Entering Link 1 = C:\G09W\l1.exe PID= 3116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis1opt.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; --------- cis 1 opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.06936 -1.12225 -0.04961 H -3.84287 -1.15884 -0.78801 C -2.89856 0.13372 0.82501 H -3.21585 0.99603 0.27669 H -3.49198 0.03551 1.70994 C -1.41702 0.28998 1.21517 H -0.8236 0.3882 0.33023 H -1.29835 1.16264 1.82286 C -0.96036 -0.9511 2.00434 H 0.05891 -1.27259 1.95295 C -2.23997 -2.18115 0.11594 H -1.46645 -2.14455 0.85433 H -2.35864 -3.05381 -0.49175 C -1.84944 -1.63606 2.76389 H -2.86871 -1.31457 2.81527 H -1.53215 -2.49837 3.31221 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.7329 estimate D2E/DX2 ! ! R12 R(9,14) 1.3552 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -0.0002 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 179.9998 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) -60.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 180.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 30.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -150.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) -0.0002 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.9998 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069357 -1.122247 -0.049611 2 1 0 -3.842873 -1.158844 -0.788010 3 6 0 -2.898559 0.133724 0.825012 4 1 0 -3.215849 0.996031 0.276692 5 1 0 -3.491981 0.035506 1.709943 6 6 0 -1.417018 0.289980 1.215166 7 1 0 -0.823596 0.388198 0.330234 8 1 0 -1.298347 1.162635 1.822858 9 6 0 -0.960358 -0.951097 2.004337 10 1 0 0.058908 -1.272585 1.952954 11 6 0 -2.239968 -2.181150 0.115935 12 1 0 -1.466451 -2.144552 0.854334 13 1 0 -2.358640 -3.053806 -0.491755 14 6 0 -1.849442 -1.636065 2.763887 15 1 0 -2.868708 -1.314575 2.815272 16 1 0 -1.532153 -2.498371 3.312207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.572092 2.148263 2.468846 3.024610 8 H 3.444314 4.322095 2.148263 2.468846 2.468846 9 C 2.948875 4.018613 2.514809 3.444314 2.732978 10 H 3.717379 4.769666 3.463607 4.322095 3.791962 11 C 1.355200 2.105120 2.509019 3.327561 3.003658 12 H 2.105120 3.052261 2.691159 3.641061 3.096368 13 H 2.105120 2.425200 3.490808 4.210285 3.959266 14 C 3.109335 4.100911 2.827019 3.870547 2.569607 15 H 2.878333 3.735892 2.461625 3.450187 1.852819 16 H 3.944430 4.893418 3.870547 4.925447 3.581719 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 2.483995 2.790944 1.070000 0.000000 11 C 2.827019 2.941697 3.870547 2.591620 3.079766 12 H 2.461624 2.665102 3.450187 1.732909 2.072200 13 H 3.870547 3.857385 4.925448 3.550642 3.872195 14 C 2.509019 3.327561 3.003658 1.355200 2.105120 15 H 2.691159 3.641062 3.096367 2.105120 3.052261 16 H 3.490808 4.210284 3.959267 2.105120 2.425200 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 2.731533 2.012867 3.587266 0.000000 15 H 2.903909 2.549602 3.771144 1.070000 0.000000 16 H 3.289040 2.484078 3.932139 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 -1.549506 -0.249124 0.138712 2 1 0 -2.595358 -0.306616 0.357317 3 6 0 -0.759829 1.027256 0.483477 4 1 0 -1.409960 1.875188 0.426559 5 1 0 -0.365679 0.945936 1.474907 6 6 0 0.398271 1.200287 -0.516755 7 1 0 0.004121 1.281607 -1.508185 8 1 0 0.946943 2.087122 -0.277211 9 6 0 1.333974 -0.020102 -0.434835 10 1 0 1.876742 -0.337184 -1.300723 11 6 0 -0.919806 -1.299524 -0.441552 12 1 0 0.126046 -1.242032 -0.660157 13 1 0 -1.468478 -2.186360 -0.681094 14 6 0 1.469954 -0.692446 0.733937 15 1 0 0.927188 -0.375362 1.599826 16 1 0 2.120085 -1.540379 0.790856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8463784 3.5072426 2.6269727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 232.2807596952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.630289178 A.U. after 12 cycles Convg = 0.8537D-08 -V/T = 2.0010 ********************************************************************** 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 -- -11.17684 -11.16722 -11.16686 -11.16474 -11.15463 Alpha occ. eigenvalues -- -11.13693 -1.11246 -1.02105 -0.97339 -0.87634 Alpha occ. eigenvalues -- -0.75804 -0.73771 -0.66927 -0.65128 -0.58907 Alpha occ. eigenvalues -- -0.58100 -0.55067 -0.52846 -0.49882 -0.48149 Alpha occ. eigenvalues -- -0.46837 -0.35416 -0.31386 Alpha virt. eigenvalues -- 0.15370 0.20997 0.28023 0.29417 0.30510 Alpha virt. eigenvalues -- 0.33871 0.36100 0.36506 0.37411 0.39041 Alpha virt. eigenvalues -- 0.39605 0.42717 0.43149 0.50733 0.51365 Alpha virt. eigenvalues -- 0.57605 0.61017 0.87591 0.93801 0.95065 Alpha virt. eigenvalues -- 0.96059 0.99209 1.01819 1.03589 1.04184 Alpha virt. eigenvalues -- 1.05953 1.08599 1.11320 1.14947 1.15981 Alpha virt. eigenvalues -- 1.20879 1.26070 1.32598 1.34205 1.35693 Alpha virt. eigenvalues -- 1.36349 1.39545 1.41076 1.41770 1.45306 Alpha virt. eigenvalues -- 1.49442 1.54248 1.56741 1.66499 1.72357 Alpha virt. eigenvalues -- 1.84269 1.92653 2.03629 2.11398 2.39886 Alpha virt. eigenvalues -- 2.56163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309064 0.405088 0.269860 -0.042201 -0.048525 -0.091770 2 H 0.405088 0.446138 -0.031905 -0.001576 0.000695 0.001996 3 C 0.269860 -0.031905 5.457195 0.393064 0.381240 0.266641 4 H -0.042201 -0.001576 0.393064 0.488336 -0.024929 -0.038395 5 H -0.048525 0.000695 0.381240 -0.024929 0.508323 -0.044353 6 C -0.091770 0.001996 0.266641 -0.038395 -0.044353 5.425646 7 H -0.000357 0.000023 -0.043539 -0.002195 0.003360 0.384268 8 H 0.004000 -0.000026 -0.042344 -0.001859 -0.000335 0.388068 9 C 0.008518 -0.000087 -0.082531 0.003849 -0.003725 0.259669 10 H 0.000111 0.000000 0.002083 -0.000025 -0.000030 -0.028886 11 C 0.530430 -0.039917 -0.082876 0.002396 -0.000422 -0.004662 12 H -0.060186 0.001947 -0.000934 -0.000099 0.000571 -0.006656 13 H -0.048824 -0.001982 0.002760 -0.000043 -0.000073 0.000014 14 C 0.004261 -0.000111 -0.013562 0.000144 -0.000995 -0.088281 15 H -0.000323 0.000011 -0.003245 0.000150 0.001461 -0.001960 16 H -0.000050 0.000001 0.000145 -0.000001 0.000011 0.002580 7 8 9 10 11 12 1 C -0.000357 0.004000 0.008518 0.000111 0.530430 -0.060186 2 H 0.000023 -0.000026 -0.000087 0.000000 -0.039917 0.001947 3 C -0.043539 -0.042344 -0.082531 0.002083 -0.082876 -0.000934 4 H -0.002195 -0.001859 0.003849 -0.000025 0.002396 -0.000099 5 H 0.003360 -0.000335 -0.003725 -0.000030 -0.000422 0.000571 6 C 0.384268 0.388068 0.259669 -0.028886 -0.004662 -0.006656 7 H 0.493609 -0.021786 -0.047444 -0.001425 0.003890 0.000792 8 H -0.021786 0.483725 -0.044040 0.000357 -0.000135 0.000307 9 C -0.047444 -0.044040 5.536149 0.403964 -0.080426 -0.056249 10 H -0.001425 0.000357 0.403964 0.430630 -0.000632 -0.002743 11 C 0.003890 -0.000135 -0.080426 -0.000632 5.345550 0.421334 12 H 0.000792 0.000307 -0.056249 -0.002743 0.421334 0.471453 13 H -0.000065 0.000002 0.001171 0.000011 0.392241 -0.018844 14 C 0.002975 -0.000066 0.543673 -0.041346 -0.069233 -0.038709 15 H 0.000045 0.000173 -0.054962 0.001838 0.000257 0.000391 16 H -0.000041 -0.000058 -0.052855 -0.001337 0.000295 0.000548 13 14 15 16 1 C -0.048824 0.004261 -0.000323 -0.000050 2 H -0.001982 -0.000111 0.000011 0.000001 3 C 0.002760 -0.013562 -0.003245 0.000145 4 H -0.000043 0.000144 0.000150 -0.000001 5 H -0.000073 -0.000995 0.001461 0.000011 6 C 0.000014 -0.088281 -0.001960 0.002580 7 H -0.000065 0.002975 0.000045 -0.000041 8 H 0.000002 -0.000066 0.000173 -0.000058 9 C 0.001171 0.543673 -0.054962 -0.052855 10 H 0.000011 -0.041346 0.001838 -0.001337 11 C 0.392241 -0.069233 0.000257 0.000295 12 H -0.018844 -0.038709 0.000391 0.000548 13 H 0.473994 0.001598 -0.000002 -0.000010 14 C 0.001598 5.304459 0.401619 0.396448 15 H -0.000002 0.401619 0.450238 -0.017392 16 H -0.000010 0.396448 -0.017392 0.457999 Mulliken atomic charges: 1 1 C -0.239097 2 H 0.219706 3 C -0.472053 4 H 0.223384 5 H 0.227727 6 C -0.423919 7 H 0.227891 8 H 0.234019 9 C -0.334672 10 H 0.237430 11 C -0.418090 12 H 0.287078 13 H 0.198052 14 C -0.402872 15 H 0.221700 16 H 0.213717 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019391 3 C -0.020942 6 C 0.037991 9 C -0.097242 11 C 0.067039 14 C 0.032544 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.4162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0629 Y= 0.3510 Z= -0.1153 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6253 YY= -38.1207 ZZ= -39.0058 XY= -1.6717 XZ= -1.6961 YZ= 0.4650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7080 YY= 0.7966 ZZ= -0.0885 XY= -1.6717 XZ= -1.6961 YZ= 0.4650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3271 YYY= 1.0729 ZZZ= 0.8871 XYY= 0.9892 XXY= -3.3052 XXZ= -1.1143 XZZ= 3.3992 YZZ= 0.8459 YYZ= -1.3592 XYZ= -0.8471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1393 YYYY= -264.9953 ZZZZ= -126.8039 XXXY= -7.5613 XXXZ= -11.7119 YYYX= -1.0944 YYYZ= 3.2080 ZZZX= -3.7007 ZZZY= -0.8582 XXYY= -100.6414 XXZZ= -87.7037 YYZZ= -69.1255 XXYZ= 0.2041 YYXZ= 3.1586 ZZXY= -3.1124 N-N= 2.322807596952D+02 E-N=-1.002949378435D+03 KE= 2.313925918944D+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 0.035383727 -0.030530983 0.018061505 2 1 -0.004916217 0.002289470 0.001269604 3 6 0.009694927 -0.012866033 -0.020318195 4 1 -0.004677715 0.008940671 -0.002887168 5 1 -0.009240943 0.005454563 0.004120470 6 6 -0.003113101 -0.021122105 0.007697243 7 1 0.004620374 0.002772073 -0.007632609 8 1 0.004916979 0.009236563 0.005920516 9 6 -0.035420708 0.008721871 0.063219209 10 1 0.004125618 0.001808005 -0.001038011 11 6 -0.031380450 0.021656815 -0.037917840 12 1 -0.015862119 -0.021110531 -0.038379498 13 1 -0.000315341 -0.003473645 -0.003408616 14 6 0.048755836 0.039584994 0.005126469 15 1 0.000943119 -0.008911508 0.003884119 16 1 -0.003513986 -0.002450220 0.002282802 ------------------------------------------------------------------- Cartesian Forces: Max 0.063219209 RMS 0.019751874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066957126 RMS 0.018074971 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00538 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04737 0.05410 0.05676 0.07671 0.08669 Eigenvalues --- 0.08699 0.12376 0.12449 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16361 0.21983 Eigenvalues --- 0.21992 0.22000 0.28205 0.28519 0.28519 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53844 0.53930 RFO step: Lambda=-1.02337839D-01 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.16730377 RMS(Int)= 0.00610821 Iteration 2 RMS(Cart)= 0.01291824 RMS(Int)= 0.00078346 Iteration 3 RMS(Cart)= 0.00013280 RMS(Int)= 0.00078053 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00078053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00260 0.00000 0.00312 0.00312 2.02513 R2 2.91018 -0.00341 0.00000 -0.00591 -0.00688 2.90330 R3 2.56096 -0.05519 0.00000 -0.04916 -0.04938 2.51158 R4 2.02201 0.01007 0.00000 0.01209 0.01209 2.03410 R5 2.02201 0.00803 0.00000 0.00964 0.00964 2.03165 R6 2.91018 0.00889 0.00000 0.01259 0.01207 2.92225 R7 2.02201 0.00913 0.00000 0.01096 0.01096 2.03297 R8 2.02201 0.01144 0.00000 0.01373 0.01373 2.03574 R9 2.91018 0.01943 0.00000 0.02868 0.02859 2.93877 R10 2.02201 0.00344 0.00000 0.00413 0.00413 2.02613 R11 3.27472 0.06696 0.00000 0.22415 0.22517 3.49989 R12 2.56096 -0.03824 0.00000 -0.03395 -0.03395 2.52701 R13 2.02201 0.00770 0.00000 0.00977 0.01056 2.03257 R14 2.02201 0.00480 0.00000 0.00577 0.00577 2.02777 R15 2.02201 -0.00339 0.00000 -0.00407 -0.00407 2.01794 R16 2.02201 0.00210 0.00000 0.00252 0.00252 2.02453 A1 2.09440 -0.00486 0.00000 -0.00870 -0.00776 2.08663 A2 2.09440 0.00295 0.00000 0.00825 0.00918 2.10357 A3 2.09440 0.00191 0.00000 0.00045 -0.00236 2.09204 A4 1.91063 -0.01375 0.00000 -0.03852 -0.03712 1.87351 A5 1.91063 0.01546 0.00000 0.04469 0.04535 1.95598 A6 1.91063 -0.00129 0.00000 -0.00391 -0.00680 1.90384 A7 1.91063 -0.00357 0.00000 -0.01177 -0.01179 1.89885 A8 1.91063 0.01055 0.00000 0.02283 0.02334 1.93397 A9 1.91063 -0.00740 0.00000 -0.01332 -0.01261 1.89803 A10 1.91063 -0.02495 0.00000 -0.04965 -0.05017 1.86046 A11 1.91063 0.00293 0.00000 0.01633 0.01750 1.92814 A12 1.91063 0.04417 0.00000 0.08015 0.07899 1.98962 A13 1.91063 0.00450 0.00000 -0.00352 -0.00376 1.90687 A14 1.91063 0.00208 0.00000 0.01918 0.01975 1.93038 A15 1.91063 -0.02872 0.00000 -0.06248 -0.06246 1.84817 A16 2.09440 -0.02260 0.00000 -0.04111 -0.04198 2.05242 A17 2.09440 0.03939 0.00000 0.06963 0.06875 2.16315 A18 2.09440 -0.01680 0.00000 -0.02852 -0.02941 2.06499 A19 2.09440 -0.03150 0.00000 -0.06975 -0.07077 2.02362 A20 2.09440 0.01541 0.00000 0.03412 0.03438 2.12878 A21 2.09440 0.01610 0.00000 0.03563 0.03589 2.13029 A22 2.09440 0.00914 0.00000 0.01985 0.01983 2.11423 A23 2.09440 -0.00017 0.00000 -0.00036 -0.00037 2.09402 A24 2.09440 -0.00897 0.00000 -0.01949 -0.01950 2.07490 D1 -0.52360 -0.00464 0.00000 -0.03596 -0.03598 -0.55958 D2 1.57080 -0.00796 0.00000 -0.04660 -0.04651 1.52429 D3 -2.61799 -0.00835 0.00000 -0.03795 -0.03811 -2.65611 D4 2.61799 -0.01401 0.00000 -0.08261 -0.08242 2.53558 D5 -1.57080 -0.01734 0.00000 -0.09326 -0.09294 -1.66374 D6 0.52360 -0.01772 0.00000 -0.08460 -0.08455 0.43905 D7 3.14159 -0.01157 0.00000 -0.05370 -0.05371 3.08788 D8 0.00000 -0.00401 0.00000 -0.02036 -0.02048 -0.02048 D9 0.00000 -0.00220 0.00000 -0.00705 -0.00682 -0.00682 D10 3.14159 0.00536 0.00000 0.02629 0.02642 -3.11518 D11 1.04720 -0.01138 0.00000 -0.06086 -0.06102 0.98617 D12 3.14159 -0.01936 0.00000 -0.08557 -0.08555 3.05604 D13 -1.04720 -0.02569 0.00000 -0.10302 -0.10146 -1.14866 D14 -1.04720 -0.00021 0.00000 -0.02527 -0.02550 -1.07270 D15 1.04720 -0.00819 0.00000 -0.04999 -0.05003 0.99717 D16 3.14159 -0.01452 0.00000 -0.06744 -0.06594 3.07566 D17 3.14159 0.00223 0.00000 -0.01668 -0.01742 3.12417 D18 -1.04720 -0.00575 0.00000 -0.04139 -0.04195 -1.08915 D19 1.04720 -0.01208 0.00000 -0.05884 -0.05786 0.98934 D20 2.61799 -0.00932 0.00000 -0.03696 -0.03593 2.58206 D21 -0.52360 -0.02533 0.00000 -0.11661 -0.11534 -0.63894 D22 0.52360 -0.00708 0.00000 -0.03698 -0.03751 0.48609 D23 -2.61799 -0.02308 0.00000 -0.11662 -0.11692 -2.73491 D24 -1.57080 0.00373 0.00000 -0.00615 -0.00701 -1.57780 D25 1.57080 -0.01227 0.00000 -0.08579 -0.08641 1.48438 D26 0.00000 0.00968 0.00000 0.04722 0.04737 0.04737 D27 3.14159 0.00764 0.00000 0.03822 0.03837 -3.10322 D28 3.14159 -0.00632 0.00000 -0.03242 -0.03257 3.10902 D29 0.00000 -0.00836 0.00000 -0.04142 -0.04157 -0.04157 Item Value Threshold Converged? Maximum Force 0.066957 0.000450 NO RMS Force 0.018075 0.000300 NO Maximum Displacement 0.642080 0.001800 NO RMS Displacement 0.175838 0.001200 NO Predicted change in Energy=-5.183809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105714 -1.102619 -0.163917 2 1 0 -3.877965 -1.088943 -0.906802 3 6 0 -2.932154 0.104054 0.771082 4 1 0 -3.215222 0.982523 0.217188 5 1 0 -3.553736 0.030464 1.645189 6 6 0 -1.454160 0.188914 1.217903 7 1 0 -0.864289 0.243179 0.319877 8 1 0 -1.288609 1.076269 1.805863 9 6 0 -0.992228 -1.001986 2.104920 10 1 0 0.030765 -1.313001 2.025352 11 6 0 -2.266494 -2.129908 -0.081396 12 1 0 -1.488748 -2.044084 0.656597 13 1 0 -2.341826 -2.978875 -0.733331 14 6 0 -1.767310 -1.598168 3.017067 15 1 0 -2.784335 -1.303347 3.155046 16 1 0 -1.372366 -2.391691 3.618815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071651 0.000000 3 C 1.536361 2.265633 0.000000 4 H 2.122510 2.448173 1.076397 0.000000 5 H 2.181162 2.805505 1.075102 1.749341 0.000000 6 C 2.510999 3.467293 1.546389 2.175450 2.148465 7 H 2.658800 3.515898 2.121087 2.466589 3.005799 8 H 3.453905 4.330296 2.171915 2.498903 2.500065 9 C 3.102350 4.171991 2.601109 3.527536 2.799756 10 H 3.830752 4.891411 3.515698 4.367530 3.846826 11 C 1.329068 2.088478 2.482017 3.267485 3.050458 12 H 2.043081 3.010792 2.590565 3.511999 3.089537 13 H 2.104304 2.441651 3.480832 4.166410 4.022711 14 C 3.486482 4.484520 3.049406 4.073786 2.779534 15 H 3.340523 4.211960 2.772349 3.747249 2.156548 16 H 4.356061 5.334453 4.095274 5.133468 3.810566 6 7 8 9 10 6 C 0.000000 7 H 1.075799 0.000000 8 H 1.077267 1.755631 0.000000 9 C 1.555128 2.180180 2.120477 0.000000 10 H 2.261133 2.476179 2.738162 1.072183 0.000000 11 C 2.779388 2.785452 3.846762 2.770548 3.222285 12 H 2.302724 2.394766 3.331286 1.852063 2.171841 13 H 3.824937 3.697837 4.899078 3.712839 4.001831 14 C 2.555135 3.388339 2.974690 1.337235 2.073136 15 H 2.783654 3.757194 3.117702 2.098864 3.033330 16 H 3.525704 4.252490 3.914148 2.089895 2.381485 11 12 13 14 15 11 C 0.000000 12 H 1.075588 0.000000 13 H 1.073051 1.879754 0.000000 14 C 3.183143 2.418316 4.037561 0.000000 15 H 3.380224 2.910237 4.257074 1.067847 0.000000 16 H 3.815698 2.984813 4.497311 1.071335 1.842072 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 -1.640760 -0.236016 0.252516 2 1 0 -2.668781 -0.239968 0.555164 3 6 0 -0.792106 1.026379 0.468271 4 1 0 -1.448169 1.874334 0.372437 5 1 0 -0.339455 1.047066 1.443219 6 6 0 0.325359 1.072925 -0.599635 7 1 0 -0.162995 1.032751 -1.557362 8 1 0 0.881858 1.992122 -0.522891 9 6 0 1.371615 -0.070355 -0.470479 10 1 0 1.822658 -0.435028 -1.372228 11 6 0 -1.111602 -1.293491 -0.354245 12 1 0 -0.089087 -1.191045 -0.671826 13 1 0 -1.680361 -2.183469 -0.543693 14 6 0 1.802049 -0.560098 0.697029 15 1 0 1.405277 -0.207551 1.623626 16 1 0 2.551720 -1.325279 0.712812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1674001 2.9509542 2.3894699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.9054682210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.662157865 A.U. after 13 cycles Convg = 0.7549D-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 0.013839675 -0.012734962 0.009469519 2 1 -0.005584604 0.001940082 0.002839725 3 6 0.008107362 -0.013604727 -0.010033068 4 1 0.001105368 0.008370588 0.001969343 5 1 -0.008894691 -0.000485701 0.001109874 6 6 0.000105968 -0.010309900 0.011069289 7 1 0.007722713 0.000373039 -0.000321989 8 1 0.000677915 0.007790291 -0.000244113 9 6 -0.020855334 0.010684172 0.030499313 10 1 0.003343306 0.001427610 -0.003709918 11 6 -0.010876392 0.016002406 -0.013799269 12 1 -0.008946680 -0.022450617 -0.020499696 13 1 0.002215898 -0.001090119 0.001754801 14 6 0.024431805 0.018240847 -0.015281623 15 1 -0.003624605 -0.003392647 0.002429788 16 1 -0.002767704 -0.000760361 0.002748024 ------------------------------------------------------------------- Cartesian Forces: Max 0.030499313 RMS 0.010837470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033896896 RMS 0.006500749 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.19D-02 DEPred=-5.18D-02 R= 6.15D-01 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3382D+00 Trust test= 6.15D-01 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00277 0.00730 0.01231 0.01469 Eigenvalues --- 0.02679 0.02682 0.02683 0.02749 0.04066 Eigenvalues --- 0.04835 0.05352 0.05958 0.08009 0.08657 Eigenvalues --- 0.09351 0.12548 0.14369 0.15799 0.15976 Eigenvalues --- 0.15993 0.16000 0.16015 0.17974 0.21858 Eigenvalues --- 0.21970 0.26113 0.28191 0.28477 0.36073 Eigenvalues --- 0.36498 0.36972 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38646 Eigenvalues --- 0.50187 0.54977 RFO step: Lambda=-3.03617565D-02 EMin= 2.36757083D-03 Quartic linear search produced a step of 0.58775. Iteration 1 RMS(Cart)= 0.10294909 RMS(Int)= 0.03104596 Iteration 2 RMS(Cart)= 0.03099480 RMS(Int)= 0.00595966 Iteration 3 RMS(Cart)= 0.00777293 RMS(Int)= 0.00121833 Iteration 4 RMS(Cart)= 0.00002196 RMS(Int)= 0.00121825 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02513 0.00208 0.00183 0.00515 0.00699 2.03211 R2 2.90330 -0.00437 -0.00404 -0.01241 -0.01752 2.88578 R3 2.51158 -0.01467 -0.02902 0.00449 -0.02489 2.48669 R4 2.03410 0.00553 0.00711 0.01036 0.01747 2.05157 R5 2.03165 0.00608 0.00567 0.01459 0.02026 2.05191 R6 2.92225 0.00042 0.00710 -0.00696 -0.00046 2.92180 R7 