Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Jan-2013 ****************************************** %mem=300MB %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\hexadiene_gauche2_opt_lucy .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; ------------ gauche 2 opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.65569 -2.81203 -0.04762 C -0.11936 -2.75487 0.04189 H -2.05105 -1.81786 -0.03289 H -2.04131 -3.3616 0.78555 H 0.26626 -2.2053 -0.79128 H 0.16712 -2.27056 0.95199 C 0.44967 -4.18573 0.02069 C 1.80164 -4.13543 0.09946 H 0.1632 -4.67004 -0.8894 H 2.39907 -4.54829 -0.68637 H 2.27167 -3.68287 0.94749 C -2.068 -3.50908 -1.35748 C -3.41997 -3.55938 -1.43625 H -1.67264 -4.50325 -1.3722 H -3.89 -4.01194 -2.28428 H -4.01739 -3.14652 -0.65041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(1,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 60.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -60.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 60.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -60.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -180.0 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 60.0 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -60.0 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -60.0 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 180.0 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -120.0 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 60.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -60.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655690 -2.812029 -0.047620 2 6 0 -0.119356 -2.754871 0.041893 3 1 0 -2.051053 -1.817860 -0.032890 4 1 0 -2.041305 -3.361597 0.785552 5 1 0 0.266259 -2.205303 -0.791279 6 1 0 0.167118 -2.270558 0.951988 7 6 0 0.449671 -4.185731 0.020694 8 6 0 1.801644 -4.135433 0.099464 9 1 0 0.163196 -4.670045 -0.889401 10 1 0 2.399066 -4.548287 -0.686371 11 1 0 2.271674 -3.682865 0.947494 12 6 0 -2.067998 -3.509078 -1.357476 13 6 0 -3.419972 -3.559377 -1.436247 14 1 0 -1.672636 -4.503247 -1.372205 15 1 0 -3.890002 -4.011944 -2.284276 16 1 0 -4.017394 -3.146522 -0.650411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 3.024610 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 1.747303 7 C 2.514809 1.540000 3.444314 2.732978 2.148263 8 C 3.704887 2.366327 4.497992 3.979673 2.622257 9 H 2.732978 2.148263 3.710993 3.062243 2.468846 10 H 4.456865 3.176344 5.261732 4.826147 3.170086 11 H 4.144007 2.719984 4.808884 4.327959 3.037797 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.366327 3.704887 2.622257 2.622257 3.979673 14 H 2.148263 2.732978 3.024610 2.468846 3.062243 15 H 3.381506 4.605330 3.642043 3.642043 4.771530 16 H 2.460262 3.978363 2.452177 2.452177 4.388100 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.622257 1.355200 0.000000 9 H 3.024610 1.070000 1.987002 0.000000 10 H 3.585229 2.105120 1.070000 2.248368 0.000000 11 H 2.534520 2.105120 1.070000 2.965533 1.853294 12 C 3.444314 2.948875 4.182000 2.558352 4.635192 13 C 4.497992 4.182000 5.473164 3.791005 5.949913 14 H 3.710993 2.558352 3.791005 1.905571 4.129304 15 H 5.474126 4.916894 6.171896 4.336726 6.511017 16 H 4.565647 4.635192 5.949913 4.455959 6.567891 11 12 13 14 15 11 H 0.000000 12 C 4.916894 0.000000 13 C 6.171896 1.355200 0.000000 14 H 4.648829 1.070000 1.987002 0.000000 15 H 6.965550 2.105120 1.070000 2.447441 0.000000 16 H 6.511017 2.105120 1.070000 2.803494 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738777 0.834752 -0.150907 2 6 0 -0.743407 0.801308 0.265759 3 1 0 1.216492 1.680390 0.298076 4 1 0 0.808246 0.909720 -1.216014 5 1 0 -0.812876 0.726340 1.330867 6 1 0 -1.226054 1.698676 -0.060864 7 6 0 -1.430959 -0.415778 -0.380440 8 6 0 -2.735281 -0.445209 -0.013774 9 1 0 -0.948312 -1.313147 -0.053818 10 1 0 -3.122176 -1.288228 0.519640 11 1 0 -3.378215 0.374572 -0.257687 12 6 0 1.433428 -0.456787 0.319186 13 6 0 2.737750 -0.427356 -0.047480 14 1 0 0.955713 -1.302425 -0.129797 15 1 0 3.380684 -1.247138 0.196433 16 1 0 3.124645 0.415663 -0.580895 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6387419 1.6892482 1.5297281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7223266190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.550094615 A.U. after 13 cycles Convg = 0.6477D-08 -V/T = 2.0004 ********************************************************************** 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 -- -11.17617 -11.17451 -11.16423 -11.16170 -11.15895 Alpha occ. eigenvalues -- -11.14957 -1.10343 -1.05631 -0.96992 -0.84471 Alpha occ. eigenvalues -- -0.78377 -0.74107 -0.64778 -0.63635 -0.60632 Alpha occ. eigenvalues -- -0.58764 -0.53933 -0.52527 -0.50906 -0.46482 Alpha occ. eigenvalues -- -0.44455 -0.33918 -0.32796 Alpha virt. eigenvalues -- 0.12441 0.12900 0.28757 0.29744 0.30527 Alpha virt. eigenvalues -- 0.31852 0.34397 0.35538 0.36825 0.37904 Alpha virt. eigenvalues -- 0.39587 0.43117 0.45271 0.47707 0.50654 Alpha virt. eigenvalues -- 0.54496 0.56131 0.86073 0.92629 0.96920 Alpha virt. eigenvalues -- 0.98143 1.00967 1.01706 1.03938 1.04781 Alpha virt. eigenvalues -- 1.07145 1.08199 1.08437 1.10525 1.11758 Alpha virt. eigenvalues -- 1.18837 1.21088 1.24118 1.30860 1.34464 Alpha virt. eigenvalues -- 1.35479 1.38481 1.40801 1.41800 1.43593 Alpha virt. eigenvalues -- 1.46726 1.48794 1.52618 1.56846 1.61004 Alpha virt. eigenvalues -- 1.74365 1.84463 2.11602 2.19023 2.33093 Alpha virt. eigenvalues -- 2.65498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.549470 0.225051 0.383702 0.382275 -0.056512 -0.036193 2 C 0.225051 5.509910 -0.040369 -0.043312 0.405388 0.379085 3 H 0.383702 -0.040369 0.508233 -0.020921 0.000204 -0.002623 4 H 0.382275 -0.043312 -0.020921 0.506898 0.003385 -0.001347 5 H -0.056512 0.405388 0.000204 0.003385 0.498077 -0.024234 6 H -0.036193 0.379085 -0.002623 -0.001347 -0.024234 0.508610 7 C -0.087879 0.258822 0.003836 -0.000334 -0.048095 -0.048784 8 C 0.007204 -0.122420 -0.000136 -0.000105 -0.016932 0.001104 9 H -0.000358 -0.061786 -0.000104 0.000309 0.000715 0.003295 10 H -0.000172 0.006379 0.000002 0.000000 0.000125 -0.000051 11 H 0.000076 -0.005387 -0.000004 -0.000004 -0.000012 0.003005 12 C 0.271439 -0.085007 -0.045010 -0.050137 0.000206 0.003799 13 C -0.125223 0.005593 -0.003812 -0.006722 -0.000013 -0.000095 14 H -0.059110 -0.001293 0.002897 0.004055 0.000685 -0.000052 15 H 0.004735 -0.000097 -0.000019 -0.000111 -0.000001 0.000001 16 H -0.010318 0.000074 0.002202 0.002708 0.000011 -0.000004 7 8 9 10 11 12 1 C -0.087879 0.007204 -0.000358 -0.000172 0.000076 0.271439 2 C 0.258822 -0.122420 -0.061786 0.006379 -0.005387 -0.085007 3 H 0.003836 -0.000136 -0.000104 0.000002 -0.000004 -0.045010 4 H -0.000334 -0.000105 0.000309 0.000000 -0.000004 -0.050137 5 H -0.048095 -0.016932 0.000715 0.000125 -0.000012 0.000206 6 H -0.048784 0.001104 0.003295 -0.000051 0.003005 0.003799 7 C 5.469965 0.491143 0.390036 -0.054511 -0.056324 -0.010220 8 C 0.491143 5.292211 -0.066461 0.385086 0.385178 0.000370 9 H 0.390036 -0.066461 0.522809 -0.005173 0.004084 0.000818 10 H -0.054511 0.385086 -0.005173 0.477194 -0.024151 0.000006 11 H -0.056324 0.385178 0.004084 -0.024151 0.479318 -0.000005 12 C -0.010220 0.000370 0.000818 0.000006 -0.000005 5.465177 13 C 0.000362 0.000001 0.000008 0.000000 0.000000 0.484626 14 H 0.000101 -0.000003 0.000618 0.000017 -0.000006 0.375976 15 H 0.000005 0.000000 -0.000001 0.000000 0.000000 -0.052503 16 H -0.000016 0.000000 -0.000001 0.000000 0.000000 -0.058238 13 14 15 16 1 C -0.125223 -0.059110 0.004735 -0.010318 2 C 0.005593 -0.001293 -0.000097 0.000074 3 H -0.003812 0.002897 -0.000019 0.002202 4 H -0.006722 0.004055 -0.000111 0.002708 5 H -0.000013 0.000685 -0.000001 0.000011 6 H -0.000095 -0.000052 0.000001 -0.000004 7 C 0.000362 0.000101 0.000005 -0.000016 8 C 0.000001 -0.000003 0.000000 0.000000 9 H 0.000008 0.000618 -0.000001 -0.000001 10 H 0.000000 0.000017 0.000000 0.000000 11 H 0.000000 -0.000006 0.000000 0.000000 12 C 0.484626 0.375976 -0.052503 -0.058238 13 C 5.300299 -0.065788 0.389517 0.386997 14 H -0.065788 0.486850 -0.002934 0.005249 15 H 0.389517 -0.002934 0.469266 -0.024035 16 H 0.386997 0.005249 -0.024035 0.481522 Mulliken atomic charges: 1 1 C -0.448186 2 C -0.430630 3 H 0.211922 4 H 0.223362 5 H 0.237004 6 H 0.214484 7 C -0.308106 8 C -0.356243 9 H 0.211193 10 H 0.215251 11 H 0.214232 12 C -0.301299 13 C -0.365750 14 H 0.252740 15 H 0.216177 16 H 0.213850 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012902 2 C 0.020858 7 C -0.096913 8 C 0.073240 12 C -0.048559 13 C 0.064277 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 808.0290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0052 Y= 0.1566 Z= 0.0690 Tot= 0.1712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4083 YY= -37.9343 ZZ= -41.8937 XY= -0.4381 XZ= -3.4285 YZ= -0.8264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0038 YY= 0.4778 ZZ= -3.4816 XY= -0.4381 XZ= -3.4285 YZ= -0.8264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2439 YYY= -0.7618 ZZZ= 0.6888 XYY= 0.2056 XXY= -0.5756 XXZ= 0.3369 XZZ= 0.1032 YZZ= 2.2849 YYZ= 0.8422 XYZ= 1.9896 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.5704 YYYY= -162.5607 ZZZZ= -71.3108 XXXY= -12.2149 XXXZ= -19.1002 YYYX= -1.3585 YYYZ= -1.6736 ZZZX= -10.1031 ZZZY= -1.0544 XXYY= -166.1428 XXZZ= -171.4493 YYZZ= -40.7559 XXYZ= -12.7904 YYXZ= -2.5518 ZZXY= 1.2521 N-N= 2.177223266190D+02 E-N=-9.737690371655D+02 KE= 2.314493468678D+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 0.029738365 0.009147153 -0.018344458 2 6 -0.045221385 -0.016113054 0.042093836 3 1 -0.005930064 0.008831896 0.000534341 4 1 -0.001791004 -0.004597677 0.009326869 5 1 0.003544778 0.000659826 -0.006709724 6 1 0.005198555 0.008801512 0.007708099 7 6 0.070442786 0.044724287 -0.057916209 8 6 -0.023137635 -0.027551618 0.017424795 9 1 -0.010755768 -0.013018249 0.002553619 10 1 0.009398098 -0.020044841 0.012186620 11 1 0.007235824 0.015559942 -0.007225413 12 6 -0.072860197 -0.020910531 0.077975816 13 6 0.024944009 0.006679016 -0.029190512 14 1 0.026727251 0.002661131 -0.045662124 15 1 -0.008365233 -0.013665636 0.006777724 16 1 -0.009168382 0.018836843 -0.011533280 ------------------------------------------------------------------- Cartesian Forces: Max 0.077975816 RMS 0.027403457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074280229 RMS 0.017675474 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.03685 0.03685 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11639 0.11639 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23467 0.23467 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.00486000D-01 EMin= 2.36824001D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.14423456 RMS(Int)= 0.00770411 Iteration 2 RMS(Cart)= 0.00958425 RMS(Int)= 0.00367804 Iteration 3 RMS(Cart)= 0.00005713 RMS(Int)= 0.00367779 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00367779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01699 0.00000 0.03388 0.03388 2.94406 R2 2.02201 0.01040 0.00000 0.01692 0.01692 2.03893 R3 2.02201 0.01027 0.00000 0.01670 0.01670 2.03871 R4 2.91018 0.01465 0.00000 0.02921 0.02921 2.93939 R5 2.02201 0.00684 0.00000 0.01113 0.01113 2.03313 R6 2.02201 0.01193 0.00000 0.01941 0.01941 2.04141 R7 2.91018 0.02041 0.00000 0.04070 0.04070 2.95088 R8 2.56096 -0.00638 0.00000 -0.00766 -0.00766 2.55329 R9 2.02201 0.00660 0.00000 0.01073 0.01073 2.03274 R10 2.02201 0.00403 0.00000 0.00656 0.00656 2.02856 R11 2.02201 0.00403 0.00000 0.00656 0.00656 2.02857 R12 2.56096 -0.00586 0.00000 -0.00704 -0.00704 2.55391 R13 2.02201 0.00803 0.00000 0.01306 0.01306 2.03507 R14 2.02201 0.00408 0.00000 0.00664 0.00664 2.02865 R15 2.02201 0.00392 0.00000 0.00637 0.00637 2.02838 A1 1.91063 -0.00784 0.00000 -0.01900 -0.01870 1.89193 A2 1.91063 -0.00915 0.00000 -0.01924 -0.01980 1.89083 A3 1.91063 0.03127 0.00000 0.07814 0.07817 1.98880 A4 1.91063 0.00372 0.00000 -0.00115 -0.00172 1.90892 A5 1.91063 -0.01184 0.00000 -0.03159 -0.03144 1.87919 A6 1.91063 -0.00616 0.00000 -0.00716 -0.00746 1.90318 A7 1.91063 -0.00708 0.00000 -0.01217 -0.01209 1.89854 A8 1.91063 -0.01020 0.00000 -0.02299 -0.02301 1.88762 A9 1.91063 0.03561 0.00000 0.08908 0.08912 1.99975 A10 1.91063 0.00390 0.00000 -0.00258 -0.00334 1.90729 A11 1.91063 -0.01238 0.00000 -0.02994 -0.03041 1.88022 A12 1.91063 -0.00984 0.00000 -0.02140 -0.02154 1.88909 A13 1.91063 0.07428 0.00000 0.18844 0.17812 2.08875 A14 1.91063 0.00205 0.00000 0.05454 0.04300 1.95364 A15 1.91063 -0.01424 0.00000 0.01225 -0.00315 1.90749 A16 2.09440 0.00723 0.00000 0.02134 0.02118 2.11558 A17 2.09440 0.00264 0.00000 0.00780 0.00764 2.10204 A18 2.09440 -0.00987 0.00000 -0.02914 -0.02930 2.06509 A19 1.91063 0.04730 0.00000 0.12776 0.11889 2.02953 A20 1.91063 0.00131 0.00000 0.04364 0.03179 1.94242 A21 1.91063 0.00369 0.00000 0.06792 0.05692 1.96756 A22 2.09440 0.00442 0.00000 0.01304 0.01285 2.10725 A23 2.09440 0.00615 0.00000 0.01815 0.01797 2.11236 A24 2.09440 -0.01057 0.00000 -0.03119 -0.03138 2.06302 D1 -1.04720 -0.00037 0.00000 -0.00456 -0.00440 -1.05160 D2 1.04720 -0.00619 0.00000 -0.02925 -0.02907 1.01813 D3 3.14159 -0.00268 0.00000 -0.01499 -0.01504 3.12656 D4 3.14159 0.00547 0.00000 0.02026 0.02021 -3.12138 D5 -1.04720 -0.00034 0.00000 -0.00443 -0.00445 -1.05165 D6 1.04720 0.00317 0.00000 0.00983 0.00958 1.05678 D7 1.04720 -0.00052 0.00000 -0.00704 -0.00697 1.04023 D8 3.14159 -0.00633 0.00000 -0.03173 -0.03163 3.10996 D9 -1.04720 -0.00283 0.00000 -0.01747 -0.01760 -1.06480 D10 3.14159 0.01934 0.00000 0.11070 0.11230 -3.02929 D11 1.04720 -0.01496 0.00000 -0.07744 -0.07834 0.96886 D12 -1.04720 0.02164 0.00000 0.11593 0.11690 -0.93030 D13 3.14159 -0.01265 0.00000 -0.07221 -0.07374 3.06785 D14 1.04720 0.01517 0.00000 0.09080 0.09197 1.13917 D15 -1.04720 -0.01912 0.00000 -0.09734 -0.09867 -1.14586 D16 3.14159 0.01761 0.00000 0.10107 0.10407 -3.03752 D17 1.04720 -0.01169 0.00000 -0.06272 -0.06605 0.98115 D18 1.04720 0.01206 0.00000 0.07976 0.08334 1.13054 D19 -1.04720 -0.01723 0.00000 -0.08402 -0.08678 -1.13398 D20 -1.04720 0.02090 0.00000 0.11437 0.11729 -0.92991 D21 3.14159 -0.00840 0.00000 -0.04942 -0.05283 3.08876 D22 -2.09440 -0.04019 0.00000 -0.21898 -0.21941 -2.31381 D23 1.04720 -0.03460 0.00000 -0.18524 -0.18568 0.86152 D24 0.00000 -0.00091 0.00000 -0.02929 -0.02885 -0.02885 D25 3.14159 0.00467 0.00000 0.00445 0.00489 -3.13670 D26 3.14159 -0.00311 0.00000 -0.00624 -0.00899 3.13261 D27 0.00000 0.00293 0.00000 0.03023 0.02747 0.02747 D28 -1.04720 0.02973 0.00000 0.16704 0.16979 -0.87741 D29 2.09440 0.03576 0.00000 0.20350 0.20625 2.30064 Item Value Threshold Converged? Maximum Force 0.074280 0.000450 NO RMS Force 0.017675 0.000300 NO Maximum Displacement 0.359286 0.001800 NO RMS Displacement 0.143426 0.001200 NO Predicted change in Energy=-6.528451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678659 -2.852583 -0.025862 2 6 0 -0.125060 -2.746508 0.021326 3 1 0 -2.089679 -1.856160 0.022587 4 1 0 -2.006551 -3.417106 0.833029 5 1 0 0.208290 -2.167083 -0.821692 6 1 0 0.150041 -2.238778 0.934295 7 6 0 0.621079 -4.117650 -0.019196 8 