0.37349 0.43181 Eigenvalues --- 0.53355 0.59016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.74741762D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98921 -0.19977 0.16652 0.04404 Iteration 1 RMS(Cart)= 0.00959803 RMS(Int)= 0.00171413 Iteration 2 RMS(Cart)= 0.00011274 RMS(Int)= 0.00171161 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00171161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05598 0.00019 0.00004 0.00028 0.00032 2.05631 R2 2.05453 0.00005 -0.00033 0.00035 0.00002 2.05455 R3 2.91903 -0.00081 -0.00035 -0.00282 -0.00429 2.91474 R4 2.85974 0.00005 0.00089 -0.00043 0.00002 2.85976 R5 2.04793 0.00027 0.00006 0.00061 0.00067 2.04860 R6 2.05508 -0.00001 0.00007 -0.00015 -0.00008 2.05500 R7 2.85955 -0.00023 0.00042 -0.00141 -0.00225 2.85730 R8 2.03605 -0.00009 -0.00018 -0.00024 -0.00042 2.03563 R9 2.48573 0.00096 0.00013 0.00178 0.00250 2.48823 R10 2.03359 0.00030 0.00038 0.00050 0.00088 2.03447 R11 2.49172 -0.00244 -0.00015 -0.00412 -0.00529 2.48643 R12 2.02790 -0.00001 -0.00002 -0.00009 -0.00011 2.02779 R13 2.03092 0.00024 0.00014 0.00048 0.00062 2.03153 R14 5.55346 0.00009 -0.03229 0.03134 0.00027 5.55373 R15 2.01993 0.00132 0.00013 0.00308 0.00440 2.02433 R16 2.02980 -0.00030 0.00011 -0.00089 -0.00078 2.02902 A1 1.85143 0.00009 0.00022 0.00072 0.00122 1.85265 A2 1.90190 -0.00037 -0.00054 -0.00079 -0.00128 1.90063 A3 1.89196 0.00032 0.00179 0.00235 0.00365 1.89561 A4 1.89590 -0.00024 0.00101 -0.00331 -0.00370 1.89220 A5 1.88394 -0.00005 0.00013 0.00032 -0.00055 1.88339 A6 2.03062 0.00026 -0.00240 0.00075 0.00072 2.03134 A7 1.91904 -0.00008 0.00011 0.00235 0.00169 1.92073 A8 1.87541 -0.00022 0.00152 -0.00174 -0.00117 1.87423 A9 1.97550 0.00077 0.00003 0.00165 0.00471 1.98021 A10 1.87213 0.00007 -0.00010 -0.00091 -0.00062 1.87151 A11 1.92286 -0.00016 0.00078 0.00060 0.00069 1.92355 A12 1.89530 -0.00043 -0.00237 -0.00222 -0.00576 1.88954 A13 1.98915 -0.00010 0.00187 -0.00077 -0.00108 1.98807 A14 2.22254 -0.00045 -0.00253 -0.00227 -0.00033 2.22221 A15 2.07143 0.00055 0.00057 0.00299 0.00142 2.07285 A16 2.01993 -0.00067 -0.00232 -0.00222 -0.00362 2.01631 A17 2.17471 0.00073 0.00299 0.00216 0.00327 2.17798 A18 2.08840 -0.00006 -0.00079 -0.00004 0.00012 2.08851 A19 2.12618 -0.00003 -0.00014 -0.00226 -0.00262 2.12356 A20 2.12178 0.00051 0.00094 0.00353 0.00480 2.12657 A21 1.17300 0.00013 0.00190 -0.00428 0.00122 1.17422 A22 2.03483 -0.00044 -0.00087 -0.00099 -0.00183 2.03300 A23 2.09880 0.00104 0.00232 0.01602 0.01615 2.11495 A24 1.45026 0.00017 0.00220 -0.00029 0.00126 1.45153 A25 2.14023 -0.00006 -0.00097 -0.00043 0.00474 2.14497 A26 2.11133 0.00002 0.00044 0.00030 -0.00228 2.10905 A27 2.03143 0.00003 0.00043 0.00022 -0.00246 2.02897 A28 2.39103 -0.00036 0.01520 -0.01670 0.00413 2.39516 D1 -3.11622 -0.00028 0.01210 -0.01383 -0.00239 -3.11862 D2 1.13485 -0.00020 0.01131 -0.01302 -0.00189 1.13296 D3 -0.95755 0.00001 0.01322 -0.01008 0.00322 -0.95432 D4 1.15728 -0.00006 0.01158 -0.01248 -0.00118 1.15610 D5 -0.87483 0.00002 0.01079 -0.01166 -0.00068 -0.87551 D6 -2.96722 0.00023 0.01271 -0.00872 0.00444 -2.96279 D7 -0.97174 0.00003 0.01229 -0.01080 0.00196 -0.96977 D8 -3.00384 0.00010 0.01150 -0.00998 0.00247 -3.00138 D9 1.18694 0.00032 0.01341 -0.00704 0.00758 1.19452 D10 -1.02802 -0.00004 -0.03106 0.01958 -0.01201 -1.04003 D11 2.12615 -0.00017 -0.03811 0.02487 -0.01296 2.11319 D12 0.97020 0.00020 -0.02982 0.02177 -0.00901 0.96120 D13 -2.15881 0.00007 -0.03687 0.02706 -0.00995 -2.16876 D14 3.10551 0.00002 -0.03004 0.01820 -0.01380 3.09170 D15 -0.02351 -0.00011 -0.03709 0.02348 -0.01475 -0.03826 D16 0.67862 -0.00006 0.01513 -0.00318 0.01205 0.69067 D17 -2.48178 -0.00023 0.01101 -0.00914 0.00101 -2.48077 D18 2.83520 0.00028 0.01589 0.00155 0.01823 2.85343 D19 -0.32520 0.00011 0.01178 -0.00442 0.00719 -0.31801 D20 -1.40236 0.00003 0.01482 -0.00051 0.01451 -1.38785 D21 1.72042 -0.00015 0.01071 -0.00648 0.00347 1.72389 D22 -0.03498 0.00007 0.00130 -0.00022 -0.00172 -0.03670 D23 3.12859 0.00016 0.00581 -0.00550 -0.00188 3.12671 D24 3.11971 -0.00006 -0.00603 0.00532 -0.00269 3.11703 D25 0.00009 0.00003 -0.00152 0.00003 -0.00285 -0.00275 D26 3.13813 0.00103 0.01036 0.01220 0.02402 -3.12103 D27 0.02800 -0.00026 0.00268 0.00147 0.00440 0.03241 D28 1.17495 -0.00028 0.00661 -0.00524 0.00367 1.17862 D29 -0.02296 0.00085 0.00606 0.00600 0.01252 -0.01044 D30 -3.13309 -0.00044 -0.00162 -0.00474 -0.00710 -3.14019 D31 -1.98614 -0.00047 0.00230 -0.01144 -0.00783 -1.99398 D32 0.31775 -0.00007 -0.05604 0.02774 -0.02704 0.29071 D33 -1.68321 0.00011 -0.05636 0.03543 -0.02144 -1.70465 D34 2.56100 0.00036 -0.05700 0.03422 -0.02273 2.53827 D35 -0.61673 0.00037 0.05995 -0.02778 0.02912 -0.58761 D36 2.50383 0.00029 0.05563 -0.02272 0.02927 2.53310 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.040229 0.001800 NO RMS Displacement 0.009616 0.001200 NO Predicted change in Energy=-4.573701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.515943 -0.142778 -0.026628 2 1 0 -2.823324 -0.958792 -0.222771 3 1 0 -3.210853 0.675181 -0.674632 4 6 0 -3.352704 0.309686 1.438863 5 1 0 -4.051524 1.108028 1.661384 6 1 0 -2.351049 0.720183 1.542542 7 6 0 -4.903915 -0.576010 -0.446135 8 1 0 -4.983425 -0.837211 -1.488165 9 6 0 -3.509480 -0.815112 2.437082 10 1 0 -3.070158 -1.755037 2.149690 11 6 0 -4.101531 -0.703646 3.606819 12 1 0 -4.168491 -1.532033 4.285603 13 1 0 -4.552690 0.217532 3.928688 14 6 0 -5.980090 -0.648179 0.309095 15 1 0 -5.971635 -0.425283 1.356843 16 1 0 -6.921779 -0.958682 -0.102806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088151 0.000000 3 H 1.087219 1.739030 0.000000 4 C 1.542412 2.156457 2.149551 0.000000 5 H 2.168120 3.054547 2.520129 1.084073 0.000000 6 H 2.136346 2.481598 2.378476 1.087460 1.748188 7 C 1.513322 2.127269 2.117581 2.596909 2.829169 8 H 2.184453 2.506400 2.468032 3.541486 3.817336 9 C 2.553810 2.750686 3.463079 1.512016 2.143359 10 H 2.744898 2.514658 3.728612 2.201860 3.065724 11 C 3.722825 4.045327 4.585334 2.507512 2.658831 12 H 4.577246 4.739569 5.512966 3.487315 3.724263 13 H 4.104777 4.648554 4.816692 2.765445 2.486930 14 C 2.537747 3.216291 3.222991 3.016130 2.938080 15 H 2.832706 3.562538 3.599976 2.721343 2.476008 16 H 3.503030 4.100210 4.094809 4.089474 3.952470 6 7 8 9 10 6 H 0.000000 7 C 3.485983 0.000000 8 H 4.305818 1.077207 0.000000 9 C 2.121155 3.211629 4.192919 0.000000 10 H 2.648105 3.389850 4.211530 1.076595 0.000000 11 C 3.058221 4.133588 5.172469 1.315763 2.071805 12 H 3.987475 4.883050 5.872248 2.089330 2.412092 13 H 3.285357 4.460062 5.535370 2.092732 3.042000 14 C 4.069858 1.316712 2.063787 3.264982 3.616715 15 H 3.802002 2.100828 3.039789 2.716816 3.288681 16 H 5.139779 2.082327 2.385621 4.256222 4.532428 11 12 13 14 15 11 C 0.000000 12 H 1.073060 0.000000 13 H 1.075041 1.826465 0.000000 14 C 3.795661 4.458218 3.986023 0.000000 15 H 2.938905 3.613012 3.006826 1.071229 0.000000 16 H 4.666922 5.212241 4.821723 1.073710 1.821501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970088 -1.091748 -0.099503 2 1 0 0.907542 -1.525070 -1.095692 3 1 0 1.515013 -1.809447 0.508782 4 6 0 -0.454748 -0.949569 0.473790 5 1 0 -0.415826 -0.497469 1.458323 6 1 0 -0.857584 -1.952304 0.595500 7 6 0 1.794279 0.175210 -0.174813 8 1 0 2.797845 0.022392 -0.535196 9 6 0 -1.389190 -0.169136 -0.422833 10 1 0 -1.288945 -0.361747 -1.477304 11 6 0 -2.305214 0.675109 0.000704 12 1 0 -2.955424 1.189460 -0.680564 13 1 0 -2.434999 0.894302 1.045128 14 6 0 1.418696 1.392834 0.156940 15 1 0 0.431005 1.623440 0.501642 16 1 0 2.097899 2.220241 0.073672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7318003 2.4014884 1.8660616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0206290331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689064293 A.U. after 10 cycles Convg = 0.4005D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220199 -0.000154851 0.000162130 2 1 0.000094736 0.000018605 -0.000079876 3 1 0.000057971 -0.000065925 -0.000160568 4 6 -0.000364950 -0.000149110 -0.000157081 5 1 0.000013610 0.000130989 -0.000013807 6 1 0.000136329 0.000100442 0.000022561 7 6 -0.000621829 0.000196058 0.000470782 8 1 0.000005536 -0.000020069 -0.000001549 9 6 0.000774643 0.000094369 -0.000426807 10 1 0.000111108 -0.000029758 -0.000073951 11 6 -0.001078897 -0.000592660 0.000228692 12 1 0.000362824 0.000288290 0.000620149 13 1 0.000034105 -0.000109213 0.000270344 14 6 0.000358597 0.000007801 -0.000229218 15 1 0.000409721 0.000357113 -0.000624574 16 1 -0.000073303 -0.000072081 -0.000007228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078897 RMS 0.000321525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000939666 RMS 0.000208465 Search for a local minimum. Step number 14 out of a maximum of 90 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 13 14 DE= -6.44D-05 DEPred=-4.57D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 8.14D-02 DXNew= 5.0332D+00 2.4411D-01 Trust test= 1.41D+00 RLast= 8.14D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00086 0.00515 0.01022 0.01508 0.01675 Eigenvalues --- 0.01843 0.02455 0.02584 0.03468 0.03958 Eigenvalues --- 0.04402 0.05099 0.05420 0.05827 0.08903 Eigenvalues --- 0.09399 0.09874 0.11313 0.12564 0.12715 Eigenvalues --- 0.13420 0.14308 0.15946 0.16070 0.16305 Eigenvalues --- 0.19451 0.22807 0.27876 0.27993 0.28614 Eigenvalues --- 0.37017 0.37193 0.37223 0.37234 0.37237 Eigenvalues --- 0.37254 0.37292 0.37342 0.37430 0.42960 Eigenvalues --- 0.57359 0.61893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.14901968D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13014 0.04003 -0.27589 0.10372 0.00200 Iteration 1 RMS(Cart)= 0.01143698 RMS(Int)= 0.00030162 Iteration 2 RMS(Cart)= 0.00021176 RMS(Int)= 0.00020040 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05631 0.00006 -0.00002 0.00019 0.00017 2.05647 R2 2.05455 0.00006 0.00020 0.00020 0.00040 2.05495 R3 2.91474 0.00009 -0.00089 -0.00014 -0.00116 2.91358 R4 2.85976 -0.00010 0.00012 -0.00096 -0.00088 2.85888 R5 2.04860 0.00008 0.00017 0.00033 0.00049 2.04909 R6 2.05500 0.00017 -0.00008 0.00043 0.00035 2.05535 R7 2.85730 0.00019 0.00067 0.00018 0.00071 2.85801 R8 2.03563 0.00001 -0.00012 -0.00008 -0.00020 2.03542 R9 2.48823 -0.00082 0.00024 -0.00117 -0.00087 2.48736 R10 2.03447 0.00009 0.00010 0.00040 0.00049 2.03496 R11 2.48643 0.00094 -0.00013 0.00096 0.00071 2.48714 R12 2.02779 0.00015 -0.00015 0.00043 0.00028 2.02807 R13 2.03153 -0.00003 0.00010 0.00001 0.00012 2.03165 R14 5.55373 0.00030 0.01017 0.02061 0.03092 5.58464 R15 2.02433 -0.00022 0.00052 -0.00088 -0.00022 2.02411 R16 2.02902 0.00009 -0.00007 -0.00003 -0.00010 2.02892 A1 1.85265 -0.00009 0.00031 -0.00099 -0.00064 1.85201 A2 1.90063 0.00005 -0.00105 0.00094 -0.00009 1.90053 A3 1.89561 0.00011 0.00035 0.00095 0.00124 1.89685 A4 1.89220 0.00011 0.00093 -0.00031 0.00044 1.89264 A5 1.88339 -0.00010 0.00035 -0.00021 0.00003 1.88342 A6 2.03134 -0.00009 -0.00078 -0.00048 -0.00097 2.03036 A7 1.92073 -0.00012 0.00088 0.00099 0.00175 1.92248 A8 1.87423 0.00005 0.00050 -0.00071 -0.00034 1.87390 A9 1.98021 0.00011 -0.00037 -0.00033 -0.00027 1.97993 A10 1.87151 -0.00002 -0.00054 -0.00094 -0.00143 1.87008 A11 1.92355 0.00008 0.00013 0.00144 0.00146 1.92500 A12 1.88954 -0.00011 -0.00063 -0.00059 -0.00137 1.88817 A13 1.98807 0.00000 0.00097 0.00076 0.00150 1.98958 A14 2.22221 -0.00001 -0.00222 -0.00201 -0.00369 2.21852 A15 2.07285 0.00001 0.00120 0.00121 0.00219 2.07503 A16 2.01631 -0.00010 -0.00112 -0.00176 -0.00273 2.01358 A17 2.17798 0.00003 0.00177 0.00218 0.00363 2.18161 A18 2.08851 0.00007 -0.00071 -0.00037 -0.00093 2.08758 A19 2.12356 0.00034 -0.00050 0.00075 0.00035 2.12391 A20 2.12657 -0.00001 0.00011 0.00226 0.00233 2.12891 A21 1.17422 -0.00029 -0.00498 -0.00121 -0.00576 1.16846 A22 2.03300 -0.00033 0.00034 -0.00293 -0.00263 2.03037 A23 2.11495 0.00063 0.00721 0.01229 0.01919 2.13415 A24 1.45153 0.00008 -0.00005 -0.00224 -0.00232 1.44921 A25 2.14497 -0.00002 -0.00210 -0.00149 -0.00288 2.14210 A26 2.10905 0.00003 0.00108 0.00105 0.00179 2.11084 A27 2.02897 -0.00001 0.00094 0.00052 0.00111 2.03008 A28 2.39516 0.00048 -0.00633 -0.00702 -0.01280 2.38236 D1 -3.11862 -0.00005 -0.00528 0.00191 -0.00346 -3.12207 D2 1.13296 0.00002 -0.00538 0.00291 -0.00249 1.13047 D3 -0.95432 0.00005 -0.00471 0.00432 -0.00039 -0.95471 D4 1.15610 -0.00003 -0.00559 0.00275 -0.00288 1.15322 D5 -0.87551 0.00004 -0.00569 0.00375 -0.00192 -0.87743 D6 -2.96279 0.00007 -0.00502 0.00516 0.00018 -2.96261 D7 -0.96977 0.00007 -0.00625 0.00361 -0.00259 -0.97236 D8 -3.00138 0.00014 -0.00635 0.00460 -0.00163 -3.00301 D9 1.19452 0.00017 -0.00568 0.00602 0.00047 1.19500 D10 -1.04003 0.00004 0.01529 0.00510 0.02032 -1.01971 D11 2.11319 0.00004 0.01102 0.00924 0.02029 2.13348 D12 0.96120 -0.00006 0.01601 0.00432 0.02021 0.98141 D13 -2.16876 -0.00006 0.01175 0.00846 0.02018 -2.14858 D14 3.09170 -0.00006 0.01698 0.00342 0.02015 3.11185 D15 -0.03826 -0.00005 0.01271 0.00756 0.02011 -0.01814 D16 0.69067 0.00007 -0.00355 -0.00382 -0.00735 0.68332 D17 -2.48077 0.00013 -0.00668 -0.00177 -0.00854 -2.48932 D18 2.85343 0.00006 -0.00257 -0.00165 -0.00413 2.84931 D19 -0.31801 0.00012 -0.00570 0.00040 -0.00532 -0.32333 D20 -1.38785 0.00001 -0.00352 -0.00233 -0.00583 -1.39368 D21 1.72389 0.00008 -0.00665 -0.00028 -0.00702 1.71686 D22 -0.03670 -0.00010 -0.00037 0.00226 0.00156 -0.03514 D23 3.12671 -0.00003 0.00351 -0.00295 0.00033 3.12704 D24 3.11703 -0.00009 -0.00479 0.00659 0.00153 3.11856 D25 -0.00275 -0.00002 -0.00092 0.00138 0.00030 -0.00245 D26 -3.12103 0.00027 0.00522 0.00256 0.00796 -3.11307 D27 0.03241 -0.00015 0.00346 -0.00548 -0.00197 0.03044 D28 1.17862 -0.00028 -0.00093 -0.01133 -0.01201 1.16661 D29 -0.01044 0.00033 0.00196 0.00467 0.00669 -0.00375 D30 -3.14019 -0.00008 0.00020 -0.00336 -0.00323 3.13976 D31 -1.99398 -0.00021 -0.00419 -0.00922 -0.01328 -2.00725 D32 0.29071 0.00013 0.01608 0.02380 0.04002 0.33073 D33 -1.70465 -0.00002 0.02011 0.02577 0.04597 -1.65868 D34 2.53827 0.00021 0.01863 0.02851 0.04715 2.58542 D35 -0.58761 -0.00009 -0.01629 -0.02021 -0.03680 -0.62441 D36 2.53310 -0.00015 -0.02000 -0.01521 -0.03561 2.49749 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.061774 0.001800 NO RMS Displacement 0.011492 0.001200 NO Predicted change in Energy=-2.375600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516750 -0.143147 -0.026751 2 1 0 -2.819032 -0.955325 -0.221224 3 1 0 -3.214401 0.676114 -0.674750 4 6 0 -3.359217 0.310268 1.438424 5 1 0 -4.060126 1.107344 1.660182 6 1 0 -2.358976 0.724089 1.544437 7 6 0 -4.901693 -0.582769 -0.447935 8 1 0 -4.975504 -0.863857 -1.485086 9 6 0 -3.512377 -0.815701 2.436456 10 1 0 -3.072585 -1.754228 2.144282 11 6 0 -4.098869 -0.709707 3.609919 12 1 0 -4.155375 -1.538883 4.288924 13 1 0 -4.548577 0.209073 3.940748 14 6 0 -5.980449 -0.638002 0.304235 15 1 0 -5.972753 -0.392593 1.346825 16 1 0 -6.921908 -0.954827 -0.103215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088238 0.000000 3 H 1.087431 1.738848 0.000000 4 C 1.541798 2.155912 2.149493 0.000000 5 H 2.169039 3.055258 2.520540 1.084334 0.000000 6 H 2.135690 2.479847 2.378833 1.087644 1.747625 7 C 1.512855 2.127833 2.117354 2.595206 2.829995 8 H 2.184978 2.501217 2.475811 3.540885 3.823122 9 C 2.553378 2.750180 3.463222 1.512392 2.144931 10 H 2.739754 2.509613 3.724731 2.200576 3.065646 11 C 3.726288 4.046723 4.589245 2.510542 2.665455 12 H 4.580499 4.740020 5.516313 3.489781 3.731202 13 H 4.114581 4.655015 4.827109 2.772444 2.499291 14 C 2.534609 3.220459 3.215017 3.009395 2.927877 15 H 2.825046 3.566707 3.582933 2.707946 2.450743 16 H 3.501395 4.104573 4.090505 4.082877 3.943591 6 7 8 9 10 6 H 0.000000 7 C 3.484657 0.000000 8 H 4.306484 1.077099 0.000000 9 C 2.120609 3.210011 4.185876 0.000000 10 H 2.647850 3.381943 4.193588 1.076855 0.000000 11 C 3.057648 4.138456 5.172169 1.316139 2.071804 12 H 3.985009 4.889680 5.870900 2.089994 2.412114 13 H 3.286625 4.473505 5.547353 2.094461 3.043090 14 C 4.063060 1.316254 2.064605 3.266393 3.617652 15 H 3.787534 2.098690 3.039131 2.723925 3.301660 16 H 