Entering Link 1 = C:\G09W\l1.exe PID= 392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\anti4.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; ------------ anti trail 4 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.41623 0.63379 -0.08332 H -2.78689 0.45194 -0.92934 C -2.82139 1.23449 1.2039 H -2.87741 2.30204 1.15831 H -3.37491 0.88409 2.04992 C -1.34927 0.803 1.33911 H -0.79575 1.1534 0.49309 H -1.29325 -0.26456 1.3847 C -0.75442 1.4037 2.62633 H -0.28393 2.36436 2.60066 C -4.73678 0.3355 -0.14454 H -5.15008 -0.08187 -1.0389 H -5.36612 0.51735 0.70149 C -0.82686 0.71558 3.79158 H -0.41355 1.13295 4.68595 H -1.29735 -0.24508 3.81725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) -90.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) 30.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -179.9999 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -90.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 90.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 30.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -150.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9999 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 -3.416231 0.633789 -0.083315 2 1 0 -2.786893 0.451938 -0.929344 3 6 0 -2.821388 1.234485 1.203901 4 1 0 -2.877407 2.302045 1.158306 5 1 0 -3.374906 0.884090 2.049916 6 6 0 -1.349267 0.803001 1.339109 7 1 0 -0.795749 1.153395 0.493094 8 1 0 -1.293248 -0.264559 1.384704 9 6 0 -0.754424 1.403697 2.626325 10 1 0 -0.283935 2.364364 2.600660 11 6 0 -4.736777 0.335497 -0.144535 12 1 0 -5.150077 -0.081872 -1.038899 13 1 0 -5.366115 0.517347 0.701493 14 6 0 -0.826855 0.715585 3.791582 15 1 0 -0.413554 1.132951 4.685946 16 1 0 -1.297345 -0.245082 3.817247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.545589 2.148263 2.468846 3.024610 8 H 2.732978 2.845902 2.148263 3.024610 2.468846 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.473243 4.731078 3.109057 2.968226 3.471114 11 C 1.355200 2.105120 2.509019 3.003658 2.640315 12 H 2.105120 2.425200 3.490808 3.959267 3.691218 13 H 2.105120 3.052261 2.691159 3.096368 2.432624 14 C 4.661157 5.118436 3.308098 3.695370 3.091012 15 H 5.657834 6.134166 4.234691 4.458878 3.972429 16 H 4.525094 5.023416 3.367700 4.006796 2.952075 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.272510 2.483995 3.067328 1.070000 0.000000 11 C 3.727598 4.075197 3.815302 4.967682 5.610723 12 H 4.569910 4.778395 4.558767 5.912914 6.550558 13 H 4.077159 4.619116 4.203142 5.075263 5.731219 14 C 2.509019 3.327561 2.640315 1.355200 2.105120 15 H 3.490808 4.210284 3.691218 2.105120 2.425200 16 H 2.691159 3.641061 2.432624 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.561023 6.531441 5.494800 0.000000 15 H 6.531442 7.528897 6.386133 1.070000 0.000000 16 H 5.278492 6.200995 5.181130 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868534 -0.346263 -0.109764 2 1 0 2.018758 -1.306729 -0.556797 3 6 0 0.490892 0.026913 0.468545 4 1 0 0.446555 -0.260605 1.498238 5 1 0 0.344057 1.083621 0.386656 6 6 0 -0.611606 -0.706972 -0.317274 7 1 0 -0.464771 -1.763681 -0.235385 8 1 0 -0.567269 -0.419454 -1.346967 9 6 0 -1.989248 -0.333796 0.261035 10 1 0 -2.413487 -0.917037 1.051446 11 6 0 2.890595 0.541812 -0.052489 12 1 0 3.847788 0.282528 -0.454303 13 1 0 2.740372 1.502278 0.394544 14 6 0 -2.664257 0.733299 -0.231143 15 1 0 -3.621451 0.992583 0.170668 16 1 0 -2.240018 1.316541 -1.021554 --------------------------------------------------------------------- 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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7185236586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681659105 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 5.296269 0.397852 0.265628 -0.046733 -0.044287 -0.080282 2 H 0.397852 0.447372 -0.032535 0.001131 0.001706 -0.002087 3 C 0.265628 -0.032535 5.460598 0.384160 0.389826 0.232141 4 H -0.046733 0.001131 0.384160 0.496566 -0.021206 -0.047074 5 H -0.044287 0.001706 0.389826 -0.021206 0.478562 -0.043245 6 C -0.080282 -0.002087 0.232141 -0.047074 -0.043245 5.457923 7 H -0.000935 0.001786 -0.047203 -0.001351 0.003102 0.387316 8 H 0.000229 0.000551 -0.045451 0.003128 -0.001105 0.392051 9 C 0.005152 -0.000005 -0.089877 0.000069 -0.000557 0.283508 10 H -0.000039 0.000000 0.001058 0.000381 0.000080 -0.030872 11 C 0.538818 -0.038811 -0.083557 -0.001319 -0.000200 0.002976 12 H -0.051075 -0.001310 0.002622 -0.000060 0.000064 -0.000072 13 H -0.054072 0.001982 -0.001490 0.000265 0.001569 0.000020 14 C -0.000016 0.000000 -0.000113 0.000352 0.002509 -0.091023 15 H 0.000001 0.000000 -0.000052 -0.000002 -0.000016 0.002508 16 H -0.000009 0.000000 0.000276 0.000004 0.000353 -0.001889 7 8 9 10 11 12 1 C -0.000935 0.000229 0.005152 -0.000039 0.538818 -0.051075 2 H 0.001786 0.000551 -0.000005 0.000000 -0.038811 -0.001310 3 C -0.047203 -0.045451 -0.089877 0.001058 -0.083557 0.002622 4 H -0.001351 0.003128 0.000069 0.000381 -0.001319 -0.000060 5 H 0.003102 -0.001105 -0.000557 0.000080 -0.000200 0.000064 6 C 0.387316 0.392051 0.283508 -0.030872 0.002976 -0.000072 7 H 0.502607 -0.022526 -0.042491 -0.001246 0.000056 0.000001 8 H -0.022526 0.480946 -0.043122 0.001566 0.000154 -0.000003 9 C -0.042491 -0.043122 5.291941 0.399552 -0.000083 0.000000 10 H -0.001246 0.001566 0.399552 0.444393 0.000000 0.000000 11 C 0.000056 0.000154 -0.000083 0.000000 5.214032 0.393769 12 H 0.000001 -0.000003 0.000000 0.000000 0.393769 0.465504 13 H 0.000001 0.000008 -0.000001 0.000000 0.400202 -0.018981 14 C 0.002642 -0.000174 0.527474 -0.039437 -0.000001 0.000000 15 H -0.000053 0.000046 -0.050365 -0.001320 0.000000 0.000000 16 H 0.000056 0.001504 -0.054204 0.001972 0.000000 0.000000 13 14 15 16 1 C -0.054072 -0.000016 0.000001 -0.000009 2 H 0.001982 0.000000 0.000000 0.000000 3 C -0.001490 -0.000113 -0.000052 0.000276 4 H 0.000265 0.000352 -0.000002 0.000004 5 H 0.001569 0.002509 -0.000016 0.000353 6 C 0.000020 -0.091023 0.002508 -0.001889 7 H 0.000001 0.002642 -0.000053 0.000056 8 H 0.000008 -0.000174 0.000046 0.001504 9 C -0.000001 0.527474 -0.050365 -0.054204 10 H 0.000000 -0.039437 -0.001320 0.001972 11 C 0.400202 -0.000001 0.000000 0.000000 12 H -0.018981 0.000000 0.000000 0.000000 13 H 0.462621 0.000000 0.000000 0.000000 14 C 0.000000 5.223814 0.394131 0.400233 15 H 0.000000 0.394131 0.462772 -0.018842 16 H 0.000000 0.400233 -0.018842 0.462560 Mulliken atomic charges: 1 1 C -0.226500 2 H 0.222369 3 C -0.436031 4 H 0.231689 5 H 0.232845 6 C -0.461900 7 H 0.218239 8 H 0.232199 9 C -0.226991 10 H 0.223911 11 C -0.426037 12 H 0.209543 13 H 0.207875 14 C -0.420391 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 -0.004132 3 C 0.028503 6 C -0.011462 9 C -0.003080 11 C -0.008619 14 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= -11.2876 XXXZ= -38.3796 YYYX= 1.4517 YYYZ= 0.2449 ZZZX= -0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= 0.9341 ZZXY= -0.5778 N-N= 2.127185236586D+02 E-N=-9.635235420972D+02 KE= 2.311249775348D+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 -0.057214547 -0.003052821 0.018485525 2 1 0.004471547 0.001759170 -0.000786609 3 6 0.008092338 -0.015921186 -0.029792306 4 1 -0.000760727 0.011073928 0.001000803 5 1 -0.004872918 -0.000690270 0.006696816 6 6 0.002528281 0.021678747 0.025081702 7 1 0.005177929 0.001165813 -0.009398910 8 1 0.001518911 -0.008947473 -0.000533566 9 6 -0.006725337 -0.043321710 0.031626589 10 1 -0.000469003 0.003222962 -0.003180940 11 6 0.053572915 0.008408264 -0.005112761 12 1 -0.005784307 -0.000636195 0.000371258 13 1 -0.004886008 -0.001780826 -0.000553275 14 6 0.006240614 0.033099124 -0.042955535 15 1 -0.001800195 -0.003060244 0.004691262 16 1 0.000910508 -0.002997283 0.004359946 ------------------------------------------------------------------- Cartesian Forces: Max 0.057214547 RMS 0.017892629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168878 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=-1.41967333D-02 EMin= 2.36824133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276607 RMS(Int)= 0.00149456 Iteration 2 RMS(Cart)= 0.00205174 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 0.00295 0.00000 0.00764 0.00764 2.02965 R2 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R3 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R4 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R5 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R6 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R7 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R8 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R9 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R10 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R11 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R12 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R13 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 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 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A2 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A3 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A4 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A5 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A6 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A7 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A8 