6 0 1.962555 -4.154152 0.137972 9 1 0 0.348548 -4.698056 -0.882877 10 1 0 2.585085 -4.724010 -0.525395 11 1 0 2.428889 -3.634685 0.953464 12 6 0 -2.226606 -3.527115 -1.315906 13 6 0 -3.569345 -3.523097 -1.469247 14 1 0 -1.794087 -4.502612 -1.461075 15 1 0 -4.023761 -3.961829 -2.337263 16 1 0 -4.207520 -3.053324 -0.745249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557931 0.000000 3 H 1.078955 2.156954 0.000000 4 H 1.078839 2.156054 1.760761 0.000000 5 H 2.159591 1.075888 2.467821 3.034169 0.000000 6 H 2.154716 1.080270 2.448255 2.459593 1.758415 7 C 2.624735 1.561537 3.530481 2.849823 2.149211 8 C 3.870318 2.520556 4.659901 4.096357 2.819014 9 H 2.872249 2.202368 3.852426 3.183027 2.535594 10 H 4.683085 3.399162 5.511648 4.963511 3.503544 11 H 4.294497 2.860139 4.944405 4.442406 3.199390 12 C 1.555459 2.610370 2.145321 2.162973 2.832428 13 C 2.471365 3.832493 2.682100 2.784607 4.065542 14 H 2.189922 2.840258 3.048333 2.546838 3.142136 15 H 3.474552 4.715911 3.707211 3.796922 4.840282 16 H 2.636846 4.165124 2.551084 2.732685 4.504514 6 7 8 9 10 6 H 0.000000 7 C 2.158977 0.000000 8 C 2.754632 1.351145 0.000000 9 H 3.064240 1.075681 1.985694 0.000000 10 H 3.773131 2.116891 1.073470 2.265075 0.000000 11 H 2.672466 2.108909 1.073471 2.971653 1.843380 12 C 3.517338 3.184258 4.478393 2.861823 5.020940 13 C 4.610892 4.473902 5.795111 4.132100 6.341141 14 H 3.826536 2.839056 4.097650 2.227868 4.483488 15 H 5.576076 5.193482 6.480722 4.666300 6.894972 16 H 4.740537 4.997531 6.329434 4.845807 6.998501 11 12 13 14 15 11 H 0.000000 12 C 5.180274 0.000000 13 C 6.469992 1.351473 0.000000 14 H 4.941338 1.076913 2.027575 0.000000 15 H 7.250697 2.112325 1.073514 2.455931 0.000000 16 H 6.874993 2.115219 1.073371 2.904738 1.842188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756846 0.808840 -0.187780 2 6 0 -0.727989 0.796184 0.283655 3 1 0 1.243308 1.670659 0.242064 4 1 0 0.770725 0.889510 -1.263509 5 1 0 -0.749873 0.736412 1.357659 6 1 0 -1.189087 1.720841 -0.031590 7 6 0 -1.577011 -0.388897 -0.275936 8 6 0 -2.905227 -0.433889 -0.032194 9 1 0 -1.139879 -1.342993 -0.039914 10 1 0 -3.377019 -1.333602 0.314600 11 1 0 -3.520586 0.427139 -0.211926 12 6 0 1.565025 -0.450397 0.237220 13 6 0 2.889881 -0.429120 -0.028831 14 1 0 1.087125 -1.354289 -0.100910 15 1 0 3.517143 -1.257324 0.241453 16 1 0 3.348992 0.427323 -0.484734 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0616613 1.5070553 1.3765209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1416894204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607689251 A.U. after 13 cycles Convg = 0.2805D-08 -V/T = 2.0023 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 0.013073150 -0.000564150 -0.017445807 2 6 -0.019463948 -0.024284798 0.030818168 3 1 -0.001707385 0.002944520 0.003356190 4 1 -0.002165656 -0.001749421 0.003449154 5 1 0.004114940 -0.000703593 -0.003692938 6 1 0.001885798 0.005876132 0.000772848 7 6 0.048143849 0.035066721 -0.059763450 8 6 -0.031287326 -0.005078022 0.021949659 9 1 -0.015204619 -0.007114357 0.003439381 10 1 0.000133497 -0.013041283 0.011757409 11 1 0.006401562 0.010419907 -0.007626362 12 6 -0.047970836 -0.028692353 0.067262320 13 6 0.029651225 0.011632039 -0.014307833 14 1 0.021299078 0.011538217 -0.037493627 15 1 -0.004217459 -0.012451121 0.007860057 16 1 -0.002685870 0.016201562 -0.010335170 ------------------------------------------------------------------- Cartesian Forces: Max 0.067262320 RMS 0.022076125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027891443 RMS 0.009891719 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.76D-02 DEPred=-6.53D-02 R= 8.82D-01 SS= 1.41D+00 RLast= 5.82D-01 DXNew= 5.0454D-01 1.7465D+00 Trust test= 8.82D-01 RLast= 5.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.02538 0.02587 Eigenvalues --- 0.02680 0.02685 0.02685 0.03049 0.03848 Eigenvalues --- 0.03960 0.05324 0.05431 0.09343 0.09449 Eigenvalues --- 0.12865 0.12880 0.13001 0.13549 0.15848 Eigenvalues --- 0.16000 0.16000 0.16076 0.21824 0.22108 Eigenvalues --- 0.22968 0.24618 0.28509 0.28519 0.36313 Eigenvalues --- 0.36856 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37956 Eigenvalues --- 0.53930 0.57602 RFO step: Lambda=-8.81732297D-02 EMin= 2.36725964D-03 Quartic linear search produced a step of 1.60876. Iteration 1 RMS(Cart)= 0.10457130 RMS(Int)= 0.07945779 Iteration 2 RMS(Cart)= 0.06900251 RMS(Int)= 0.02286912 Iteration 3 RMS(Cart)= 0.01285731 RMS(Int)= 0.01947994 Iteration 4 RMS(Cart)= 0.00026214 RMS(Int)= 0.01947870 Iteration 5 RMS(Cart)= 0.00000433 RMS(Int)= 0.01947870 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01947870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94406 -0.00525 0.05451 -0.08092 -0.02641 2.91765 R2 2.03893 0.00352 0.02722 -0.01052 0.01670 2.05563 R3 2.03871 0.00432 0.02687 -0.00658 0.02029 2.05900 R4 2.93939 -0.00862 0.04700 -0.09250 -0.04550 2.89389 R5 2.03313 0.00379 0.01790 -0.00027 0.01763 2.05076 R6 2.04141 0.00390 0.03122 -0.01271 0.01851 2.05993 R7 2.95088 -0.01309 0.06547 -0.13486 -0.06939 2.88149 R8 2.55329 -0.02133 -0.01233 -0.05833 -0.07065 2.48264 R9 2.03274 0.00493 0.01727 0.00548 0.02275 2.05549 R10 2.02856 -0.00027 0.01055 -0.01142 -0.00087 2.02769 R11 2.02857 0.00203 0.01055 -0.00108 0.00947 2.03804 R12 2.55391 -0.02065 -0.01133 -0.05706 -0.06839 2.48552 R13 2.03507 0.00316 0.02102 -0.00614 0.01487 2.04994 R14 2.02865 0.00052 0.01068 -0.00802 0.00266 2.03131 R15 2.02838 0.00172 0.01025 -0.00220 0.00805 2.03643 A1 1.89193 -0.00073 -0.03009 0.01885 -0.01076 1.88117 A2 1.89083 0.00163 -0.03186 0.04571 0.01290 1.90373 A3 1.98880 -0.00124 0.12576 -0.12086 0.00489 1.99370 A4 1.90892 -0.00129 -0.00276 -0.01757 -0.02121 1.88771 A5 1.87919 0.00173 -0.05059 0.06164 0.01133 1.89052 A6 1.90318 -0.00017 -0.01199 0.01370 0.00111 1.90429 A7 1.89854 0.00309 -0.01945 0.04735 0.02827 1.92682 A8 1.88762 -0.00099 -0.03702 0.03306 -0.00448 1.88314 A9 1.99975 0.00072 0.14337 -0.12360 0.01960 2.01935 A10 1.90729 -0.00111 -0.00538 -0.01547 -0.02192 1.88538 A11 1.88022 -0.00414 -0.04893 0.00017 -0.04947 1.83075 A12 1.88909 0.00233 -0.03466 0.06056 0.02544 1.91453 A13 2.08875 0.02291 0.28655 -0.07018 0.15394 2.24270 A14 1.95364 -0.00139 0.06918 0.02658 0.02987 1.98350 A15 1.90749 0.00193 -0.00506 0.15806 0.08726 1.99475 A16 2.11558 -0.00014 0.03408 -0.03180 0.00133 2.11691 A17 2.10204 0.00492 0.01229 0.03002 0.04137 2.14340 A18 2.06509 -0.00487 -0.04714 0.00122 -0.04687 2.01823 A19 2.02953 0.01292 0.19127 -0.04254 0.08599 2.11552 A20 1.94242 0.00171 0.05114 0.06170 0.04476 1.98719 A21 1.96756 0.00787 0.09157 0.12514 0.15579 2.12335 A22 2.10725 0.00231 0.02068 0.00068 0.02030 2.12754 A23 2.11236 0.00235 0.02891 -0.00633 0.02151 2.13388 A24 2.06302 -0.00476 -0.05048 0.00504 -0.04650 2.01651 D1 -1.05160 -0.00171 -0.00708 -0.02178 -0.02853 -1.08013 D2 1.01813 -0.00186 -0.04676 0.00490 -0.04159 0.97654 D3 3.12656 0.00087 -0.02419 0.02558 0.00127 3.12783 D4 -3.12138 -0.00068 0.03251 -0.03693 -0.00439 -3.12577 D5 -1.05165 -0.00083 -0.00717 -0.01025 -0.01745 -1.06910 D6 1.05678 0.00190 0.01541 0.01043 0.02541 1.08219 D7 1.04023 -0.00083 -0.01121 -0.00761 -0.01867 1.02156 D8 3.10996 -0.00098 -0.05089 0.01907 -0.03172 3.07824 D9 -1.06480 0.00175 -0.02832 0.03975 0.01114 -1.05366 D10 -3.02929 0.01417 0.18066 0.11063 0.28923 -2.74007 D11 0.96886 -0.01122 -0.12603 -0.09324 -0.21611 0.75274 D12 -0.93030 0.01367 0.18807 0.10167 0.28670 -0.64359 D13 3.06785 -0.01171 -0.11863 -0.10220 -0.21864 2.84922 D14 1.13917 0.01303 0.14796 0.12318 0.26841 1.40758 D15 -1.14586 -0.01236 -0.15873 -0.08069 -0.23693 -1.38280 D16 -3.03752 0.01363 0.16742 0.10531 0.27543 -2.76209 D17 0.98115 -0.01068 -0.10626 -0.09402 -0.20416 0.77699 D18 1.13054 0.01223 0.13407 0.12509 0.26321 1.39374 D19 -1.13398 -0.01208 -0.13961 -0.07424 -0.21639 -1.35036 D20 -0.92991 0.01454 0.18869 0.11070 0.30252 -0.62739 D21 3.08876 -0.00977 -0.08499 -0.08862 -0.17708 2.91169 D22 -2.31381 -0.02597 -0.35298 -0.20121 -0.55951 -2.87332 D23 0.86152 -0.02276 -0.29872 -0.18121 -0.48531 0.37621 D24 -0.02885 -0.00408 -0.04641 -0.06145 -0.10247 -0.13132 D25 -3.13670 -0.00086 0.00786 -0.04145 -0.02827 3.11821 D26 3.13261 0.00162 -0.01446 0.05762 0.02977 -3.12081 D27 0.02747 0.00500 0.04419 0.07750 0.10820 0.13567 D28 -0.87741 0.02451 0.27315 0.23291 0.51955 -0.35786 D29 2.30064 0.02789 0.33180 0.25279 0.59798 2.89863 Item Value Threshold Converged? Maximum Force 0.027891 0.000450 NO RMS Force 0.009892 0.000300 NO Maximum Displacement 0.500732 0.001800 NO RMS Displacement 0.165806 0.001200 NO Predicted change in Energy=-7.240603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683065 -2.953654 0.063682 2 6 0 -0.158722 -2.720979 -0.013988 3 1 0 -2.161055 -1.984659 0.189646 4 1 0 -1.906582 -3.559200 0.941481 5 1 0 0.086659 -2.105540 -0.873475 6 1 0 0.144098 -2.182348 0.884021 7 6 0 0.694305 -3.974777 -0.173378 8 6 0 1.965234 -4.141265 0.114676 9 1 0 0.306928 -4.675286 -0.909827 10 1 0 2.516162 -4.982174 -0.260419 11 1 0 2.494235 -3.509772 0.810737 12 6 0 -2.279935 -3.627342 -1.175277 13 6 0 -3.554460 -3.498726 -1.473622 14 1 0 -1.686897 -4.452734 -1.554471 15 1 0 -3.988978 -3.981959 -2.329858 16 1 0 -4.204705 -2.824332 -0.941020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543954 0.000000 3 H 1.087793 2.143122 0.000000 4 H 1.089577 2.161146 1.763290 0.000000 5 H 2.174738 1.085217 2.489389 3.062712 0.000000 6 H 2.146252 1.090066 2.415567 2.470691 1.760111 7 C 2.598226 1.524817 3.499348 2.860110 2.086484 8 C 3.837070 2.558311 4.656482 4.001670 2.941031 9 H 2.805674 2.199698 3.813037 3.093964 2.579426 10 H 4.674767 3.511229 5.573510 4.798967 3.814885 11 H 4.279860 2.888000 4.937960 4.403037 3.256511 12 C 1.531380 2.582563 2.139055 2.150512 2.829794 13 C 2.482443 3.777097 2.645834 2.924360 3.944477 14 H 2.205827 2.776217 3.059112 2.660158 3.019699 15 H 3.479034 4.650182 3.698434 3.900867 4.717290 16 H 2.717501 4.152114 2.481927 3.060263 4.351670 6 7 8 9 10 6 H 0.000000 7 C 2.152585 0.000000 8 C 2.783125 1.313756 0.000000 9 H 3.075572 1.087718 2.021080 0.000000 10 H 3.843885 2.083648 1.073008 2.323064 0.000000 11 H 2.700106 2.103441 1.078484 3.017131 1.820940 12 C 3.493515 3.157628 4.466492 2.803660 5.067058 13 C 4.579374 4.468698 5.779496 4.075841 6.365920 14 H 3.801768 2.793919 4.027546 2.107233 4.429513 15 H 5.536239 5.155928 6.438460 4.577335 6.899265 16 H 4.759727 5.090490 6.396636 4.876662 7.091512 11 12 13 14 15 11 H 0.000000 12 C 5.172115 0.000000 13 C 6.465689 1.315283 0.000000 14 H 4.895432 1.084783 2.098681 0.000000 15 H 7.219304 2.092759 1.074924 2.474355 0.000000 16 H 6.958037 2.098676 1.077631 3.060616 1.820855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733371 0.781205 -0.292884 2 6 0 -0.685181 0.795506 0.316461 3 1 0 1.257009 1.665523 0.063594 4 1 0 0.655617 0.846867 -1.377698 5 1 0 -0.632219 0.746952 1.399298 6 1 0 -1.157347 1.739427 0.043854 7 6 0 -1.588711 -0.365603 -0.084199 8 6 0 -2.900743 -0.427591 -0.058067 9 1 0 -1.094304 -1.333968 -0.053179 10 1 0 -3.415865 -1.366086 -0.130320 11 1 0 -3.527401 0.450141 -0.061758 12 6 0 1.563658 -0.451398 0.076492 13 6 0 2.878012 -0.425396 0.034461 14 1 0 1.010784 -1.383456 0.027990 15 1 0 3.471162 -1.289473 0.273216 16 1 0 3.430130 0.483731 -0.138579 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3242425 1.5183342 1.3862043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5421763475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.674227051 A.U. after 13 cycles Convg = 0.6627D-08 -V/T = 2.0020 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 0.000957303 0.001664282 -0.007080792 2 6 0.010011425 -0.004613346 0.014562528 3 1 0.000025273 -0.002967645 0.002083143 4 1 0.001262994 0.001033395 -0.002484201 5 1 -0.004650312 0.003081792 0.000200167 6 1 0.001243635 -0.000045126 -0.003996509 7 6 -0.004400160 0.000078514 -0.038197639 8 6 0.002517993 0.000487426 0.023199620 9 1 -0.003279502 0.001376488 0.009858903 10 1 -0.000805192 -0.001160864 0.001025847 11 1 0.000005271 0.002711824 -0.005328460 12 6 -0.000182653 -0.019831533 0.033582690 13 6 -0.000552244 0.009078481 -0.017521648 14 1 -0.003790449 0.013495947 -0.012355485 15 1 -0.001423030 -0.005563341 0.004472672 16 1 0.003059648 0.001173705 -0.002020838 ------------------------------------------------------------------- Cartesian Forces: Max 0.038197639 RMS 0.010163004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012812535 RMS 0.004395045 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.65D-02 DEPred=-7.24D-02 R= 9.19D-01 SS= 1.41D+00 RLast= 1.43D+00 DXNew= 8.4853D-01 4.2933D+00 Trust test= 9.19D-01 RLast= 1.43D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01479 0.02074 Eigenvalues --- 0.02611 0.02693 0.02716 0.03294 0.03777 Eigenvalues --- 0.03839 0.05224 0.05320 0.09417 0.09744 Eigenvalues --- 0.12945 0.13228 0.15407 0.15516 0.15798 Eigenvalues --- 0.16000 0.16013 0.16085 0.21649 0.22053 Eigenvalues --- 0.22751 0.23458 0.28514 0.28519 0.35250 Eigenvalues --- 0.36904 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37371 0.37553 Eigenvalues --- 0.53934 0.58393 RFO step: Lambda=-1.42246856D-02 EMin= 2.36686208D-03 Quartic linear search produced a step of 0.36442. Iteration 1 RMS(Cart)= 0.11008259 RMS(Int)= 0.02289468 Iteration 2 RMS(Cart)= 0.02058003 RMS(Int)= 0.00826243 Iteration 3 RMS(Cart)= 0.00060817 RMS(Int)= 0.00824942 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00824942 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00824942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91765 0.00086 -0.00963 0.00536 -0.00426 2.91339 R2 2.05563 -0.00241 0.00609 -0.01388 -0.00780 2.04783 R3 2.05900 -0.00283 0.00739 -0.01602 -0.00863 2.05037 R4 2.89389 -0.00313 -0.01658 -0.00776 -0.02434 2.86955 R5 2.05076 0.00054 0.00642 -0.00316 0.00326 2.05403 R6 2.05993 -0.00297 0.00675 -0.01648 -0.00974 2.05019 R7 2.88149 -0.00522 -0.02529 -0.01336 -0.03864 2.84285 R8 2.48264 0.00555 -0.02575 0.02792 0.00217 2.48481 R9 2.05549 -0.00639 0.00829 -0.02796 -0.01967 2.03582 R10 2.02769 0.00014 -0.00032 -0.00022 -0.00053 2.02716 R11 2.03804 -0.00185 0.00345 -0.00912 -0.00567 2.03237 R12 2.48552 0.00283 -0.02492 0.02086 -0.00406 2.48147 R13 2.04994 -0.00802 0.00542 -0.03228 -0.02686 2.02308 R14 2.03131 -0.00049 0.00097 -0.00308 -0.00211 2.02920 R15 2.03643 -0.00211 0.00293 -0.00971 -0.00678 2.02965 A1 1.88117 -0.00011 -0.00392 0.00663 0.00268 1.88385 A2 1.90373 -0.00066 0.00470 -0.00519 -0.00052 1.90321 A3 1.99370 0.00176 0.00178 0.00406 0.00579 1.99948 A4 1.88771 -0.00035 -0.00773 -0.00777 -0.01548 1.87223 A5 1.89052 -0.00046 0.00413 -0.00052 0.00359 1.89411 A6 1.90429 -0.00028 0.00041 0.00215 0.00252 1.90681 A7 1.92682 -0.00300 0.01030 -0.03206 -0.02138 1.90544 A8 1.88314 0.00300 -0.00163 0.01389 0.01187 1.89501 A9 2.01935 -0.00421 0.00714 -0.03408 -0.02697 1.99239 A10 1.88538 -0.00128 -0.00799 -0.01020 -0.01821 1.86716 A11 1.83075 0.00616 -0.01803 0.08234 0.06439 1.89513 A12 1.91453 -0.00063 0.00927 -0.01889 -0.00980 1.90473 A13 2.24270 -0.01281 0.05610 -0.10686 -0.07621 2.16649 A14 1.98350 0.00519 0.01088 0.05258 0.03760 2.02110 A15 1.99475 0.00965 0.03180 0.09061 0.09733 