2.03297 0.00452 0.00644 0.00754 0.01399 2.04695 R8 2.03574 0.00639 0.00807 0.01219 0.02026 2.05600 R9 2.93877 -0.01360 0.01680 -0.09004 -0.07332 2.86544 R10 2.02613 0.00305 0.00242 0.00795 0.01037 2.03651 R11 3.49989 0.03390 0.13234 0.32670 0.46015 3.96004 R12 2.52701 -0.02363 -0.01995 -0.03333 -0.05328 2.47373 R13 2.03257 0.00395 0.00621 0.00407 0.01104 2.04360 R14 2.02777 -0.00036 0.00339 -0.00640 -0.00301 2.02476 R15 2.01794 0.00283 -0.00239 0.01427 0.01188 2.02982 R16 2.02453 0.00109 0.00148 0.00191 0.00339 2.02792 A1 2.08663 -0.00754 -0.00456 -0.05242 -0.05577 2.03086 A2 2.10357 0.00119 0.00540 0.00327 0.00987 2.11344 A3 2.09204 0.00635 -0.00139 0.05011 0.04575 2.13778 A4 1.87351 0.00193 -0.02182 0.04905 0.02971 1.90322 A5 1.95598 -0.00466 0.02665 -0.06569 -0.04032 1.91566 A6 1.90384 0.00601 -0.00399 0.06316 0.05555 1.95939 A7 1.89885 -0.00091 -0.00693 -0.02410 -0.03066 1.86819 A8 1.93397 -0.00600 0.01372 -0.08080 -0.06638 1.86759 A9 1.89803 0.00338 -0.00741 0.05498 0.04846 1.94648 A10 1.86046 0.00265 -0.02949 0.06673 0.03710 1.89756 A11 1.92814 -0.00063 0.01029 -0.01189 -0.00095 1.92719 A12 1.98962 0.00133 0.04642 -0.04835 -0.00322 1.98640 A13 1.90687 -0.00181 -0.00221 -0.03083 -0.03305 1.87383 A14 1.93038 -0.00332 0.01161 -0.04854 -0.03646 1.89393 A15 1.84817 0.00153 -0.03671 0.06972 0.03333 1.88150 A16 2.05242 -0.00803 -0.02467 -0.02243 -0.04889 2.00353 A17 2.16315 0.00768 0.04041 -0.01365 0.02480 2.18795 A18 2.06499 0.00015 -0.01728 0.03217 0.01269 2.07767 A19 2.02362 0.00005 -0.04160 0.06575 0.01998 2.04360 A20 2.12878 0.00309 0.02021 -0.00545 0.01220 2.14098 A21 2.13029 -0.00298 0.02109 -0.05540 -0.03689 2.09340 A22 2.11423 0.00343 0.01166 0.01066 0.02224 2.13647 A23 2.09402 0.00211 -0.00022 0.01717 0.01688 2.11090 A24 2.07490 -0.00555 -0.01146 -0.02796 -0.03949 2.03541 D1 -0.55958 -0.00122 -0.02115 -0.03409 -0.05490 -0.61448 D2 1.52429 -0.00383 -0.02733 -0.07080 -0.09739 1.42690 D3 -2.65611 0.00147 -0.02240 -0.00128 -0.02489 -2.68100 D4 2.53558 -0.00131 -0.04844 -0.01036 -0.05827 2.47731 D5 -1.66374 -0.00392 -0.05463 -0.04706 -0.10076 -1.76449 D6 0.43905 0.00139 -0.04969 0.02246 -0.02826 0.41079 D7 3.08788 0.00486 -0.03157 0.16421 0.13241 -3.06290 D8 -0.02048 -0.00044 -0.01204 0.00141 -0.01057 -0.03105 D9 -0.00682 0.00518 -0.00401 0.14172 0.13763 0.13081 D10 -3.11518 -0.00012 0.01553 -0.02107 -0.00535 -3.12053 D11 0.98617 -0.00053 -0.03587 -0.02329 -0.06030 0.92587 D12 3.05604 -0.00148 -0.05028 -0.02745 -0.07868 2.97736 D13 -1.14866 0.00093 -0.05963 0.02105 -0.03849 -1.18715 D14 -1.07270 -0.00302 -0.01499 -0.07412 -0.08887 -1.16156 D15 0.99717 -0.00397 -0.02940 -0.07828 -0.10725 0.88992 D16 3.07566 -0.00156 -0.03875 -0.02979 -0.06705 3.00860 D17 3.12417 -0.00040 -0.01024 -0.03016 -0.04014 3.08403 D18 -1.08915 -0.00135 -0.02466 -0.03432 -0.05852 -1.14767 D19 0.98934 0.00107 -0.03401 0.01417 -0.01832 0.97101 D20 2.58206 -0.00076 -0.02112 -0.04527 -0.06666 2.51540 D21 -0.63894 -0.00375 -0.06779 -0.10269 -0.16919 -0.80813 D22 0.48609 -0.00268 -0.02205 -0.06268 -0.08574 0.40035 D23 -2.73491 -0.00566 -0.06872 -0.12010 -0.18827 -2.92318 D24 -1.57780 0.00033 -0.00412 -0.04091 -0.04608 -1.62388 D25 1.48438 -0.00266 -0.05079 -0.09832 -0.14861 1.33578 D26 0.04737 0.00309 0.02784 0.06238 0.09119 0.13856 D27 -3.10322 0.00219 0.02255 0.04495 0.06848 -3.03474 D28 3.10902 -0.00026 -0.01914 0.00224 -0.01788 3.09115 D29 -0.04157 -0.00116 -0.02443 -0.01518 -0.04059 -0.08216 Item Value Threshold Converged? Maximum Force 0.033897 0.000450 NO RMS Force 0.006501 0.000300 NO Maximum Displacement 0.432631 0.001800 NO RMS Displacement 0.128993 0.001200 NO Predicted change in Energy=-1.110114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097295 -1.115211 -0.226424 2 1 0 -3.900309 -1.017415 -0.934928 3 6 0 -2.920007 0.036372 0.760706 4 1 0 -3.162548 0.970196 0.262947 5 1 0 -3.618226 -0.075672 1.584688 6 6 0 -1.463125 0.157398 1.264114 7 1 0 -0.802285 0.207954 0.407343 8 1 0 -1.332192 1.077449 1.829867 9 6 0 -1.022048 -0.995278 2.145044 10 1 0 0.007712 -1.288789 2.023294 11 6 0 -2.284934 -2.149920 -0.258590 12 1 0 -1.547246 -2.221529 0.528921 13 1 0 -2.395429 -2.950322 -0.962270 14 6 0 -1.713797 -1.499740 3.135290 15 1 0 -2.729091 -1.210989 3.334208 16 1 0 -1.293571 -2.251723 3.775243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075348 0.000000 3 C 1.527089 2.224102 0.000000 4 H 2.143051 2.435117 1.085642 0.000000 5 H 2.152241 2.704610 1.085822 1.745990 0.000000 6 C 2.551813 3.486522 1.546148 2.133311 2.191244 7 H 2.723875 3.591792 2.153846 2.484493 3.065307 8 H 3.485926 4.315990 2.179014 2.411834 2.572110 9 C 3.153552 4.215578 2.565724 3.462241 2.810660 10 H 3.838285 4.908905 3.452785 4.272281 3.848565 11 C 1.315897 2.085530 2.494424 3.282884 3.078611 12 H 2.048692 3.021531 2.652605 3.587068 3.163591 13 H 2.098026 2.449804 3.487717 4.178527 4.030613 14 C 3.655551 4.645443 3.074611 4.055838 2.838871 15 H 3.580901 4.431111 2.866229 3.791846 2.267229 16 H 4.534139 5.523071 4.119236 5.119576 3.864938 6 7 8 9 10 6 C 0.000000 7 H 1.083200 0.000000 8 H 1.087987 1.749399 0.000000 9 C 1.516327 2.125010 2.119368 0.000000 10 H 2.197993 2.346835 2.726140 1.077672 0.000000 11 C 2.884044 2.863788 3.960464 2.950514 3.347352 12 H 2.491361 2.544040 3.552741 2.095562 2.349691 13 H 3.934958 3.793238 5.014922 3.919665 4.177244 14 C 2.512020 3.344962 2.914045 1.309040 2.060249 15 H 2.785757 3.780545 3.074300 2.091563 3.035562 16 H 3.484018 4.199301 3.856082 2.076037 2.385352 11 12 13 14 15 11 C 0.000000 12 H 1.081427 0.000000 13 H 1.071456 1.863921 0.000000 14 C 3.502477 2.709589 4.399864 0.000000 15 H 3.739928 3.207426 4.647185 1.074136 0.000000 16 H 4.155114 3.256358 4.913874 1.073130 1.827117 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 -1.692260 -0.092027 0.290697 2 1 0 -2.684887 0.098693 0.657700 3 6 0 -0.688656 1.051180 0.424325 4 1 0 -1.205011 1.994858 0.277804 5 1 0 -0.279794 1.065023 1.430133 6 6 0 0.429043 0.977068 -0.641427 7 1 0 -0.028456 0.906781 -1.620751 8 1 0 1.027880 1.885313 -0.627259 9 6 0 1.367989 -0.200130 -0.463014 10 1 0 1.718667 -0.641734 -1.381377 11 6 0 -1.390493 -1.233000 -0.291287 12 1 0 -0.356466 -1.386093 -0.568480 13 1 0 -2.097851 -2.029930 -0.403382 14 6 0 1.912100 -0.570444 0.668532 15 1 0 1.636421 -0.133321 1.610176 16 1 0 2.643158 -1.355470 0.698479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4005345 2.7004281 2.2525497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 226.0050900950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.677244948 A.U. after 13 cycles Convg = 0.3842D-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 0.004003787 0.006050885 -0.000877342 2 1 -0.000762525 -0.000257177 0.000627391 3 6 0.001486867 0.001843877 -0.005951783 4 1 -0.003142273 -0.001034253 -0.000792667 5 1 0.001557775 0.001271544 0.000548096 6 6 -0.002530831 -0.005611921 0.000674484 7 1 -0.001936386 0.001599954 -0.001206200 8 1 -0.002014576 -0.000345845 -0.001441146 9 6 0.014290431 0.017599067 0.011864299 10 1 -0.001338352 -0.003323379 -0.001584427 11 6 -0.003085539 -0.000588328 0.008853781 12 1 -0.002259979 -0.008774191 -0.017759982 13 1 0.001393754 -0.000751003 -0.000236745 14 6 -0.004930449 -0.006734327 0.005427496 15 1 0.000631330 -0.000393018 0.001001549 16 1 -0.001363034 -0.000551885 0.000853196 ------------------------------------------------------------------- Cartesian Forces: Max 0.017759982 RMS 0.005450007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014378632 RMS 0.003018174 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.51D-02 DEPred=-1.11D-02 R= 1.36D+00 SS= 1.41D+00 RLast= 6.88D-01 DXNew= 8.4853D-01 2.0638D+00 Trust test= 1.36D+00 RLast= 6.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00274 0.00668 0.01299 0.01576 Eigenvalues --- 0.02682 0.02687 0.02697 0.03076 0.03836 Eigenvalues --- 0.04483 0.04751 0.05320 0.05886 0.09188 Eigenvalues --- 0.09592 0.12946 0.15088 0.15729 0.15937 Eigenvalues --- 0.15999 0.16017 0.16105 0.17924 0.21799 Eigenvalues --- 0.22037 0.24988 0.28223 0.28514 0.35274 Eigenvalues --- 0.36996 0.37084 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.39594 Eigenvalues --- 0.51683 0.56975 RFO step: Lambda=-8.41857177D-03 EMin= 2.40132265D-03 Quartic linear search produced a step of 0.18675. Iteration 1 RMS(Cart)= 0.05132215 RMS(Int)= 0.01987910 Iteration 2 RMS(Cart)= 0.02473698 RMS(Int)= 0.00105681 Iteration 3 RMS(Cart)= 0.00022549 RMS(Int)= 0.00104535 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00104535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 0.00013 0.00130 0.00219 0.00350 2.03561 R2 2.88578 -0.00452 -0.00327 -0.01793 -0.02215 2.86363 R3 2.48669 0.00107 -0.00465 -0.00764 -0.01265 2.47403 R4 2.05157 0.00018 0.00326 0.00544 0.00870 2.06027 R5 2.05191 -0.00072 0.00378 0.00304 0.00683 2.05873 R6 2.92180 -0.00165 -0.00008 -0.00315 -0.00375 2.91805 R7 2.04695 -0.00015 0.00261 0.00359 0.00620 2.05315 R8 2.05600 -0.00128 0.00378 0.00172 0.00550 2.06150 R9 2.86544 0.00621 -0.01369 0.01241 -0.00142 2.86402 R10 2.03651 -0.00019 0.00194 0.00201 0.00394 2.04045 R11 3.96004 0.01438 0.08593 0.28442 0.37134 4.33138 R12 2.47373 0.01146 -0.00995 0.00941 -0.00054 2.47319 R13 2.04360 -0.00392 0.00206 -0.01100 -0.00833 2.03527 R14 2.02476 0.00057 -0.00056 0.00170 0.00114 2.02590 R15 2.02982 -0.00052 0.00222 0.00051 0.00273 2.03255 R16 2.02792 0.00036 0.00063 0.00208 0.00271 2.03063 A1 2.03086 -0.00091 -0.01041 -0.02330 -0.03319 1.99768 A2 2.11344 -0.00063 0.00184 -0.00645 -0.00409 2.10935 A3 2.13778 0.00159 0.00854 0.03289 0.03819 2.17597 A4 1.90322 -0.00177 0.00555 -0.00883 -0.00283 1.90039 A5 1.91566 0.00203 -0.00753 -0.00321 -0.01036 1.90530 A6 1.95939 -0.00099 0.01037 0.02368 0.03097 1.99036 A7 1.86819 -0.00083 -0.00573 -0.01683 -0.02273 1.84546 A8 1.86759 0.00446 -0.01240 0.03354 0.02145 1.88905 A9 1.94648 -0.00286 0.00905 -0.02916 -0.01903 1.92745 A10 1.89756 -0.00325 0.00693 -0.02067 -0.01404 1.88352 A11 1.92719 -0.00261 -0.00018 -0.02757 -0.02779 1.89939 A12 1.98640 0.00476 -0.00060 0.03898 0.03731 2.02371 A13 1.87383 0.00089 -0.00617 -0.00839 -0.01514 1.85869 A14 1.89393 0.00059 -0.00681 0.01555 0.00878 1.90271 A15 1.88150 -0.00048 0.00622 0.00048 0.00762 1.88913 A16 2.00353 0.00051 -0.00913 -0.00047 -0.01273 1.99081 A17 2.18795 0.00194 0.00463 0.02652 0.02803 2.21597 A18 2.07767 -0.00202 0.00237 -0.00126 -0.00201 2.07566 A19 2.04360 0.00393 0.00373 0.03781 0.03834 2.08194 A20 2.14098 -0.00034 0.00228 0.00199 0.00261 2.14359 A21 2.09340 -0.00312 -0.00689 -0.02721 -0.03575 2.05764 A22 2.13647 0.00027 0.00415 0.00779 0.01193 2.14840 A23 2.11090 0.00151 0.00315 0.01397 0.01711 2.12801 A24 2.03541 -0.00178 -0.00737 -0.02165 -0.02903 2.00637 D1 -0.61448 0.00012 -0.01025 -0.06303 -0.07319 -0.68768 D2 1.42690 -0.00075 -0.01819 -0.09027 -0.10774 1.31916 D3 -2.68100 -0.00367 -0.00465 -0.11348 -0.11812 -2.79912 D4 2.47731 0.00118 -0.01088 0.00810 -0.00303 2.47427 D5 -1.76449 0.00031 -0.01882 -0.01914 -0.03757 -1.80207 D6 0.41079 -0.00261 -0.00528 -0.04236 -0.04796 0.36283 D7 -3.06290 -0.00359 0.02473 -0.07290 -0.04772 -3.11062 D8 -0.03105 0.00122 -0.00197 0.05755 0.05590 0.02485 D9 0.13081 -0.00470 0.02570 -0.14693 -0.12142 0.00939 D10 -3.12053 0.00012 -0.00100 -0.01649 -0.01780 -3.13833 D11 0.92587 0.00143 -0.01126 0.04828 0.03710 0.96297 D12 2.97736 -0.00093 -0.01469 0.00989 -0.00405 2.97330 D13 -1.18715 -0.00013 -0.00719 0.01750 0.01101 -1.17614 D14 -1.16156 0.00131 -0.01660 0.02368 0.00679 -1.15477 D15 0.88992 -0.00105 -0.02003 -0.01471 -0.03436 0.85556 D16 3.00860 -0.00025 -0.01252 -0.00710 -0.01930 2.98930 D17 3.08403 0.00120 -0.00750 0.03973 0.03188 3.11591 D18 -1.14767 -0.00116 -0.01093 0.00134 -0.00928 -1.15695 D19 0.97101 -0.00036 -0.00342 0.00895 0.00579 0.97680 D20 2.51540 -0.00164 -0.01245 -0.05767 -0.07029 2.44511 D21 -0.80813 0.00091 -0.03160 0.10105 0.06930 -0.73883 D22 0.40035 -0.00105 -0.01601 -0.06814 -0.08420 0.31615 D23 -2.92318 0.00150 -0.03516 0.09058 0.05539 -2.86779 D24 -1.62388 -0.00215 -0.00860 -0.06662 -0.07503 -1.69890 D25 1.33578 0.00040 -0.02775 0.09210 0.06457 1.40034 D26 0.13856 -0.00192 0.01703 -0.09345 -0.07646 0.06210 D27 -3.03474 -0.00174 0.01279 -0.08948 -0.07673 -3.11147 D28 3.09115 0.00099 -0.00334 0.07167 0.06837 -3.12367 D29 -0.08216 0.00117 -0.00758 0.07564 0.06810 -0.01406 Item Value Threshold Converged? Maximum Force 0.014379 0.000450 NO RMS Force 0.003018 0.000300 NO Maximum Displacement 0.276423 0.001800 NO RMS Displacement 0.061338 0.001200 NO Predicted change in Energy=-5.309459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086958 -1.118933 -0.226114 2 1 0 -3.949658 -1.030881 -0.865139 3 6 0 -2.892947 0.041080 0.729433 4 1 0 -3.138937 0.968959 0.212550 5 1 0 -3.611310 -0.042686 1.544176 6 6 0 -1.457981 0.164030 1.286387 7 1 0 -0.775503 0.218356 0.442758 8 1 0 -1.367288 1.111369 1.819660 9 6 0 -1.009112 -0.947320 2.213960 10 1 0 0.014221 -1.258237 2.065634 11 6 0 -2.310073 -2.170899 -0.287962 12 1 0 -1.470670 -2.246096 0.382645 13 1 0 -2.473694 -2.974236 -0.978750 14 6 0 -1.708816 -1.506980 3.167915 15 1 0 -2.737142 -1.260191 3.364163 16 1 0 -1.298524 -2.274554 3.798138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077200 0.000000 3 C 1.515368 2.192807 0.000000 4 H 2.134109 2.412063 1.090247 0.000000 5 H 2.137096 2.625988 1.089435 1.737754 0.000000 6 C 2.566558 3.502190 1.544164 2.150966 2.178535 7 H 2.752917 3.653280 2.144103 2.490427 3.053369 8 H 3.480905 4.297211 2.159108 2.396210 2.538379 9 C 3.209494 4.258479 2.594144 3.494842 2.835208 10 H 3.858604 4.934922 3.453300 4.282140 3.859268 11 C 1.309201 2.078705 2.503535 3.285763 3.095034 12 H 2.062395 3.029703 2.715568 3.626104 3.284283 13 H 2.093968 2.442950 3.490816 4.172593 4.031539 14 C 3.683651 4.638272 3.121673 4.112140 2.898304 15 H 3.610044 4.405653 2.942683 3.881136 2.357719 16 H 4.552862 5.506486 4.161885 5.173387 3.925628 6 7 8 9 10 6 C 0.000000 7 H 1.086479 0.000000 8 H 1.090897 1.744574 0.000000 9 C 1.515576 2.133196 2.126490 0.000000 10 H 2.190307 2.331890 2.753925 1.079759 0.000000 11 C 2.942198 2.932132 4.013003 3.073964 3.431429 12 H 2.574028 2.561327 3.653529 2.292067 2.452186 13 H 4.001404 3.885509 5.074190 4.055463 4.289831 14 C 2.528900 3.357727 2.964824 1.308753 2.060522 15 H 2.825210 3.816901 3.144247 2.099273 3.042397 16 H 3.504427 4.212685 3.922190 2.086847 2.399535 11 12 13 14 15 11 C 0.000000 12 H 1.077017 0.000000 13 H 1.072059 1.841098 0.000000 14 C 3.570067 2.891494 4.464606 0.000000 15 H 3.788112 3.386062 4.676350 1.075580 0.000000 16 H 4.210722 3.419947 4.968826 1.074565 1.812978 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 -1.696022 -0.083807 0.284438 2 1 0 -2.650649 0.108079 0.745118 3 6 0 -0.695807 1.046570 0.419193 4 1 0 -1.217720 1.995974 0.297218 5 1 0 -0.300318 1.055085 1.434271 6 6 0 0.456101 0.993005 -0.607784 7 1 0 0.017086 0.959616 -1.601055 8 1 0 1.022347 1.923675 -0.550540 9 6 0 1.425609 -0.162144 -0.457271 10 1 0 1.740277 -0.597746 -1.393816 11 6 0 -1.455492 -1.223987 -0.312338 12 1 0 -0.482616 -1.400127 -0.739484 13 1 0 -2.187268 -2.003280 -0.393059 14 6 0 1.928062 -0.627698 0.657913 15 1 0 1.650366 -0.254950 1.627871 16 1 0 2.633789 -1.437961 0.668572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3658688 2.6241758 2.1854889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.6164384352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.682494648 A.U. after 11 cycles Convg = 0.5927D-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 -0.008123854 0.007445114 0.000789761 2 1 0.000779734 -0.001824976 -0.000414080 3 6 -0.001766000 0.002746573 0.001933315 4 1 0.001367642 -0.002742049 0.000460802 5 1 0.001764520 -0.000127250 -0.000813986 6 6 -0.000635667 0.004854957 -0.001484289 7 1 -0.001090519 -0.000450885 0.001498317 8 1 -0.000697245 -0.002118838 -0.001180700 9 6 0.010607072 0.004305921 -0.002154110 10 1 -0.001448845 0.000212541 0.002237548 11 6 0.009596086 -0.003510600 0.000846966 12 1 -0.003627907 -0.005735416 -0.007777403 13 1 -0.000778642 -0.000429986 0.000010394 14 6 -0.008392063 -0.005028430 0.007856281 15 1 0.001188258 0.001536278 -0.000910930 16 1 0.001257428 0.000867046 -0.000897887 ------------------------------------------------------------------- Cartesian Forces: Max 0.010607072 RMS 0.003847667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008709724 RMS 0.002142127 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.25D-03 DEPred=-5.31D-03 R= 9.89D-01 SS= 1.41D+00 RLast= 5.12D-01 DXNew= 1.4270D+00 1.5346D+00 Trust test= 9.89D-01 RLast= 5.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00268 0.00665 0.01297 0.02085 Eigenvalues --- 0.02328 0.02683 0.02686 0.02771 0.03459 Eigenvalues --- 0.04143 0.04875 0.05271 0.05711 0.09523 Eigenvalues --- 0.09975 0.13127 0.15211 0.15985 0.15997 Eigenvalues --- 0.16016 0.16090 0.16226 0.18219 0.21937 Eigenvalues --- 0.21999 0.25413 0.28296 0.28500 0.35815 Eigenvalues --- 0.36961 0.37086 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37312 0.39390 Eigenvalues --- 0.51178 0.56158 RFO step: Lambda=-3.52781017D-03 EMin= 2.39322828D-03 Quartic linear search produced a step of 0.34495. Iteration 1 RMS(Cart)= 0.10130917 RMS(Int)= 0.01233378 Iteration 2 RMS(Cart)= 0.01430279 RMS(Int)= 0.00150705 Iteration 3 RMS(Cart)= 0.00008354 RMS(Int)= 0.00150595 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00150595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03561 -0.00053 0.00121 -0.00145 -0.00024 2.03537 R2 2.86363 0.00045 -0.00764 -0.00379 -0.01365 2.84998 R3 2.47403 0.00844 -0.00436 0.03072 0.02533 2.49936 R4 2.06027 -0.00286 0.00300 -0.01032 -0.00732 2.05295 R5 2.05873 -0.00176 0.00236 -0.00576 -0.00340 2.05533 R6 2.91805 -0.00096 -0.00129 -0.01007 -0.01241 2.90563 R7 2.05315 -0.00187 0.00214 -0.00737 -0.00523 2.04792 R8 2.06150 -0.00248 0.00190 -0.00976 -0.00786 2.05364 R9 2.86402 0.00234 -0.00049 -0.00734 -0.00830 2.85572 R10 2.04045 -0.00174 0.00136 -0.00550 -0.00414 2.03631 R11 4.33138 0.00733 0.12809 0.18022 0.31068 4.64206 R12 2.47319 0.00871 -0.00019 0.02573 0.02554 2.49873 R13 2.03527 -0.00276 -0.00287 -0.01203 -0.01377 2.02150 R14 2.02590 0.00043 0.00039 -0.00051 -0.00012 2.02578 R15 2.03255 -0.00095 0.00094 -0.00016 0.00078 2.03333 R16 2.03063 -0.00067 0.00094 -0.00227 -0.00133 2.02930 A1 1.99768 0.00200 -0.01145 0.01042 0.00170 1.99938 A2 2.10935 -0.00196 -0.00141 -0.01413 -0.01284 2.09651 A3 2.17597 -0.00003 0.01317 0.00420 0.01119 2.18716 A4 1.90039 -0.00071 -0.00098 0.00814 0.00950 1.90989 A5 1.90530 0.00076 -0.00357 -0.01173 -0.01398 1.89132 A6 1.99036 -0.00002 0.01068 0.00180 0.00606 1.99642 A7 1.84546 0.00055 -0.00784 0.01040 0.00182 1.84728 A8 1.88905 0.00044 0.00740 -0.00625 0.00226 1.89131 A9 1.92745 -0.00098 -0.00656 -0.00135 -0.00562 1.92184 A10 1.88352 0.00095 -0.00484 0.02644 0.02201 1.90553 A11 1.89939 0.00014 -0.00959 -0.01357 -0.02250 1.87689 A12 2.02371 -0.00230 0.01287 -0.03691 -0.02594 1.99777 A13 1.85869 -0.00008 -0.00522 0.00184 -0.00376 1.85492 A14 1.90271 0.00070 0.00303 -0.00144 0.00150 1.90420 A15 1.88913 0.00074 0.00263 0.02623 0.02995 1.91908 A16 1.99081 0.00377 -0.00439 0.03015 0.02476 2.01556 A17 2.21597 -0.00418 0.00967 -0.03926 -0.03060 2.18538 A18 2.07566 0.00039 -0.00069 0.00805 0.00635 2.08201 A19 2.08194 0.00252 0.01322 0.04547 0.05550 2.13744 A20 2.14359 -0.00169 0.00090 -0.02020 -0.01856 2.12503 A21 2.05764 -0.00084 -0.01233 -0.02554 -0.03714 2.02050 A22 2.14840 -0.00124 0.00412 -0.01126 -0.00741 2.14100 A23 2.12801 -0.00098 0.00590 -0.00264 0.00299 2.13100 A24 2.00637 0.00224 -0.01002 0.01503 0.00475 2.01112 D1 -0.68768 -0.00048 -0.02525 -0.11198 -0.13738 -0.82506 D2 1.31916 0.00020 -0.03716 -0.10153 -0.13769 1.18147 D3 -2.79912 -0.00051 -0.04075 -0.11108 -0.15145 -2.95057 D4 2.47427 -0.00099 -0.00105 -0.13971 -0.14073 2.33355 D5 -1.80207 -0.00031 -0.01296 -0.12926 -0.14104 -1.94311 D6 0.36283 -0.00102 -0.01654 -0.13880 -0.15479 0.20803 D7 -3.11062 0.00032 -0.01646 0.01575 0.00021 -3.11041 D8 0.02485 -0.00085 0.01928 -0.03662 -0.01706 0.00778 D9 0.00939 0.00090 -0.04188 0.04544 0.00391 0.01330 D10 -3.13833 -0.00026 -0.00614 -0.00693 -0.01337 3.13148 D11 0.96297 -0.00061 0.01280 -0.03237 -0.01895 0.94403 D12 2.97330 -0.00013 -0.00140 -0.02325 -0.02373 2.94957 D13 -1.17614 -0.00069 0.00380 -0.02558 -0.01979 -1.19593 D14 -1.15477 -0.00001 0.00234 -0.03944 -0.03686 -1.19163 D15 0.85556 0.00047 -0.01185 -0.03031 -0.04164 0.81391 D16 2.98930 -0.00008 -0.00666 -0.03265 -0.03770 2.95160 D17 3.11591 -0.00039 0.01100 -0.04760 -0.03728 3.07863 D18 -1.15695 0.00009 -0.00320 -0.03848 -0.04206 -1.19901 D19 0.97680 -0.00046 0.00200 -0.04081 -0.03812 0.93867 D20 2.44511 0.00075 -0.02425 0.03532 0.01082 2.45593 D21 -0.73883 0.00011 0.02391 0.00577 0.02941 -0.70942 D22 0.31615 0.00057 -0.02905 0.02778 -0.00089 0.31526 D23 -2.86779 -0.00007 0.01911 -0.00177 0.01770 -2.85009 D24 -1.69890 -0.00010 -0.02588 0.01224 -0.01374 -1.71264 D25 1.40034 -0.00074 0.02227 -0.01731 0.00485 1.40519 D26 0.06210 -0.00041 -0.02637 -0.01503 -0.04143 0.02067 D27 -3.11147 0.00064 -0.02647 0.03013 0.00363 -3.10784 D28 -3.12367 -0.00101 0.02358 -0.04545 -0.02184 3.13767 D29 -0.01406 0.00004 0.02349 -0.00030 0.02322 0.00916 Item Value Threshold Converged? Maximum Force 0.008710 0.000450 NO RMS Force 0.002142 0.000300 NO Maximum Displacement 0.468766 0.001800 NO RMS Displacement 0.106106 0.001200 NO Predicted change in Energy=-2.070008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099324 -1.141720 -0.173019 2 1 0 -4.047378 -1.129098 -0.684015 3 6 0 -2.874235 0.022236 0.759207 4 1 0 -3.136656 0.946818 0.252760 5 1 0 -3.567593 -0.067007 1.592417 6 6 0 -1.433504 0.147991 1.281392 7 1 0 -0.750716 0.171690 0.440160 8 1 0 -1.346116 1.113751 1.771972 9 6 0 -1.013018 -0.951674 2.228810 10 1 0 -0.002358 -1.305691 2.108850 11 6 0 -2.250298 -2.135770 -0.373779 12 1 0 -1.311304 -2.200471 0.134584 13 1 0 -2.473287 -2.941318 -1.045007 14 6 0 -1.771602 -1.470408 3.179526 15 1 0 -2.786236 -1.155264 3.349706 16 1 0 -1.410766 -2.231283 3.845891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077071 0.000000 3 C 1.508146 2.187401 0.000000 4 H 2.131824 2.452833 1.086372 0.000000 5 H 2.119210 2.557416 1.087635 1.734425 0.000000 6 C 2.560005 3.510857 1.537595 2.144047 2.167325 7 H 2.759891 3.718037 2.152548 2.515682 3.052781 8 H 3.455992 4.284747 2.133599 2.354125 2.522179 9 C 3.187095 4.209913 2.563662 3.466826 2.777316 10 H 3.850326 4.918685 3.439855 4.282837 3.809455 11 C 1.322606 2.083059 2.515938 3.268108 3.143402 12 H 2.100616 3.050254 2.788070 3.640234 3.430421 13 H 2.095432 2.427389 3.492649 4.152331 4.051565 14 C 3.620834 4.496955 3.049874 4.033896 2.777415 15 H 3.536636 4.226354 2.846917 3.759338 2.209725 16 H 4.493330 5.355986 4.092396 5.098001 3.796596 6 7 8 9 10 6 C 0.000000 7 H 1.083713 0.000000 8 H 1.086737 1.736578 0.000000 9 C 1.511182 2.128384 2.141410 0.000000 10 H 2.201376 2.351004 2.787987 1.077568 0.000000 11 C 2.936377 2.869776 3.997647 3.115512 3.450465 12 H 2.616367 2.456580 3.696798 2.456471 2.532132 13 H 4.004636 3.855359 5.064530 4.099871 4.327537 14 C 2.517228 3.353032 2.973235 1.322269 2.074537 15 H 2.793972 3.790727 3.116347 2.107643 3.051611 16 H 3.498302 4.220065 3.936315 2.100132 2.420257 11 12 13 14 15 11 C 0.000000 12 H 1.069733 0.000000 13 H 1.071997 1.813972 0.000000 14 C 3.646619 3.164892 4.527982 0.000000 15 H 3.887539 3.688480 4.754095 1.075992 0.000000 16 H 4.303434 3.712767 5.055094 1.073860 1.815471 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 -1.653389 -0.032507 0.363382 2 1 0 -2.517566 0.151422 0.979376 3 6 0 -0.618615 1.064282 0.391675 4 1 0 -1.107454 2.025721 0.261759 5 1 0 -0.172952 1.089425 1.383493 6 6 0 0.478158 0.930074 -0.677565 7 1 0 0.015147 0.842342 -1.653454 8 1 0 1.039650 1.860443 -0.689312 9 6 0 1.416433 -0.235983 -0.468704 10 1 0 1.710371 -0.760479 -1.362940 11 6 0 -1.556056 -1.157910 -0.324572 12 1 0 -0.702579 -1.391492 -0.925692 13 1 0 -2.324388 -1.904919 -0.295913 14 6 0 1.903189 -0.623427 0.698065 15 1 0 1.649415 -0.137021 1.623683 16 1 0 2.592032 -1.442608 0.785319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3621034 2.5938214 2.2244929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.6359893016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.684239681 A.U. after 13 cycles Convg = 0.2267D-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 0.006020726 -0.007488161 -0.002021876 2 1 0.000981052 -0.001727661 -0.000619579 3 6 -0.001846955 0.000985618 0.001025849 4 1 -0.000195507 -0.000788488 -0.001821880 5 1 0.001124387 0.001117288 -0.000165276 6 6 -0.000653933 0.004053798 -0.002223461 7 1 -0.001194133 -0.000069002 -0.001214727 8 1 0.002161319 -0.001093305 0.002630067 9 6 -0.003513383 -0.003968295 0.012096504 10 1 -0.000776778 0.000298782 0.001765673 11 6 -0.007693810 0.005305880 -0.002335499 12 1 -0.000009101 0.000315344 -0.000743722 13 1 -0.001463925 -0.000265671 -0.001276502 14 6 0.003998199 0.003826781 -0.002260852 15 1 0.001830924 -0.000274100 -0.001297273 16 1 0.001230919 -0.000228809 -0.001537446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012096504 RMS 0.003130818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011257182 RMS 0.002520499 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.75D-03 DEPred=-2.07D-03 R= 8.43D-01 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 2.4000D+00 1.4937D+00 Trust test= 8.43D-01 RLast= 4.98D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00269 0.00971 0.01187 0.01424 Eigenvalues --- 0.02408 0.02684 0.02701 0.02830 0.03472 Eigenvalues --- 0.04323 0.04985 0.05295 0.05763 0.09570 Eigenvalues --- 0.09764 0.13179 0.15572 0.15620 0.15987 Eigenvalues --- 0.15999 0.16030 0.16215 0.18179 0.21960 Eigenvalues --- 0.22114 0.25581 0.28385 0.28717 0.36473 Eigenvalues --- 0.37000 0.37190 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37356 0.40338 Eigenvalues --- 0.55929 0.66517 RFO step: Lambda=-2.74805020D-03 EMin= 2.23652042D-03 Quartic linear search produced a step of -0.08600. Iteration 1 RMS(Cart)= 0.07317642 RMS(Int)= 0.01314490 Iteration 2 RMS(Cart)= 0.01800066 RMS(Int)= 0.00017060 Iteration 3 RMS(Cart)= 0.00010871 RMS(Int)= 0.00015426 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03537 -0.00059 0.00002 -0.00040 -0.00038 2.03499 R2 2.84998 0.00328 0.00117 0.00315 0.00442 2.85441 R3 2.49936 -0.01126 -0.00218 -0.01574 -0.01787 2.48149 R4 2.05295 0.00023 0.00063 -0.00104 -0.00041 2.05254 R5 2.05533 -0.00094 0.00029 -0.00122 -0.00093 2.05440 R6 2.90563 0.00374 0.00107 0.00909 0.01021 2.91585 R7 2.04792 0.00019 0.00045 0.00037 0.00082 2.04874 R8 2.05364 0.00039 0.00068 -0.00014 0.00053 2.05417 R9 2.85572 0.00560 0.00071 0.02302 0.02376 2.87948 R10 2.03631 -0.00102 0.00036 -0.00436 -0.00400 2.03231 R11 4.64206 0.00463 -0.02672 0.33531 0.30849 4.95055 R12 2.49873 -0.00902 -0.00220 -0.00774 -0.00994 2.48879 R13 2.02150 0.00185 0.00118 -0.00503 -0.00389 2.01761 R14 2.02578 0.00130 0.00001 0.00535 0.00536 2.03114 R15 2.03333 -0.00201 -0.00007 -0.00589 -0.00596 2.02737 R16 2.02930 -0.00038 0.00011 -0.00109 -0.00098 2.02832 A1 1.99938 0.00210 -0.00015 0.00056 0.00017 1.99956 A2 2.09651 -0.00198 0.00110 -0.02848 -0.02762 2.06890 A3 2.18716 -0.00012 -0.00096 0.02833 0.02752 2.21469 A4 1.90989 -0.00188 -0.00082 -0.03480 -0.03563 1.87426 A5 1.89132 0.00093 0.00120 0.01709 0.01820 1.90951 A6 1.99642 0.00099 -0.00052 0.02929 0.02898 2.02540 A7 1.84728 0.00031 -0.00016 -0.00228 -0.00232 1.84496 A8 1.89131 0.00061 -0.00019 0.00454 0.00450 1.89581 A9 1.92184 -0.00103 0.00048 -0.01660 -0.01659 1.90525 A10 1.90553 -0.00333 -0.00189 -0.01558 -0.01788 1.88765 A11 1.87689 0.00170 0.00194 0.00012 0.00229 1.87918 A12 1.99777 0.00478 0.00223 0.03347 0.03575 2.03353 A13 1.85492 0.00090 0.00032 0.00040 0.00075 1.85567 A14 1.90420 -0.00013 -0.00013 0.01358 0.01339 1.91760 A15 1.91908 -0.00416 -0.00258 -0.03451 -0.03703 1.88206 A16 2.01556 -0.00049 -0.00213 0.00489 0.00271 2.01828 A17 2.18538 0.00350 0.00263 0.01438 0.01697 2.20234 A18 2.08201 -0.00303 -0.00055 -0.01963 -0.02022 2.06178 A19 2.13744 -0.00403 -0.00477 0.00897 0.00426 2.14170 A20 2.12503 0.00054 0.00160 -0.00606 -0.00457 2.12045 A21 2.02050 0.00348 0.00319 -0.00333 -0.00025 2.02025 A22 2.14100 -0.00005 0.00064 0.00037 0.00102 2.14202 A23 2.13100 -0.00179 -0.00026 -0.00838 -0.00861 2.12238 A24 2.01112 0.00185 -0.00041 0.00794 0.00755 2.01868 D1 -0.82506 0.00023 0.01181 0.00439 0.01624 -0.80882 D2 1.18147 0.00010 0.01184 -0.00748 0.00418 1.18565 D3 -2.95057 0.00016 0.01302 0.00427 0.01767 -2.93290 D4 2.33355 -0.00003 0.01210 -0.02326 -0.01131 2.32223 D5 -1.94311 -0.00015 0.01213 -0.03513 -0.02338 -1.96649 D6 0.20803 -0.00010 0.01331 -0.02338 -0.00988 0.19816 D7 -3.11041 0.00050 -0.00002 -0.00182 -0.00174 -3.11214 D8 0.00778 -0.00001 0.00147 -0.02430 -0.02270 -0.01492 D9 0.01330 0.00081 -0.00034 0.02755 0.02706 0.04036 D10 3.13148 0.00030 0.00115 0.00507 0.00610 3.13758 D11 0.94403 -0.00053 0.00163 0.01113 0.01275 0.95678 D12 2.94957 -0.00027 0.00204 0.00371 0.00578 2.95535 D13 -1.19593 -0.00118 0.00170 -0.01827 -0.01648 -1.21240 D14 -1.19163 0.00077 0.00317 0.03276 0.03582 -1.15581 D15 0.81391 0.00102 0.00358 0.02534 0.02885 0.84277 D16 2.95160 0.00011 0.00324 0.00336 0.00659 2.95819 D17 3.07863 0.00062 0.00321 0.04190 0.04500 3.12362 D18 -1.19901 0.00087 0.00362 0.03448 0.03803 -1.16098 D19 0.93867 -0.00004 0.00328 0.01250 0.01577 0.95445 D20 2.45593 -0.00085 -0.00093 0.13735 0.13681 2.59274 D21 -0.70942 -0.00155 -0.00253 0.11926 0.11702 -0.59240 D22 0.31526 0.00024 0.00008 0.12379 0.12369 0.43895 D23 -2.85009 -0.00046 -0.00152 0.10571 0.10391 -2.74619 D24 -1.71264 0.00158 0.00118 0.13499 0.13611 -1.57654 D25 1.40519 0.00088 -0.00042 0.11690 0.11632 1.52151 D26 0.02067 0.00070 0.00356 -0.00486 -0.00138 0.01929 D27 -3.10784 -0.00029 -0.00031 0.00217 0.00178 -3.10606 D28 3.13767 0.00001 0.00188 -0.02325 -0.02130 3.11637 D29 0.00916 -0.00098 -0.00200 -0.01622 -0.01814 -0.00898 Item Value Threshold Converged? Maximum Force 0.011257 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.320155 0.001800 NO RMS Displacement 0.084078 0.001200 NO Predicted change in Energy=-1.700335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.111507 -1.143511 -0.184636 2 1 0 -4.049633 -1.102933 -0.711818 3 6 0 -2.861298 0.022333 0.742605 4 1 0 -3.108142 0.929042 0.197920 5 1 0 -3.560249 -0.021004 1.574153 6 6 0 -1.426068 0.153872 1.293658 7 1 0 -0.742181 0.177181 0.452750 8 1 0 -1.346566 1.123250 1.779041 9 6 0 -0.981513 -0.906533 2.293528 10 1 0 0.065780 -1.150537 2.278269 11 6 0 -2.310819 -2.160449 -0.406221 12 1 0 -1.377925 -2.281004 0.098851 13 1 0 -2.579336 -2.948867 -1.085608 14 6 0 -1.744921 -1.502079 3.186305 15 1 0 -2.793697 -1.297291 3.281784 16 1 0 -1.346317 -2.218688 3.878874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076869 0.000000 3 C 1.510488 2.189455 0.000000 4 H 2.107567 2.417220 1.086157 0.000000 5 H 2.134181 2.575991 1.087144 1.732341 0.000000 6 C 2.590224 3.533354 1.542999 2.151953 2.159627 7 H 2.786430 3.732848 2.144447 2.495598 3.039462 8 H 3.479835 4.297307 2.140241 2.375040 2.500338 9 C 3.276329 4.299307 2.608016 3.504777 2.819848 10 H 4.020087 5.087191 3.507374 4.327387 3.862604 11 C 1.313151 2.057961 2.527324 3.247409 3.171779 12 H 2.092741 3.030356 2.814281 3.647995 3.470829 13 H 2.086688 2.389344 3.499985 4.118891 4.075402 14 C 3.655048 4.546029 3.088980 4.086462 2.843947 15 H 3.484354 4.190943 2.862412 3.816497 2.265506 16 H 4.558949 5.443095 4.141681 5.153800 3.878538 6 7 8 9 10 6 C 0.000000 7 H 1.084146 0.000000 8 H 1.087019 1.737636 0.000000 9 C 1.523755 2.149460 2.125554 0.000000 10 H 2.212816 2.397531 2.722876 1.075450 0.000000 11 C 3.004739 2.943292 4.060522 3.260062 3.724866 12 H 2.712657 2.563608 3.796442 2.619718 2.848175 13 H 4.076509 3.938763 5.129140 4.259428 4.641798 14 C 2.534947 3.361209 3.005234 1.317011 2.055906 15 H 2.815835 3.792917 3.195535 2.100798 3.034005 16 H 3.509807 4.224156 3.946878 2.090013 2.386818 11 12 13 14 15 11 C 0.000000 12 H 1.067672 0.000000 13 H 1.074835 1.814490 0.000000 14 C 3.695935 3.205275 4.586795 0.000000 15 H 3.818324 3.619830 4.674160 1.072840 0.000000 16 H 4.392687 3.780669 5.167164 1.073343 1.816700 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 -1.678215 -0.040928 0.336678 2 1 0 -2.559673 0.139848 0.928285 3 6 0 -0.630758 1.043967 0.422752 4 1 0 -1.140327 1.996687 0.311393 5 1 0 -0.202571 1.054222 1.421968 6 6 0 0.508182 0.970050 -0.615612 7 1 0 0.063095 0.942240 -1.603791 8 1 0 1.067543 1.900358 -0.558577 9 6 0 1.496696 -0.179101 -0.460305 10 1 0 1.923553 -0.552445 -1.374089 11 6 0 -1.617298 -1.140538 -0.378521 12 1 0 -0.765406 -1.398990 -0.967934 13 1 0 -2.416267 -1.859481 -0.372132 14 6 0 1.898945 -0.710593 0.675578 15 1 0 1.539276 -0.379305 1.630498 16 1 0 2.625461 -1.500274 0.700965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3666532 2.5055168 2.1397107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.0418448276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685481615 A.U. after 13 cycles Convg = 0.3875D-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 -0.001127206 -0.000216271 -0.000891938 2 1 -0.000673080 0.000603971 0.000930795 3 6 -0.001480865 -0.000219875 0.004216185 4 1 0.001702282 0.001512532 0.000618404 5 1 -0.001025399 -0.000734834 -0.001170578 6 6 0.000726164 0.000739629 -0.001459582 7 1 0.001259686 -0.001702603 0.000805893 8 1 0.000807930 0.000471127 0.000226906 9 6 -0.003162736 -0.000311130 0.000656250 10 1 0.001038485 0.000974937 -0.001588855 11 6 -0.000251056 -0.004868982 -0.001490776 12 1 0.002769045 0.000713622 0.000923805 13 1 -0.000265506 0.001479759 -0.000441704 14 6 -0.000348550 0.002331961 0.000258117 15 1 -0.000710333 -0.000819893 -0.001274204 16 1 0.000741138 0.000046050 -0.000318718 ------------------------------------------------------------------- Cartesian Forces: Max 0.004868982 RMS 0.001466655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003799025 RMS 0.001193323 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.24D-03 DEPred=-1.70D-03 R= 7.30D-01 SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.5121D+00 1.3583D+00 Trust test= 7.30D-01 RLast= 4.53D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00270 0.01004 0.01205 0.01565 Eigenvalues --- 0.02447 0.02684 0.02736 0.02799 0.03455 Eigenvalues --- 0.04480 0.05172 0.05252 0.05874 0.09833 Eigenvalues --- 0.09941 0.13274 0.15501 0.15621 0.15998 Eigenvalues --- 0.16005 0.16085 0.16489 0.17935 0.22054 Eigenvalues --- 0.22123 0.25591 0.28121 0.28657 0.36570 Eigenvalues --- 0.36948 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37262 0.37409 0.41455 Eigenvalues --- 0.55866 0.67846 RFO step: Lambda=-1.08982374D-03 EMin= 2.03441621D-03 Quartic linear search produced a step of -0.08587. Iteration 1 RMS(Cart)= 0.07233696 RMS(Int)= 0.00286375 Iteration 2 RMS(Cart)= 0.00367418 RMS(Int)= 0.00031200 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00031199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03499 0.00015 0.00003 0.00032 0.00035 2.03534 R2 2.85441 0.00207 -0.00038 0.00463 0.00380 2.85821 R3 2.48149 0.00351 0.00153 -0.00428 -0.00298 2.47852 R4 2.05254 0.00057 0.00003 0.00196 0.00199 2.05453 R5 2.05440 -0.00021 0.00008 -0.00034 -0.00026 2.05414 R6 2.91585 -0.00060 -0.00088 0.00123 0.00013 2.91597 R7 2.04874 0.00013 -0.00007 0.00114 0.00107 2.04981 R8 2.05417 0.00058 -0.00005 0.00232 0.00227 2.05644 R9 2.87948 -0.00380 -0.00204 -0.00527 -0.00746 2.87202 R10 2.03231 0.00081 0.00034 0.00063 0.00097 2.03328 R11 4.95055 0.00023 -0.02649 0.14905 0.12305 5.07360 R12 2.48879 -0.00143 0.00085 -0.00923 -0.00838 2.48041 R13 2.01761 0.00288 0.00033 0.00737 0.00792 2.02553 R14 2.03114 -0.00074 -0.00046 0.00031 -0.00015 2.03099 R15 2.02737 0.00042 0.00051 -0.00106 -0.00055 2.02682 R16 2.02832 0.00004 0.00008 -0.00021 -0.00012 2.02820 A1 1.99956 -0.00158 -0.00001 -0.00319 -0.00261 1.99694 A2 2.06890 0.00064 0.00237 -0.00092 0.00205 2.07095 A3 2.21469 0.00094 -0.00236 0.00402 0.00046 2.21514 A4 1.87426 0.00131 0.00306 -0.00041 0.00310 1.87736 A5 1.90951 -0.00088 -0.00156 0.00162 0.00032 1.90983 A6 2.02540 -0.00025 -0.00249 -0.00143 -0.00523 2.02017 A7 1.84496 0.00012 0.00020 0.00252 0.00259 1.84755 A8 1.89581 -0.00176 -0.00039 -0.01235 -0.01251 1.88330 A9 1.90525 0.00147 0.00142 0.01004 0.01200 1.91725 A10 1.88765 0.00235 0.00154 0.00652 0.00813 1.89577 A11 1.87918 0.00095 -0.00020 0.01112 0.01098 1.89016 A12 2.03353 -0.00275 -0.00307 -0.00237 -0.00579 2.02774 A13 1.85567 -0.00029 -0.00006 0.00407 0.00384 1.85951 A14 1.91760 -0.00051 -0.00115 -0.00837 -0.00954 1.90806 A15 1.88206 0.00042 0.00318 -0.01004 -0.00659 1.87547 A16 2.01828 -0.00175 -0.00023 -0.01012 -0.01035 2.00792 A17 2.20234 -0.00055 -0.00146 0.00600 0.00454 2.20689 A18 2.06178 0.00230 0.00174 0.00410 0.00585 2.06763 A19 2.14170 -0.00040 -0.00037 -0.00740 -0.00850 2.13320 A20 2.12045 -0.00078 0.00039 -0.00149 -0.00101 2.11944 A21 2.02025 0.00124 0.00002 0.01016 0.01028 2.03053 A22 2.14202 0.00005 -0.00009 0.00155 0.00116 2.14318 A23 2.12238 -0.00084 0.00074 -0.00745 -0.00701 2.11538 A24 2.01868 0.00080 -0.00065 0.00651 0.00557 2.02424 D1 -0.80882 -0.00109 -0.00139 -0.08928 -0.09073 -0.89956 D2 1.18565 -0.00070 -0.00036 -0.08573 -0.08588 1.09977 D3 -2.93290 0.00036 -0.00152 -0.07197 -0.07343 -3.00633 D4 2.32223 -0.00127 0.00097 -0.10005 -0.09904 2.22319 D5 -1.96649 -0.00088 0.00201 -0.09650 -0.09419 -2.06067 D6 0.19816 0.00018 0.00085 -0.08274 -0.08174 0.11642 D7 -3.11214 -0.00085 0.00015 -0.01779 -0.01748 -3.12962 D8 -0.01492 0.00071 0.00195 0.01838 0.02035 0.00543 D9 0.04036 -0.00065 -0.00232 -0.00663 -0.00883 0.03153 D10 3.13758 0.00091 -0.00052 0.02954 0.02900 -3.11660 D11 0.95678 -0.00102 -0.00109 -0.03365 -0.03466 0.92212 D12 2.95535 0.00031 -0.00050 -0.02003 -0.02031 2.93504 D13 -1.21240 -0.00026 0.00141 -0.02610 -0.02434 -1.23674 D14 -1.15581 -0.00119 -0.00308 -0.02258 -0.02564 -1.18145 D15 0.84277 0.00013 -0.00248 -0.00896 -0.01129 0.83147 D16 2.95819 -0.00043 -0.00057 -0.01503 -0.01532 2.94288 D17 3.12362 -0.00117 -0.00386 -0.02426 -0.02825 3.09538 D18 -1.16098 0.00015 -0.00327 -0.01064 -0.01390 -1.17489 D19 0.95445 -0.00041 -0.00135 -0.01671 -0.01793 0.93652 D20 2.59274 0.00066 -0.01175 0.13679 0.12493 2.71767 D21 -0.59240 0.00072 -0.01005 0.13619 0.12603 -0.46637 D22 0.43895 0.00000 -0.01062 0.13677 0.12623 0.56519 D23 -2.74619 0.00006 -0.00892 0.13617 0.12734 -2.61885 D24 -1.57654 0.00037 -0.01169 0.14191 0.13025 -1.44629 D25 1.52151 0.00043 -0.00999 0.14131 0.13135 1.65286 D26 0.01929 0.00135 0.00012 0.04038 0.04050 0.05979 D27 -3.10606 -0.00001 -0.00015 -0.00652 -0.00667 -3.11272 D28 3.11637 0.00132 0.00183 0.03945 0.04127 -3.12554 D29 -0.00898 -0.00004 0.00156 -0.00745 -0.00589 -0.01487 Item Value Threshold Converged? Maximum Force 0.003799 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.242131 0.001800 NO RMS Displacement 0.072093 0.001200 NO Predicted change in Energy=-6.634539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130548 -1.160013 -0.138746 2 1 0 -4.104896 -1.152777 -0.597707 3 6 0 -2.853047 0.025907 0.758046 4 1 0 -3.078259 0.925818 0.191064 5 1 0 -3.549341 0.018714 1.592734 6 6 0 -1.406965 0.145435 1.283032 7 1 0 -0.727380 0.103433 0.438637 8 1 0 -1.285892 1.130439 1.729500 9 6 0 -0.983439 -0.880774 2.320985 10 1 0 0.075899 -1.060294 2.378198 11 6 0 -2.313490 -2.148706 -0.412850 12 1 0 -1.335385 -2.218574 0.019953 13 1 0 -2.595637 -2.939410 -1.083878 14 6 0 -1.771336 -1.513321 3.158817 15 1 0 -2.837602 -1.397508 3.153654 16 1 0 -1.377073 -2.205589 3.878015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077057 0.000000 3 C 1.512498 2.189632 0.000000 4 H 2.112392 2.448816 1.087211 0.000000 5 H 2.136073 2.545401 1.087005 1.734772 0.000000 6 C 2.587738 3.535728 1.543066 2.143506 2.168352 7 H 2.775767 3.749625 2.150928 2.502847 3.050013 8 H 3.484146 4.309960 2.149346 2.370915 2.525438 9 C 3.276938 4.282083 2.600054 3.491218 2.814831 10 H 4.077530 5.132603 3.519013 4.321680 3.863105 11 C 1.311575 2.057956 2.528055 3.225257 3.201156 12 H 2.090059 3.031109 2.808163 3.599180 3.518622 13 H 2.084624 2.388782 3.500293 4.098584 4.101743 14 C 3.584160 4.437000 3.050086 4.057709 2.821533 15 H 3.313928 3.967195 2.786626 3.772625 2.224573 16 H 4.505804 5.346168 4.110022 5.127704 3.858598 6 7 8 9 10 6 C 0.000000 7 H 1.084713 0.000000 8 H 1.088221 1.741552 0.000000 9 C 1.519810 2.139500 2.118091 0.000000 10 H 2.202738 2.400296 2.659812 1.075964 0.000000 11 C 2.993474 2.883211 4.049495 3.294015 3.831941 12 H 2.681237 2.436531 3.760438 2.684832 2.982391 13 H 4.065892 3.881666 5.118027 4.293047 4.759638 14 C 2.530377 3.332134 3.044351 1.312578 2.055937 15 H 2.815425 3.751956 3.290370 2.097205 3.033732 16 H 3.501734 4.193209 3.969070 2.081929 2.381655 11 12 13 14 15 11 C 0.000000 12 H 1.071863 0.000000 13 H 1.074755 1.823810 0.000000 14 C 3.668030 3.246521 4.551226 0.000000 15 H 3.682247 3.570838 4.515826 1.072549 0.000000 16 H 4.392224 3.858309 5.161760 1.073277 1.819571 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 -1.654174 -0.051569 0.355683 2 1 0 -2.497882 0.084313 1.011232 3 6 0 -0.608132 1.036876 0.449132 4 1 0 -1.116887 1.991276 0.338147 5 1 0 -0.180670 1.042619 1.448544 6 6 0 0.519283 0.975141 -0.602617 7 1 0 0.070492 0.922896 -1.588751 8 1 0 1.074229 1.910428 -0.563911 9 6 0 1.521553 -0.156506 -0.445609 10 1 0 2.028636 -0.444582 -1.349809 11 6 0 -1.635604 -1.096097 -0.437315 12 1 0 -0.820063 -1.292748 -1.104482 13 1 0 -2.441492 -1.807121 -0.446704 14 6 0 1.844393 -0.762574 0.673014 15 1 0 1.373634 -0.540585 1.610814 16 1 0 2.586092 -1.538123 0.691194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3528922 2.5227912 2.1692737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4801605854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686304202 A.U. after 12 cycles Convg = 0.8289D-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 -0.003648726 0.002463100 0.000099483 2 1 -0.000496699 0.000534771 0.000837666 3 6 0.000729820 0.001386696 0.002065672 4 1 0.000142149 0.000340355 0.000238092 5 1 0.000034669 -0.000283193 -0.000825055 6 6 -0.000105956 -0.000970972 -0.000089229 7 1 0.000217015 -0.000251512 0.000306950 8 1 0.000079095 0.000134206 -0.000968306 9 6 0.000970493 0.002609434 -0.002073556 10 1 0.000873316 0.001184419 -0.000319622 11 6 0.004375704 -0.003808829 -0.002025587 12 1 -0.000200962 -0.000796552 -0.000300731 13 1 0.000005436 0.000578993 0.000845760 14 6 -0.002832581 -0.003658431 0.001295834 15 1 -0.000118622 0.000207115 0.000289190 16 1 -0.000024151 0.000330399 0.000623440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375704 RMS 0.001500328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005674526 RMS 0.001028095 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.23D-04 DEPred=-6.63D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 2.5121D+00 1.2381D+00 Trust test= 1.24D+00 RLast= 4.13D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00254 0.00985 0.01216 0.01579 Eigenvalues --- 0.02464 0.02685 0.02743 0.02986 0.03769 Eigenvalues --- 0.04650 0.05222 0.05522 0.06193 0.09771 Eigenvalues --- 0.10169 0.13415 0.15398 0.15671 0.15763 Eigenvalues --- 0.16001 0.16020 0.16099 0.18481 0.21879 Eigenvalues --- 0.22284 0.25533 0.27851 0.28783 0.36589 Eigenvalues --- 0.36847 0.37123 0.37226 0.37228 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37695 0.42158 Eigenvalues --- 0.58531 0.69573 RFO step: Lambda=-9.40846709D-04 EMin= 1.00194015D-03 Quartic linear search produced a step of 0.66131. Iteration 1 RMS(Cart)= 0.10451329 RMS(Int)= 0.01862618 Iteration 2 RMS(Cart)= 0.03064935 RMS(Int)= 0.00100571 Iteration 3 RMS(Cart)= 0.00081889 RMS(Int)= 0.00075744 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00075744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03534 0.00010 0.00023 0.00074 0.00097 2.03631 R2 2.85821 0.00059 0.00251 0.00010 0.00148 2.85969 R3 2.47852 0.00567 -0.00197 0.00492 0.00231 2.48083 R4 2.05453 0.00013 0.00132 0.00206 0.00338 2.05791 R5 2.05414 -0.00065 -0.00017 -0.00156 -0.00174 2.05241 R6 2.91597 -0.00150 0.00008 -0.00524 -0.00569 2.91028 R7 2.04981 -0.00009 0.00071 0.00115 0.00186 2.05167 R8 2.05644 -0.00027 0.00150 0.00078 0.00228 2.05872 R9 2.87202 -0.00106 -0.00493 0.00049 -0.00492 2.86711 R10 2.03328 0.00065 0.00064 0.00208 0.00273 2.03600 R11 5.07360 0.00058 0.08137 0.15739 0.24003 5.31363 R12 2.48041 0.00470 -0.00554 0.00581 0.00027 2.48068 R13 2.02553 0.00000 0.00524 0.00148 0.00719 2.03272 R14 2.03099 -0.00096 -0.00010 -0.00183 -0.00193 2.02906 R15 2.02682 0.00014 -0.00036 -0.00104 -0.00141 2.02542 R16 2.02820 0.00020 -0.00008 0.00080 0.00072 2.02892 A1 1.99694 -0.00090 -0.00173 -0.00679 -0.00706 1.98988 A2 2.07095 0.00104 0.00136 0.00687 0.00970 2.08065 A3 2.21514 -0.00013 0.00030 0.00001 -0.00263 2.21251 A4 1.87736 0.00040 0.00205 -0.00163 0.00168 1.87904 A5 1.90983 -0.00039 0.00021 0.00117 0.00205 1.91188 A6 2.02017 -0.00018 -0.00346 -0.00223 -0.00890 2.01127 A7 1.84755 -0.00008 0.00172 -0.00263 -0.00127 1.84628 A8 1.88330 -0.00015 -0.00827 0.00407 -0.00372 1.87957 A9 1.91725 0.00042 0.00794 0.00114 0.01039 1.92763 A10 1.89577 0.00094 0.00537 0.00161 0.00712 1.90290 A11 1.89016 -0.00058 0.00726 -0.00403 0.00344 1.89360 A12 2.02774 -0.00060 -0.00383 0.00993 0.00541 2.03315 A13 1.85951 -0.00026 0.00254 -0.00587 -0.00354 1.85597 A14 1.90806 -0.00032 -0.00631 0.00009 -0.00640 1.90166 A15 1.87547 0.00084 -0.00436 -0.00318 -0.00694 1.86852 A16 2.00792 -0.00150 -0.00685 -0.01715 -0.02404 1.98388 A17 2.20689 0.00063 0.00300 0.01506 0.01801 2.22490 A18 2.06763 0.00086 0.00387 0.00135 0.00516 2.07279 A19 2.13320 0.00051 -0.00562 -0.00367 -0.01083 2.12237 A20 2.11944 -0.00039 -0.00067 0.00055 0.00047 2.11991 A21 2.03053 -0.00012 0.00680 0.00297 0.01035 2.04088 A22 2.14318 0.00002 0.00077 0.00314 0.00371 2.14689 A23 2.11538 0.00018 -0.00463 -0.00015 -0.00499 2.11039 A24 2.02424 -0.00018 0.00368 -0.00211 0.00138 2.02562 D1 -0.89956 -0.00024 -0.06000 -0.08043 -0.14052 -1.04007 D2 1.09977 -0.00032 -0.05679 -0.08379 -0.14007 0.95970 D3 -3.00633 -0.00021 -0.04856 -0.08299 -0.13120 -3.13753 D4 2.22319 -0.00006 -0.06550 -0.07456 -0.13990 2.08329 D5 -2.06067 -0.00014 -0.06229 -0.07792 -0.13946 -2.20013 D6 0.11642 -0.00004 -0.05406 -0.07712 -0.13059 -0.01417 D7 -3.12962 0.00048 -0.01156 0.01703 0.00607 -3.12355 D8 0.00543 -0.00022 0.01346 -0.00931 0.00426 0.00970 D9 0.03153 0.00031 -0.00584 0.01108 0.00560 0.03713 D10 -3.11660 -0.00038 0.01918 -0.01527 0.00379 -3.11281 D11 0.92212 0.00015 -0.02292 -0.01669 -0.03933 0.88279 D12 2.93504 0.00002 -0.01343 -0.02489 -0.03790 2.89714 D13 -1.23674 0.00025 -0.01610 -0.02540 -0.04062 -1.27736 D14 -1.18145 -0.00012 -0.01695 -0.01617 -0.03293 -1.21438 D15 0.83147 -0.00025 -0.00747 -0.02437 -0.03150 0.79997 D16 2.94288 -0.00002 -0.01013 -0.02488 -0.03422 2.90866 D17 3.09538 -0.00017 -0.01868 -0.01588 -0.03481 3.06056 D18 -1.17489 -0.00030 -0.00919 -0.02408 -0.03338 -1.20827 D19 0.93652 -0.00007 -0.01186 -0.02459 -0.03610 0.90041 D20 2.71767 0.00088 0.08262 0.18498 0.26731 2.98497 D21 -0.46637 0.00088 0.08334 0.16407 0.24723 -0.21914 D22 0.56519 0.00034 0.08348 0.17537 0.25900 0.82418 D23 -2.61885 0.00033 0.08421 0.15445 0.23893 -2.37992 D24 -1.44629 0.00036 0.08613 0.18394 0.27004 -1.17625 D25 1.65286 0.00036 0.08686 0.16302 0.24997 1.90283 D26 0.05979 -0.00026 0.02678 -0.00035 0.02651 0.08630 D27 -3.11272 0.00060 -0.00441 0.03509 0.03076 -3.08196 D28 -3.12554 -0.00032 0.02729 -0.02228 0.00493 -3.12061 D29 -0.01487 0.00054 -0.00390 0.01316 0.00918 -0.00569 Item Value Threshold Converged? Maximum Force 0.005675 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.428339 0.001800 NO RMS Displacement 0.125246 0.001200 NO Predicted change in Energy=-8.418100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157704 -1.168190 -0.083487 2 1 0 -4.178395 -1.202736 -0.427224 3 6 0 -2.833949 0.043090 0.763862 4 1 0 -3.025277 0.929157 0.160374 5 1 0 -3.527062 0.098579 1.598188 6 6 0 -1.380242 0.123700 1.265868 7 1 0 -0.707274 -0.016249 0.425472 8 1 0 -1.198919 1.130943 1.639275 9 6 0 -0.992397 -0.838067 2.373343 10 1 0 0.064080 -0.851462 2.584252 11 6 0 -2.330726 -2.125498 -0.434356 12 1 0 -1.308458 -2.137997 -0.099874 13 1 0 -2.646732 -2.936611 -1.062956 14 6 0 -1.793066 -1.571842 3.110732 15 1 0 -2.851308 -1.624175 2.949022 16 1 0 -1.406964 -2.179861 3.906961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077570 0.000000 3 C 1.513280 2.185933 0.000000 4 H 2.115625 2.493977 1.088999 0.000000 5 H 2.137559 2.493983 1.086086 1.734634 0.000000 6 C 2.578587 3.529256 1.540055 2.139396 2.172533 7 H 2.755108 3.766102 2.154246 2.517381 3.056084 8 H 3.477178 4.312048 2.150139 2.358697 2.547099 9 C 3.291436 4.257551 2.599650 3.486103 2.811173 10 H 4.194883 5.214497 3.537317 4.311602 3.843332 11 C 1.312798 2.065290 2.528187 3.188577 3.241754 12 H 2.088182 3.036183 2.798267 3.524575 3.578810 13 H 2.085129 2.399264 3.500133 4.072345 4.131470 14 C 3.496885 4.282892 3.033024 4.059304 2.843385 15 H 3.081868 3.652096 2.748635 3.785013 2.291130 16 H 4.473504 5.236484 4.105711 5.130481 3.875117 6 7 8 9 10 6 C 0.000000 7 H 1.085697 0.000000 8 H 1.089427 1.741000 0.000000 9 C 1.517209 2.133280 2.111518 0.000000 10 H 2.185211 2.439856 2.533392 1.077407 0.000000 11 C 2.975411 2.797111 4.023101 3.366270 4.058356 12 H 2.643043 2.266986 3.704403 2.811852 3.277738 13 H 4.048817 3.808600 5.093448 4.353029 4.999847 14 C 2.539450 3.287770 3.134205 1.312721 2.060369 15 H 2.837624 3.681116 3.469367 2.098791 3.038031 16 H 3.504637 4.158310 4.018346 2.079485 2.382892 11 12 13 14 15 11 C 0.000000 12 H 1.075670 0.000000 13 H 1.073733 1.832018 0.000000 14 C 3.628120 3.295962 4.473367 0.000000 15 H 3.459708 3.455454 4.226146 1.071805 0.000000 16 H 4.438842 4.008264 5.177815 1.073658 1.820045 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 -1.624659 -0.081859 0.374850 2 1 0 -2.400589 -0.045823 1.121705 3 6 0 -0.593734 1.018342 0.504345 4 1 0 -1.114165 1.970841 0.415941 5 1 0 -0.171143 1.004319 1.504747 6 6 0 0.525852 0.996858 -0.552932 7 1 0 0.079199 0.928283 -1.540118 8 1 0 1.050926 1.950820 -0.519703 9 6 0 1.572156 -0.092336 -0.408615 10 1 0 2.242153 -0.162601 -1.249432 11 6 0 -1.660743 -1.020998 -0.541750 12 1 0 -0.897508 -1.102809 -1.295305 13 1 0 -2.450598 -1.747849 -0.568583 14 6 0 1.771551 -0.876405 0.625171 15 1 0 1.136729 -0.876769 1.488749 16 1 0 2.582451 -1.580022 0.635585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3327611 2.5390366 2.1845147 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.6899192211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687083534 A.U. after 13 cycles Convg = 0.2633D-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 -0.005156347 0.002204135 0.000775090 2 1 0.000396044 -0.000262978 -0.000351134 3 6 0.002269439 0.001634868 -0.000653965 4 1 -0.000325971 -0.000801833 0.000153848 5 1 0.000892418 -0.000643187 0.000476421 6 6 -0.000531856 -0.000827404 0.001379625 7 1 -0.000103723 0.000862786 0.000126065 8 1 -0.000248702 -0.000719162 -0.000976777 9 6 0.002450179 0.005269621 -0.000792818 10 1 -0.000092383 -0.000091019 0.000331029 11 6 0.004854332 -0.001005714 0.000162218 12 1 -0.002643719 -0.002265270 -0.001857356 13 1 0.000560851 0.000013804 0.000604180 14 6 -0.001534590 -0.003706226 0.000829468 15 1 -0.000474841 0.000790473 -0.000014902 16 1 -0.000311130 -0.000452894 -0.000190991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269621 RMS 0.001716220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003702523 RMS 0.001068292 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.79D-04 DEPred=-8.42D-04 R= 9.26D-01 SS= 1.41D+00 RLast= 7.60D-01 DXNew= 2.5121D+00 2.2802D+00 Trust test= 9.26D-01 RLast= 7.60D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00241 0.00976 0.01294 0.01617 Eigenvalues --- 0.02481 0.02692 0.02877 0.03015 0.03731 Eigenvalues --- 0.04704 0.05231 0.05466 0.06655 0.09726 Eigenvalues --- 0.10287 0.13396 0.15620 0.15736 0.15838 Eigenvalues --- 0.16004 0.16102 0.16437 0.18418 0.21941 Eigenvalues --- 0.22861 0.25699 0.27703 0.28732 0.36599 Eigenvalues --- 0.36984 0.37120 0.37227 0.37229 0.37230 Eigenvalues --- 0.37236 0.37246 0.37252 0.38472 0.42848 Eigenvalues --- 0.58443 0.63362 RFO step: Lambda=-4.71894834D-04 EMin= 1.15886608D-03 Quartic linear search produced a step of 0.09422. Iteration 1 RMS(Cart)= 0.05268028 RMS(Int)= 0.00183999 Iteration 2 RMS(Cart)= 0.00301321 RMS(Int)= 0.00004897 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00004890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 -0.00025 0.00009 -0.00036 -0.00027 2.03605 R2 2.85969 0.00060 0.00014 0.00416 0.00423 2.86392 R3 2.48083 0.00370 0.00022 0.00418 0.00436 2.48519 R4 2.05791 -0.00068 0.00032 -0.00062 -0.00031 2.05761 R5 2.05241 -0.00024 -0.00016 -0.00094 -0.00110 2.05130 R6 2.91028 -0.00111 -0.00054 -0.00314 -0.00371 2.90658 R7 2.05167 -0.00027 0.00018 0.00015 0.00032 2.05199 R8 2.05872 -0.00104 0.00021 -0.00166 -0.00144 2.05728 R9 2.86711 -0.00155 -0.00046 -0.00245 -0.00294 2.86417 R10 2.03600 -0.00002 0.00026 0.00024 0.00049 2.03650 R11 5.31363 0.00142 0.02262 0.14984 0.17254 5.48617 R12 2.48068 0.00365 0.00003 0.00445 0.00448 2.48516 R13 2.03272 -0.00253 0.00068 -0.00456 -0.00385 2.02887 R14 2.02906 -0.00053 -0.00018 -0.00082 -0.00101 2.02806 R15 2.02542 0.00043 -0.00013 -0.00013 -0.00026 2.02516 R16 2.02892 0.00000 0.00007 0.00008 0.00014 2.02906 A1 1.98988 0.00097 -0.00067 0.00063 0.00002 1.98990 A2 2.08065 0.00004 0.00091 -0.00357 -0.00260 2.07805 A3 2.21251 -0.00101 -0.00025 0.00270 0.00224 2.21475 A4 1.87904 -0.00012 0.00016 -0.00376 -0.00356 1.87548 A5 1.91188 -0.00094 0.00019 -0.00285 -0.00259 1.90929 A6 2.01127 0.00160 -0.00084 0.01120 0.01017 2.02144 A7 1.84628 0.00048 -0.00012 0.00179 0.00165 1.84793 A8 1.87957 -0.00021 -0.00035 0.00409 0.00376 1.88333 A9 1.92763 -0.00085 0.00098 -0.01083 -0.00975 1.91789 A10 1.90290 0.00098 0.00067 0.00409 0.00474 1.90764 A11 1.89360 -0.00029 0.00032 -0.00220 -0.00186 1.89174 A12 2.03315 -0.00189 0.00051 0.00171 0.00215 2.03530 A13 1.85597 -0.00055 -0.00033 -0.00599 -0.00632 1.84965 A14 1.90166 0.00028 -0.00060 0.00553 0.00488 1.90654 A15 1.86852 0.00155 -0.00065 -0.00416 -0.00478 1.86374 A16 1.98388 0.00126 -0.00227 -0.00123 -0.00355 1.98033 A17 2.22490 -0.00185 0.00170 0.00052 0.00217 2.22706 A18 2.07279 0.00062 0.00049 0.00176 0.00219 2.07498 A19 2.12237 0.00138 -0.00102 0.00462 0.00351 2.12588 A20 2.11991 -0.00015 0.00004 -0.00162 -0.00154 2.11837 A21 2.04088 -0.00124 0.00098 -0.00301 -0.00200 2.03888 A22 2.14689 -0.00090 0.00035 -0.00369 -0.00335 2.14354 A23 2.11039 0.00085 -0.00047 0.00158 0.00110 2.11149 A24 2.02562 0.00006 0.00013 0.00187 0.00199 2.02760 D1 -1.04007 0.00070 -0.01324 0.00255 -0.01069 -1.05076 D2 0.95970 0.00072 -0.01320 0.00119 -0.01197 0.94773 D3 -3.13753 0.00003 -0.01236 -0.00713 -0.01947 3.12619 D4 2.08329 0.00100 -0.01318 -0.01349 -0.02667 2.05661 D5 -2.20013 0.00102 -0.01314 -0.01485 -0.02795 -2.22808 D6 -0.01417 0.00033 -0.01230 -0.02318 -0.03545 -0.04962 D7 -3.12355 0.00105 0.00057 -0.00461 -0.00399 -3.12754 D8 0.00970 -0.00012 0.00040 -0.00784 -0.00743 0.00227 D9 0.03713 0.00073 0.00053 0.01214 0.01268 0.04981 D10 -3.11281 -0.00045 0.00036 0.00890 0.00925 -3.10357 D11 0.88279 0.00101 -0.00371 -0.01158 -0.01524 0.86755 D12 2.89714 0.00073 -0.00357 -0.01768 -0.02121 2.87593 D13 -1.27736 0.00124 -0.00383 -0.02369 -0.02745 -1.30481 D14 -1.21438 0.00029 -0.00310 -0.01697 -0.02006 -1.23444 D15 0.79997 0.00000 -0.00297 -0.02307 -0.02604 0.77394 D16 2.90866 0.00051 -0.00322 -0.02908 -0.03227 2.87638 D17 3.06056 0.00029 -0.00328 -0.01569 -0.01898 3.04158 D18 -1.20827 0.00000 -0.00315 -0.02180 -0.02496 -1.23322 D19 0.90041 0.00051 -0.00340 -0.02780 -0.03119 0.86922 D20 2.98497 0.00027 0.02519 0.07948 0.10466 3.08963 D21 -0.21914 0.00106 0.02330 0.09975 0.12303 -0.09611 D22 0.82418 0.00014 0.02440 0.06812 0.09253 0.91671 D23 -2.37992 0.00093 0.02251 0.08839 0.11090 -2.26903 D24 -1.17625 -0.00016 0.02544 0.07453 0.09998 -1.07627 D25 1.90283 0.00063 0.02355 0.09480 0.11835 2.02118 D26 0.08630 -0.00098 0.00250 -0.01491 -0.01242 0.07388 D27 -3.08196 -0.00080 0.00290 -0.02581 -0.02292 -3.10487 D28 -3.12061 -0.00014 0.00046 0.00617 0.00664 -3.11397 D29 -0.00569 0.00004 0.00087 -0.00472 -0.00385 -0.00953 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.204881 0.001800 NO RMS Displacement 0.052635 0.001200 NO Predicted change in Energy=-2.834426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168774 -1.171318 -0.068520 2 1 0 -4.196536 -1.202299 -0.390392 3 6 0 -2.819997 0.045302 0.765142 4 1 0 -3.009855 0.925804 0.153392 5 1 0 -3.503632 0.114473 1.605485 6 6 0 -1.367313 0.120914 1.264865 7 1 0 -0.691915 -0.050506 0.432062 8 1 0 -1.173190 1.137079 1.603854 9 6 0 -0.993866 -0.800868 2.408567 10 1 0 0.046359 -0.743043 2.684173 11 6 0 -2.351762 -2.130007 -0.446557 12 1 0 -1.322666 -2.149587 -0.141170 13 1 0 -2.687750 -2.937578 -1.068410 14 6 0 -1.789959 -1.591207 3.094910 15 1 0 -2.828191 -1.715598 2.860241 16 1 0 -1.415344 -2.178781 3.911810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077430 0.000000 3 C 1.515521 2.187836 0.000000 4 H 2.114810 2.496545 1.088838 0.000000 5 H 2.137214 2.489484 1.085503 1.735122 0.000000 6 C 2.587091 3.534865 1.538093 2.140365 2.163312 7 H 2.764350 3.779606 2.156120 2.530550 3.051211 8 H 3.479639 4.311650 2.146483 2.349854 2.544933 9 C 3.317140 4.272284 2.598385 3.483019 2.789573 10 H 4.254153 5.259850 3.538385 4.304689 3.808062 11 C 1.315106 2.065669 2.533659 3.182924 3.251980 12 H 2.090551 3.036214 2.807301 3.520142 3.596301 13 H 2.085866 2.397360 3.503852 4.064760 4.138888 14 C 3.476309 4.253256 3.027699 4.059066 2.839790 15 H 2.998313 3.564051 2.736837 3.786428 2.319438 16 H 4.464585 5.215120 4.101355 5.128998 3.865113 6 7 8 9 10 6 C 0.000000 7 H 1.085867 0.000000 8 H 1.088664 1.736398 0.000000 9 C 1.515651 2.135600 2.106029 0.000000 10 H 2.181588 2.469142 2.487821 1.077668 0.000000 11 C 2.994119 2.802032 4.033245 3.429610 4.180445 12 H 2.670973 2.265520 3.724194 2.903155 3.440226 13 H 4.067198 3.817061 5.102716 4.418613 5.135486 14 C 2.541466 3.266530 3.169731 1.315092 2.064013 15 H 2.837633 3.637617 3.529207 2.098926 3.039720 16 H 3.506739 4.142650 4.047250 2.082313 2.388516 11 12 13 14 15 11 C 0.000000 12 H 1.073631 0.000000 13 H 1.073201 1.828705 0.000000 14 C 3.626005 3.316981 4.466763 0.000000 15 H 3.366546 3.385767 4.116705 1.071666 0.000000 16 H 4.458095 4.054144 5.195900 1.073734 1.821119 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 -1.622242 -0.078757 0.378106 2 1 0 -2.385689 -0.056529 1.138046 3 6 0 -0.577824 1.010070 0.521105 4 1 0 -1.092759 1.967223 0.455776 5 1 0 -0.149946 0.970442 1.517934 6 6 0 0.544486 1.004089 -0.530615 7 1 0 0.106663 0.941470 -1.522329 8 1 0 1.058389 1.962962 -0.489929 9 6 0 1.605964 -0.067916 -0.384776 10 1 0 2.337976 -0.057373 -1.175609 11 6 0 -1.693573 -0.984393 -0.572810 12 1 0 -0.950254 -1.054482 -1.344333 13 1 0 -2.495411 -1.696896 -0.606801 14 6 0 1.739569 -0.937100 0.593045 15 1 0 1.036087 -1.019173 1.397313 16 1 0 2.556663 -1.633595 0.605601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3398253 2.5279528 2.1659608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4208865278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687425047 