Entering Link 1 = C:\G09W\l1.exe PID= 2012. 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 31-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\hxdn_anti.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; --------- hxdn anti --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.37781 1.67797 0.04178 H -0.98362 0.86305 -0.52867 H -1.01165 2.60153 -0.35555 C -0.93409 1.53893 1.5099 H -1.32828 2.35385 2.08035 H -1.30025 0.61537 1.90723 C 0.60398 1.55624 1.58514 C 1.24186 0.87862 2.57028 H 1.16899 2.10327 0.85959 H 2.31052 0.89065 2.62256 H 0.67685 0.33158 3.29582 C -2.91588 1.66066 -0.03346 C -3.5738 0.48534 -0.18285 H -3.46507 2.57662 0.03221 H -4.64245 0.47331 -0.23512 H -3.0246 -0.43062 -0.24852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 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(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,8,11) 0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 -1.377813 1.677971 0.041779 2 1 0 -0.983623 0.863048 -0.528671 3 1 0 -1.011653 2.601527 -0.355551 4 6 0 -0.934086 1.538929 1.509898 5 1 0 -1.328277 2.353852 2.080348 6 1 0 -1.300246 0.615373 1.907228 7 6 0 0.603977 1.556235 1.585136 8 6 0 1.241864 0.878622 2.570279 9 1 0 1.168988 2.103271 0.859592 10 1 0 2.310519 0.890648 2.622557 11 1 0 0.676854 0.331584 3.295823 12 6 0 -2.915877 1.660664 -0.033459 13 6 0 -3.573797 0.485338 -0.182846 14 1 0 -3.465070 2.576620 0.032213 15 1 0 -4.642452 0.473313 -0.235121 16 1 0 -3.024604 -0.430617 -0.248519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 C 3.727598 3.815302 4.075197 2.509019 3.003658 9 H 2.708485 2.845902 2.545589 2.272510 2.790944 10 H 4.569911 4.558768 4.778395 3.490808 3.959266 11 H 4.077159 4.203141 4.619116 2.691159 3.096368 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 2.640315 3.327561 3.308098 3.695370 14 H 2.272510 3.067328 2.483995 3.109057 2.968226 15 H 3.490808 3.691219 4.210285 4.234690 4.458877 16 H 2.691159 2.432624 3.641061 3.367701 4.006797 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691219 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912915 13 C 3.091012 4.661157 5.561023 5.118436 6.531442 14 H 3.471114 4.473243 5.610723 4.731078 6.550558 15 H 3.972427 5.657833 6.531441 6.134165 7.528897 16 H 2.952076 4.525095 5.278493 5.023416 6.200996 11 12 13 14 15 11 H 0.000000 12 C 5.075263 0.000000 13 C 5.494800 1.355200 0.000000 14 H 5.731219 1.070000 2.105120 0.000000 15 H 6.386131 2.105120 1.070000 2.425200 0.000000 16 H 5.181130 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611606 -0.706972 -0.317274 2 1 0 0.567269 -0.419454 -1.346967 3 1 0 0.464771 -1.763681 -0.235385 4 6 0 -0.490892 0.026913 0.468545 5 1 0 -0.446555 -0.260605 1.498238 6 1 0 -0.344057 1.083622 0.386655 7 6 0 -1.868534 -0.346263 -0.109764 8 6 0 -2.890595 0.541812 -0.052489 9 1 0 -2.018758 -1.306729 -0.556797 10 1 0 -3.847789 0.282527 -0.454300 11 1 0 -2.740372 1.502279 0.394542 12 6 0 1.989248 -0.333796 0.261035 13 6 0 2.664257 0.733299 -0.231143 14 1 0 2.413487 -0.917037 1.051446 15 1 0 3.621449 0.992584 0.170670 16 1 0 2.240018 1.316540 -1.021555 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841491 1.4586866 1.3853682 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 212.7185237196 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) = -231.681659117 A.U. after 12 cycles Convg = 0.3926D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457923 0.392051 0.387316 0.232141 -0.047074 -0.043245 2 H 0.392051 0.480946 -0.022526 -0.045451 0.003128 -0.001105 3 H 0.387316 -0.022526 0.502607 -0.047204 -0.001351 0.003102 4 C 0.232141 -0.045451 -0.047204 5.460598 0.384160 0.389826 5 H -0.047074 0.003128 -0.001351 0.384160 0.496566 -0.021206 6 H -0.043245 -0.001105 0.003102 0.389826 -0.021206 0.478562 7 C -0.080282 0.000229 -0.000935 0.265628 -0.046733 -0.044287 8 C 0.002976 0.000154 0.000056 -0.083557 -0.001319 -0.000200 9 H -0.002087 0.000551 0.001786 -0.032535 0.001131 0.001706 10 H -0.000072 -0.000003 0.000001 0.002622 -0.000060 0.000064 11 H 0.000020 0.000008 0.000001 -0.001490 0.000265 0.001569 12 C 0.283508 -0.043122 -0.042491 -0.089877 0.000069 -0.000557 13 C -0.091023 -0.000174 0.002642 -0.000113 0.000352 0.002509 14 H -0.030872 0.001566 -0.001246 0.001058 0.000381 0.000080 15 H 0.002508 0.000046 -0.000053 -0.000052 -0.000002 -0.000016 16 H -0.001889 0.001504 0.000056 0.000276 0.000004 0.000353 7 8 9 10 11 12 1 C -0.080282 0.002976 -0.002087 -0.000072 0.000020 0.283508 2 H 0.000229 0.000154 0.000551 -0.000003 0.000008 -0.043122 3 H -0.000935 0.000056 0.001786 0.000001 0.000001 -0.042491 4 C 0.265628 -0.083557 -0.032535 0.002622 -0.001490 -0.089877 5 H -0.046733 -0.001319 0.001131 -0.000060 0.000265 0.000069 6 H -0.044287 -0.000200 0.001706 0.000064 0.001569 -0.000557 7 C 5.296269 0.538818 0.397852 -0.051075 -0.054072 0.005152 8 C 0.538818 5.214032 -0.038811 0.393769 0.400202 -0.000083 9 H 0.397852 -0.038811 0.447372 -0.001310 0.001982 -0.000005 10 H -0.051075 0.393769 -0.001310 0.465504 -0.018981 0.000000 11 H -0.054072 0.400202 0.001982 -0.018981 0.462621 -0.000001 12 C 0.005152 -0.000083 -0.000005 0.000000 -0.000001 5.291941 13 C -0.000016 -0.000001 0.000000 0.000000 0.000000 0.527474 14 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.399552 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.050365 16 H -0.000009 0.000000 0.000000 0.000000 0.000000 -0.054204 13 14 15 16 1 C -0.091023 -0.030872 0.002508 -0.001889 2 H -0.000174 0.001566 0.000046 0.001504 3 H 0.002642 -0.001246 -0.000053 0.000056 4 C -0.000113 0.001058 -0.000052 0.000276 5 H 0.000352 0.000381 -0.000002 0.000004 6 H 0.002509 0.000080 -0.000016 0.000353 7 C -0.000016 -0.000039 0.000001 -0.000009 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.527474 0.399552 -0.050365 -0.054204 13 C 5.223814 -0.039437 0.394131 0.400233 14 H -0.039437 0.444393 -0.001320 0.001972 15 H 0.394131 -0.001320 0.462772 -0.018842 16 H 0.400233 0.001972 -0.018842 0.462560 Mulliken atomic charges: 1 1 C -0.461900 2 H 0.232199 3 H 0.218239 4 C -0.436031 5 H 0.231689 6 H 0.232845 7 C -0.226500 8 C -0.426037 9 H 0.222369 10 H 0.209543 11 H 0.207875 12 C -0.226991 13 C -0.420391 14 H 0.223911 15 H 0.211194 16 H 0.207986 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011462 4 C 0.028503 7 C -0.004132 8 C -0.008619 12 C -0.003080 13 C -0.001211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1107 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2877 XXXZ= 38.3796 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0820 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185237196D+02 E-N=-9.635235421733D+02 KE= 2.311249775137D+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 -0.031031294 0.003918500 0.011276317 2 1 0.003703652 -0.005953531 -0.005786842 3 1 0.005560822 0.007832895 -0.004922668 4 6 0.028830381 0.006877904 -0.018112338 5 1 -0.005258733 0.007595651 0.006234082 6 1 -0.003608874 -0.005908107 0.004597783 7 6 0.005783160 -0.033217230 0.049876946 8 6 -0.017962882 0.028766131 -0.042623248 9 1 -0.001645904 0.003397634 -0.003074976 10 1 0.001975664 -0.002802555 0.004716258 11 1 0.002920031 -0.002845953 0.003274822 12 6 -0.005766012 -0.052365500 -0.012118142 13 6 0.019735399 0.050509258 0.006245266 14 1 0.001459387 0.003985459 0.001646914 15 1 -0.002000021 -0.005504859 0.000556641 16 1 -0.002694780 -0.004285698 -0.001786814 ------------------------------------------------------------------- Cartesian Forces: Max 0.052365500 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168874 RMS 0.008919749 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 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.41967105D-02 EMin= 2.36824167D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276585 RMS(Int)= 0.00149455 Iteration 2 RMS(Cart)= 0.00205173 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R2 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R3 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R4 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R5 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R6 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R7 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R8 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R9 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R10 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R11 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R12 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R13 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R14 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R15 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 A1 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A2 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A3 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A4 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A5 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A6 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A7 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A8 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A9 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A10 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A11 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A12 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A13 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A14 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A15 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A16 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A17 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A18 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A19 