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A9 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A10 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A11 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A12 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A13 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A14 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A15 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A16 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A17 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A18 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A19 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A20 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A21 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 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 1.57080 0.00080 0.00000 -0.03082 -0.03076 1.54003 D2 -2.61799 -0.00228 0.00000 -0.06480 -0.06476 -2.68276 D3 -0.52360 -0.00103 0.00000 -0.05273 -0.05277 -0.57637 D4 -1.57080 0.00089 0.00000 -0.02739 -0.02737 -1.59816 D5 0.52360 -0.00219 0.00000 -0.06137 -0.06137 0.46223 D6 2.61799 -0.00093 0.00000 -0.04930 -0.04938 2.56861 D7 0.00000 -0.00030 0.00000 -0.00681 -0.00678 -0.00678 D8 3.14159 -0.00040 0.00000 -0.00921 -0.00919 3.13240 D9 -3.14159 -0.00039 0.00000 -0.01023 -0.01026 3.13134 D10 0.00000 -0.00049 0.00000 -0.01264 -0.01266 -0.01267 D11 1.04720 -0.00109 0.00000 -0.01388 -0.01378 1.03342 D12 -1.04720 0.00120 0.00000 0.01634 0.01642 -1.03078 D13 3.14159 0.00041 0.00000 0.00318 0.00313 -3.13846 D14 -1.04720 -0.00280 0.00000 -0.03706 -0.03701 -1.08420 D15 3.14159 -0.00051 0.00000 -0.00684 -0.00681 3.13479 D16 1.04720 -0.00130 0.00000 -0.02001 -0.02010 1.02710 D17 3.14159 0.00002 0.00000 -0.00105 -0.00104 3.14055 D18 1.04720 0.00231 0.00000 0.02917 0.02916 1.07636 D19 -1.04720 0.00152 0.00000 0.01601 0.01587 -1.03133 D20 -1.57080 0.00156 0.00000 0.05881 0.05857 -1.51222 D21 1.57080 0.00064 0.00000 0.02383 0.02389 1.59469 D22 0.52360 0.00197 0.00000 0.06619 0.06612 0.58971 D23 -2.61799 0.00105 0.00000 0.03120 0.03143 -2.58656 D24 2.61799 -0.00029 0.00000 0.03985 0.03970 2.65770 D25 -0.52360 -0.00121 0.00000 0.00486 0.00502 -0.51858 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 0.00785 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 0.174104 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.464329 0.659419 -0.076542 2 1 0 -2.817132 0.522884 -0.922747 3 6 0 -2.832964 1.228729 1.189695 4 1 0 -2.873885 2.312446 1.152604 5 1 0 -3.404454 0.896662 2.045098 6 6 0 -1.355951 0.782341 1.370579 7 1 0 -0.784097 1.115110 0.511454 8 1 0 -1.306663 -0.297902 1.415504 9 6 0 -0.751372 1.359669 2.642063 10 1 0 -0.313162 2.337905 2.578509 11 6 0 -4.734829 0.339243 -0.178703 12 1 0 -5.140471 -0.050227 -1.092509 13 1 0 -5.401642 0.457561 0.653476 14 6 0 -0.779251 0.735853 3.798126 15 1 0 -0.378755 1.186499 4.685473 16 1 0 -1.205214 -0.245519 3.884110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 C 1.525154 2.227303 0.000000 4 H 2.142877 2.740955 1.085124 0.000000 5 H 2.135703 3.048403 1.081011 1.755703 0.000000 6 C 2.560182 2.731614 1.553560 2.166301 2.159725 7 H 2.781553 2.557517 2.161198 2.492368 3.044020 8 H 2.792524 2.902176 2.170527 3.056014 2.494815 9 C 3.904011 4.204217 2.541563 2.762487 2.758549 10 H 4.449322 4.671505 3.083582 2.931067 3.452216 11 C 1.314199 2.065160 2.506150 3.021427 2.650642 12 H 2.084523 2.398995 3.488377 3.969907 3.708764 13 H 2.080109 3.027943 2.735020 3.174788 2.473496 14 C 4.714716 5.146354 3.356274 3.724504 3.160801 15 H 5.698716 6.151276 4.271462 4.469295 4.026219 16 H 4.648579 5.127826 3.476039 4.097411 3.085969 6 7 8 9 10 6 C 0.000000 7 H 1.084365 0.000000 8 H 1.082300 1.756982 0.000000 9 C 1.521674 2.144848 2.135494 0.000000 10 H 2.228515 2.447391 3.047475 1.073784 0.000000 11 C 3.743452 4.084919 3.834028 4.986574 5.581040 12 H 4.591575 4.786303 4.587979 5.932876 6.517856 13 H 4.121570 4.666289 4.233233 5.137440 5.756220 14 C 2.495542 3.308485 2.650226 1.313928 2.066706 15 H 3.479479 4.194262 3.709063 2.084312 2.401944 16 H 2.719753 3.661074 2.471245 2.079731 3.028932 11 12 13 14 15 11 C 0.000000 12 H 1.072974 0.000000 13 H 1.072921 1.836987 0.000000 14 C 5.623084 6.599733 5.597568 0.000000 15 H 6.584332 7.588708 6.482109 1.072782 0.000000 16 H 5.413555 6.347529 5.342409 1.073279 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 -1.895134 0.317649 -0.081298 2 1 0 -2.026470 1.302650 -0.488842 3 6 0 -0.512049 -0.024743 0.462702 4 1 0 -0.456148 0.269052 1.505800 5 1 0 -0.367917 -1.094452 0.403272 6 6 0 0.627793 0.678454 -0.324588 7 1 0 0.481432 1.751245 -0.265060 8 1 0 0.583648 0.385407 -1.365525 9 6 0 1.996066 0.317200 0.234712 10 1 0 2.367157 0.910560 1.049100 11 6 0 -2.910843 -0.516230 -0.071168 12 1 0 -3.870873 -0.231070 -0.456264 13 1 0 -2.805111 -1.508813 0.322226 14 6 0 2.707760 -0.695404 -0.206346 15 1 0 3.652142 -0.948410 0.235234 16 1 0 2.360581 -1.297727 -1.024027 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416313 1.4293756 1.3651041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360064029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689340161 A.U. after 13 cycles Convg = 0.5074D-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 0.003481972 0.001959024 0.005472475 2 1 0.002291883 0.001654657 -0.001000507 3 6 0.001070103 -0.004204951 -0.006288058 4 1 0.000684677 0.000841008 0.000803142 5 1 -0.000665711 0.001945728 0.002244564 6 6 0.001151715 0.004306699 0.003706548 7 1 0.000685790 -0.001370659 -0.000840600 8 1 -0.001144513 -0.001226629 -0.001664166 9 6 -0.004105608 -0.001517693 -0.005142929 10 1 -0.000799690 0.001902797 -0.001747977 11 6 0.001165492 -0.001021680 -0.000321431 12 1 -0.002046709 0.000103920 0.000798196 13 1 -0.003007978 -0.001052053 -0.000612454 14 6 0.001249762 0.000765942 0.000295237 15 1 -0.000117089 -0.002041439 0.001367613 16 1 0.000105905 -0.001044670 0.002930346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288058 RMS 0.002306612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116608 RMS 0.001810476 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=-2.34616132D-03 EMin= 2.34265185D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123475 RMS(Int)= 0.00299172 Iteration 2 RMS(Cart)= 0.00417542 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 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R2 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R3 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R4 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R5 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R6 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R7 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R8 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R9 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R10 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R11 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R12 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R13 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 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 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A2 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A3 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A4 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A5 1.90017 0.00194 -0.00064 0.02049 0.01982 1.91999 A6 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A7 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A8 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89753 A9 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A10 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A11 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A12 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A13 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A14 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A15 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A16 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A17 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A18 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A19 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A20 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A21 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 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 1.54003 -0.00119 -0.00189 -0.17197 -0.17382 1.36621 D2 -2.68276 -0.00080 -0.00398 -0.17320 -0.17715 -2.85991 D3 -0.57637 -0.00067 -0.00324 -0.16181 -0.16500 -0.74137 D4 -1.59816 -0.00100 -0.00168 -0.15894 -0.16067 -1.75884 D5 0.46223 -0.00061 -0.00377 -0.16018 -0.16400 0.29823 D6 2.56861 -0.00049 -0.00303 -0.14879 -0.15185 2.41677 D7 -0.00678 -0.00015 -0.00042 -0.00209 -0.00246 -0.00924 D8 3.13240 -0.00004 -0.00056 0.00198 0.00147 3.13388 D9 3.13134 -0.00035 -0.00063 -0.01547 -0.01615 3.11518 D10 -0.01267 -0.00024 -0.00078 -0.01139 -0.01222 -0.02489 D11 1.03342 -0.00074 -0.00085 -0.03020 -0.03102 1.00239 D12 -1.03078 0.00013 0.00101 -0.01489 -0.01388 -1.04465 D13 -3.13846 -0.00086 0.00019 -0.03150 -0.03130 3.11342 D14 -1.08420 -0.00059 -0.00227 -0.02514 -0.02740 -1.11161 D15 3.13479 0.00027 -0.00042 -0.00983 -0.01025 3.12453 D16 1.02710 -0.00071 -0.00123 -0.02644 -0.02768 0.99943 D17 3.14055 0.00036 -0.00006 -0.00812 -0.00819 3.13236 D18 1.07636 0.00123 0.00179 0.00719 