5.133601 2.082913 2.388793 4.253727 4.528529 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.075102 1.825154 0.000000 14 C 3.804343 4.474397 3.999003 0.000000 15 H 2.955265 3.643183 3.019721 1.071111 0.000000 16 H 4.670867 5.223572 4.831253 1.073657 1.821982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970764 -1.090718 -0.097789 2 1 0 0.904852 -1.531555 -1.090553 3 1 0 1.517739 -1.804487 0.513651 4 6 0 -0.451649 -0.943900 0.478689 5 1 0 -0.411112 -0.487582 1.461497 6 1 0 -0.855067 -1.945814 0.606714 7 6 0 1.794068 0.175592 -0.183572 8 1 0 2.790387 0.025312 -0.564238 9 6 0 -1.388512 -0.169286 -0.421083 10 1 0 -1.284413 -0.366324 -1.474627 11 6 0 -2.310539 0.672705 -0.004982 12 1 0 -2.965300 1.175785 -0.690527 13 1 0 -2.448817 0.896061 1.037531 14 6 0 1.421858 1.389832 0.162267 15 1 0 0.440117 1.612519 0.528155 16 1 0 2.095680 2.220742 0.071216 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7465697 2.3949182 1.8658197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0175359914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689097296 A.U. after 10 cycles Convg = 0.5173D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033346 0.000042028 -0.000239871 2 1 -0.000063388 0.000012851 -0.000025180 3 1 0.000074139 -0.000100650 -0.000088029 4 6 -0.000205998 0.000217638 0.000480721 5 1 0.000039654 -0.000078096 -0.000070776 6 1 0.000061366 0.000061592 0.000006465 7 6 -0.000288042 0.000008773 0.000350067 8 1 -0.000058235 -0.000003659 -0.000027158 9 6 0.000568228 -0.000237922 -0.000320683 10 1 0.000035813 0.000054768 0.000091719 11 6 -0.000331608 -0.000228734 0.000264638 12 1 0.000137011 0.000126350 0.000244858 13 1 -0.000055193 -0.000046495 -0.000107157 14 6 -0.000000473 0.000036620 -0.000111122 15 1 0.000122490 0.000168117 -0.000446227 16 1 -0.000069110 -0.000033182 -0.000002266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568228 RMS 0.000190405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000378744 RMS 0.000120291 Search for a local minimum. Step number 15 out of a maximum of 90 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 13 14 15 DE= -3.30D-05 DEPred=-2.38D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0332D+00 3.4683D-01 Trust test= 1.39D+00 RLast= 1.16D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00454 0.00885 0.01350 0.01656 Eigenvalues --- 0.01839 0.02328 0.02470 0.03479 0.03784 Eigenvalues --- 0.04432 0.05085 0.05407 0.05869 0.08819 Eigenvalues --- 0.09350 0.09966 0.11012 0.12606 0.12666 Eigenvalues --- 0.13476 0.14611 0.15945 0.16113 0.16350 Eigenvalues --- 0.20202 0.22923 0.27930 0.28613 0.29612 Eigenvalues --- 0.37122 0.37208 0.37222 0.37237 0.37248 Eigenvalues --- 0.37264 0.37280 0.37390 0.37682 0.43084 Eigenvalues --- 0.57410 0.61318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.72499006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69361 -0.76873 0.00100 0.06357 0.01056 Iteration 1 RMS(Cart)= 0.00745400 RMS(Int)= 0.00024111 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00023859 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05647 -0.00005 0.00015 -0.00020 -0.00005 2.05643 R2 2.05495 0.00000 0.00012 0.00007 0.00018 2.05513 R3 2.91358 0.00038 -0.00041 0.00137 0.00079 2.91437 R4 2.85888 0.00017 -0.00048 0.00079 0.00027 2.85915 R5 2.04909 -0.00010 0.00028 -0.00038 -0.00010 2.04899 R6 2.05535 0.00008 0.00031 0.00008 0.00039 2.05574 R7 2.85801 0.00006 0.00031 -0.00019 -0.00003 2.85798 R8 2.03542 0.00003 -0.00011 0.00009 -0.00002 2.03540 R9 2.48736 -0.00033 -0.00073 0.00017 -0.00046 2.48690 R10 2.03496 -0.00006 0.00037 -0.00028 0.00009 2.03505 R11 2.48714 0.00033 0.00060 -0.00068 -0.00024 2.48690 R12 2.02807 0.00005 0.00026 -0.00002 0.00025 2.02831 R13 2.03165 -0.00005 0.00006 -0.00005 0.00001 2.03166 R14 5.58464 0.00026 0.01039 0.01000 0.02054 5.60519 R15 2.02411 -0.00022 -0.00045 -0.00004 -0.00032 2.02379 R16 2.02892 0.00007 0.00001 0.00004 0.00004 2.02896 A1 1.85201 -0.00006 -0.00062 -0.00029 -0.00086 1.85115 A2 1.90053 0.00002 0.00027 -0.00085 -0.00062 1.89991 A3 1.89685 0.00004 0.00114 -0.00117 -0.00008 1.89677 A4 1.89264 0.00012 0.00015 0.00095 0.00095 1.89359 A5 1.88342 -0.00005 -0.00014 0.00082 0.00050 1.88392 A6 2.03036 -0.00008 -0.00082 0.00050 0.00003 2.03040 A7 1.92248 -0.00012 0.00081 -0.00050 0.00021 1.92269 A8 1.87390 0.00010 -0.00014 0.00025 0.00000 1.87390 A9 1.97993 -0.00003 -0.00013 -0.00019 0.00004 1.97997 A10 1.87008 0.00000 -0.00075 0.00022 -0.00048 1.86960 A11 1.92500 0.00012 0.00114 0.00002 0.00111 1.92611 A12 1.88817 -0.00006 -0.00105 0.00024 -0.00098 1.88719 A13 1.98958 0.00000 0.00096 -0.00013 0.00049 1.99007 A14 2.21852 0.00010 -0.00201 0.00039 -0.00096 2.21756 A15 2.07503 -0.00011 0.00105 -0.00026 0.00047 2.07550 A16 2.01358 0.00017 -0.00189 0.00090 -0.00088 2.01270 A17 2.18161 -0.00024 0.00237 -0.00079 0.00137 2.18299 A18 2.08758 0.00008 -0.00049 -0.00014 -0.00053 2.08706 A19 2.12391 0.00014 0.00047 0.00004 0.00039 2.12431 A20 2.12891 -0.00010 0.00179 0.00017 0.00199 2.13090 A21 1.16846 0.00004 -0.00117 0.00214 0.00141 1.16987 A22 2.03037 -0.00005 -0.00222 -0.00020 -0.00241 2.02796 A23 2.13415 0.00024 0.01020 0.00488 0.01480 2.14895 A24 1.44921 -0.00019 -0.00108 -0.00481 -0.00596 1.44325 A25 2.14210 -0.00014 -0.00130 -0.00146 -0.00186 2.14024 A26 2.11084 0.00010 0.00088 0.00094 0.00138 2.11222 A27 2.03008 0.00005 0.00043 0.00049 0.00047 2.03054 A28 2.38236 0.00023 -0.00307 -0.00234 -0.00458 2.37778 D1 -3.12207 0.00005 0.00270 0.00565 0.00826 -3.11381 D2 1.13047 0.00006 0.00324 0.00551 0.00872 1.13919 D3 -0.95471 0.00008 0.00472 0.00515 0.00992 -0.94480 D4 1.15322 0.00004 0.00320 0.00593 0.00910 1.16232 D5 -0.87743 0.00005 0.00374 0.00579 0.00956 -0.86786 D6 -2.96261 0.00007 0.00522 0.00543 0.01076 -2.95185 D7 -0.97236 0.00007 0.00384 0.00376 0.00767 -0.96469 D8 -3.00301 0.00008 0.00438 0.00362 0.00814 -2.99487 D9 1.19500 0.00010 0.00586 0.00326 0.00933 1.20432 D10 -1.01971 0.00002 0.00143 0.00157 0.00296 -1.01676 D11 2.13348 0.00006 0.00077 0.00166 0.00252 2.13600 D12 0.98141 -0.00005 0.00122 0.00106 0.00217 0.98358 D13 -2.14858 -0.00001 0.00056 0.00115 0.00173 -2.14686 D14 3.11185 0.00001 0.00074 0.00329 0.00383 3.11568 D15 -0.01814 0.00005 0.00008 0.00338 0.00338 -0.01476 D16 0.68332 0.00012 -0.00033 0.00360 0.00329 0.68661 D17 -2.48932 0.00015 -0.00029 0.00245 0.00203 -2.48728 D18 2.84931 0.00002 0.00152 0.00282 0.00446 2.85376 D19 -0.32333 0.00006 0.00155 0.00167 0.00320 -0.32013 D20 -1.39368 0.00005 0.00064 0.00324 0.00392 -1.38976 D21 1.71686 0.00009 0.00068 0.00208 0.00267 1.71953 D22 -0.03514 -0.00004 0.00186 -0.00158 -0.00004 -0.03518 D23 3.12704 -0.00005 0.00075 0.00037 0.00083 3.12787 D24 3.11856 0.00000 0.00118 -0.00149 -0.00050 3.11806 D25 -0.00245 0.00000 0.00007 0.00046 0.00037 -0.00208 D26 -3.11307 0.00010 0.00483 0.00116 0.00618 -3.10689 D27 0.03044 -0.00001 -0.00274 -0.00070 -0.00340 0.02704 D28 1.16661 -0.00018 -0.00671 -0.00567 -0.01203 1.15458 D29 -0.00375 0.00014 0.00485 -0.00002 0.00488 0.00113 D30 3.13976 0.00003 -0.00272 -0.00188 -0.00470 3.13506 D31 -2.00725 -0.00014 -0.00669 -0.00686 -0.01333 -2.02058 D32 0.33073 0.00005 0.00906 0.00544 0.01474 0.34546 D33 -1.65868 -0.00009 0.01112 0.00522 0.01620 -1.64248 D34 2.58542 0.00004 0.01259 0.00768 0.02029 2.60571 D35 -0.62441 -0.00009 -0.00595 -0.00249 -0.00887 -0.63328 D36 2.49749 -0.00008 -0.00488 -0.00434 -0.00969 2.48780 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.025174 0.001800 NO RMS Displacement 0.007456 0.001200 NO Predicted change in Energy=-1.209872D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.517789 -0.146011 -0.026120 2 1 0 -2.821672 -0.960576 -0.216160 3 1 0 -3.210639 0.670095 -0.676001 4 6 0 -3.362994 0.310403 1.438857 5 1 0 -4.067821 1.104271 1.659433 6 1 0 -2.364842 0.729856 1.544533 7 6 0 -4.902754 -0.583405 -0.450047 8 1 0 -4.974146 -0.870264 -1.485775 9 6 0 -3.508644 -0.815231 2.438368 10 1 0 -3.059709 -1.750013 2.147915 11 6 0 -4.097160 -0.713862 3.611082 12 1 0 -4.142676 -1.541527 4.292956 13 1 0 -4.552845 0.201120 3.944279 14 6 0 -5.983541 -0.630713 0.299318 15 1 0 -5.975869 -0.379272 1.340296 16 1 0 -6.925489 -0.947025 -0.107463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088214 0.000000 3 H 1.087528 1.738344 0.000000 4 C 1.542217 2.155806 2.150632 0.000000 5 H 2.169523 3.055214 2.525376 1.084280 0.000000 6 H 2.136208 2.483202 2.376913 1.087850 1.747435 7 C 1.512996 2.127878 2.117917 2.595711 2.827591 8 H 2.185432 2.500645 2.477579 3.541647 3.822637 9 C 2.553750 2.745829 3.463279 1.512378 2.145672 10 H 2.740271 2.503742 3.722124 2.200013 3.066243 11 C 3.726575 4.041722 4.591333 2.511310 2.667471 12 H 4.581742 4.734414 5.518197 3.490476 3.733804 13 H 4.117755 4.653573 4.834092 2.775756 2.504286 14 C 2.533926 3.220550 3.214396 3.008574 2.920628 15 H 2.821995 3.565028 3.579542 2.704159 2.437908 16 H 3.501522 4.105279 4.091262 4.082107 3.936496 6 7 8 9 10 6 H 0.000000 7 C 3.484825 0.000000 8 H 4.307160 1.077087 0.000000 9 C 2.120029 3.215623 4.189228 0.000000 10 H 2.645120 3.392226 4.200326 1.076904 0.000000 11 C 3.058738 4.142315 5.174121 1.316011 2.071418 12 H 3.984181 4.898142 5.876706 2.090214 2.411946 13 H 3.290243 4.477501 5.550752 2.095493 3.043566 14 C 4.061613 1.316012 2.064660 3.276385 3.635786 15 H 3.783040 2.097278 3.038289 2.735510 3.321922 16 H 5.132302 2.083516 2.390267 4.263033 4.547062 11 12 13 14 15 11 C 0.000000 12 H 1.073337 0.000000 13 H 1.075110 1.823906 0.000000 14 C 3.812234 4.490825 4.003071 0.000000 15 H 2.966136 3.664646 3.023669 1.070942 0.000000 16 H 4.677755 5.240340 4.833662 1.073680 1.822122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968106 -1.090862 -0.097627 2 1 0 0.896231 -1.531815 -1.089899 3 1 0 1.515013 -1.807163 0.511079 4 6 0 -0.452032 -0.938130 0.484020 5 1 0 -0.407042 -0.474042 1.462928 6 1 0 -0.855644 -1.938830 0.622283 7 6 0 1.795959 0.172357 -0.187595 8 1 0 2.789135 0.019054 -0.575173 9 6 0 -1.392816 -0.171872 -0.418787 10 1 0 -1.295029 -0.381917 -1.470472 11 6 0 -2.311701 0.676132 -0.008390 12 1 0 -2.972872 1.168109 -0.696041 13 1 0 -2.448526 0.910855 1.031824 14 6 0 1.429774 1.387086 0.162015 15 1 0 0.450690 1.610411 0.534088 16 1 0 2.104307 2.217070 0.067564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7544710 2.3874227 1.8631453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9491691814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689113497 A.U. after 9 cycles Convg = 0.7572D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149819 0.000000600 -0.000213710 2 1 -0.000070095 -0.000027464 -0.000037707 3 1 -0.000047113 -0.000063684 0.000027412 4 6 -0.000059684 0.000348409 0.000339573 5 1 0.000014276 -0.000091940 -0.000019704 6 1 -0.000044053 -0.000000284 -0.000056241 7 6 -0.000050331 -0.000012439 0.000196807 8 1 -0.000035315 0.000030448 -0.000037342 9 6 0.000415989 -0.000320137 -0.000566244 10 1 -0.000014065 0.000052666 0.000091336 11 6 0.000115628 -0.000044954 0.000972970 12 1 -0.000053807 -0.000014844 -0.000043714 13 1 -0.000208836 0.000007308 -0.000450415 14 6 -0.000060018 -0.000045325 0.000055152 15 1 -0.000048940 0.000171164 -0.000232786 16 1 -0.000003456 0.000010475 -0.000025387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972970 RMS 0.000218808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000481113 RMS 0.000110982 Search for a local minimum. Step number 16 out of a maximum of 90 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 13 14 15 16 DE= -1.62D-05 DEPred=-1.21D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 5.0332D+00 1.6622D-01 Trust test= 1.34D+00 RLast= 5.54D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00369 0.00743 0.01265 0.01647 Eigenvalues --- 0.01836 0.02259 0.02468 0.03512 0.03767 Eigenvalues --- 0.04418 0.05124 0.05407 0.06225 0.08703 Eigenvalues --- 0.09308 0.09908 0.11253 0.12630 0.12813 Eigenvalues --- 0.13746 0.15644 0.16057 0.16319 0.16815 Eigenvalues --- 0.20323 0.22990 0.27812 0.28609 0.28711 Eigenvalues --- 0.37138 0.37220 0.37235 0.37244 0.37248 Eigenvalues --- 0.37266 0.37331 0.37424 0.37630 0.42992 Eigenvalues --- 0.57933 0.60559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.53271780D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61499 -0.54831 -0.15987 0.09838 -0.00519 Iteration 1 RMS(Cart)= 0.00738890 RMS(Int)= 0.00007932 Iteration 2 RMS(Cart)= 0.00005401 RMS(Int)= 0.00005269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05643 -0.00002 -0.00005 0.00008 0.00003 2.05646 R2 2.05513 -0.00008 0.00015 -0.00023 -0.00008 2.05505 R3 2.91437 0.00021 0.00080 0.00008 0.00091 2.91527 R4 2.85915 0.00007 0.00010 0.00008 0.00019 2.85933 R5 2.04899 -0.00008 -0.00009 -0.00007 -0.00016 2.04883 R6 2.05574 -0.00005 0.00027 -0.00024 0.00003 2.05577 R7 2.85798 0.00008 0.00027 0.00012 0.00043 2.85841 R8 2.03540 0.00003 0.00001 0.00005 0.00006 2.03546 R9 2.48690 -0.00007 -0.00058 0.00021 -0.00037 2.48653 R10 2.03505 -0.00008 0.00000 -0.00010 -0.00010 2.03496 R11 2.48690 0.00048 0.00041 0.00027 0.00071 2.48761 R12 2.02831 -0.00001 0.00018 -0.00011 0.00007 2.02838 R13 2.03166 -0.00004 -0.00004 -0.00003 -0.00007 2.03159 R14 5.60519 0.00014 0.01536 0.00702 0.02234 5.62752 R15 2.02379 -0.00015 -0.00062 0.00055 -0.00010 2.02369 R16 2.02896 0.00001 0.00009 -0.00014 -0.00005 2.02892 A1 1.85115 0.00000 -0.00068 0.00059 -0.00010 1.85105 A2 1.89991 0.00005 -0.00029 0.00041 0.00012 1.90003 A3 1.89677 0.00002 -0.00034 0.00037 0.00005 1.89682 A4 1.89359 0.00006 0.00099 -0.00061 0.00043 1.89402 A5 1.88392 -0.00004 0.00038 -0.00074 -0.00034 1.88358 A6 2.03040 -0.00008 -0.00011 0.00003 -0.00016 2.03024 A7 1.92269 -0.00004 0.00011 0.00040 0.00052 1.92321 A8 1.87390 0.00005 0.00009 -0.00051 -0.00039 1.87351 A9 1.97997 -0.00009 -0.00046 0.00004 -0.00049 1.97948 A10 1.86960 0.00000 -0.00035 0.00018 -0.00017 1.86942 A11 1.92611 0.00006 0.00070 -0.00007 0.00065 1.92677 A12 1.88719 0.00002 -0.00012 -0.00005 -0.00015 1.88704 A13 1.99007 -0.00003 0.00052 -0.00029 0.00030 1.99037 A14 2.21756 0.00010 -0.00085 0.00010 -0.00086 2.21670 A15 2.07550 -0.00008 0.00033 0.00018 0.00056 2.07606 A16 2.01270 0.00019 -0.00038 0.00041 0.00003 2.01273 A17 2.18299 -0.00026 0.00078 -0.00059 0.00021 2.18320 A18 2.08706 0.00007 -0.00041 0.00016 -0.00025 2.08680 A19 2.12431 0.00006 0.00051 -0.00011 0.00041 2.12471 A20 2.13090 -0.00024 0.00090 -0.00051 0.00035 2.13124 A21 1.16987 0.00008 0.00017 0.00150 0.00151 1.17138 A22 2.02796 0.00018 -0.00145 0.00064 -0.00077 2.02719 A23 2.14895 0.00002 0.00902 0.00331 0.01239 2.16134 A24 1.44325 -0.00039 -0.00397 -0.00584 -0.00973 1.43352 A25 2.14024 -0.00006 -0.00185 -0.00042 -0.00243 2.13781 A26 2.11222 0.00001 0.00122 0.00007 0.00136 2.11358 A27 2.03054 0.00005 0.00063 0.00038 0.00109 2.03163 A28 2.37778 0.00006 -0.00444 -0.00269 -0.00728 2.37050 D1 -3.11381 0.00007 0.00477 0.00209 0.00688 -3.10693 D2 1.13919 0.00006 0.00507 0.00195 0.00703 1.14622 D3 -0.94480 0.00006 0.00544 0.00234 0.00778 -0.93701 D4 1.16232 0.00001 0.00519 0.00151 0.00671 1.16903 D5 -0.86786 0.00000 0.00550 0.00137 0.00686 -0.86100 D6 -2.95185 0.00000 0.00587 0.00175 0.00761 -2.94424 D7 -0.96469 0.00008 0.00400 0.00294 0.00693 -0.95776 D8 -2.99487 0.00007 0.00430 0.00280 0.00709 -2.98779 D9 1.20432 0.00006 0.00468 0.00319 0.00784 1.21216 D10 -1.01676 0.00002 0.00516 0.00134 0.00653 -1.01023 D11 2.13600 0.00008 0.00499 0.00188 0.00686 2.14286 D12 0.98358 -0.00001 0.00439 0.00184 0.00626 0.98984 D13 -2.14686 0.00006 0.00422 0.00237 0.00659 -2.14026 D14 3.11568 -0.00001 0.00590 0.00047 0.00644 3.12212 D15 -0.01476 0.00005 0.00573 0.00101 0.00678 -0.00798 D16 0.68661 0.00008 0.00005 0.00199 0.00206 0.68867 D17 -2.48728 0.00011 0.00022 0.00137 0.00163 -2.48565 D18 2.85376 0.00001 0.00041 0.00249 0.00289 2.85666 D19 -0.32013 0.00004 0.00058 0.00187 0.00246 -0.31767 D20 -1.38976 0.00006 0.00031 0.00265 0.00296 -1.38681 D21 1.71953 0.00009 0.00048 0.00202 0.00252 1.72206 D22 -0.03518 0.00001 0.00020 0.00128 0.00157 -0.03360 D23 3.12787 -0.00007 0.00071 -0.00076 0.00003 3.12790 D24 3.11806 0.00008 0.00003 0.00183 0.00192 3.11998 D25 -0.00208 