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A20 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A21 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A22 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A23 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A24 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 D1 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D2 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D3 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D4 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D5 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D6 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D7 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D8 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D9 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D10 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D11 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D12 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D13 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D14 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D15 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D16 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D17 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D18 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D19 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D20 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D21 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D22 -3.14159 0.00039 0.00000 0.01023 0.01025 -3.13134 D23 0.00000 0.00049 0.00000 0.01264 0.01266 0.01267 D24 0.00000 0.00030 0.00000 0.00680 0.00678 0.00678 D25 -3.14159 0.00040 0.00000 0.00921 0.00919 -3.13240 D26 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D27 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D28 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D29 -3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13325 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.166016 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393055 1.642921 0.040798 2 1 0 -0.990589 0.816254 -0.530182 3 1 0 -1.014864 2.566850 -0.382492 4 6 0 -0.915735 1.537946 1.515483 5 1 0 -1.329139 2.366108 2.081821 6 1 0 -1.291236 0.616683 1.938397 7 6 0 0.604236 1.554441 1.640027 8 6 0 1.268172 0.900539 2.566698 9 1 0 1.143987 2.142539 0.921432 10 1 0 2.338606 0.947008 2.624009 11 1 0 0.754700 0.298950 3.291679 12 6 0 -2.911466 1.619882 -0.056104 13 6 0 -3.604447 0.514663 -0.213185 14 1 0 -3.425156 2.557711 0.041930 15 1 0 -4.676854 0.526996 -0.238753 16 1 0 -3.112456 -0.433112 -0.320871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082300 0.000000 3 H 1.084365 1.756982 0.000000 4 C 1.553560 2.170527 2.161198 0.000000 5 H 2.166301 3.056014 2.492368 1.085124 0.000000 6 H 2.159725 2.494815 3.044020 1.081011 1.755703 7 C 2.560182 2.792524 2.781553 1.525154 2.142877 8 C 3.743452 3.834028 4.084919 2.506150 3.021427 9 H 2.731614 2.902176 2.557517 2.227303 2.740955 10 H 4.591575 4.587979 4.786303 3.488376 3.969907 11 H 4.121569 4.233233 4.666289 2.735020 3.174788 12 C 1.521674 2.135494 2.144848 2.541563 2.762487 13 C 2.495542 2.650226 3.308485 3.356274 3.724504 14 H 2.228515 3.047475 2.447391 3.083581 2.931067 15 H 3.479479 3.709063 4.194262 4.271462 4.469295 16 H 2.719753 2.471245 3.661074 3.476040 4.097411 6 7 8 9 10 6 H 0.000000 7 C 2.135703 0.000000 8 C 2.650642 1.314199 0.000000 9 H 3.048404 1.074043 2.065160 0.000000 10 H 3.708764 2.084523 1.072974 2.398995 0.000000 11 H 2.473495 2.080109 1.072921 3.027943 1.836987 12 C 2.758548 3.904011 4.986574 4.204217 5.932876 13 C 3.160801 4.714716 5.623083 5.146354 6.599733 14 H 3.452216 4.449322 5.581039 4.671505 6.517856 15 H 4.026219 5.698716 6.584332 6.151276 7.588708 16 H 3.085969 4.648579 5.413556 5.127826 6.347529 11 12 13 14 15 11 H 0.000000 12 C 5.137440 0.000000 13 C 5.597568 1.313928 0.000000 14 H 5.756220 1.073784 2.066706 0.000000 15 H 6.482109 2.084312 1.072782 2.401944 0.000000 16 H 5.342408 2.079731 1.073279 3.028932 1.837360 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 0.627793 -0.678454 -0.324589 2 1 0 0.583648 -0.385407 -1.365525 3 1 0 0.481432 -1.751245 -0.265060 4 6 0 -0.512048 0.024743 0.462702 5 1 0 -0.456148 -0.269052 1.505800 6 1 0 -0.367917 1.094452 0.403272 7 6 0 -1.895134 -0.317649 -0.081297 8 6 0 -2.910843 0.516230 -0.071168 9 1 0 -2.026471 -1.302650 -0.488842 10 1 0 -3.870873 0.231070 -0.456264 11 1 0 -2.805111 1.508813 0.322226 12 6 0 1.996066 -0.317200 0.234712 13 6 0 2.707760 0.695404 -0.206346 14 1 0 2.367156 -0.910560 1.049100 15 1 0 3.652142 0.948410 0.235234 16 1 0 2.360581 1.297726 -1.024027 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416310 1.4293756 1.3651042 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 213.0360075179 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) = -231.689340162 A.U. after 11 cycles Convg = 0.8660D-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 -0.005323922 0.001702081 0.001539874 2 1 0.002309859 -0.000457062 0.000198965 3 1 0.001043952 -0.000338245 -0.001360649 4 6 0.006664912 0.000576374 -0.003689574 5 1 -0.001266328 0.000458251 -0.000087208 6 1 -0.002468385 0.000028141 0.001781374 7 6 -0.006619487 -0.000176197 -0.001435717 8 6 0.000294855 -0.000176359 -0.001545188 9 1 -0.000662804 0.002634377 -0.001269842 10 1 0.000002173 -0.001099914 0.001904504 11 1 0.002006242 -0.001572357 0.002008108 12 6 0.006374571 0.000105808 0.002227714 13 6 -0.001006830 0.000881190 -0.000667522 14 1 0.000935169 0.002091540 0.001437556 15 1 -0.000238765 -0.002328450 -0.000756871 16 1 -0.002045210 -0.002329175 -0.000285524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006664912 RMS 0.002306612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116604 RMS 0.001810477 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= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616209D-03 EMin= 2.34265166D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123462 RMS(Int)= 0.00299172 Iteration 2 RMS(Cart)= 0.00417540 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R2 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R3 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R4 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R5 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R6 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R7 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R8 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R9 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R10 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R11 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R12 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R13 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R14 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R15 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 A1 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A2 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A3 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A4 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A5 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A6 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A7 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A8 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A9 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A10 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A11 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A12 1.90017 0.00194 -0.00064 0.02048 0.01982 1.91999 A13 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A14 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A15 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A16 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A17 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A18 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A19 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A20 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A21 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A22 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A23 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A24 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 D1 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D2 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D3 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D4 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D5 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D6 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D7 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D8 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D9 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D10 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D11 -2.65770 -0.00089 -0.00244 -0.13082 -0.13332 -2.79101 D12 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D13 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D14 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D15 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D16 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D17 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D18 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D19 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D20 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D21 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D22 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D23 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D24 0.00678 0.00015 0.00042 0.00209 0.00246 0.00924 D25 