0.00896 1.08532 D19 -1.03133 0.00024 0.00097 -0.00942 -0.00846 -1.03979 D20 -1.51222 0.00045 0.00360 0.13314 0.13678 -1.37545 D21 1.59469 0.00069 0.00147 0.15060 0.15202 1.74671 D22 0.58971 0.00033 0.00406 0.12928 0.13336 0.72308 D23 -2.58656 0.00057 0.00193 0.14673 0.14861 -2.43795 D24 2.65770 0.00089 0.00244 0.13082 0.13331 2.79101 D25 -0.51858 0.00113 0.00031 0.14828 0.14856 -0.37001 D26 -3.09831 -0.00048 0.00266 -0.02327 -0.02067 -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 0.295163 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.465285 0.715691 -0.088816 2 1 0 -2.818132 0.679078 -0.949291 3 6 0 -2.842677 1.271078 1.174847 4 1 0 -2.809290 2.356444 1.113395 5 1 0 -3.451692 1.011521 2.033516 6 6 0 -1.404715 0.741490 1.402292 7 1 0 -0.800154 0.995249 0.535890 8 1 0 -1.429157 -0.340286 1.482398 9 6 0 -0.793845 1.342099 2.648386 10 1 0 -0.415533 2.344926 2.549654 11 6 0 -4.710986 0.308159 -0.194052 12 1 0 -5.110486 -0.055906 -1.121343 13 1 0 -5.386294 0.322066 0.642331 14 6 0 -0.724824 0.728355 3.809864 15 1 0 -0.300696 1.198662 4.676492 16 1 0 -1.080405 -0.277955 3.940625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077295 0.000000 3 C 1.514246 2.205228 0.000000 4 H 2.137221 2.658630 1.087617 0.000000 5 H 2.142893 3.067418 1.084242 1.751605 0.000000 6 C 2.543623 2.744373 1.549170 2.159715 2.159045 7 H 2.751606 2.525463 2.157834 2.494592 3.045291 8 H 2.780219 2.980178 2.165437 3.051767 2.494346 9 C 3.875726 4.180983 2.524693 2.728939 2.747999 10 H 4.349358 4.559622 2.989025 2.791602 3.355984 11 C 1.314887 2.071439 2.508321 3.085666 2.653789 12 H 2.090015 2.413439 3.489461 4.013601 3.720771 13 H 2.092795 3.042396 2.766620 3.316858 2.480610 14 C 4.765501 5.199416 3.423911 3.777118 3.266712 15 H 5.740736 6.185215 4.327635 4.508787 4.116931 16 H 4.786584 5.277015 3.626932 4.233477 3.304969 6 7 8 9 10 6 C 0.000000 7 H 1.086526 0.000000 8 H 1.085013 1.753618 0.000000 9 C 1.512166 2.140790 2.143262 0.000000 10 H 2.205885 2.454548 3.062162 1.076350 0.000000 11 C 3.696960 4.037265 3.741839 4.948988 5.488830 12 H 4.553824 4.736065 4.518022 5.899040 6.425169 13 H 4.075098 4.636505 4.099189 5.114226 5.695464 14 C 2.501766 3.285698 2.656159 1.315477 2.072944 15 H 3.485434 4.175574 3.720756 2.092125 2.418791 16 H 2.754557 3.645793 2.483626 2.092027 3.042427 11 12 13 14 15 11 C 0.000000 12 H 1.073319 0.000000 13 H 1.075068 1.824686 0.000000 14 C 5.665456 6.645744 5.650455 0.000000 15 H 6.630675 7.636944 6.550281 1.073367 0.000000 16 H 5.533553 6.474133 5.457055 1.075265 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 1.900189 -0.321653 -0.063185 2 1 0 2.039261 -1.315301 -0.455469 3 6 0 0.525775 -0.027083 0.499979 4 1 0 0.440978 -0.465451 1.491722 5 1 0 0.389025 1.043485 0.603728 6 6 0 -0.607480 -0.592576 -0.392142 7 1 0 -0.461632 -1.663713 -0.501379 8 1 0 -0.542357 -0.148114 -1.379799 9 6 0 -1.965642 -0.318431 0.213569 10 1 0 -2.262773 -0.971661 1.015775 11 6 0 2.900919 0.531053 -0.082129 12 1 0 3.864392 0.263718 -0.472340 13 1 0 2.800826 1.533533 0.293086 14 6 0 -2.762527 0.657539 -0.164501 15 1 0 -3.711605 0.830499 0.306086 16 1 0 -2.503514 1.319914 -0.970954 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736371 1.4172055 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136086966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691186203 A.U. after 13 cycles Convg = 0.2674D-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 0.002283115 0.001931373 0.001036309 2 1 -0.000424582 0.000916431 -0.000214207 3 6 -0.001392188 -0.000637556 -0.000421629 4 1 0.000370255 -0.000233746 -0.000306691 5 1 -0.000095506 0.000889280 -0.000366016 6 6 0.000476781 -0.000995252 0.000414608 7 1 0.000424950 -0.000521969 0.000547696 8 1 -0.000553554 0.000699971 0.000092194 9 6 0.000436145 -0.000428274 -0.001911849 10 1 -0.001130250 0.000555532 0.000344868 11 6 -0.001356636 -0.001493412 0.000279837 12 1 0.000046703 -0.000349528 0.000022920 13 1 0.000209771 0.000130816 -0.000247126 14 6 0.001074666 -0.001001158 0.000703588 15 1 -0.000233576 0.000164971 0.000034502 16 1 -0.000136094 0.000372520 -0.000009004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283115 RMS 0.000800977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568473 RMS 0.000469208 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=-1.22185885D-03 EMin= 1.39882905D-03 Quartic linear search produced a step of 0.77855. Iteration 1 RMS(Cart)= 0.11164399 RMS(Int)= 0.02917001 Iteration 2 RMS(Cart)= 0.04356161 RMS(Int)= 0.00087279 Iteration 3 RMS(Cart)= 0.00124363 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 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R2 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R3 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R4 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R5 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R6 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R7 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R8 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R9 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R10 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R11 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R12 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R13 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 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 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A2 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A3 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A4 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A5 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A6 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A7 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A8 1.89753 0.00043 -0.00481 0.00585 0.00101 1.89854 A9 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A10 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A11 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A12 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A13 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A14 1.91724 -0.00037 0.00289 -0.00770 -0.00481 1.91243 A15 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A16 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A17 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A18 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A19 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A20 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A21 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 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 1.36621 -0.00055 -0.13533 -0.14530 -0.28063 1.08558 D2 -2.85991 -0.00058 -0.13792 -0.14544 -0.28336 3.13991 D3 -0.74137 -0.00061 -0.12846 -0.14867 -0.27711 -1.01848 D4 -1.75884 -0.00081 -0.12509 -0.18051 -0.30561 -2.06444 D5 0.29823 -0.00084 -0.12768 -0.18065 -0.30834 -0.01011 D6 2.41677 -0.00086 -0.11822 -0.18387 -0.30209 2.11468 D7 -0.00924 0.00016 -0.00191 0.00206 0.00015 -0.00909 D8 3.13388 -0.00003 0.00115 -0.01020 -0.00905 3.12483 D9 3.11518 0.00043 -0.01258 0.03869 0.02611 3.14129 D10 -0.02489 0.00024 -0.00952 0.02643 0.01691 -0.00798 D11 1.00239 -0.00005 -0.02415 -0.00335 -0.02749 0.97490 D12 -1.04465 -0.00013 -0.01080 -0.01148 -0.02229 -1.06694 D13 3.11342 -0.00030 -0.02437 -0.00854 -0.03289 3.08053 D14 -1.11161 0.00015 -0.02133 -0.00104 -0.02237 -1.13397 D15 3.12453 0.00007 -0.00798 -0.00917 -0.01716 3.10737 D16 0.99943 -0.00010 -0.02155 -0.00623 -0.02777 0.97166 D17 3.13236 0.00007 -0.00638 -0.00959 -0.01597 3.11639 D18 1.08532 -0.00001 0.00698 -0.01772 -0.01077 1.07455 D19 -1.03979 -0.00018 -0.00659 -0.01478 -0.02137 -1.06116 D20 -1.37545 0.00064 0.10649 0.13104 0.23753 -1.13792 D21 1.74671 0.00033 0.11836 0.08887 0.20723 1.95394 D22 0.72308 0.00078 0.10383 0.13242 0.23625 0.95932 D23 -2.43795 0.00047 0.11570 0.09025 0.20594 -2.23200 D24 2.79101 0.00065 0.10379 0.12982 0.23362 3.02463 D25 -0.37001 0.00034 0.11566 0.08765 0.20331 -0.16670 D26 -3.11898 0.00040 -0.01609 0.04120 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 0.00530 -0.03299 -0.02768 3.12905 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.470532 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472484 0.822344 -0.117799 2 1 0 -2.874176 0.928072 -1.008670 3 6 0 -2.846404 1.364867 1.139590 4 1 0 -2.691217 2.436579 1.029722 5 1 0 -3.507528 1.223083 1.987773 6 6 0 -1.483795 0.692115 1.445098 7 1 0 -0.832736 0.813861 0.583247 8 1 0 -1.635440 -0.372190 1.590384 9 6 0 -0.836628 1.308185 2.657315 10 1 0 -0.549270 2.341089 2.549155 11 6 0 -4.652376 0.242871 -0.190162 12 1 0 -5.049753 -0.125976 -1.116909 13 1 0 -5.276644 0.102097 0.673886 14 6 0 -0.660392 0.697698 3.810195 15 1 0 -0.231515 1.194301 4.660023 16 1 0 -0.943814 -0.328324 3.963341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078333 0.000000 3 C 1.505768 2.192392 0.000000 4 H 2.129070 2.542462 1.088449 0.000000 5 H 2.143655 3.076823 1.084713 1.748371 0.000000 6 C 2.532684 2.830161 1.550043 2.161842 2.161462 7 H 2.731265 2.591277 2.160552 2.507291 3.048716 8 H 2.778404 3.159150 2.164951 3.052571 2.491491 9 C 3.858114 4.211358 2.519107 2.713270 2.754857 10 H 4.238445 4.478831 2.866480 2.627876 3.211912 11 C 1.316499 2.073995 2.507718 3.185376 2.648564 12 H 2.094113 2.419890 3.488431 4.091138 3.719875 13 H 2.097741 