2.09208 A16 2.11691 -0.00026 0.00049 -0.00112 -0.00240 2.11452 A17 2.14340 -0.00035 0.01507 -0.01047 0.00284 2.14624 A18 2.01823 0.00088 -0.01708 0.02303 0.00419 2.02242 A19 2.11552 0.00843 0.03134 0.03346 0.03569 2.15121 A20 1.98719 0.00350 0.01631 0.05733 0.04453 2.03172 A21 2.12335 -0.00869 0.05677 -0.05244 -0.02483 2.09851 A22 2.12754 0.00125 0.00740 0.00685 0.01211 2.13966 A23 2.13388 -0.00198 0.00784 -0.01847 -0.01277 2.12111 A24 2.01651 0.00107 -0.01695 0.02498 0.00590 2.02241 D1 -1.08013 0.00040 -0.01040 -0.02388 -0.03423 -1.11437 D2 0.97654 -0.00106 -0.01516 -0.04597 -0.06111 0.91543 D3 3.12783 -0.00248 0.00046 -0.08376 -0.08337 3.04446 D4 -3.12577 0.00123 -0.00160 -0.01554 -0.01708 3.14033 D5 -1.06910 -0.00023 -0.00636 -0.03763 -0.04395 -1.11305 D6 1.08219 -0.00165 0.00926 -0.07542 -0.06622 1.01597 D7 1.02156 0.00086 -0.00680 -0.01725 -0.02401 0.99755 D8 3.07824 -0.00060 -0.01156 -0.03933 -0.05088 3.02735 D9 -1.05366 -0.00202 0.00406 -0.07713 -0.07315 -1.12681 D10 -2.74007 0.00454 0.10540 0.10125 0.20716 -2.53290 D11 0.75274 -0.00311 -0.07876 -0.00137 -0.08065 0.67209 D12 -0.64359 0.00521 0.10448 0.11193 0.21695 -0.42665 D13 2.84922 -0.00244 -0.07968 0.00931 -0.07087 2.77835 D14 1.40758 0.00439 0.09781 0.10355 0.20187 1.60945 D15 -1.38280 -0.00327 -0.08634 0.00093 -0.08594 -1.46874 D16 -2.76209 0.00469 0.10037 0.12853 0.22616 -2.53593 D17 0.77699 -0.00430 -0.07440 -0.00860 -0.08097 0.69602 D18 1.39374 0.00657 0.09592 0.12976 0.22348 1.61723 D19 -1.35036 -0.00243 -0.07886 -0.00738 -0.08364 -1.43401 D20 -0.62739 0.00511 0.11024 0.10713 0.21514 -0.41225 D21 2.91169 -0.00389 -0.06453 -0.03001 -0.09199 2.81970 D22 -2.87332 -0.00555 -0.20390 0.01444 -0.19387 -3.06719 D23 0.37621 -0.00889 -0.17686 -0.11967 -0.30093 0.07527 D24 -0.13132 0.00262 -0.03734 0.14483 0.11190 -0.01941 D25 3.11821 -0.00072 -0.01030 0.01073 0.00484 3.12304 D26 -3.12081 0.00068 0.01085 0.02152 0.03234 -3.08847 D27 0.13567 -0.00303 0.03943 -0.12565 -0.08624 0.04943 D28 -0.35786 0.01174 0.18933 0.15590 0.34525 -0.01261 D29 2.89863 0.00803 0.21792 0.00872 0.22667 3.12529 Item Value Threshold Converged? Maximum Force 0.012813 0.000450 NO RMS Force 0.004395 0.000300 NO Maximum Displacement 0.431806 0.001800 NO RMS Displacement 0.120151 0.001200 NO Predicted change in Energy=-1.407968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644598 -3.046097 0.083386 2 6 0 -0.141835 -2.750903 -0.093806 3 1 0 -2.144712 -2.110462 0.304309 4 1 0 -1.779163 -3.694133 0.943148 5 1 0 -0.004517 -2.102761 -0.955493 6 1 0 0.207277 -2.201949 0.774414 7 6 0 0.709219 -3.977894 -0.276358 8 6 0 1.934927 -4.100713 0.183564 9 1 0 0.288458 -4.752482 -0.895685 10 1 0 2.523908 -4.971006 -0.031917 11 1 0 2.409790 -3.351315 0.791488 12 6 0 -2.311278 -3.675386 -1.127139 13 6 0 -3.550399 -3.421555 -1.479945 14 1 0 -1.735298 -4.400042 -1.664945 15 1 0 -4.026754 -3.908408 -2.310077 16 1 0 -4.151804 -2.709639 -0.946036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541698 0.000000 3 H 1.083667 2.140135 0.000000 4 H 1.085011 2.155412 1.746354 0.000000 5 H 2.158475 1.086944 2.483464 3.047403 0.000000 6 H 2.149313 1.084913 2.400255 2.490186 1.745644 7 C 2.556974 1.504369 3.459682 2.785635 2.118199 8 C 3.732995 2.492361 4.540830 3.812708 3.008439 9 H 2.758086 2.198745 3.786896 2.962511 2.666540 10 H 4.592931 3.469708 5.485597 4.593210 3.933542 11 H 4.127060 2.766772 4.745582 4.205693 3.231053 12 C 1.518499 2.574671 2.127388 2.137659 2.797098 13 C 2.493402 3.740250 2.622687 3.013794 3.819365 14 H 2.213155 2.779795 3.047582 2.702292 2.962503 15 H 3.485242 4.619986 3.689134 3.959930 4.612336 16 H 2.731117 4.099738 2.439425 3.188678 4.191465 6 7 8 9 10 6 H 0.000000 7 C 2.123688 0.000000 8 C 2.634233 1.314904 0.000000 9 H 3.049761 1.077308 2.073751 0.000000 10 H 3.699273 2.083055 1.072725 2.406467 0.000000 11 H 2.484430 2.103530 1.075483 3.051208 1.820554 12 C 3.482821 3.152577 4.464203 2.823532 5.124175 13 C 4.548594 4.461220 5.772116 4.104821 6.433879 14 H 3.815191 2.842894 4.120332 2.193528 4.597132 15 H 5.509365 5.154637 6.465050 4.618877 7.016431 16 H 4.713734 5.068184 6.345028 4.887911 7.107358 11 12 13 14 15 11 H 0.000000 12 C 5.106332 0.000000 13 C 6.378730 1.313135 0.000000 14 H 4.931089 1.070567 2.070327 0.000000 15 H 7.166530 2.096783 1.073806 2.430775 0.000000 16 H 6.818009 2.086385 1.074045 3.035423 1.820246 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678430 0.726044 -0.358880 2 6 0 -0.684748 0.729510 0.361235 3 1 0 1.192119 1.645931 -0.105372 4 1 0 0.512476 0.734717 -1.431089 5 1 0 -0.520905 0.719541 1.435713 6 1 0 -1.196797 1.656959 0.127398 7 6 0 -1.574149 -0.429117 0.001130 8 6 0 -2.884141 -0.354773 -0.084706 9 1 0 -1.082614 -1.381636 -0.107002 10 1 0 -3.477915 -1.226762 -0.279150 11 1 0 -3.426988 0.566314 0.031823 12 6 0 1.578395 -0.443487 -0.000970 13 6 0 2.885671 -0.348222 0.078264 14 1 0 1.097912 -1.390988 0.131289 15 1 0 3.515673 -1.192729 0.285538 16 1 0 3.390288 0.588924 -0.065581 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0511638 1.5220527 1.4089023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7680985445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687456740 A.U. after 13 cycles Convg = 0.2745D-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 -0.002557795 0.001960413 -0.001254753 2 6 0.000294864 0.003729924 0.000747002 3 1 -0.001770831 -0.000139955 0.001387973 4 1 0.001165919 -0.001585727 0.000470570 5 1 -0.002122983 -0.000029271 -0.000775997 6 1 0.000340353 0.000552092 -0.000332883 7 6 0.001611804 0.001016405 -0.005182745 8 6 0.001796537 -0.004893386 0.001561968 9 1 0.002389590 -0.000624507 0.002125391 10 1 0.000679584 -0.000902088 0.000853663 11 1 -0.001831221 0.000620116 -0.000792173 12 6 0.002447022 0.000569475 0.007739223 13 6 -0.003816827 0.001249179 -0.003493308 14 1 0.000519234 -0.001961955 -0.002974965 15 1 0.001355754 -0.000110294 -0.000286825 16 1 -0.000501004 0.000549580 0.000207858 ------------------------------------------------------------------- Cartesian Forces: Max 0.007739223 RMS 0.002181672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006703988 RMS 0.001698387 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.32D-02 DEPred=-1.41D-02 R= 9.40D-01 SS= 1.41D+00 RLast= 8.35D-01 DXNew= 1.4270D+00 2.5036D+00 Trust test= 9.40D-01 RLast= 8.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01265 0.02038 Eigenvalues --- 0.02655 0.02681 0.02886 0.02949 0.03777 Eigenvalues --- 0.03855 0.05276 0.05311 0.09479 0.09497 Eigenvalues --- 0.12999 0.13080 0.15553 0.15961 0.16000 Eigenvalues --- 0.16004 0.16073 0.16331 0.21634 0.21978 Eigenvalues --- 0.22878 0.23633 0.28464 0.28679 0.35652 Eigenvalues --- 0.36957 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37493 0.38046 Eigenvalues --- 0.53990 0.58357 RFO step: Lambda=-2.40664815D-03 EMin= 2.36790540D-03 Quartic linear search produced a step of 0.13889. Iteration 1 RMS(Cart)= 0.09383807 RMS(Int)= 0.00325615 Iteration 2 RMS(Cart)= 0.00493839 RMS(Int)= 0.00074460 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00074458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91339 0.00318 -0.00059 0.00650 0.00591 2.91930 R2 2.04783 0.00098 -0.00108 0.00259 0.00151 2.04934 R3 2.05037 0.00118 -0.00120 0.00352 0.00232 2.05270 R4 2.86955 -0.00107 -0.00338 -0.00915 -0.01253 2.85701 R5 2.05403 0.00033 0.00045 0.00052 0.00097 2.05500 R6 2.05019 0.00012 -0.00135 -0.00001 -0.00136 2.04883 R7 2.84285 0.00670 -0.00537 0.01927 0.01390 2.85675 R8 2.48481 0.00165 0.00030 -0.00063 -0.00032 2.48448 R9 2.03582 -0.00171 -0.00273 -0.00328 -0.00601 2.02981 R10 2.02716 0.00093 -0.00007 0.00195 0.00188 2.02904 R11 2.03237 -0.00082 -0.00079 -0.00218 -0.00297 2.02940 R12 2.48147 0.00408 -0.00056 0.00500 0.00444 2.48590 R13 2.02308 0.00310 -0.00373 0.01090 0.00717 2.03025 R14 2.02920 -0.00033 -0.00029 -0.00147 -0.00176 2.02743 R15 2.02965 0.00075 -0.00094 0.00255 0.00161 2.03126 A1 1.88385 0.00186 0.00037 0.01875 0.01919 1.90304 A2 1.90321 -0.00009 -0.00007 -0.00366 -0.00387 1.89933 A3 1.99948 -0.00261 0.00080 -0.02544 -0.02468 1.97481 A4 1.87223 -0.00042 -0.00215 0.00296 0.00079 1.87302 A5 1.89411 0.00012 0.00050 0.00639 0.00702 1.90113 A6 1.90681 0.00126 0.00035 0.00286 0.00301 1.90982 A7 1.90544 -0.00135 -0.00297 -0.00539 -0.00824 1.89720 A8 1.89501 0.00020 0.00165 -0.00137 0.00020 1.89521 A9 1.99239 -0.00021 -0.00375 -0.01063 -0.01438 1.97801 A10 1.86716 0.00023 -0.00253 0.00604 0.00344 1.87061 A11 1.89513 0.00159 0.00894 0.01257 0.02149 1.91662 A12 1.90473 -0.00044 -0.00136 -0.00018 -0.00164 1.90309 A13 2.16649 0.00184 -0.01058 0.00580 -0.00750 2.15899 A14 2.02110 0.00176 0.00522 0.01355 0.01606 2.03716 A15 2.09208 -0.00343 0.01352 -0.01586 -0.00505 2.08703 A16 2.11452 0.00213 -0.00033 0.01211 0.01154 2.12605 A17 2.14624 -0.00299 0.00039 -0.01892 -0.01877 2.12747 A18 2.02242 0.00087 0.00058 0.00680 0.00714 2.02956 A19 2.15121 0.00314 0.00496 0.00469 0.00763 2.15884 A20 2.03172 0.00021 0.00619 0.00389 0.00807 2.03979 A21 2.09851 -0.00328 -0.00345 -0.00876 -0.01425 2.08426 A22 2.13966 -0.00178 0.00168 -0.01358 -0.01219 2.12747 A23 2.12111 0.00105 -0.00177 0.00753 0.00547 2.12658 A24 2.02241 0.00074 0.00082 0.00614 0.00667 2.02908 D1 -1.11437 0.00017 -0.00475 -0.08152 -0.08621 -1.20058 D2 0.91543 -0.00018 -0.00849 -0.07804 -0.08649 0.82894 D3 3.04446 -0.00075 -0.01158 -0.08648 -0.09803 2.94643 D4 3.14033 -0.00030 -0.00237 -0.09329 -0.09560 3.04473 D5 -1.11305 -0.00065 -0.00610 -0.08981 -0.09588 -1.20893 D6 1.01597 -0.00121 -0.00920 -0.09825 -0.10742 0.90855 D7 0.99755 -0.00003 -0.00333 -0.07630 -0.07969 0.91786 D8 3.02735 -0.00038 -0.00707 -0.07282 -0.07997 2.94738 D9 -1.12681 -0.00094 -0.01016 -0.08125 -0.09151 -1.21832 D10 -2.53290 0.00075 0.02877 0.11530 0.14452 -2.38838 D11 0.67209 -0.00056 -0.01120 0.11903 0.10740 0.77949 D12 -0.42665 0.00150 0.03013 0.12721 0.15778 -0.26887 D13 2.77835 0.00020 -0.00984 0.13094 0.12066 2.89900 D14 1.60945 0.00175 0.02804 0.13590 0.16437 1.77382 D15 -1.46874 0.00045 -0.01194 0.13963 0.12725 -1.34150 D16 -2.53593 0.00151 0.03141 0.15561 0.18685 -2.34908 D17 0.69602 -0.00040 -0.01125 0.11166 0.10039 0.79641 D18 1.61723 0.00222 0.03104 0.16046 0.19152 1.80875 D19 -1.43401 0.00030 -0.01162 0.11651 0.10506 -1.32895 D20 -0.41225 0.00130 0.02988 0.14642 0.17623 -0.23603 D21 2.81970 -0.00061 -0.01278 0.10247 0.08977 2.90947 D22 -3.06719 -0.00188 -0.02693 -0.03944 -0.06648 -3.13367 D23 0.07527 -0.00137 -0.04180 -0.00990 -0.05181 0.02346 D24 -0.01941 0.00038 0.01554 0.00767 0.02333 0.00392 D25 3.12304 0.00089 0.00067 0.03722 0.03800 -3.12214 D26 -3.08847 -0.00120 0.00449 -0.03881 -0.03370 -3.12217 D27 0.04943 -0.00065 -0.01198 -0.00675 -0.01811 0.03132 D28 -0.01261 0.00029 0.04795 -0.04222 0.00512 -0.00749 D29 3.12529 0.00084 0.03148 -0.01015 0.02071 -3.13718 Item Value Threshold Converged? Maximum Force 0.006704 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.228039 0.001800 NO RMS Displacement 0.094501 0.001200 NO Predicted change in Energy=-1.809686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625917 -3.099799 0.105678 2 6 0 -0.148013 -2.745224 -0.171026 3 1 0 -2.154024 -2.202633 0.409415 4 1 0 -1.669213 -3.797560 0.937045 5 1 0 -0.099234 -2.125942 -1.063593 6 1 0 0.224389 -2.148106 0.653741 7 6 0 0.737281 -3.958852 -0.340363 8 6 0 1.914366 -4.088576 0.230745 9 1 0 0.363979 -4.744904 -0.970060 10 1 0 2.521698 -4.961731 0.083701 11 1 0 2.315785 -3.334068 0.881029 12 6 0 -2.327301 -3.700084 -1.091595 13 6 0 -3.544111 -3.369111 -1.466197 14 1 0 -1.793289 -4.454368 -1.639441 15 1 0 -4.021240 -3.826623 -2.311232 16 1 0 -4.111934 -2.617165 -0.948938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544827 0.000000 3 H 1.084464 2.157637 0.000000 4 H 1.086240 2.156219 1.748494 0.000000 5 H 2.155540 1.087458 2.529387 3.043303 0.000000 6 H 2.151680 1.084192 2.391552 2.527189 1.747701 7 C 2.553748 1.511726 3.464985 2.729285 2.140650 8 C 3.677897 2.493877 4.487818 3.664094 3.095454 9 H 2.797010 2.213439 3.834897 2.944210 2.661254 10 H 4.546425 3.479245 5.438850 4.432518 4.028309 11 H 4.024061 2.742965 4.634842 4.012252 3.327678 12 C 1.511867 2.551177 2.127302 2.134938 2.728184 13 C 2.494551 3.687843 2.609776 3.078048 3.684390 14 H 2.215471 2.790046 3.065657 2.661780 2.936493 15 H 3.479554 4.555414 3.677738 4.010509 4.453207 16 H 2.743252 4.041562 2.418754 3.304112 4.044281 6 7 8 9 10 6 H 0.000000 7 C 2.128404 0.000000 8 C 2.607752 1.314732 0.000000 9 H 3.065872 1.074128 2.067946 0.000000 10 H 3.676827 2.090392 1.073719 2.411053 0.000000 11 H 2.414974 2.091369 1.073912 3.037521 1.824122 12 C 3.459184 3.165909 4.459961 2.889534 5.146442 13 C 4.492948 4.466051 5.761268 4.172783 6.460081 14 H 3.827343 2.887374 4.168706 2.277342 4.673943 15 H 5.443698 5.152217 6.462329 4.676765 7.059335 16 H 4.646751 5.068075 6.314507 4.955958 7.111147 11 12 13 14 15 11 H 0.000000 12 C 5.058009 0.000000 13 C 6.312612 1.315483 0.000000 14 H 4.948973 1.074360 2.067165 0.000000 15 H 7.112737 2.091162 1.072872 2.410215 0.000000 16 H 6.721481 2.092363 1.074897 3.037800 1.823968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650630 0.692815 -0.408383 2 6 0 -0.654148 0.691825 0.418686 3 1 0 1.168413 1.632612 -0.251083 4 1 0 0.397086 0.635951 -1.463086 5 1 0 -0.397629 0.649068 1.474591 6 1 0 -1.169591 1.631006 0.252162 7 6 0 -1.582930 -0.448948 0.070382 8 6 0 -2.876795 -0.305944 -0.113968 9 1 0 -1.138466 -1.422337 -0.022980 10 1 0 -3.509912 -1.139362 -0.353654 11 1 0 -3.356979 0.652308 -0.047144 12 6 0 1.580579 -0.444936 -0.052772 13 6 0 2.880808 -0.306787 0.091505 14 1 0 1.137323 -1.416967 0.060938 15 1 0 3.516498 -1.138249 0.327351 16 1 0 3.364396 0.647826 -0.009785 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1953220 1.5237910 1.4245588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9588229114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689426972 A.U. after 11 cycles Convg = 0.7846D-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 -0.001208687 -0.001573112 0.000162522 2 6 0.000781416 0.002408336 -0.000904159 3 1 -0.000225708 -0.000181834 0.000290499 4 1 0.001007179 -0.000497245 0.000201725 5 1 -0.000557090 -0.001008100 -0.000211189 6 1 0.001171503 0.000276612 -0.000202253 7 6 -0.001112941 0.002561870 0.001226951 8 6 0.001339838 -0.003240167 0.001570261 9 1 0.000380169 -0.000080932 -0.001571365 10 1 0.000096376 0.000253099 -0.000053040 11 1 0.000526832 0.000625431 -0.000277704 12 6 -0.001783432 0.000692299 0.002351479 13 6 -0.000396975 0.001280747 -0.002519372 14 1 0.000344900 -0.000816913 0.000113060 15 1 -0.000259916 -0.000276923 -0.000282312 16 1 -0.000103465 -0.000423169 0.000104897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240167 RMS 0.001132745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003000276 RMS 0.000905176 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.97D-03 DEPred=-1.81D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.81D-01 DXNew= 2.4000D+00 1.7420D+00 Trust test= 1.09D+00 RLast= 5.81D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00237 0.00269 0.01311 0.02120 Eigenvalues --- 0.02575 0.02685 0.02875 0.03207 0.03932 Eigenvalues --- 0.03963 