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 D26 3.09831 0.00048 -0.00266 0.02327 0.02066 3.11898 D27 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D28 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D29 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.250474 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385280 1.576980 0.066174 2 1 0 -0.985877 0.703230 -0.438101 3 1 0 -0.978969 2.456786 -0.425142 4 6 0 -0.917856 1.574534 1.543142 5 1 0 -1.337497 2.444266 2.043520 6 1 0 -1.313694 0.692846 2.034588 7 6 0 0.591015 1.603431 1.667289 8 6 0 1.285850 0.893911 2.529097 9 1 0 1.100422 2.275084 0.996506 10 1 0 2.354667 0.969175 2.592175 11 1 0 0.816017 0.207636 3.210313 12 6 0 -2.894508 1.587574 -0.027447 13 6 0 -3.630067 0.522605 -0.262550 14 1 0 -3.368304 2.541035 0.130540 15 1 0 -4.701710 0.569666 -0.301069 16 1 0 -3.189505 -0.442380 -0.438348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085013 0.000000 3 H 1.086526 1.753618 0.000000 4 C 1.549170 2.165437 2.157834 0.000000 5 H 2.159714 3.051767 2.494592 1.087617 0.000000 6 H 2.159045 2.494346 3.045291 1.084242 1.751605 7 C 2.543623 2.780219 2.751606 1.514246 2.137221 8 C 3.696960 3.741840 4.037265 2.508321 3.085666 9 H 2.744373 2.980179 2.525463 2.205228 2.658630 10 H 4.553824 4.518023 4.736065 3.489461 4.013601 11 H 4.075098 4.099190 4.636506 2.766620 3.316858 12 C 1.512166 2.143262 2.140790 2.524692 2.728939 13 C 2.501766 2.656159 3.285698 3.423911 3.777117 14 H 2.205885 3.062162 2.454548 2.989025 2.791601 15 H 3.485434 3.720756 4.175574 4.327635 4.508786 16 H 2.754557 2.483626 3.645793 3.626932 4.233477 6 7 8 9 10 6 H 0.000000 7 C 2.142893 0.000000 8 C 2.653789 1.314887 0.000000 9 H 3.067418 1.077295 2.071439 0.000000 10 H 3.720771 2.090015 1.073319 2.413439 0.000000 11 H 2.480610 2.092795 1.075068 3.042396 1.824686 12 C 2.747999 3.875726 4.948988 4.180983 5.899040 13 C 3.266712 4.765501 5.665457 5.199416 6.645744 14 H 3.355983 4.349358 5.488829 4.559621 6.425169 15 H 4.116931 5.740735 6.630675 6.185215 7.636945 16 H 3.304969 4.786584 5.533553 5.277016 6.474134 11 12 13 14 15 11 H 0.000000 12 C 5.114227 0.000000 13 C 5.650455 1.315477 0.000000 14 H 5.695463 1.076350 2.072944 0.000000 15 H 6.550281 2.092125 1.073367 2.418791 0.000000 16 H 5.457056 2.092027 1.075265 3.042427 1.824786 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 0.607480 -0.592576 -0.392141 2 1 0 0.542357 -0.148115 -1.379799 3 1 0 0.461631 -1.663713 -0.501378 4 6 0 -0.525775 -0.027082 0.499978 5 1 0 -0.440977 -0.465449 1.491722 6 1 0 -0.389025 1.043486 0.603727 7 6 0 -1.900189 -0.321653 -0.063185 8 6 0 -2.900919 0.531053 -0.082129 9 1 0 -2.039261 -1.315302 -0.455468 10 1 0 -3.864393 0.263718 -0.472339 11 1 0 -2.800826 1.533533 0.293086 12 6 0 1.965642 -0.318431 0.213569 13 6 0 2.762527 0.657538 -0.164501 14 1 0 2.262772 -0.971660 1.015776 15 1 0 3.711605 0.830499 0.306086 16 1 0 2.503514 1.319913 -0.970955 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736402 1.4172055 1.3646394 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 213.1136097252 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) = -231.691186204 A.U. after 11 cycles Convg = 0.5736D-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 -0.000091697 -0.000804055 -0.000857219 2 1 -0.000180355 0.000279339 0.000833258 3 1 -0.000385243 -0.000535055 -0.000564193 4 6 0.001107855 -0.000767944 0.000839851 5 1 0.000226307 0.000122894 -0.000468475 6 1 -0.000037022 0.000837171 0.000481317 7 6 -0.002480125 0.001747048 -0.000902065 8 6 0.000871110 -0.001781896 0.000463633 9 1 -0.000060721 0.000655622 0.000795238 10 1 0.000112492 -0.000260728 -0.000210376 11 1 0.000078143 0.000308987 -0.000143505 12 6 0.001627933 0.000861685 -0.000797500 13 6 -0.000539335 -0.000744737 -0.001344130 14 1 -0.000129425 -0.000177468 0.001287118 15 1 -0.000017230 0.000021192 0.000286708 16 1 -0.000102686 0.000237945 0.000300340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480125 RMS 0.000800972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568479 RMS 0.000469209 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22185594D-03 EMin= 1.39883415D-03 Quartic linear search produced a step of 0.77855. Iteration 1 RMS(Cart)= 0.11164435 RMS(Int)= 0.02917023 Iteration 2 RMS(Cart)= 0.04356246 RMS(Int)= 0.00087283 Iteration 3 RMS(Cart)= 0.00124368 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R2 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R3 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R4 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R5 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R6 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R7 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R8 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R9 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R10 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R11 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R12 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R13 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R14 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R15 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 A1 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A2 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A3 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A4 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A5 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A6 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A7 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A8 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A9 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A10 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A11 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A12 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A13 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A14 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A15 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A16 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A17 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A18 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A19 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A20 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A21 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A22 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A23 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A24 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 D1 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D2 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D3 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D4 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D5 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D6 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D7 -0.99942 0.00010 0.02155 0.00623 0.02777 -0.97166 D8 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D9 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D10 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D11 -2.79101 -0.00065 -0.10379 -0.12981 -0.23361 -3.02462 D12 2.43795 -0.00047 -0.11570 -0.09025 -0.20594 2.23201 D13 -0.72308 -0.00078 -0.10383 -0.13242 -0.23624 -0.95932 D14 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D15 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13792 D16 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D17 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D18 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D19 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D20 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D21 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D22 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D23 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D24 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D25 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D26 3.11898 -0.00040 0.01609 -0.04119 -0.02510 3.09388 D27 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D28 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D29 3.12645 0.00038 -0.00529 0.03298 0.02768 -3.12905 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.378913 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372605 1.487495 0.114710 2 1 0 -0.990750 0.545383 -0.264052 3 1 0 -0.930435 2.281614 -0.481402 4 6 0 -0.926771 1.663357 1.588798 5 1 0 -1.342614 2.593364 1.972051 6 1 0 -1.345519 0.857671 2.182198 7 6 0 0.572621 1.697383 1.722981 8 6 0 1.289795 0.863703 2.446727 9 1 0 1.064229 2.475596 1.161281 10 1 0 2.359441 0.935820 2.505670 11 1 0 0.844501 0.063766 3.010572 12 6 0 -2.872703 1.541336 -0.006307 13 6 0 -3.639833 0.522751 -0.333232 14 1 0 -3.319633 2.489381 0.243953 15 1 0 -4.710213 0.600553 -0.364710 16 1 0 -3.234807 -0.442793 -0.578551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084827 0.000000 3 H 1.086962 1.750821 0.000000 4 C 1.550043 2.164951 2.160552 0.000000 5 H 2.161842 3.052571 2.507291 1.088449 0.000000 6 H 2.161462 2.491490 3.048716 1.084713 1.748371 7 C 2.532685 2.778405 2.731264 1.505768 2.129070 8 C 3.593855 3.556759 3.938760 2.507718 3.185376 9 H 2.830161 3.159151 2.591277 2.192392 2.542461 10 H 4.466453 4.364353 4.642956 3.488431 4.091138 11 H 3.915173 3.784609 4.501459 2.778045 3.501552 12 C 1.505934 2.144785 2.132166 2.519107 2.713269 13 C 2.504338 2.650084 3.233635 3.515095 3.857328 14 H 2.193490 3.075856 2.505509 2.866481 2.627877 15 H 3.486566 3.721234 4.138394 4.388643 4.557682 16 H 2.770275 2.472084 3.569589 3.802671 4.393656 6 7 8 9 10 6 H 0.000000 7 C 2.143655 0.000000 8 C 2.648564 1.316499 