3.047144 2.778045 3.501551 2.472383 14 C 4.832446 5.308048 3.515095 3.857329 3.421028 15 H 5.785311 6.260081 4.388642 4.557683 4.227766 16 H 4.936995 5.479573 3.802672 4.393657 3.589201 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084827 1.750821 0.000000 9 C 1.505934 2.132166 2.144785 0.000000 10 H 2.193490 2.505509 3.075857 1.077574 0.000000 11 C 3.593856 3.938761 3.556760 4.878827 5.361143 12 H 4.466454 4.642958 4.364354 5.835410 6.307201 13 H 3.915175 4.501460 3.784611 5.010228 5.556779 14 C 2.504338 3.233634 2.650083 1.316391 2.074441 15 H 3.486566 4.138394 3.721234 2.095225 2.423191 16 H 2.770275 3.569589 2.472084 2.096510 3.046531 11 12 13 14 15 11 C 0.000000 12 H 1.073694 0.000000 13 H 1.075224 1.819463 0.000000 14 C 5.669714 6.649909 5.612572 0.000000 15 H 6.631253 7.637506 6.521926 1.073665 0.000000 16 H 5.597435 6.535184 5.457032 1.075409 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 1.919301 -0.340197 -0.068207 2 1 0 2.113637 -1.275224 -0.568965 3 6 0 0.547473 -0.214918 0.539848 4 1 0 0.424143 -0.976769 1.307374 5 1 0 0.430567 0.748525 1.024319 6 6 0 -0.572753 -0.386128 -0.517702 7 1 0 -0.437433 -1.341114 -1.018878 8 1 0 -0.477440 0.391406 -1.268171 9 6 0 -1.933975 -0.342008 0.124923 10 1 0 -2.148586 -1.152720 0.801573 11 6 0 2.852833 0.587471 -0.034729 12 1 0 3.816034 0.442597 -0.486475 13 1 0 2.698657 1.540043 0.439553 14 6 0 -2.816782 0.619740 -0.044125 15 1 0 -3.759022 0.627384 0.470541 16 1 0 -2.637145 1.452116 -0.700924 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266536 1.4145445 1.3726439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679423130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692404598 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 -0.000079115 -0.000921995 -0.002051479 2 1 -0.001156685 0.000278706 0.000150707 3 6 -0.001432579 0.002202618 0.002552771 4 1 0.000607547 -0.000717498 -0.000202626 5 1 -0.000004341 -0.000537995 -0.000836293 6 6 0.001165982 -0.002166146 -0.002116325 7 1 -0.000077443 0.000026667 -0.000200129 8 1 -0.000149012 0.000870317 0.000615223 9 6 -0.001326472 0.001150172 0.002385520 10 1 0.000634141 -0.000515879 0.000371025 11 6 -0.000339993 -0.001342954 0.000467037 12 1 0.000866806 0.000237000 -0.000323863 13 1 0.000821420 0.001215295 0.000262710 14 6 -0.000188429 -0.000725898 0.000960109 15 1 0.000783993 0.000570067 -0.000877018 16 1 -0.000125821 0.000377523 -0.001157369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002552771 RMS 0.001051915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608681 RMS 0.000638382 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=-7.98493463D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10396 -0.10396 Iteration 1 RMS(Cart)= 0.06085843 RMS(Int)= 0.00133821 Iteration 2 RMS(Cart)= 0.00199252 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R2 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R3 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R4 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R5 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R6 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R7 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R8 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R9 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R10 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R11 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R12 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R13 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 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 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A2 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A3 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A4 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A5 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A6 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A7 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A8 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A9 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A10 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A11 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A12 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A13 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A14 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A15 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A16 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A17 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A18 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A19 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A20 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A21 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 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 1.08558 -0.00046 -0.02917 -0.09726 -0.12643 0.95914 D2 3.13991 0.00005 -0.02946 -0.08834 -0.11781 3.02210 D3 -1.01848 -0.00017 -0.02881 -0.09527 -0.12407 -1.14255 D4 -2.06444 -0.00045 -0.03177 -0.09536 -0.12713 -2.19157 D5 -0.01011 0.00006 -0.03205 -0.08645 -0.11851 -0.12862 D6 2.11468 -0.00016 -0.03140 -0.09337 -0.12476 1.98992 D7 -0.00909 0.00010 0.00002 0.00434 0.00435 -0.00474 D8 3.12483 0.00059 -0.00094 0.02470 0.02376 -3.13460 D9 3.14129 0.00009 0.00271 0.00233 0.00505 -3.13684 D10 -0.00798 0.00058 0.00176 0.02269 0.02445 0.01648 D11 0.97490 0.00012 -0.00286 -0.00056 -0.00342 0.97148 D12 -1.06694 0.00002 -0.00232 -0.00234 -0.00465 -1.07159 D13 3.08053 0.00046 -0.00342 0.00691 0.00349 3.08402 D14 -1.13397 0.00006 -0.00233 -0.00166 -0.00398 -1.13796 D15 3.10737 -0.00005 -0.00178 -0.00343 -0.00522 3.10215 D16 0.97166 0.00040 -0.00289 0.00582 0.00293 0.97458 D17 3.11639 -0.00043 -0.00166 -0.01022 -0.01188 3.10452 D18 1.07455 -0.00053 -0.00112 -0.01199 -0.01311 1.06144 D19 -1.06116 -0.00009 -0.00222 -0.00275 -0.00497 -1.06613 D20 -1.13792 -0.00040 0.02469 0.00200 0.02665 -1.11126 D21 1.95394 0.00033 0.02154 0.06643 0.08800 2.04194 D22 0.95932 -0.00029 0.02456 0.00732 0.03185 0.99117 D23 -2.23200 0.00045 0.02141 0.07175 0.09320 -2.13880 D24 3.02463 -0.00021 0.02429 0.00964 0.03388 3.05851 D25 -0.16670 0.00053 0.02114 0.07407 0.09523 -0.07147 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 0.03786 0.03492 -3.11921 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.170058 0.001800 NO RMS Displacement 0.060915 0.001200 NO Predicted change in Energy=-2.310694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476160 0.855850 -0.134112 2 1 0 -2.914359 1.018063 -1.039075 3 6 0 -2.853625 1.410905 1.121170 4 1 0 -2.652397 2.471527 0.988209 5 1 0 -3.535356 1.310652 1.957970 6 6 0 -1.523094 0.690394 1.464553 7 1 0 -0.855552 0.760221 0.609174 8 1 0 -1.725099 -0.360242 1.637294 9 6 0 -0.867790 1.305518 2.675513 10 1 0 -0.558246 2.331104 2.562110 11 6 0 -4.616216 0.201603 -0.185075 12 1 0 -5.012567 -0.176786 -1.108250 13 1 0 -5.209607 0.024319 0.693208 14 6 0 -0.649867 0.681291 3.812909 15 1 0 -0.168766 1.163590 4.642617 16 1 0 -0.925470 -0.347336 3.957973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077447 0.000000 3 C 1.507106 2.196514 0.000000 4 H 2.132746 2.508200 1.087700 0.000000 5 H 2.141764 3.074658 1.083993 1.751480 0.000000 6 C 2.529342 2.882905 1.551567 2.162098 2.162724 7 H 2.725657 2.649886 2.162828 2.510157 3.050176 8 H 2.771817 3.236822 2.162618 3.049609 2.484301 9 C 3.860024 4.250793 2.524010 2.718711 2.762390 10 H 4.237949 4.499320 2.862139 2.623423 3.204605 11 C 1.315433 2.071772 2.505078 3.222691 2.644029 12 H 2.091848 2.415558 3.485987 4.120571 3.714341 13 H 2.093022 3.042449 2.767024 3.551785 2.461177 14 C 4.857712 5.364987 3.554482 3.897948 3.487540 15 H 5.818135 6.311980 4.435112 4.608017 4.308467 16 H 4.969792 5.548918 3.854432 4.443846 3.682451 6 7 8 9 10 6 C 0.000000 7 H 1.087273 0.000000 8 H 1.083735 1.751736 0.000000 9 C 1.508053 2.137114 2.141876 0.000000 10 H 2.197156 2.523891 3.075740 1.077268 0.000000 11 C 3.539434 3.884003 3.463417 4.842756 5.343119 12 H 4.421282 4.594377 4.287087 5.804589 6.293014 13 H 3.824789 4.416607 3.630563 4.941900 5.518081 14 C 2.505470 3.211301 2.640874 1.315606 2.072384 15 H 3.486862 4.111332 3.711631 2.092434 2.417291 16 H 2.766077 3.527893 2.454613 2.092835 3.042586 11 12 13 14 15 11 C 0.000000 12 H 1.073557 0.000000 13 H 1.074674 1.823327 0.000000 14 C 5.652070 6.632288 5.563755 0.000000 15 H 6.634142 7.637505 6.504295 1.073540 0.000000 16 H 5.575643 6.511534 5.399134 1.074743 1.823248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931479 -0.345573 0.094325 2 1 0 -2.164418 -1.227267 0.668123 3 6 0 -0.560367 -0.325131 -0.530977 4 1 0 -0.425586 -1.216565 -1.139476 5 1 0 -0.454690 0.534125 -1.183323 6 6 0 0.556571 -0.282684 0.545131 7 1 0 0.425273 -1.124755 1.220291 8 1 0 0.450226 0.624399 1.128545 9 6 0 1.924270 -0.343387 -0.087275 10 1 0 2.145989 -1.252085 -0.621705 11 6 0 -2.821500 0.617662 -0.007687 12 1 0 -3.784260 0.552874 0.462866 13 1 0 -2.630855 1.509951 -0.575488 14 6 0 2.830555 0.607538 -0.015115 15 1 0 3.795215 0.509184 -0.475816 16 1 0 2.654807 1.519592 0.525573 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202696 1.4192852 1.3757240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088643015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692532100 A.U. after 13 cycles Convg = 0.5652D-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 