0.05312 0.05326 0.09280 0.09484 Eigenvalues --- 0.12830 0.12882 0.15803 0.15993 0.16001 Eigenvalues --- 0.16009 0.16126 0.16618 0.20639 0.22349 Eigenvalues --- 0.22903 0.23664 0.28187 0.29731 0.35185 Eigenvalues --- 0.36957 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37397 0.37545 0.38005 Eigenvalues --- 0.54173 0.57121 RFO step: Lambda=-1.64717298D-03 EMin= 1.50308063D-03 Quartic linear search produced a step of 0.63834. Iteration 1 RMS(Cart)= 0.11072446 RMS(Int)= 0.01930328 Iteration 2 RMS(Cart)= 0.02953674 RMS(Int)= 0.00042650 Iteration 3 RMS(Cart)= 0.00070429 RMS(Int)= 0.00018579 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91930 0.00300 0.00377 0.01063 0.01440 2.93370 R2 2.04934 0.00004 0.00096 -0.00012 0.00084 2.05018 R3 2.05270 0.00043 0.00148 0.00141 0.00290 2.05559 R4 2.85701 0.00102 -0.00800 0.00331 -0.00469 2.85233 R5 2.05500 -0.00043 0.00062 -0.00147 -0.00085 2.05415 R6 2.04883 0.00040 -0.00087 0.00168 0.00081 2.04963 R7 2.85675 0.00052 0.00887 -0.00524 0.00363 2.86038 R8 2.48448 0.00253 -0.00021 0.00364 0.00344 2.48792 R9 2.02981 0.00085 -0.00384 0.00477 0.00094 2.03074 R10 2.02904 -0.00014 0.00120 -0.00122 -0.00002 2.02902 R11 2.02940 0.00047 -0.00189 0.00239 0.00049 2.02989 R12 2.48590 0.00162 0.00283 0.00058 0.00342 2.48932 R13 2.03025 0.00069 0.00458 0.00153 0.00610 2.03635 R14 2.02743 0.00046 -0.00113 0.00181 0.00068 2.02812 R15 2.03126 -0.00019 0.00103 -0.00090 0.00013 2.03139 A1 1.90304 -0.00019 0.01225 -0.00637 0.00595 1.90899 A2 1.89933 -0.00046 -0.00247 -0.00187 -0.00443 1.89490 A3 1.97481 0.00033 -0.01575 0.00118 -0.01460 1.96020 A4 1.87302 0.00018 0.00050 0.00238 0.00285 1.87587 A5 1.90113 -0.00019 0.00448 -0.00073 0.00384 1.90497 A6 1.90982 0.00032 0.00192 0.00546 0.00718 1.91700 A7 1.89720 0.00004 -0.00526 0.00200 -0.00324 1.89396 A8 1.89521 0.00089 0.00013 0.01224 0.01230 1.90752 A9 1.97801 -0.00076 -0.00918 -0.00836 -0.01757 1.96043 A10 1.87061 0.00003 0.00220 0.00482 0.00697 1.87758 A11 1.91662 0.00019 0.01372 -0.00765 0.00597 1.92259 A12 1.90309 -0.00034 -0.00105 -0.00210 -0.00316 1.89993 A13 2.15899 0.00280 -0.00479 0.01626 0.01078 2.16978 A14 2.03716 -0.00131 0.01025 -0.01194 -0.00237 2.03479 A15 2.08703 -0.00150 -0.00323 -0.00449 -0.00841 2.07862 A16 2.12605 0.00015 0.00736 -0.00176 0.00544 2.13149 A17 2.12747 -0.00002 -0.01198 0.00478 -0.00736 2.12011 A18 2.02956 -0.00012 0.00456 -0.00249 0.00190 2.03146 A19 2.15884 0.00296 0.00487 0.01441 0.01891 2.17775 A20 2.03979 -0.00175 0.00515 -0.01345 -0.00866 2.03113 A21 2.08426 -0.00120 -0.00910 -0.00058 -0.01004 2.07422 A22 2.12747 -0.00003 -0.00778 0.00206 -0.00577 2.12169 A23 2.12658 0.00009 0.00349 -0.00007 0.00337 2.12994 A24 2.02908 -0.00005 0.00426 -0.00174 0.00246 2.03154 D1 -1.20058 -0.00036 -0.05503 -0.00114 -0.05612 -1.25670 D2 0.82894 0.00019 -0.05521 0.01232 -0.04285 0.78609 D3 2.94643 -0.00011 -0.06258 0.01284 -0.04976 2.89667 D4 3.04473 -0.00021 -0.06102 0.00060 -0.06034 2.98439 D5 -1.20893 0.00033 -0.06120 0.01406 -0.04707 -1.25600 D6 0.90855 0.00003 -0.06857 0.01458 -0.05398 0.85457 D7 0.91786 -0.00051 -0.05087 -0.00582 -0.05674 0.86112 D8 2.94738 0.00003 -0.05105 0.00764 -0.04347 2.90391 D9 -1.21832 -0.00027 -0.05842 0.00817 -0.05038 -1.26870 D10 -2.38838 0.00086 0.09226 0.17210 0.26442 -2.12396 D11 0.77949 0.00039 0.06856 0.15519 0.22367 1.00316 D12 -0.26887 0.00070 0.10072 0.16425 0.26502 -0.00385 D13 2.89900 0.00023 0.07702 0.14734 0.22427 3.12328 D14 1.77382 0.00100 0.10492 0.16978 0.27480 2.04861 D15 -1.34150 0.00053 0.08123 0.15287 0.23405 -1.10745 D16 -2.34908 0.00030 0.11927 0.11360 0.23293 -2.11615 D17 0.79641 0.00040 0.06408 0.16650 0.23038 1.02680 D18 1.80875 0.00063 0.12226 0.12239 0.24483 2.05357 D19 -1.32895 0.00073 0.06707 0.17529 0.24228 -1.08667 D20 -0.23603 0.00069 0.11249 0.12217 0.23480 -0.00122 D21 2.90947 0.00079 0.05730 0.17506 0.23226 -3.14146 D22 -3.13367 0.00022 -0.04244 0.03873 -0.00353 -3.13720 D23 0.02346 -0.00057 -0.03308 -0.00370 -0.03658 -0.01313 D24 0.00392 0.00012 0.01489 -0.01562 -0.00091 0.00301 D25 -3.12214 -0.00068 0.02426 -0.05804 -0.03396 3.12708 D26 -3.12217 -0.00013 -0.02151 0.00431 -0.01710 -3.13926 D27 0.03132 -0.00058 -0.01156 -0.02172 -0.03317 -0.00185 D28 -0.00749 0.00035 0.00327 0.02145 0.02461 0.01713 D29 -3.13718 -0.00010 0.01322 -0.00458 0.00853 -3.12865 Item Value Threshold Converged? Maximum Force 0.003000 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.365787 0.001800 NO RMS Displacement 0.136083 0.001200 NO Predicted change in Energy=-1.453611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609570 -3.154603 0.158406 2 6 0 -0.170224 -2.720676 -0.229004 3 1 0 -2.160360 -2.292649 0.519926 4 1 0 -1.547657 -3.869257 0.976138 5 1 0 -0.220538 -2.135281 -1.143535 6 1 0 0.232364 -2.080133 0.548187 7 6 0 0.755828 -3.903152 -0.416909 8 6 0 1.864350 -4.093895 0.267271 9 1 0 0.472363 -4.622093 -1.163626 10 1 0 2.498083 -4.944728 0.101985 11 1 0 2.190683 -3.393115 1.013102 12 6 0 -2.355205 -3.767464 -1.002060 13 6 0 -3.495520 -3.317530 -1.484238 14 1 0 -1.898491 -4.627173 -1.464135 15 1 0 -3.983184 -3.795824 -2.312034 16 1 0 -3.989700 -2.457174 -1.070565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552449 0.000000 3 H 1.084911 2.169043 0.000000 4 H 1.087772 2.160770 1.751921 0.000000 5 H 2.159509 1.087008 2.560231 3.043178 0.000000 6 H 2.167749 1.084619 2.402309 2.559801 1.752166 7 C 2.546846 1.513648 3.460569 2.692169 2.146309 8 C 3.600311 2.504298 4.416629 3.492097 3.189561 9 H 2.869798 2.214006 3.897677 3.037405 2.581618 10 H 4.481132 3.489387 5.376736 4.276539 4.103073 11 H 3.902476 2.751160 4.515066 3.768721 3.470910 12 C 1.509387 2.543133 2.128259 2.139103 2.690881 13 C 2.506318 3.604087 2.617194 3.186224 3.498471 14 H 2.210108 2.854328 3.074911 2.579235 3.021231 15 H 3.485438 4.475894 3.688119 4.092586 4.275547 16 H 2.767994 3.919956 2.429653 3.485189 3.783586 6 7 8 9 10 6 H 0.000000 7 C 2.128103 0.000000 8 C 2.607207 1.316550 0.000000 9 H 3.073998 1.074624 2.064967 0.000000 10 H 3.679468 2.095133 1.073710 2.410271 0.000000 11 H 2.403140 2.088989 1.074174 3.033341 1.825412 12 C 3.456279 3.168492 4.418416 2.958316 5.114614 13 C 4.422558 4.422229 5.691988 4.189125 6.409926 14 H 3.882962 2.943858 4.176257 2.389828 4.677974 15 H 5.375435 5.105023 6.398071 4.674769 7.011012 16 H 4.537437 5.003814 6.224030 4.960397 7.046568 11 12 13 14 15 11 H 0.000000 12 C 4.986593 0.000000 13 C 6.210903 1.317290 0.000000 14 H 4.937707 1.077591 2.065447 0.000000 15 H 7.023912 2.089773 1.073232 2.399171 0.000000 16 H 6.588989 2.095978 1.074966 3.039234 1.825725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.613844 0.678281 -0.472504 2 6 0 -0.614238 0.675095 0.477181 3 1 0 1.135301 1.625476 -0.383421 4 1 0 0.259296 0.595638 -1.497547 5 1 0 -0.258475 0.595842 1.501260 6 1 0 -1.140646 1.618956 0.385419 7 6 0 -1.575532 -0.453090 0.170190 8 6 0 -2.840808 -0.283301 -0.151605 9 1 0 -1.179656 -1.450620 0.225263 10 1 0 -3.493207 -1.110507 -0.358873 11 1 0 -3.279410 0.695796 -0.204958 12 6 0 1.574568 -0.446057 -0.170636 13 6 0 2.843458 -0.285783 0.144777 14 1 0 1.170429 -1.444267 -0.208719 15 1 0 3.482083 -1.124085 0.347841 16 1 0 3.296537 0.686896 0.209317 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6472357 1.5493446 1.4614767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2161614213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690858403 A.U. after 12 cycles Convg = 0.4161D-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 -0.001265653 -0.000818996 0.001416403 2 6 0.001819492 -0.000577785 -0.000356812 3 1 0.000386344 0.000139656 -0.000349787 4 1 0.000344625 0.000774151 -0.001028003 5 1 0.000118835 -0.000906105 0.000479729 6 1 -0.000413728 0.000002668 0.000155322 7 6 0.000281745 0.001190929 -0.000185105 8 6 -0.000067332 0.001211562 -0.000370311 9 1 -0.000937153 -0.000017870 -0.000998029 10 1 -0.000669336 -0.000055926 0.000169216 11 1 0.000433856 -0.000361635 0.000836742 12 6 -0.000540223 -0.000617073 -0.002329783 13 6 0.001107509 -0.000100909 0.000837280 14 1 -0.000503379 0.000098853 0.001923298 15 1 -0.000077401 0.000520702 -0.000431722 16 1 -0.000018199 -0.000482223 0.000231561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329783 RMS 0.000798993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002054962 RMS 0.000614051 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.43D-03 DEPred=-1.45D-03 R= 9.85D-01 SS= 1.41D+00 RLast= 8.58D-01 DXNew= 2.9297D+00 2.5743D+00 Trust test= 9.85D-01 RLast= 8.58D-01 DXMaxT set to 2.57D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00237 0.00318 0.01355 0.02105 Eigenvalues --- 0.02589 0.02706 0.03083 0.03230 0.04028 Eigenvalues --- 0.04063 0.05335 0.05349 0.09123 0.09348 Eigenvalues --- 0.12767 0.13028 0.15798 0.15999 0.16000 Eigenvalues --- 0.16034 0.16112 0.16965 0.21031 0.22275 Eigenvalues --- 0.22914 0.23687 0.28069 0.29495 0.35268 Eigenvalues --- 0.36975 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37301 0.37326 0.37548 0.38322 Eigenvalues --- 0.54172 0.57538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.56387617D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39091 -0.39091 Iteration 1 RMS(Cart)= 0.15376918 RMS(Int)= 0.03004795 Iteration 2 RMS(Cart)= 0.04924635 RMS(Int)= 0.00085577 Iteration 3 RMS(Cart)= 0.00140018 RMS(Int)= 0.00009315 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00009315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93370 0.00073 0.00563 0.00545 0.01108 2.94479 R2 2.05018 -0.00020 0.00033 -0.00053 -0.00019 2.04999 R3 2.05559 -0.00126 0.00113 -0.00434 -0.00321 2.05238 R4 2.85233 0.00007 -0.00183 -0.00219 -0.00402 2.84831 R5 2.05415 -0.00090 -0.00033 -0.00325 -0.00359 2.05056 R6 2.04963 -0.00004 0.00032 -0.00068 -0.00037 2.04927 R7 2.86038 -0.00205 0.00142 -0.00550 -0.00408 2.85630 R8 2.48792 -0.00004 0.00134 0.00061 0.00196 2.48988 R9 2.03074 0.00095 0.00037 0.00171 0.00208 2.03282 R10 2.02902 -0.00038 -0.00001 -0.00088 -0.00089 2.02813 R11 2.02989 0.00048 0.00019 0.00091 0.00110 2.03100 R12 2.48932 -0.00113 0.00134 -0.00101 0.00032 2.48964 R13 2.03635 -0.00112 0.00239 -0.00257 -0.00019 2.03616 R14 2.02812 0.00014 0.00027 0.00004 0.00030 2.02842 R15 2.03139 -0.00029 0.00005 -0.00075 -0.00070 2.03069 A1 1.90899 -0.00076 0.00233 -0.00328 -0.00093 1.90806 A2 1.89490 -0.00015 -0.00173 -0.00287 -0.00461 1.89029 A3 1.96020 0.00067 -0.00571 -0.00215 -0.00787 1.95233 A4 1.87587 0.00033 0.00111 0.00448 0.00557 1.88145 A5 1.90497 0.00021 0.00150 0.00534 0.00684 1.91181 A6 1.91700 -0.00032 0.00281 -0.00129 0.00144 1.91844 A7 1.89396 0.00026 -0.00127 -0.00213 -0.00344 1.89051 A8 1.90752 -0.00074 0.00481 -0.00539 -0.00057 1.90695 A9 1.96043 0.00048 -0.00687 -0.00085 -0.00775 1.95268 A10 1.87758 0.00024 0.00273 0.00430 0.00702 1.88460 A11 1.92259 -0.00080 0.00233 -0.00460 -0.00234 1.92025 A12 1.89993 0.00055 -0.00123 0.00882 0.00761 1.90754 A13 2.16978 0.00030 0.00422 -0.00102 0.00286 2.17263 A14 2.03479 -0.00113 -0.00093 -0.00481 -0.00608 2.02871 A15 2.07862 0.00083 -0.00329 0.00589 0.00225 2.08087 A16 2.13149 -0.00090 0.00212 -0.00459 -0.00270 2.12879 A17 2.12011 0.00118 -0.00288 0.00510 0.00200 2.12211 A18 2.03146 -0.00026 0.00074 0.00018 0.00069 2.03215 A19 2.17775 -0.00071 0.00739 -0.00235 0.00495 2.18270 A20 2.03113 -0.00053 -0.00339 -0.00277 -0.00625 2.02487 A21 2.07422 0.00125 -0.00393 0.00539 0.00137 2.07559 A22 2.12169 0.00059 -0.00226 0.00189 -0.00038 2.12131 A23 2.12994 -0.00039 0.00132 -0.00225 -0.00095 2.12899 A24 2.03154 -0.00020 0.00096 0.00039 0.00133 2.03287 D1 -1.25670 -0.00004 -0.02194 0.10588 0.08396 -1.17274 D2 0.78609 -0.00002 -0.01675 0.10683 0.09009 0.87618 D3 2.89667 0.00048 -0.01945 0.11372 0.09423 2.99090 D4 2.98439 0.00007 -0.02359 0.10396 0.08041 3.06480 D5 -1.25600 0.00009 -0.01840 0.10491 0.08654 -1.16946 D6 0.85457 0.00059 -0.02110 0.11179 0.09069 0.94526 D7 0.86112 0.00015 -0.02218 0.10896 0.08678 0.94790 D8 2.90391 0.00017 -0.01699 0.10991 0.09291 2.99682 D9 -1.26870 0.00066 -0.01969 0.11679 0.09705 -1.17165 D10 -2.12396 0.00028 0.10336 0.15908 0.26245 -1.86151 D11 1.00316 0.00059 0.08744 0.18097 0.26840 1.27156 D12 -0.00385 -0.00009 0.10360 0.15723 0.26081 0.25696 D13 3.12328 0.00022 0.08767 0.17912 0.26676 -2.89315 D14 2.04861 0.00025 0.10742 0.16505 0.27250 2.32112 D15 -1.10745 0.00056 0.09149 0.18694 0.27845 -0.82900 D16 -2.11615 0.00049 0.09106 0.18951 0.28052 -1.83563 D17 1.02680 0.00031 0.09006 0.14119 0.23130 1.25810 D18 2.05357 0.00039 0.09571 0.19602 0.29168 2.34525 D19 -1.08667 0.00022 0.09471 0.14770 0.24246 -0.84421 D20 -0.00122 0.00024 0.09179 0.18822 0.27996 0.27874 D21 -3.14146 0.00006 0.09079 0.13991 0.23075 -2.91071 D22 -3.13720 -0.00051 -0.00138 -0.04863 -0.05007 3.09592 D23 -0.01313 0.00038 -0.01430 -0.00004 -0.01441 -0.02753 D24 0.00301 -0.00033 -0.00035 0.00081 0.00051 0.00352 D25 3.12708 0.00056 -0.01328 0.04939 0.03617 -3.11993 D26 -3.13926 -0.00032 -0.00668 -0.01841 -0.02507 3.11885 D27 -0.00185 -0.00023 -0.01297 -0.01182 -0.02478 -0.02663 D28 0.01713 -0.00062 0.00962 -0.04073 -0.03112 -0.01400 D29 -3.12865 -0.00053 0.00334 -0.03415 -0.03083 3.12371 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.635400 0.001800 NO RMS Displacement 0.198896 0.001200 NO Predicted change in Energy=-6.428653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587915 -3.140171 0.233383 2 6 0 -0.192316 -2.637428 -0.244006 3 1 0 -2.173010 -2.296356 0.583308 4 1 0 -1.439321 -3.812311 1.073445 5 1 0 -0.334210 -2.028656 -1.130982 6 1 0 0.244648 -2.010822 0.525673 7 6 0 0.745638 -3.783216 -0.547349 8 6 0 1.747520 -4.151596 0.225024 9 1 0 0.534422 -4.347531 -1.438482 10 1 0 2.364081 -4.998266 -0.009158 11 1 0 1.979894 -3.627323 1.134003 12 6 0 -2.335007 -3.850181 -0.866422 13 6 0 -3.369635 -3.359202 -1.517720 14 1 0 -1.972023 -4.830416 -1.127896 15 1 0 -3.847560 -3.907093 -2.307388 16 1 0 -3.781983 -2.394179 -1.286523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558315 0.000000 3 H 1.084808 2.173460 0.000000 4 H 1.086074 2.161260 1.754040 0.000000 5 H 2.160725 1.085110 2.528169 3.043385 0.000000 6 H 2.172360 1.084425 2.435143 2.526097 1.754964 7 C 2.543328 1.511491 3.465205 2.720637 2.141303 8 C 3.485423 2.505126 4.352107 3.315250 3.267909 9 H 2.959250 2.208930 3.952865 3.239120 2.495247 10 H 4.373741 3.487675 5.313806 4.128484 4.166276 11 H 3.711832 2.756320 4.395607 3.424751 3.611229 12 C 1.507260 2.539546 2.131274 2.137001 2.718664 13 C 2.507760 3.498379 2.641187 3.262753 3.336723 14 H 2.203984 2.959360 3.064322 2.483186 3.245350 15 H 3.485640 4.385248 3.708734 4.151944 4.154044 16 H 2.771381 3.745894 2.468730 3.615054 3.470582 6 7 8 9 10 6 H 0.000000 7 C 2.131606 0.000000 8 C 2.632855 1.317586 0.000000 9 H 3.066281 1.075723 2.068152 0.000000 10 H 3.701738 2.094124 1.073238 2.411240 0.000000 11 H 2.448310 2.091563 1.074756 3.037395 1.825897 12 C 3.460605 3.097849 4.236642 2.967867 4.912681 13 C 4.365389 4.249338 5.463544 4.027993 6.151243 14 H 3.949434 2.969738 4.015742 2.571363 4.481244 15 H 5.326184 4.920422 6.146366 4.488958 6.712452 16 H 4.432242 4.793240 5.995723 4.740256 6.796104 11 12 13 14 15 11 H 0.000000 12 C 4.761275 0.000000 13 C 5.976703 