0.000000 9 H 3.076823 1.078333 2.073995 0.000000 10 H 3.719875 2.094113 1.073694 2.419890 0.000000 11 H 2.472383 2.097741 1.075224 3.047144 1.819463 12 C 2.754857 3.858114 4.878827 4.211358 5.835410 13 C 3.421028 4.832447 5.669714 5.308048 6.649908 14 H 3.211915 4.238446 5.361144 4.478830 6.307202 15 H 4.227767 5.785311 6.631254 6.260081 7.637506 16 H 3.589199 4.936995 5.597434 5.479574 6.535183 11 12 13 14 15 11 H 0.000000 12 C 5.010227 0.000000 13 C 5.612571 1.316391 0.000000 14 H 5.556780 1.077574 2.074440 0.000000 15 H 6.521926 2.095225 1.073665 2.423191 0.000000 16 H 5.457029 2.096510 1.075409 3.046531 1.819649 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 0.572753 -0.386127 -0.517702 2 1 0 0.477440 0.391408 -1.268171 3 1 0 0.437432 -1.341113 -1.018879 4 6 0 -0.547473 -0.214919 0.539848 5 1 0 -0.424143 -0.976769 1.307373 6 1 0 -0.430567 0.748525 1.024320 7 6 0 -1.919301 -0.340197 -0.068206 8 6 0 -2.852833 0.587471 -0.034729 9 1 0 -2.113637 -1.275225 -0.568965 10 1 0 -3.816033 0.442597 -0.486475 11 1 0 -2.698656 1.540043 0.439552 12 6 0 1.933975 -0.342009 0.124922 13 6 0 2.816781 0.619740 -0.044124 14 1 0 2.148587 -1.152722 0.801569 15 1 0 3.759023 0.627382 0.470540 16 1 0 2.637144 1.452118 -0.700921 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266525 1.4145446 1.3726440 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 213.2679442124 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) = -231.692404603 A.U. after 13 cycles Convg = 0.4537D-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 0.002280020 -0.000081157 -0.002307647 2 1 -0.000830863 0.000275962 0.000625811 3 1 0.000183057 0.000099397 0.000058007 4 6 -0.002567466 -0.000223307 0.002603635 5 1 0.000261279 -0.000213544 -0.000900621 6 1 0.000928549 0.000039063 -0.000353693 7 6 0.002133326 0.000372790 -0.000612288 8 6 0.000296426 -0.001395743 -0.000318627 9 1 0.000159312 -0.000293084 0.001151994 10 1 -0.000131729 0.000671702 -0.000666222 11 1 -0.001020472 0.001083072 -0.000079624 12 6 -0.002019124 -0.000893985 0.001973921 13 6 -0.000429939 -0.001136318 -0.000090545 14 1 -0.000313027 -0.000358859 -0.000760987 15 1 0.000218747 0.001191521 -0.000491037 16 1 0.000851903 0.000862490 0.000167922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603635 RMS 0.001051910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608673 RMS 0.000638377 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98476249D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10397 -0.10397 Iteration 1 RMS(Cart)= 0.06085708 RMS(Int)= 0.00133814 Iteration 2 RMS(Cart)= 0.00199242 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R2 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R3 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R4 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R5 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R6 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R7 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R8 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R9 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R10 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R11 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R12 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R13 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R14 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R15 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 A1 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A2 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A3 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A4 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A5 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A6 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A7 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A8 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A9 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A10 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A11 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A12 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A13 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A14 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A15 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A16 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A17 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A18 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A19 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A20 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A21 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A22 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A23 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A24 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 D1 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D2 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D3 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D4 1.13397 -0.00006 0.00233 0.00165 0.00398 1.13795 D5 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D6 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D7 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D8 1.06116 0.00009 0.00222 0.00274 0.00497 1.06613 D9 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D10 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D11 -3.02462 0.00021 -0.02429 -0.00964 -0.03389 -3.05851 D12 2.23201 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D13 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D14 -1.95394 -0.00033 -0.02154 -0.06642 -0.08800 -2.04194 D15 1.13792 0.00040 -0.02469 -0.00200 -0.02665 1.11126 D16 -2.11468 0.00016 0.03141 0.09337 0.12476 -1.98992 D17 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D18 2.06444 0.00045 0.03177 0.09535 0.12713 2.19157 D19 -1.08558 0.00046 0.02918 0.09725 0.12643 -0.95914 D20 0.01011 -0.00006 0.03206 0.08644 0.11850 0.12861 D21 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D22 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13685 D23 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D24 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D25 -3.12483 -0.00059 0.00094 -0.02471 -0.02376 3.13460 D26 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D27 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D28 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D29 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11922 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.177839 0.001800 NO RMS Displacement 0.060914 0.001200 NO Predicted change in Energy=-2.310627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374443 1.461334 0.149895 2 1 0 -1.003772 0.496401 -0.175663 3 1 0 -0.921458 2.218578 -0.485361 4 6 0 -0.928335 1.705579 1.615737 5 1 0 -1.336226 2.656441 1.951263 6 1 0 -1.347958 0.930007 2.246169 7 6 0 0.573362 1.730251 1.740904 8 6 0 1.290400 0.842872 2.395717 9 1 0 1.065577 2.545565 1.237040 10 1 0 2.360739 0.906197 2.449457 11 1 0 0.837889 0.018869 2.916464 12 6 0 -2.875926 1.518114 0.021256 13 6 0 -3.638827 0.512686 -0.350115 14 1 0 -3.323111 2.471546 0.248191 15 1 0 -4.704539 0.609569 -0.435912 16 1 0 -3.228667 -0.447629 -0.604355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083735 0.000000 3 H 1.087273 1.751736 0.000000 4 C 1.551567 2.162618 2.162828 0.000000 5 H 2.162098 3.049609 2.510157 1.087700 0.000000 6 H 2.162724 2.484301 3.050176 1.083993 1.751480 7 C 2.529342 2.771817 2.725657 1.507106 2.132746 8 C 3.539435 3.463418 3.884004 2.505078 3.222691 9 H 2.882905 3.236821 2.649886 2.196514 2.508200 10 H 4.421283 4.287088 4.594379 3.485987 4.120571 11 H 3.824790 3.630565 4.416608 2.767024 3.551784 12 C 1.508053 2.141876 2.137114 2.524010 2.718711 13 C 2.505470 2.640874 3.211301 3.554481 3.897948 14 H 2.197156 3.075740 2.523891 2.862139 2.623423 15 H 3.486862 3.711631 4.111332 4.435112 4.608017 16 H 2.766077 2.454613 3.527893 3.854431 4.443846 6 7 8 9 10 6 H 0.000000 7 C 2.141764 0.000000 8 C 2.644029 1.315433 0.000000 9 H 3.074658 1.077447 2.071772 0.000000 10 H 3.714341 2.091848 1.073557 2.415558 0.000000 11 H 2.461177 2.093022 1.074674 3.042449 1.823327 12 C 2.762390 3.860023 4.842756 4.250793 5.804590 13 C 3.487539 4.857712 5.652070 5.364987 6.632288 14 H 3.204604 4.237949 5.343119 4.499321 6.293015 15 H 4.308466 5.818135 6.634142 6.311980 7.637506 16 H 3.682450 4.969791 5.575642 5.548917 6.511534 11 12 13 14 15 11 H 0.000000 12 C 4.941901 0.000000 13 C 5.563756 1.315606 0.000000 14 H 5.518081 1.077268 2.072384 0.000000 15 H 6.504295 2.092434 1.073540 2.417291 0.000000 16 H 5.399135 2.092835 1.074743 3.042586 1.823249 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 0.556571 -0.282686 -0.545131 2 1 0 0.450226 0.624396 -1.128547 3 1 0 0.425273 -1.124758 -1.220289 4 6 0 -0.560367 -0.325129 0.530978 5 1 0 -0.425586 -1.216563 1.139478 6 1 0 -0.454690 0.534127 1.183321 7 6 0 -1.931479 -0.345572 -0.094325 8 6 0 -2.821501 0.617662 0.007686 9 1 0 -2.164418 -1.227268 -0.668122 10 1 0 -3.784261 0.552872 -0.462866 11 1 0 -2.630856 1.509951 0.575487 12 6 0 1.924270 -0.343387 0.087275 13 6 0 2.830555 0.607538 0.015115 14 1 0 2.145989 -1.252083 0.621708 15 1 0 3.795215 0.509185 0.475817 16 1 0 2.654807 1.519591 -0.525575 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202692 1.4192851 1.3757240 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 213.3088624893 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) = -231.692532103 A.U. after 13 cycles Convg = 0.2240D-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 0.000444375 -0.000726016 0.000906972 2 1 -0.000123780 -0.000028688 0.000048776 3 1 -0.000606122 0.000048556 0.000141964 