0.000542439 0.000695416 -0.001354448 2 1 0.000001717 -0.000436190 0.000170422 3 6 -0.000509436 0.000917854 0.000715769 4 1 -0.000007750 -0.000509211 0.000015916 5 1 0.000079324 -0.000309003 -0.000210511 6 6 -0.001203430 -0.000291754 0.000118001 7 1 0.000106671 0.000363531 0.000496368 8 1 -0.000009438 0.000054685 0.000124271 9 6 0.002994891 -0.000069772 -0.001294132 10 1 -0.000883268 0.000213525 0.000488311 11 6 -0.001405638 -0.000106946 0.000046310 12 1 0.000414242 -0.000209041 0.000024898 13 1 0.000315785 -0.000012826 0.000208144 14 6 0.000924354 -0.000994748 0.000489877 15 1 -0.000710140 0.000458397 0.000019425 16 1 -0.000650322 0.000236081 -0.000058621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994891 RMS 0.000709313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292049 RMS 0.000396080 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= -1.28D-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=-3.41731634D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68729 0.32740 -0.01469 Iteration 1 RMS(Cart)= 0.01362620 RMS(Int)= 0.00010219 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 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R2 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R3 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R4 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R5 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R6 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R7 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R8 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R9 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R10 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R11 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R12 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R13 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 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 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A2 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A3 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A4 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A5 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A6 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A7 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A8 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A9 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A10 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A11 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A12 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A13 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A14 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A15 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A16 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A17 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A18 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A19 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A20 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A21 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 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 0.95914 0.00012 0.03541 -0.00782 0.02759 0.98674 D2 3.02210 0.00030 0.03268 -0.00143 0.03125 3.05335 D3 -1.14255 0.00020 0.03473 -0.00628 0.02844 -1.11411 D4 -2.19157 -0.00015 0.03526 -0.01797 0.01729 -2.17429 D5 -0.12862 0.00003 0.03253 -0.01158 0.02095 -0.10767 D6 1.98992 -0.00007 0.03458 -0.01644 0.01814 2.00805 D7 -0.00474 0.00019 -0.00136 0.00279 0.00143 -0.00330 D8 -3.13460 -0.00031 -0.00756 0.00047 -0.00709 3.14149 D9 -3.13684 0.00047 -0.00119 0.01332 0.01212 -3.12472 D10 0.01648 -0.00003 -0.00740 0.01100 0.00359 0.02007 D11 0.97148 0.00016 0.00067 0.00325 0.00392 0.97540 D12 -1.07159 0.00009 0.00113 0.00173 0.00285 -1.06874 D13 3.08402 -0.00005 -0.00157 0.00414 0.00257 3.08659 D14 -1.13796 0.00015 0.00092 0.00240 0.00332 -1.13463 D15 3.10215 0.00008 0.00138 0.00087 0.00225 3.10441 D16 0.97458 -0.00007 -0.00132 0.00329 0.00197 0.97655 D17 3.10452 -0.00001 0.00348 -0.00322 0.00026 3.10477 D18 1.06144 -0.00008 0.00394 -0.00475 -0.00081 1.06063 D19 -1.06613 -0.00023 0.00124 -0.00234 -0.00110 -1.06723 D20 -1.11126 0.00039 -0.00484 0.00911 0.00428 -1.10698 D21 2.04194 -0.00041 -0.02447 -0.00091 -0.02540 2.01654 D22 0.99117 0.00052 -0.00649 0.01082 0.00434 0.99552 D23 -2.13880 -0.00028 -0.02612 0.00080 -0.02534 -2.16415 D24 3.05851 0.00022 -0.00716 0.01063 0.00349 3.06200 D25 -0.07147 -0.00058 -0.02679 0.00061 -0.02620 -0.09767 D26 3.12982 0.00108 0.01897 0.00747 0.02642 -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 -3.11921 -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 0.041876 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.475446 0.852296 -0.133232 2 1 0 -2.907072 0.995903 -1.036849 3 6 0 -2.852271 1.409392 1.123117 4 1 0 -2.658270 2.471104 0.994189 5 1 0 -3.530308 1.298225 1.961170 6 6 0 -1.515066 0.695966 1.457192 7 1 0 -0.851283 0.777173 0.600339 8 1 0 -1.709634 -0.356919 1.623747 9 6 0 -0.854678 1.304991 2.670041 10 1 0 -0.553620 2.333963 2.566799 11 6 0 -4.621196 0.206402 -0.180085 12 1 0 -5.014175 -0.183957 -1.099499 13 1 0 -5.216228 0.043347 0.699833 14 6 0 -0.652522 0.677897 3.809538 15 1 0 -0.189007 1.161700 4.648139 16 1 0 -0.943395 -0.346811 3.951752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077124 0.000000 3 C 1.509011 2.199870 0.000000 4 H 2.135273 2.522545 1.086964 0.000000 5 H 2.142050 3.077002 1.083710 1.752469 0.000000 6 C 2.529225 2.871913 1.551998 2.161574 2.162848 7 H 2.725803 2.637138 2.162625 2.507932 3.049678 8 H 2.768984 3.216016 2.162430 3.048601 2.483589 9 C 3.864155 4.248399 2.528686 2.724196 2.767949 10 H 4.245299 4.507263 2.867550 2.630867 3.209394 11 C 1.316100 2.072578 2.504919 3.218831 2.639525 12 H 2.091693 2.415756 3.486059 4.121063 3.710313 13 H 2.092538 3.042306 2.762886 3.538897 2.451125 14 C 4.852293 5.354586 3.548357 3.894201 3.476050 15 H 5.810157 6.303527 4.424942 4.600343 4.289841 16 H 4.953406 5.526758 3.837868 4.430420 3.655227 6 7 8 9 10 6 C 0.000000 7 H 1.086922 0.000000 8 H 1.083589 1.752226 0.000000 9 C 1.509313 2.135947 2.141874 0.000000 10 H 2.199691 2.525700 3.076778 1.077069 0.000000 11 C 3.545194 3.891926 3.471072 4.849410 5.349492 12 H 4.422070 4.598140 4.285555 5.807565 6.299064 13 H 3.833811 4.427318 3.648292 4.949402 5.520180 14 C 2.505562 3.216880 2.639320 1.316270 2.072857 15 H 3.486759 4.119606 3.710183 2.092014 2.416428 16 H 2.763516 3.536070 2.450884 2.092631 3.042461 11 12 13 14 15 11 C 0.000000 12 H 1.073375 0.000000 13 H 1.074665 1.824853 0.000000 14 C 5.647103 6.623100 5.558806 0.000000 15 H 6.623341 7.624197 6.489436 1.073389 0.000000 16 H 5.559168 6.489446 5.383707 1.074643 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 -1.930598 -0.346557 0.089927 2 1 0 -2.157595 -1.231605 0.660331 3 6 0 -0.558825 -0.310859 -0.537830 4 1 0 -0.425545 -1.182851 -1.172934 5 1 0 -0.452537 0.569369 -1.160990 6 6 0 0.557921 -0.304590 0.539916 7 1 0 0.425849 -1.168598 1.186017 8 1 0 0.451557 0.583112 1.152154 9 6 0 1.929422 -0.346175 -0.088800 10 1 0 2.153381 -1.234428 -0.655303 11 6 0 -2.822542 0.617012 -0.000002 12 1 0 -3.780659 0.548469 0.479005 13 1 0 -2.632637 1.514620 -0.559592 14 6 0 2.824560 0.615020 -0.002769 15 1 0 3.782907 0.541309 -0.480577 16 1 0 2.635646 1.517496 0.549234 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418575 1.4204302 1.3763383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647485466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles Convg = 0.9344D-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 0.000184416 -0.000163980 0.000058207 2 1 0.000016698 0.000024206 0.000089555 3 6 -0.000136588 0.000397635 -0.000039910 4 1 -0.000109549 -0.000004093 -0.000014863 5 1 -0.000012927 -0.000022011 -0.000092793 6 6 0.000051960 -0.000223192 0.000197975 7 1 0.000020884 0.000081101 0.000061309 8 1 0.000084158 -0.000058264 0.000040936 9 6 -0.000010720 -0.000106639 -0.000043469 10 1 0.000125054 -0.000056679 -0.000053432 11 6 -0.000088187 0.000031182 0.000067457 12 1 -0.000036891 0.000042907 -0.000013936 13 1 0.000077630 -0.000028948 -0.000023793 14 6 -0.000374821 0.000089900 -0.000092869 15 1 0.000024795 0.000020699 -0.000032945 16 1 0.000184090 -0.000023825 -0.000107429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397635 RMS 0.000116566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318762 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 2.6013D-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 0.23320 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=-1.40308930D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92067 0.05449 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288685 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 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R2 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R3 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R4 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R5 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R6 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R7 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R8 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R9 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R10 