A.U. after 12 cycles Convg = 0.5822D-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 -0.001848146 0.001336938 -0.000452124 2 1 0.000211082 -0.000207907 0.000004447 3 6 0.000604523 0.000253834 -0.000595435 4 1 -0.000122599 -0.000677939 0.000155335 5 1 0.000134263 -0.000383087 0.000561841 6 6 0.000172680 0.000299370 0.001204448 7 1 0.000159139 0.000069262 0.000177066 8 1 -0.000604722 -0.000020007 -0.000840654 9 6 0.001098372 0.001961572 -0.000126063 10 1 -0.000347179 -0.000376785 0.000498753 11 6 0.001669009 0.000961433 0.001350517 12 1 -0.001062159 -0.001707130 -0.001120738 13 1 0.000336489 -0.000303388 0.000353321 14 6 0.000503978 -0.002071512 -0.001354174 15 1 -0.000578961 0.000716980 0.000095045 16 1 -0.000325771 0.000148364 0.000088415 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071512 RMS 0.000842619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002259964 RMS 0.000742438 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.42D-04 DEPred=-2.83D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 3.8348D+00 1.0004D+00 Trust test= 1.20D+00 RLast= 3.33D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00238 0.00958 0.01318 0.01553 Eigenvalues --- 0.02464 0.02694 0.02738 0.03331 0.03613 Eigenvalues --- 0.04574 0.05177 0.05409 0.05853 0.09802 Eigenvalues --- 0.10156 0.13233 0.15570 0.15725 0.15817 Eigenvalues --- 0.15911 0.16051 0.16172 0.18441 0.21508 Eigenvalues --- 0.22093 0.25169 0.28350 0.28693 0.35684 Eigenvalues --- 0.36821 0.37108 0.37149 0.37228 0.37229 Eigenvalues --- 0.37231 0.37236 0.37263 0.37325 0.41114 Eigenvalues --- 0.56739 0.63503 RFO step: Lambda=-2.53784500D-04 EMin= 1.33661690D-03 Quartic linear search produced a step of 0.50811. Iteration 1 RMS(Cart)= 0.03611578 RMS(Int)= 0.00078102 Iteration 2 RMS(Cart)= 0.00111969 RMS(Int)= 0.00003527 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00003527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03605 -0.00020 -0.00013 -0.00074 -0.00087 2.03517 R2 2.86392 -0.00041 0.00215 -0.00030 0.00187 2.86579 R3 2.48519 0.00093 0.00222 -0.00031 0.00191 2.48710 R4 2.05761 -0.00061 -0.00016 -0.00190 -0.00206 2.05555 R5 2.05130 0.00033 -0.00056 0.00121 0.00065 2.05195 R6 2.90658 -0.00018 -0.00188 0.00124 -0.00063 2.90594 R7 2.05199 -0.00005 0.00016 0.00019 0.00035 2.05234 R8 2.05728 -0.00039 -0.00073 -0.00084 -0.00157 2.05570 R9 2.86417 -0.00095 -0.00150 0.00019 -0.00130 2.86286 R10 2.03650 -0.00023 0.00025 -0.00096 -0.00071 2.03579 R11 5.48617 0.00049 0.08767 0.03200 0.11965 5.60582 R12 2.48516 0.00036 0.00228 -0.00092 0.00135 2.48652 R13 2.02887 -0.00113 -0.00196 -0.00295 -0.00491 2.02396 R14 2.02806 -0.00008 -0.00051 0.00039 -0.00013 2.02793 R15 2.02516 0.00046 -0.00013 0.00091 0.00078 2.02593 R16 2.02906 -0.00013 0.00007 -0.00052 -0.00044 2.02862 A1 1.98990 0.00028 0.00001 0.00065 0.00060 1.99050 A2 2.07805 -0.00013 -0.00132 -0.00319 -0.00457 2.07347 A3 2.21475 -0.00014 0.00114 0.00313 0.00427 2.21902 A4 1.87548 0.00003 -0.00181 -0.00304 -0.00497 1.87050 A5 1.90929 -0.00074 -0.00132 -0.00339 -0.00467 1.90462 A6 2.02144 0.00092 0.00517 0.00778 0.01298 2.03441 A7 1.84793 0.00028 0.00084 0.00188 0.00274 1.85067 A8 1.88333 -0.00022 0.00191 0.00441 0.00629 1.88962 A9 1.91789 -0.00030 -0.00495 -0.00778 -0.01270 1.90518 A10 1.90764 0.00120 0.00241 0.00221 0.00461 1.91225 A11 1.89174 -0.00052 -0.00095 -0.00428 -0.00522 1.88652 A12 2.03530 -0.00204 0.00109 -0.00599 -0.00489 2.03041 A13 1.84965 -0.00031 -0.00321 -0.00003 -0.00323 1.84642 A14 1.90654 -0.00009 0.00248 -0.00148 0.00099 1.90753 A15 1.86374 0.00189 -0.00243 0.01018 0.00773 1.87147 A16 1.98033 0.00181 -0.00180 0.01067 0.00883 1.98916 A17 2.22706 -0.00226 0.00110 -0.00978 -0.00872 2.21834 A18 2.07498 0.00046 0.00111 -0.00079 0.00028 2.07526 A19 2.12588 0.00169 0.00178 0.00976 0.01156 2.13743 A20 2.11837 -0.00041 -0.00078 -0.00302 -0.00382 2.11455 A21 2.03888 -0.00129 -0.00101 -0.00674 -0.00777 2.03111 A22 2.14354 -0.00061 -0.00170 -0.00375 -0.00556 2.13798 A23 2.11149 0.00058 0.00056 0.00331 0.00375 2.11524 A24 2.02760 0.00006 0.00101 0.00143 0.00233 2.02993 D1 -1.05076 0.00032 -0.00543 -0.00472 -0.01018 -1.06094 D2 0.94773 0.00029 -0.00608 -0.00584 -0.01192 0.93580 D3 3.12619 -0.00003 -0.00989 -0.01321 -0.02310 3.10309 D4 2.05661 0.00084 -0.01355 0.01578 0.00221 2.05883 D5 -2.22808 0.00081 -0.01420 0.01467 0.00047 -2.22761 D6 -0.04962 0.00050 -0.01801 0.00730 -0.01071 -0.06033 D7 -3.12754 0.00069 -0.00203 0.00254 0.00049 -3.12704 D8 0.00227 -0.00003 -0.00377 0.00131 -0.00247 -0.00020 D9 0.04981 0.00013 0.00644 -0.01897 -0.01252 0.03729 D10 -3.10357 -0.00059 0.00470 -0.02019 -0.01549 -3.11905 D11 0.86755 0.00053 -0.00774 0.00434 -0.00336 0.86419 D12 2.87593 0.00052 -0.01078 0.00316 -0.00759 2.86835 D13 -1.30481 0.00120 -0.01395 0.00908 -0.00483 -1.30964 D14 -1.23444 0.00005 -0.01019 -0.00017 -0.01041 -1.24485 D15 0.77394 0.00003 -0.01323 -0.00136 -0.01463 0.75931 D16 2.87638 0.00072 -0.01640 0.00457 -0.01188 2.86450 D17 3.04158 -0.00001 -0.00965 -0.00075 -0.01039 3.03119 D18 -1.23322 -0.00003 -0.01268 -0.00193 -0.01462 -1.24784 D19 0.86922 0.00066 -0.01585 0.00399 -0.01186 0.85735 D20 3.08963 0.00030 0.05318 0.00574 0.05893 -3.13462 D21 -0.09611 0.00076 0.06251 0.00847 0.07100 -0.02511 D22 0.91671 0.00031 0.04701 0.00859 0.05560 0.97232 D23 -2.26903 0.00077 0.05635 0.01132 0.06767 -2.20136 D24 -1.07627 -0.00027 0.05080 0.00408 0.05487 -1.02141 D25 2.02118 0.00019 0.06013 0.00680 0.06693 2.08811 D26 0.07388 -0.00088 -0.00631 -0.02541 -0.03171 0.04217 D27 -3.10487 -0.00005 -0.01164 0.00789 -0.00374 -3.10862 D28 -3.11397 -0.00037 0.00338 -0.02232 -0.01894 -3.13291 D29 -0.00953 0.00045 -0.00196 0.01099 0.00903 -0.00051 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.143328 0.001800 NO RMS Displacement 0.036084 0.001200 NO Predicted change in Energy=-1.774398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170089 -1.172097 -0.058264 2 1 0 -4.204284 -1.207516 -0.356667 3 6 0 -2.806334 0.047378 0.766578 4 1 0 -3.004827 0.922140 0.151279 5 1 0 -3.481105 0.117633 1.614406 6 6 0 -1.355110 0.130256 1.268359 7 1 0 -0.673767 -0.051015 0.442271 8 1 0 -1.166401 1.152520 1.588896 9 6 0 -0.991312 -0.777227 2.425613 10 1 0 0.031507 -0.683428 2.750580 11 6 0 -2.364844 -2.138248 -0.445951 12 1 0 -1.329775 -2.168513 -0.172407 13 1 0 -2.722667 -2.951011 -1.048443 14 6 0 -1.787687 -1.607935 3.063625 15 1 0 -2.812674 -1.752099 2.784395 16 1 0 -1.435022 -2.188056 3.895183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076968 0.000000 3 C 1.516510 2.188768 0.000000 4 H 2.111172 2.496425 1.087750 0.000000 5 H 2.134937 2.482768 1.085847 1.736321 0.000000 6 C 2.598115 3.542335 1.537759 2.143948 2.154011 7 H 2.781902 3.800046 2.159328 2.542744 3.046882 8 H 3.483065 4.310883 2.141710 2.345128 2.535645 9 C 3.327557 4.271935 2.593583 3.480615 2.767291 10 H 4.287029 5.279355 3.538881 4.307382 3.777702 11 C 1.316119 2.063438 2.538130 3.183117 3.252708 12 H 2.095860 3.036490 2.823489 3.530255 3.612116 13 H 2.084509 2.390297 3.505943 4.064510 4.133106 14 C 3.441974 4.206980 3.009008 4.045302 2.818774 15 H 2.923160 3.478423 2.703654 3.757895 2.304685 16 H 4.435355 5.168027 4.082380 5.114139 3.834658 6 7 8 9 10 6 C 0.000000 7 H 1.086052 0.000000 8 H 1.087832 1.733763 0.000000 9 C 1.514962 2.135852 2.110609 0.000000 10 H 2.186725 2.495125 2.480967 1.077293 0.000000 11 C 3.017372 2.829350 4.050435 3.461915 4.251684 12 H 2.713077 2.300428 3.762730 2.966470 3.549988 13 H 4.090475 3.850999 5.120203 4.448819 5.211524 14 C 2.536023 3.245969 3.190757 1.315807 2.064504 15 H 2.822431 3.599188 3.546300 2.096774 3.038514 16 H 3.504449 4.131471 4.068238 2.084935 2.392641 11 12 13 14 15 11 C 0.000000 12 H 1.071033 0.000000 13 H 1.073134 1.822057 0.000000 14 C 3.596035 3.315997 4.425737 0.000000 15 H 3.284022 3.333927 4.016981 1.072078 0.000000 16 H 4.439876 4.068998 5.165227 1.073499 1.822589 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 1.618744 -0.064796 -0.372962 2 1 0 2.370301 -0.052504 -1.144241 3 6 0 0.559871 1.010170 -0.524746 4 1 0 1.068306 1.970645 -0.478047 5 1 0 0.128791 0.947025 -1.519355 6 6 0 -0.571712 1.012674 0.516510 7 1 0 -0.147292 0.962764 1.514952 8 1 0 -1.081429 1.971982 0.459111 9 6 0 -1.625681 -0.065130 0.366187 10 1 0 -2.403120 -0.023921 1.110802 11 6 0 1.711535 -0.958651 0.588589 12 1 0 0.990328 -1.031920 1.377007 13 1 0 2.517515 -1.666778 0.612451 14 6 0 -1.691909 -0.985166 -0.572161 15 1 0 -0.946331 -1.083286 -1.336253 16 1 0 -2.502154 -1.688608 -0.604931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3257430 2.5427211 2.1623081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4374808255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687591509 A.U. after 13 cycles Convg = 0.1933D-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 0.000662897 -0.000328260 0.000684125 2 1 -0.000104363 0.000300328 -0.000072253 3 6 -0.000949473 -0.000505714 -0.000410667 4 1 0.000279344 0.000350784 0.000269764 5 1 -0.000521074 0.000022496 -0.000126292 6 6 0.000778705 0.000196337 -0.000492377 7 1 0.000141549 -0.000363725 -0.000051894 8 1 -0.000298021 0.000135385 -0.000040669 9 6 -0.000026979 0.000242890 0.000202104 10 1 -0.000051406 -0.000257537 -0.000180751 11 6 -0.000875388 0.001139168 0.000614932 12 1 0.000748475 -0.000526206 0.000329806 13 1 0.000139401 -0.000184005 -0.000228785 14 6 -0.000064576 0.000463333 -0.000260322 15 1 0.000169654 -0.000519121 -0.000090127 16 1 -0.000028744 -0.000166153 -0.000146591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139168 RMS 0.000420794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000856104 RMS 0.000334563 Search for a local minimum. Step number 10 out of a maximum of 79 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 8 9 10 DE= -1.66D-04 DEPred=-1.77D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.8348D+00 6.2089D-01 Trust test= 9.38D-01 RLast= 2.07D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00233 0.01019 0.01275 0.01695 Eigenvalues --- 0.02389 0.02692 0.02747 0.03411 0.03734 Eigenvalues --- 0.04411 0.05134 0.05432 0.05973 0.09845 Eigenvalues --- 0.10074 0.13371 0.15441 0.15667 0.15904 Eigenvalues --- 0.15985 0.16125 0.16267 0.18356 0.22022 Eigenvalues --- 0.22572 0.24864 0.28541 0.28813 0.35309 Eigenvalues --- 0.36883 0.37146 0.37160 0.37229 0.37231 Eigenvalues --- 0.37236 0.37248 0.37272 0.37616 0.40498 Eigenvalues --- 0.56482 0.63935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.97891168D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96817 0.03183 Iteration 1 RMS(Cart)= 0.02531564 RMS(Int)= 0.00042772 Iteration 2 RMS(Cart)= 0.00066682 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03517 0.00011 0.00003 0.00009 0.00012 2.03529 R2 2.86579 -0.00079 -0.00006 -0.00175 -0.00181 2.86398 R3 2.48710 -0.00028 -0.00006 -0.00121 -0.00127 2.48584 R4 2.05555 0.00008 0.00007 -0.00009 -0.00002 2.05553 R5 2.05195 0.00023 -0.00002 0.00081 0.00079 2.05274 R6 2.90594 0.00041 0.00002 0.00149 0.00151 2.90746 R7 2.05234 0.00019 -0.00001 0.00089 0.00088 2.05322 R8 2.05570 0.00006 0.00005 0.00003 0.00008 2.05578 R9 2.86286 -0.00004 0.00004 0.00211 0.00215 2.86502 R10 2.03579 -0.00013 0.00002 -0.00035 -0.00033 2.03546 R11 5.60582 -0.00045 -0.00381 0.02918 0.02537 5.63119 R12 2.48652 -0.00015 -0.00004 -0.00005 -0.00009 2.48642 R13 2.02396 0.00068 0.00016 0.00080 0.00096 2.02491 R14 2.02793 0.00022 0.00000 0.00069 0.00069 2.02862 R15 2.02593 -0.00007 -0.00002 -0.00038 -0.00041 2.02552 R16 2.02862 -0.00003 0.00001 -0.00010 -0.00009 2.02853 A1 1.99050 -0.00051 -0.00002 -0.00185 -0.00189 1.98861 A2 2.07347 -0.00001 0.00015 0.00021 0.00033 2.07380 A3 2.21902 0.00052 -0.00014 0.00140 0.00125 2.22026 A4 1.87050 0.00067 0.00016 -0.00025 -0.00009 1.87041 A5 1.90462 -0.00040 0.00015 0.00062 0.00077 1.90538 A6 2.03441 -0.00029 -0.00041 0.00059 0.00018 2.03460 A7 1.85067 -0.00013 -0.00009 -0.00086 -0.00094 1.84973 A8 1.88962 -0.00057 -0.00020 -0.00124 -0.00144 1.88818 A9 1.90518 0.00072 0.00040 0.00094 0.00134 1.90652 A10 1.91225 0.00031 -0.00015 -0.00004 -0.00019 1.91206 A11 1.88652 -0.00047 0.00017 -0.00371 -0.00354 1.88298 A12 2.03041 0.00002 0.00016 0.00284 0.00300 2.03340 A13 1.84642 0.00015 0.00010 0.00090 0.00100 1.84742 A14 1.90753 -0.00038 -0.00003 -0.00048 -0.00051 1.90702 A15 1.87147 0.00039 -0.00025 0.00030 0.00006 1.87153 A16 1.98916 0.00009 -0.00028 0.00064 0.00034 1.98950 A17 2.21834 -0.00007 0.00028 0.00113 0.00139 2.21973 A18 2.07526 -0.00001 -0.00001 -0.00145 -0.00148 2.07378 A19 2.13743 0.00086 -0.00037 0.00240 0.00203 2.13946 A20 2.11455 -0.00022 0.00012 -0.00016 -0.00004 2.11451 A21 2.03111 -0.00063 0.00025 -0.00224 -0.00199 2.02912 A22 2.13798 0.00029 0.00018 0.00093 0.00109 2.13907 A23 2.11524 -0.00007 -0.00012 0.00021 0.00007 2.11531 A24 2.02993 -0.00023 -0.00007 -0.00123 -0.00132 2.02861 D1 -1.06094 0.00005 0.00032 0.01223 0.01255 -1.04839 D2 0.93580 0.00004 0.00038 0.01141 0.01179 0.94759 D3 3.10309 0.00047 0.00074 0.01365 0.01438 3.11747 D4 2.05883 0.00001 -0.00007 -0.00068 -0.00075 2.05808 D5 -2.22761 0.00000 -0.00001 -0.00151 -0.00152 -2.22913 D6 -0.06033 0.00042 0.00034 0.00073 0.00108 -0.05925 D7 -3.12704 0.00012 -0.00002 -0.00602 -0.00604 -3.13308 D8 -0.00020 0.00009 0.00008 -0.00641 -0.00634 -0.00654 D9 0.03729 0.00017 0.00040 0.00746 0.00786 0.04516 D10 -3.11905 0.00014 0.00049 0.00707 0.00757 -3.11149 D11 0.86419 0.00015 0.00011 -0.00927 -0.00916 0.85503 D12 2.86835 0.00023 0.00024 -0.01024 -0.00999 2.85835 D13 -1.30964 0.00039 0.00015 -0.01078 -0.01063 -1.32028 D14 -1.24485 -0.00009 0.00033 -0.00838 -0.00804 -1.25289 D15 0.75931 -0.00001 0.00047 -0.00934 -0.00887 0.75043 D16 2.86450 0.00016 0.00038 -0.00989 -0.00951 2.85499 D17 3.03119 -0.00001 0.00033 -0.00719 -0.00686 3.02433 D18 -1.24784 0.00007 0.00047 -0.00816 -0.00769 -1.25553 D19 0.85735 0.00024 0.00038 -0.00870 -0.00833 0.84903 D20 -3.13462 0.00017 -0.00188 0.04698 0.04510 -3.08952 D21 -0.02511 0.00054 -0.00226 0.05896 0.05670 0.03159 D22 0.97232 0.00006 -0.00177 0.04525 0.04348 1.01579 D23 -2.20136 0.00043 -0.00215 0.05723 0.05508 -2.14628 D24 -1.02141 -0.00012 -0.00175 0.04428 0.04253 -0.97888 D25 2.08811 0.00024 -0.00213 0.05625 0.05413 2.14224 D26 0.04217 0.00022 0.00101 0.00069 0.00170 0.04387 D27 -3.10862 -0.00037 0.00012 -0.01132 -0.01120 -3.11982 D28 -3.13291 0.00060 0.00060 0.01323 0.01383 -3.11908 D29 -0.00051 0.00001 -0.00029 0.00122 0.00093 0.00042 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.103621 0.001800 NO RMS Displacement 0.025392 0.001200 NO Predicted change in Energy=-4.238176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.174865 -1.168170 -0.053845 2 1 0 -4.206219 -1.190964 -0.363333 3 6 0 -2.805414 0.052342 0.765152 4 1 0 -2.997573 0.925191 0.145165 5 1 0 -3.481580 0.131980 1.611571 6 6 0 -1.353229 0.130410 1.267376 7 1 0 -0.672545 -0.067184 0.443881 8 1 0 -1.160041 1.156481 1.572864 9 6 0 -0.993527 -0.762246 2.438847 10 1 0 0.017370 -0.638502 2.789503 11 6 0 -2.376302 -2.140901 -0.436595 12 1 0 -1.342581 -2.182420 -0.157507 13 1 0 -2.737821 -2.950630 -1.041612 14 6 0 -1.777446 -1.621610 3.053811 15 1 0 -2.786358 -1.806933 2.742945 16 1 0 -1.426260 -2.194059 3.891232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077030 0.000000 3 C 1.515553 2.186673 0.000000 4 H 2.110260 2.489479 1.087739 0.000000 5 H 2.134965 2.485061 1.086263 1.736028 0.000000 6 C 2.598132 3.541863 1.538559 2.143572 2.156003 7 H 2.778760 3.794908 2.160239 2.545544 3.048580 8 H 3.479899 4.305642 2.139807 2.338449 2.537842 9 C 3.337143 4.284554 2.597642 3.482043 2.770277 10 H 4.307614 5.299461 3.541663 4.304364 3.771448 11 C 1.315448 2.063091 2.537449 3.182034 3.253092 12 H 2.096834 3.037396 2.825835 3.533817 3.614056 13 H 2.084192 2.390122 3.505254 4.061761 4.134616 14 C 3.437428 4.214412 3.016089 4.054027 2.838875 15 H 2.894994 3.470502 2.714578 3.775921 2.350048 16 H 4.435504 5.180318 4.089103 5.121696 3.851188 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087872 1.734823 0.000000 9 C 1.516102 2.136827 2.111674 0.000000 10 H 2.187839 2.510842 2.467483 1.077118 0.000000 11 C 3.018120 2.824593 4.048449 3.475762 4.288890 12 H 2.716540 2.298878 3.765072 2.979897 3.594164 13 H 4.091617 3.845298 5.117933 4.466003 5.254946 14 C 2.537890 3.232457 3.208143 1.315757 2.063425 15 H 2.825679 3.575000 3.577124 2.097163 3.037810 16 H 3.506154 4.120184 4.083114 2.084891 2.391157 11 12 13 14 15 11 C 0.000000 12 H 1.071538 0.000000 13 H 1.073500 1.821670 0.000000 14 C 3.579277 3.288796 4.411474 0.000000 15 H 3.223221 3.261611 3.953893 1.071861 0.000000 16 H 4.431195 4.049620 5.159994 1.073454 1.821619 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 1.620052 -0.062980 -0.368447 2 1 0 2.382628 -0.039454 -1.128657 3 6 0 0.563757 1.012705 -0.523504 4 1 0 1.072740 1.972531 -0.470162 5 1 0 0.139120 0.954413 -1.521629 6 6 0 -0.574074 1.014385 0.512113 7 1 0 -0.155152 0.952591 1.512715 8 1 0 -1.073527 1.979323 0.458191 9 6 0 -1.639047 -0.052283 0.348965 10 1 0 -2.441643 0.017233 1.063942 11 6 0 1.707479 -0.959827 0.589898 12 1 0 0.979096 -1.041996 1.371500 13 1 0 2.517201 -1.664020 0.619302 14 6 0 -1.681245 -1.001075 -0.561655 15 1 0 -0.905622 -1.137714 -1.288722 16 1 0 -2.496374 -1.698457 -0.600703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3247072 2.5489994 2.1543512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.3947663198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687630896 A.U. after 10 cycles Convg = 0.9267D-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 0.000017501 0.000856338 -0.000313627 2 1 -0.000186994 -0.000111291 0.000222417 3 6 -0.000635768 -0.000756924 0.000381404 4 1 0.000274399 0.000252202 0.000094192 5 1 -0.000114651 -0.000173893 -0.000040036 6 6 0.000665399 0.000560026 0.000148095 7 1 0.000033599 -0.000203419 0.000178821 8 1 -0.000035895 -0.000065126 -0.000013274 9 6 -0.000225872 0.000018498 -0.000701675 10 1 0.000022100 0.000144826 -0.000108700 11 6 -0.000086309 -0.000169219 0.000378775 12 1 0.000385672 -0.000297408 0.000378838 13 1 0.000119195 -0.000009091 -0.000047467 14 6 -0.000099624 -0.000210404 -0.000662264 15 1 -0.000173116 0.000102984 0.000005611 16 1 0.000040364 0.000061901 0.000098889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856338 RMS 0.000316396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001113735 RMS 0.000313534 Search for a local minimum. Step number 11 out of a maximum of 79 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 9 10 11 DE= -3.94D-05 DEPred=-4.24D-05 R= 9.29D-01 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 3.8348D+00 3.9514D-01 Trust test= 9.29D-01 RLast= 1.32D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00219 0.00946 0.01503 0.01612 Eigenvalues --- 0.02115 0.02712 0.02744 0.03521 0.03795 Eigenvalues --- 0.04186 0.05108 0.05448 0.05917 0.09706 Eigenvalues --- 0.10047 0.13406 0.14584 0.15667 0.15914 Eigenvalues --- 0.15991 0.16204 0.16291 0.17207 0.22019 Eigenvalues --- 0.22633 0.24461 0.27900 0.28723 0.35555 Eigenvalues --- 0.36894 0.37147 0.37158 0.37230 0.37231 Eigenvalues --- 0.37236 0.37242 0.37351 0.37781 0.39839 Eigenvalues --- 0.57344 0.63707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.45717424D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93804 0.15503 -0.09308 Iteration 1 RMS(Cart)= 0.01190008 RMS(Int)= 0.00008827 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00001719 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03529 0.00012 -0.00009 0.00019 0.00010 2.03539 R2 2.86398 -0.00021 0.00029 -0.00087 -0.00061 2.86337 R3 2.48584 0.00064 0.00026 0.00028 0.00052 2.48636 R4 2.05553 0.00010 -0.00019 0.00009 -0.00010 2.05542 R5 2.05274 0.00003 0.00001 0.00027 0.00028 