Entering Link 1 = C:\G09W\l1.exe PID= 3904. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\desktop\1.PhysComp\hexadiene_anti_opt.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; -------------- react_anti_maw -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.72832 -0.05379 0.31129 H -0.64948 -0.15964 1.3732 H 0.20925 0.27615 -0.08489 C -1.10053 -1.41124 -0.31372 H -1.17907 -1.3055 -1.37557 H -2.03826 -1.74098 0.08224 C -1.81925 0.98084 -0.0219 C -1.4964 2.29154 -0.14315 H -2.8325 0.66476 -0.15773 H -2.25482 3.01006 -0.37456 H -0.48321 2.60788 -0.00744 C -0.01007 -2.44627 0.01974 C -0.33387 -3.75666 0.14051 H 1.00322 -2.13082 0.15606 H 0.42373 -4.47589 0.37208 H -1.34721 -4.07201 0.00428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0701 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5401 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3553 estimate D2E/DX2 ! ! R9 R(7,9) 1.0701 estimate D2E/DX2 ! ! R10 R(8,10) 1.0701 estimate D2E/DX2 ! ! R11 R(8,11) 1.0701 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4739 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4723 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4724 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4696 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4785 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4605 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4741 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4669 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4751 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4734 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4673 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4705 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0218 estimate D2E/DX2 ! ! A14 A(1,7,9) 119.9864 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.9917 estimate D2E/DX2 ! ! A16 A(7,8,10) 119.9924 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0067 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0009 estimate D2E/DX2 ! ! A19 A(4,12,13) 119.9994 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0009 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9997 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.005 estimate D2E/DX2 ! ! A23 A(12,13,16) 119.9952 estimate D2E/DX2 ! ! A24 A(15,13,16) 119.9998 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9821 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0161 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -59.9828 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -59.979 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9809 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0202 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0224 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -59.9794 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -179.9783 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0071 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -89.9933 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -30.0015 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 149.9981 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -149.9974 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 30.0022 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 150.0091 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -29.9908 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -89.9875 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 90.0126 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 30.0124 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -149.9876 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9925 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0038 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0079 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9958 