0.00000 0.00053 -0.00020 0.00038 -0.00170 D26 -3.10689 -0.00008 0.00204 0.00009 0.00209 -3.10481 D27 0.02704 0.00017 -0.00255 0.00190 -0.00065 0.02639 D28 1.15458 -0.00013 -0.00866 -0.00459 -0.01329 1.14129 D29 0.00113 -0.00004 0.00221 -0.00056 0.00164 0.00277 D30 3.13506 0.00020 -0.00238 0.00125 -0.00110 3.13397 D31 -2.02058 -0.00009 -0.00848 -0.00523 -0.01373 -2.03432 D32 0.34546 0.00002 0.01555 0.00453 0.02008 0.36554 D33 -1.64248 -0.00009 0.01643 0.00446 0.02088 -1.62160 D34 2.60571 -0.00005 0.01911 0.00697 0.02613 2.63184 D35 -0.63328 -0.00011 -0.01198 -0.00377 -0.01563 -0.64891 D36 2.48780 -0.00004 -0.01245 -0.00183 -0.01415 2.47365 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.033638 0.001800 NO RMS Displacement 0.007396 0.001200 NO Predicted change in Energy=-7.100328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.518564 -0.148517 -0.025382 2 1 0 -2.822783 -0.964017 -0.212705 3 1 0 -3.209733 0.665923 -0.676484 4 6 0 -3.366217 0.310565 1.439523 5 1 0 -4.075297 1.100610 1.659773 6 1 0 -2.370431 0.735897 1.544195 7 6 0 -4.903245 -0.585451 -0.451061 8 1 0 -4.971923 -0.880206 -1.484788 9 6 0 -3.504258 -0.815612 2.439848 10 1 0 -3.047610 -1.747000 2.150709 11 6 0 -4.094755 -0.718142 3.612316 12 1 0 -4.133080 -1.544993 4.295675 13 1 0 -4.557341 0.193450 3.945176 14 6 0 -5.986225 -0.623293 0.295324 15 1 0 -5.978598 -0.361472 1.333687 16 1 0 -6.928532 -0.939895 -0.110334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088229 0.000000 3 H 1.087484 1.738254 0.000000 4 C 1.542696 2.156325 2.151337 0.000000 5 H 2.170257 3.055757 2.529080 1.084193 0.000000 6 H 2.136344 2.486167 2.375024 1.087866 1.747267 7 C 1.513095 2.128015 2.117719 2.596076 2.825583 8 H 2.185746 2.498804 2.479754 3.542290 3.823066 9 C 2.553934 2.742712 3.463122 1.512607 2.146278 10 H 2.740860 2.499866 3.720416 2.200197 3.066927 11 C 3.726838 4.038459 4.592680 2.511979 2.668458 12 H 4.582501 4.730740 5.519338 3.491244 3.735042 13 H 4.118413 4.651494 4.837253 2.776831 2.505669 14 C 2.533302 3.222042 3.211759 3.007612 2.912939 15 H 2.818543 3.565608 3.572526 2.699513 2.422101 16 H 3.501625 4.107096 4.090066 4.081151 3.929108 6 7 8 9 10 6 H 0.000000 7 C 3.484559 0.000000 8 H 4.307468 1.077120 0.000000 9 C 2.120127 3.219859 4.190582 0.000000 10 H 2.644089 3.400262 4.203706 1.076853 0.000000 11 C 3.060172 4.145154 5.174569 1.316385 2.071559 12 H 3.984977 4.903610 5.878721 2.090816 2.412454 13 H 3.292649 4.478084 5.550597 2.095997 3.043804 14 C 4.059685 1.315815 2.064851 3.285746 3.652482 15 H 3.777221 2.095681 3.037480 2.748125 3.343337 16 H 5.130500 2.084110 2.391862 4.271361 4.563473 11 12 13 14 15 11 C 0.000000 12 H 1.073374 0.000000 13 H 1.075073 1.823467 0.000000 14 C 3.819567 4.504053 4.003773 0.000000 15 H 2.977957 3.685110 3.024530 1.070891 0.000000 16 H 4.683758 5.252962 4.832616 1.073656 1.822675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965610 -1.091121 -0.097000 2 1 0 0.889083 -1.534170 -1.088006 3 1 0 1.512844 -1.807455 0.511295 4 6 0 -0.452475 -0.932646 0.489374 5 1 0 -0.403782 -0.460176 1.463990 6 1 0 -0.855520 -1.932107 0.637980 7 6 0 1.796891 0.169545 -0.192636 8 1 0 2.786194 0.013766 -0.589121 9 6 0 -1.396621 -0.174690 -0.417306 10 1 0 -1.304308 -0.396325 -1.467053 11 6 0 -2.312847 0.679131 -0.011855 12 1 0 -2.977945 1.163321 -0.701301 13 1 0 -2.445361 0.925016 1.026298 14 6 0 1.437002 1.384389 0.162335 15 1 0 0.461694 1.606767 0.544603 16 1 0 2.111736 2.213709 0.063846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7600220 2.3809997 1.8612230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8867282076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689123623 A.U. after 9 cycles Convg = 0.7390D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079127 0.000070176 -0.000145602 2 1 -0.000089534 0.000007715 0.000003815 3 1 -0.000018549 -0.000004302 0.000039411 4 6 0.000092179 0.000132288 0.000153417 5 1 0.000004317 -0.000078306 -0.000009658 6 1 -0.000051729 -0.000022103 -0.000026871 7 6 0.000107328 -0.000123651 0.000008591 8 1 -0.000022023 0.000011869 -0.000005192 9 6 0.000030778 -0.000139382 -0.000164394 10 1 0.000000319 0.000040828 0.000060535 11 6 0.000467738 -0.000010957 0.000662037 12 1 -0.000103620 -0.000077992 -0.000166764 13 1 -0.000253219 0.000047340 -0.000531577 14 6 0.000006013 0.000099882 0.000216646 15 1 -0.000281661 0.000018739 -0.000081418 16 1 0.000032535 0.000027856 -0.000012975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662037 RMS 0.000169456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000448826 RMS 0.000095188 Search for a local minimum. Step number 17 out of a maximum of 90 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 13 14 15 16 17 DE= -1.01D-05 DEPred=-7.10D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 6.27D-02 DXNew= 5.0332D+00 1.8800D-01 Trust test= 1.43D+00 RLast= 6.27D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00290 0.00661 0.01226 0.01642 Eigenvalues --- 0.01835 0.02246 0.02475 0.03501 0.03767 Eigenvalues --- 0.04452 0.05103 0.05395 0.06245 0.08220 Eigenvalues --- 0.09317 0.09812 0.11221 0.12605 0.12929 Eigenvalues --- 0.13843 0.15688 0.16081 0.16208 0.17023 Eigenvalues --- 0.19536 0.22906 0.27633 0.28252 0.28625 Eigenvalues --- 0.37064 0.37204 0.37228 0.37235 0.37246 Eigenvalues --- 0.37251 0.37333 0.37393 0.37584 0.43227 Eigenvalues --- 0.57560 0.63188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.10140018D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13933 -1.13082 -0.45646 0.48620 -0.03825 Iteration 1 RMS(Cart)= 0.00764934 RMS(Int)= 0.00007174 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00006327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006327 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05646 -0.00006 -0.00003 -0.00015 -0.00018 2.05628 R2 2.05505 -0.00003 -0.00027 0.00017 -0.00010 2.05495 R3 2.91527 0.00004 0.00139 -0.00030 0.00105 2.91633 R4 2.85933 0.00004 0.00061 -0.00020 0.00039 2.85972 R5 2.04883 -0.00006 -0.00038 0.00009 -0.00029 2.04854 R6 2.05577 -0.00006 -0.00012 0.00005 -0.00007 2.05570 R7 2.85841 0.00000 0.00009 0.00013 0.00017 2.85858 R8 2.03546 0.00000 0.00014 -0.00006 0.00009 2.03555 R9 2.48653 0.00014 0.00006 -0.00029 -0.00022 2.48631 R10 2.03496 -0.00005 -0.00030 0.00009 -0.00021 2.03475 R11 2.48761 0.00003 0.00028 0.00016 0.00041 2.48802 R12 2.02838 -0.00004 -0.00005 0.00002 -0.00003 2.02836 R13 2.03159 -0.00002 -0.00011 -0.00003 -0.00014 2.03146 R14 5.62752 0.00002 0.01179 0.00468 0.01653 5.64405 R15 2.02369 -0.00016 0.00015 -0.00016 0.00004 2.02373 R16 2.02892 -0.00003 -0.00004 -0.00004 -0.00008 2.02884 A1 1.85105 0.00001 0.00021 -0.00011 0.00011 1.85116 A2 1.90003 0.00001 0.00012 -0.00028 -0.00015 1.89988 A3 1.89682 0.00000 -0.00035 -0.00022 -0.00059 1.89623 A4 1.89402 0.00003 0.00016 0.00000 0.00011 1.89412 A5 1.88358 0.00001 -0.00042 -0.00005 -0.00050 1.88308 A6 2.03024 -0.00006 0.00028 0.00060 0.00096 2.03120 A7 1.92321 -0.00004 -0.00013 -0.00007 -0.00021 1.92300 A8 1.87351 0.00005 -0.00034 0.00006 -0.00032 1.87319 A9 1.97948 -0.00005 -0.00025 0.00067 0.00051 1.98000 A10 1.86942 0.00001 0.00041 -0.00031 0.00012 1.86954 A11 1.92677 0.00003 0.00013 -0.00012 -0.00001 1.92675 A12 1.88704 0.00001 0.00021 -0.00029 -0.00011 1.88693 A13 1.99037 -0.00002 -0.00037 -0.00008 -0.00052 1.98984 A14 2.21670 0.00007 0.00065 0.00022 0.00100 2.21770 A15 2.07606 -0.00006 -0.00028 -0.00015 -0.00049 2.07557 A16 2.01273 0.00010 0.00111 -0.00059 0.00055 2.01327 A17 2.18320 -0.00012 -0.00125 0.00062 -0.00068 2.18252 A18 2.08680 0.00003 0.00013 -0.00004 0.00011 2.08691 A19 2.12471 -0.00002 0.00021 0.00025 0.00040 2.12511 A20 2.13124 -0.00025 -0.00045 -0.00073 -0.00113 2.13011 A21 1.17138 0.00016 0.00436 0.00190 0.00639 1.17778 A22 2.02719 0.00027 0.00021 0.00050 0.00075 2.02794 A23 2.16134 -0.00010 0.00626 0.00214 0.00832 2.16966 A24 1.43352 -0.00045 -0.01005 -0.00503 -0.01514 1.41838 A25 2.13781 0.00006 -0.00131 0.00067 -0.00043 2.13738 A26 2.11358 -0.00005 0.00067 -0.00045 0.00012 2.11370 A27 2.03163 -0.00001 0.00066 -0.00025 0.00030 2.03194 A28 2.37050 -0.00017 -0.00244 -0.00259 -0.00484 2.36566 D1 -3.10693 0.00007 0.00937 -0.00055 0.00879 -3.09813 D2 1.14622 0.00004 0.00913 -0.00018 0.00895 1.15517 D3 -0.93701 0.00003 0.00925 -0.00026 0.00899 -0.92802 D4 1.16903 0.00003 0.00897 -0.00028 0.00868 1.17771 D5 -0.86100 0.00001 0.00873 0.00009 0.00883 -0.85217 D6 -2.94424 -0.00001 0.00885 0.00001 0.00887 -2.93536 D7 -0.95776 0.00003 0.00920 -0.00063 0.00858 -0.94917 D8 -2.98779 0.00001 0.00897 -0.00026 0.00874 -2.97905 D9 1.21216 0.00000 0.00909 -0.00034 0.00878 1.22094 D10 -1.01023 0.00000 -0.00210 0.00302 0.00089 -1.00933 D11 2.14286 0.00005 -0.00174 0.00391 0.00217 2.14503 D12 0.98984 0.00002 -0.00225 0.00275 0.00047 0.99030 D13 -2.14026 0.00007 -0.00189 0.00364 0.00174 -2.13852 D14 3.12212 0.00003 -0.00218 0.00313 0.00088 3.12299 D15 -0.00798 0.00008 -0.00182 0.00402 0.00215 -0.00583 D16 0.68867 0.00008 0.00613 0.00381 0.00994 0.69861 D17 -2.48565 0.00009 0.00574 0.00330 0.00900 -2.47665 D18 2.85666 0.00001 0.00588 0.00412 0.01002 2.86668 D19 -0.31767 0.00002 0.00549 0.00362 0.00909 -0.30858 D20 -1.38681 0.00004 0.00657 0.00352 0.01009 -1.37671 D21 1.72206 0.00005 0.00618 0.00301 0.00916 1.73122 D22 -0.03360 0.00002 0.00103 -0.00227 -0.00135 -0.03496 D23 3.12790 -0.00003 -0.00018 -0.00041 -0.00067 3.12723 D24 3.11998 0.00007 0.00140 -0.00135 -0.00002 3.11996 D25 -0.00170 0.00002 0.00019 0.00052 0.00066 -0.00104 D26 -3.10481 -0.00011 -0.00021 0.00002 -0.00013 -3.10494 D27 0.02639 0.00022 0.00028 0.00145 0.00172 0.02810 D28 1.14129 -0.00008 -0.00972 -0.00338 -0.01301 1.12828 D29 0.00277 -0.00010 -0.00060 -0.00051 -0.00109 0.00168 D30 3.13397 0.00023 -0.00011 0.00091 0.00075 3.13472 D31 -2.03432 -0.00006 -0.01011 -0.00391 -0.01398 -2.04829 D32 0.36554 0.00000 0.00405 0.00280 0.00694 0.37249 D33 -1.62160 -0.00008 0.00252 0.00181 0.00423 -1.61738 D34 2.63184 -0.00009 0.00795 0.00425 0.01223 2.64407 D35 -0.64891 -0.00003 -0.00028 -0.00038 -0.00079 -0.64970 D36 2.47365 0.00002 0.00087 -0.00217 -0.00144 2.47221 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.038343 0.001800 NO RMS Displacement 0.007650 0.001200 NO Predicted change in Energy=-3.451268D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519708 -0.151484 -0.024272 2 1 0 -2.826518 -0.969513 -0.209627 3 1 0 -3.208079 0.660690 -0.676779 4 6 0 -3.366460 0.309936 1.440390 5 1 0 -4.079048 1.096455 1.661187 6 1 0 -2.372653 0.740485 1.542114 7 6 0 -4.905250 -0.585276 -0.451094 8 1 0 -4.972694 -0.882209 -1.484325 9 6 0 -3.496229 -0.815576 2.442702 10 1 0 -3.027320 -1.742284 2.158599 11 6 0 -4.093222 -0.721292 3.612381 12 1 0 -4.125933 -1.546385 4.298132 13 1 0 -4.568290 0.186109 3.938818 14 6 0 -5.990365 -0.617210 0.292256 15 1 0 -5.984172 -0.352997 1.330045 16 1 0 -6.932651 -0.931601 -0.115054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088136 0.000000 3 H 1.087431 1.738212 0.000000 4 C 1.543253 2.156637 2.151864 0.000000 5 H 2.170481 3.055651 2.532700 1.084042 0.000000 6 H 2.136565 2.489715 2.372296 1.087829 1.747191 7 C 1.513300 2.127691 2.117488 2.597497 2.823572 8 H 2.185607 2.497708 2.479220 3.543325 3.822036 9 C 2.554903 2.739901 3.463171 1.512695 2.146231 10 H 2.745545 2.499198 3.721065 2.200556 3.067897 11 C 3.725432 4.034092 4.592412 2.511804 2.666752 12 H 4.582187 4.726643 5.519364 3.491334 3.733668 13 H 4.113341 4.645301 4.835198 2.775224 2.501137 14 C 2.534015 3.222721 3.211413 3.010430 2.909253 15 H 2.819284 3.566716 3.572338 2.702605 2.416622 16 H 3.502143 4.107397 4.089421 4.083937 3.925697 6 7 8 9 10 6 H 0.000000 7 C 3.484905 0.000000 8 H 4.307282 1.077165 0.000000 9 C 2.120096 3.226830 4.195942 0.000000 10 H 2.640603 3.416984 4.218424 1.076744 0.000000 11 C 3.063194 4.146048 5.174532 1.316602 2.071727 12 H 3.987405 4.907771 5.881747 2.091227 2.413075 13 H 3.297324 4.469888 5.542141 2.095483 3.043430 14 C 4.061196 1.315699 2.064490 3.299163 3.678133 15 H 3.779384 2.095348 3.037076 2.764389 3.370400 16 H 5.131828 2.084040 2.391396 4.285391 4.591112 11 12 13 14 15 11 C 0.000000 12 H 1.073360 0.000000 13 H 1.075001 1.823820 0.000000 14 C 3.825338 4.515143 3.995627 0.000000 15 H 2.986703 3.699564 3.016795 1.070912 0.000000 16 H 4.690454 5.266103 4.824247 1.073614 1.822829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961729 -1.091955 -0.096400 2 1 0 0.880972 -1.535329 -1.086824 3 1 0 1.508342 -1.809561 0.510857 4 6 0 -0.454778 -0.928432 0.493851 5 1 0 -0.402430 -0.447554 1.463986 6 1 0 -0.856817 -1.926698 0.652602 7 6 0 1.797961 0.165382 -0.195879 8 1 0 2.785123 0.004704 -0.595852 9 6 0 -1.402932 -0.178727 -0.415651 10 1 0 -1.321760 -0.416115 -1.462759 11 6 0 -2.311307 0.685478 -0.013848 12 1 0 -2.980286 1.163749 -0.703648 13 1 0 -2.431231 0.946823 1.021983 14 6 0 1.446038 1.382060 0.160363 15 1 0 0.473186 1.609329 0.546057 16 1 0 2.124629 2.207821 0.058976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7584413 2.3754824 1.8583598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7975094766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689134966 A.U. after 9 cycles Convg = 0.8637D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003988 -0.000033789 0.000040077 2 1 -0.000006908 0.000007923 -0.000015278 3 1 -0.000011771 0.000033962 0.000044834 4 6 0.000061992 -0.000051879 -0.000093633 5 1 -0.000021826 0.000007274 0.000024089 6 1 -0.000033395 -0.000027749 -0.000009037 7 6 0.000216185 -0.000037075 -0.000130518 8 1 0.000010790 0.000004033 0.000008580 9 6 -0.000185230 0.000048207 0.000054935 10 1 0.000026370 -0.000008402 -0.000013102 11 6 0.000464406 -0.000051258 0.000223171 12 1 -0.000082604 -0.000053301 -0.000155245 13 1 -0.000235963 0.000053236 -0.000379968 14 6 0.000115533 0.000044572 0.000421954 15 1 -0.000324552 0.000031458 -0.000027086 16 1 0.000010961 0.000032787 0.000006228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464406 RMS 0.000139729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000350738 RMS 0.000093300 Search for a local minimum. Step number 18 out of a maximum of 90 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 13 14 15 16 17 18 DE= -1.13D-05 DEPred=-3.45D-06 R= 3.29D+00 SS= 1.41D+00 RLast= 4.99D-02 DXNew= 5.0332D+00 1.4985D-01 Trust test= 3.29D+00 RLast= 4.99D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00093 0.00242 0.00592 0.01217 0.01652 Eigenvalues --- 0.01841 0.02236 0.02478 0.03487 0.03708 Eigenvalues --- 0.04353 0.04888 0.05259 0.05563 0.07384 Eigenvalues --- 0.09361 0.09763 0.11246 0.11654 0.12819 Eigenvalues --- 0.13822 0.13953 0.15969 0.16092 0.16532 Eigenvalues --- 0.20099 0.23071 0.28129 0.28615 0.29443 Eigenvalues --- 0.37032 0.37198 0.37230 0.37238 0.37247 Eigenvalues --- 0.37253 0.37325 0.37504 0.37605 0.43888 Eigenvalues --- 0.58066 0.67666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.95209947D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14442 -1.04701 -0.53221 0.56734 -0.13254 Iteration 1 RMS(Cart)= 0.00893632 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00006643 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002515 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05628 -0.00001 -0.00016 -0.00003 -0.00019 2.05609 R2 2.05495 0.00000 -0.00015 0.00012 -0.00003 2.05492 R3 2.91633 -0.00016 0.00079 -0.00048 0.00033 2.91665 R4 2.85972 -0.00007 0.00023 0.00001 0.00024 2.85996 R5 2.04854 0.00002 -0.00023 0.00013 -0.00011 2.04843 R6 2.05570 -0.00004 -0.00020 0.00007 -0.00013 2.05556 R7 2.85858 -0.00007 0.00034 -0.00038 -0.00002 2.85856 R8 2.03555 -0.00001 0.00009 -0.00003 0.00005 2.03560 R9 2.48631 0.00027 -0.00020 0.00042 0.00021 2.48652 R10 2.03475 0.00002 -0.00022 0.00013 -0.00009 2.03466 R11 2.48802 -0.00016 0.00074 -0.00053 0.00022 2.48824 R12 2.02836 -0.00006 -0.00009 -0.00013 -0.00022 2.02814 R13 2.03146 0.00003 -0.00015 0.00007 -0.00009 2.03137 R14 5.64405 -0.00014 0.01626 0.00172 0.01795 5.66200 R15 2.02373 -0.00022 0.00015 -0.00017 -0.00003 2.02370 R16 2.02884 -0.00002 -0.00013 0.00016 0.00003 2.02887 A1 1.85116 0.00000 0.00041 -0.00020 0.00020 