2.05302 R6 2.90746 0.00008 -0.00015 0.00176 0.00160 2.90905 R7 2.05322 -0.00008 -0.00002 0.00008 0.00006 2.05328 R8 2.05578 -0.00007 -0.00015 -0.00043 -0.00058 2.05520 R9 2.86502 -0.00104 -0.00025 0.00037 0.00010 2.86512 R10 2.03546 0.00000 -0.00005 -0.00022 -0.00027 2.03519 R11 5.63119 -0.00045 0.00956 -0.04418 -0.03459 5.59660 R12 2.48642 -0.00009 0.00013 0.00069 0.00082 2.48724 R13 2.02491 0.00034 -0.00052 0.00086 0.00035 2.02526 R14 2.02862 -0.00001 -0.00005 0.00035 0.00029 2.02892 R15 2.02552 0.00014 0.00010 0.00001 0.00011 2.02563 R16 2.02853 0.00006 -0.00004 0.00014 0.00010 2.02863 A1 1.98861 -0.00021 0.00017 -0.00046 -0.00025 1.98836 A2 2.07380 -0.00012 -0.00045 0.00034 -0.00007 2.07373 A3 2.22026 0.00033 0.00032 0.00025 0.00051 2.22077 A4 1.87041 0.00041 -0.00046 0.00186 0.00143 1.87184 A5 1.90538 -0.00034 -0.00048 -0.00028 -0.00074 1.90464 A6 2.03460 0.00005 0.00120 -0.00056 0.00057 2.03516 A7 1.84973 0.00006 0.00031 -0.00006 0.00025 1.84998 A8 1.88818 -0.00048 0.00067 -0.00190 -0.00121 1.88697 A9 1.90652 0.00029 -0.00127 0.00095 -0.00028 1.90624 A10 1.91206 0.00051 0.00044 -0.00146 -0.00102 1.91105 A11 1.88298 0.00022 -0.00027 -0.00008 -0.00034 1.88264 A12 2.03340 -0.00111 -0.00064 -0.00130 -0.00195 2.03145 A13 1.84742 -0.00009 -0.00036 0.00198 0.00162 1.84904 A14 1.90702 0.00005 0.00012 -0.00005 0.00007 1.90709 A15 1.87153 0.00050 0.00072 0.00131 0.00204 1.87357 A16 1.98950 0.00017 0.00080 0.00121 0.00201 1.99150 A17 2.21973 -0.00071 -0.00090 -0.00148 -0.00238 2.21735 A18 2.07378 0.00054 0.00012 0.00036 0.00046 2.07424 A19 2.13946 0.00057 0.00095 0.00141 0.00233 2.14179 A20 2.11451 -0.00017 -0.00035 0.00028 -0.00006 2.11445 A21 2.02912 -0.00040 -0.00060 -0.00170 -0.00228 2.02684 A22 2.13907 -0.00002 -0.00059 0.00055 -0.00003 2.13903 A23 2.11531 -0.00004 0.00034 0.00029 0.00064 2.11595 A24 2.02861 0.00007 0.00030 -0.00089 -0.00059 2.02803 D1 -1.04839 -0.00013 -0.00173 0.02163 0.01991 -1.02848 D2 0.94759 -0.00002 -0.00184 0.02240 0.02057 0.96816 D3 3.11747 0.00014 -0.00304 0.02303 0.02000 3.13747 D4 2.05808 0.00016 0.00025 0.02650 0.02675 2.08483 D5 -2.22913 0.00027 0.00014 0.02726 0.02742 -2.20171 D6 -0.05925 0.00043 -0.00106 0.02790 0.02685 -0.03240 D7 -3.13308 0.00030 0.00042 0.00455 0.00499 -3.12809 D8 -0.00654 0.00021 0.00016 0.00386 0.00402 -0.00252 D9 0.04516 0.00000 -0.00165 -0.00050 -0.00215 0.04301 D10 -3.11149 -0.00009 -0.00191 -0.00120 -0.00312 -3.11460 D11 0.85503 0.00000 0.00026 -0.00493 -0.00466 0.85036 D12 2.85835 0.00028 -0.00009 -0.00339 -0.00347 2.85488 D13 -1.32028 0.00036 0.00021 -0.00262 -0.00239 -1.32266 D14 -1.25289 -0.00020 -0.00047 -0.00551 -0.00598 -1.25887 D15 0.75043 0.00008 -0.00081 -0.00397 -0.00478 0.74565 D16 2.85499 0.00016 -0.00052 -0.00320 -0.00370 2.85129 D17 3.02433 -0.00017 -0.00054 -0.00493 -0.00547 3.01886 D18 -1.25553 0.00011 -0.00088 -0.00339 -0.00427 -1.25981 D19 0.84903 0.00019 -0.00059 -0.00261 -0.00320 0.84583 D20 -3.08952 0.00002 0.00269 -0.00932 -0.00663 -3.09616 D21 0.03159 0.00010 0.00310 -0.00382 -0.00073 0.03086 D22 1.01579 0.00013 0.00248 -0.00630 -0.00381 1.01198 D23 -2.14628 0.00021 0.00289 -0.00080 0.00209 -2.14419 D24 -0.97888 -0.00005 0.00247 -0.00928 -0.00681 -0.98569 D25 2.14224 0.00003 0.00288 -0.00378 -0.00091 2.14133 D26 0.04387 -0.00015 -0.00306 -0.00374 -0.00680 0.03707 D27 -3.11982 0.00004 0.00035 -0.00608 -0.00573 -3.12555 D28 -3.11908 -0.00007 -0.00262 0.00199 -0.00063 -3.11971 D29 0.00042 0.00012 0.00078 -0.00034 0.00044 0.00085 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.054976 0.001800 NO RMS Displacement 0.011919 0.001200 NO Predicted change in Energy=-2.651042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172718 -1.164078 -0.058267 2 1 0 -4.199818 -1.179710 -0.382195 3 6 0 -2.806982 0.053277 0.766483 4 1 0 -3.003536 0.929526 0.152798 5 1 0 -3.481917 0.124402 1.614833 6 6 0 -1.353537 0.135674 1.266958 7 1 0 -0.674244 -0.059098 0.441603 8 1 0 -1.164035 1.161626 1.574064 9 6 0 -0.991186 -0.760181 2.435238 10 1 0 0.020939 -0.641033 2.783499 11 6 0 -2.377165 -2.145880 -0.424722 12 1 0 -1.348601 -2.199271 -0.128415 13 1 0 -2.736357 -2.953893 -1.033685 14 6 0 -1.775472 -1.622857 3.046009 15 1 0 -2.785917 -1.803140 2.736961 16 1 0 -1.423846 -2.202583 3.878290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077083 0.000000 3 C 1.515232 2.186255 0.000000 4 H 2.111006 2.483180 1.087683 0.000000 5 H 2.134255 2.490825 1.086413 1.736265 0.000000 6 C 2.599038 3.542775 1.539404 2.143373 2.156651 7 H 2.777270 3.789998 2.160265 2.546838 3.048470 8 H 3.479685 4.304042 2.140069 2.336157 2.539699 9 C 3.337631 4.290600 2.596838 3.480544 2.767543 10 H 4.306816 5.303450 3.542253 4.305194 3.771164 11 C 1.315725 2.063337 2.537717 3.191237 3.245681 12 H 2.098559 3.038642 2.828726 3.550670 3.604082 13 H 2.084536 2.390373 3.505519 4.069406 4.128729 14 C 3.435012 4.222134 3.011590 4.048885 2.830748 15 H 2.893323 3.480936 2.707307 3.767323 2.336452 16 H 4.430974 5.186909 4.084766 5.117110 3.843665 6 7 8 9 10 6 C 0.000000 7 H 1.086548 0.000000 8 H 1.087567 1.735663 0.000000 9 C 1.516157 2.136949 2.113016 0.000000 10 H 2.189145 2.511256 2.473151 1.076978 0.000000 11 C 3.019120 2.829332 4.050485 3.467055 4.278803 12 H 2.720121 2.315172 3.772019 2.961595 3.575331 13 H 4.092746 3.848197 5.119574 4.459979 5.246227 14 C 2.536825 3.231250 3.208399 1.316190 2.063973 15 H 2.823406 3.573446 3.573887 2.097584 3.038273 16 H 3.505916 4.119132 4.085934 2.085694 2.392574 11 12 13 14 15 11 C 0.000000 12 H 1.071724 0.000000 13 H 1.073656 1.820668 0.000000 14 C 3.561118 3.254449 4.397597 0.000000 15 H 3.206367 3.230043 3.942646 1.071919 0.000000 16 H 4.407715 4.007413 5.139519 1.073506 1.821380 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 1.623533 -0.056367 -0.360168 2 1 0 2.398066 -0.019994 -1.107752 3 6 0 0.564202 1.015136 -0.520251 4 1 0 1.068480 1.977473 -0.468603 5 1 0 0.141803 0.951712 -1.519174 6 6 0 -0.576706 1.016532 0.513235 7 1 0 -0.159135 0.954227 1.514404 8 1 0 -1.076298 1.980947 0.457433 9 6 0 -1.638423 -0.052905 0.346525 10 1 0 -2.441280 0.009100 1.061686 11 6 0 1.697041 -0.968403 0.585305 12 1 0 0.955350 -1.068568 1.352413 13 1 0 2.509240 -1.669813 0.618406 14 6 0 -1.672679 -1.000787 -0.566001 15 1 0 -0.896122 -1.129357 -1.293628 16 1 0 -2.481915 -1.704964 -0.607069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3145853 2.5611164 2.1573504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4684940340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687667798 A.U. after 10 cycles Convg = 0.4067D-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 0.000288768 0.000344586 -0.000119971 2 1 -0.000093282 -0.000033850 0.000057150 3 6 -0.000283070 -0.000414639 0.000501071 4 1 0.000171687 0.000144031 0.000018768 5 1 -0.000116928 -0.000037613 -0.000123375 6 6 0.000115592 0.000193915 0.000126777 7 1 0.000058667 -0.000165729 0.000223614 8 1 0.000111913 0.000048845 0.000071886 9 6 -0.000604628 -0.000684166 -0.000779416 10 1 0.000059558 0.000258401 -0.000063871 11 6 -0.000147883 -0.000225044 0.000142796 12 1 0.000220301 0.000099196 0.000408959 13 1 -0.000011954 0.000082388 0.000007826 14 6 0.000195140 0.000171647 -0.000561386 15 1 -0.000034401 0.000016123 -0.000052801 16 1 0.000070522 0.000201909 0.000141974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779416 RMS 0.000261229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000879955 RMS 0.000198535 Search for a local minimum. Step number 12 out of a maximum of 79 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 9 10 11 12 DE= -3.69D-05 DEPred=-2.65D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 7.11D-02 DXNew= 3.8348D+00 2.1344D-01 Trust test= 1.39D+00 RLast= 7.11D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00184 0.00618 0.01373 0.01605 Eigenvalues --- 0.02218 0.02712 0.02953 0.03680 0.03889 Eigenvalues --- 0.04503 0.05125 0.05443 0.05954 0.09975 Eigenvalues --- 0.10265 0.13342 0.14821 0.15869 0.15918 Eigenvalues --- 0.16008 0.16250 0.16478 0.16914 0.22131 Eigenvalues --- 0.22504 0.26487 0.27483 0.28960 0.34235 Eigenvalues --- 0.36881 0.37152 0.37208 0.37228 0.37232 Eigenvalues --- 0.37234 0.37262 0.37339 0.37896 0.38572 Eigenvalues --- 0.56254 0.64790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.82923457D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09361 -0.86643 -0.27110 0.04391 Iteration 1 RMS(Cart)= 0.02868408 RMS(Int)= 0.00045002 Iteration 2 RMS(Cart)= 0.00056010 RMS(Int)= 0.00009461 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00009461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03539 0.00007 0.00017 0.00012 0.00029 2.03568 R2 2.86337 -0.00014 -0.00115 -0.00019 -0.00149 2.86188 R3 2.48636 0.00016 0.00020 -0.00055 -0.00043 2.48593 R4 2.05542 0.00007 -0.00003 0.00012 0.00009 2.05551 R5 2.05302 -0.00003 0.00046 0.00020 0.00066 2.05368 R6 2.90905 -0.00012 0.00212 0.00027 0.00232 2.91137 R7 2.05328 -0.00010 0.00025 -0.00016 0.00009 2.05337 R8 2.05520 0.00009 -0.00054 0.00020 -0.00034 2.05486 R9 2.86512 -0.00088 0.00066 -0.00205 -0.00145 2.86367 R10 2.03519 0.00006 -0.00034 0.00027 -0.00006 2.03513 R11 5.59660 -0.00046 -0.03731 -0.04748 -0.08464 5.51197 R12 2.48724 -0.00061 0.00081 -0.00154 -0.00073 2.48651 R13 2.02526 0.00017 0.00082 0.00023 0.00110 2.02636 R14 2.02892 -0.00006 0.00048 -0.00013 0.00036 2.02927 R15 2.02563 0.00004 -0.00001 0.00007 0.00006 2.02570 R16 2.02863 0.00002 0.00011 0.00014 0.00025 2.02888 A1 1.98836 -0.00016 -0.00073 0.00019 -0.00037 1.98798 A2 2.07373 -0.00013 0.00020 0.00017 0.00054 2.07427 A3 2.22077 0.00029 0.00065 -0.00026 0.00000 2.22077 A4 1.87184 0.00023 0.00176 -0.00004 0.00189 1.87372 A5 1.90464 -0.00018 -0.00043 0.00085 0.00050 1.90514 A6 2.03516 -0.00005 0.00009 -0.00086 -0.00116 2.03400 A7 1.84998 0.00000 -0.00006 0.00022 0.00011 1.85009 A8 1.88697 -0.00027 -0.00193 -0.00104 -0.00290 1.88407 A9 1.90624 0.00027 0.00056 0.00091 0.00162 1.90786 A10 1.91105 0.00032 -0.00136 -0.00044 -0.00178 1.90927 A11 1.88264 0.00012 -0.00095 0.00168 0.00076 1.88340 A12 2.03145 -0.00037 -0.00124 0.00043 -0.00091 2.03054 A13 1.84904 -0.00004 0.00214 0.00082 0.00294 1.85198 A14 1.90709 -0.00015 -0.00008 -0.00175 -0.00185 1.90523 A15 1.87357 0.00014 0.00190 -0.00062 0.00135 1.87492 A16 1.99150 -0.00021 0.00188 -0.00164 0.00023 1.99173 A17 2.21735 -0.00007 -0.00191 0.00082 -0.00110 2.21625 A18 2.07424 0.00027 0.00016 0.00069 0.00084 2.07508 A19 2.14179 0.00019 0.00250 -0.00191 0.00041 2.14220 A20 2.11445 -0.00014 0.00009 0.00054 0.00072 2.11517 A21 2.02684 -0.00005 -0.00260 0.00142 -0.00109 2.02575 A22 2.13903 0.00003 0.00046 0.00031 0.00076 2.13980 A23 2.11595 -0.00016 0.00055 -0.00061 -0.00007 2.11588 A24 2.02803 0.00013 -0.00104 0.00043 -0.00062 2.02741 D1 -1.02848 -0.00007 0.02507 0.01770 0.04276 -0.98572 D2 0.96816 -0.00004 0.02570 0.01836 0.04412 1.01228 D3 3.13747 0.00014 0.02615 0.01966 0.04585 -3.09987 D4 2.08483 0.00005 0.02899 0.02207 0.05108 2.13591 D5 -2.20171 0.00008 0.02962 0.02273 0.05244 -2.14928 D6 -0.03240 0.00026 0.03007 0.02403 0.05416 0.02176 D7 -3.12809 0.00009 0.00406 -0.00199 0.00214 -3.12596 D8 -0.00252 0.00009 0.00307 0.00251 0.00559 0.00307 D9 0.04301 -0.00004 -0.00002 -0.00656 -0.00653 0.03647 D10 -3.11460 -0.00004 -0.00101 -0.00205 -0.00308 -3.11768 D11 0.85036 -0.00005 -0.00704 -0.00165 -0.00865 0.84171 D12 2.85488 0.00013 -0.00573 0.00000 -0.00569 2.84920 D13 -1.32266 0.00017 -0.00481 0.00077 -0.00394 -1.32661 D14 -1.25887 -0.00010 -0.00791 -0.00020 -0.00808 -1.26695 D15 0.74565 0.00008 -0.00660 0.00144 -0.00511 0.74054 D16 2.85129 0.00012 -0.00569 0.00221 -0.00337 2.84792 D17 3.01886 -0.00010 -0.00709 -0.00038 -0.00750 3.01136 D18 -1.25981 0.00009 -0.00578 0.00126 -0.00453 -1.26434 D19 0.84583 0.00012 -0.00487 0.00203 -0.00279 0.84304 D20 -3.09616 0.00011 0.00040 0.02161 0.02198 -3.07417 D21 0.03086 0.00004 0.00896 0.01071 0.01965 0.05051 D22 1.01198 0.00009 0.00327 0.02335 0.02664 1.03862 D23 -2.14419 0.00002 0.01183 0.01246 0.02431 -2.11988 D24 -0.98569 0.00014 -0.00019 0.02360 0.02341 -0.96228 D25 2.14133 0.00006 0.00837 0.01270 0.02108 2.16241 D26 0.03707 0.00005 -0.00565 0.00464 -0.00101 0.03606 D27 -3.12555 0.00022 -0.00864 0.01282 0.00417 -3.12137 D28 -3.11971 -0.00003 0.00328 -0.00673 -0.00344 -3.12316 D29 0.00085 0.00014 0.00029 0.00145 0.00174 0.00259 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.130874 0.001800 NO RMS Displacement 0.028772 0.001200 NO Predicted change in Energy=-3.943484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171410 -1.153328 -0.065017 2 1 0 -4.187000 -1.149451 -0.424183 3 6 0 -2.810344 0.059090 0.767576 4 1 0 -3.009084 0.939993 0.161216 5 1 0 -3.484897 0.121887 1.617330 6 6 0 -1.354746 0.143754 1.265186 7 1 0 -0.678501 -0.050685 0.437192 8 1 0 -1.166153 1.169040 1.574432 9 6 0 -0.988388 -0.755762 2.428394 10 1 0 0.017253 -0.620787 2.789331 11 6 0 -2.385952 -2.156257 -0.393234 12 1 0 -1.369714 -2.230359 -0.059159 13 1 0 -2.739695 -2.960837 -1.010212 14 6 0 -1.764255 -1.636836 3.022603 15 1 0 -2.768645 -1.830939 2.702281 16 1 0 -1.412861 -2.215741 3.855721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077237 0.000000 3 C 1.514444 2.185416 0.000000 4 H 2.111759 2.468999 1.087731 0.000000 5 H 2.134184 2.505399 1.086760 1.736653 0.000000 6 C 2.598486 3.542317 1.540633 2.142331 2.159173 7 H 2.771756 3.776085 2.160083 2.547395 3.049322 8 H 3.478828 4.300625 2.141581 2.333674 2.544591 9 C 3.337775 4.303871 2.596503 3.478346 2.767788 10 H 4.312595 5.318074 3.541897 4.301365 3.766989 11 C 1.315498 2.063587 2.536800 3.206630 3.231097 12 H 2.099080 3.039524 2.828513 3.575924 3.580178 13 H 2.084912 2.391493 3.505065 4.081824 4.118554 14 C 3.427428 4.241176 3.009255 4.046873 2.833462 15 H 2.877380 3.500134 2.705001 3.767345 2.345989 16 H 4.426444 5.210605 4.082212 5.114289 3.842946 6 7 8 9 10 6 C 0.000000 7 H 1.086595 0.000000 8 H 1.087387 1.737483 0.000000 9 C 1.515387 2.134959 2.113224 0.000000 10 H 2.188589 2.518263 2.465747 1.076944 0.000000 11 C 3.017249 2.835213 4.051816 3.446180 4.273381 12 H 2.718552 2.339898 3.777032 2.916807 3.553632 13 H 4.090722 3.848699 5.119795 4.444484 5.245296 14 C 2.535096 3.221659 3.213699 1.315806 2.064108 15 H 2.822014 3.559303 3.583280 2.097698 3.038630 16 H 3.504492 4.112553 4.089240 2.085420 2.392967 11 12 13 14 15 11 C 0.000000 12 H 1.072304 0.000000 13 H 1.073846 1.820700 0.000000 14 C 3.510591 3.163099 4.355234 0.000000 15 H 3.136000 3.121233 3.880736 1.071952 0.000000 16 H 4.359366 3.915145 5.098330 1.073636 1.821167 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 1.630474 -0.045292 -0.340196 2 1 0 2.434964 0.018777 -1.053729 3 6 0 0.570250 1.022182 -0.513301 4 1 0 1.069119 1.987132 -0.457073 5 1 0 0.158068 0.956028 -1.516683 6 6 0 -0.580365 1.022144 0.511216 7 1 0 -0.169710 0.954869 1.514971 8 1 0 -1.079600 1.986425 0.453445 9 6 0 -1.638514 -0.048040 0.333938 10 1 0 -2.458725 0.024847 1.028019 11 6 0 1.667884 -0.989086 0.575440 12 1 0 0.894341 -1.118659 1.306658 13 1 0 2.482705 -1.686984 0.621783 14 6 0 -1.651498 -1.006744 -0.567207 15 1 0 -0.858802 -1.144332 -1.275574 16 1 0 -2.461746 -1.709086 -0.621149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2952602 2.5953742 2.1623116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7129610870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687705185 A.U. after 10 cycles Convg = 0.8449D-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 -0.000350605 0.000217019 0.000110778 2 1 0.000033292 -0.000072139 -0.000010874 3 6 0.000469034 0.000295975 0.000468084 4 1 -0.000010812 -0.000098254 -0.000070024 5 1 0.000087205 -0.000054105 -0.000136694 6 6 -0.000474156 -0.000406489 -0.000098005 7 1 0.000043391 0.000149602 0.000047792 8 1 0.000161825 0.000017330 0.000051160 9 6 -0.000425450 -0.000100330 -0.000408318 10 1 0.000123413 0.000081723 -0.000095586 11 6 0.000699313 -0.000531265 -0.000581754 12 1 -0.000283062 0.000275568 0.000314994 13 1 -0.000150757 0.000163799 0.000154268 14 6 -0.000159511 -0.000083610 0.000426254 15 1 0.000081430 0.000062052 -0.000140734 16 1 0.000155449 0.000083124 -0.000031341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699313 RMS 0.000262928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000479003 RMS 0.000148960 Search for a local minimum. Step number 13 out of a maximum of 79 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 9 10 11 12 13 DE= -3.74D-05 DEPred=-3.94D-05 R= 9.48D-01 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 3.8348D+00 4.7413D-01 Trust test= 9.48D-01 RLast= 1.58D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00197 0.00646 0.01350 0.01584 Eigenvalues --- 0.02175 0.02711 0.02915 0.03635 0.03990 Eigenvalues --- 0.04459 0.05155 0.05479 0.05874 0.09987 Eigenvalues --- 0.10095 0.13371 0.14795 0.15896 0.15983 Eigenvalues --- 0.16002 0.16140 0.16287 0.17206 0.22035 Eigenvalues --- 0.22606 0.26186 0.27646 0.29450 0.34236 Eigenvalues --- 0.36879 0.37153 0.37161 0.37231 0.37233 Eigenvalues --- 0.37234 0.37251 0.37374 0.37956 0.39494 Eigenvalues --- 0.56183 0.64528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.65328760D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94784 0.21704 -0.33189 0.01778 0.14923 Iteration 1 RMS(Cart)= 0.01104085 RMS(Int)= 0.00007668 Iteration 2 RMS(Cart)= 0.00010726 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03568 -0.00003 0.00011 -0.00019 -0.00007 2.03561 R2 2.86188 0.00014 0.00000 0.00020 0.00018 2.86207 R3 2.48593 0.00035 0.00003 0.00042 0.00044 2.48637 R4 2.05551 -0.00004 0.00029 -0.00037 -0.00008 2.05543 R5 2.05368 -0.00016 -0.00022 -0.00016 -0.00038 2.05330 R6 2.91137 -0.00048 -0.00002 -0.00136 -0.00138 2.90999 R7 2.05337 -0.00004 -0.00019 -0.00004 -0.00023 2.05313 R8 2.05486 0.00006 0.00014 0.00009 0.00024 2.05510 R9 2.86367 -0.00020 -0.00007 -0.00056 -0.00065 2.86302 R10 2.03513 0.00009 0.00012 0.00015 0.00027 2.03540 R11 5.51197 -0.00018 -0.02338 -0.01474 -0.03809 5.47387 R12 2.48651 0.00003 -0.00001 -0.00015 -0.00017 2.48635 R13 2.02636 -0.00025 0.00057 -0.00092 -0.00034 2.02602 R14 2.02927 -0.00016 -0.00007 -0.00038 -0.00044 2.02883 R15 2.02570 -0.00005 -0.00003 0.00003 -0.00001 2.02569 R16 2.02888 -0.00002 0.00008 -0.00012 -0.00004 2.02884 A1 1.98798 0.00012 0.00020 0.00082 0.00105 1.98903 A2 2.07427 -0.00003 0.00059 -0.00009 0.00052 2.07478 A3 2.22077 -0.00008 -0.00076 -0.00074 -0.00156 2.21921 A4 1.87372 -0.00012 0.00089 -0.00111 -0.00018 1.87354 A5 1.90514 0.00005 0.00042 -0.00015 0.00027 1.90541 A6 2.03400 -0.00004 -0.00181 -0.00021 -0.00208 2.03192 A7 1.85009 0.00002 -0.00022 0.00066 0.00043 1.85052 A8 1.88407 0.00009 -0.00075 0.00085 0.00012 1.88419 A9 1.90786 0.00001 0.00154 0.00005 0.00161 1.90947 A10 1.90927 -0.00008 -0.00073 0.00058 -0.00015 1.90912 A11 1.88340 0.00010 0.00127 -0.00039 0.00089 1.88429 A12 2.03054 0.00022 -0.00004 0.00078 0.00072 2.03126 A13 1.85198 -0.00005 0.00043 -0.00116 -0.00073 1.85125 A14 1.90523 0.00001 0.00005 0.00008 0.00012 1.90535 A15 1.87492 -0.00023 -0.00090 -0.00010 -0.00099 1.87393 A16 1.99173 -0.00038 -0.00106 -0.00046 -0.00150 1.99023 A17 2.21625 0.00047 0.00073 0.00089 0.00164 2.21789 A18 2.07508 -0.00009 0.00024 -0.00040 -0.00014 2.07494 A19 2.14220 -0.00023 -0.00170 -0.00055 -0.00228 2.13992 A20 2.11517 -0.00009 0.00053 -0.00068 -0.00015 2.11503 A21 2.02575 0.00031 0.00117 0.00116 0.00234 2.02809 A22 2.13980 -0.00009 0.00060 -0.00085 -0.00024 2.13956 A23 2.11588 -0.00014 -0.00046 -0.00031 -0.00076 2.11512 A24 2.02741 0.00022 -0.00019 0.00115 0.00096 2.02837 D1 -0.98572 -0.00001 0.00047 0.00732 0.00780 -0.97793 D2 1.01228 -0.00002 0.00090 0.00743 0.00834 1.02063 D3 -3.09987 0.00000 0.00195 0.00721 0.00917 -3.09070 D4 2.13591 -0.00005 0.00154 0.00664 0.00819 2.14409 D5 -2.14928 -0.00006 0.00197 0.00675 0.00873 -2.14054 