estimate D2E/DX2 ! ! D26 D(4,12,13,15) 179.9935 estimate D2E/DX2 ! ! D27 D(4,12,13,16) -0.0074 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0066 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9925 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 -0.728320 -0.053791 0.311289 2 1 0 -0.649479 -0.159636 1.373204 3 1 0 0.209254 0.276151 -0.084887 4 6 0 -1.100529 -1.411238 -0.313715 5 1 0 -1.179065 -1.305504 -1.375574 6 1 0 -2.038256 -1.740977 0.082235 7 6 0 -1.819253 0.980842 -0.021904 8 6 0 -1.496401 2.291537 -0.143154 9 1 0 -2.832495 0.664760 -0.157729 10 1 0 -2.254822 3.010056 -0.374562 11 1 0 -0.483208 2.607879 -0.007443 12 6 0 -0.010071 -2.446275 0.019735 13 6 0 -0.333872 -3.756655 0.140506 14 1 0 1.003216 -2.130822 0.156061 15 1 0 0.423726 -4.475890 0.372083 16 1 0 -1.347214 -4.072014 0.004282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070086 0.000000 3 H 1.069982 1.747388 0.000000 4 C 1.540076 2.148407 2.148296 0.000000 5 H 2.148363 3.024774 2.468792 1.069996 0.000000 6 H 2.148254 2.468996 3.024572 1.069970 1.747299 7 C 1.540005 2.148345 2.148347 2.514710 2.733065 8 C 2.509388 3.004142 2.640915 3.727781 3.815529 9 H 2.272410 2.790869 3.067338 2.708100 2.845860 10 H 3.491097 3.959642 3.691858 4.569895 4.558875 11 H 2.691868 3.097252 2.433609 4.077768 4.203638 12 C 2.514928 2.733028 2.733249 1.539996 2.148207 13 C 3.727729 3.815456 4.075453 2.508996 3.003497 14 H 2.708574 2.845771 2.545968 2.272495 2.790951 15 H 4.570106 4.558954 4.778777 3.490811 3.959115 16 H 4.077181 4.203271 4.619208 2.691041 3.096103 6 7 8 9 10 6 H 0.000000 7 C 2.732600 0.000000 8 C 4.074993 1.355306 0.000000 9 H 2.544792 1.070055 2.105175 0.000000 10 H 4.777853 2.105184 1.070057 2.425106 0.000000 11 H 4.619390 2.105344 1.070071 3.052450 1.853413 12 C 2.148229 3.875565 4.968155 4.204297 5.913199 13 C 2.640319 4.967556 6.165433 5.087335 7.052923 14 H 3.067244 4.204813 5.088701 4.756724 6.109419 15 H 3.691222 5.912876 7.053398 6.108188 7.985705 16 H 2.432561 5.074925 6.367007 4.966824 7.150035 11 12 13 14 15 11 H 0.000000 12 C 5.076324 0.000000 13 C 6.368005 1.355186 0.000000 14 H 4.969052 1.069974 2.105084 0.000000 15 H 7.151667 2.105152 1.069991 2.425245 0.000000 16 H 6.735549 2.105046 1.069986 3.052177 1.853273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604107 0.413520 -0.239274 2 1 0 0.453815 0.708590 -1.256835 3 1 0 0.705591 1.284766 0.373500 4 6 0 -0.604111 -0.412846 0.239436 5 1 0 -0.454002 -0.707643 1.257009 6 1 0 -0.705354 -1.284239 -0.373148 7 6 0 1.882362 -0.439062 -0.135438 8 6 0 3.077297 0.156126 0.098521 9 1 0 1.827038 -1.501737 -0.248044 10 1 0 3.965201 -0.436725 0.170462 11 1 0 3.132888 1.218791 0.211235 12 6 0 -1.882648 0.439252 0.135227 13 6 0 -3.077034 -0.156866 -0.098476 14 1 0 -1.827959 1.501930 0.247337 15 1 0 -3.965435 0.435076 -0.170795 16 1 0 -3.131622 -1.219550 -0.210695 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4761022 1.3076872 1.2563212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9403093019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680295338 A.U. after 11 cycles Convg = 0.5222D-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 -- -11.17777 -11.17768 -11.16608 -11.16589 -11.16003 Alpha occ. eigenvalues -- -11.15999 -1.09391 -1.04194 -0.97176 -0.85584 Alpha occ. eigenvalues -- -0.77344 -0.75195 -0.64557 -0.63881 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55869 -0.52410 -0.50409 -0.49122 Alpha occ. eigenvalues -- -0.45672 -0.35516 -0.35104 Alpha virt. eigenvalues -- 0.17149 0.18762 0.28699 0.29417 0.29651 Alpha virt. eigenvalues -- 0.31808 0.32573 0.34124 0.36495 0.38610 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45561 0.48309 0.51534 Alpha virt. eigenvalues -- 0.57148 0.57989 0.87979 0.90504 0.94503 Alpha virt. eigenvalues -- 0.96265 