1.85136 A2 1.89988 0.00002 0.00010 0.00006 0.00016 1.90004 A3 1.89623 0.00003 -0.00047 0.00017 -0.00030 1.89593 A4 1.89412 0.00000 -0.00019 0.00009 -0.00008 1.89404 A5 1.88308 0.00003 -0.00082 0.00022 -0.00059 1.88249 A6 2.03120 -0.00008 0.00094 -0.00033 0.00057 2.03177 A7 1.92300 0.00002 -0.00006 0.00034 0.00028 1.92328 A8 1.87319 0.00002 -0.00045 0.00050 0.00006 1.87325 A9 1.98000 -0.00005 0.00048 -0.00063 -0.00016 1.97983 A10 1.86954 0.00000 0.00014 -0.00013 0.00001 1.86956 A11 1.92675 0.00001 -0.00024 0.00021 -0.00003 1.92673 A12 1.88693 0.00001 0.00010 -0.00027 -0.00016 1.88677 A13 1.98984 -0.00003 -0.00059 0.00019 -0.00037 1.98947 A14 2.21770 0.00003 0.00099 -0.00007 0.00087 2.21857 A15 2.07557 -0.00001 -0.00042 -0.00012 -0.00051 2.07506 A16 2.01327 -0.00002 0.00065 -0.00014 0.00051 2.01378 A17 2.18252 0.00001 -0.00088 0.00002 -0.00087 2.18164 A18 2.08691 0.00001 0.00021 0.00011 0.00033 2.08724 A19 2.12511 -0.00003 0.00037 -0.00004 0.00031 2.12542 A20 2.13011 -0.00017 -0.00182 -0.00025 -0.00209 2.12802 A21 1.17778 0.00016 0.00609 0.00186 0.00787 1.18564 A22 2.02794 0.00020 0.00148 0.00030 0.00181 2.02974 A23 2.16966 -0.00010 0.00684 0.00261 0.00946 2.17913 A24 1.41838 -0.00035 -0.01600 -0.00448 -0.02044 1.39793 A25 2.13738 0.00017 -0.00031 0.00054 0.00017 2.13755 A26 2.11370 -0.00008 -0.00009 0.00003 -0.00003 2.11367 A27 2.03194 -0.00009 0.00040 -0.00056 -0.00013 2.03181 A28 2.36566 -0.00031 -0.00595 -0.00421 -0.01023 2.35543 D1 -3.09813 0.00002 0.00668 0.00036 0.00705 -3.09109 D2 1.15517 0.00000 0.00680 0.00005 0.00685 1.16202 D3 -0.92802 0.00001 0.00668 0.00043 0.00711 -0.92091 D4 1.17771 0.00001 0.00625 0.00052 0.00677 1.18448 D5 -0.85217 -0.00001 0.00636 0.00021 0.00657 -0.84560 D6 -2.93536 0.00000 0.00624 0.00059 0.00683 -2.92853 D7 -0.94917 0.00002 0.00682 0.00039 0.00720 -0.94197 D8 -2.97905 0.00000 0.00693 0.00008 0.00701 -2.97205 D9 1.22094 0.00001 0.00682 0.00046 0.00727 1.22820 D10 -1.00933 0.00001 0.00307 0.00339 0.00647 -1.00287 D11 2.14503 0.00003 0.00475 0.00323 0.00797 2.15300 D12 0.99030 0.00004 0.00288 0.00335 0.00625 0.99655 D13 -2.13852 0.00006 0.00456 0.00319 0.00775 -2.13077 D14 3.12299 0.00002 0.00264 0.00341 0.00608 3.12907 D15 -0.00583 0.00004 0.00432 0.00325 0.00758 0.00175 D16 0.69861 0.00003 0.00917 0.00201 0.01118 0.70979 D17 -2.47665 0.00002 0.00844 0.00157 0.01003 -2.46662 D18 2.86668 0.00002 0.00927 0.00215 0.01141 2.87809 D19 -0.30858 0.00001 0.00854 0.00172 0.01026 -0.29832 D20 -1.37671 0.00003 0.00936 0.00196 0.01132 -1.36539 D21 1.73122 0.00002 0.00864 0.00153 0.01017 1.74139 D22 -0.03496 0.00004 -0.00117 0.00056 -0.00056 -0.03552 D23 3.12723 -0.00001 -0.00108 -0.00060 -0.00164 3.12559 D24 3.11996 0.00006 0.00058 0.00040 0.00100 3.12097 D25 -0.00104 0.00001 0.00067 -0.00077 -0.00007 -0.00111 D26 -3.10494 -0.00008 -0.00158 0.00036 -0.00123 -3.10616 D27 0.02810 0.00018 0.00312 0.00081 0.00392 0.03203 D28 1.12828 -0.00004 -0.01255 -0.00363 -0.01620 1.11208 D29 0.00168 -0.00009 -0.00232 -0.00009 -0.00242 -0.00074 D30 3.13472 0.00018 0.00237 0.00036 0.00273 3.13745 D31 -2.04829 -0.00005 -0.01330 -0.00409 -0.01739 -2.06568 D32 0.37249 0.00002 0.00880 0.00652 0.01535 0.38784 D33 -1.61738 -0.00005 0.00592 0.00591 0.01180 -1.60558 D34 2.64407 -0.00004 0.01397 0.00820 0.02221 2.66628 D35 -0.64970 0.00000 -0.00344 -0.00538 -0.00875 -0.65844 D36 2.47221 0.00005 -0.00353 -0.00426 -0.00772 2.46449 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.041671 0.001800 NO RMS Displacement 0.008944 0.001200 NO Predicted change in Energy=-5.820304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520572 -0.154196 -0.022842 2 1 0 -2.828562 -0.973335 -0.207114 3 1 0 -3.208353 0.656616 -0.676736 4 6 0 -3.366380 0.309583 1.441158 5 1 0 -4.082577 1.092408 1.663122 6 1 0 -2.374698 0.745441 1.540213 7 6 0 -4.906616 -0.587006 -0.449480 8 1 0 -4.972403 -0.891073 -1.480770 9 6 0 -3.487604 -0.815771 2.444699 10 1 0 -3.005269 -1.737020 2.165553 11 6 0 -4.091999 -0.725727 3.611039 12 1 0 -4.119800 -1.549587 4.298304 13 1 0 -4.581917 0.176626 3.929262 14 6 0 -5.994375 -0.609338 0.290543 15 1 0 -5.990876 -0.336991 1.326222 16 1 0 -6.936591 -0.922780 -0.117702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088037 0.000000 3 H 1.087417 1.738254 0.000000 4 C 1.543425 2.156833 2.151948 0.000000 5 H 2.170794 3.055754 2.535571 1.083984 0.000000 6 H 2.136707 2.492657 2.370176 1.087757 1.747096 7 C 1.513427 2.127511 2.117153 2.598214 2.821801 8 H 2.185487 2.494999 2.480662 3.543804 3.822309 9 C 2.554903 2.737020 3.462552 1.512684 2.146160 10 H 2.749535 2.498797 3.721471 2.200848 3.068989 11 C 3.722669 4.029376 4.590939 2.511329 2.664598 12 H 4.580229 4.722092 5.518070 3.491052 3.731716 13 H 4.105487 4.637486 4.830351 2.772340 2.494672 14 C 2.534771 3.225296 3.209391 3.012423 2.904287 15 H 2.820600 3.571594 3.569528 2.705411 2.407963 16 H 3.502700 4.109314 4.087392 4.085973 3.921443 6 7 8 9 10 6 H 0.000000 7 C 3.484954 0.000000 8 H 4.307271 1.077192 0.000000 9 C 2.119914 3.231440 4.197572 0.000000 10 H 2.636529 3.431625 4.228582 1.076694 0.000000 11 C 3.066232 4.143750 5.170006 1.316719 2.071986 12 H 3.989938 4.907861 5.878628 2.091414 2.413698 13 H 3.301957 4.456675 5.528192 2.094350 3.042784 14 C 4.061916 1.315809 2.064304 3.311632 3.704333 15 H 3.780766 2.095530 3.037021 2.783270 3.402705 16 H 5.132496 2.084136 2.391024 4.298007 4.618607 11 12 13 14 15 11 C 0.000000 12 H 1.073244 0.000000 13 H 1.074955 1.824707 0.000000 14 C 3.828613 4.523301 3.981590 0.000000 15 H 2.996204 3.715452 3.004129 1.070895 0.000000 16 H 4.694043 5.275254 4.809481 1.073630 1.822757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957494 -1.093060 -0.095154 2 1 0 0.872681 -1.539145 -1.083910 3 1 0 1.504269 -1.809988 0.512732 4 6 0 -0.456885 -0.924227 0.499143 5 1 0 -0.401153 -0.434224 1.464447 6 1 0 -0.858165 -1.920937 0.668729 7 6 0 1.797318 0.161496 -0.201206 8 1 0 2.780509 -0.002886 -0.609442 9 6 0 -1.408616 -0.183410 -0.413879 10 1 0 -1.339183 -0.438261 -1.457671 11 6 0 -2.308150 0.692354 -0.016859 12 1 0 -2.980104 1.165015 -0.707454 13 1 0 -2.412729 0.971412 1.015961 14 6 0 1.454166 1.379504 0.159431 15 1 0 0.485992 1.610965 0.554247 16 1 0 2.135918 2.202107 0.053510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7528125 2.3727201 1.8572617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7423137187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689143730 A.U. after 10 cycles Convg = 0.4186D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104829 -0.000015270 0.000066775 2 1 0.000049735 0.000008602 -0.000011195 3 1 0.000010811 0.000035863 0.000010393 4 6 0.000044695 -0.000239608 -0.000183174 5 1 -0.000013078 0.000040492 0.000015657 6 1 0.000004374 -0.000011709 -0.000013719 7 6 0.000075518 -0.000017916 -0.000067989 8 1 0.000029045 -0.000003289 0.000019961 9 6 -0.000252692 0.000199009 0.000274443 10 1 0.000047237 -0.000016108 -0.000064022 11 6 0.000227403 -0.000084423 -0.000374407 12 1 -0.000041864 -0.000006503 -0.000024851 13 1 -0.000144535 0.000021389 -0.000067395 14 6 0.000326174 0.000086048 0.000337165 15 1 -0.000294100 -0.000004106 0.000049218 16 1 0.000036107 0.000007531 0.000033141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374407 RMS 0.000133751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000353136 RMS 0.000087273 Search for a local minimum. Step number 19 out of a maximum of 90 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 13 14 15 16 17 18 19 DE= -8.76D-06 DEPred=-5.82D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 5.0332D+00 1.9067D-01 Trust test= 1.51D+00 RLast= 6.36D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00213 0.00550 0.01236 0.01670 Eigenvalues --- 0.01841 0.02275 0.02485 0.03442 0.03722 Eigenvalues --- 0.03867 0.04563 0.05171 0.05456 0.07095 Eigenvalues --- 0.09354 0.09692 0.10872 0.11223 0.12782 Eigenvalues --- 0.13722 0.14149 0.15981 0.16108 0.16543 Eigenvalues --- 0.20495 0.23609 0.28100 0.28651 0.30361 Eigenvalues --- 0.37100 0.37199 0.37238 0.37242 0.37247 Eigenvalues --- 0.37261 0.37319 0.37539 0.37736 0.43771 Eigenvalues --- 0.58714 0.67357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.30177560D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74251 -0.91861 -0.20010 0.48921 -0.11300 Iteration 1 RMS(Cart)= 0.00553314 RMS(Int)= 0.00002525 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05609 0.00003 -0.00012 0.00008 -0.00005 2.05605 R2 2.05492 0.00002 0.00005 0.00000 0.00005 2.05497 R3 2.91665 -0.00021 -0.00019 0.00000 -0.00020 2.91645 R4 2.85996 -0.00014 0.00007 -0.00017 -0.00011 2.85986 R5 2.04843 0.00004 0.00002 -0.00002 0.00000 2.04843 R6 2.05556 0.00000 -0.00006 0.00000 -0.00006 2.05550 R7 2.85856 -0.00009 -0.00021 0.00005 -0.00017 2.85839 R8 2.03560 -0.00002 0.00000 -0.00001 -0.00001 2.03559 R9 2.48652 0.00010 0.00028 -0.00024 0.00004 2.48656 R10 2.03466 0.00005 0.00001 0.00001 0.00002 2.03468 R11 2.48824 -0.00025 -0.00020 0.00017 -0.00003 2.48821 R12 2.02814 -0.00001 -0.00016 0.00006 -0.00010 2.02804 R13 2.03137 0.00006 -0.00001 0.00004 0.00003 2.03140 R14 5.66200 -0.00024 0.00434 -0.00200 0.00235 5.66436 R15 2.02370 -0.00020 -0.00003 0.00010 0.00007 2.02376 R16 2.02887 -0.00005 0.00006 -0.00007 -0.00002 2.02885 A1 1.85136 -0.00002 0.00007 -0.00002 0.00005 1.85142 A2 1.90004 0.00001 0.00003 0.00003 0.00007 1.90011 A3 1.89593 0.00005 -0.00015 0.00011 -0.00004 1.89589 A4 1.89404 0.00002 -0.00013 0.00011 -0.00003 1.89401 A5 1.88249 0.00005 -0.00016 -0.00021 -0.00037 1.88212 A6 2.03177 -0.00011 0.00032 -0.00003 0.00030 2.03207 A7 1.92328 0.00001 0.00008 0.00002 0.00010 1.92337 A8 1.87325 -0.00001 0.00025 -0.00023 0.00001 1.87326 A9 1.97983 -0.00001 -0.00002 -0.00011 -0.00013 1.97970 A10 1.86956 0.00000 0.00000 -0.00008 -0.00008 1.86947 A11 1.92673 -0.00001 -0.00014 0.00004 -0.00010 1.92663 A12 1.88677 0.00002 -0.00015 0.00036 0.00021 1.88698 A13 1.98947 -0.00004 -0.00024 -0.00014 -0.00038 1.98908 A14 2.21857 0.00003 0.00068 0.00022 0.00091 2.21948 A15 2.07506 0.00001 -0.00045 -0.00008 -0.00054 2.07452 A16 2.01378 -0.00014 0.00017 -0.00040 -0.00023 2.01355 A17 2.18164 0.00015 -0.00045 0.00042 -0.00004 2.18161 A18 2.08724 -0.00001 0.00026 0.00000 0.00026 2.08751 A19 2.12542 -0.00001 0.00005 0.00015 0.00019 2.12561 A20 2.12802 -0.00001 -0.00126 0.00037 -0.00088 2.12714 A21 1.18564 0.00011 0.00431 0.00246 0.00678 1.19242 A22 2.02974 0.00002 0.00123 -0.00051 0.00069 2.03043 A23 2.17913 -0.00005 0.00257 0.00131 0.00388 2.18300 A24 1.39793 -0.00013 -0.00952 -0.00322 -0.01277 1.38516 A25 2.13755 0.00027 0.00091 0.00071 0.00162 2.13918 A26 2.11367 -0.00012 -0.00040 -0.00039 -0.00080 2.11287 A27 2.03181 -0.00015 -0.00050 -0.00032 -0.00083 2.03098 A28 2.35543 -0.00035 -0.00452 -0.00263 -0.00714 2.34830 D1 -3.09109 -0.00001 0.00203 -0.00075 0.00128 -3.08981 D2 1.16202 -0.00001 0.00185 -0.00053 0.00132 1.16334 D3 -0.92091 -0.00002 0.00189 -0.00076 0.00113 -0.91979 D4 1.18448 0.00000 0.00200 -0.00080 0.00120 1.18568 D5 -0.84560 0.00000 0.00182 -0.00058 0.00124 -0.84436 D6 -2.92853 -0.00001 0.00186 -0.00081 0.00104 -2.92749 D7 -0.94197 -0.00001 0.00209 -0.00059 0.00150 -0.94047 D8 -2.97205 -0.00001 0.00192 -0.00037 0.00154 -2.97051 D9 1.22820 -0.00002 0.00196 -0.00060 0.00135 1.22955 D10 -1.00287 0.00000 0.00252 0.00211 0.00463 -0.99823 D11 2.15300 0.00000 0.00324 0.00251 0.00574 2.15874 D12 0.99655 0.00004 0.00245 0.00204 0.00448 1.00103 D13 -2.13077 0.00003 0.00316 0.00243 0.00559 -2.12518 D14 3.12907 0.00003 0.00237 0.00200 0.00435 3.13343 D15 0.00175 0.00002 0.00308 0.00239 0.00546 0.00722 D16 0.70979 0.00001 0.00615 0.00321 0.00935 0.71914 D17 -2.46662 0.00001 0.00548 0.00375 0.00923 -2.45739 D18 2.87809 0.00001 0.00612 0.00319 0.00931 2.88740 D19 -0.29832 0.00001 0.00546 0.00373 0.00918 -0.28914 D20 -1.36539 0.00001 0.00596 0.00332 0.00928 -1.35612 D21 1.74139 0.00001 0.00529 0.00386 0.00915 1.75053 D22 -0.03552 0.00003 -0.00078 0.00001 -0.00079 -0.03631 D23 3.12559 0.00003 -0.00101 0.00031 -0.00072 3.12487 D24 3.12097 0.00002 -0.00003 0.00042 0.00037 3.12134 D25 -0.00111 0.00002 -0.00027 0.00072 0.00044 -0.00067 D26 -3.10616 -0.00002 -0.00097 -0.00046 -0.00144 -3.10760 D27 0.03203 0.00007 0.00247 -0.00060 0.00187 0.03390 D28 1.11208 -0.00002 -0.00609 -0.00319 -0.00930 1.10279 D29 -0.00074 -0.00002 -0.00167 0.00009 -0.00158 -0.00232 D30 3.13745 0.00006 0.00178 -0.00004 0.00173 3.13918 D31 -2.06568 -0.00002 -0.00679 -0.00264 -0.00944 -2.07512 D32 0.38784 0.00002 0.00429 0.00451 0.00880 0.39663 D33 -1.60558 -0.00003 0.00199 0.00307 0.00508 -1.60050 D34 2.66628 0.00004 0.00680 0.00574 0.01251 2.67880 D35 -0.65844 0.00005 -0.00148 -0.00320 -0.00470 -0.66315 D36 2.46449 0.00004 -0.00125 -0.00349 -0.00477 2.45972 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.025331 0.001800 NO RMS Displacement 0.005537 0.001200 NO Predicted change in Energy=-2.280003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520805 -0.155128 -0.022197 2 1 0 -2.828962 -0.974254 -0.207013 3 1 0 -3.209763 0.655372 -0.677081 4 6 0 -3.364539 0.309624 1.441164 5 1 0 -4.081372 1.091578 1.664142 6 1 0 -2.373327 0.746939 1.538134 7 6 0 -4.907259 -0.588256 -0.446980 8 1 0 -4.972884 -0.896922 -1.476906 9 6 0 -3.482557 -0.815383 2.445341 10 1 0 -2.991864 -1.733239 2.169561 11 6 0 -4.093505 -0.728422 3.608476 12 1 0 -4.119963 -1.551933 4.296132 13 1 0 -4.592858 0.170557 3.921598 14 6 0 -5.996011 -0.605222 0.291764 15 1 0 -5.995079 -0.328226 1.326251 16 1 0 -6.937840 -0.919236 -0.116914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088013 0.000000 3 H 1.087442 1.738291 0.000000 4 C 1.543320 2.156773 2.151849 0.000000 5 H 2.170772 3.055718 2.536002 1.083984 0.000000 6 H 2.136601 2.493120 2.369638 1.087726 1.747018 7 C 1.513372 2.127415 2.116849 2.598318 2.821483 8 H 2.185170 2.492992 2.481518 3.543678 3.822971 9 C 2.554631 2.736312 3.462232 1.512594 2.146008 10 H 2.752093 2.500140 3.722407 2.200622 3.069539 11 C 3.720005 4.027090 4.589323 2.511210 2.663265 12 H 4.577993 4.720032 5.516657 3.490974 3.730550 13 H 4.099864 4.633287 4.826576 2.771401 2.491185 14 C 2.535311 3.227253 3.207949 3.013754 2.903170 15 H 2.823172 3.576666 3.569143 2.709206 2.406717 16 H 3.502707 4.110234 4.085552 4.087320 3.921089 6 7 8 9 10 6 H 0.000000 7 C 3.484858 0.000000 8 H 4.307022 1.077186 0.000000 9 C 2.119968 3.232163 4.196635 0.000000 10 H 2.632978 3.438897 4.233272 1.076705 0.000000 11 C 3.069531 4.138667 5.163604 1.316702 2.072135 12 H 3.992756 4.903633 5.872349 2.091464 2.414080 13 H 3.307481 4.445123 5.516138 2.093843 3.042573 14 C 4.062711 1.315831 2.063994 3.316551 3.717990 15 H 3.783908 2.096500 3.037431 2.793286 3.421189 16 H 5.133235 2.083687 2.389797 4.302896 4.632634 11 12 13 14 15 11 C 0.000000 12 H 1.073192 0.000000 13 H 1.074971 1.825069 0.000000 14 C 3.825610 4.522254 3.968169 0.000000 15 H 2.997448 3.719370 2.991794 1.070930 0.000000 16 H 4.690968 5.274060 4.795432 1.073622 1.822311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955740 -1.093666 -0.094358 2 1 0 0.869831 -1.541918 -1.082013 3 1 0 1.503542 -1.809063 0.514451 4 6 0 -0.457808 -0.923969 0.501396 5 1 0 -0.401163 -0.430696 1.464980 6 1 0 -0.858032 -1.920388 0.674943 7 6 0 1.795466 0.160567 -0.204150 8 1 0 2.776472 -0.004450 -0.617340 9 6 0 -1.411201 -0.186809 -0.412702 10 1 0 -1.349033 -0.451679 -1.454466 11 6 0 -2.304094 0.696907 -0.018376 12 1 0 -2.976976 1.167668 -0.709284 13 1 0 -2.399396 0.986450 1.012470 14 6 0 1.456056 1.378812 0.159294 15 1 0 0.490772 1.613077 0.559591 16 1 0 2.139030 2.199954 0.050044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7425297 2.3750957 1.8581452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7402639866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689148843 A.U. after 9 cycles Convg = 0.6065D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108910 -0.000027472 0.000033207 2 1 0.000051734 0.000007986 -0.000009752 3 1 0.000030672 0.000025693 0.000004857 4 6 -0.000015931 -0.000212467 -0.000121082 5 1 -0.000014939 0.000043919 0.000006774 6 1 0.000023670 -0.000014201 0.000008272 7 6 0.000044040 