D6 0.02176 -0.00004 0.00302 0.00653 0.00956 0.03132 D7 -3.12596 0.00009 0.00165 0.00264 0.00430 -3.12166 D8 0.00307 -0.00010 0.00180 -0.00421 -0.00241 0.00067 D9 0.03647 0.00013 0.00054 0.00334 0.00389 0.04036 D10 -3.11768 -0.00006 0.00069 -0.00351 -0.00282 -3.12050 D11 0.84171 -0.00004 0.00171 0.00028 0.00200 0.84371 D12 2.84920 -0.00009 0.00253 -0.00099 0.00154 2.85074 D13 -1.32661 -0.00017 0.00231 -0.00090 0.00142 -1.32519 D14 -1.26695 0.00008 0.00233 0.00121 0.00355 -1.26340 D15 0.74054 0.00003 0.00314 -0.00006 0.00309 0.74363 D16 2.84792 -0.00005 0.00293 0.00003 0.00297 2.85088 D17 3.01136 0.00000 0.00218 -0.00005 0.00214 3.01350 D18 -1.26434 -0.00004 0.00300 -0.00132 0.00168 -1.26266 D19 0.84304 -0.00012 0.00278 -0.00123 0.00155 0.84459 D20 -3.07417 -0.00003 -0.01857 -0.00247 -0.02103 -3.09521 D21 0.05051 -0.00008 -0.02121 -0.00050 -0.02172 0.02880 D22 1.03862 -0.00011 -0.01758 -0.00390 -0.02147 1.01715 D23 -2.11988 -0.00016 -0.02022 -0.00193 -0.02216 -2.14204 D24 -0.96228 0.00006 -0.01763 -0.00254 -0.02016 -0.98244 D25 2.16241 0.00002 -0.02028 -0.00057 -0.02084 2.14156 D26 0.03606 0.00009 0.00338 0.00013 0.00350 0.03956 D27 -3.12137 0.00001 0.00127 -0.00054 0.00072 -3.12065 D28 -3.12316 0.00004 0.00059 0.00218 0.00278 -3.12038 D29 0.00259 -0.00004 -0.00152 0.00152 0.00000 0.00260 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.040048 0.001800 NO RMS Displacement 0.011049 0.001200 NO Predicted change in Energy=-7.810713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.169659 -1.151978 -0.069714 2 1 0 -4.182225 -1.146768 -0.437189 3 6 0 -2.813050 0.058378 0.767964 4 1 0 -3.013315 0.940843 0.164460 5 1 0 -3.488400 0.116129 1.617186 6 6 0 -1.357964 0.143215 1.264773 7 1 0 -0.682108 -0.044274 0.435022 8 1 0 -1.170473 1.166913 1.580327 9 6 0 -0.987871 -0.761771 2.422095 10 1 0 0.024754 -0.639455 2.768138 11 6 0 -2.381753 -2.155076 -0.392426 12 1 0 -1.370052 -2.229838 -0.045553 13 1 0 -2.731342 -2.959676 -1.011334 14 6 0 -1.765827 -1.632700 3.028217 15 1 0 -2.776407 -1.815856 2.721209 16 1 0 -1.408699 -2.215304 3.856278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077198 0.000000 3 C 1.514541 2.186186 0.000000 4 H 2.111677 2.467074 1.087689 0.000000 5 H 2.134320 2.509335 1.086559 1.736741 0.000000 6 C 2.596271 3.540789 1.539901 2.141749 2.159557 7 H 2.769418 3.771878 2.159236 2.545228 3.049346 8 H 3.478021 4.300481 2.141691 2.334921 2.545248 9 C 3.334903 4.304373 2.596166 3.478252 2.769699 10 H 4.303529 5.313206 3.541299 4.301900 3.773307 11 C 1.315730 2.064071 2.536120 3.208381 3.228248 12 H 2.097845 3.038871 2.824887 3.577378 3.571507 13 H 2.084836 2.391932 3.504458 4.083631 4.116167 14 C 3.434969 4.252546 3.010841 4.047277 2.831372 15 H 2.895623 3.521289 2.707261 3.767291 2.336315 16 H 4.432275 5.221884 4.084057 5.115230 3.843731 6 7 8 9 10 6 C 0.000000 7 H 1.086471 0.000000 8 H 1.087513 1.737009 0.000000 9 C 1.515046 2.134656 2.112283 0.000000 10 H 2.187370 2.509448 2.470309 1.077086 0.000000 11 C 3.012739 2.833540 4.049020 3.435948 4.251770 12 H 2.710808 2.341133 3.771105 2.896648 3.520179 13 H 4.085922 3.845890 5.116810 4.433837 5.221484 14 C 2.535737 3.228344 3.207594 1.315719 2.064063 15 H 2.823322 3.570888 3.574569 2.097481 3.038523 16 H 3.504438 4.116589 4.083637 2.084883 2.392099 11 12 13 14 15 11 C 0.000000 12 H 1.072123 0.000000 13 H 1.073610 1.821677 0.000000 14 C 3.514689 3.156148 4.360166 0.000000 15 H 3.156825 3.131164 3.904130 1.071948 0.000000 16 H 4.359122 3.902050 5.098737 1.073617 1.821693 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 -1.632393 -0.047523 0.338957 2 1 0 -2.441690 0.019080 1.046740 3 6 0 -0.573645 1.021435 0.512790 4 1 0 -1.073940 1.985585 0.456344 5 1 0 -0.161455 0.955621 1.515973 6 6 0 0.574711 1.021687 -0.513159 7 1 0 0.162205 0.956310 -1.516147 8 1 0 1.075428 1.985368 -0.455835 9 6 0 1.632736 -0.048753 -0.339651 10 1 0 2.440635 0.013938 -1.049217 11 6 0 -1.661857 -0.995944 -0.572512 12 1 0 -0.880078 -1.128222 -1.294159 13 1 0 -2.474001 -1.696541 -0.619675 14 6 0 1.660787 -0.995693 0.573384 15 1 0 0.879435 -1.124396 1.295878 16 1 0 2.471423 -1.697997 0.621251 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2963165 2.5946866 2.1647437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7478715435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687714896 A.U. after 13 cycles Convg = 0.1819D-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 -0.000175279 0.000005278 -0.000000897 2 1 0.000028180 -0.000038938 -0.000012229 3 6 0.000325878 0.000182761 0.000075508 4 1 -0.000033995 -0.000047776 -0.000001644 5 1 0.000027849 0.000016033 -0.000031317 6 6 -0.000318582 -0.000164493 0.000065396 7 1 0.000029631 0.000046806 0.000004052 8 1 0.000095350 0.000042750 0.000036188 9 6 0.000005553 -0.000034642 -0.000324276 10 1 0.000002231 0.000109703 0.000051022 11 6 0.000196448 -0.000250868 0.000062160 12 1 -0.000112964 0.000124892 -0.000003506 13 1 -0.000028736 0.000081032 -0.000048625 14 6 -0.000059935 -0.000196734 0.000151249 15 1 -0.000005408 0.000064906 -0.000017576 16 1 0.000023780 0.000059289 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325878 RMS 0.000118189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000214994 RMS 0.000059124 Search for a local minimum. Step number 14 out of a maximum of 79 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 9 10 11 12 13 14 DE= -9.71D-06 DEPred=-7.81D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 3.8348D+00 2.0695D-01 Trust test= 1.24D+00 RLast= 6.90D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00184 0.00593 0.01382 0.01677 Eigenvalues --- 0.02185 0.02811 0.02924 0.03677 0.04089 Eigenvalues --- 0.04514 0.05117 0.05471 0.05988 0.09805 Eigenvalues --- 0.10047 0.13486 0.14769 0.15371 0.15898 Eigenvalues --- 0.16003 0.16111 0.16333 0.17038 0.21862 Eigenvalues --- 0.22706 0.25185 0.27669 0.28604 0.34178 Eigenvalues --- 0.36928 0.37112 0.37179 0.37228 0.37232 Eigenvalues --- 0.37240 0.37252 0.37380 0.37864 0.39084 Eigenvalues --- 0.56099 0.64573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.36531321D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99152 0.10039 -0.35975 0.19092 0.07692 Iteration 1 RMS(Cart)= 0.00171684 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03561 -0.00002 -0.00001 -0.00006 -0.00007 2.03554 R2 2.86207 0.00012 0.00016 0.00034 0.00053 2.86260 R3 2.48637 0.00008 -0.00009 0.00031 0.00024 2.48661 R4 2.05543 -0.00003 0.00004 -0.00011 -0.00007 2.05536 R5 2.05330 -0.00004 -0.00007 -0.00006 -0.00013 2.05316 R6 2.90999 -0.00021 -0.00032 -0.00060 -0.00090 2.90909 R7 2.05313 0.00001 -0.00007 0.00011 0.00004 2.05317 R8 2.05510 0.00007 0.00012 0.00011 0.00023 2.05533 R9 2.86302 -0.00011 -0.00032 -0.00015 -0.00046 2.86257 R10 2.03540 0.00003 0.00009 0.00004 0.00012 2.03552 R11 5.47387 -0.00004 -0.00014 -0.00400 -0.00418 5.46969 R12 2.48635 0.00013 -0.00028 0.00048 0.00021 2.48655 R13 2.02602 -0.00013 -0.00006 -0.00020 -0.00028 2.02574 R14 2.02883 -0.00002 -0.00010 -0.00003 -0.00012 2.02871 R15 2.02569 0.00000 0.00001 0.00001 0.00002 2.02571 R16 2.02884 -0.00003 0.00000 -0.00009 -0.00008 2.02876 A1 1.98903 0.00007 0.00017 0.00034 0.00047 1.98950 A2 2.07478 -0.00002 0.00004 0.00000 0.00000 2.07479 A3 2.21921 -0.00006 -0.00022 -0.00036 -0.00050 2.21872 A4 1.87354 -0.00004 -0.00020 0.00028 0.00004 1.87358 A5 1.90541 0.00001 0.00018 -0.00043 -0.00026 1.90515 A6 2.03192 0.00001 -0.00026 0.00000 -0.00017 2.03176 A7 1.85052 -0.00001 0.00001 -0.00005 -0.00003 1.85050 A8 1.88419 0.00005 0.00017 0.00032 0.00047 1.88466 A9 1.90947 -0.00003 0.00011 -0.00011 -0.00003 1.90943 A10 1.90912 -0.00001 0.00012 0.00018 0.00030 1.90941 A11 1.88429 0.00004 0.00043 0.00013 0.00055 1.88484 A12 2.03126 0.00008 0.00020 0.00006 0.00028 2.03154 A13 1.85125 -0.00002 -0.00023 -0.00044 -0.00067 1.85058 A14 1.90535 -0.00002 -0.00015 0.00016 0.00002 1.90537 A15 1.87393 -0.00007 -0.00042 -0.00015 -0.00058 1.87335 A16 1.99023 -0.00010 -0.00053 -0.00017 -0.00070 1.98953 A17 2.21789 0.00012 0.00042 0.00022 0.00064 2.21852 A18 2.07494 -0.00002 0.00007 -0.00006 0.00001 2.07495 A19 2.13992 -0.00007 -0.00072 -0.00001 -0.00069 2.13923 A20 2.11503 -0.00003 0.00009 -0.00027 -0.00020 2.11482 A21 2.02809 0.00010 0.00064 0.00031 0.00093 2.02902 A22 2.13956 -0.00004 0.00000 -0.00032 -0.00032 2.13924 A23 2.11512 -0.00003 -0.00018 -0.00005 -0.00022 2.11489 A24 2.02837 0.00007 0.00019 0.00036 0.00055 2.02892 D1 -0.97793 0.00002 -0.00243 0.00004 -0.00239 -0.98032 D2 1.02063 0.00000 -0.00243 -0.00009 -0.00253 1.01809 D3 -3.09070 -0.00002 -0.00233 -0.00059 -0.00292 -3.09363 D4 2.14409 0.00000 -0.00248 -0.00129 -0.00378 2.14032 D5 -2.14054 -0.00002 -0.00248 -0.00142 -0.00392 -2.14446 D6 0.03132 -0.00005 -0.00238 -0.00192 -0.00431 0.02701 D7 -3.12166 -0.00005 -0.00071 -0.00013 -0.00086 -3.12251 D8 0.00067 0.00005 -0.00006 0.00138 0.00132 0.00199 D9 0.04036 -0.00003 -0.00066 0.00125 0.00058 0.04095 D10 -3.12050 0.00007 -0.00001 0.00276 0.00276 -3.11774 D11 0.84371 0.00002 0.00114 0.00274 0.00388 0.84759 D12 2.85074 0.00001 0.00116 0.00238 0.00354 2.85428 D13 -1.32519 0.00000 0.00108 0.00233 0.00339 -1.32180 D14 -1.26340 0.00002 0.00145 0.00213 0.00357 -1.25982 D15 0.74363 0.00001 0.00147 0.00177 0.00323 0.74686 D16 2.85088 0.00000 0.00139 0.00172 0.00308 2.85397 D17 3.01350 0.00001 0.00129 0.00208 0.00337 3.01686 D18 -1.26266 0.00000 0.00131 0.00172 0.00302 -1.25964 D19 0.84459 -0.00001 0.00123 0.00166 0.00288 0.84747 D20 -3.09521 0.00004 0.00051 0.00024 0.00075 -3.09446 D21 0.02880 -0.00003 -0.00218 -0.00043 -0.00260 0.02619 D22 1.01715 0.00001 0.00031 -0.00018 0.00012 1.01726 D23 -2.14204 -0.00006 -0.00237 -0.00085 -0.00323 -2.14527 D24 -0.98244 0.00008 0.00087 0.00033 0.00120 -0.98124 D25 2.14156 0.00002 -0.00181 -0.00034 -0.00215 2.13941 D26 0.03956 0.00000 0.00157 -0.00013 0.00143 0.04100 D27 -3.12065 0.00006 0.00277 -0.00090 0.00187 -3.11878 D28 -3.12038 -0.00007 -0.00123 -0.00083 -0.00207 -3.12244 D29 0.00260 -0.00001 -0.00003 -0.00160 -0.00163 0.00097 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005686 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-1.272892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170142 -1.152848 -0.068235 2 1 0 -4.183230 -1.149105 -0.434180 3 6 0 -2.812694 0.058977 0.767465 4 1 0 -3.012152 0.940495 0.162380 5 1 0 -3.488333 0.118625 1.616234 6 6 0 -1.358219 0.142992 1.264724 7 1 0 -0.681829 -0.042957 0.435035 8 1 0 -1.170197 1.166188 1.581999 9 6 0 -0.988273 -0.763245 2.420798 10 1 0 0.024245 -0.640219 2.767105 11 6 0 -2.381264 -2.155023 -0.391958 12 1 0 -1.368922 -2.227279 -0.046888 13 1 0 -2.730485 -2.959480 -1.011145 14 6 0 -1.766461 -1.633334 3.028062 15 1 0 -2.777452 -1.815547 2.721805 16 1 0 -1.408983 -2.215458 3.856252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077161 0.000000 3 C 1.514822 2.186728 0.000000 4 H 2.111925 2.468549 1.087651 0.000000 5 H 2.134321 2.508828 1.086488 1.736638 0.000000 6 C 2.595967 3.540688 1.539422 2.141650 2.159060 7 H 2.770711 3.773447 2.159047 2.543998 3.049230 8 H 3.478646 4.301618 2.141769 2.336461 2.544074 9 C 3.332811 4.302038 2.595780 3.478400 2.770437 10 H 4.301866 5.311312 3.540573 4.301506 3.773401 11 C 1.315857 2.064155 2.536177 3.207420 3.229228 12 H 2.097440 3.038550 2.823937 3.574744 3.572275 13 H 2.084778 2.391823 3.504468 4.082438 4.117303 14 C 3.433401 4.249984 3.011448 4.048268 2.833277 15 H 2.894426 3.518607 2.708233 3.768489 2.338516 16 H 4.430849 5.219325 4.084613 5.116139 3.845688 6 7 8 9 10 6 C 0.000000 7 H 1.086491 0.000000 8 H 1.087632 1.736681 0.000000 9 C 1.514805 2.134473 2.111727 0.000000 10 H 2.186727 2.508747 2.468659 1.077152 0.000000 11 C 3.011991 2.834222 4.048904 3.433520 4.249797 12 H 2.708990 2.340002 3.769400 2.894436 3.518270 13 H 4.085098 3.846366 5.116642 4.431363 5.219452 14 C 2.536012 3.229475 3.206860 1.315827 2.064220 15 H 2.823683 3.572538 3.573957 2.097405 3.038578 16 H 3.504409 4.117431 4.082251 2.084814 2.392020 11 12 13 14 15 11 C 0.000000 12 H 1.071975 0.000000 13 H 1.073545 1.822022 0.000000 14 C 3.513784 3.156917 4.359266 0.000000 15 H 3.157171 3.133551 3.904574 1.071960 0.000000 16 H 4.358471 3.903363 5.098185 1.073572 1.821979 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 -1.631374 -0.048828 0.339904 2 1 0 -2.439835 0.015654 1.048783 3 6 0 -0.573979 1.022053 0.512571 4 1 0 -1.075592 1.985405 0.454935 5 1 0 -0.162080 0.957909 1.515906 6 6 0 0.574386 1.022068 -0.512651 7 1 0 0.162442 0.958474 -1.516006 8 1 0 1.076557 1.985085 -0.454628 9 6 0 1.631335 -0.049242 -0.340065 10 1 0 2.439509 0.014557 -1.049319 11 6 0 -1.660872 -0.995863 -0.573188 12 1 0 -0.879953 -1.124953 -1.296120 13 1 0 -2.472898 -1.696448 -0.621076 14 6 0 1.660564 -0.995851 0.573433 15 1 0 0.879796 -1.124176 1.296643 16 1 0 2.471705 -1.697533 0.620852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2937002 2.5964575 2.1659471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7650826246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716058 A.U. after 8 cycles Convg = 0.9191D-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 0.000028176 0.000011621 -0.000076869 2 1 0.000004942 -0.000003042 0.000006001 3 6 0.000063750 -0.000024827 0.000045526 4 1 -0.000019921 -0.000029115 -0.000026414 5 1 -0.000000404 0.000028613 0.000024680 6 6 -0.000085071 -0.000062856 -0.000002898 7 1 0.000004792 0.000003308 -0.000014474 8 1 0.000003210 0.000010345 0.000002792 9 6 -0.000005754 0.000040240 0.000035734 10 1 0.000000535 -0.000022882 -0.000002095 11 6 0.000013850 0.000078465 -0.000002747 12 1 -0.000024107 0.000004567 0.000004093 13 1 -0.000015676 -0.000028529 0.000024674 14 6 0.000019115 -0.000034414 -0.000021163 15 1 0.000013790 0.000007876 -0.000003389 16 1 -0.000001227 0.000020629 0.000006549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085071 RMS 0.000030079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065244 RMS 0.000019793 Search for a local minimum. Step number 15 out of a maximum of 79 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 8 9 10 11 12 13 14 15 DE= -1.16D-06 DEPred=-1.27D-06 R= 9.13D-01 SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.8348D+00 4.6478D-02 Trust test= 9.13D-01 RLast= 1.55D-02 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00192 0.00595 0.01364 0.01683 Eigenvalues --- 0.02367 0.02871 0.03121 0.03700 0.04031 Eigenvalues --- 0.04600 0.05101 0.05416 0.06098 0.09597 Eigenvalues --- 0.10092 0.13592 0.14374 0.15255 0.15913 Eigenvalues --- 0.16019 0.16170 0.16419 0.16811 0.22081 Eigenvalues --- 0.22424 0.23950 0.27514 0.28093 0.34590 Eigenvalues --- 0.36779 0.37095 0.37185 0.37200 0.37234 Eigenvalues --- 0.37238 0.37243 0.37308 0.37968 0.38714 Eigenvalues --- 0.56530 0.64810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.83485107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81682 0.21126 0.00001 -0.10536 0.07727 Iteration 1 RMS(Cart)= 0.00072919 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03554 -0.00001 0.00001 -0.00003 -0.00001 2.03552 R2 2.86260 -0.00002 -0.00009 0.00007 -0.00001 2.86259 R3 2.48661 -0.00006 -0.00008 0.00000 -0.00008 2.48653 R4 2.05536 -0.00001 0.00002 -0.00003 -0.00001 2.05535 R5 2.05316 0.00002 0.00001 0.00004 0.00005 2.05321 R6 2.90909 -0.00005 0.00007 -0.00027 -0.00020 2.90889 R7 2.05317 0.00001 -0.00002 0.00006 0.00005 2.05322 R8 2.05533 0.00001 0.00000 0.00005 0.00005 2.05537 R9 2.86257 0.00001 0.00002 -0.00008 -0.00006 2.86251 R10 2.03552 0.00000 0.00000 0.00000 0.00001 2.03553 R11 5.46969 -0.00001 -0.00001 0.00009 0.00007 5.46977 R12 2.48655 -0.00002 -0.00013 0.00009 -0.00004 2.48652 R13 2.02574 -0.00002 0.00005 -0.00008 -0.00004 2.02570 R14 2.02871 0.00001 0.00000 0.00003 0.00003 2.02873 R15 2.02571 -0.00001 -0.00001 -0.00001 -0.00002 2.02569 R16 2.02876 -0.00001 0.00001 -0.00003 -0.00002 2.02874 A1 1.98950 0.00001 -0.00005 0.00015 0.00010 1.98959 A2 2.07479 0.00001 0.00003 0.00004 0.00007 2.07486 A3 2.21872 -0.00002 0.00001 -0.00018 -0.00015 2.21857 A4 1.87358 -0.00005 -0.00007 -0.00030 -0.00038 1.87320 A5 1.90515 0.00003 0.00013 0.00019 0.00031 1.90546 A6 2.03176 0.00001 -0.00010 0.00008 -0.00001 2.03175 A7 1.85050 0.00000 0.00000 0.00000 0.00001 1.85051 A8 1.88466 0.00003 -0.00007 0.00012 0.00005 1.88470 A9 1.90943 -0.00002 0.00012 -0.00010 0.00001 1.90944 A10 1.90941 -0.00002 -0.00003 0.00005 0.00002 1.90943 A11 1.88484 -0.00002 -0.00003 0.00002 -0.00001 1.88483 A12 2.03154 0.00007 0.00009 0.00012 0.00022 2.03176 A13 1.85058 0.00001 0.00006 -0.00014 -0.00008 1.85050 A14 1.90537 -0.00001 -0.00006 0.00008 0.00002 1.90539 A15 1.87335 -0.00002 -0.00004 -0.00016 -0.00020 1.87315 A16 1.98953 0.00001 -0.00006 0.00004 -0.00002 1.98951 A17 2.21852 0.00001 0.00008 -0.00001 0.00007 2.21859 A18 2.07495 -0.00002 -0.00002 -0.00002 -0.00004 2.07491 A19 2.13923 0.00000 -0.00011 -0.00004 -0.00013 2.13909 A20 2.11482 0.00000 0.00006 -0.00004 0.00001 2.11483 A21 2.02902 0.00000 0.00004 0.00007 0.00011 2.02913 A22 2.13924 -0.00001 0.00008 -0.00015 -0.00007 2.13917 A23 2.11489 0.00000 -0.00003 -0.00002 -0.00005 2.11484 A24 2.02892 0.00001 -0.00005 0.00017 0.00012 2.02905 D1 -0.98032 0.00000 0.00032 -0.00078 -0.00045 -0.98077 D2 1.01809 -0.00001 0.00035 -0.00083 -0.00049 1.01761 D3 -3.09363 -0.00001 0.00053 -0.00075 -0.00022 -3.09385 D4 2.14032 0.00001 0.00029 0.00006 0.00035 2.14067 D5 -2.14446 0.00000 0.00032 0.00001 0.00032 -2.14414 D6 0.02701 0.00000 0.00050 0.00009 0.00059 0.02759 D7 -3.12251 0.00001 -0.00005 0.00069 0.00064 -3.12187 D8 0.00199 -0.00003 -0.00046 0.00022 -0.00024 0.00174 D9 0.04095 0.00000 -0.00001 -0.00018 -0.00020 0.04075 D10 -3.11774 -0.00004 -0.00043 -0.00065 -0.00108 -3.11882 D11 0.84759 -0.00001 -0.00054 0.00001 -0.00053 0.84707 D12 2.85428 -0.00003 -0.00050 -0.00011 -0.00061 2.85366 D13 -1.32180 -0.00003 -0.00051 -0.00022 -0.00073 -1.32253 D14 -1.25982 0.00002 -0.00032 0.00025 -0.00007 -1.25989 D15 0.74686 0.00001 -0.00028 0.00013 -0.00015 0.74671 D16 2.85397 0.00000 -0.00029 0.00002 -0.00027 2.85369 D17 3.01686 0.00002 -0.00034 0.00024 -0.00011 3.01676 D18 -1.25964 0.00000 -0.00030 0.00011 -0.00019 -1.25983 D19 0.84747 0.00000 -0.00032 0.00001 -0.00031 0.84716 D20 -3.09446 0.00000 0.00040 0.00092 0.00133 -3.09313 D21 0.02619 0.00001 0.00048 0.00125 0.00173 0.02792 D22 1.01726 -0.00001 0.00042 0.00070 0.00112 1.01838 D23 -2.14527 0.00000 0.00049 0.00103 0.00152 -2.14374 D24 -0.98124 0.00000 0.00040 0.00091 0.00131 -0.97993 D25 2.13941 0.00001 0.00047 0.00124 0.00171 2.14112 D26 0.04100 0.00000 0.00033 -0.00045 -0.00012 0.04088 D27 -3.11878 0.00001 0.00024 -0.00009 0.00015 -3.11863 D28 -3.12244 0.00001 0.00041 -0.00011 0.00030 -3.12214 D29 0.00097 0.00002 0.00031 0.00026 0.00057 0.00154 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002993 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-1.352438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170233 -1.152478 -0.068579 2 1 0 -4.183359 -1.148730 -0.434392 3 6 0 -2.812664 0.059086 0.767439 4 1 0 -3.011925 0.940531 0.162194 5 1 0 -3.488332 0.119015 1.616200 6 6 0 -1.358279 0.142804 1.264688 7 1 0 -0.681885 -0.043530 0.435056 8 1 0 -1.169956 1.166066 1.581654 9 6 0 -0.988396 -0.762929 2.421138 10 1 0 0.023793 -0.639016 2.768098 11 6 0 -2.381503 -2.154833 -0.391940 12 1 0 -1.369351 -2.227207 -0.046402 13 1 0 -2.730917 -2.959646 -1.010580 14 6 0 -1.766096 -1.633853 3.027787 15 1 0 -2.776624 -1.817131 2.720680 16 1 0 -1.408666 -2.215367 3.856412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.514816 2.186783 0.000000 4 H 2.111636 2.468438 1.087645 0.000000 5 H 2.134563 2.509017 1.086515 1.736660 0.000000 6 C 2.595869 3.540623 1.539319 2.141590 2.158993 7 H 2.770431 3.773291 2.158988 2.543996 3.049207 8 H 3.478509 4.301549 2.141692 2.336361 2.544087 9 C 3.333294 4.302404 