0.99668 0.99824 1.00956 1.03595 Alpha virt. eigenvalues -- 1.07064 1.09956 1.10137 1.10409 1.13377 Alpha virt. eigenvalues -- 1.19880 1.22894 1.28472 1.32256 1.33572 Alpha virt. eigenvalues -- 1.37415 1.38029 1.39345 1.41154 1.44615 Alpha virt. eigenvalues -- 1.45054 1.45399 1.61937 1.66983 1.68044 Alpha virt. eigenvalues -- 1.75401 1.76052 2.01740 2.04943 2.16768 Alpha virt. eigenvalues -- 2.57589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451071 0.382894 0.392722 0.235524 -0.046803 -0.044339 2 H 0.382894 0.492629 -0.022747 -0.046813 0.003301 -0.001508 3 H 0.392722 -0.022747 0.490175 -0.044328 -0.001511 0.003005 4 C 0.235524 -0.046813 -0.044328 5.451103 0.382887 0.392740 5 H -0.046803 0.003301 -0.001511 0.382887 0.492609 -0.022751 6 H -0.044339 -0.001508 0.003005 0.392740 -0.022751 0.490196 7 C 0.277504 -0.045500 -0.045333 -0.079894 0.000298 -0.001010 8 C -0.085217 -0.001326 -0.000130 0.002971 0.000133 0.000065 9 H -0.032450 0.001060 0.001725 -0.002285 0.000477 0.001672 10 H 0.002664 -0.000059 0.000062 -0.000074 -0.000003 0.000001 11 H -0.001577 0.000270 0.001582 0.000020 0.000007 0.000001 12 C -0.079840 0.000297 -0.001005 0.277538 -0.045510 -0.045355 13 C 0.002974 0.000133 0.000064 -0.085320 -0.001328 -0.000133 14 H -0.002281 0.000478 0.001667 -0.032419 0.001060 0.001725 15 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 16 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 7 8 9 10 11 12 1 C 0.277504 -0.085217 -0.032450 0.002664 -0.001577 -0.079840 2 H -0.045500 -0.001326 0.001060 -0.000059 0.000270 0.000297 3 H -0.045333 -0.000130 0.001725 0.000062 0.001582 -0.001005 4 C -0.079894 0.002971 -0.002285 -0.000074 0.000020 0.277538 5 H 0.000298 0.000133 0.000477 -0.000003 0.000007 -0.045510 6 H -0.001010 0.000065 0.001672 0.000001 0.000001 -0.045355 7 C 5.278743 0.540429 0.398189 -0.051053 -0.054085 0.004563 8 C 0.540429 5.213484 -0.038783 0.393655 0.400300 -0.000074 9 H 0.398189 -0.038783 0.446722 -0.001300 0.001977 0.000020 10 H -0.051053 0.393655 -0.001300 0.465130 -0.018967 0.000000 11 H -0.054085 0.400300 0.001977 -0.018967 0.463259 0.000000 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 5.278823 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540402 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.398197 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051040 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054127 13 14 15 16 1 C 0.002974 -0.002281 -0.000074 0.000020 2 H 0.000133 0.000478 -0.000003 0.000007 3 H 0.000064 0.001667 0.000001 0.000001 4 C -0.085320 -0.032419 0.002666 -0.001583 5 H -0.001328 0.001060 -0.000059 0.000271 6 H -0.000133 0.001725 0.000062 0.001584 7 C -0.000074 0.000020 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540402 0.398197 -0.051040 -0.054127 13 C 5.213520 -0.038775 0.393663 0.400337 14 H -0.038775 0.446653 -0.001299 0.001978 15 H 0.393663 -0.001299 0.465101 -0.018969 16 H 0.400337 0.001978 -0.018969 0.463275 Mulliken atomic charges: 1 1 C -0.452792 2 H 0.236886 3 H 0.224049 4 C -0.452734 5 H 0.236921 6 H 0.224045 7 C -0.222799 8 C -0.425505 9 H 0.222975 10 H 0.209944 11 H 0.207211 12 C -0.222889 13 C -0.425463 14 H 0.222996 15 H 0.209951 16 H 0.207204 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008144 4 C 0.008232 7 C 0.000176 8 C -0.008350 12 C 0.000107 13 C -0.008309 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9937 ZZ= -42.3038 XY= -0.1693 XZ= 0.7871 YZ= 0.7660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1266 YY= 3.2183 ZZ= -3.0917 XY= -0.1693 XZ= 0.7871 YZ= 0.7660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0001 ZZZ= 0.0011 XYY= 0.0001 XXY= 0.0013 XXZ= 0.0004 XZZ= -0.0016 YZZ= 0.0013 YYZ= -0.0005 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.4314 YYYY= -104.5926 ZZZZ= -63.6183 XXXY= -10.6726 XXXZ= 18.9013 YYYX= 0.5457 