0.000033773 -0.000020762 8 1 0.000028787 -0.000019848 0.000012287 9 6 -0.000183335 0.000210622 0.000270376 10 1 0.000040456 -0.000023108 -0.000053011 11 6 0.000027681 -0.000084342 -0.000586732 12 1 0.000006807 0.000019732 0.000041779 13 1 -0.000062554 0.000002586 0.000069713 14 6 0.000260490 0.000021661 0.000294502 15 1 -0.000127922 0.000010430 0.000015200 16 1 -0.000000745 0.000005037 0.000034374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586732 RMS 0.000127334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264951 RMS 0.000073792 Search for a local minimum. Step number 20 out of a maximum of 90 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 13 14 15 16 17 18 19 20 DE= -5.11D-06 DEPred=-2.28D-06 R= 2.24D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0332D+00 1.1475D-01 Trust test= 2.24D+00 RLast= 3.83D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00069 0.00209 0.00448 0.01293 0.01517 Eigenvalues --- 0.01846 0.02287 0.02500 0.03208 0.03542 Eigenvalues --- 0.04367 0.04825 0.05129 0.05432 0.06899 Eigenvalues --- 0.09276 0.09533 0.10659 0.11262 0.12699 Eigenvalues --- 0.13622 0.14226 0.16011 0.16112 0.16413 Eigenvalues --- 0.19970 0.23031 0.28034 0.28638 0.29008 Eigenvalues --- 0.37127 0.37200 0.37238 0.37246 0.37248 Eigenvalues --- 0.37274 0.37312 0.37574 0.37629 0.41075 Eigenvalues --- 0.58741 0.63042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.15708916D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.90326 -2.01947 -0.59437 1.04740 -0.33682 Iteration 1 RMS(Cart)= 0.00921052 RMS(Int)= 0.00008490 Iteration 2 RMS(Cart)= 0.00008026 RMS(Int)= 0.00003721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05605 0.00003 0.00007 -0.00013 -0.00006 2.05598 R2 2.05497 0.00002 0.00014 0.00002 0.00016 2.05513 R3 2.91645 -0.00015 -0.00086 0.00032 -0.00051 2.91594 R4 2.85986 -0.00012 -0.00044 0.00016 -0.00026 2.85960 R5 2.04843 0.00004 0.00016 -0.00007 0.00009 2.04852 R6 2.05550 0.00002 -0.00003 0.00000 -0.00003 2.05547 R7 2.85839 -0.00011 -0.00029 -0.00038 -0.00065 2.85774 R8 2.03559 -0.00001 -0.00007 0.00003 -0.00004 2.03554 R9 2.48656 0.00006 0.00009 0.00008 0.00016 2.48672 R10 2.03468 0.00005 0.00017 -0.00003 0.00014 2.03481 R11 2.48821 -0.00026 -0.00014 -0.00042 -0.00054 2.48767 R12 2.02804 0.00001 -0.00012 0.00008 -0.00004 2.02800 R13 2.03140 0.00005 0.00014 -0.00004 0.00010 2.03150 R14 5.66436 -0.00026 -0.00183 -0.00527 -0.00713 5.65722 R15 2.02376 -0.00021 0.00007 -0.00028 -0.00023 2.02353 R16 2.02885 -0.00001 0.00001 0.00006 0.00007 2.02892 A1 1.85142 -0.00002 -0.00004 0.00000 -0.00004 1.85138 A2 1.90011 0.00001 0.00026 -0.00036 -0.00011 1.90000 A3 1.89589 0.00005 0.00040 -0.00035 0.00006 1.89595 A4 1.89401 0.00001 0.00001 0.00015 0.00019 1.89420 A5 1.88212 0.00006 -0.00040 0.00074 0.00036 1.88248 A6 2.03207 -0.00010 -0.00023 -0.00015 -0.00042 2.03165 A7 1.92337 0.00001 0.00048 -0.00018 0.00032 1.92369 A8 1.87326 0.00000 0.00011 0.00035 0.00048 1.87374 A9 1.97970 -0.00001 -0.00075 -0.00023 -0.00106 1.97865 A10 1.86947 0.00000 -0.00030 0.00026 -0.00005 1.86942 A11 1.92663 0.00001 0.00004 0.00007 0.00013 1.92675 A12 1.88698 0.00000 0.00045 -0.00023 0.00025 1.88723 A13 1.98908 -0.00003 -0.00022 0.00006 -0.00011 1.98897 A14 2.21948 0.00002 0.00063 -0.00003 0.00052 2.22001 A15 2.07452 0.00001 -0.00043 -0.00003 -0.00042 2.07410 A16 2.01355 -0.00011 -0.00088 0.00020 -0.00069 2.01286 A17 2.18161 0.00013 0.00059 -0.00011 0.00051 2.18212 A18 2.08751 -0.00002 0.00030 -0.00007 0.00021 2.08771 A19 2.12561 0.00000 0.00018 0.00002 0.00020 2.12582 A20 2.12714 0.00005 -0.00051 0.00012 -0.00039 2.12674 A21 1.19242 0.00007 0.00795 0.00259 0.01043 1.20285 A22 2.03043 -0.00005 0.00031 -0.00014 0.00019 2.03062 A23 2.18300 0.00000 0.00454 0.00158 0.00618 2.18918 A24 1.38516 -0.00002 -0.01444 -0.00298 -0.01740 1.36777 A25 2.13918 0.00020 0.00256 -0.00032 0.00213 2.14130 A26 2.11287 -0.00007 -0.00114 0.00030 -0.00078 2.11209 A27 2.03098 -0.00013 -0.00141 0.00003 -0.00133 2.02966 A28 2.34830 -0.00025 -0.01141 -0.00109 -0.01260 2.33570 D1 -3.08981 -0.00001 -0.00232 0.00063 -0.00167 -3.09148 D2 1.16334 -0.00002 -0.00228 0.00022 -0.00205 1.16129 D3 -0.91979 -0.00001 -0.00245 0.00041 -0.00204 -0.92183 D4 1.18568 0.00000 -0.00242 0.00074 -0.00166 1.18401 D5 -0.84436 0.00000 -0.00238 0.00034 -0.00204 -0.84640 D6 -2.92749 0.00001 -0.00255 0.00053 -0.00204 -2.92952 D7 -0.94047 -0.00002 -0.00174 -0.00024 -0.00199 -0.94246 D8 -2.97051 -0.00002 -0.00170 -0.00065 -0.00237 -2.97288 D9 1.22955 -0.00001 -0.00187 -0.00046 -0.00237 1.22719 D10 -0.99823 0.00000 0.00962 0.00179 0.01143 -0.98680 D11 2.15874 -0.00002 0.01077 0.00143 0.01219 2.17093 D12 1.00103 0.00003 0.00958 0.00200 0.01160 1.01263 D13 -2.12518 0.00001 0.01072 0.00163 0.01236 -2.11282 D14 3.13343 0.00002 0.00912 0.00267 0.01184 -3.13792 D15 0.00722 0.00000 0.01027 0.00231 0.01260 0.01982 D16 0.71914 0.00000 0.01014 0.00334 0.01348 0.73262 D17 -2.45739 -0.00001 0.01055 0.00390 0.01447 -2.44292 D18 2.88740 0.00000 0.01024 0.00299 0.01321 2.90061 D19 -0.28914 0.00000 0.01065 0.00354 0.01420 -0.27494 D20 -1.35612 0.00000 0.01016 0.00320 0.01336 -1.34276 D21 1.75053 0.00000 0.01057 0.00376 0.01435 1.76489 D22 -0.03631 0.00002 0.00006 -0.00045 -0.00032 -0.03663 D23 3.12487 0.00003 -0.00069 -0.00082 -0.00145 3.12342 D24 3.12134 0.00000 0.00125 -0.00083 0.00046 3.12180 D25 -0.00067 0.00001 0.00050 -0.00120 -0.00066 -0.00133 D26 -3.10760 0.00003 -0.00179 -0.00018 -0.00201 -3.10961 D27 0.03390 0.00000 0.00167 -0.00139 0.00028 0.03418 D28 1.10279 -0.00001 -0.01104 -0.00331 -0.01442 1.08837 D29 -0.00232 0.00002 -0.00139 0.00040 -0.00100 -0.00332 D30 3.13918 -0.00001 0.00207 -0.00080 0.00129 3.14047 D31 -2.07512 -0.00001 -0.01064 -0.00273 -0.01340 -2.08852 D32 0.39663 0.00004 0.01680 0.00492 0.02169 0.41833 D33 -1.60050 -0.00001 0.01232 0.00355 0.01586 -1.58464 D34 2.67880 0.00007 0.02134 0.00558 0.02693 2.70573 D35 -0.66315 0.00003 -0.01264 -0.00336 -0.01593 -0.67907 D36 2.45972 0.00003 -0.01192 -0.00301 -0.01485 2.44487 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.033738 0.001800 NO RMS Displacement 0.009238 0.001200 NO Predicted change in Energy=-2.290769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520562 -0.155085 -0.021777 2 1 0 -2.827340 -0.972675 -0.208023 3 1 0 -3.213244 0.655749 -0.678144 4 6 0 -3.361273 0.310662 1.440654 5 1 0 -4.078060 1.092303 1.665107 6 1 0 -2.370114 0.748493 1.535642 7 6 0 -4.907204 -0.591855 -0.441693 8 1 0 -4.972871 -0.912154 -1.468034 9 6 0 -3.476876 -0.814473 2.444451 10 1 0 -2.975266 -1.727677 2.172617 11 6 0 -4.098490 -0.733386 3.602023 12 1 0 -4.124161 -1.557394 4.289079 13 1 0 -4.609717 0.160727 3.910057 14 6 0 -5.996627 -0.599023 0.296372 15 1 0 -5.998455 -0.310373 1.327540 16 1 0 -6.938331 -0.915991 -0.110400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087978 0.000000 3 H 1.087526 1.738304 0.000000 4 C 1.543048 2.156426 2.151814 0.000000 5 H 2.170797 3.055658 2.535609 1.084032 0.000000 6 H 2.136711 2.492356 2.370721 1.087710 1.747011 7 C 1.513233 2.127312 2.117056 2.597627 2.821785 8 H 2.184952 2.488894 2.485666 3.543020 3.825586 9 C 2.553229 2.735423 3.461452 1.512250 2.145831 10 H 2.754226 2.501871 3.723466 2.199909 3.070180 11 C 3.714884 4.023622 4.586195 2.510984 2.661804 12 H 4.573213 4.716732 5.513717 3.490724 3.729376 13 H 4.092104 4.628180 4.821491 2.771109 2.488030 14 C 2.535587 3.230853 3.204896 3.013636 2.900848 15 H 2.825726 3.585048 3.565608 2.711680 2.401951 16 H 3.502568 4.112541 4.082766 4.087272 3.920054 6 7 8 9 10 6 H 0.000000 7 C 3.484710 0.000000 8 H 4.307454 1.077163 0.000000 9 C 2.119839 3.228811 4.189879 0.000000 10 H 2.627425 3.443413 4.232003 1.076777 0.000000 11 C 3.074602 4.126220 5.148008 1.316417 2.072064 12 H 3.996900 4.891382 5.854997 2.091306 2.414201 13 H 3.316495 4.426353 5.496073 2.093405 3.042400 14 C 4.062411 1.315916 2.063797 3.318103 3.731324 15 H 3.785414 2.097676 3.037960 2.803563 3.444210 16 H 5.133086 2.083338 2.388769 4.303399 4.645093 11 12 13 14 15 11 C 0.000000 12 H 1.073170 0.000000 13 H 1.075024 1.825202 0.000000 14 C 3.814225 4.512905 3.944548 0.000000 15 H 2.993674 3.720047 2.969836 1.070808 0.000000 16 H 4.677621 5.261784 4.769260 1.073657 1.821486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954738 -1.094415 -0.092888 2 1 0 0.868175 -1.547056 -1.078443 3 1 0 1.505461 -1.805938 0.517974 4 6 0 -0.457989 -0.925608 0.504359 5 1 0 -0.401151 -0.429610 1.466586 6 1 0 -0.856796 -1.922030 0.681019 7 6 0 1.790547 0.161648 -0.209525 8 1 0 2.767052 -0.000590 -0.634257 9 6 0 -1.412486 -0.192185 -0.411024 10 1 0 -1.359002 -0.469593 -1.450078 11 6 0 -2.295701 0.702770 -0.021230 12 1 0 -2.968858 1.171635 -0.713125 13 1 0 -2.380931 1.005431 1.006782 14 6 0 1.453751 1.378590 0.160955 15 1 0 0.493676 1.612655 0.573387 16 1 0 2.135214 2.200292 0.046272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7212695 2.3844198 1.8626528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8065861702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689155601 A.U. after 9 cycles Convg = 0.8473D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038364 -0.000031056 -0.000022630 2 1 0.000034307 -0.000005065 -0.000007221 3 1 -0.000002730 -0.000010223 -0.000006799 4 6 -0.000039397 -0.000079273 0.000005713 5 1 0.000003612 0.000017713 -0.000002996 6 1 0.000026370 0.000006079 -0.000009742 7 6 -0.000052597 0.000049571 0.000072011 8 1 0.000007484 0.000004378 -0.000007970 9 6 -0.000001268 0.000080288 0.000054187 10 1 0.000016471 -0.000008338 -0.000017399 11 6 -0.000226265 -0.000039973 -0.000382370 12 1 0.000051674 0.000039651 0.000082784 13 1 0.000009874 -0.000021116 0.000137473 14 6 0.000121225 0.000005231 0.000015110 15 1 0.000085943 0.000027365 0.000063189 16 1 0.000003661 -0.000035233 0.000026660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382370 RMS 0.000078069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000173549 RMS 0.000036477 Search for a local minimum. Step number 21 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 DE= -6.76D-06 DEPred=-2.29D-06 R= 2.95D+00 SS= 1.41D+00 RLast= 7.10D-02 DXNew= 5.0332D+00 2.1306D-01 Trust test= 2.95D+00 RLast= 7.10D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00066 0.00188 0.00373 0.01157 0.01373 Eigenvalues --- 0.01849 0.02228 0.02493 0.03081 0.03531 Eigenvalues --- 0.04478 0.05088 0.05379 0.05845 0.07020 Eigenvalues --- 0.09178 0.09479 0.10687 0.11360 0.12495 Eigenvalues --- 0.13117 0.14199 0.15998 0.16110 0.16176 Eigenvalues --- 0.19178 0.22305 0.27606 0.28385 0.28780 Eigenvalues --- 0.37072 0.37207 0.37234 0.37238 0.37247 Eigenvalues --- 0.37253 0.37338 0.37367 0.37614 0.39699 Eigenvalues --- 0.57518 0.62765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.36923213D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88318 -1.11044 -0.31794 0.86140 -0.31620 Iteration 1 RMS(Cart)= 0.00564616 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05598 0.00003 0.00000 0.00003 0.00003 2.05601 R2 2.05513 0.00000 0.00011 -0.00012 -0.00001 2.05512 R3 2.91594 -0.00002 -0.00025 0.00015 -0.00010 2.91584 R4 2.85960 -0.00006 -0.00022 -0.00002 -0.00024 2.85936 R5 2.04852 0.00001 0.00005 -0.00001 0.00003 2.04856 R6 2.05547 0.00003 0.00004 0.00000 0.00004 2.05551 R7 2.85774 -0.00004 -0.00047 -0.00003 -0.00051 2.85722 R8 2.03554 0.00001 -0.00004 0.00001 -0.00002 2.03552 R9 2.48672 -0.00008 -0.00005 0.00001 -0.00005 2.48667 R10 2.03481 0.00002 0.00010 0.00001 0.00012 2.03493 R11 2.48767 -0.00002 -0.00046 0.00026 -0.00020 2.48747 R12 2.02800 0.00002 0.00010 -0.00003 0.00007 2.02806 R13 2.03150 0.00002 0.00009 -0.00002 0.00007 2.03157 R14 5.65722 -0.00017 -0.01139 -0.00543 -0.01682 5.64040 R15 2.02353 -0.00005 -0.00019 0.00015 -0.00004 2.02349 R16 2.02892 0.00000 0.00002 0.00002 0.00004 2.02895 A1 1.85138 -0.00001 -0.00012 0.00014 0.00001 1.85139 A2 1.90000 0.00002 -0.00025 0.00035 0.00010 1.90010 A3 1.89595 0.00003 0.00004 0.00029 0.00032 1.89627 A4 1.89420 0.00002 0.00025 -0.00013 0.00011 1.89431 A5 1.88248 0.00001 0.00056 -0.00040 0.00017 1.88265 A6 2.03165 -0.00006 -0.00045 -0.00022 -0.00066 2.03099 A7 1.92369 0.00000 0.00004 0.00010 0.00014 1.92383 A8 1.87374 -0.00001 0.00029 -0.00015 0.00013 1.87387 A9 1.97865 0.00000 -0.00065 -0.00013 -0.00078 1.97787 A10 1.86942 0.00000 0.00000 0.00005 0.00005 1.86947 A11 1.92675 0.00000 0.00014 0.00003 0.00017 1.92692 A12 1.88723 0.00001 0.00022 0.00011 0.00034 1.88756 A13 1.98897 -0.00002 0.00003 0.00010 0.00012 1.98909 A14 2.22001 0.00002 0.00010 -0.00014 -0.00004 2.21997 A15 2.07410 0.00000 -0.00013 0.00004 -0.00009 2.07402 A16 2.01286 -0.00004 -0.00066 0.00012 -0.00054 2.01232 A17 2.18212 0.00005 0.00072 -0.00016 0.00056 2.18268 A18 2.08771 -0.00001 -0.00002 0.00004 0.00002 2.08773 A19 2.12582 0.00001 0.00009 -0.00007 0.00001 2.12583 A20 2.12674 0.00008 0.00063 0.00013 0.00078 2.12752 A21 1.20285 0.00000 0.00541 0.00141 0.00682 1.20967 A22 2.03062 -0.00009 -0.00074 -0.00005 -0.00079 2.02984 A23 2.18918 0.00006 0.00205 0.00113 0.00318 2.19236 A24 1.36777 0.00007 -0.00610 -0.00192 -0.00803 1.35974 A25 2.14130 0.00007 0.00128 -0.00021 0.00106 2.14236 A26 2.11209 -0.00002 -0.00046 0.00007 -0.00038 2.11171 A27 2.02966 -0.00005 -0.00082 0.00014 -0.00068 2.02898 A28 2.33570 -0.00004 -0.00546 0.00086 -0.00462 2.33108 D1 -3.09148 -0.00001 -0.00283 0.00065 -0.00218 -3.09366 D2 1.16129 0.00000 -0.00302 0.00063 -0.00239 1.15890 D3 -0.92183 -0.00001 -0.00310 0.00067 -0.00244 -0.92426 D4 1.18401 -0.00001 -0.00269 0.00038 -0.00231 1.18170 D5 -0.84640 0.00000 -0.00287 0.00035 -0.00252 -0.84893 D6 -2.92952 -0.00001 -0.00295 0.00039 -0.00256 -2.93209 D7 -0.94246 0.00000 -0.00331 0.00116 -0.00215 -0.94461 D8 -2.97288 0.00000 -0.00350 0.00114 -0.00236 -2.97524 D9 1.22719 0.00000 -0.00358 0.00118 -0.00241 1.22478 D10 -0.98680 0.00000 0.00580 -0.00136 0.00443 -0.98237 D11 2.17093 -0.00001 0.00580 -0.00115 0.00465 2.17557 D12 1.01263 0.00000 0.00597 -0.00126 0.00470 1.01733 D13 -2.11282 -0.00001 0.00597 -0.00105 0.00491 -2.10791 D14 -3.13792 0.00000 0.00643 -0.00190 0.00452 -3.13340 D15 0.01982 -0.00001 0.00643 -0.00169 0.00473 0.02454 D16 0.73262 0.00000 0.00682 0.00211 0.00893 0.74155 D17 -2.44292 0.00000 0.00806 0.00224 0.01030 -2.43263 D18 2.90061 0.00000 0.00650 0.00216 0.00865 2.90926 D19 -0.27494 0.00000 0.00773 0.00230 0.01002 -0.26491 D20 -1.34276 0.00001 0.00671 0.00230 0.00901 -1.33375 D21 1.76489 0.00001 0.00795 0.00243 0.01038 1.77526 D22 -0.03663 0.00000 -0.00023 0.00094 0.00070 -0.03594 D23 3.12342 0.00003 -0.00044 0.00088 0.00044 3.12386 D24 3.12180 -0.00001 -0.00023 0.00116 0.00091 3.12271 D25 -0.00133 0.00002 -0.00044 0.00110 0.00065 -0.00068 D26 -3.10961 0.00005 -0.00082 0.00035 -0.00047 -3.11008 D27 0.03418 -0.00004 -0.00177 -0.00017 -0.00194 0.03223 D28 1.08837 -0.00001 -0.00590 -0.00168 -0.00760 1.08077 D29 -0.00332 0.00006 0.00045 0.00049 0.00094 -0.00237 D30 3.14047 -0.00004 -0.00050 -0.00003 -0.00053 3.13994 D31 -2.08852 -0.00001 -0.00463 -0.00154 -0.00619 -2.09471 D32 0.41833 0.00002 0.01099 0.00117 0.01215 0.43048 D33 -1.58464 0.00001 0.00776 0.00052 0.00827 -1.57637 D34 2.70573 0.00006 0.01270 0.00179 0.01448 2.72020 D35 -0.67907 0.00000 -0.00848 -0.00087 -0.00936 -0.68843 D36 2.44487 -0.00002 -0.00827 -0.00081 -0.00911 2.43577 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021828 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-1.262995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519986 -0.154881 -0.022052 2 1 0 -2.826066 -0.971644 -0.209424 3 1 0 -3.215096 0.656117 -0.679342 4 6 0 -3.358606 0.311535 1.439881 5 1 0 -4.074492 1.093864 1.664898 6 1 0 -2.366929 0.748505 1.533643 7 6 0 -4.907060 -0.593336 -0.438315 8 1 0 -4.974085 -0.918371 -1.463065 9 6 0 -3.474365 -0.813468 2.443398 10 1 0 -2.966570 -1.724147 2.174350 11 6 0 -4.103911 -0.736021 3.596806 12 1 0 -4.129438 -1.560264 4.283639 13 1 0 -4.621268 0.155278 3.902880 14 6 0 -5.995631 -0.596714 0.300991 15 1 0 -5.997467 -0.302725 1.330627 16 1 0 -6.937621 -0.915880 -0.103444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087996 0.000000 3 