4 6 -0.000809387 0.000125933 0.000971148 5 1 0.000204945 -0.000398191 -0.000242989 6 1 0.000279165 -0.000092560 -0.000244107 7 6 0.000649134 0.001454831 -0.000273049 8 6 0.000496619 -0.000621115 0.001164918 9 1 0.000041513 -0.000422327 -0.000198219 10 1 -0.000076768 -0.000020409 -0.000457871 11 1 -0.000278723 -0.000005899 -0.000255961 12 6 0.000067471 0.001739708 -0.002759910 13 6 -0.000310895 -0.000680091 -0.001234738 14 1 -0.000190738 -0.000423816 0.000920927 15 1 0.000037345 0.000077552 0.000841034 16 1 0.000175847 -0.000027469 0.000671105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002759910 RMS 0.000709295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292034 RMS 0.000396072 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.27D-04 DEPred=-2.31D-04 R= 5.52D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41721010D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32740 -0.01470 Iteration 1 RMS(Cart)= 0.01362523 RMS(Int)= 0.00010218 Iteration 2 RMS(Cart)= 0.00013518 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R2 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R3 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R4 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R5 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R6 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R7 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R8 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R9 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R10 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R11 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R12 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R13 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R14 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R15 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 A1 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A2 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A3 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A4 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A5 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A6 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A7 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A8 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A9 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A10 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A11 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A12 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A13 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A14 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A15 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A16 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A17 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A18 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A19 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A20 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A21 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A22 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A23 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A24 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 D1 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D2 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D3 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D4 1.13795 -0.00015 -0.00092 -0.00240 -0.00332 1.13463 D5 -3.10452 0.00001 -0.00348 0.00322 -0.00025 -3.10477 D6 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D7 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D8 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D9 -3.08402 0.00005 0.00158 -0.00414 -0.00257 -3.08659 D10 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D11 -3.05851 -0.00022 0.00716 -0.01063 -0.00349 -3.06200 D12 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16414 D13 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D14 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D15 1.11126 -0.00039 0.00484 -0.00911 -0.00429 1.10698 D16 -1.98992 0.00007 -0.03457 0.01644 -0.01813 -2.00805 D17 1.14255 -0.00020 -0.03472 0.00628 -0.02844 1.11411 D18 2.19157 0.00015 -0.03526 0.01797 -0.01729 2.17429 D19 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D20 0.12861 -0.00003 -0.03252 0.01158 -0.02095 0.10767 D21 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D22 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D23 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D24 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D25 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D26 -3.12982 -0.00108 -0.01897 -0.00747 -0.02641 3.12695 D27 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D28 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D29 3.11922 0.00096 0.01133 0.01617 0.02748 -3.13649 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.036258 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.169835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373445 1.472464 0.144914 2 1 0 -0.999243 0.511870 -0.188848 3 1 0 -0.922733 2.237765 -0.481642 4 6 0 -0.929794 1.703880 1.614036 5 1 0 -1.338999 2.650755 1.956776 6 1 0 -1.347134 0.920698 2.236032 7 6 0 0.573881 1.727342 1.738632 8 6 0 1.285933 0.842012 2.402929 9 1 0 1.070554 2.530207 1.220057 10 1 0 2.357018 0.895459 2.448262 11 1 0 0.826604 0.027338 2.932295 12 6 0 -2.875699 1.525458 0.009084 13 6 0 -3.633646 0.510946 -0.349871 14 1 0 -3.329854 2.472893 0.246127 15 1 0 -4.701298 0.597750 -0.418780 16 1 0 -3.217438 -0.450456 -0.589316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083589 0.000000 3 H 1.086922 1.752226 0.000000 4 C 1.551998 2.162430 2.162625 0.000000 5 H 2.161574 3.048601 2.507932 1.086964 0.000000 6 H 2.162848 2.483589 3.049678 1.083710 1.752469 7 C 2.529225 2.768984 2.725803 1.509011 2.135273 8 C 3.545193 3.471072 3.891926 2.504919 3.218831 9 H 2.871913 3.216017 2.637138 2.199870 2.522545 10 H 4.422069 4.285555 4.598139 3.486059 4.121063 11 H 3.833810 3.648291 4.427317 2.762886 3.538897 12 C 1.509313 2.141874 2.135947 2.528686 2.724196 13 C 2.505562 2.639320 3.216880 3.548357 3.894202 14 H 2.199691 3.076778 2.525701 2.867550 2.630867 15 H 3.486759 3.710183 4.119606 4.424942 4.600343 16 H 2.763516 2.450883 3.536070 3.837869 4.430420 6 7 8 9 10 6 H 0.000000 7 C 2.142050 0.000000 8 C 2.639525 1.316100 0.000000 9 H 3.077002 1.077124 2.072578 0.000000 10 H 3.710313 2.091693 1.073375 2.415756 0.000000 11 H 2.451125 2.092538 1.074665 3.042306 1.824853 12 C 2.767949 3.864155 4.849410 4.248399 5.807565 13 C 3.476050 4.852293 5.647103 5.354586 6.623100 14 H 3.209394 4.245299 5.349492 4.507263 6.299064 15 H 4.289841 5.810157 6.623341 6.303528 7.624197 16 H 3.655227 4.953407 5.559168 5.526758 6.489446 11 12 13 14 15 11 H 0.000000 12 C 4.949402 0.000000 13 C 5.558806 1.316270 0.000000 14 H 5.520180 1.077069 2.072857 0.000000 15 H 6.489436 2.092014 1.073389 2.416428 0.000000 16 H 5.383707 2.092631 1.074643 3.042461 1.824736 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 0.557921 -0.304590 -0.539916 2 1 0 0.451557 0.583114 -1.152153 3 1 0 0.425849 -1.168596 -1.186018 4 6 0 -0.558825 -0.310859 0.537830 5 1 0 -0.425545 -1.182852 1.172932 6 1 0 -0.452537 0.569368 1.160991 7 6 0 -1.930598 -0.346557 -0.089928 8 6 0 -2.822542 0.617012 0.000002 9 1 0 -2.157595 -1.231604 -0.660332 10 1 0 -3.780659 0.548470 -0.479005 11 1 0 -2.632636 1.514620 0.559593 12 6 0 1.929422 -0.346175 0.088799 13 6 0 2.824560 0.615020 0.002769 14 1 0 2.153381 -1.234428 0.655303 15 1 0 3.782908 0.541308 0.480578 16 1 0 2.635646 1.517496 -0.549233 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418587 1.4204301 1.3763383 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 213.2647490726 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) = -231.692600203 A.U. after 10 cycles Convg = 0.9343D-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 -0.000089207 -0.000256859 -0.000133301 2 1 -0.000038914 -0.000035414 -0.000096879 3 1 -0.000092873 0.000036320 0.000028760 4 6 -0.000087298 0.000273456 0.000309784 5 1 0.000052353 -0.000035265 0.000090854 6 1 0.000091416 0.000028397 -0.000009900 7 6 -0.000043570 -0.000088276 -0.000233676 8 6 -0.000038858 -0.000044869 0.000098868 9 1 -0.000090957 -0.000023607 0.000007380 10 1 0.000006357 0.000026565 0.000051487 11 1 0.000005082 0.000019237 -0.000083867 12 6 0.000085225 -0.000061593 -0.000048165 13 6 0.000170299 -0.000019160 0.000357541 14 1 0.000025071 0.000031481 -0.000141734 15 1 0.000010144 0.000042508 -0.000014793 16 1 0.000035729 0.000107078 -0.000182360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357541 RMS 0.000116567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318764 RMS 0.000088262 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6012D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40310218D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.05450 0.01065 0.01420 Iteration 1 RMS(Cart)= 0.00288721 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R2 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R3 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R4 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R5 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R6 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R7 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R8 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R9 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R10 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R11 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R12 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R13 