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R11 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R12 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R13 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 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 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A2 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A3 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A4 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A5 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A6 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A7 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A8 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A9 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A10 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A11 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A12 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A13 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A14 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A15 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A16 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A17 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A18 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A19 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A20 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A21 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 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 0.98674 0.00001 0.00494 -0.00314 0.00180 0.98854 D2 3.05335 -0.00002 0.00447 -0.00279 0.00167 3.05503 D3 -1.11411 -0.00006 0.00476 -0.00420 0.00056 -1.11355 D4 -2.17429 0.00005 0.00612 -0.00192 0.00420 -2.17008 D5 -0.10767 0.00003 0.00566 -0.00158 0.00408 -0.10359 D6 2.00805 -0.00002 0.00595 -0.00298 0.00296 2.01102 D7 -0.00330 -0.00003 -0.00022 0.00007 -0.00015 -0.00345 D8 3.14149 -0.00003 0.00010 -0.00101 -0.00091 3.14058 D9 -3.12472 -0.00007 -0.00146 -0.00118 -0.00264 -3.12736 D10 0.02007 -0.00007 -0.00113 -0.00227 -0.00340 0.01667 D11 0.97540 0.00007 0.00016 0.00265 0.00282 0.97822 D12 -1.06874 0.00001 0.00021 0.00170 0.00191 -1.06683 D13 3.08659 0.00001 0.00018 0.00120 0.00138 3.08796 D14 -1.13463 0.00007 0.00015 0.00212 0.00227 -1.13237 D15 3.10441 0.00001 0.00019 0.00117 0.00136 3.10577 D16 0.97655 0.00001 0.00017 0.00066 0.00083 0.97738 D17 3.10477 -0.00001 0.00050 0.00064 0.00114 3.10591 D18 1.06063 -0.00007 0.00054 -0.00031 0.00023 1.06086 D19 -1.06723 -0.00007 0.00051 -0.00081 -0.00030 -1.06753 D20 -1.10698 0.00001 -0.00437 -0.00104 -0.00542 -1.11240 D21 2.01654 0.00003 -0.00311 -0.00291 -0.00602 2.01052 D22 0.99552 -0.00002 -0.00449 -0.00183 -0.00632 0.98920 D23 -2.16415 0.00000 -0.00323 -0.00370 -0.00693 -2.17107 D24 3.06200 -0.00007 -0.00443 -0.00228 -0.00671 3.05529 D25 -0.09767 -0.00004 -0.00317 -0.00414 -0.00732 -0.10498 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 0.009692 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474654 0.850889 -0.132449 2 1 0 -2.906401 0.994095 -1.036087 3 6 0 -2.851940 1.409583 1.123216 4 1 0 -2.660339 2.471642 0.994179 5 1 0 -3.529762 1.296781 1.961093 6 6 0 -1.513646 0.696898 1.456223 7 1 0 -0.849872 0.780952 0.599737 8 1 0 -1.705981 -0.356662 1.621466 9 6 0 -0.853491 1.305010 2.669081 10 1 0 -0.548492 2.332747 2.565494 11 6 0 -4.621307 0.206363 -0.178414 12 1 0 -5.015620 -0.183435 -1.097497 13 1 0 -5.215182 0.043506 0.702227 14 6 0 -0.656633 0.678108 3.809401 15 1 0 -0.193363 1.160980 4.648653 16 1 0 -0.947488 -0.346785 3.949867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508843 2.199588 0.000000 4 H 2.135238 2.523028 1.086891 0.000000 5 H 2.141209 3.076245 1.083607 1.752460 0.000000 6 C 2.528467 2.870488 1.552367 2.162893 2.163210 7 H 2.725888 2.636411 2.162749 2.508348 3.049784 8 H 2.768140 3.213742 2.163584 3.050179 2.485035 9 C 3.863326 4.247279 2.528721 2.725991 2.768346 10 H 4.247026 4.508117 2.870239 2.635948 3.213488 11 C 1.316184 2.072927 2.504524 3.217431 2.637797 12 H 2.091823 2.416434 3.485798 4.119696 3.708610 13 H 2.092365 3.042338 2.761940 3.536708 2.448690 14 C 4.848637 5.351641 3.545422 3.893209 3.471869 15 H 5.807061 6.301166 4.422503 4.599889 4.286371 16 H 4.948363 5.522232 3.834282 4.428711 3.650298 6 7 8 9 10 6 C 0.000000 7 H 1.086844 0.000000 8 H 1.083645 1.752432 0.000000 9 C 1.508850 2.134675 2.141353 0.000000 10 H 2.199548 2.522519 3.076344 1.077032 0.000000 11 C 3.545450 3.893506 3.472130 4.848885 5.351483 12 H 4.422702 4.600446 4.286779 5.807400 6.301105 13 H 3.833640 4.428347 3.649606 4.948156 5.521810 14 C 2.504450 3.217121 2.637981 1.316088 2.072879 15 H 3.485703 4.119362 3.708788 2.091702 2.416341 16 H 2.761896 3.536198 2.448849 2.092289 3.042298 11 12 13 14 15 11 C 0.000000 12 H 1.073377 0.000000 13 H 1.074587 1.824920 0.000000 14 C 5.643036 6.619719 5.553163 0.000000 15 H 6.619558 7.621014 6.483956 1.073372 0.000000 16 H 5.553884 6.484772 5.377054 1.074585 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 -1.929535 -0.346455 0.089416 2 1 0 -2.156524 -1.233667 0.656258 3 6 0 -0.558380 -0.308982 -0.539183 4 1 0 -0.426571 -1.177335 -1.179434 5 1 0 -0.452336 0.574794 -1.157163 6 6 0 0.558327 -0.308692 0.539154 7 1 0 0.426872 -1.177146 1.179262 8 1 0 0.452284 0.574965 1.157370 9 6 0 1.929668 -0.346561 -0.089032 10 1 0 2.156312 -1.233660 -0.656207 11 6 0 -2.821581 0.617334 0.001646 12 1 0 -3.780390 0.547006 0.479012 13 1 0 -2.630481 1.517076 -0.553948 14 6 0 2.821454 0.617408 -0.002017 15 1 0 3.780076 0.547057 -0.479741 16 1 0 2.631040 1.516598 0.554699 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175479 1.4218645 1.3774187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947678536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602060 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 -0.000148239 0.000039789 -0.000008962 2 1 0.000007267 -0.000002301 0.000000034 3 6 -0.000021671 -0.000104630 -0.000007822 4 1 0.000030552 -0.000019573 -0.000000400 5 1 0.000014757 0.000015411 0.000030388 6 6 0.000175162 0.000042798 0.000034775 7 1 -0.000034715 -0.000017269 -0.000083145 8 1 -0.000052066 0.000031470 -0.000025724 9 6 -0.000154941 0.000013178 0.000043636 10 1 0.000006005 -0.000003504 -0.000003691 11 6 0.000126358 -0.000003547 -0.000015405 12 1 -0.000008887 -0.000016710 0.000004911 13 1 -0.000017247 0.000026072 -0.000011093 14 6 0.000142776 -0.000010304 -0.000013414 15 1 -0.000008383 -0.000012613 0.000027343 16 1 -0.000056730 0.000021733 0.000028570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175162 RMS 0.000056711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089408 RMS 0.000029783 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 6.1105D-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=-1.65855229D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73810 0.24623 0.01493 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094449 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 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R2 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R3 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R4 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R5 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R6 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R7 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R8 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R9 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R10 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R11 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R12 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R13 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 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 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A2 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A3 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A4 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A5 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A6 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A7 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A8 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A9 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A10 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A11 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A12 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A13 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A14 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A15 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A16 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A17 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A18 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A19 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A20 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A21 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 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 0.98854 -0.00001 0.00053 -0.00088 -0.00035 0.98818 D2 3.05503 0.00001 0.00051 -0.00081 -0.00030 3.05473 D3 -1.11355 0.00002 0.00082 -0.00082 -0.00001 -1.11355 D4 -2.17008 -0.00003 0.00018 -0.00167 -0.00149 -2.17158 D5 -0.10359 -0.00001 0.00016 -0.00160 -0.00144 -0.10503 D6 2.01102 0.00000 0.00047 -0.00162 -0.00115 2.00987 D7 -0.00345 0.00000 0.00001 -0.00041 -0.00040 -0.00385 D8 3.14058 0.00002 0.00037 -0.00033 0.00004 3.14063 D9 -3.12736 0.00002 0.00037 0.00042 0.00079 -3.12657 D10 0.01667 0.00004 0.00074 0.00049 0.00123 0.01790 D11 0.97822 -0.00004 -0.00067 -0.00014 -0.00080 0.97741 D12 -1.06683 0.00000 -0.00044 -0.00001 -0.00045 -1.06728 D13 3.08796 0.00000 -0.00025 -0.00002 -0.00027 3.08770 D14 -1.13237 -0.00003 -0.00054 -0.00001 -0.00055 -1.13292 D15 3.10577 0.00001 -0.00031 0.00011 -0.00020 3.10557 D16 0.97738 0.00001 -0.00012 0.00011 -0.00001 0.97737 D17 3.10591 -0.00001 -0.00022 -0.00011 -0.00033 3.10558 D18 1.06086 0.00003 0.00001 0.00001 0.00003 1.06089 D19 -1.06753 0.00003 0.00020 0.00001 0.00021 -1.06732 D20 -1.11240 -0.00003 0.00020 -0.00210 -0.00190 -1.11430 D21 2.01052 -0.00001 0.00092 -0.00179 -0.00087 2.00965 D22 0.98920 -0.00004 0.00044 -0.00224 -0.00180 0.98740 D23 -2.17107 -0.00002 0.00116 -0.00193 -0.00077 -2.17184 D24 3.05529 0.00002 0.00057 -0.00192 -0.00135 3.05393 D25 -0.10498 0.00004 0.00129 -0.00161 -0.00032 -0.10530 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 0.004050 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-3.104672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474992 0.851563 -0.132300 2 1 0 -2.906856 0.995439 -1.035911 3 6 0 -2.852017 1.409564 1.123535 4 1 0 -2.660269 2.471630 0.994826 5 1 0 -3.529525 1.296621 1.961666 6 6 0 -1.513554 0.696925 1.455968 7 1 0 -0.850326 0.780923 0.598992 8 1 0 -1.706236 -0.356579 1.621049 9 6 0 -0.853256 1.304863 2.668836 10 1 0 -0.546854 2.332128 2.564685 11 6 0 -4.620918 0.205902 -0.178406 12 1 0 -5.015047 -0.183924 -1.097566 13 1 0 -5.214699 0.042367 0.702166 14 6 0 -0.656774 0.678235 3.809387 15 1 0 -0.193216 1.160984 4.648568 16 1 0 -0.949631 -0.345970 3.950694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077029 0.000000 3 C 1.508836 2.199481 0.000000 4 H 2.135135 2.522665 1.086884 0.000000 5 H 2.141436 3.076345 1.083623 1.752437 0.000000 6 C 2.528586 2.870516 1.552369 2.162680 2.163217 7 H 2.725554 2.635952 2.162661 2.508200 3.049743 8 H 2.768093 3.213857 2.163237 3.049770 2.484647 9 C 3.863333 4.247137 2.528629 2.725610 2.768135 10 H 4.247327 4.507842 2.870855 2.636368 3.214379 11 C 1.316112 2.072846 2.504569 3.217785 2.638317 12 H 2.091827 2.416437 3.485856 4.120079 3.709136 13 H 2.092299 3.042269 2.762073 3.537243 2.449348 14 C 4.848638 5.351673 3.545100 3.892559 3.471192 15 H 5.807107 6.301155 4.422315 4.599345 4.285884 16 H 4.947967 5.522349 3.833249 4.427450 3.648313 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.083627 1.752454 0.000000 9 C 1.508852 2.135130 2.141453 0.000000 10 H 2.199466 2.522356 3.076322 1.077035 0.000000 11 C 3.545137 3.892604 3.471282 4.848689 5.351951 12 H 4.422316 4.599363 4.285896 5.807131 6.301376 13 H 3.833424 4.427625 3.648673 4.948118 5.522749 14 C 2.504597 3.217864 2.638377 1.316102 2.072855 15 H 3.485878 4.120111 3.709191 2.091816 2.416446 16 H 2.762119 3.537465 2.449451 2.092294 3.042279 11 12 13 14 15 11 C 0.000000 12 H 1.073386 0.000000 13 H 1.074582 1.824857 0.000000 14 C 5.642697 6.619369 5.552822 0.000000 15 H 6.619396 7.620819 6.483879 1.073386 0.000000 16 H 5.552691 6.483733 5.375365 1.074583 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 1.929618 -0.346677 -0.088562 2 1 0 2.156617 -1.234338 -0.654707 3 6 0 0.558194 -0.308666 0.539400 4 1 0 0.426006 -1.176823 1.179828 5 1 0 0.451757 0.575277 1.157100 6 6 0 -0.558188 -0.308934 -0.539275 7 1 0 -0.425994 -1.177448 -1.179231 8 1 0 -0.451750 0.574681 -1.157452 9 6 0 -1.929648 -0.346639 0.088664 10 1 0 -2.156880 -1.234357 0.654638 11 6 0 2.821365 0.617415 -0.002165 12 1 0 3.780117 0.546887 -0.479635 13 1 0 2.630303 1.517597 0.552718 14 6 0 -2.821330 0.617473 0.001983 15 1 0 -3.780116 0.547106 0.479411 16 1 0 -2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153226 1.4220077 1.3774918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966343044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602357 A.U. after 14 cycles Convg = 0.2312D-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 0.000006692 -0.000031291 0.000004819 2 1 -0.000004424 0.000014702 -0.000005420 3 6 -0.000037791 0.000022137 -0.000008581 4 1 0.000010023 0.000000052 0.000006792 5 1 0.000007505 0.000000289 0.000004278 6 6 0.000041378 -0.000017154 0.000012898 7 1 -0.000009787 -0.000002783 -0.000001741 8 1 -0.000009467 0.000005374 -0.000006926 9 6 0.000014791 0.000003159 -0.000023655 10 1 -0.000007083 0.000002622 0.000006349 11 6 0.000003130 -0.000000215 -0.000010606 12 1 -0.000000339 -0.000001456 0.000002098 13 1 -0.000006197 0.000004317 0.000002413 14 6 -0.000018650 0.000010941 0.000020811 15 1 0.000005239 -0.000004570 -0.000002203 16 1 0.000004981 -0.000006124 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041378 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023270 RMS 0.000005991 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=-7.82905109D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86397 0.09371 0.03947 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026545 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 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R2 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R3 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R4 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R5 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R6 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R7 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R8 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R9 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R10 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R11 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 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 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A2 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A3 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A4 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A5 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A6 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A7 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A8 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A9 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A10 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A11 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A12 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A13 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A14 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A15 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A16 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A17 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A18 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A19 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A20 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A21 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 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 0.98818 -0.00001 -0.00018 -0.00064 -0.00082 0.98736 D2 3.05473 0.00000 -0.00019 -0.00053 -0.00072 3.05401 D3 -1.11355 0.00000 -0.00018 -0.00057 -0.00075 -1.11430 D4 -2.17158 0.00000 -0.00010 -0.00033 -0.00044 -2.17201 D5 -0.10503 0.00001 -0.00011 -0.00022 -0.00033 -0.10536 D6 2.00987 0.00000 -0.00010 -0.00026 -0.00036 2.00951 D7 -0.00385 0.00000 0.00006 0.00021 0.00027 -0.00357 D8 3.14063 0.00001 0.00007 0.00037 0.00044 3.14107 D9 -3.12657 0.00000 -0.00003 -0.00010 -0.00013 -3.12670 D10 0.01790 0.00000 -0.00002 0.00006 0.00004 0.01794 D11 0.97741 0.00000 -0.00002 -0.00019 -0.00021 0.97720 D12 -1.06728 0.00000 -0.00003 -0.00010 -0.00013 -1.06741 D13 3.08770 0.00000 -0.00003 -0.00010 -0.00012 3.08757 D14 -1.13292 -0.00001 -0.00003 -0.00019 -0.00023 -1.13314 D15 3.10557 0.00000 -0.00004 -0.00011 -0.00015 3.10543 D16 0.97737 0.00000 -0.00004 -0.00010 -0.00014 0.97723 D17 3.10558 0.00000 -0.00001 -0.00015 -0.00016 3.10542 D18 1.06089 0.00000 -0.00002 -0.00006 -0.00008 1.06080 D19 -1.06732 0.00000 -0.00002 -0.00006 -0.00007 -1.06739 D20 -1.11430 0.00000 0.00049 -0.00033 0.00016 -1.11414 D21 2.00965 0.00000 0.00050 -0.00070 -0.00020 2.00945 D22 0.98740 0.00000 0.00052 -0.00037 0.00015 0.98755 D23 -2.17184 -0.00001 0.00053 -0.00073 -0.00021 -2.17205 D24 3.05393 0.00001 0.00048 -0.00020 0.00028 3.05421 D25 -0.10530 0.00000 0.00049 -0.00056 -0.00008 -0.10538 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 0.001336 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945845D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5524 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5377 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6984 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.7558 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6124 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.3082 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3741 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6825 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7738 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0016 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.7718 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.0029 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3761 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.6831 