H 1.087523 1.738325 0.000000 4 C 1.542995 2.156468 2.151845 0.000000 5 H 2.170862 3.055810 2.534885 1.084050 0.000000 6 H 2.136781 2.491587 2.371756 1.087731 1.747076 7 C 1.513107 2.127451 2.117067 2.596944 2.821935 8 H 2.184912 2.487658 2.487424 3.542532 3.826553 9 C 2.552305 2.735467 3.460984 1.511978 2.145724 10 H 2.755548 2.503674 3.724377 2.199350 3.070541 11 C 3.711445 4.021914 4.584046 2.511011 2.661130 12 H 4.570066 4.715175 5.511764 3.490669 3.728970 13 H 4.088289 4.626419 4.819224 2.772201 2.487664 14 C 2.535427 3.232219 3.203438 3.012621 2.899840 15 H 2.826572 3.588453 3.563838 2.711612 2.400007 16 H 3.502282 4.113300 4.081670 4.086288 3.919644 6 7 8 9 10 6 H 0.000000 7 C 3.484455 0.000000 8 H 4.307668 1.077151 0.000000 9 C 2.119865 3.225732 4.185765 0.000000 10 H 2.623754 3.445323 4.232043 1.076838 0.000000 11 C 3.078565 4.116747 5.137388 1.316311 2.072032 12 H 3.999916 4.882263 5.843806 2.091246 2.414171 13 H 3.323740 4.414530 5.483664 2.093787 3.042710 14 C 4.061592 1.315891 2.063714 3.315672 3.735745 15 H 3.785117 2.098236 3.038264 2.804490 3.452339 16 H 5.132394 2.083111 2.388316 4.300121 4.648751 11 12 13 14 15 11 C 0.000000 12 H 1.073205 0.000000 13 H 1.075060 1.824817 0.000000 14 C 3.802684 4.502510 3.927846 0.000000 15 H 2.984772 3.713653 2.952995 1.070786 0.000000 16 H 4.664130 5.248583 4.750106 1.073676 1.821100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955503 -1.094482 -0.092543 2 1 0 0.869578 -1.549105 -1.077261 3 1 0 1.508600 -1.803375 0.519226 4 6 0 -0.457217 -0.928272 0.505311 5 1 0 -0.400986 -0.432384 1.467651 6 1 0 -0.854431 -1.925388 0.681775 7 6 0 1.787180 0.163950 -0.211526 8 1 0 2.762318 0.005018 -0.640595 9 6 0 -1.412252 -0.196032 -0.410010 10 1 0 -1.363681 -0.479658 -1.447689 11 6 0 -2.289384 0.705689 -0.022436 12 1 0 -2.962989 1.173541 -0.714634 13 1 0 -2.370529 1.014826 1.004016 14 6 0 1.448590 1.379495 0.161804 15 1 0 0.490256 1.611342 0.579447 16 1 0 2.127336 2.203095 0.044466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7055569 2.3931833 1.8666242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8751824690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689158681 A.U. after 9 cycles Convg = 0.4894D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023144 0.000026205 -0.000021533 2 1 -0.000010733 -0.000005883 0.000008906 3 1 0.000012443 -0.000002729 -0.000020057 4 6 0.000002728 0.000004683 0.000024410 5 1 0.000006034 -0.000000840 -0.000011330 6 1 0.000008070 0.000010581 0.000004001 7 6 -0.000039673 0.000035192 0.000063597 8 1 0.000004085 -0.000022174 -0.000005443 9 6 0.000005965 -0.000003979 -0.000007156 10 1 -0.000006973 0.000007556 0.000019677 11 6 -0.000138804 -0.000025724 -0.000088385 12 1 0.000042931 0.000013067 0.000035255 13 1 0.000015938 -0.000010995 0.000025231 14 6 -0.000059535 -0.000008699 -0.000062752 15 1 0.000187063 -0.000007638 0.000030549 16 1 -0.000006394 -0.000008625 0.000005030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187063 RMS 0.000042609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000099341 RMS 0.000021917 Search for a local minimum. Step number 22 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 DE= -3.08D-06 DEPred=-1.26D-06 R= 2.44D+00 SS= 1.41D+00 RLast= 4.31D-02 DXNew= 5.0332D+00 1.2941D-01 Trust test= 2.44D+00 RLast= 4.31D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00067 0.00175 0.00333 0.00877 0.01375 Eigenvalues --- 0.01855 0.02167 0.02481 0.03003 0.03579 Eigenvalues --- 0.04404 0.04923 0.05228 0.05565 0.07135 Eigenvalues --- 0.09310 0.09611 0.11010 0.11456 0.12391 Eigenvalues --- 0.12854 0.14134 0.15956 0.16120 0.16305 Eigenvalues --- 0.19335 0.22211 0.27789 0.28369 0.28703 Eigenvalues --- 0.37019 0.37214 0.37235 0.37238 0.37246 Eigenvalues --- 0.37251 0.37302 0.37409 0.37661 0.39977 Eigenvalues --- 0.57230 0.62726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.58097200D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47705 -0.43815 -0.46959 0.52637 -0.09568 Iteration 1 RMS(Cart)= 0.00225936 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05601 0.00000 0.00002 -0.00003 -0.00001 2.05600 R2 2.05512 0.00001 -0.00002 0.00004 0.00002 2.05514 R3 2.91584 0.00003 0.00005 0.00011 0.00015 2.91599 R4 2.85936 0.00000 -0.00005 0.00001 -0.00005 2.85931 R5 2.04856 -0.00001 0.00001 -0.00003 -0.00002 2.04854 R6 2.05551 0.00001 0.00003 0.00000 0.00003 2.05554 R7 2.85722 0.00003 -0.00020 0.00008 -0.00012 2.85710 R8 2.03552 0.00001 0.00000 0.00001 0.00000 2.03552 R9 2.48667 -0.00007 -0.00001 -0.00010 -0.00011 2.48656 R10 2.03493 -0.00001 0.00004 -0.00004 0.00000 2.03493 R11 2.48747 0.00000 -0.00008 -0.00005 -0.00014 2.48733 R12 2.02806 0.00001 0.00005 0.00001 0.00006 2.02812 R13 2.03157 -0.00001 0.00002 -0.00002 0.00000 2.03157 R14 5.64040 -0.00007 -0.00760 -0.00483 -0.01243 5.62798 R15 2.02349 0.00000 -0.00006 -0.00001 -0.00007 2.02342 R16 2.02895 0.00001 0.00003 -0.00005 -0.00002 2.02893 A1 1.85139 0.00000 0.00000 0.00002 0.00002 1.85141 A2 1.90010 0.00000 0.00003 -0.00015 -0.00013 1.89998 A3 1.89627 -0.00001 0.00014 -0.00018 -0.00003 1.89624 A4 1.89431 0.00001 0.00007 0.00009 0.00015 1.89446 A5 1.88265 0.00000 0.00020 0.00015 0.00035 1.88299 A6 2.03099 0.00000 -0.00041 0.00007 -0.00033 2.03066 A7 1.92383 -0.00002 0.00006 -0.00022 -0.00016 1.92367 A8 1.87387 0.00000 0.00008 -0.00004 0.00004 1.87391 A9 1.97787 0.00002 -0.00037 0.00024 -0.00013 1.97774 A10 1.86947 0.00000 0.00006 0.00000 0.00006 1.86953 A11 1.92692 0.00000 0.00013 -0.00003 0.00009 1.92701 A12 1.88756 -0.00001 0.00006 0.00005 0.00011 1.88767 A13 1.98909 0.00000 0.00018 -0.00002 0.00016 1.98925 A14 2.21997 0.00000 -0.00031 -0.00006 -0.00036 2.21961 A15 2.07402 0.00000 0.00013 0.00009 0.00021 2.07423 A16 2.01232 0.00002 -0.00014 0.00003 -0.00011 2.01221 A17 2.18268 0.00000 0.00022 0.00003 0.00024 2.18292 A18 2.08773 -0.00002 -0.00006 -0.00006 -0.00012 2.08761 A19 2.12583 0.00002 -0.00004 0.00003 -0.00001 2.12582 A20 2.12752 0.00000 0.00053 -0.00014 0.00038 2.12790 A21 1.20967 -0.00003 0.00149 0.00084 0.00235 1.21202 A22 2.02984 -0.00002 -0.00049 0.00012 -0.00038 2.02946 A23 2.19236 0.00004 0.00099 -0.00003 0.00096 2.19332 A24 1.35974 0.00003 -0.00096 -0.00100 -0.00196 1.35778 A25 2.14236 -0.00005 -0.00009 -0.00029 -0.00038 2.14198 A26 2.11171 0.00003 0.00013 0.00008 0.00020 2.11191 A27 2.02898 0.00002 -0.00003 0.00021 0.00018 2.02916 A28 2.33108 0.00010 -0.00060 0.00190 0.00130 2.33238 D1 -3.09366 0.00000 -0.00098 0.00065 -0.00033 -3.09399 D2 1.15890 0.00001 -0.00113 0.00080 -0.00034 1.15856 D3 -0.92426 0.00000 -0.00105 0.00062 -0.00042 -0.92468 D4 1.18170 0.00000 -0.00104 0.00067 -0.00037 1.18134 D5 -0.84893 0.00001 -0.00119 0.00081 -0.00037 -0.84930 D6 -2.93209 0.00000 -0.00110 0.00064 -0.00046 -2.93255 D7 -0.94461 -0.00001 -0.00106 0.00035 -0.00071 -0.94533 D8 -2.97524 0.00000 -0.00121 0.00049 -0.00072 -2.97596 D9 1.22478 0.00000 -0.00113 0.00032 -0.00081 1.22397 D10 -0.98237 0.00000 0.00118 -0.00128 -0.00009 -0.98246 D11 2.17557 -0.00001 0.00098 -0.00160 -0.00062 2.17496 D12 1.01733 -0.00001 0.00136 -0.00127 0.00009 1.01743 D13 -2.10791 -0.00002 0.00116 -0.00159 -0.00043 -2.10834 D14 -3.13340 0.00000 0.00132 -0.00098 0.00034 -3.13306 D15 0.02454 -0.00001 0.00112 -0.00130 -0.00018 0.02436 D16 0.74155 0.00001 0.00182 0.00185 0.00368 0.74523 D17 -2.43263 0.00001 0.00246 0.00181 0.00427 -2.42836 D18 2.90926 0.00000 0.00173 0.00172 0.00345 2.91271 D19 -0.26491 0.00000 0.00236 0.00168 0.00404 -0.26087 D20 -1.33375 0.00000 0.00190 0.00173 0.00363 -1.33012 D21 1.77526 0.00000 0.00254 0.00168 0.00422 1.77948 D22 -0.03594 -0.00002 0.00060 -0.00052 0.00008 -0.03586 D23 3.12386 0.00000 0.00030 -0.00027 0.00003 3.12389 D24 3.12271 -0.00003 0.00039 -0.00085 -0.00046 3.12225 D25 -0.00068 -0.00001 0.00009 -0.00060 -0.00051 -0.00119 D26 -3.11008 0.00003 0.00020 -0.00006 0.00014 -3.10994 D27 0.03223 -0.00001 -0.00135 0.00008 -0.00127 0.03096 D28 1.08077 0.00000 -0.00173 -0.00044 -0.00216 1.07861 D29 -0.00237 0.00003 0.00086 -0.00011 0.00075 -0.00162 D30 3.13994 -0.00001 -0.00069 0.00003 -0.00066 3.13928 D31 -2.09471 -0.00001 -0.00107 -0.00049 -0.00155 -2.09626 D32 0.43048 0.00002 0.00432 -0.00096 0.00335 0.43383 D33 -1.57637 0.00002 0.00350 -0.00152 0.00199 -1.57438 D34 2.72020 0.00002 0.00469 -0.00097 0.00373 2.72393 D35 -0.68843 -0.00001 -0.00389 0.00151 -0.00239 -0.69082 D36 2.43577 -0.00003 -0.00361 0.00127 -0.00234 2.43343 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009083 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-5.422134D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519751 -0.154706 -0.022444 2 1 0 -2.826059 -0.971637 -0.209896 3 1 0 -3.215042 0.656063 -0.680114 4 6 0 -3.357599 0.311885 1.439433 5 1 0 -4.073038 1.094618 1.664414 6 1 0 -2.365646 0.748345 1.532823 7 6 0 -4.907146 -0.593288 -0.437416 8 1 0 -4.975148 -0.918831 -1.461944 9 6 0 -3.473759 -0.812948 2.442998 10 1 0 -2.963629 -1.722745 2.175388 11 6 0 -4.106669 -0.736766 3.594565 12 1 0 -4.132106 -1.560935 4.281538 13 1 0 -4.626075 0.153596 3.899897 14 6 0 -5.994732 -0.596607 0.303235 15 1 0 -5.994876 -0.302421 1.332778 16 1 0 -6.937317 -0.915775 -0.099783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087991 0.000000 3 H 1.087532 1.738339 0.000000 4 C 1.543077 2.156444 2.152037 0.000000 5 H 2.170813 3.055717 2.534818 1.084039 0.000000 6 H 2.136894 2.491463 2.372147 1.087746 1.747115 7 C 1.513083 2.127402 2.117309 2.596728 2.821782 8 H 2.185000 2.487769 2.487875 3.542473 3.826473 9 C 2.552215 2.735423 3.461034 1.511914 2.145725 10 H 2.756535 2.504529 3.725028 2.199218 3.070736 11 C 3.710259 4.021075 4.583433 2.511049 2.660936 12 H 4.569105 4.714446 5.511269 3.490684 3.728913 13 H 4.087023 4.625646 4.818712 2.772718 2.487721 14 C 2.535128 3.231786 3.203566 3.011773 2.899303 15 H 2.825719 3.587352 3.563412 2.709977 2.398992 16 H 3.502137 4.113112 4.082008 4.085427 3.918949 6 7 8 9 10 6 H 0.000000 7 C 3.484400 0.000000 8 H 4.307854 1.077153 0.000000 9 C 2.119899 3.224846 4.184966 0.000000 10 H 2.622358 3.446691 4.233517 1.076837 0.000000 11 C 3.080178 4.113176 5.133778 1.316239 2.071897 12 H 4.001074 4.879094 5.840428 2.091204 2.413998 13 H 3.326606 4.410115 5.479168 2.093942 3.042747 14 C 4.060918 1.315833 2.063791 3.313713 3.736406 15 H 3.783575 2.097939 3.038137 2.801652 3.451923 16 H 5.131752 2.083168 2.388640 4.297969 4.649495 11 12 13 14 15 11 C 0.000000 12 H 1.073236 0.000000 13 H 1.075060 1.824630 0.000000 14 C 3.797009 4.497355 3.920715 0.000000 15 H 2.978197 3.707958 2.944769 1.070750 0.000000 16 H 4.657555 5.242272 4.741606 1.073665 1.821161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956409 -1.094276 -0.092638 2 1 0 0.870805 -1.548707 -1.077466 3 1 0 1.510397 -1.802731 0.518847 4 6 0 -0.456548 -0.929687 0.505315 5 1 0 -0.400618 -0.434310 1.467924 6 1 0 -0.852909 -1.927262 0.681196 7 6 0 1.786203 0.165376 -0.211553 8 1 0 2.761486 0.008134 -0.640923 9 6 0 -1.412013 -0.197677 -0.409634 10 1 0 -1.365461 -0.483197 -1.446885 11 6 0 -2.286857 0.706371 -0.022556 12 1 0 -2.960967 1.173768 -0.714619 13 1 0 -2.366754 1.017350 1.003437 14 6 0 1.445331 1.380212 0.161806 15 1 0 0.486436 1.609857 0.579286 16 1 0 2.122431 2.205191 0.044751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999429 2.3970943 1.8683109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9089704354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159624 A.U. after 9 cycles Convg = 0.2319D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009341 -0.000012622 0.000026047 2 1 -0.000003532 -0.000009021 -0.000002289 3 1 -0.000008851 -0.000004424 -0.000006888 4 6 0.000018006 0.000041547 -0.000007605 5 1 0.000002673 0.000002016 0.000005297 6 1 -0.000003788 0.000008217 0.000008073 7 6 0.000016953 0.000012667 0.000006379 8 1 -0.000003729 0.000002275 -0.000008012 9 6 0.000010208 -0.000030703 -0.000088208 10 1 -0.000005235 0.000003802 0.000011490 11 6 -0.000065741 -0.000003206 0.000112593 12 1 0.000024509 0.000002151 -0.000002093 13 1 -0.000007089 -0.000002498 -0.000033454 14 6 -0.000113187 0.000016989 -0.000050734 15 1 0.000134615 -0.000005209 0.000026937 16 1 -0.000005154 -0.000021980 0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134615 RMS 0.000037332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090452 RMS 0.000018756 Search for a local minimum. Step number 23 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 DE= -9.44D-07 DEPred=-5.42D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.77D-02 DXMaxT set to 2.99D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00144 0.00341 0.00710 0.01372 Eigenvalues --- 0.01891 0.02068 0.02478 0.02907 0.03510 Eigenvalues --- 0.03868 0.04770 0.05150 0.05437 0.06936 Eigenvalues --- 0.09281 0.09570 0.10776 0.11172 0.12531 Eigenvalues --- 0.13036 0.14257 0.15955 0.16110 0.16215 Eigenvalues --- 0.19464 0.22491 0.27715 0.28428 0.28722 Eigenvalues --- 0.37033 0.37207 0.37231 0.37239 0.37248 Eigenvalues --- 0.37251 0.37294 0.37391 0.37654 0.40217 Eigenvalues --- 0.58537 0.62495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.22808025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83384 -0.78936 -0.39522 0.64007 -0.28933 Iteration 1 RMS(Cart)= 0.00183563 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05600 0.00000 0.00000 0.00003 0.00003 2.05603 R2 2.05514 0.00000 -0.00003 -0.00002 -0.00005 2.05509 R3 2.91599 0.00001 0.00025 -0.00008 0.00016 2.91615 R4 2.85931 0.00001 0.00001 0.00005 0.00006 2.85937 R5 2.04854 0.00000 -0.00005 0.00004 -0.00001 2.04853 R6 2.05554 0.00000 0.00002 -0.00001 0.00000 2.05555 R7 2.85710 0.00002 0.00005 -0.00010 -0.00005 2.85706 R8 2.03552 0.00001 0.00001 0.00000 0.00001 2.03554 R9 2.48656 0.00000 -0.00014 0.00015 0.00002 2.48658 R10 2.03493 -0.00001 -0.00004 0.00002 -0.00002 2.03491 R11 2.48733 0.00007 0.00006 0.00005 0.00010 2.48743 R12 2.02812 0.00000 0.00004 -0.00003 0.00001 2.02813 R13 2.03157 -0.00001 -0.00002 0.00000 -0.00002 2.03155 R14 5.62798 -0.00002 -0.00793 -0.00246 -0.01038 5.61759 R15 2.02342 0.00002 0.00004 -0.00005 -0.00001 2.02342 R16 2.02893 0.00001 -0.00004 0.00004 0.00000 2.02893 A1 1.85141 0.00000 0.00005 -0.00001 0.00004 1.85145 A2 1.89998 0.00001 -0.00004 0.00019 0.00015 1.90012 A3 1.89624 -0.00001 -0.00004 0.00012 0.00008 1.89632 A4 1.89446 0.00000 0.00006 -0.00013 -0.00007 1.89439 A5 1.88299 -0.00002 0.00006 -0.00007 -0.00001 1.88299 A6 2.03066 0.00002 -0.00007 -0.00010 -0.00017 2.03049 A7 1.92367 0.00000 -0.00021 0.00014 -0.00007 1.92360 A8 1.87391 0.00001 -0.00012 0.00023 0.00010 1.87402 A9 1.97774 0.00000 0.00019 -0.00018 0.00002 1.97776 A10 1.86953 -0.00001 0.00004 0.00001 0.00006 1.86959 A11 1.92701 0.00000 0.00001 -0.00002 -0.00001 1.92700 A12 1.88767 0.00000 0.00008 -0.00017 -0.00009 1.88758 A13 1.98925 0.00001 0.00006 0.00009 0.00015 1.98940 A14 2.21961 -0.00001 -0.00022 -0.00016 -0.00037 2.21923 A15 2.07423 0.00000 0.00016 0.00007 0.00023 2.07445 A16 2.01221 0.00002 0.00006 0.00001 0.00007 2.01229 A17 2.18292 -0.00002 0.00004 -0.00008 -0.00004 2.18288 A18 2.08761 0.00000 -0.00009 0.00006 -0.00003 2.08758 A19 2.12582 0.00001 -0.00002 -0.00002 -0.00004 2.12578 A20 2.12790 -0.00003 0.00024 -0.00021 0.00003 2.12793 A21 1.21202 -0.00003 0.00056 0.00008 0.00065 1.21267 A22 2.02946 0.00002 -0.00022 0.00023 0.00001 2.02947 A23 2.19332 0.00002 -0.00010 -0.00003 -0.00014 2.19318 A24 1.35778 -0.00001 0.00042 -0.00055 -0.00014 1.35764 A25 2.14198 -0.00006 -0.00054 -0.00029 -0.00081 2.14117 A26 2.11191 0.00003 0.00020 0.00018 0.00036 2.11227 A27 2.02916 0.00003 0.00034 0.00011 0.00044 2.02959 A28 2.33238 0.00009 0.00323 0.00098 0.00424 2.33661 D1 -3.09399 0.00000 0.00059 0.00030 0.00089 -3.09310 D2 1.15856 0.00000 0.00071 0.00009 0.00080 1.15937 D3 -0.92468 0.00000 0.00058 0.00025 0.00084 -0.92385 D4 1.18134 0.00000 0.00052 0.00028 0.00081 1.18214 D5 -0.84930 0.00000 0.00065 0.00007 0.00072 -0.84858 D6 -2.93255 0.00000 0.00052 0.00023 0.00075 -2.93179 D7 -0.94533 0.00001 0.00044 0.00055 0.00099 -0.94434 D8 -2.97596 0.00001 0.00057 0.00033 0.00090 -2.97506 D9 1.22397 0.00001 0.00044 0.00049 0.00094 