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R14 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R15 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 A1 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A2 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A3 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A4 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A5 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A6 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A7 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A8 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A9 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A10 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A11 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A12 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A13 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A14 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A15 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A16 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A17 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A18 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A19 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A20 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A21 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A22 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A23 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A24 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 D1 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D2 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D3 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D4 1.13463 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D5 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D6 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D7 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D8 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D9 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D10 0.09767 0.00004 0.00317 0.00414 0.00732 0.10498 D11 -3.06200 0.00007 0.00444 0.00228 0.00671 -3.05529 D12 2.16414 0.00000 0.00323 0.00370 0.00693 2.17107 D13 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D14 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D15 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D16 -2.00805 0.00002 -0.00595 0.00298 -0.00297 -2.01102 D17 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D18 2.17429 -0.00005 -0.00613 0.00192 -0.00420 2.17008 D19 -0.98674 -0.00001 -0.00494 0.00314 -0.00180 -0.98854 D20 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D21 -3.05335 0.00002 -0.00447 0.00280 -0.00168 -3.05503 D22 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D23 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D24 0.00330 0.00003 0.00022 -0.00007 0.00015 0.00345 D25 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D26 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D27 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D28 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D29 -3.13649 -0.00019 -0.00171 -0.00348 -0.00519 3.14151 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009766 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373524 1.474212 0.144043 2 1 0 -0.998718 0.514630 -0.192123 3 1 0 -0.924321 2.241477 -0.481059 4 6 0 -0.930074 1.704093 1.613856 5 1 0 -1.338498 2.650411 1.958826 6 1 0 -1.346649 0.919842 2.234839 7 6 0 0.573546 1.726143 1.737339 8 6 0 1.284591 0.841044 2.403189 9 1 0 1.070448 2.528670 1.218670 10 1 0 2.355626 0.894250 2.449986 11 1 0 0.824171 0.026555 2.931734 12 6 0 -2.875319 1.526423 0.007965 13 6 0 -3.632188 0.509674 -0.346235 14 1 0 -3.330037 2.474549 0.240958 15 1 0 -4.699904 0.595330 -0.415322 16 1 0 -3.214445 -0.450923 -0.585979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083645 0.000000 3 H 1.086844 1.752432 0.000000 4 C 1.552367 2.163584 2.162749 0.000000 5 H 2.162893 3.050179 2.508348 1.086891 0.000000 6 H 2.163210 2.485035 3.049784 1.083607 1.752460 7 C 2.528467 2.768140 2.725888 1.508843 2.135238 8 C 3.545450 3.472130 3.893506 2.504524 3.217431 9 H 2.870488 3.213742 2.636411 2.199588 2.523028 10 H 4.422702 4.286779 4.600446 3.485798 4.119696 11 H 3.833640 3.649606 4.428347 2.761940 3.536708 12 C 1.508850 2.141353 2.134675 2.528721 2.725991 13 C 2.504450 2.637981 3.217121 3.545422 3.893209 14 H 2.199548 3.076344 2.522519 2.870239 2.635948 15 H 3.485703 3.708788 4.119362 4.422503 4.599889 16 H 2.761896 2.448849 3.536198 3.834282 4.428711 6 7 8 9 10 6 H 0.000000 7 C 2.141209 0.000000 8 C 2.637797 1.316184 0.000000 9 H 3.076245 1.077023 2.072927 0.000000 10 H 3.708610 2.091823 1.073377 2.416434 0.000000 11 H 2.448690 2.092365 1.074587 3.042338 1.824920 12 C 2.768346 3.863326 4.848885 4.247279 5.807400 13 C 3.471869 4.848637 5.643036 5.351641 6.619719 14 H 3.213488 4.247026 5.351483 4.508117 6.301105 15 H 4.286371 5.807061 6.619558 6.301166 7.621014 16 H 3.650298 4.948363 5.553884 5.522232 6.484772 11 12 13 14 15 11 H 0.000000 12 C 4.948156 0.000000 13 C 5.553163 1.316088 0.000000 14 H 5.521811 1.077032 2.072879 0.000000 15 H 6.483956 2.091702 1.073372 2.416341 0.000000 16 H 5.377054 2.092289 1.074585 3.042298 1.824927 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 0.558327 -0.308692 -0.539154 2 1 0 0.452284 0.574965 -1.157370 3 1 0 0.426872 -1.177146 -1.179262 4 6 0 -0.558380 -0.308982 0.539183 5 1 0 -0.426571 -1.177335 1.179434 6 1 0 -0.452336 0.574794 1.157163 7 6 0 -1.929535 -0.346455 -0.089416 8 6 0 -2.821581 0.617334 -0.001646 9 1 0 -2.156524 -1.233667 -0.656258 10 1 0 -3.780390 0.547006 -0.479012 11 1 0 -2.630481 1.517076 0.553948 12 6 0 1.929668 -0.346561 0.089032 13 6 0 2.821453 0.617408 0.002017 14 1 0 2.156312 -1.233659 0.656207 15 1 0 3.780076 0.547057 0.479741 16 1 0 2.631040 1.516598 -0.554699 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175473 1.4218645 1.3774187 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 213.2947675060 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) = -231.692602060 A.U. after 9 cycles Convg = 0.3997D-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 -0.000108268 0.000078012 -0.000126151 2 1 0.000026347 0.000018646 0.000057630 3 1 0.000088940 0.000018832 0.000012294 4 6 0.000058384 -0.000083218 -0.000033825 5 1 -0.000002034 -0.000003457 -0.000036064 6 1 -0.000037079 0.000000787 -0.000001785 7 6 0.000042337 -0.000019285 0.000146535 8 6 -0.000029676 0.000051883 -0.000112450 9 1 -0.000001589 0.000000900 -0.000007399 10 1 0.000006064 -0.000018587 -0.000000044 11 1 0.000004254 0.000019448 0.000026537 12 6 0.000011958 -0.000070210 0.000144953 13 6 -0.000034202 0.000051700 -0.000129721 14 1 0.000002476 0.000001523 -0.000007316 15 1 -0.000014604 -0.000027344 0.000004005 16 1 -0.000013309 -0.000019629 0.000062801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146535 RMS 0.000056710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089411 RMS 0.000029782 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1112D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21337 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65850900D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24622 0.01494 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094446 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R2 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R3 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R4 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R5 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R6 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R7 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R8 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R9 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R10 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R11 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R12 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R13 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R14 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R15 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 A1 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A2 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A3 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A4 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A5 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A6 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A7 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A8 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A9 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A10 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A11 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A12 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A13 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A14 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A15 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A16 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A17 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A18 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A19 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A20 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A21 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A22 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A23 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A24 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 D1 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D2 -1.06086 -0.00003 -0.00001 -0.00001 -0.00003 -1.06089 D3 1.06683 0.00000 