1.317461 0.000000 14 H 4.709699 1.077491 2.066338 0.000000 15 H 6.773527 2.089842 1.073393 2.400285 0.000000 16 H 6.370151 2.095272 1.074594 3.039139 1.826300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578944 0.728731 -0.517441 2 6 0 -0.583384 0.733995 0.520494 3 1 0 1.133188 1.658081 -0.440428 4 1 0 0.147171 0.681196 -1.512865 5 1 0 -0.152069 0.702405 1.515699 6 1 0 -1.142201 1.658642 0.427054 7 6 0 -1.518893 -0.436909 0.324508 8 6 0 -2.720781 -0.350384 -0.208418 9 1 0 -1.138354 -1.402288 0.608083 10 1 0 -3.336003 -1.215485 -0.366353 11 1 0 -3.130362 0.591972 -0.523553 12 6 0 1.513871 -0.434681 -0.307160 13 6 0 2.727636 -0.348457 0.197856 14 1 0 1.135634 -1.402475 -0.592286 15 1 0 3.338961 -1.218893 0.342068 16 1 0 3.159675 0.593071 0.483549 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9476762 1.6548282 1.5618971 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4932155744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691295535 A.U. after 13 cycles Convg = 0.3257D-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 0.000537496 0.000611900 0.000936587 2 6 0.000712664 -0.000385608 -0.000152561 3 1 0.000709564 0.000644839 -0.000673343 4 1 0.000000048 0.000670716 -0.000548471 5 1 0.000017421 0.000113654 0.000408920 6 1 -0.000635810 -0.000103653 0.000557998 7 6 -0.000587975 -0.002639568 0.001284036 8 6 -0.002284362 0.000919889 0.000222745 9 1 0.000126212 0.001025693 -0.000840394 10 1 0.000401669 0.000400655 -0.000402307 11 1 0.000976246 0.000306294 -0.000243335 12 6 -0.001664694 -0.003273803 -0.002082432 13 6 0.001449444 -0.000055967 0.001387489 14 1 0.000622949 0.001243748 0.000197543 15 1 -0.000466002 0.000270203 0.000130615 16 1 0.000085130 0.000251008 -0.000183091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273803 RMS 0.000999272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002089909 RMS 0.000652779 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.37D-04 DEPred=-6.43D-04 R= 6.80D-01 SS= 1.41D+00 RLast= 9.59D-01 DXNew= 4.3295D+00 2.8763D+00 Trust test= 6.80D-01 RLast= 9.59D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00237 0.00324 0.01432 0.02144 Eigenvalues --- 0.02590 0.02752 0.03091 0.03483 0.04099 Eigenvalues --- 0.04117 0.05363 0.05378 0.09020 0.09258 Eigenvalues --- 0.12713 0.12848 0.15767 0.15993 0.16000 Eigenvalues --- 0.16017 0.16094 0.16601 0.21197 0.22271 Eigenvalues --- 0.22865 0.23671 0.28328 0.29342 0.35257 Eigenvalues --- 0.36969 0.37214 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37328 0.37564 0.38003 Eigenvalues --- 0.54143 0.57528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.24500663D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76985 0.06126 0.16889 Iteration 1 RMS(Cart)= 0.04128142 RMS(Int)= 0.00069469 Iteration 2 RMS(Cart)= 0.00100813 RMS(Int)= 0.00004475 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94479 -0.00151 -0.00498 -0.00072 -0.00570 2.93908 R2 2.04999 -0.00010 -0.00010 0.00019 0.00009 2.05008 R3 2.05238 -0.00084 0.00025 -0.00193 -0.00168 2.05070 R4 2.84831 0.00113 0.00172 0.00353 0.00525 2.85356 R5 2.05056 -0.00027 0.00097 -0.00103 -0.00006 2.05050 R6 2.04927 0.00008 -0.00005 0.00040 0.00035 2.04961 R7 2.85630 -0.00086 0.00032 0.00057 0.00089 2.85720 R8 2.48988 -0.00139 -0.00103 -0.00099 -0.00202 2.48785 R9 2.03282 0.00013 -0.00064 0.00035 -0.00029 2.03254 R10 2.02813 0.00000 0.00021 0.00021 0.00042 2.02854 R11 2.03100 0.00015 -0.00034 0.00040 0.00006 2.03106 R12 2.48964 -0.00133 -0.00065 -0.00081 -0.00146 2.48818 R13 2.03616 -0.00097 -0.00099 -0.00133 -0.00232 2.03384 R14 2.02842 -0.00003 -0.00018 0.00004 -0.00015 2.02827 R15 2.03069 0.00015 0.00014 0.00044 0.00058 2.03127 A1 1.90806 -0.00100 -0.00079 -0.00614 -0.00695 1.90111 A2 1.89029 -0.00025 0.00181 -0.00296 -0.00115 1.88914 A3 1.95233 0.00083 0.00428 0.00263 0.00692 1.95925 A4 1.88145 0.00039 -0.00176 0.00366 0.00190 1.88334 A5 1.91181 0.00027 -0.00222 0.00258 0.00037 1.91219 A6 1.91844 -0.00027 -0.00154 0.00020 -0.00130 1.91714 A7 1.89051 -0.00003 0.00134 -0.00287 -0.00152 1.88899 A8 1.90695 -0.00068 -0.00195 -0.00569 -0.00766 1.89929 A9 1.95268 0.00018 0.00475 0.00196 0.00674 1.95942 A10 1.88460 0.00010 -0.00279 0.00165 -0.00115 1.88345 A11 1.92025 -0.00015 -0.00047 -0.00013 -0.00055 1.91970 A12 1.90754 0.00056 -0.00122 0.00496 0.00375 1.91128 A13 2.17263 -0.00060 -0.00248 0.00152 -0.00111 2.17152 A14 2.02871 -0.00038 0.00180 -0.00212 -0.00047 2.02824 A15 2.08087 0.00102 0.00090 0.00178 0.00253 2.08340 A16 2.12879 -0.00041 -0.00030 -0.00089 -0.00132 2.12747 A17 2.12211 0.00073 0.00078 0.00247 0.00312 2.12523 A18 2.03215 -0.00030 -0.00048 -0.00114 -0.00175 2.03040 A19 2.18270 -0.00209 -0.00433 -0.00465 -0.00898 2.17371 A20 2.02487 0.00035 0.00290 -0.00077 0.00213 2.02700 A21 2.07559 0.00174 0.00138 0.00528 0.00666 2.08224 A22 2.12131 0.00063 0.00106 0.00235 0.00342 2.12473 A23 2.12899 -0.00027 -0.00035 -0.00078 -0.00113 2.12786 A24 2.03287 -0.00036 -0.00072 -0.00156 -0.00228 2.03059 D1 -1.17274 0.00013 -0.00984 0.05526 0.04541 -1.12733 D2 0.87618 -0.00014 -0.01350 0.05246 0.03899 0.91517 D3 2.99090 0.00022 -0.01328 0.05611 0.04284 3.03375 D4 3.06480 0.00035 -0.00832 0.05596 0.04761 3.11241 D5 -1.16946 0.00008 -0.01197 0.05316 0.04118 -1.12828 D6 0.94526 0.00044 -0.01175 0.05680 0.04504 0.99030 D7 0.94790 0.00034 -0.01039 0.05603 0.04563 0.99353 D8 2.99682 0.00007 -0.01404 0.05323 0.03921 3.03602 D9 -1.17165 0.00043 -0.01383 0.05688 0.04307 -1.12858 D10 -1.86151 0.00011 -0.10506 0.04142 -0.06365 -1.92516 D11 1.27156 -0.00005 -0.09955 0.02120 -0.07834 1.19322 D12 0.25696 -0.00041 -0.10479 0.03716 -0.06762 0.18934 D13 -2.89315 -0.00058 -0.09927 0.01694 -0.08231 -2.97546 D14 2.32112 0.00007 -0.10913 0.04329 -0.06586 2.25526 D15 -0.82900 -0.00010 -0.10362 0.02308 -0.08055 -0.90954 D16 -1.83563 -0.00049 -0.10390 0.02147 -0.08242 -1.91805 D17 1.25810 0.00043 -0.09214 0.05064 -0.04153 1.21656 D18 2.34525 -0.00047 -0.10848 0.02389 -0.08457 2.26068 D19 -0.84421 0.00044 -0.09672 0.05306 -0.04369 -0.88789 D20 0.27874 -0.00085 -0.10409 0.01896 -0.08510 0.19364 D21 -2.91071 0.00007 -0.09233 0.04812 -0.04422 -2.95493 D22 3.09592 0.00105 0.01212 0.02519 0.03734 3.13326 D23 -0.02753 -0.00033 0.00949 -0.00479 0.00473 -0.02280 D24 0.00352 0.00015 0.00004 -0.00468 -0.00467 -0.00115 D25 -3.11993 -0.00124 -0.00259 -0.03467 -0.03728 3.12597 D26 3.11885 0.00014 0.00866 -0.01211 -0.00346 3.11538 D27 -0.02663 0.00015 0.01131 -0.00820 0.00310 -0.02353 D28 -0.01400 0.00031 0.00301 0.00867 0.01168 -0.00232 D29 3.12371 0.00033 0.00565 0.01258 0.01825 -3.14123 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.107862 0.001800 NO RMS Displacement 0.041249 0.001200 NO Predicted change in Energy=-1.972205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602860 -3.120464 0.223528 2 6 0 -0.187750 -2.649371 -0.217474 3 1 0 -2.180436 -2.256295 0.534217 4 1 0 -1.490929 -3.773525 1.082951 5 1 0 -0.297457 -2.020367 -1.094810 6 1 0 0.242543 -2.045622 0.574177 7 6 0 0.732254 -3.809198 -0.524763 8 6 0 1.764303 -4.156650 0.215078 9 1 0 0.502672 -4.376170 -1.409459 10 1 0 2.387169 -4.993616 -0.037585 11 1 0 2.036973 -3.609015 1.098774 12 6 0 -2.333708 -3.846709 -0.880392 13 6 0 -3.383742 -3.373030 -1.518140 14 1 0 -1.936325 -4.806951 -1.160322 15 1 0 -3.854809 -3.918588 -2.313420 16 1 0 -3.814677 -2.419176 -1.273454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555296 0.000000 3 H 1.084854 2.165720 0.000000 4 H 1.085185 2.157106 1.754570 0.000000 5 H 2.156920 1.085080 2.500999 3.039833 0.000000 6 H 2.164197 1.084608 2.432449 2.499885 1.754352 7 C 2.546969 1.511964 3.466512 2.743823 2.141302 8 C 3.523001 2.503898 4.390235 3.390653 3.245052 9 H 2.945625 2.208925 3.933295 3.248036 2.507792 10 H 4.415564 3.486841 5.355641 4.217093 4.143085 11 H 3.775330 2.757321 4.464875 3.531771 3.575636 12 C 1.510037 2.545234 2.134016 2.137837 2.743687 13 C 2.503745 3.525589 2.628157 3.241730 3.396183 14 H 2.206917 2.932854 3.071954 2.509706 3.233456 15 H 3.484879 4.410354 3.698077 4.140568 4.212245 16 H 2.761321 3.784532 2.442324 3.575851 3.544263 6 7 8 9 10 6 H 0.000000 7 C 2.134873 0.000000 8 C 2.627002 1.316515 0.000000 9 H 3.071470 1.075571 2.068580 0.000000 10 H 3.696531 2.092590 1.073458 2.411350 0.000000 11 H 2.437084 2.092423 1.074789 3.038723 1.825122 12 C 3.463633 3.086747 4.253212 2.933478 4.930761 13 C 4.392009 4.256579 5.488212 4.015260 6.174282 14 H 3.921848 2.919035 4.001158 2.489247 4.470793 15 H 5.351122 4.924674 6.166392 4.473719 6.730334 16 H 4.473736 4.813240 6.029889 4.742133 6.827738 11 12 13 14 15 11 H 0.000000 12 C 4.803795 0.000000 13 C 6.023958 1.316687 0.000000 14 H 4.725004 1.076262 2.068617 0.000000 15 H 6.815570 2.091048 1.073316 2.408195 0.000000 16 H 6.425339 2.094186 1.074902 3.040144 1.825206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597244 0.742795 -0.495732 2 6 0 -0.596890 0.740461 0.500755 3 1 0 1.157241 1.663622 -0.371680 4 1 0 0.197761 0.728539 -1.504611 5 1 0 -0.197268 0.724642 1.509443 6 1 0 -1.156757 1.661269 0.378132 7 6 0 -1.516276 -0.441286 0.290424 8 6 0 -2.736216 -0.357459 -0.197357 9 1 0 -1.120802 -1.404629 0.559541 10 1 0 -3.352170 -1.225478 -0.336845 11 1 0 -3.174727 0.586428 -0.465604 12 6 0 1.515187 -0.438619 -0.291153 13 6 0 2.738323 -0.359281 0.189793 14 1 0 1.110268 -1.403113 -0.544394 15 1 0 3.344159 -1.232643 0.338826 16 1 0 3.184055 0.581695 0.456816 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0550042 1.6472828 1.5452233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3408762521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691501357 A.U. after 11 cycles Convg = 0.3250D-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 -0.000285595 -0.000679429 0.000376124 2 6 0.000091788 -0.000795275 -0.000260710 3 1 0.000052564 -0.000100407 -0.000329288 4 1 -0.000040754 0.000030498 0.000161040 5 1 0.000293838 -0.000063824 -0.000177242 6 1 0.000151058 -0.000251154 0.000049760 7 6 -0.000027258 0.000753120 0.000127137 8 6 0.000256485 0.000902681 -0.000258683 9 1 -0.000443513 0.000158930 -0.000061446 10 1 -0.000214735 -0.000137122 0.000170761 11 1 -0.000075593 -0.000337678 0.000237877 12 6 0.000315995 0.000373871 -0.001164502 13 6 0.000495228 0.000197154 0.000174999 14 1 -0.000161261 0.000175124 0.000745739 15 1 -0.000390158 -0.000054033 0.000139641 16 1 -0.000018089 -0.000172455 0.000068793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164502 RMS 0.000368385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001378737 RMS 0.000285555 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.06D-04 DEPred=-1.97D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.83D-01 DXNew= 4.8373D+00 8.4752D-01 Trust test= 1.04D+00 RLast= 2.83D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00238 0.00293 0.01562 0.02021 Eigenvalues --- 0.02588 0.02874 0.03084 0.03709 0.04058 Eigenvalues --- 0.04121 0.05364 0.05380 0.09089 0.09423 Eigenvalues --- 0.12709 0.12805 0.15422 0.15929 0.16000 Eigenvalues --- 0.16031 0.16086 0.16323 0.20329 0.22309 Eigenvalues --- 0.22881 0.23808 0.28477 0.29341 0.35319 Eigenvalues --- 0.36970 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37283 0.37328 0.37525 0.37902 Eigenvalues --- 0.54143 0.57116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.60217860D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87755 0.18448 -0.20554 0.14351 Iteration 1 RMS(Cart)= 0.00847952 RMS(Int)= 0.00005736 Iteration 2 RMS(Cart)= 0.00007467 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93908 0.00015 -0.00068 -0.00001 -0.00069 2.93840 R2 2.05008 -0.00020 -0.00014 -0.00016 -0.00031 2.04977 R3 2.05070 0.00010 -0.00041 0.00061 0.00020 2.05090 R4 2.85356 -0.00034 -0.00022 0.00057 0.00035 2.85390 R5 2.05050 0.00008 -0.00009 0.00047 0.00037 2.05088 R6 2.04961 -0.00004 -0.00018 0.00030 0.00012 2.04973 R7 2.85720 -0.00138 -0.00088 -0.00235 -0.00324 2.85396 R8 2.48785 -0.00006 -0.00012 -0.00044 -0.00057 2.48728 R9 2.03254 0.00006 0.00003 -0.00002 0.00000 2.03254 R10 2.02854 -0.00006 -0.00010 0.00017 0.00006 2.02861 R11 2.03106 0.00000 -0.00001 0.00000 -0.00001 2.03105 R12 2.48818 -0.00027 -0.00029 -0.00035 -0.00064 2.48753 R13 2.03384 -0.00041 -0.00060 -0.00057 -0.00117 2.03267 R14 2.02827 0.00010 -0.00006 0.00028 0.00022 2.02849 R15 2.03127 -0.00013 -0.00013 0.00006 -0.00008 2.03119 A1 1.90111 -0.00019 -0.00006 -0.00366 -0.00372 1.89739 A2 1.88914 0.00002 0.00049 0.00112 0.00160 1.89074 A3 1.95925 0.00034 0.00076 0.00248 0.00324 1.96249 A4 1.88334 0.00008 -0.00030 0.00084 0.00056 1.88390 A5 1.91219 -0.00022 -0.00017 -0.00305 -0.00322 1.90897 A6 1.91714 -0.00003 -0.00078 0.00222 0.00146 1.91859 A7 1.88899 0.00016 0.00044 0.00160 0.00205 1.89104 A8 1.89929 -0.00013 -0.00086 -0.00123 -0.00210 1.89719 A9 1.95942 0.00049 0.00122 0.00264 0.00387 1.96329 A10 1.88345 0.00012 -0.00042 0.00067 0.00025 1.88370 A11 1.91970 -0.00039 -0.00094 -0.00104 -0.00196 1.91774 A12 1.91128 -0.00026 0.00047 -0.00267 -0.00220 1.90908 A13 2.17152 -0.00014 -0.00124 0.00129 0.00009 2.17162 A14 2.02824 -0.00039 0.00002 -0.00235 -0.00228 2.02596 A15 2.08340 0.00053 0.00104 0.00110 0.00218 2.08559 A16 2.12747 -0.00014 -0.00079 0.00028 -0.00048 2.12700 A17 2.12523 0.00026 0.00080 0.00086 0.00169 2.12692 A18 2.03040 -0.00012 -0.00002 -0.00116 -0.00114 2.02926 A19 2.17371 -0.00032 -0.00131 -0.00119 -0.00249 2.17122 A20 2.02700 -0.00026 0.00059 -0.00184 -0.00124 2.02576 A21 2.08224 0.00059 0.00071 0.00322 0.00394 2.08619 A22 2.12473 0.00029 0.00039 0.00179 0.00216 2.12689 A23 2.12786 -0.00016 -0.00040 -0.00040 -0.00083 2.12703 A24 2.03059 -0.00013 0.00001 -0.00136 -0.00137 2.02923 D1 -1.12733 0.00003 0.00770 0.00561 0.01331 -1.11402 D2 0.91517 0.00019 0.00696 0.00663 0.01359 0.92876 D3 3.03375 0.00009 0.00774 0.00413 0.01188 3.04562 D4 3.11241 0.00002 0.00782 0.00599 0.01379 3.12620 D5 -1.12828 0.00018 0.00708 0.00700 0.01408 -1.11420 D6 0.99030 0.00008 0.00786 0.00451 0.01236 1.00266 D7 0.99353 -0.00017 0.00794 0.00086 0.00879 1.00232 D8 3.03602 -0.00001 0.00720 0.00187 0.00908 3.04510 D9 -1.12858 -0.00010 0.00798 -0.00062 0.00736 -1.12122 D10 -1.92516 -0.00001 -0.01387 0.00828 -0.00558 -1.93074 D11 1.19322 0.00038 -0.00586 0.01790 0.01203 1.20525 D12 0.18934 -0.00019 -0.01357 0.00317 -0.01038 0.17897 D13 -2.97546 0.00020 -0.00556 0.01280 0.00723 -2.96823 D14 2.25526 -0.00024 -0.01447 0.00370 -0.01077 2.24449 D15 -0.90954 0.00015 -0.00645 0.01332 0.00684 -0.90271 D16 -1.91805 0.00016 -0.00594 0.00046 -0.00548 -1.92353 D17 1.21656 0.00007 -0.01363 0.00741 -0.00621 1.21035 D18 2.26068 -0.00011 -0.00669 -0.00261 -0.00930 2.25138 D19 -0.88789 -0.00020 -0.01438 0.00434 -0.01003 -0.89793 D20 0.19364 0.00014 -0.00591 -0.00119 -0.00711 0.18653 D21 -2.95493 0.00005 -0.01360 0.00576 -0.00784 -2.96277 D22 3.13326 -0.00031 -0.00717 0.00183 -0.00534 3.12791 D23 -0.02280 0.00028 0.00378 0.00027 0.00405 -0.01876 D24 -0.00115 -0.00021 0.00073 -0.00531 -0.00457 -0.00572 D25 3.12597 0.00037 0.01168 -0.00687 0.00482 3.13079 D26 3.11538 0.00050 0.00132 0.02044 0.02179 3.13717 D27 -0.02353 0.00008 0.00284 0.00671 0.00958 -0.01395 D28 -0.00232 0.00011 -0.00689 0.01060 0.00368 0.00137 D29 -3.14123 -0.00031 -0.00537 -0.00313 -0.00853 3.13343 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.025306 0.001800 NO RMS Displacement 0.008479 0.001200 NO Predicted change in Energy=-3.064255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603740 -3.120490 0.219507 2 6 0 -0.186176 -2.650770 -0.213725 3 1 0 -2.180808 -2.252909 0.520923 4 1 0 -1.499232 -3.769047 1.083396 5 1 0 -0.289071 -2.014809 -1.087106 6 1 0 0.241805 -2.054513 0.584910 7 6 0 0.735043 -3.806203 -0.525476 8 6 0 1.768099 -4.154164 0.212181 9 1 0 0.503747 -4.369410 -1.412131 10 1 0 2.389385 -4.991948 -0.041804 11 1 0 2.039477 -3.612572 1.099985 12 6 0 -2.332672 -3.847986 -0.885108 13 6 0 -3.383325 -3.373909 -1.520833 14 1 0 -1.942232 -4.813833 -1.152882 15 1 0 -3.868200 -3.925230 -2.303901 16 1 0 -3.808877 -2.416955 -1.279027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554932 0.000000 3 H 1.084691 2.162535 0.000000 4 H 1.085289 2.158051 1.754878 0.000000 5 H 2.158268 1.085278 2.494217 3.041861 0.000000 6 H 2.162374 1.084670 2.431565 2.493858 1.754721 7 C 2.548549 1.510251 3.465523 2.753513 2.138534 8 C 3.526731 2.502155 4.393627 3.403349 3.239898 9 H 2.943390 2.205878 3.927227 3.255767 2.505663 10 H 4.417656 3.484851 5.357766 4.228819 4.138857 11 H 3.780267 2.757613 4.471555 3.542206 3.571884 12 C 1.510221 2.547848 2.131726 2.139126 2.752752 13 C 2.501985 3.528913 2.621346 3.238510 3.407298 14 H 2.205774 2.940168 3.068692 2.507741 3.251430 15 H 3.484677 4.421582 3.691013 4.136445 4.235618 16 H 2.757389 3.783318 2.432558 3.569825 3.547899 6 7 8 9 10 6 H 0.000000 7 C 2.131820 0.000000 8 C 2.622410 1.316215 0.000000 9 H 3.068475 1.075574 2.069616 0.000000 10 H 3.692343 2.092075 1.073493 2.412671 0.000000 11 H 2.434025 2.093123 1.074785 3.040066 1.824499 12 C 3.464886 3.089006 4.256068 2.931708 4.931292 13 C 4.395057 4.258940 5.490839 4.013997 6.174930 14 H 3.924766 2.928610 4.008131 2.499506 4.475391 15 H 5.360686 4.936275 6.176646 4.484024 6.738868 16 H 4.473662 4.810930 6.028620 4.735876 6.824936 11 12 13 14 15 11 H 0.000000 12 C 4.807464 0.000000 13 C 6.027639 1.316346 0.000000 14 H 4.729952 1.075643 2.070150 0.000000 15 H 6.825309 2.092077 1.073431 2.413258 0.000000 16 H 6.425920 2.093370 1.074860 3.040608 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599432 0.741005 -0.494704 2 6 0 -0.599837 0.742192 0.495027 3 1 0 1.160930 1.659537 -0.362139 4 1 0 0.206970 0.732190 -1.506509 5 1 0 -0.207689 0.735154 1.506955 6 1 0 -1.160713 1.660820 0.360686 7 6 0 -1.517728 -0.439763 0.291761 8 6 0 -2.737882 -0.359215 -0.195225 9 1 0 -1.119131 -1.400534 0.565437 10 1 0 -3.351295 -1.229181 -0.334041 11 1 0 -3.177411 0.581779 -0.471827 12 6 0 1.516388 -0.441036 -0.287976 13 6 0 2.739275 -0.358641 0.192157 14 1 0 1.115276 -1.402761 -0.554811 15 1 0 3.355159 -1.227545 0.326117 16 1 0 3.180015 0.583289 0.463892 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0730286 1.6454533 1.5431547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3286875888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691522317 A.U. after 9 cycles Convg = 0.5698D-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 -0.000013576 0.000148996 -0.000426755 2 6 0.000365459 0.000028268 0.000104554 3 1 -0.000025569 -0.000085661 0.000065384 4 1 -0.000034258 -0.000091450 -0.000111139 5 1 -0.000048690 -0.000044030 -0.000006631 6 1 0.000078391 0.000042471 -0.000072920 7 6 -0.000365294 0.000213982 -0.000081137 8 6 0.000294311 -0.000046390 0.000150288 9 1 -0.000127263 -0.000052075 -0.000055005 10 1 -0.000006065 0.000054569 -0.000027302 11 1 -0.000096530 -0.000070939 0.000057992 12 6 0.000068300 0.000004355 0.000416545 13 6 -0.000346469 -0.000123918 0.000169386 14 1 -0.000032941 -0.000066290 0.000069507 15 1 0.000220488 0.000146238 -0.000253366 16 1 0.000069705 -0.000058126 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426755 RMS 0.000160544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361513 RMS 0.000105918 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.10D-05 DEPred=-3.06D-05 R= 6.84D-01 SS= 1.41D+00 RLast= 5.47D-02 DXNew= 4.8373D+00 1.6422D-01 Trust test= 6.84D-01 RLast= 5.47D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00235 0.00272 0.01612 0.02203 Eigenvalues --- 0.02566 0.03031 0.03320 0.03712 0.04059 Eigenvalues --- 0.04716 0.05359 0.05374 0.09152 0.09490 Eigenvalues --- 0.12597 0.12934 0.15037 0.15896 0.16000 Eigenvalues --- 0.16036 0.16091 0.16260 0.20168 0.22437 Eigenvalues --- 0.23125 0.23947 0.28479 0.29182 0.34788 Eigenvalues --- 0.36976 0.37197 0.37230 0.37230 0.37232 Eigenvalues --- 0.37242 0.37293 0.37327 0.37567 0.37652 Eigenvalues --- 0.54099 0.57134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68990009D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71512 0.32032 0.06648 -0.14107 0.03915 Iteration 1 RMS(Cart)= 0.01534505 RMS(Int)= 0.00007539 Iteration 2 RMS(Cart)= 0.00014461 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93840 0.00010 0.00056 0.00005 0.00061 2.93901 R2 2.04977 -0.00004 0.00004 -0.00018 -0.00015 2.04962 R3 2.05090 -0.00004 -0.00056 0.00037 -0.00018 2.05072 R4 2.85390 -0.00024 -0.00014 -0.00051 -0.00065 2.85326 R5 2.05088 -0.00002 -0.00044 0.00029 -0.00016 2.05072 R6 2.04973 0.00000 -0.00009 0.00004 -0.00005 2.04968 R7 2.85396 -0.00027 0.00040 -0.00130 -0.00090 2.85306 R8 2.48728 0.00027 0.00015 0.00032 0.00047 2.48776 R9 2.03254 0.00010 0.00016 -0.00002 0.00014 2.03268 R10 2.02861 -0.00004 -0.00009 0.00002 -0.00007 2.02853 R11 2.03105 -0.00001 0.00010 -0.00013 -0.00004 2.03101 R12 2.48753 0.00007 0.00003 0.00020 0.00023 2.48776 R13 2.03267 0.00003 -0.00001 -0.00001 -0.00002 2.03265 R14 2.02849 0.00001 -0.00006 0.00009 0.00003 2.02852 R15 2.03119 -0.00008 -0.00003 -0.00013 -0.00016 2.03103 A1 1.89739 0.00004 0.00049 0.00002 0.00050 1.89789 A2 1.89074 0.00004 -0.00079 0.00051 -0.00028 1.89046 A3 1.96249 0.00002 -0.00091 0.00065 -0.00025 1.96224 A4 1.88390 0.00000 0.00037 0.00005 0.00041 1.88431 A5 1.90897 0.00004 0.00148 -0.00072 0.00076 1.90973 A6 1.91859 -0.00014 -0.00060 -0.00052 -0.00110 1.91749 A7 1.89104 0.00004 -0.00086 0.00039 -0.00047 1.89057 A8 1.89719 0.00018 -0.00021 0.00117 0.00095 1.89814 A9 1.96329 -0.00031 -0.00096 -0.00040 -0.00136 1.96192 A10 1.88370 -0.00005 0.00033 0.00019 0.00052 1.88422 A11 1.91774 0.00007 0.00007 -0.00023 -0.00016 1.91759 A12 1.90908 0.00008 0.00166 -0.00106 0.00060 1.90968 A13 2.17162 0.00000 -0.00020 -0.00004 -0.00023 2.17139 A14 2.02596 -0.00008 0.00011 -0.00065 -0.00053 2.02543 A15 2.08559 0.00008 0.00003 0.00070 0.00074 2.08633 A16 2.12700 -0.00001 -0.00040 0.00036 -0.00003 2.12697 A17 2.12692 -0.00002 0.00012 -0.00026 -0.00014 2.12679 A18 2.02926 0.00003 0.00026 -0.00010 0.00017 2.02943 A19 2.17122 0.00009 0.00015 -0.00009 0.00008 2.17131 A20 2.02576 -0.00007 0.00013 -0.00056 -0.00042 2.02534 A21 2.08619 -0.00003 -0.00036 0.00065 0.00031 2.08650 A22 2.12689 0.00002 -0.00031 0.00047 0.00017 2.12706 A23 2.12703 -0.00005 -0.00003 -0.00030 -0.00033 2.12670 A24 2.02923 0.00003 0.00035 -0.00015 0.00020 2.02943 D1 -1.11402 -0.00005 0.00857 -0.00010 0.00847 -1.10555 D2 0.92876 0.00001 0.00837 0.00097 0.00935 0.93810 D3 3.04562 0.00004 0.00969 0.00018 0.00987 3.05550 D4 3.12620 -0.00009 0.00832 -0.00045 0.00786 3.13406 D5 -1.11420 -0.00003 0.00811 0.00063 0.00874 -1.10547 D6 1.00266 -0.00001 0.00943 -0.00017 0.00926 1.01193 D7 1.00232 0.00005 0.01018 -0.00057 0.00961 1.01193 D8 3.04510 0.00010 0.00998 0.00051 0.01048 3.05558 D9 -1.12122 0.00013 0.01129 -0.00029 0.01101 -1.11021 D10 -1.93074 0.00003 0.01573 0.00323 0.01896 -1.91178 D11 1.20525 -0.00006 0.01240 0.00217 0.01456 1.21981 D12 0.17897 0.00013 0.01677 0.00318 0.01995 0.19892 D13 -2.96823 0.00004 0.01343 0.00212 0.01555 -2.95268 D14 2.24449 0.00007 0.01775 0.00251 0.02026 2.26475 D15 -0.90271 -0.00002 0.01442 0.00144 0.01586 -0.88685 D16 -1.92353 -0.00002 0.01811 -0.00320 0.01491 -1.90862 D17 1.21035 -0.00005 0.01485 -0.00113 0.01372 1.22408 D18 2.25138 0.00008 0.01980 -0.00326 0.01653 2.26790 D19 -0.89793 0.00006 0.01654 -0.00120 0.01534 -0.88258 D20 0.18653 0.00005 0.01835 -0.00272 0.01563 0.20216 D21 -2.96277 0.00003 0.01509 -0.00065 0.01444 -2.94833 D22 3.12791 0.00003 -0.00212 0.00247 0.00035 3.12826 D23 -0.01876 0.00010 -0.00102 0.00301 0.00199 -0.01677 D24 -0.00572 0.00005 0.00122 0.00035 0.00158 -0.00414 D25 3.13079 0.00013 0.00232 0.00089 0.00321 3.13401 D26 3.13717 -0.00036 -0.00822 -0.00194 -0.01016 3.12702 D27 -0.01395 -0.00003 -0.00385 0.00071 -0.00314 -0.01709 D28 0.00137 -0.00027 -0.00477 -0.00084 -0.00561 -0.00424 D29 3.13343 0.00006 -0.00040 0.00181 0.00141 3.13484 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.051220 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-8.569406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603147 -3.117515 0.226274 2 6 0 -0.188126 -2.644299 -0.212592 3 1 0 -2.183233 -2.251129 0.525044 4 1 0 -1.493779 -3.761982 1.092498 5 1 0 -0.296747 -2.005996 -1.083465 6 1 0 0.244097 -2.050417 0.585492 7 6 0 0.730856 -3.798345 -0.533638 8 6 0 1.758407 -4.159157 0.205981 9 1 0 0.501947 -4.349654 -1.428446 10 1 0 2.378735 -4.995424 -0.055083 11 1 0 2.024808 -3.630874 1.103237 12 6 0 -2.330763 -3.854175 -0.872653 13 6 0 -3.372203 -3.379641 -1.523270 14 1 0 -1.944804 -4.825744 -1.125778 15 1 0 -3.851021 -3.933952 -2.307974 16 1 0 -3.791804 -2.416445 -1.296720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555256 0.000000 3 H 1.084614 2.163132 0.000000 4 H 1.085193 2.158056 1.755001 0.000000 5 H 2.158141 1.085196 2.491229 3.041577 0.000000 6 H 2.163342 1.084644 2.436365 2.491330 1.754965 7 C 2.547266 1.509775 3.465054 2.755838 2.137941 8 C 3.519301 2.501797 4.390775 3.394168 3.243830 9 H 2.947488 2.205161 3.928119 3.268553 2.499931 10 H 4.411473 3.484448 5.355302 4.223114 4.141552 11 H 3.767580 2.757138 4.466052 3.521045 3.579317 12 C 1.509878 2.547621 2.131918 2.137957 2.756344 13 C 2.501834 3.520930 2.623505 3.242978 3.396875 14 H 2.205180 2.945934 3.067687 2.501152 3.266322 15 H 3.484525 4.412554 3.693156 4.141180 4.224844 16 H 2.757032 3.770112 2.435909 3.577674 3.525532 6 7 8 9 10 6 H 0.000000 7 C 2.131816 0.000000 8 C 2.623728 1.316466 0.000000 9 H 3.067397 1.075650 2.070346 0.000000 10 H 3.693249 2.092252 1.073454 2.413603 0.000000 11 H 2.436562 2.093255 1.074766 3.040587 1.824546 12 C 3.465492 3.080837 4.240020 2.928933 4.914290 13 C 4.392191 4.241435 5.470019 3.994865 6.151391 14 H 3.927108 2.926659 3.991452 2.510948 4.457372 15 H 5.356291 4.915308 6.151128 4.460349 6.709106 16 H 4.468244 4.790240 6.008327 4.710726 6.802084 11 12 13 14 15 11 H 0.000000 12 C 4.788006 0.000000 13 C 6.007444 1.316466 0.000000 14 H 4.706808 1.075632 2.070430 0.000000 15 H 6.800999 2.092295 1.073446 2.413824 0.000000 16 H 6.408401 2.093213 1.074773 3.040617 1.824546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597665 0.747219 -0.496876 2 6 0 -0.598131 0.747775 0.497554 3 1 0 1.162548 1.663409 -0.363122 4 1 0 0.201147 0.742962 -1.507024 5 1 0 -0.201727 0.744277 1.507753 6 1 0 -1.163045 1.663888 0.363163 7 6 0 -1.511160 -0.438379 0.300483 8 6 0 -2.727434 -0.366295 -0.198079 9 1 0 -1.111768 -1.394820 0.588110 10 1 0 -3.337826 -1.239159 -0.331627 11 1 0 -3.165752 0.570233 -0.491190 12 6 0 1.510760 -0.438907 -0.299149 13 6 0 2.728370 -0.365962 0.196013 14 1 0 1.109729 -1.395983 -0.582278 15 1 0 3.338447 -1.238767 0.331311 16 1 0 3.167826 0.571251 0.485231 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9395235 1.6559179 1.5523060 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4592806898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691529976 A.U. after 10 cycles Convg = 0.4150D-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 -0.000057483 0.000051981 -0.000019439 2 6 0.000004461 -0.000035688 0.000060240 3 1 -0.000017097 -0.000020407 0.000068821 4 1 0.000019311 -0.000001442 0.000021533 5 1 -0.000014793 0.000005333 -0.000008032 6 1 -0.000037730 0.000039814 -0.000028240 7 6 0.000096586 -0.000020473 0.000029667 8 6 -0.000049714 -0.000064102 -0.000043660 9 1 -0.000005913 -0.000018479 -0.000015688 10 1 -0.000013962 0.000006771 0.000003545 11 1 0.000005380 0.000032649 -0.000011464 12 6 0.000028785 0.000128675 -0.000071837 13 6 0.000098425 -0.000017615 -0.000072706 14 1 -0.000021218 -0.000048450 0.000011836 15 1 -0.000016588 -0.000022461 0.000037890 16 1 -0.000018451 -0.000016107 0.000037535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128675 RMS 0.000042797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000158631 RMS 0.000036834 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.66D-06 DEPred=-8.57D-06 R= 8.94D-01 SS= 1.41D+00 RLast= 6.50D-02 DXNew= 4.8373D+00 1.9493D-01 Trust test= 8.94D-01 RLast= 6.50D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00233 0.00286 0.01641 0.02205 Eigenvalues --- 0.02615 0.02994 0.03577 0.03785 0.04081 Eigenvalues --- 0.04759 0.05373 0.05379 0.09151 0.09507 Eigenvalues --- 0.12738 0.12935 0.15283 0.15889 0.15999 Eigenvalues --- 0.16015 0.16104 0.16291 0.20635 0.22466 Eigenvalues --- 0.23253 0.24154 0.28544 0.29469 0.34626 Eigenvalues --- 0.36991 0.37209 0.37225 0.37230 0.37231 Eigenvalues --- 0.37234 0.37295 0.37336 0.37538 0.37650 Eigenvalues --- 0.54062 0.57331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.30634608D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74899 0.18953 0.06447 0.02137 -0.02436 Iteration 1 RMS(Cart)= 0.00160430 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93901 -0.00003 0.00014 -0.00009 0.00005 2.93906 R2 2.04962 0.00001 0.00005 -0.00002 0.00003 2.04965 R3 2.05072 0.00002 -0.00005 0.00008 0.00003 2.05075 R4 2.85326 0.00000 0.00006 -0.00010 -0.00004 2.85322 R5 2.05072 0.00001 -0.00007 0.00008 0.00000 2.05073 R6 2.04968 -0.00001 0.00000 -0.00002 -0.00002 2.04966 R7 2.85306 0.00008 0.00033 -0.00012 0.00021 2.85327 R8 2.48776 -0.00007 -0.00004 0.00000 -0.00005 2.48771 R9 2.03268 0.00002 0.00001 0.00005 0.00007 2.03275 R10 2.02853 -0.00001 -0.00001 -0.00003 -0.00003 2.02850 R11 2.03101 0.00001 0.00004 -0.00002 0.00002 2.03103 R12 2.48776 -0.00007 -0.00001 -0.00006 -0.00007 2.48769 R13 2.03265 0.00003 0.00007 0.00002 0.00009 2.03274 R14 2.02852 -0.00001 -0.00001 0.00000 -0.00001 2.02851 R15 2.03103 0.00000 0.00003 -0.00004 -0.00001 2.03102 A1 1.89789 0.00008 0.00006 0.00047 0.00053 1.89842 A2 1.89046 0.00002 -0.00014 -0.00012 -0.00027 1.89019 A3 1.96224 -0.00016 -0.00031 -0.00024 -0.00055 1.96169 A4 1.88431 -0.00004 0.00000 -0.00016 -0.00015 1.88416 A5 1.90973 0.00006 0.00017 0.00031 0.00048 1.91021 A6 1.91749 0.00005 0.00022 -0.00025 -0.00003 1.91745 A7 1.89057 0.00000 -0.00010 -0.00022 -0.00032 1.89025 A8 1.89814 0.00001 -0.00015 0.00038 0.00023 1.89837 A9 1.96192 -0.00007 -0.00006 -0.00024 -0.00030 1.96162 A10 1.88422 -0.00002 0.00002 -0.00010 -0.00008 1.88414 A11 1.91759 0.00002 0.00010 -0.00018 -0.00008 1.91751 A12 1.90968 0.00006 0.00018 0.00036 0.00055 1.91023 A13 2.17139 0.00004 0.00012 0.00011 0.00023 2.17162 A14 2.02543 -0.00002 0.00012 -0.00023 -0.00011 2.02532 A15 2.08633 -0.00003 -0.00026 0.00012 -0.00013 2.08620 A16 2.12697 0.00001 -0.00003 0.00008 0.00005 2.12702 A17 2.12679 -0.00002 -0.00001 -0.00012 -0.00013 2.12666 