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.6103 -DE/DX = 0.0 ! ! A15 A(8,6,9) 110.3082 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5348 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.7579 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6998 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8615 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8076 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3307 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8612 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8081 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3305 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 56.6187 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 175.0229 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -63.802 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) -124.4221 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -6.0179 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 115.1572 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -0.2205 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 179.9446 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -179.1393 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 1.0257 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 56.0017 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -61.1507 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 176.9121 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -64.9113 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 177.9363 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 55.9991 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 177.9367 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 60.7843 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -61.1529 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -63.8444 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 115.1447 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 56.5737 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -124.4372 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 174.9775 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) -6.0334 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -179.1432 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 1.0103 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1933 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.9602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474992 0.851563 -0.132300 2 1 0 -2.906856 0.995439 -1.035911 3 6 0 -2.852017 1.409564 1.123535 4 1 0 -2.660269 2.471630 0.994826 5 1 0 -3.529525 1.296621 1.961666 6 6 0 -1.513554 0.696925 1.455968 7 1 0 -0.850326 0.780923 0.598992 8 1 0 -1.706236 -0.356579 1.621049 9 6 0 -0.853256 1.304863 2.668836 10 1 0 -0.546854 2.332128 2.564685 11 6 0 -4.620918 0.205902 -0.178406 12 1 0 -5.015047 -0.183924 -1.097566 13 1 0 -5.214699 0.042367 0.702166 14 6 0 -0.656774 0.678235 3.809387 15 1 0 -0.193216 1.160984 4.648568 16 1 0 -0.949631 -0.345970 3.950694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077029 0.000000 3 C 1.508836 2.199481 0.000000 4 H 2.135135 2.522665 1.086884 0.000000 5 H 2.141436 3.076345 1.083623 1.752437 0.000000 6 C 2.528586 2.870516 1.552369 2.162680 2.163217 7 H 2.725554 2.635952 2.162661 2.508200 3.049743 8 H 2.768093 3.213857 2.163237 3.049770 2.484647 9 C 3.863333 4.247137 2.528629 2.725610 2.768135 10 H 4.247327 4.507842 2.870855 2.636368 3.214379 11 C 1.316112 2.072846 2.504569 3.217785 2.638317 12 H 2.091827 2.416437 3.485856 4.120079 3.709136 13 H 2.092299 3.042269 2.762073 3.537243 2.449348 14 C 4.848638 5.351673 3.545100 3.892559 3.471192 15 H 5.807107 6.301155 4.422315 4.599345 4.285884 16 H 4.947967 5.522349 3.833249 4.427450 3.648313 6 7 8 9 10 6 C 0.000000 7 H 1.086892 0.000000 8 H 1.083627 1.752454 0.000000 9 C 1.508852 2.135130 2.141453 0.000000 10 H 2.199466 2.522356 3.076322 1.077035 0.000000 11 C 3.545137 3.892604 3.471282 4.848689 5.351951 12 H 4.422316 4.599363 4.285896 5.807131 6.301376 13 H 3.833424 4.427625 3.648673 4.948118 5.522749 14 C 2.504597 3.217864 2.638377 1.316102 2.072855 15 H 3.485878 4.120111 3.709191 2.091816 2.416446 16 H 2.762119 3.537465 2.449451 2.092294 3.042279 11 12 13 14 15 11 C 0.000000 12 H 1.073386 0.000000 13 H 1.074582 1.824857 0.000000 14 C 5.642697 6.619369 5.552822 0.000000 15 H 6.619396 7.620819 6.483879 1.073386 0.000000 16 H 5.552691 6.483733 5.375365 1.074583 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 1.929618 -0.346677 -0.088562 2 1 0 2.156617 -1.234338 -0.654707 3 6 0 0.558194 -0.308666 0.539400 4 1 0 0.426006 -1.176823 1.179828 5 1 0 0.451757 0.575277 1.157100 6 6 0 -0.558188 -0.308934 -0.539275 7 1 0 -0.425994 -1.177448 -1.179231 8 1 0 -0.451750 0.574681 -1.157452 9 6 0 -1.929648 -0.346639 0.088664 10 1 0 -2.156880 -1.234357 0.654638 11 6 0 2.821365 0.617415 -0.002165 12 1 0 3.780117 0.546887 -0.479635 13 1 0 2.630303 1.517597 0.552718 14 6 0 -2.821330 0.617473 0.001983 15 1 0 -3.780116 0.547106 0.479411 16 1 0 -2.630120 1.517595 -0.552948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153226 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 5.269491 0.397885 0.272571 -0.048116 -0.047385 -0.081852 2 H 0.397885 0.460073 -0.040296 -0.000487 0.002134 -0.000070 3 C 0.272571 -0.040296 5.464882 0.385499 0.389219 0.233666 4 H -0.048116 -0.000487 0.385499 0.512176 -0.022515 -0.050088 5 H -0.047385 0.002134 0.389219 -0.022515 0.488039 -0.042661 6 C -0.081852 -0.000070 0.233666 -0.050088 -0.042661 5.464885 7 H 0.000339 0.001578 -0.050093 -0.000966 0.003074 0.385500 8 H 0.000412 0.000191 -0.042660 0.003074 -0.001120 0.389220 9 C 0.004569 -0.000063 -0.081844 0.000340 0.000412 0.272577 10 H -0.000063 0.000002 -0.000068 0.001576 0.000191 -0.040299 11 C 0.545299 -0.040748 -0.079769 0.000964 0.001736 0.000821 12 H -0.051327 -0.002133 0.002631 -0.000062 0.000057 -0.000068 13 H -0.054733 0.002314 -0.001870 0.000058 0.002200 0.000055 14 C -0.000035 0.000000 0.000820 0.000192 0.000842 -0.079764 15 H 0.000001 0.000000 -0.000068 0.000000 -0.000009 0.002631 16 H -0.000002 0.000000 0.000055 0.000004 0.000054 -0.001870 7 8 9 10 11 12 1 C 0.000339 0.000412 0.004569 -0.000063 0.545299 -0.051327 2 H 0.001578 0.000191 -0.000063 0.000002 -0.040748 -0.002133 3 C -0.050093 -0.042660 -0.081844 -0.000068 -0.079769 0.002631 4 H -0.000966 0.003074 0.000340 0.001576 0.000964 -0.000062 5 H 0.003074 -0.001120 0.000412 0.000191 0.001736 0.000057 6 C 0.385500 0.389220 0.272577 -0.040299 0.000821 -0.000068 7 H 0.512187 -0.022515 -0.048115 -0.000488 0.000192 0.000000 8 H -0.022515 0.488035 -0.047384 0.002134 0.000842 -0.000009 9 C -0.048115 -0.047384 5.269472 0.397885 -0.000035 0.000001 10 H -0.000488 0.002134 0.397885 0.460075 0.000000 0.000000 11 C 0.000192 0.000842 -0.000035 0.000000 5.194358 0.396082 12 H 0.000000 -0.000009 0.000001 0.000000 0.396082 0.466465 13 H 0.000004 0.000054 -0.000002 0.000000 0.399770 -0.021613 14 C 0.000965 0.001737 0.545297 -0.040747 0.000000 0.000000 15 H -0.000062 0.000057 -0.051328 -0.002133 0.000000 0.000000 16 H 0.000058 0.002200 -0.054733 0.002314 0.000000 0.000000 13 14 15 16 1 C -0.054733 -0.000035 0.000001 -0.000002 2 H 0.002314 0.000000 0.000000 0.000000 3 C -0.001870 0.000820 -0.000068 0.000055 4 H 0.000058 0.000192 0.000000 0.000004 5 H 0.002200 0.000842 -0.000009 0.000054 6 C 0.000055 -0.079764 0.002631 -0.001870 7 H 0.000004 0.000965 -0.000062 0.000058 8 H 0.000054 0.001737 0.000057 0.002200 9 C -0.000002 0.545297 -0.051328 -0.054733 10 H 0.000000 -0.040747 -0.002133 0.002314 11 C 0.399770 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.468199 0.000000 0.000000 0.000000 14 C 0.000000 5.194355 0.396082 0.399771 15 H 0.000000 0.396082 0.466463 -0.021613 16 H 0.000000 0.399771 -0.021613 0.468198 Mulliken atomic charges: 1 1 C -0.207053 2 H 0.219620 3 C -0.452675 4 H 0.218353 5 H 0.225731 6 C -0.452684 7 H 0.218343 8 H 0.225731 9 C -0.207048 10 H 0.219622 11 C -0.419511 12 H 0.209977 13 H 0.205564 14 C -0.419514 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 0.012567 3 C -0.008591 6 C -0.008610 9 C 0.012574 11 C -0.003970 14 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= 2.132966343044D+02 E-N=-9.647740047382D+02 KE= 2.312830152189D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|13-Feb-2011|0||# opt hf /3-21g geom=connectivity||anti trail 4||0,1|C,-3.4749917712,0.85156339 55,-0.1323001157|H,-2.9068563204,0.9954387574,-1.0359112443|C,-2.85201 68912,1.4095643704,1.123535049|H,-2.6602687292,2.4716303438,0.99482581 13|H,-3.5295252942,1.2966208447,1.961666469|C,-1.5135539716,0.69692467 73,1.4559675266|H,-0.8503261608,0.7809232556,0.5989916004|H,-1.7062359 982,-0.3565785668,1.6210491016|C,-0.8532560873,1.3048628039,2.66883638 15|H,-0.5468543502,2.3321281541,2.5646845692|C,-4.6209184551,0.2059023 869,-0.178405897|H,-5.0150468837,-0.1839244741,-1.0975655317|H,-5.2146 991836,0.0423665835,0.7021663188|C,-0.6567736894,0.6782349897,3.809386 9349|H,-0.1932159791,1.1609842555,4.6485682137|H,-0.949631075,-0.34596 99975,3.9506940328||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926024 |RMSD=2.312e-009|RMSF=1.296e-005|Dipole=0.0392094,0.0524243,-0.0451163 |Quadrupole=-1.0636561,0.0770573,0.9865989,1.5987789,-0.2761174,-0.146 2132|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 14:40:37 2011.