0.00044 0.00001 0.00045 1.06728 D4 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D5 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D6 -0.97822 0.00004 0.00067 0.00014 0.00080 -0.97741 D7 -0.97738 -0.00001 0.00012 -0.00011 0.00001 -0.97737 D8 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D9 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D10 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10530 D11 -3.05529 -0.00002 -0.00057 0.00192 0.00135 -3.05393 D12 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D13 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D14 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D15 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D16 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D17 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11355 D18 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D19 -0.98854 0.00001 -0.00053 0.00088 0.00035 -0.98818 D20 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D21 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05473 D22 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D23 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D24 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D25 -3.14058 -0.00002 -0.00037 0.00033 -0.00004 -3.14063 D26 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D27 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D28 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D29 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004425 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-3.104596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373354 1.474404 0.143948 2 1 0 -0.998316 0.514824 -0.191908 3 1 0 -0.923528 2.241689 -0.480764 4 6 0 -0.930306 1.703880 1.613948 5 1 0 -1.339058 2.650080 1.958830 6 1 0 -1.347143 0.919499 2.234618 7 6 0 0.573254 1.726451 1.737980 8 6 0 1.284643 0.840832 2.402628 9 1 0 1.069891 2.529429 1.219745 10 1 0 2.355691 0.894125 2.449242 11 1 0 0.824535 0.025899 2.930749 12 6 0 -2.875134 1.526529 0.007662 13 6 0 -3.632181 0.509726 -0.346053 14 1 0 -3.329669 2.475114 0.239152 15 1 0 -4.699887 0.595433 -0.415456 16 1 0 -3.214734 -0.451534 -0.583637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.086892 1.752454 0.000000 4 C 1.552369 2.163237 2.162661 0.000000 5 H 2.162680 3.049770 2.508200 1.086884 0.000000 6 H 2.163217 2.484647 3.049743 1.083623 1.752437 7 C 2.528586 2.768093 2.725554 1.508836 2.135135 8 C 3.545137 3.471282 3.892604 2.504569 3.217785 9 H 2.870516 3.213857 2.635952 2.199481 2.522665 10 H 4.422316 4.285896 4.599363 3.485856 4.120079 11 H 3.833424 3.648673 4.427625 2.762073 3.537243 12 C 1.508852 2.141453 2.135130 2.528629 2.725610 13 C 2.504597 2.638377 3.217864 3.545100 3.892559 14 H 2.199466 3.076322 2.522356 2.870855 2.636368 15 H 3.485878 3.709191 4.120111 4.422315 4.599345 16 H 2.762119 2.449451 3.537465 3.833249 4.427450 6 7 8 9 10 6 H 0.000000 7 C 2.141436 0.000000 8 C 2.638317 1.316112 0.000000 9 H 3.076345 1.077029 2.072846 0.000000 10 H 3.709136 2.091827 1.073386 2.416437 0.000000 11 H 2.449348 2.092299 1.074582 3.042269 1.824857 12 C 2.768135 3.863333 4.848689 4.247137 5.807131 13 C 3.471192 4.848638 5.642697 5.351673 6.619369 14 H 3.214379 4.247327 5.351951 4.507842 6.301376 15 H 4.285884 5.807107 6.619396 6.301155 7.620819 16 H 3.648313 4.947967 5.552691 5.522349 6.483733 11 12 13 14 15 11 H 0.000000 12 C 4.948118 0.000000 13 C 5.552822 1.316102 0.000000 14 H 5.522749 1.077035 2.072855 0.000000 15 H 6.483879 2.091816 1.073386 2.416446 0.000000 16 H 5.375365 2.092294 1.074583 3.042279 1.824857 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 0.558188 -0.308935 -0.539275 2 1 0 0.451750 0.574681 -1.157452 3 1 0 0.425994 -1.177448 -1.179231 4 6 0 -0.558194 -0.308666 0.539400 5 1 0 -0.426006 -1.176823 1.179829 6 1 0 -0.451757 0.575277 1.157100 7 6 0 -1.929618 -0.346677 -0.088562 8 6 0 -2.821365 0.617415 -0.002165 9 1 0 -2.156617 -1.234338 -0.654707 10 1 0 -3.780117 0.546887 -0.479635 11 1 0 -2.630303 1.517597 0.552718 12 6 0 1.929648 -0.346639 0.088665 13 6 0 2.821330 0.617473 0.001983 14 1 0 2.156880 -1.234357 0.654638 15 1 0 3.780116 0.547106 0.479411 16 1 0 2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 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 213.2966341679 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) = -231.692602357 A.U. after 8 cycles Convg = 0.5565D-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 -0.000017956 -0.000004800 -0.000042748 2 1 0.000006819 0.000004334 0.000010060 3 1 0.000006045 -0.000004766 0.000006877 4 6 0.000010981 0.000007576 0.000042588 5 1 -0.000009194 0.000000064 -0.000007875 6 1 -0.000006315 0.000000673 -0.000005862 7 6 0.000006881 -0.000023910 -0.000020695 8 6 0.000007872 0.000006684 -0.000003961 9 1 -0.000000147 0.000012460 0.000010479 10 1 -0.000001022 -0.000002356 -0.000000196 11 1 -0.000001684 -0.000000288 0.000007739 12 6 0.000013285 0.000020531 -0.000013793 13 6 -0.000015527 -0.000009698 0.000023774 14 1 -0.000003948 -0.000004018 0.000008099 15 1 0.000001947 -0.000000368 -0.000007021 16 1 0.000001965 -0.000002117 -0.000007465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042748 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023274 RMS 0.000005990 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.10D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01917 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04588 0.05241 0.05388 0.08924 0.09055 Eigenvalues --- 0.12537 0.12693 0.14871 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20447 0.21315 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28993 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54370 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.82769795D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86396 0.09372 0.03947 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026535 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R2 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R4 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R5 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R6 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R7 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R8 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R9 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R12 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R13 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 A1 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A2 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A3 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A4 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A5 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A6 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A7 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A8 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A9 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A10 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A11 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A12 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A13 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A14 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A15 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A16 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A17 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A18 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A19 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A20 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A21 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A22 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A23 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.10557 0.00000 0.00004 0.00011 0.00015 -3.10543 D2 -1.06089 0.00000 0.00002 0.00006 0.00008 -1.06080 D3 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D4 1.13292 0.00001 0.00003 0.00019 0.00023 1.13314 D5 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D6 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D7 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D8 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D9 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D10 0.10530 0.00000 -0.00049 0.00056 0.00008 0.10538 D11 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D12 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D13 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D14 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D15 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D16 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D17 1.11355 0.00000 0.00018 0.00057 0.00075 1.11430 D18 2.17158 0.00000 0.00010 0.00033 0.00044 2.17201 D19 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D20 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D21 -3.05473 0.00000 0.00019 0.00053 0.00072 -3.05401 D22 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D23 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D24 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D25 -3.14063 -0.00001 -0.00007 -0.00037 -0.00044 -3.14107 D26 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D27 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D28 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D29 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945322D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6831 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0029 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.3082 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7718 