2.595840 3.478401 2.770456 10 H 4.302578 5.311862 3.540547 4.301312 3.773128 11 C 1.315816 2.064154 2.536040 3.207145 3.229254 12 H 2.097310 3.038468 2.823584 3.574371 3.571986 13 H 2.084759 2.391860 3.504394 4.082370 4.117256 14 C 3.433774 4.250317 3.011731 4.048601 2.833940 15 H 2.894245 3.518544 2.708624 3.769074 2.339885 16 H 4.431524 5.219928 4.084863 5.116384 3.846154 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087657 1.736670 0.000000 9 C 1.514775 2.134480 2.111568 0.000000 10 H 2.186688 2.509116 2.467996 1.077155 0.000000 11 C 3.011735 2.833766 4.048617 3.433883 4.250764 12 H 2.708512 2.339414 3.768903 2.894476 3.519178 13 H 4.084872 3.846054 5.116423 4.431549 5.220360 14 C 2.536010 3.229070 3.207216 1.315808 2.064182 15 H 2.823643 3.571788 3.574665 2.097338 3.038510 16 H 3.504361 4.117131 4.082352 2.084758 2.391914 11 12 13 14 15 11 C 0.000000 12 H 1.071954 0.000000 13 H 1.073559 1.822078 0.000000 14 C 3.513500 3.155965 4.358556 0.000000 15 H 3.155720 3.131346 3.902529 1.071947 0.000000 16 H 4.358736 3.903031 5.098030 1.073562 1.822029 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 1.631662 -0.048722 -0.339668 2 1 0 2.440114 0.015570 -1.048562 3 6 0 0.574153 1.022004 -0.512555 4 1 0 1.075960 1.985234 -0.454680 5 1 0 0.162334 0.958130 -1.515969 6 6 0 -0.574231 1.021979 0.512490 7 1 0 -0.162404 0.958004 1.515896 8 1 0 -1.076137 1.985179 0.454751 9 6 0 -1.631687 -0.048739 0.339597 10 1 0 -2.440450 0.016018 1.048097 11 6 0 1.660701 -0.995926 0.573203 12 1 0 0.879389 -1.125029 1.295678 13 1 0 2.472282 -1.697065 0.620821 14 6 0 -1.660559 -0.996146 -0.573057 15 1 0 -0.879084 -1.125571 -1.295287 16 1 0 -2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944432 2.5964533 2.1656733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7670712769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716155 A.U. after 14 cycles Convg = 0.2598D-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 -0.000023999 -0.000010293 0.000033172 2 1 0.000008472 0.000011999 -0.000012916 3 6 0.000018703 0.000003928 -0.000022470 4 1 -0.000009661 0.000006854 -0.000001257 5 1 0.000000727 -0.000005251 -0.000001072 6 6 -0.000007671 -0.000002313 0.000006079 7 1 -0.000001009 0.000004808 -0.000002014 8 1 -0.000005964 0.000001490 -0.000011153 9 6 0.000021288 0.000006780 0.000003409 10 1 -0.000005674 -0.000006582 0.000005258 11 6 0.000003346 0.000006050 0.000017867 12 1 -0.000001683 -0.000003533 -0.000015288 13 1 0.000008289 -0.000002277 -0.000003269 14 6 -0.000001457 -0.000016949 -0.000001364 15 1 -0.000000840 0.000005687 0.000003174 16 1 -0.000002866 -0.000000400 0.000001844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033172 RMS 0.000010367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019001 RMS 0.000006030 Search for a local minimum. Step number 16 out of a maximum of 79 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 8 9 10 11 12 13 14 15 16 DE= -9.64D-08 DEPred=-1.35D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 4.25D-03 DXMaxT set to 2.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00194 0.00625 0.01509 0.01693 Eigenvalues --- 0.02458 0.02877 0.03182 0.03714 0.04018 Eigenvalues --- 0.04941 0.05206 0.05389 0.06204 0.09667 Eigenvalues --- 0.10217 0.13342 0.14916 0.15309 0.15862 Eigenvalues --- 0.15976 0.16124 0.16200 0.16900 0.21873 Eigenvalues --- 0.22278 0.24618 0.27442 0.27819 0.34451 Eigenvalues --- 0.36567 0.37102 0.37161 0.37191 0.37233 Eigenvalues --- 0.37235 0.37247 0.37393 0.37976 0.38442 Eigenvalues --- 0.56388 0.65637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.32289413D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82566 0.16499 0.00934 0.00343 -0.00343 Iteration 1 RMS(Cart)= 0.00026107 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03552 R2 2.86259 -0.00001 -0.00001 -0.00003 -0.00004 2.86255 R3 2.48653 0.00001 0.00001 -0.00001 0.00000 2.48653 R4 2.05535 0.00001 0.00000 0.00001 0.00001 2.05537 R5 2.05321 0.00000 -0.00001 0.00001 0.00001 2.05322 R6 2.90889 0.00000 0.00005 -0.00007 -0.00002 2.90887 R7 2.05322 0.00000 -0.00001 0.00001 0.00001 2.05322 R8 2.05537 0.00000 -0.00001 0.00001 0.00000 2.05537 R9 2.86251 0.00002 0.00001 0.00002 0.00003 2.86254 R10 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03552 R11 5.46977 0.00000 -0.00026 -0.00037 -0.00064 5.46913 R12 2.48652 0.00001 0.00000 0.00000 0.00001 2.48652 R13 2.02570 -0.00001 0.00001 -0.00004 -0.00002 2.02568 R14 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R15 2.02569 0.00000 0.00000 -0.00001 0.00000 2.02569 R16 2.02874 0.00000 0.00001 -0.00001 0.00000 2.02874 A1 1.98959 0.00000 -0.00002 0.00002 0.00000 1.98959 A2 2.07486 0.00001 -0.00001 0.00004 0.00003 2.07489 A3 2.21857 -0.00001 0.00003 -0.00007 -0.00004 2.21853 A4 1.87320 0.00000 0.00007 -0.00007 0.00000 1.87321 A5 1.90546 -0.00001 -0.00005 0.00001 -0.00004 1.90542 A6 2.03175 0.00000 0.00000 0.00002 0.00002 2.03176 A7 1.85051 0.00000 0.00000 -0.00002 -0.00002 1.85049 A8 1.88470 0.00001 -0.00002 0.00009 0.00007 1.88477 A9 1.90944 0.00000 0.00000 -0.00003 -0.00002 1.90942 A10 1.90943 0.00000 -0.00001 -0.00001 -0.00002 1.90941 A11 1.88483 -0.00001 0.00000 -0.00006 -0.00006 1.88477 A12 2.03176 0.00000 -0.00004 0.00007 0.00002 2.03178 A13 1.85050 0.00000 0.00003 -0.00007 -0.00004 1.85047 A14 1.90539 0.00000 -0.00001 0.00002 0.00001 1.90540 A15 1.87315 0.00001 0.00005 0.00004 0.00009 1.87324 A16 1.98951 0.00001 0.00001 0.00007 0.00008 1.98959 A17 2.21859 -0.00001 -0.00002 -0.00003 -0.00005 2.21854 A18 2.07491 0.00000 0.00001 -0.00004 -0.00003 2.07488 A19 2.13909 0.00001 0.00003 0.00002 0.00005 2.13914 A20 2.11483 0.00000 0.00000 0.00002 0.00002 2.11486 A21 2.02913 -0.00001 -0.00003 -0.00004 -0.00007 2.02906 A22 2.13917 0.00000 0.00002 -0.00004 -0.00003 2.13914 A23 2.11484 0.00000 0.00001 0.00002 0.00003 2.11487 A24 2.02905 0.00000 -0.00003 0.00003 0.00000 2.02905 D1 -0.98077 0.00001 0.00025 0.00067 0.00092 -0.97985 D2 1.01761 0.00001 0.00026 0.00062 0.00088 1.01849 D3 -3.09385 0.00000 0.00022 0.00060 0.00082 -3.09303 D4 2.14067 0.00000 0.00015 0.00027 0.00042 2.14109 D5 -2.14414 0.00000 0.00016 0.00022 0.00038 -2.14376 D6 0.02759 -0.00001 0.00012 0.00020 0.00032 0.02792 D7 -3.12187 -0.00001 -0.00010 -0.00037 -0.00047 -3.12234 D8 0.00174 0.00000 0.00005 -0.00033 -0.00028 0.00146 D9 0.04075 0.00000 0.00001 0.00004 0.00005 0.04080 D10 -3.11882 0.00001 0.00015 0.00009 0.00024 -3.11858 D11 0.84707 0.00001 0.00003 0.00002 0.00004 0.84711 D12 2.85366 0.00000 0.00005 -0.00010 -0.00005 2.85362 D13 -1.32253 0.00001 0.00008 -0.00005 0.00004 -1.32250 D14 -1.25989 0.00000 -0.00005 0.00003 -0.00002 -1.25991 D15 0.74671 -0.00001 -0.00002 -0.00009 -0.00011 0.74659 D16 2.85369 0.00000 0.00001 -0.00004 -0.00003 2.85366 D17 3.01676 0.00000 -0.00004 0.00002 -0.00002 3.01674 D18 -1.25983 -0.00001 -0.00001 -0.00010 -0.00011 -1.25994 D19 0.84716 0.00000 0.00002 -0.00005 -0.00003 0.84713 D20 -3.09313 0.00000 -0.00016 -0.00006 -0.00022 -3.09336 D21 0.02792 0.00000 -0.00021 0.00005 -0.00016 0.02776 D22 1.01838 0.00000 -0.00011 -0.00011 -0.00022 1.01817 D23 -2.14374 0.00000 -0.00015 -0.00001 -0.00016 -2.14390 D24 -0.97993 0.00000 -0.00016 -0.00006 -0.00022 -0.98015 D25 2.14112 0.00000 -0.00021 0.00004 -0.00016 2.14096 D26 0.04088 -0.00001 0.00000 -0.00019 -0.00018 0.04070 D27 -3.11863 0.00000 -0.00003 0.00012 0.00009 -3.11854 D28 -3.12214 0.00000 -0.00004 -0.00008 -0.00012 -3.12226 D29 0.00154 0.00000 -0.00008 0.00023 0.00015 0.00169 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.736396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5148 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3158 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0876 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5393 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5148 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0772 -DE/DX = 0.0 ! ! R11 R(9,12) 2.8945 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3158 -DE/DX = 0.0 ! ! R13 R(11,12) 1.072 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9954 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.8805 -DE/DX = 0.0 ! ! A3 A(3,1,11) 127.1145 -DE/DX = 0.0 ! ! A4 A(1,3,4) 107.3267 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.1748 -DE/DX = 0.0 ! ! A6 A(1,3,6) 116.4107 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.0262 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.9856 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.4029 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.4024 -DE/DX = 0.0 ! ! A11 A(3,6,8) 107.9928 -DE/DX = 0.0 ! ! A12 A(3,6,9) 116.4111 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.0261 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.171 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.3236 -DE/DX = 0.0 ! ! A16 A(6,9,10) 113.9904 -DE/DX = 0.0 ! ! A17 A(6,9,14) 127.1159 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.8837 -DE/DX = 0.0 ! ! A19 A(1,11,12) 122.561 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.1711 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2604 -DE/DX = 0.0 ! ! A22 A(9,14,15) 122.5652 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.1716 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2558 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -56.1942 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 58.3047 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -177.2644 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 122.6512 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -122.8499 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 1.581 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -178.8701 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.1 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 2.3345 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -178.6954 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 48.5333 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 163.5029 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -75.7756 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -72.1864 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 42.7831 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 163.5047 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 172.8476 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -72.1829 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 48.5386 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -177.2236 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 1.5998 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 58.3491 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -122.8275 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -56.1461 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 122.6773 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) 2.3421 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) -178.6842 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -178.8856 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.0881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170233 -1.152478 -0.068579 2 1 0 -4.183359 -1.148730 -0.434392 3 6 0 -2.812664 0.059086 0.767439 4 1 0 -3.011925 0.940531 0.162194 5 1 0 -3.488332 0.119015 1.616200 6 6 0 -1.358279 0.142804 1.264688 7 1 0 -0.681885 -0.043530 0.435056 8 1 0 -1.169956 1.166066 1.581654 9 6 0 -0.988396 -0.762929 2.421138 10 1 0 0.023793 -0.639016 2.768098 11 6 0 -2.381503 -2.154833 -0.391940 12 1 0 -1.369351 -2.227207 -0.046402 13 1 0 -2.730917 -2.959646 -1.010580 14 6 0 -1.766096 -1.633853 3.027787 15 1 0 -2.776624 -1.817131 2.720680 16 1 0 -1.408666 -2.215367 3.856412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077153 0.000000 3 C 1.514816 2.186783 0.000000 4 H 2.111636 2.468438 1.087645 0.000000 5 H 2.134563 2.509017 1.086515 1.736660 0.000000 6 C 2.595869 3.540623 1.539319 2.141590 2.158993 7 H 2.770431 3.773291 2.158988 2.543996 3.049207 8 H 3.478509 4.301549 2.141692 2.336361 2.544087 9 C 3.333294 4.302404 2.595840 3.478401 2.770456 10 H 4.302578 5.311862 3.540547 4.301312 3.773128 11 C 1.315816 2.064154 2.536040 3.207145 3.229254 12 H 2.097310 3.038468 2.823584 3.574371 3.571986 13 H 2.084759 2.391860 3.504394 4.082370 4.117256 14 C 3.433774 4.250317 3.011731 4.048601 2.833940 15 H 2.894245 3.518544 2.708624 3.769074 2.339885 16 H 4.431524 5.219928 4.084863 5.116384 3.846154 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 H 1.087657 1.736670 0.000000 9 C 1.514775 2.134480 2.111568 0.000000 10 H 2.186688 2.509116 2.467996 1.077155 0.000000 11 C 3.011735 2.833766 4.048617 3.433883 4.250764 12 H 2.708512 2.339414 3.768903 2.894476 3.519178 13 H 4.084872 3.846054 5.116423 4.431549 5.220360 14 C 2.536010 3.229070 3.207216 1.315808 2.064182 15 H 2.823643 3.571788 3.574665 2.097338 3.038510 16 H 3.504361 4.117131 4.082352 2.084758 2.391914 11 12 13 14 15 11 C 0.000000 12 H 1.071954 0.000000 13 H 1.073559 1.822078 0.000000 14 C 3.513500 3.155965 4.358556 0.000000 15 H 3.155720 3.131346 3.902529 1.071947 0.000000 16 H 4.358736 3.903031 5.098030 1.073562 1.822029 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 1.631662 -0.048722 -0.339668 2 1 0 2.440114 0.015570 -1.048562 3 6 0 0.574153 1.022004 -0.512555 4 1 0 1.075960 1.985234 -0.454680 5 1 0 0.162334 0.958130 -1.515969 6 6 0 -0.574231 1.021979 0.512490 7 1 0 -0.162404 0.958004 1.515896 8 1 0 -1.076137 1.985179 0.454751 9 6 0 -1.631687 -0.048739 0.339597 10 1 0 -2.440450 0.016018 1.048097 11 6 0 1.660701 -0.995926 0.573203 12 1 0 0.879389 -1.125029 1.295678 13 1 0 2.472282 -1.697065 0.620821 14 6 0 -1.660559 -0.996146 -0.573057 15 1 0 -0.879084 -1.125571 -1.295287 16 1 0 -2.472237 -1.697169 -0.620805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944432 2.5964533 2.1656733 ********************************************************************** 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 -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65808 -0.64876 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53765 -0.49748 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19972 0.26775 0.29715 0.31369 Alpha virt. eigenvalues -- 0.32283 0.34369 0.36163 0.36917 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40768 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85310 0.90945 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05955 1.07815 Alpha virt. eigenvalues -- 1.09171 1.09406 1.11296 1.11754 1.15048 Alpha virt. eigenvalues -- 1.19445 1.21599 1.33703 1.33741 1.36436 Alpha virt. eigenvalues -- 1.37470 1.38144 1.40895 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51477 1.63181 1.65935 Alpha virt. eigenvalues -- 1.70906 1.78136 1.99486 2.04427 2.26754 Alpha virt. eigenvalues -- 2.65526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.255894 0.403811 0.268264 -0.050674 -0.048599 -0.072130 2 H 0.403811 0.465900 -0.042422 -0.000822 -0.000360 0.002273 3 C 0.268264 -0.042422 5.429613 0.390261 0.382915 0.257383 4 H -0.050674 -0.000822 0.390261 0.506704 -0.028474 -0.041972 5 H -0.048599 -0.000360 0.382915 -0.028474 0.509637 -0.042167 6 C -0.072130 0.002273 0.257383 -0.041972 -0.042167 5.429664 7 H -0.002278 0.000023 -0.042168 -0.001062 0.003378 0.382912 8 H 0.003273 -0.000028 -0.041957 -0.003293 -0.001062 0.390273 9 C 0.003948 -0.000068 -0.072137 0.003274 -0.002277 0.268233 10 H -0.000068 0.000000 0.002274 -0.000028 0.000023 -0.042436 11 C 0.548264 -0.044981 -0.069808 0.001056 0.000875 -0.003161 12 H -0.049632 0.002265 -0.002900 0.000025 0.000042 -0.001318 13 H -0.052364 -0.002728 0.002537 -0.000058 -0.000053 0.000014 14 C -0.001533 0.000024 -0.003160 -0.000034 0.002152 -0.069812 15 H 0.001307 0.000027 -0.001318 0.000093 0.000036 -0.002900 16 H 0.000007 0.000000 0.000014 0.000000 -0.000044 0.002538 7 8 9 10 11 12 1 C -0.002278 0.003273 0.003948 -0.000068 0.548264 -0.049632 2 H 0.000023 -0.000028 -0.000068 0.000000 -0.044981 0.002265 3 C -0.042168 -0.041957 -0.072137 0.002274 -0.069808 -0.002900 4 H -0.001062 -0.003293 0.003274 -0.000028 0.001056 0.000025 5 H 0.003378 -0.001062 -0.002277 0.000023 0.000875 0.000042 6 C 0.382912 0.390273 0.268233 -0.042436 -0.003161 -0.001318 7 H 0.509657 -0.028474 -0.048615 -0.000359 0.002150 0.000036 8 H -0.028474 0.506699 -0.050683 -0.000824 -0.000034 0.000093 9 C -0.048615 -0.050683 5.255908 0.403814 -0.001531 0.001306 10 H -0.000359 -0.000824 0.403814 0.465907 0.000024 0.000027 11 C 0.002150 -0.000034 -0.001531 0.000024 5.202879 0.396641 12 H 0.000036 0.000093 0.001306 0.000027 0.396641 0.455056 13 H -0.000044 0.000000 0.000007 0.000000 0.397010 -0.021462 14 C 0.000874 0.001057 0.548287 -0.044973 -0.002599 0.001270 15 H 0.000042 0.000025 -0.049625 0.002265 0.001271 0.000022 16 H -0.000053 -0.000058 -0.052365 -0.002729 0.000034 0.000010 13 14 15 16 1 C -0.052364 -0.001533 0.001307 0.000007 2 H -0.002728 0.000024 0.000027 0.000000 3 C 0.002537 -0.003160 -0.001318 0.000014 4 H -0.000058 -0.000034 0.000093 0.000000 5 H -0.000053 0.002152 0.000036 -0.000044 6 C 0.000014 -0.069812 -0.002900 0.002538 7 H -0.000044 0.000874 0.000042 -0.000053 8 H 0.000000 0.001057 0.000025 -0.000058 9 C 0.000007 0.548287 -0.049625 -0.052365 10 H 0.000000 -0.044973 0.002265 -0.002729 11 C 0.397010 -0.002599 0.001271 0.000034 12 H -0.021462 0.001270 0.000022 0.000010 13 H 0.468707 0.000034 0.000010 0.000000 14 C 0.000034 5.202858 0.396638 0.397007 15 H 0.000010 0.396638 0.455049 -0.021467 16 H 0.000000 0.397007 -0.021467 0.468726 Mulliken atomic charges: 1 1 C -0.207489 2 H 0.217086 3 C -0.457394 4 H 0.225003 5 H 0.223980 6 C -0.457396 7 H 0.223982 8 H 0.224992 9 C -0.207477 10 H 0.217083 11 C -0.428089 12 H 0.218518 13 H 0.208388 14 C -0.428089 15 H 0.218524 16 H 0.208378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009597 3 C -0.008411 6 C -0.008421 9 C 0.009606 11 C -0.001184 14 C -0.001187 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4554 Z= -0.0002 Tot= 0.4554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6958 YY= -38.4497 ZZ= -38.4982 XY= -0.0015 XZ= -2.1564 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1479 YY= 0.0982 ZZ= 0.0497 XY= -0.0015 XZ= -2.1564 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0054 YYY= 2.3598 ZZZ= -0.0005 XYY= 0.0000 XXY= -5.0006 XXZ= -0.0009 XZZ= 0.0020 YZZ= -0.5489 YYZ= -0.0011 XYZ= -3.3108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7079 YYYY= -243.2169 ZZZZ= -130.5610 XXXY= -0.0105 XXXZ= -19.6779 YYYX= -0.0023 YYYZ= 0.0027 ZZZX= -5.0587 ZZZY= -0.0001 XXYY= -117.4542 XXZZ= -111.0474 YYZZ= -63.4225 XXYZ= 0.0032 YYXZ= 4.3236 ZZXY= -0.0024 N-N= 2.237670712769D+02 E-N=-9.857920121186D+02 KE= 2.312701550009D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|14-Feb-2011|0||# opt hf /3-21g geom=connectivity||cis 1 opt||0,1|C,-3.1702327334,-1.1524783694 ,-0.0685785649|H,-4.1833589341,-1.1487295221,-0.4343924448|C,-2.812664 0209,0.0590861412,0.7674387301|H,-3.0119245197,0.9405314968,0.16219403 47|H,-3.4883315222,0.1190146513,1.6162000863|C,-1.3582786806,0.1428044 917,1.2646884414|H,-0.6818847064,-0.0435303614,0.4350564347|H,-1.16995 56567,1.1660661883,1.58165448|C,-0.9883961768,-0.762929371,2.421137789 3|H,0.0237932726,-0.6390156976,2.768097574|C,-2.3815032133,-2.15483349 16,-0.3919402079|H,-1.3693510146,-2.2272069452,-0.0464024351|H,-2.7309 17473,-2.9596460121,-1.0105796409|C,-1.766096386,-1.6338533412,3.02778 72948|H,-2.7766240129,-1.8171306308,2.7206804886|H,-1.4086659821,-2.21 5367477,3.8564124397||Version=IA32W-G09RevB.01|State=1-A|HF=-231.68771 62|RMSD=2.598e-009|RMSF=1.037e-005|Dipole=-0.0010751,0.1771633,-0.0267 479|Quadrupole=1.3655557,0.0407432,-1.4062989,0.1252186,0.7709202,-0.2 186719|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 13:32:39 2011.