A18 2.02943 0.00001 0.00004 0.00003 0.00008 2.02950 A19 2.17131 0.00006 0.00023 0.00011 0.00034 2.17165 A20 2.02534 -0.00002 0.00004 -0.00015 -0.00011 2.02522 A21 2.08650 -0.00004 -0.00027 0.00004 -0.00022 2.08628 A22 2.12706 -0.00001 -0.00017 0.00013 -0.00004 2.12701 A23 2.12670 -0.00001 0.00011 -0.00015 -0.00004 2.12666 A24 2.02943 0.00002 0.00006 0.00002 0.00008 2.02951 D1 -1.10555 -0.00001 -0.00076 0.00026 -0.00051 -1.10606 D2 0.93810 -0.00003 -0.00087 0.00022 -0.00065 0.93746 D3 3.05550 0.00001 -0.00078 0.00079 0.00001 3.05550 D4 3.13406 -0.00001 -0.00072 0.00025 -0.00047 3.13360 D5 -1.10547 -0.00003 -0.00083 0.00022 -0.00061 -1.10608 D6 1.01193 0.00001 -0.00074 0.00078 0.00004 1.01197 D7 1.01193 0.00001 -0.00070 0.00081 0.00011 1.01204 D8 3.05558 -0.00001 -0.00081 0.00078 -0.00003 3.05555 D9 -1.11021 0.00003 -0.00072 0.00134 0.00062 -1.10959 D10 -1.91178 -0.00003 0.00179 0.00037 0.00216 -1.90962 D11 1.21981 -0.00001 0.00191 0.00103 0.00294 1.22275 D12 0.19892 0.00000 0.00178 0.00102 0.00280 0.20172 D13 -2.95268 0.00002 0.00190 0.00168 0.00359 -2.94909 D14 2.26475 0.00001 0.00202 0.00087 0.00289 2.26763 D15 -0.88685 0.00004 0.00214 0.00153 0.00367 -0.88318 D16 -1.90862 -0.00001 0.00318 -0.00254 0.00064 -1.90798 D17 1.22408 -0.00002 0.00245 -0.00295 -0.00050 1.22358 D18 2.26790 0.00002 0.00328 -0.00197 0.00130 2.26921 D19 -0.88258 0.00001 0.00254 -0.00238 0.00016 -0.88242 D20 0.20216 0.00000 0.00308 -0.00197 0.00111 0.20327 D21 -2.94833 -0.00001 0.00235 -0.00237 -0.00002 -2.94835 D22 3.12826 -0.00001 -0.00087 0.00009 -0.00077 3.12749 D23 -0.01677 -0.00003 -0.00108 -0.00022 -0.00131 -0.01808 D24 -0.00414 0.00000 -0.00012 0.00051 0.00040 -0.00375 D25 3.13401 -0.00002 -0.00033 0.00019 -0.00014 3.13387 D26 3.12702 0.00005 0.00059 0.00038 0.00096 3.12798 D27 -0.01709 -0.00002 -0.00040 -0.00032 -0.00072 -0.01780 D28 -0.00424 0.00003 0.00046 -0.00031 0.00015 -0.00409 D29 3.13484 -0.00005 -0.00053 -0.00100 -0.00153 3.13331 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-4.263768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603267 -3.117313 0.227242 2 6 0 -0.188520 -2.643617 -0.212084 3 1 0 -2.183837 -2.251506 0.526802 4 1 0 -1.493081 -3.762097 1.093149 5 1 0 -0.297976 -2.005397 -1.082918 6 1 0 0.243903 -2.049437 0.585655 7 6 0 0.730263 -3.797717 -0.534021 8 6 0 1.757767 -4.159547 0.205122 9 1 0 0.500492 -4.348917 -1.428718 10 1 0 2.377366 -4.996205 -0.056353 11 1 0 2.025086 -3.631348 1.102168 12 6 0 -2.330262 -3.854240 -0.871890 13 6 0 -3.370393 -3.379636 -1.524470 14 1 0 -1.945342 -4.826786 -1.123040 15 1 0 -3.849071 -3.934861 -2.308605 16 1 0 -3.789908 -2.416123 -1.299129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555283 0.000000 3 H 1.084629 2.163560 0.000000 4 H 1.085210 2.157895 1.754930 0.000000 5 H 2.157930 1.085198 2.491634 3.041305 0.000000 6 H 2.163529 1.084632 2.436846 2.491559 1.754909 7 C 2.547123 1.509885 3.465270 2.755397 2.137983 8 C 3.518991 2.502027 4.390939 3.393313 3.244301 9 H 2.947008 2.205218 3.927953 3.267798 2.499843 10 H 4.410907 3.484637 5.355186 4.221935 4.142007 11 H 3.767583 2.757341 4.466548 3.520608 3.579796 12 C 1.509859 2.547158 2.132260 2.137929 2.755529 13 C 2.502007 3.519715 2.624558 3.243841 3.394591 14 H 2.205124 2.946607 3.067722 2.499919 3.267362 15 H 3.484614 4.411614 3.694078 4.141553 4.223199 16 H 2.757331 3.768742 2.437331 3.579114 3.522646 6 7 8 9 10 6 H 0.000000 7 C 2.132300 0.000000 8 C 2.624720 1.316442 0.000000 9 H 3.067759 1.075685 2.070274 0.000000 10 H 3.694223 2.092245 1.073437 2.413508 0.000000 11 H 2.437590 2.093171 1.074777 3.040507 1.824584 12 C 3.465267 3.079637 4.238532 2.927103 4.912326 13 C 4.391491 4.239240 5.467886 3.991544 6.148609 14 H 3.927607 2.926566 3.990268 2.510757 4.455595 15 H 5.355744 4.913070 6.148653 4.456943 6.705789 16 H 4.467494 4.788125 6.006580 4.707443 6.799749 11 12 13 14 15 11 H 0.000000 12 C 4.787029 0.000000 13 C 6.006145 1.316428 0.000000 14 H 4.705839 1.075679 2.070304 0.000000 15 H 6.799354 2.092231 1.073441 2.413562 0.000000 16 H 6.407586 2.093151 1.074769 3.040515 1.824584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597539 0.748045 -0.497456 2 6 0 -0.597744 0.748431 0.497633 3 1 0 1.162623 1.664253 -0.364556 4 1 0 0.200206 0.743566 -1.507301 5 1 0 -0.200474 0.744670 1.507494 6 1 0 -1.162750 1.664591 0.364043 7 6 0 -1.510357 -0.438237 0.300882 8 6 0 -2.726604 -0.367115 -0.197819 9 1 0 -1.110122 -1.394534 0.587949 10 1 0 -3.336228 -1.240445 -0.331687 11 1 0 -3.165790 0.569226 -0.490269 12 6 0 1.510094 -0.438514 -0.299983 13 6 0 2.727010 -0.366923 0.196981 14 1 0 1.109432 -1.395025 -0.585711 15 1 0 3.336731 -1.240159 0.331041 16 1 0 3.166745 0.569733 0.487562 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9257616 1.6570675 1.5532362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4727280655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530300 A.U. after 8 cycles Convg = 0.7749D-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 0.000008622 -0.000012012 0.000006727 2 6 0.000006420 0.000006523 -0.000019453 3 1 0.000007982 -0.000007068 0.000006918 4 1 -0.000010276 -0.000001890 0.000010718 5 1 0.000007579 0.000013786 -0.000008616 6 1 -0.000004046 -0.000000806 -0.000011979 7 6 -0.000008136 -0.000057632 0.000056918 8 6 -0.000009584 0.000026425 -0.000024597 9 1 -0.000001076 0.000019875 -0.000006996 10 1 -0.000004446 0.000004044 -0.000003332 11 1 -0.000002254 0.000000989 0.000003323 12 6 -0.000014251 0.000007499 -0.000016332 13 6 -0.000002481 -0.000021031 0.000020027 14 1 0.000010479 0.000004982 -0.000007915 15 1 0.000007559 0.000002520 0.000003015 16 1 0.000007910 0.000013796 -0.000008427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057632 RMS 0.000015874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035171 RMS 0.000010293 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.24D-07 DEPred=-4.26D-07 R= 7.60D-01 Trust test= 7.60D-01 RLast= 8.32D-03 DXMaxT set to 2.88D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00226 0.00269 0.01759 0.02267 Eigenvalues --- 0.02652 0.03034 0.03593 0.04022 0.04467 Eigenvalues --- 0.04813 0.05368 0.05382 0.09148 0.09605 Eigenvalues --- 0.12781 0.12975 0.15365 0.15861 0.15960 Eigenvalues --- 0.16002 0.16132 0.16346 0.20282 0.22470 Eigenvalues --- 0.23302 0.23858 0.28522 0.29807 0.34561 Eigenvalues --- 0.36987 0.37163 0.37214 0.37230 0.37233 Eigenvalues --- 0.37244 0.37281 0.37334 0.37530 0.37711 Eigenvalues --- 0.54067 0.56680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.81582804D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81926 0.13197 0.03034 0.01404 0.00439 Iteration 1 RMS(Cart)= 0.00131021 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93906 -0.00001 0.00000 -0.00002 -0.00002 2.93904 R2 2.04965 -0.00001 0.00001 -0.00002 -0.00002 2.04964 R3 2.05075 0.00001 0.00001 0.00002 0.00003 2.05078 R4 2.85322 0.00000 0.00001 0.00000 0.00001 2.85323 R5 2.05073 0.00001 0.00000 0.00004 0.00004 2.05076 R6 2.04966 -0.00001 0.00000 -0.00003 -0.00002 2.04963 R7 2.85327 -0.00002 0.00006 -0.00008 -0.00002 2.85325 R8 2.48771 -0.00004 0.00000 -0.00006 -0.00005 2.48766 R9 2.03275 0.00000 -0.00002 0.00002 0.00000 2.03275 R10 2.02850 0.00000 0.00001 -0.00002 -0.00002 2.02849 R11 2.03103 0.00000 0.00000 0.00001 0.00001 2.03104 R12 2.48769 -0.00002 0.00002 -0.00006 -0.00004 2.48765 R13 2.03274 0.00000 0.00002 -0.00001 0.00001 2.03274 R14 2.02851 -0.00001 0.00000 -0.00001 -0.00001 2.02849 R15 2.03102 0.00001 0.00001 0.00001 0.00001 2.03103 A1 1.89842 0.00000 -0.00002 0.00005 0.00003 1.89845 A2 1.89019 0.00002 0.00004 0.00008 0.00012 1.89031 A3 1.96169 -0.00003 0.00002 -0.00013 -0.00011 1.96158 A4 1.88416 -0.00001 -0.00001 -0.00009 -0.00010 1.88406 A5 1.91021 0.00001 -0.00007 0.00008 0.00001 1.91022 A6 1.91745 0.00001 0.00004 0.00002 0.00006 1.91751 A7 1.89025 0.00001 0.00005 0.00004 0.00009 1.89034 A8 1.89837 0.00001 -0.00002 0.00006 0.00004 1.89841 A9 1.96162 -0.00003 0.00002 -0.00009 -0.00007 1.96155 A10 1.88414 -0.00001 -0.00001 -0.00007 -0.00008 1.88406 A11 1.91751 0.00001 0.00006 -0.00004 0.00002 1.91753 A12 1.91023 0.00001 -0.00010 0.00010 0.00000 1.91023 A13 2.17162 0.00000 -0.00003 0.00005 0.00002 2.17165 A14 2.02532 -0.00001 0.00009 -0.00016 -0.00007 2.02525 A15 2.08620 0.00002 -0.00006 0.00011 0.00005 2.08624 A16 2.12702 0.00000 0.00001 -0.00004 -0.00003 2.12699 A17 2.12666 0.00000 -0.00002 0.00002 0.00001 2.12666 A18 2.02950 0.00000 0.00001 0.00002 0.00002 2.02952 A19 2.17165 0.00000 0.00002 0.00000 0.00002 2.17167 A20 2.02522 0.00000 0.00005 -0.00007 -0.00001 2.02521 A21 2.08628 0.00000 -0.00008 0.00006 -0.00001 2.08626 A22 2.12701 0.00000 -0.00006 0.00004 -0.00002 2.12699 A23 2.12666 0.00000 0.00004 -0.00004 0.00000 2.12666 A24 2.02951 0.00000 0.00001 0.00001 0.00002 2.02953 D1 -1.10606 0.00000 -0.00077 -0.00062 -0.00139 -1.10745 D2 0.93746 0.00000 -0.00076 -0.00066 -0.00142 0.93604 D3 3.05550 0.00000 -0.00089 -0.00054 -0.00143 3.05407 D4 3.13360 0.00000 -0.00076 -0.00059 -0.00135 3.13225 D5 -1.10608 0.00000 -0.00076 -0.00062 -0.00137 -1.10745 D6 1.01197 0.00000 -0.00089 -0.00051 -0.00139 1.01058 D7 1.01204 -0.00001 -0.00085 -0.00058 -0.00143 1.01061 D8 3.05555 0.00000 -0.00085 -0.00061 -0.00145 3.05410 D9 -1.10959 -0.00001 -0.00097 -0.00050 -0.00147 -1.11106 D10 -1.90962 0.00001 -0.00093 0.00066 -0.00027 -1.90989 D11 1.22275 0.00000 -0.00112 0.00067 -0.00045 1.22230 D12 0.20172 0.00000 -0.00099 0.00069 -0.00030 0.20142 D13 -2.94909 -0.00001 -0.00118 0.00070 -0.00048 -2.94957 D14 2.26763 0.00000 -0.00102 0.00064 -0.00039 2.26725 D15 -0.88318 -0.00001 -0.00121 0.00064 -0.00057 -0.88375 D16 -1.90798 -0.00001 -0.00038 -0.00108 -0.00146 -1.90944 D17 1.22358 0.00001 -0.00028 -0.00061 -0.00089 1.22269 D18 2.26921 -0.00001 -0.00050 -0.00105 -0.00155 2.26766 D19 -0.88242 0.00000 -0.00040 -0.00057 -0.00098 -0.88340 D20 0.20327 -0.00001 -0.00046 -0.00100 -0.00146 0.20182 D21 -2.94835 0.00000 -0.00036 -0.00053 -0.00089 -2.94924 D22 3.12749 0.00001 0.00006 0.00017 0.00023 3.12771 D23 -0.01808 0.00001 0.00004 0.00042 0.00046 -0.01762 D24 -0.00375 -0.00001 -0.00004 -0.00032 -0.00036 -0.00411 D25 3.13387 -0.00001 -0.00006 -0.00007 -0.00012 3.13374 D26 3.12798 -0.00001 -0.00007 -0.00007 -0.00013 3.12785 D27 -0.01780 0.00001 0.00009 0.00015 0.00024 -0.01756 D28 -0.00409 0.00000 0.00013 -0.00007 0.00005 -0.00404 D29 3.13331 0.00002 0.00028 0.00015 0.00043 3.13374 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-5.616906D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603368 -3.117953 0.227063 2 6 0 -0.188629 -2.644313 -0.212303 3 1 0 -2.183687 -2.252223 0.527303 4 1 0 -1.493250 -3.763289 1.092586 5 1 0 -0.297932 -2.006649 -1.083587 6 1 0 0.243571 -2.049527 0.585088 7 6 0 0.730335 -3.798530 -0.533245 8 6 0 1.758658 -4.158764 0.205490 9 1 0 0.500236 -4.350873 -1.427154 10 1 0 2.378453 -4.995457 -0.055374 11 1 0 2.026356 -3.629294 1.101680 12 6 0 -2.330688 -3.853967 -0.872470 13 6 0 -3.370990 -3.378849 -1.524363 14 1 0 -1.945731 -4.826236 -1.124647 15 1 0 -3.849792 -3.933400 -2.308888 16 1 0 -3.790319 -2.415423 -1.298269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555270 0.000000 3 H 1.084621 2.163564 0.000000 4 H 1.085225 2.157980 1.754869 0.000000 5 H 2.158000 1.085218 2.492257 3.041430 0.000000 6 H 2.163539 1.084619 2.436392 2.492204 1.754861 7 C 2.547042 1.509873 3.465163 2.754796 2.138002 8 C 3.519512 2.502007 4.390961 3.393854 3.243899 9 H 2.946468 2.205163 3.927807 3.266241 2.500099 10 H 4.411313 3.484596 5.355181 4.222101 4.141646 11 H 3.768463 2.757335 4.466620 3.522167 3.579201 12 C 1.509862 2.547058 2.132265 2.137982 2.754859 13 C 2.502009 3.519726 2.624559 3.243782 3.394245 14 H 2.205122 2.946281 3.067752 2.500144 3.266037 15 H 3.484598 4.411523 3.694082 4.141528 4.222492 16 H 2.757344 3.768805 2.437338 3.579030 3.522776 6 7 8 9 10 6 H 0.000000 7 C 2.132280 0.000000 8 C 2.624588 1.316413 0.000000 9 H 3.067765 1.075686 2.070279 0.000000 10 H 3.694105 2.092196 1.073429 2.413497 0.000000 11 H 2.437387 2.093152 1.074782 3.040512 1.824595 12 C 3.465153 3.080262 4.240005 2.927238 4.913924 13 C 4.391120 4.240203 5.469364 3.992577 6.150402 14 H 3.927639 2.926989 3.992152 2.510027 4.457639 15 H 5.355343 4.914129 6.150414 4.458080 6.708004 16 H 4.466899 4.789005 6.007635 4.708656 6.801111 11 12 13 14 15 11 H 0.000000 12 C 4.788692 0.000000 13 C 6.007509 1.316408 0.000000 14 H 4.708150 1.075682 2.070282 0.000000 15 H 6.800997 2.092196 1.073433 2.413510 0.000000 16 H 6.408350 2.093141 1.074776 3.040505 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597573 0.747554 -0.497545 2 6 0 -0.597634 0.747648 0.497616 3 1 0 1.162242 1.664055 -0.364964 4 1 0 0.200286 0.742645 -1.507422 5 1 0 -0.200382 0.742929 1.507500 6 1 0 -1.162278 1.664134 0.364838 7 6 0 -1.510711 -0.438482 0.299876 8 6 0 -2.727508 -0.366279 -0.197249 9 1 0 -1.110467 -1.395259 0.585332 10 1 0 -3.337498 -1.239253 -0.331709 11 1 0 -3.166721 0.570601 -0.487949 12 6 0 1.510644 -0.438540 -0.299644 13 6 0 2.727628 -0.366234 0.196999 14 1 0 1.110222 -1.395382 -0.584614 15 1 0 3.337643 -1.239191 0.331481 16 1 0 3.167001 0.570720 0.487194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367062 1.6563225 1.5526886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4671182661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530355 A.U. after 8 cycles Convg = 0.5763D-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 -0.000005112 -0.000002594 0.000004530 2 6 0.000004730 0.000000345 -0.000003713 3 1 0.000000089 -0.000000002 -0.000001852 4 1 0.000000132 0.000002436 -0.000001240 5 1 -0.000001757 0.000001197 -0.000000514 6 1 0.000003394 -0.000002137 0.000000331 7 6 -0.000004295 -0.000003827 -0.000001118 8 6 -0.000004635 -0.000001219 0.000010220 9 1 -0.000002547 0.000004186 0.000001734 10 1 0.000003732 0.000001580 -0.000003190 11 1 0.000000914 0.000001269 -0.000004001 12 6 0.000009976 -0.000006434 -0.000001073 13 6 -0.000002294 0.000005728 -0.000004569 14 1 -0.000000322 -0.000000937 0.000001170 15 1 0.000000440 -0.000000017 0.000001014 16 1 -0.000002444 0.000000427 0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010220 RMS 0.000003450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008064 RMS 0.000002631 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.52D-08 DEPred=-5.62D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 5.38D-03 DXMaxT set to 2.88D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00215 0.00305 0.01762 0.02302 Eigenvalues --- 0.02650 0.03072 0.03655 0.04019 0.04550 Eigenvalues --- 0.04865 0.05381 0.05412 0.09180 0.09669 Eigenvalues --- 0.12754 0.12965 0.15298 0.15737 0.15908 Eigenvalues --- 0.16001 0.16137 0.16292 0.20411 0.22467 Eigenvalues --- 0.23017 0.23380 0.28494 0.29941 0.34267 Eigenvalues --- 0.37006 0.37166 0.37219 0.37230 0.37235 Eigenvalues --- 0.37244 0.37272 0.37390 0.37537 0.37711 Eigenvalues --- 0.54076 0.56828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.21607469D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97478 0.02183 -0.00097 0.00331 0.00104 Iteration 1 RMS(Cart)= 0.00018456 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93904 0.00000 0.00000 