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6103 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3761 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7738 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0016 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3741 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6825 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6124 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.3082 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.7558 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5377 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6984 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8615 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8076 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3307 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7579 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5348 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8612 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8081 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3305 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.9363 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.7843 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 61.1507 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.9113 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.9367 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -56.0017 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -55.9991 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 61.1529 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -176.9121 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 6.0334 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -174.9775 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 124.4372 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -56.5737 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -115.1447 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 63.8444 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -115.1572 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 63.802 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 124.4221 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -56.6187 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 6.0179 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -175.0229 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1393 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.0257 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2205 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9446 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.1432 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0103 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1933 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373354 1.474404 0.143948 2 1 0 -0.998316 0.514824 -0.191908 3 1 0 -0.923528 2.241689 -0.480764 4 6 0 -0.930306 1.703880 1.613948 5 1 0 -1.339058 2.650080 1.958830 6 1 0 -1.347143 0.919499 2.234618 7 6 0 0.573254 1.726451 1.737980 8 6 0 1.284643 0.840832 2.402628 9 1 0 1.069891 2.529429 1.219745 10 1 0 2.355691 0.894125 2.449242 11 1 0 0.824535 0.025899 2.930749 12 6 0 -2.875134 1.526529 0.007662 13 6 0 -3.632181 0.509726 -0.346053 14 1 0 -3.329669 2.475114 0.239152 15 1 0 -4.699887 0.595433 -0.415456 16 1 0 -3.214734 -0.451534 -0.583637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.086892 1.752454 0.000000 4 C 1.552369 2.163237 2.162661 0.000000 5 H 2.162680 3.049770 2.508200 1.086884 0.000000 6 H 2.163217 2.484647 3.049743 1.083623 1.752437 7 C 2.528586 2.768093 2.725554 1.508836 2.135135 8 C 3.545137 3.471282 3.892604 2.504569 3.217785 9 H 2.870516 3.213857 2.635952 2.199481 2.522665 10 H 4.422316 4.285896 4.599363 3.485856 4.120079 11 H 3.833424 3.648673 4.427625 2.762073 3.537243 12 C 1.508852 2.141453 2.135130 2.528629 2.725610 13 C 2.504597 2.638377 3.217864 3.545100 3.892559 14 H 2.199466 3.076322 2.522356 2.870855 2.636368 15 H 3.485878 3.709191 4.120111 4.422315 4.599345 16 H 2.762119 2.449451 3.537465 3.833249 4.427450 6 7 8 9 10 6 H 0.000000 7 C 2.141436 0.000000 8 C 2.638317 1.316112 0.000000 9 H 3.076345 1.077029 2.072846 0.000000 10 H 3.709136 2.091827 1.073386 2.416437 0.000000 11 H 2.449348 2.092299 1.074582 3.042269 1.824857 12 C 2.768135 3.863333 4.848689 4.247137 5.807131 13 C 3.471192 4.848638 5.642697 5.351673 6.619369 14 H 3.214379 4.247327 5.351951 4.507842 6.301376 15 H 4.285884 5.807107 6.619396 6.301155 7.620819 16 H 3.648313 4.947967 5.552691 5.522349 6.483733 11 12 13 14 15 11 H 0.000000 12 C 4.948118 0.000000 13 C 5.552822 1.316102 0.000000 14 H 5.522749 1.077035 2.072855 0.000000 15 H 6.483879 2.091816 1.073386 2.416446 0.000000 16 H 5.375365 2.092294 1.074583 3.042279 1.824857 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 0.558188 -0.308935 -0.539275 2 1 0 0.451750 0.574681 -1.157452 3 1 0 0.425994 -1.177448 -1.179231 4 6 0 -0.558194 -0.308666 0.539400 5 1 0 -0.426006 -1.176823 1.179829 6 1 0 -0.451757 0.575277 1.157100 7 6 0 -1.929618 -0.346677 -0.088562 8 6 0 -2.821365 0.617415 -0.002165 9 1 0 -2.156617 -1.234338 -0.654707 10 1 0 -3.780117 0.546887 -0.479635 11 1 0 -2.630303 1.517597 0.552718 12 6 0 1.929648 -0.346639 0.088665 13 6 0 2.821330 0.617473 0.001983 14 1 0 2.156880 -1.234357 0.654638 15 1 0 3.780116 0.547106 0.479411 16 1 0 2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464885 0.389220 0.385500 0.233666 -0.050088 -0.042661 2 H 0.389220 0.488035 -0.022515 -0.042660 0.003074 -0.001120 3 H 0.385500 -0.022515 0.512187 -0.050093 -0.000966 0.003074 4 C 0.233666 -0.042660 -0.050093 5.464882 0.385499 0.389219 5 H -0.050088 0.003074 -0.000966 0.385499 0.512176 -0.022515 6 H -0.042661 -0.001120 0.003074 0.389219 -0.022515 0.488039 7 C -0.081852 0.000412 0.000339 0.272571 -0.048116 -0.047385 8 C 0.000821 0.000842 0.000192 -0.079769 0.000964 0.001736 9 H -0.000070 0.000191 0.001578 -0.040296 -0.000487 0.002134 10 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 11 H 0.000055 0.000054 0.000004 -0.001870 0.000058 0.002200 12 C 0.272577 -0.047384 -0.048115 -0.081844 0.000340 0.000412 13 C -0.079764 0.001737 0.000965 0.000820 0.000192 0.000842 14 H -0.040299 0.002134 -0.000488 -0.000068 0.001576 0.000191 15 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 16 H -0.001870 0.002200 0.000058 0.000055 0.000004 0.000054 7 8 9 10 11 12 1 C -0.081852 0.000821 -0.000070 -0.000068 0.000055 0.272577 2 H 0.000412 0.000842 0.000191 -0.000009 0.000054 -0.047384 3 H 0.000339 0.000192 0.001578 0.000000 0.000004 -0.048115 4 C 0.272571 -0.079769 -0.040296 0.002631 -0.001870 -0.081844 5 H -0.048116 0.000964 -0.000487 -0.000062 0.000058 0.000340 6 H -0.047385 0.001736 0.002134 0.000057 0.002200 0.000412 7 C 5.269491 0.545299 0.397885 -0.051327 -0.054733 0.004569 8 C 0.545299 5.194358 -0.040748 0.396082 0.399770 -0.000035 9 H 0.397885 -0.040748 0.460073 -0.002133 0.002314 -0.000063 10 H -0.051327 0.396082 -0.002133 0.466465 -0.021613 0.000001 11 H -0.054733 0.399770 0.002314 -0.021613 0.468199 -0.000002 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 5.269471 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545297 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054733 13 14 15 16 1 C -0.079764 -0.040299 0.002631 -0.001870 2 H 0.001737 0.002134 0.000057 0.002200 3 H 0.000965 -0.000488 -0.000062 0.000058 4 C 0.000820 -0.000068 -0.000068 0.000055 5 H 0.000192 0.001576 0.000000 0.000004 6 H 0.000842 0.000191 -0.000009 0.000054 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545297 0.397885 -0.051328 -0.054733 13 C 5.194355 -0.040747 0.396082 0.399771 14 H -0.040747 0.460075 -0.002133 0.002314 15 H 0.396082 -0.002133 0.466463 -0.021613 16 H 0.399771 0.002314 -0.021613 0.468198 Mulliken atomic charges: 1 1 C -0.452684 2 H 0.225731 3 H 0.218343 4 C -0.452675 5 H 0.218353 6 H 0.225731 7 C -0.207053 8 C -0.419511 9 H 0.219620 10 H 0.209977 11 H 0.205564 12 C -0.207048 13 C -0.419514 14 H 0.219622 15 H 0.209979 16 H 0.205566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008610 4 C -0.008591 7 C 0.012567 8 C -0.003970 12 C 0.012574 13 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6935 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0007 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3359 YYYY= -120.6430 ZZZZ= -94.9167 XXXY= -0.0004 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2568 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9413 ZZXY= 0.0012 N-N= 2.132966341679D+02 E-N=-9.647740041482D+02 KE= 2.312830151155D+02 1|1|UNPC-CHWS-LAP80|FOpt|RHF|3-21G|C6H10|NHT10|31-Oct-2012|0||# opt hf /3-21g geom=connectivity||hxdn anti||0,1|C,-1.3733539523,1.4744039611, 0.1439484399|H,-0.9983158346,0.5148236515,-0.1919078018|H,-0.923527558 1,2.2416886256,-0.4807635638|C,-0.9303057972,1.7038796487,1.6139480675 |H,-1.3390581809,2.6500801185,1.9588302481|H,-1.3471434649,0.919499095 8,2.2346184001|C,0.5732537826,1.7264505966,1.7379799067|C,1.2846429691 ,0.8408319127,2.4026277962|H,1.0698909706,2.5294293353,1.2197446985|H, 2.3556908469,0.8941249901,2.4492424446|H,0.8245348471,0.0258991255,2.9 307490034|C,-2.8751335279,1.5265289543,0.0076619149|C,-3.6321810822,0. 509725932,-0.3460525601|H,-3.3296686924,2.47511423,0.2391516192|H,-4.6 998867221,0.5954330869,-0.4154555367|H,-3.2147341738,-0.4515340944,-0. 5836367367||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024|RMSD=5. 565e-009|RMSF=1.296e-005|Dipole=0.0018675,0.0784318,-0.0128899|Quadrup ole=0.7817743,1.3046085,-2.0863829,-0.0245197,-0.2395495,-0.5639001|PG =C01 [X(C6H10)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 15:52:42 2012.