1.22491 D10 -0.98246 0.00000 -0.00255 -0.00076 -0.00331 -0.98578 D11 2.17496 0.00000 -0.00292 -0.00064 -0.00356 2.17140 D12 1.01743 -0.00001 -0.00249 -0.00075 -0.00323 1.01419 D13 -2.10834 -0.00001 -0.00286 -0.00062 -0.00347 -2.11181 D14 -3.13306 -0.00001 -0.00241 -0.00104 -0.00345 -3.13651 D15 0.02436 -0.00001 -0.00278 -0.00091 -0.00369 0.02067 D16 0.74523 0.00001 0.00144 0.00029 0.00173 0.74696 D17 -2.42836 0.00000 0.00161 0.00013 0.00174 -2.42662 D18 2.91271 0.00001 0.00132 0.00032 0.00165 2.91436 D19 -0.26087 0.00000 0.00149 0.00016 0.00165 -0.25922 D20 -1.33012 0.00000 0.00143 0.00023 0.00165 -1.32846 D21 1.77948 -0.00001 0.00159 0.00007 0.00166 1.78114 D22 -0.03586 -0.00002 -0.00002 -0.00002 -0.00004 -0.03590 D23 3.12389 0.00000 0.00035 0.00026 0.00060 3.12448 D24 3.12225 -0.00002 -0.00040 0.00011 -0.00029 3.12195 D25 -0.00119 0.00000 -0.00004 0.00039 0.00035 -0.00085 D26 -3.10994 0.00001 0.00039 0.00001 0.00040 -3.10954 D27 0.03096 0.00002 -0.00070 0.00055 -0.00016 0.03081 D28 1.07861 0.00000 0.00022 0.00000 0.00024 1.07884 D29 -0.00162 0.00000 0.00056 -0.00016 0.00041 -0.00121 D30 3.13928 0.00001 -0.00053 0.00038 -0.00015 3.13913 D31 -2.09626 0.00000 0.00040 -0.00016 0.00025 -2.09601 D32 0.43383 0.00001 -0.00173 -0.00018 -0.00190 0.43193 D33 -1.57438 0.00002 -0.00207 -0.00021 -0.00227 -1.57665 D34 2.72393 0.00000 -0.00207 -0.00011 -0.00218 2.72175 D35 -0.69082 -0.00001 0.00182 0.00034 0.00216 -0.68866 D36 2.43343 -0.00003 0.00147 0.00008 0.00154 2.43497 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007265 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-2.500074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519555 -0.155076 -0.022721 2 1 0 -2.826677 -0.972785 -0.209873 3 1 0 -3.213957 0.655212 -0.680533 4 6 0 -3.357267 0.311902 1.439108 5 1 0 -4.072604 1.094797 1.663836 6 1 0 -2.365227 0.748177 1.532474 7 6 0 -4.907435 -0.592254 -0.437667 8 1 0 -4.976573 -0.914987 -1.463015 9 6 0 -3.473627 -0.812598 2.442985 10 1 0 -2.962326 -1.722051 2.176476 11 6 0 -4.108110 -0.736477 3.593750 12 1 0 -4.133330 -1.560258 4.281203 13 1 0 -4.628621 0.153566 3.898090 14 6 0 -5.994056 -0.597470 0.304404 15 1 0 -5.991920 -0.306157 1.334758 16 1 0 -6.937306 -0.915694 -0.097803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088005 0.000000 3 H 1.087508 1.738356 0.000000 4 C 1.543162 2.156638 2.152040 0.000000 5 H 2.170834 3.055817 2.535070 1.084036 0.000000 6 H 2.137047 2.492071 2.372000 1.087748 1.747151 7 C 1.513114 2.127498 2.117315 2.596691 2.821241 8 H 2.185134 2.489128 2.486889 3.542559 3.825388 9 C 2.552283 2.735299 3.460962 1.511889 2.145694 10 H 2.757242 2.504888 3.725211 2.199240 3.070855 11 C 3.709891 4.020630 4.583210 2.511046 2.660713 12 H 4.568919 4.714047 5.511115 3.490668 3.728755 13 H 4.086324 4.625044 4.818373 2.772725 2.487360 14 C 2.534932 3.230733 3.204414 3.011174 2.898932 15 H 2.824564 3.584556 3.564086 2.708188 2.398904 16 H 3.502170 4.112553 4.082970 4.084822 3.918159 6 7 8 9 10 6 H 0.000000 7 C 3.484398 0.000000 8 H 4.307922 1.077161 0.000000 9 C 2.119811 3.225292 4.186426 0.000000 10 H 2.621696 3.448715 4.237268 1.076829 0.000000 11 C 3.080698 4.112426 5.133904 1.316292 2.071918 12 H 4.001321 4.878935 5.841530 2.091232 2.413981 13 H 3.327560 4.408261 5.477620 2.093995 3.042767 14 C 4.060458 1.315843 2.063943 3.312457 3.736406 15 H 3.782011 2.097486 3.037949 2.797578 3.448432 16 H 5.131293 2.083386 2.389200 4.296894 4.650057 11 12 13 14 15 11 C 0.000000 12 H 1.073239 0.000000 13 H 1.075049 1.824631 0.000000 14 C 3.794195 4.494908 3.917020 0.000000 15 H 2.972703 3.702521 2.939489 1.070746 0.000000 16 H 4.654464 5.239603 4.737141 1.073665 1.821407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957025 -1.093999 -0.093142 2 1 0 0.871630 -1.547363 -1.078497 3 1 0 1.511128 -1.802949 0.517624 4 6 0 -0.456019 -0.930336 0.505079 5 1 0 -0.400152 -0.435202 1.467813 6 1 0 -0.851948 -1.928134 0.680683 7 6 0 1.786444 0.166085 -0.210476 8 1 0 2.763085 0.009293 -0.636932 9 6 0 -1.411987 -0.198530 -0.409466 10 1 0 -1.366663 -0.484800 -1.446556 11 6 0 -2.285992 0.706302 -0.022143 12 1 0 -2.960789 1.173267 -0.713833 13 1 0 -2.364795 1.017983 1.003711 14 6 0 1.443264 1.380841 0.161056 15 1 0 0.482609 1.609020 0.575272 16 1 0 2.119487 2.206716 0.045261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6988592 2.3986563 1.8688217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9229419267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160114 A.U. after 8 cycles Convg = 0.6487D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002022 0.000014902 0.000034087 2 1 -0.000005687 -0.000002318 0.000003128 3 1 -0.000003612 0.000002377 -0.000011914 4 6 0.000026484 0.000005703 -0.000033075 5 1 0.000002992 0.000002967 -0.000000924 6 1 -0.000005216 0.000007520 -0.000002313 7 6 -0.000000652 0.000004947 -0.000009247 8 1 0.000001325 -0.000005464 0.000002066 9 6 -0.000030891 -0.000018791 -0.000011616 10 1 -0.000000049 0.000002197 0.000004034 11 6 0.000020269 -0.000010247 0.000089179 12 1 0.000003201 -0.000003386 -0.000011790 13 1 -0.000014262 0.000002690 -0.000037126 14 6 -0.000039806 0.000003467 -0.000021556 15 1 0.000043508 -0.000008209 0.000010986 16 1 0.000004418 0.000001645 -0.000003920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089179 RMS 0.000020176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038429 RMS 0.000010182 Search for a local minimum. Step number 24 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.90D-07 DEPred=-2.50D-07 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.56D-02 DXMaxT set to 2.99D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00067 0.00139 0.00339 0.00727 0.01371 Eigenvalues --- 0.01899 0.01953 0.02443 0.02866 0.03389 Eigenvalues --- 0.03833 0.04788 0.05050 0.05343 0.06766 Eigenvalues --- 0.09138 0.09435 0.10406 0.11147 0.11755 Eigenvalues --- 0.12880 0.14083 0.15956 0.16102 0.16165 Eigenvalues --- 0.19293 0.22240 0.27619 0.28442 0.29028 Eigenvalues --- 0.37040 0.37199 0.37210 0.37238 0.37249 Eigenvalues --- 0.37251 0.37324 0.37395 0.37689 0.39796 Eigenvalues --- 0.57966 0.62483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.36401258D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45077 -0.40283 -0.25325 0.28252 -0.07721 Iteration 1 RMS(Cart)= 0.00096616 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05603 0.00000 0.00000 0.00001 0.00001 2.05604 R2 2.05509 0.00001 -0.00001 0.00001 0.00001 2.05510 R3 2.91615 -0.00001 0.00006 -0.00006 0.00001 2.91616 R4 2.85937 0.00000 0.00005 -0.00003 0.00002 2.85940 R5 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R6 2.05555 0.00000 -0.00001 0.00000 0.00000 2.05554 R7 2.85706 0.00004 0.00003 0.00011 0.00014 2.85720 R8 2.03554 0.00000 0.00001 -0.00001 0.00000 2.03554 R9 2.48658 -0.00001 0.00002 -0.00005 -0.00003 2.48655 R10 2.03491 0.00000 -0.00002 0.00001 -0.00001 2.03490 R11 2.48743 0.00002 0.00004 0.00002 0.00006 2.48749 R12 2.02813 -0.00001 -0.00001 -0.00001 -0.00002 2.02811 R13 2.03155 0.00000 -0.00002 0.00001 0.00000 2.03154 R14 5.61759 0.00000 -0.00237 -0.00067 -0.00304 5.61455 R15 2.02342 0.00002 -0.00002 0.00003 0.00001 2.02343 R16 2.02893 0.00000 0.00000 -0.00002 -0.00003 2.02891 A1 1.85145 0.00000 0.00001 -0.00001 0.00000 1.85145 A2 1.90012 0.00000 0.00003 -0.00002 0.00002 1.90014 A3 1.89632 -0.00001 -0.00003 0.00000 -0.00003 1.89630 A4 1.89439 0.00000 -0.00003 0.00005 0.00002 1.89441 A5 1.88299 -0.00001 0.00001 -0.00011 -0.00010 1.88289 A6 2.03049 0.00001 0.00001 0.00007 0.00008 2.03057 A7 1.92360 0.00000 -0.00004 -0.00006 -0.00010 1.92350 A8 1.87402 0.00000 0.00006 -0.00009 -0.00003 1.87398 A9 1.97776 0.00001 0.00008 0.00012 0.00020 1.97796 A10 1.86959 0.00000 0.00001 -0.00006 -0.00004 1.86954 A11 1.92700 0.00000 -0.00002 0.00001 -0.00001 1.92699 A12 1.88758 0.00000 -0.00009 0.00007 -0.00002 1.88756 A13 1.98940 0.00000 0.00004 -0.00002 0.00002 1.98942 A14 2.21923 -0.00001 -0.00014 0.00003 -0.00012 2.21912 A15 2.07445 0.00001 0.00010 -0.00001 0.00010 2.07455 A16 2.01229 0.00000 0.00009 -0.00008 0.00000 2.01229 A17 2.18288 0.00000 -0.00008 0.00009 0.00001 2.18289 A18 2.08758 0.00000 -0.00001 -0.00001 -0.00002 2.08756 A19 2.12578 0.00000 0.00000 0.00001 0.00000 2.12578 A20 2.12793 -0.00002 -0.00016 -0.00001 -0.00017 2.12776 A21 1.21267 -0.00002 -0.00019 0.00009 -0.00011 1.21256 A22 2.02947 0.00002 0.00016 0.00000 0.00017 2.02964 A23 2.19318 0.00001 -0.00019 -0.00011 -0.00030 2.19288 A24 1.35764 -0.00002 0.00015 -0.00014 0.00001 1.35766 A25 2.14117 -0.00002 -0.00044 0.00009 -0.00035 2.14082 A26 2.11227 0.00000 0.00019 -0.00009 0.00011 2.11238 A27 2.02959 0.00002 0.00024 0.00000 0.00025 2.02984 A28 2.33661 0.00004 0.00195 0.00038 0.00232 2.33894 D1 -3.09310 0.00000 0.00070 -0.00009 0.00062 -3.09248 D2 1.15937 0.00001 0.00068 0.00006 0.00074 1.16011 D3 -0.92385 0.00000 0.00070 -0.00003 0.00067 -0.92318 D4 1.18214 0.00000 0.00069 -0.00010 0.00059 1.18274 D5 -0.84858 0.00000 0.00067 0.00005 0.00072 -0.84786 D6 -2.93179 -0.00001 0.00069 -0.00004 0.00065 -2.93115 D7 -0.94434 0.00000 0.00070 -0.00004 0.00066 -0.94368 D8 -2.97506 0.00000 0.00068 0.00011 0.00078 -2.97428 D9 1.22491 0.00000 0.00070 0.00001 0.00071 1.22562 D10 -0.98578 0.00000 -0.00153 -0.00044 -0.00196 -0.98774 D11 2.17140 0.00000 -0.00164 -0.00053 -0.00218 2.16923 D12 1.01419 -0.00001 -0.00152 -0.00051 -0.00203 1.01217 D13 -2.11181 -0.00001 -0.00164 -0.00060 -0.00224 -2.11405 D14 -3.13651 0.00000 -0.00155 -0.00047 -0.00202 -3.13853 D15 0.02067 0.00000 -0.00167 -0.00056 -0.00223 0.01844 D16 0.74696 0.00001 0.00017 0.00047 0.00064 0.74759 D17 -2.42662 0.00000 -0.00001 0.00030 0.00029 -2.42633 D18 2.91436 0.00000 0.00015 0.00049 0.00064 2.91500 D19 -0.25922 0.00000 -0.00002 0.00032 0.00030 -0.25892 D20 -1.32846 0.00000 0.00010 0.00047 0.00057 -1.32789 D21 1.78114 0.00000 -0.00007 0.00030 0.00023 1.78137 D22 -0.03590 -0.00001 -0.00018 0.00007 -0.00011 -0.03601 D23 3.12448 0.00000 0.00007 -0.00002 0.00006 3.12454 D24 3.12195 -0.00001 -0.00031 -0.00003 -0.00033 3.12163 D25 -0.00085 -0.00001 -0.00005 -0.00011 -0.00016 -0.00101 D26 -3.10954 0.00000 0.00013 0.00008 0.00021 -3.10933 D27 0.03081 0.00002 0.00029 0.00027 0.00056 0.03137 D28 1.07884 0.00000 0.00045 0.00016 0.00061 1.07946 D29 -0.00121 -0.00001 -0.00005 -0.00010 -0.00015 -0.00136 D30 3.13913 0.00002 0.00011 0.00009 0.00021 3.13934 D31 -2.09601 0.00000 0.00027 -0.00002 0.00026 -2.09576 D32 0.43193 0.00000 -0.00152 -0.00070 -0.00221 0.42971 D33 -1.57665 0.00001 -0.00140 -0.00077 -0.00217 -1.57882 D34 2.72175 -0.00001 -0.00170 -0.00067 -0.00237 2.71938 D35 -0.68866 0.00000 0.00155 0.00062 0.00217 -0.68649 D36 2.43497 -0.00001 0.00131 0.00070 0.00201 2.43699 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004813 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-6.225561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519583 -0.155292 -0.022793 2 1 0 -2.827241 -0.973510 -0.209725 3 1 0 -3.213337 0.654689 -0.680686 4 6 0 -3.357232 0.311777 1.439003 5 1 0 -4.072521 1.094756 1.663582 6 1 0 -2.365188 0.748062 1.532260 7 6 0 -4.907673 -0.591549 -0.438052 8 1 0 -4.977211 -0.912503 -1.463931 9 6 0 -3.473592 -0.812511 2.443228 10 1 0 -2.961840 -1.721852 2.177220 11 6 0 -4.108285 -0.736167 3.593901 12 1 0 -4.133329 -1.559689 4.281656 13 1 0 -4.629359 0.153786 3.897532 14 6 0 -5.993919 -0.598038 0.304530 15 1 0 -5.990850 -0.308704 1.335446 16 1 0 -6.937432 -0.915406 -0.097699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088008 0.000000 3 H 1.087511 1.738363 0.000000 4 C 1.543165 2.156654 2.152063 0.000000 5 H 2.170765 3.055769 2.535241 1.084034 0.000000 6 H 2.137023 2.492351 2.371752 1.087746 1.747120 7 C 1.513127 2.127493 2.117252 2.596768 2.820987 8 H 2.185161 2.489804 2.486125 3.542629 3.824774 9 C 2.552511 2.735297 3.461105 1.511963 2.145747 10 H 2.757761 2.505123 3.725429 2.199306 3.070947 11 C 3.710049 4.020569 4.583395 2.511146 2.660769 12 H 4.569167 4.714019 5.511324 3.490757 3.728819 13 H 4.086083 4.624714 4.818309 2.772658 2.487172 14 C 2.534857 3.230060 3.204936 3.011132 2.899025 15 H 2.824095 3.583008 3.564758 2.707706 2.399451 16 H 3.502153 4.112128 4.083376 4.084761 3.917982 6 7 8 9 10 6 H 0.000000 7 C 3.484382 0.000000 8 H 4.307819 1.077161 0.000000 9 C 2.119861 3.226018 4.187692 0.000000 10 H 2.621534 3.450145 4.239664 1.076825 0.000000 11 C 3.080858 4.112978 5.134959 1.316325 2.071930 12 H 4.001401 4.879810 5.843180 2.091254 2.413987 13 H 3.327783 4.407978 5.477523 2.093925 3.042714 14 C 4.060418 1.315827 2.063986 3.312413 3.736768 15 H 3.781656 2.097277 3.037853 2.795996 3.446807 16 H 5.131210 2.083422 2.389365 4.297102 4.650908 11 12 13 14 15 11 C 0.000000 12 H 1.073229 0.000000 13 H 1.075047 1.824717 0.000000 14 C 3.794030 4.494897 3.916239 0.000000 15 H 2.971094 3.700743 2.937999 1.070753 0.000000 16 H 4.654473 5.239928 4.736269 1.073652 1.821540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957190 -1.093852 -0.093392 2 1 0 0.871794 -1.546504 -1.079077 3 1 0 1.511208 -1.803286 0.516892 4 6 0 -0.455862 -0.930436 0.504887 5 1 0 -0.399923 -0.435430 1.467680 6 1 0 -0.851591 -1.928316 0.680460 7 6 0 1.786888 0.166149 -0.209798 8 1 0 2.764254 0.009158 -0.634514 9 6 0 -1.412216 -0.198661 -0.409402 10 1 0 -1.367470 -0.485194 -1.446440 11 6 0 -2.286148 0.706175 -0.021812 12 1 0 -2.961316 1.172946 -0.713256 13 1 0 -2.364140 1.018148 1.004013 14 6 0 1.442924 1.381041 0.160510 15 1 0 0.481324 1.609004 0.572663 16 1 0 2.119209 2.206975 0.045622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995467 2.3984657 1.8685741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9201273215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160199 A.U. after 8 cycles Convg = 0.5543D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001170 -0.000004118 0.000013750 2 1 0.000001054 -0.000001165 -0.000001774 3 1 0.000001247 0.000003356 0.000002035 4 6 0.000002299 -0.000002052 -0.000016152 5 1 -0.000002591 0.000002183 0.000004204 6 1 -0.000001395 -0.000002685 0.000005375 7 6 0.000015084 -0.000005337 -0.000013266 8 1 0.000001197 0.000000339 0.000000402 9 6 -0.000008473 0.000006546 -0.000000007 10 1 0.000000644 -0.000000847 -0.000002921 11 6 0.000014192 -0.000000172 0.000012454 12 1 -0.000000614 -0.000001422 -0.000004625 13 1 -0.000004266 0.000001350 -0.000009599 14 6 -0.000018130 0.000009671 0.000009250 15 1 0.000002293 -0.000003564 0.000000478 16 1 -0.000001371 -0.000002085 0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018130 RMS 0.000006693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018789 RMS 0.000003429 Search for a local minimum. Step number 25 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -8.50D-08 DEPred=-6.23D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 8.51D-03 DXMaxT set to 2.99D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00066 0.00144 0.00299 0.00722 0.01380 Eigenvalues --- 0.01815 0.01973 0.02463 0.02825 0.03502 Eigenvalues --- 0.03847 0.04502 0.05027 0.05318 0.06823 Eigenvalues --- 0.08977 0.09378 0.10140 0.10960 0.11261 Eigenvalues --- 0.12818 0.14030 0.15956 0.16113 0.16195 Eigenvalues --- 0.19329 0.22084 0.27852 0.28530 0.28755 Eigenvalues --- 0.37043 0.37192 0.37213 0.37238 0.37251 Eigenvalues --- 0.37252 0.37311 0.37473 0.37683 0.39695 Eigenvalues --- 0.57748 0.62858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.98975604D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96667 0.10288 -0.12901 0.05290 0.00656 Iteration 1 RMS(Cart)= 0.00007730 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R2 2.05510 0.00000 0.00000 0.00001 0.00001 2.05510 R3 2.91616 -0.00001 0.00000 -0.00004 -0.00003 2.91613 R4 2.85940 0.00000 0.00001 0.00000 0.00001 2.85940 R5 2.04853 0.00000 0.00000 0.00001 0.00001 2.04854 R6 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R7 2.85720 -0.00001 0.00000 -0.00002 -0.00002 2.85718 R8 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R9 2.48655 0.00002 0.00001 0.00002 0.00003 2.48658 R10 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.48749 -0.00001 0.00001 -0.00002 -0.00001 2.48749 R12 2.02811 0.00000 