0.00000 0.00000 2.93904 R2 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R3 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R4 2.85323 0.00000 0.00000 0.00000 0.00000 2.85323 R5 2.05076 0.00000 0.00000 0.00001 0.00001 2.05077 R6 2.04963 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85325 -0.00001 0.00001 -0.00003 -0.00002 2.85323 R8 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R9 2.03275 0.00000 0.00000 -0.00001 -0.00001 2.03274 R10 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R11 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 R12 2.48765 0.00001 0.00000 0.00001 0.00001 2.48767 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03275 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03103 0.00000 0.00000 0.00000 0.00001 2.03104 A1 1.89845 0.00000 0.00000 0.00000 0.00000 1.89845 A2 1.89031 0.00000 0.00000 0.00002 0.00002 1.89033 A3 1.96158 -0.00001 0.00000 -0.00004 -0.00003 1.96155 A4 1.88406 0.00000 0.00000 0.00000 0.00000 1.88406 A5 1.91022 0.00000 0.00000 -0.00001 -0.00001 1.91021 A6 1.91751 0.00000 0.00000 0.00002 0.00002 1.91753 A7 1.89034 0.00000 0.00000 0.00000 -0.00001 1.89034 A8 1.89841 0.00000 0.00000 0.00004 0.00003 1.89845 A9 1.96155 -0.00001 0.00000 -0.00002 -0.00002 1.96154 A10 1.88406 0.00000 0.00000 0.00001 0.00001 1.88407 A11 1.91753 0.00000 0.00000 0.00000 0.00000 1.91753 A12 1.91023 0.00000 0.00000 -0.00002 -0.00002 1.91020 A13 2.17165 0.00000 0.00000 -0.00001 -0.00001 2.17164 A14 2.02525 0.00000 0.00001 -0.00003 -0.00002 2.02523 A15 2.08624 0.00001 -0.00001 0.00004 0.00003 2.08627 A16 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A17 2.12666 0.00000 0.00000 -0.00001 -0.00001 2.12666 A18 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A19 2.17167 -0.00001 0.00000 -0.00003 -0.00003 2.17164 A20 2.02521 0.00000 0.00000 0.00001 0.00001 2.02522 A21 2.08626 0.00000 0.00000 0.00002 0.00002 2.08628 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -1.10745 0.00000 -0.00001 0.00009 0.00008 -1.10737 D2 0.93604 0.00000 -0.00002 0.00012 0.00010 0.93614 D3 3.05407 0.00000 -0.00002 0.00011 0.00009 3.05416 D4 3.13225 0.00000 -0.00001 0.00007 0.00006 3.13231 D5 -1.10745 0.00000 -0.00002 0.00010 0.00009 -1.10736 D6 1.01058 0.00000 -0.00002 0.00009 0.00007 1.01065 D7 1.01061 0.00000 -0.00002 0.00006 0.00004 1.01065 D8 3.05410 0.00000 -0.00002 0.00009 0.00007 3.05417 D9 -1.11106 0.00000 -0.00002 0.00007 0.00005 -1.11101 D10 -1.90989 0.00000 -0.00008 0.00005 -0.00003 -1.90992 D11 1.22230 0.00000 -0.00007 0.00005 -0.00002 1.22227 D12 0.20142 0.00000 -0.00008 0.00002 -0.00006 0.20137 D13 -2.94957 0.00000 -0.00008 0.00002 -0.00005 -2.94962 D14 2.26725 0.00000 -0.00008 0.00003 -0.00004 2.26720 D15 -0.88375 0.00000 -0.00007 0.00003 -0.00004 -0.88379 D16 -1.90944 0.00000 -0.00002 -0.00034 -0.00036 -1.90980 D17 1.22269 0.00000 -0.00003 -0.00030 -0.00033 1.22235 D18 2.26766 0.00000 -0.00003 -0.00032 -0.00035 2.26731 D19 -0.88340 0.00000 -0.00003 -0.00029 -0.00032 -0.88371 D20 0.20182 0.00000 -0.00003 -0.00032 -0.00034 0.20147 D21 -2.94924 0.00000 -0.00003 -0.00029 -0.00032 -2.94956 D22 3.12771 0.00000 0.00000 0.00013 0.00013 3.12784 D23 -0.01762 0.00000 -0.00002 -0.00001 -0.00003 -0.01765 D24 -0.00411 0.00000 0.00001 0.00010 0.00010 -0.00401 D25 3.13374 0.00000 -0.00002 -0.00004 -0.00005 3.13369 D26 3.12785 0.00000 0.00002 -0.00003 0.00000 3.12784 D27 -0.01756 0.00000 0.00000 -0.00007 -0.00007 -0.01763 D28 -0.00404 0.00000 0.00002 -0.00003 -0.00001 -0.00405 D29 3.13374 0.00000 0.00000 -0.00007 -0.00007 3.13367 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-2.677160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0852 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5099 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.773 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3067 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.3903 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9485 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.4474 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.8651 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3086 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7711 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.3886 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9485 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8662 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.448 -DE/DX = 0.0 ! ! A13 A(2,7,8) 124.4262 -DE/DX = 0.0 ! ! A14 A(2,7,9) 116.0386 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.533 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8676 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8489 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2832 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.4277 -DE/DX = 0.0 ! ! A20 A(1,12,14) 116.0362 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.534 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8677 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8486 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2833 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -63.4522 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 53.6311 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 174.9852 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 179.4646 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -63.4522 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 57.9019 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 57.9036 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 174.9869 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -63.659 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -109.4288 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 70.0325 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 11.5406 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -168.9981 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 129.9037 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -50.635 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -109.403 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 70.0548 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 129.9273 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -50.6148 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 11.5633 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -168.9788 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.2048 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -1.0095 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2354 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.5504 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.2123 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0062 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2313 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.5501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603368 -3.117953 0.227063 2 6 0 -0.188629 -2.644313 -0.212303 3 1 0 -2.183687 -2.252223 0.527303 4 1 0 -1.493250 -3.763289 1.092586 5 1 0 -0.297932 -2.006649 -1.083587 6 1 0 0.243571 -2.049527 0.585088 7 6 0 0.730335 -3.798530 -0.533245 8 6 0 1.758658 -4.158764 0.205490 9 1 0 0.500236 -4.350873 -1.427154 10 1 0 2.378453 -4.995457 -0.055374 11 1 0 2.026356 -3.629294 1.101680 12 6 0 -2.330688 -3.853967 -0.872470 13 6 0 -3.370990 -3.378849 -1.524363 14 1 0 -1.945731 -4.826236 -1.124647 15 1 0 -3.849792 -3.933400 -2.308888 16 1 0 -3.790319 -2.415423 -1.298269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555270 0.000000 3 H 1.084621 2.163564 0.000000 4 H 1.085225 2.157980 1.754869 0.000000 5 H 2.158000 1.085218 2.492257 3.041430 0.000000 6 H 2.163539 1.084619 2.436392 2.492204 1.754861 7 C 2.547042 1.509873 3.465163 2.754796 2.138002 8 C 3.519512 2.502007 4.390961 3.393854 3.243899 9 H 2.946468 2.205163 3.927807 3.266241 2.500099 10 H 4.411313 3.484596 5.355181 4.222101 4.141646 11 H 3.768463 2.757335 4.466620 3.522167 3.579201 12 C 1.509862 2.547058 2.132265 2.137982 2.754859 13 C 2.502009 3.519726 2.624559 3.243782 3.394245 14 H 2.205122 2.946281 3.067752 2.500144 3.266037 15 H 3.484598 4.411523 3.694082 4.141528 4.222492 16 H 2.757344 3.768805 2.437338 3.579030 3.522776 6 7 8 9 10 6 H 0.000000 7 C 2.132280 0.000000 8 C 2.624588 1.316413 0.000000 9 H 3.067765 1.075686 2.070279 0.000000 10 H 3.694105 2.092196 1.073429 2.413497 0.000000 11 H 2.437387 2.093152 1.074782 3.040512 1.824595 12 C 3.465153 3.080262 4.240005 2.927238 4.913924 13 C 4.391120 4.240203 5.469364 3.992577 6.150402 14 H 3.927639 2.926989 3.992152 2.510027 4.457639 15 H 5.355343 4.914129 6.150414 4.458080 6.708004 16 H 4.466899 4.789005 6.007635 4.708656 6.801111 11 12 13 14 15 11 H 0.000000 12 C 4.788692 0.000000 13 C 6.007509 1.316408 0.000000 14 H 4.708150 1.075682 2.070282 0.000000 15 H 6.800997 2.092196 1.073433 2.413510 0.000000 16 H 6.408350 2.093141 1.074776 3.040505 1.824594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597573 0.747554 -0.497545 2 6 0 -0.597634 0.747648 0.497616 3 1 0 1.162242 1.664055 -0.364964 4 1 0 0.200286 0.742645 -1.507422 5 1 0 -0.200382 0.742929 1.507500 6 1 0 -1.162278 1.664134 0.364838 7 6 0 -1.510711 -0.438482 0.299876 8 6 0 -2.727508 -0.366279 -0.197249 9 1 0 -1.110467 -1.395259 0.585332 10 1 0 -3.337498 -1.239253 -0.331709 11 1 0 -3.166721 0.570601 -0.487949 12 6 0 1.510644 -0.438540 -0.299644 13 6 0 2.727628 -0.366234 0.196999 14 1 0 1.110222 -1.395382 -0.584614 15 1 0 3.337643 -1.239191 0.331481 16 1 0 3.167001 0.570720 0.487194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9367062 1.6563225 1.5526886 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73716 -0.65878 -0.64043 -0.61206 Alpha occ. eigenvalues -- -0.56499 -0.55839 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34622 0.36225 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45087 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58397 0.61657 0.85084 0.89120 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28290 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37780 1.39428 1.41410 1.43201 Alpha virt. eigenvalues -- 1.43666 1.45672 1.63144 1.64854 1.67808 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99121 2.09024 2.35752 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452925 0.249688 0.391613 0.382231 -0.048025 -0.039394 2 C 0.249688 5.452914 -0.039390 -0.048030 0.382231 0.391615 3 H 0.391613 -0.039390 0.496407 -0.022053 -0.000591 -0.002239 4 H 0.382231 -0.048030 -0.022053 0.503036 0.003401 -0.000591 5 H -0.048025 0.382231 -0.000591 0.003401 0.503028 -0.022054 6 H -0.039394 0.391615 -0.002239 -0.000591 -0.022054 0.496402 7 C -0.089717 0.269576 0.003776 -0.000137 -0.046026 -0.050732 8 C 0.000614 -0.081031 -0.000035 0.001360 0.001478 0.001128 9 H -0.000598 -0.038317 -0.000032 0.000241 -0.000703 0.002159 10 H -0.000067 0.002588 0.000001 -0.000012 -0.000060 0.000060 11 H 0.000052 -0.001877 -0.000002 0.000085 0.000056 0.002309 12 C 0.269567 -0.089708 -0.050736 -0.046031 -0.000136 0.003776 13 C -0.081024 0.000615 0.001129 0.001476 0.001359 -0.000035 14 H -0.038322 -0.000600 0.002159 -0.000702 0.000242 -0.000032 15 H 0.002588 -0.000067 0.000060 -0.000060 -0.000012 0.000001 16 H -0.001877 0.000052 0.002309 0.000056 0.000085 -0.000002 7 8 9 10 11 12 1 C -0.089717 0.000614 -0.000598 -0.000067 0.000052 0.269567 2 C 0.269576 -0.081031 -0.038317 0.002588 -0.001877 -0.089708 3 H 0.003776 -0.000035 -0.000032 0.000001 -0.000002 -0.050736 4 H -0.000137 0.001360 0.000241 -0.000012 0.000085 -0.046031 5 H -0.046026 0.001478 -0.000703 -0.000060 0.000056 -0.000136 6 H -0.050732 0.001128 0.002159 0.000060 0.002309 0.003776 7 C 5.292915 0.541303 0.398319 -0.051308 -0.054864 0.000238 8 C 0.541303 5.196572 -0.041785 0.396485 0.399739 0.000114 9 H 0.398319 -0.041785 0.454061 -0.001997 0.002280 0.001725 10 H -0.051308 0.396485 -0.001997 0.466161 -0.021693 0.000002 11 H -0.054864 0.399739 0.002280 -0.021693 0.469889 0.000000 12 C 0.000238 0.000114 0.001725 0.000002 0.000000 5.292903 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541316 14 H 0.001727 0.000110 0.000275 -0.000002 0.000000 0.398316 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051309 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054866 13 14 15 16 1 C -0.081024 -0.038322 0.002588 -0.001877 2 C 0.000615 -0.000600 -0.000067 0.000052 3 H 0.001129 0.002159 0.000060 0.002309 4 H 0.001476 -0.000702 -0.000060 0.000056 5 H 0.001359 0.000242 -0.000012 0.000085 6 H -0.000035 -0.000032 0.000001 -0.000002 7 C 0.000114 0.001727 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000275 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541316 0.398316 -0.051309 -0.054866 13 C 5.196558 -0.041782 0.396485 0.399740 14 H -0.041782 0.454062 -0.001997 0.002280 15 H 0.396485 -0.001997 0.466162 -0.021692 16 H 0.399740 0.002280 -0.021692 0.469888 Mulliken atomic charges: 1 1 C -0.450254 2 C -0.450258 3 H 0.217623 4 H 0.225731 5 H 0.225728 6 H 0.217630 7 C -0.215187 8 C -0.416051 9 H 0.224264 10 H 0.209843 11 H 0.204027 12 C -0.215172 13 C -0.416059 14 H 0.224266 15 H 0.209842 16 H 0.204027 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006900 2 C -0.006900 7 C 0.009076 8 C -0.002181 12 C 0.009094 13 C -0.002190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= -0.0001 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8394 YY= -36.5657 ZZ= -41.5243 XY= 0.0006 XZ= 2.1792 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1371 YY= 2.4108 ZZ= -2.5479 XY= 0.0006 XZ= 2.1792 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= -1.6797 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.4898 XXZ= -0.0042 XZZ= -0.0026 YZZ= 1.2944 YYZ= 0.0006 XYZ= 0.7488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4111 YYYY= -147.2941 ZZZZ= -92.3662 XXXY= 0.0060 XXXZ= 35.2177 YYYX= 0.0011 YYYZ= -0.0023 ZZZX= 2.2388 ZZZY= -0.0010 XXYY= -156.3739 XXZZ= -180.4196 YYZZ= -42.7009 XXYZ= -0.0033 YYXZ= 1.9377 ZZXY= 0.0006 N-N= 2.164671182661D+02 E-N=-9.711212845358D+02 KE= 2.312815292709D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|LEB09|29-Jan-2013|0||# opt hf/3 -21g geom=connectivity||gauche 2 opt||0,1|C,-1.6033679985,-3.117953461 ,0.2270631357|C,-0.1886285273,-2.6443127385,-0.2123029874|H,-2.1836870 008,-2.2522234616,0.5273029438|H,-1.4932501562,-3.7632887874,1.0925857 998|H,-0.2979323448,-2.0066488897,-1.0835867082|H,0.2435710026,-2.0495 270013,0.5850877495|C,0.7303354474,-3.7985304083,-0.5332445688|C,1.758 6575082,-4.1587642636,0.2054897294|H,0.5002359251,-4.3508725705,-1.427 1535897|H,2.3784528233,-4.995456731,-0.0553740326|H,2.0263555705,-3.62 92944068,1.1016797124|C,-2.3306880489,-3.8539670996,-0.8724698408|C,-3 .37099019,-3.3788486707,-1.524363365|H,-1.9457309811,-4.8262359917,-1. 1246472171|H,-3.8497917313,-3.9334000582,-2.308888405|H,-3.7903194283, -2.4154230802,-1.298269186||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6915304|RMSD=5.763e-009|RMSF=3.450e-006|Dipole=-0.0040638,0.0401327,0 .0301936|Quadrupole=-0.8676687,0.6589131,0.2087556,-1.3120974,1.386481 8,1.330902|PG=C01 [X(C6H10)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 16:24:50 2013.