0.00000 0.00000 -0.00001 2.02810 R13 2.03154 0.00000 0.00000 0.00000 0.00000 2.03154 R14 5.61455 0.00000 0.00023 0.00000 0.00023 5.61478 R15 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R16 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A2 1.90014 0.00000 0.00002 0.00000 0.00002 1.90016 A3 1.89630 0.00000 0.00001 0.00000 0.00000 1.89630 A4 1.89441 0.00000 -0.00002 -0.00001 -0.00003 1.89439 A5 1.88289 0.00000 -0.00002 0.00003 0.00001 1.88289 A6 2.03057 0.00000 0.00001 -0.00001 0.00000 2.03057 A7 1.92350 0.00000 0.00001 0.00002 0.00003 1.92353 A8 1.87398 0.00000 0.00000 0.00003 0.00003 1.87402 A9 1.97796 0.00000 0.00001 0.00000 0.00000 1.97796 A10 1.86954 0.00000 0.00000 0.00000 0.00000 1.86955 A11 1.92699 0.00000 -0.00001 -0.00001 -0.00002 1.92697 A12 1.88756 0.00000 -0.00001 -0.00004 -0.00005 1.88751 A13 1.98942 0.00000 0.00000 0.00001 0.00001 1.98943 A14 2.21912 0.00000 0.00000 -0.00003 -0.00003 2.21908 A15 2.07455 0.00000 0.00000 0.00002 0.00002 2.07457 A16 2.01229 0.00000 0.00002 -0.00002 -0.00001 2.01228 A17 2.18289 0.00000 -0.00002 0.00001 -0.00001 2.18288 A18 2.08756 0.00000 0.00001 0.00001 0.00002 2.08757 A19 2.12578 0.00000 0.00000 0.00000 0.00000 2.12578 A20 2.12776 -0.00001 -0.00002 -0.00003 -0.00005 2.12771 A21 1.21256 0.00000 -0.00014 0.00001 -0.00012 1.21244 A22 2.02964 0.00001 0.00002 0.00003 0.00005 2.02970 A23 2.19288 0.00000 -0.00008 0.00007 -0.00001 2.19288 A24 1.35766 -0.00001 0.00016 -0.00017 -0.00001 1.35765 A25 2.14082 0.00000 -0.00003 -0.00002 -0.00005 2.14077 A26 2.11238 0.00000 0.00001 0.00001 0.00003 2.11241 A27 2.02984 0.00000 0.00002 0.00001 0.00002 2.02987 A28 2.33894 0.00000 0.00017 -0.00007 0.00010 2.33904 D1 -3.09248 0.00000 0.00008 -0.00002 0.00005 -3.09242 D2 1.16011 0.00000 0.00007 -0.00005 0.00002 1.16013 D3 -0.92318 0.00000 0.00008 -0.00002 0.00006 -0.92312 D4 1.18274 0.00000 0.00007 -0.00002 0.00006 1.18279 D5 -0.84786 0.00000 0.00006 -0.00005 0.00002 -0.84784 D6 -2.93115 0.00000 0.00007 -0.00002 0.00006 -2.93109 D7 -0.94368 0.00000 0.00010 -0.00003 0.00007 -0.94361 D8 -2.97428 0.00000 0.00010 -0.00006 0.00003 -2.97425 D9 1.22562 0.00000 0.00011 -0.00003 0.00007 1.22569 D10 -0.98774 0.00000 -0.00019 0.00019 0.00000 -0.98774 D11 2.16923 0.00000 -0.00017 0.00022 0.00005 2.16928 D12 1.01217 0.00000 -0.00019 0.00020 0.00001 1.01217 D13 -2.11405 0.00000 -0.00017 0.00023 0.00005 -2.11400 D14 -3.13853 0.00000 -0.00022 0.00019 -0.00003 -3.13856 D15 0.01844 0.00000 -0.00020 0.00022 0.00002 0.01846 D16 0.74759 0.00000 -0.00018 0.00002 -0.00016 0.74744 D17 -2.42633 0.00000 -0.00021 0.00001 -0.00020 -2.42653 D18 2.91500 0.00000 -0.00017 0.00004 -0.00013 2.91487 D19 -0.25892 0.00000 -0.00020 0.00003 -0.00017 -0.25909 D20 -1.32789 0.00000 -0.00018 0.00001 -0.00016 -1.32806 D21 1.78137 0.00000 -0.00021 0.00000 -0.00021 1.78116 D22 -0.03601 0.00000 -0.00001 -0.00012 -0.00012 -0.03613 D23 3.12454 0.00000 0.00004 -0.00003 0.00001 3.12455 D24 3.12163 0.00000 0.00001 -0.00009 -0.00007 3.12155 D25 -0.00101 0.00000 0.00006 0.00000 0.00006 -0.00095 D26 -3.10933 0.00000 0.00002 -0.00002 0.00000 -3.10933 D27 0.03137 0.00001 0.00006 0.00009 0.00014 0.03151 D28 1.07946 0.00000 0.00017 -0.00011 0.00006 1.07952 D29 -0.00136 0.00000 -0.00002 -0.00003 -0.00005 -0.00141 D30 3.13934 0.00000 0.00003 0.00007 0.00010 3.13944 D31 -2.09576 0.00000 0.00014 -0.00012 0.00002 -2.09574 D32 0.42971 0.00000 -0.00034 0.00024 -0.00010 0.42961 D33 -1.57882 0.00000 -0.00026 0.00024 -0.00002 -1.57884 D34 2.71938 0.00000 -0.00039 0.00031 -0.00008 2.71930 D35 -0.68649 0.00000 0.00028 -0.00014 0.00014 -0.68635 D36 2.43699 0.00000 0.00024 -0.00022 0.00002 2.43700 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.556524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.088 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5432 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5131 -DE/DX = 0.0 ! ! R5 R(4,5) 1.084 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,9) 1.512 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0732 -DE/DX = 0.0 ! ! R13 R(11,13) 1.075 -DE/DX = 0.0 ! ! R14 R(11,15) 2.9711 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0802 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.87 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.6497 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.542 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8814 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.343 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2086 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.3713 -DE/DX = 0.0 ! ! A9 A(1,4,9) 113.3286 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.1169 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.4081 -DE/DX = 0.0 ! ! A12 A(6,4,9) 108.1493 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9853 -DE/DX = 0.0 ! ! A14 A(1,7,14) 127.1462 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.863 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.2958 -DE/DX = 0.0 ! ! A17 A(4,9,11) 125.0705 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6082 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.7983 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.9116 -DE/DX = 0.0 ! ! A21 A(9,11,15) 69.4746 -DE/DX = 0.0 ! ! A22 A(12,11,13) 116.29 -DE/DX = 0.0 ! ! A23 A(12,11,15) 125.643 -DE/DX = 0.0 ! ! A24 A(13,11,15) 77.7879 -DE/DX = 0.0 ! ! A25 A(7,14,15) 122.6599 -DE/DX = 0.0 ! ! A26 A(7,14,16) 121.0305 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.3013 -DE/DX = 0.0 ! ! A28 A(11,15,14) 134.0114 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.1859 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.4694 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -52.8941 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.7658 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -48.5789 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -167.9424 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -54.069 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -170.4136 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 70.2228 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -56.5933 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 124.2877 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 57.9929 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -121.1262 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -179.8247 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 1.0563 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 42.834 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) -139.0185 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 167.0172 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -14.8352 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -76.0826 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 102.065 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -2.063 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 179.023 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.8561 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0579 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) -178.1515 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 1.7972 -DE/DX = 0.0 ! ! D28 D(4,9,11,15) 61.8483 -DE/DX = 0.0 ! ! D29 D(10,9,11,12) -0.0779 -DE/DX = 0.0 ! ! D30 D(10,9,11,13) 179.8708 -DE/DX = 0.0 ! ! D31 D(10,9,11,15) -120.0781 -DE/DX = 0.0 ! ! D32 D(9,11,15,14) 24.6206 -DE/DX = 0.0 ! ! D33 D(12,11,15,14) -90.4599 -DE/DX = 0.0 ! ! D34 D(13,11,15,14) 155.8093 -DE/DX = 0.0 ! ! D35 D(7,14,15,11) -39.3328 -DE/DX = 0.0 ! ! D36 D(16,14,15,11) 139.6291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519583 -0.155292 -0.022793 2 1 0 -2.827241 -0.973510 -0.209725 3 1 0 -3.213337 0.654689 -0.680686 4 6 0 -3.357232 0.311777 1.439003 5 1 0 -4.072521 1.094756 1.663582 6 1 0 -2.365188 0.748062 1.532260 7 6 0 -4.907673 -0.591549 -0.438052 8 1 0 -4.977211 -0.912503 -1.463931 9 6 0 -3.473592 -0.812511 2.443228 10 1 0 -2.961840 -1.721852 2.177220 11 6 0 -4.108285 -0.736167 3.593901 12 1 0 -4.133329 -1.559689 4.281656 13 1 0 -4.629359 0.153786 3.897532 14 6 0 -5.993919 -0.598038 0.304530 15 1 0 -5.990850 -0.308704 1.335446 16 1 0 -6.937432 -0.915406 -0.097699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088008 0.000000 3 H 1.087511 1.738363 0.000000 4 C 1.543165 2.156654 2.152063 0.000000 5 H 2.170765 3.055769 2.535241 1.084034 0.000000 6 H 2.137023 2.492351 2.371752 1.087746 1.747120 7 C 1.513127 2.127493 2.117252 2.596768 2.820987 8 H 2.185161 2.489804 2.486125 3.542629 3.824774 9 C 2.552511 2.735297 3.461105 1.511963 2.145747 10 H 2.757761 2.505123 3.725429 2.199306 3.070947 11 C 3.710049 4.020569 4.583395 2.511146 2.660769 12 H 4.569167 4.714019 5.511324 3.490757 3.728819 13 H 4.086083 4.624714 4.818309 2.772658 2.487172 14 C 2.534857 3.230060 3.204936 3.011132 2.899025 15 H 2.824095 3.583008 3.564758 2.707706 2.399451 16 H 3.502153 4.112128 4.083376 4.084761 3.917982 6 7 8 9 10 6 H 0.000000 7 C 3.484382 0.000000 8 H 4.307819 1.077161 0.000000 9 C 2.119861 3.226018 4.187692 0.000000 10 H 2.621534 3.450145 4.239664 1.076825 0.000000 11 C 3.080858 4.112978 5.134959 1.316325 2.071930 12 H 4.001401 4.879810 5.843180 2.091254 2.413987 13 H 3.327783 4.407978 5.477523 2.093925 3.042714 14 C 4.060418 1.315827 2.063986 3.312413 3.736768 15 H 3.781656 2.097277 3.037853 2.795996 3.446807 16 H 5.131210 2.083422 2.389365 4.297102 4.650908 11 12 13 14 15 11 C 0.000000 12 H 1.073229 0.000000 13 H 1.075047 1.824717 0.000000 14 C 3.794030 4.494897 3.916239 0.000000 15 H 2.971094 3.700743 2.937999 1.070753 0.000000 16 H 4.654473 5.239928 4.736269 1.073652 1.821540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957190 -1.093852 -0.093392 2 1 0 0.871794 -1.546504 -1.079077 3 1 0 1.511208 -1.803286 0.516892 4 6 0 -0.455862 -0.930436 0.504887 5 1 0 -0.399923 -0.435430 1.467680 6 1 0 -0.851591 -1.928316 0.680460 7 6 0 1.786888 0.166149 -0.209798 8 1 0 2.764254 0.009158 -0.634514 9 6 0 -1.412216 -0.198661 -0.409402 10 1 0 -1.367470 -0.485194 -1.446440 11 6 0 -2.286148 0.706175 -0.021812 12 1 0 -2.961316 1.172946 -0.713256 13 1 0 -2.364140 1.018148 1.004013 14 6 0 1.442924 1.381041 0.160510 15 1 0 0.481324 1.609004 0.572663 16 1 0 2.119209 2.206975 0.045622 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995467 2.3984657 1.8685741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17271 -11.17042 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54387 -0.48577 -0.47724 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42511 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61772 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96030 0.97485 1.02561 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14123 Alpha virt. eigenvalues -- 1.20392 1.23741 1.29959 1.34393 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37801 1.39579 1.41214 1.43922 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57861 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73035 1.77555 2.02163 2.05143 2.26909 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439349 0.382863 0.388652 0.254152 -0.039266 -0.046789 2 H 0.382863 0.519209 -0.029126 -0.043155 0.003138 -0.000899 3 H 0.388652 -0.029126 0.507672 -0.040380 -0.001614 -0.002448 4 C 0.254152 -0.043155 -0.040380 5.445774 0.390943 0.388915 5 H -0.039266 0.003138 -0.001614 0.390943 0.491472 -0.023217 6 H -0.046789 -0.000899 -0.002448 0.388915 -0.023217 0.501119 7 C 0.263883 -0.049253 -0.050228 -0.071125 -0.001168 0.003430 8 H -0.042549 -0.000601 -0.000553 0.002197 0.000004 -0.000030 9 C -0.084690 -0.002434 0.003670 0.264614 -0.049044 -0.050409 10 H -0.000977 0.002456 -0.000016 -0.040460 0.002112 0.000518 11 C 0.001826 0.000102 -0.000045 -0.079092 0.001948 -0.000593 12 H -0.000067 0.000000 0.000000 0.002574 0.000043 -0.000070 13 H 0.000025 0.000003 0.000000 -0.001588 0.002021 0.000127 14 C -0.069258 0.001095 0.000786 -0.002009 0.001616 -0.000061 15 H -0.003629 0.000062 0.000054 -0.001657 0.000411 0.000124 16 H 0.002569 -0.000053 -0.000055 -0.000003 -0.000025 0.000000 7 8 9 10 11 12 1 C 0.263883 -0.042549 -0.084690 -0.000977 0.001826 -0.000067 2 H -0.049253 -0.000601 -0.002434 0.002456 0.000102 0.000000 3 H -0.050228 -0.000553 0.003670 -0.000016 -0.000045 0.000000 4 C -0.071125 0.002197 0.264614 -0.040460 -0.079092 0.002574 5 H -0.001168 0.000004 -0.049044 0.002112 0.001948 0.000043 6 H 0.003430 -0.000030 -0.050409 0.000518 -0.000593 -0.000070 7 C 5.253998 0.404304 0.004361 0.000289 0.000093 0.000000 8 H 0.404304 0.466381 -0.000058 -0.000009 0.000000 0.000000 9 C 0.004361 -0.000058 5.271366 0.398273 0.546565 -0.050906 10 H 0.000289 -0.000009 0.398273 0.456237 -0.039817 -0.002193 11 C 0.000093 0.000000 0.546565 -0.039817 5.197721 0.396761 12 H 0.000000 0.000000 -0.050906 -0.002193 0.396761 0.465360 13 H -0.000004 0.000000 -0.055815 0.002297 0.400336 -0.021722 14 C 0.547560 -0.045010 -0.003297 -0.000007 -0.001603 0.000009 15 H -0.048623 0.002184 0.001549 0.000087 0.002510 0.000011 16 H -0.052787 -0.002799 0.000031 0.000000 0.000015 0.000000 13 14 15 16 1 C 0.000025 -0.069258 -0.003629 0.002569 2 H 0.000003 0.001095 0.000062 -0.000053 3 H 0.000000 0.000786 0.000054 -0.000055 4 C -0.001588 -0.002009 -0.001657 -0.000003 5 H 0.002021 0.001616 0.000411 -0.000025 6 H 0.000127 -0.000061 0.000124 0.000000 7 C -0.000004 0.547560 -0.048623 -0.052787 8 H 0.000000 -0.045010 0.002184 -0.002799 9 C -0.055815 -0.003297 0.001549 0.000031 10 H 0.002297 -0.000007 0.000087 0.000000 11 C 0.400336 -0.001603 0.002510 0.000015 12 H -0.021722 0.000009 0.000011 0.000000 13 H 0.472049 -0.000025 0.000276 0.000000 14 C -0.000025 5.207956 0.394868 0.396978 15 H 0.000276 0.394868 0.450777 -0.021076 16 H 0.000000 0.396978 -0.021076 0.469750 Mulliken atomic charges: 1 1 C -0.446095 2 H 0.216592 3 H 0.223631 4 C -0.469703 5 H 0.220625 6 H 0.230283 7 C -0.204730 8 H 0.216541 9 C -0.193775 10 H 0.221210 11 C -0.426728 12 H 0.210199 13 H 0.202020 14 C -0.429600 15 H 0.222072 16 H 0.207457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005872 4 C -0.018795 7 C 0.011812 9 C 0.027435 11 C -0.014509 14 C -0.000071 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5198 Z= -0.0290 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0982 YY= -37.8972 ZZ= -38.9859 XY= -1.4899 XZ= -0.7028 YZ= 0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4378 YY= 0.7633 ZZ= -0.3255 XY= -1.4899 XZ= -0.7028 YZ= 0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2934 YYY= 0.1510 ZZZ= -0.6328 XYY= 1.6969 XXY= 5.1657 XXZ= -4.5761 XZZ= -4.3003 YZZ= -1.6715 YYZ= 1.5570 XYZ= -0.5762 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4334 YYYY= -260.9312 ZZZZ= -88.6424 XXXY= -16.2476 XXXZ= -5.1125 YYYX= 5.9764 YYYZ= 0.4073 ZZZX= -0.1253 ZZZY= 3.3084 XXYY= -137.9773 XXZZ= -116.5464 YYZZ= -60.3692 XXYZ= -2.5637 YYXZ= 0.1679 ZZXY= -5.1089 N-N= 2.209201273215D+02 E-N=-9.800693553932D+02 KE= 2.312718712542D+02 1|1|UNPC-CHWS-103|FOpt|RHF|3-21G|C6H10|DL2310|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Hexadienegauche3-21G||0,1|C,-3.5195833199,-0. 1552923249,-0.0227928126|H,-2.8272412375,-0.973509831,-0.2097247882|H, -3.2133367883,0.6546885985,-0.6806860852|C,-3.3572315859,0.3117768938, 1.4390028644|H,-4.0725205919,1.0947562407,1.6635818059|H,-2.3651879128 ,0.7480616926,1.5322600277|C,-4.9076732056,-0.5915487813,-0.4380522907 |H,-4.9772111314,-0.9125033334,-1.4639312654|C,-3.4735919321,-0.812510 7276,2.4432283804|H,-2.9618396491,-1.7218516451,2.1772203315|C,-4.1082 845497,-0.7361672484,3.5939014146|H,-4.1333293776,-1.5596889287,4.2816 557125|H,-4.629358536,0.1537858478,3.8975315887|C,-5.9939191395,-0.598 0381517,0.3045296405|H,-5.9908504682,-0.308704129,1.3354462328|H,-6.93 74324645,-0.9154061422,-0.0976988469||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6891602|RMSD=5.543e-009|RMSF=6.693e-006|Dipole=0.1722562,0. 0495217,-0.1111705|Quadrupole=0.0014603,-0.5824758,0.5810155,-0.250715 1,-1.334139,0.2711485|PG=C01 [X(C6H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:13:14 2012.