YYYZ= 3.7511 ZZZX= -0.2725 ZZZY= -1.0096 XXYY= -193.3369 XXZZ= -231.2271 YYZZ= -29.9198 XXYZ= 3.6408 YYXZ= 1.0095 ZZXY= 1.4125 N-N= 2.109403093019D+02 E-N=-9.599393001916D+02 KE= 2.311239633404D+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 -0.034273569 0.002932157 -0.014374666 2 1 0.001892124 -0.001895698 0.010616786 3 1 0.008279095 0.004411612 -0.001450173 4 6 0.034289270 -0.002931718 0.014429694 5 1 -0.001900455 0.001913100 -0.010683376 6 1 -0.008288982 -0.004406150 0.001452080 7 6 0.035968871 0.049558342 0.001131490 8 6 -0.020811864 -0.050352479 0.002474772 9 1 -0.001789042 -0.004416583 0.001380487 10 1 0.002149812 0.005412390 0.000034724 11 1 0.000737258 0.005050109 -0.001089908 12 6 -0.036031965 -0.049447011 -0.001164117 13 6 0.020847856 0.050253962 -0.002435691 14 1 0.001844864 0.004443043 -0.001373477 15 1 -0.002111259 -0.005436697 -0.000029327 16 1 -0.000802014 -0.005088378 0.001080702 ------------------------------------------------------------------- Cartesian Forces: Max 0.050352479 RMS 0.018715530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042973867 RMS 0.009142693 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 --- 0.00236 0.00237 0.00237 0.01214 0.01215 Eigenvalues --- 0.02680 0.02680 0.02682 0.02682 0.04356 Eigenvalues --- 0.04357 0.05409 0.05410 0.08667 0.08670 Eigenvalues --- 0.12375 0.12377 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21982 0.21983 Eigenvalues --- 0.22000 0.22000 0.28512 0.28518 0.28519 Eigenvalues --- 0.37219 0.37221 0.37223 0.37223 0.37231 Eigenvalues --- 0.37231 0.37232 0.37232 0.37233 0.37234 Eigenvalues --- 0.53908 0.53933 RFO step: Lambda=-1.52794209D-02 EMin= 2.35820787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04001834 RMS(Int)= 0.00112539 Iteration 2 RMS(Cart)= 0.00151156 RMS(Int)= 0.00011778 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02217 0.01086 0.00000 0.02803 0.02803 2.05020 R2 2.02197 0.00915 0.00000 0.02361 0.02361 2.04558 R3 2.91032 0.00702 0.00000 0.02336 0.02336 2.93368 R4 2.91019 -0.00884 0.00000 -0.02941 -0.02941 2.88078 R5 2.02200 0.01093 0.00000 0.02820 0.02820 2.05020 R6 2.02195 0.00916 0.00000 0.02363 0.02363 2.04558 R7 2.91017 -0.00881 0.00000 -0.02933 -0.02933 2.88084 R8 2.56116 -0.04297 0.00000 -0.07752 -0.07752 2.48364 R9 2.02211 0.00282 0.00000 0.00729 0.00729 2.02940 R10 2.02211 0.00210 0.00000 0.00543 0.00543 2.02754 R11 2.02214 0.00205 0.00000 0.00530 0.00530 2.02744 R12 2.56093 -0.04282 0.00000 -0.07722 -0.07722 2.48372 R13 2.02196 0.00288 0.00000 0.00744 0.00744 2.02939 R14 2.02199 0.00215 0.00000 0.00556 0.00556 2.02755 R15 2.02198 0.00212 0.00000 0.00547 0.00547 2.02746 A1 1.91068 0.00069 0.00000 -0.01756 -0.01781 1.89287 A2 1.91065 -0.00351 0.00000 -0.01237 -0.01264 1.89801 A3 1.91065 -0.00256 0.00000 -0.00397 -0.00418 1.90647 A4 1.91061 -0.00185 0.00000 -0.00234 -0.00233 1.90827 A5 1.91076 -0.00438 0.00000 -0.01930 -0.01960 1.89116 A6 1.91045 0.01160 0.00000 0.05554 0.05536 1.96581 A7 1.91068 -0.00350 0.00000 -0.01242 -0.01269 1.89799 A8 1.91056 -0.00184 0.00000 -0.00232 -0.00232 1.90824 A9 1.91070 0.01156 0.00000 0.05534 0.05516 1.96586 A10 1.91067 0.00068 0.00000 -0.01754 -0.01779 1.89288 A11 1.91056 -0.00254 0.00000 -0.00388 -0.00409 1.90648 A12 1.91062 -0.00436 0.00000 -0.01918 -0.01948 1.89114 A13 2.09478 0.01577 0.00000 0.06701 0.06701 2.16178 A14 2.09416 -0.01186 0.00000 -0.05621 -0.05622 2.03794 A15 2.09425 -0.00390 0.00000 -0.01080 -0.01080 2.08345 A16 2.09426 0.00409 0.00000 0.02332 0.02332 2.11758 A17 2.09451 0.00278 0.00000 0.01585 0.01585 2.11036 A18 2.09441 -0.00687 0.00000 -0.03917 -0.03918 2.05523 A19 2.09438 0.01584 0.00000 0.06734 0.06733 2.16172 A20 2.09441 -0.01191 0.00000 -0.05643 -0.05644 2.03797 A21 2.09439 -0.00393 0.00000 -0.01090 -0.01091 2.08349 A22 2.09448 0.00406 0.00000 0.02317 0.02316 2.11765 A23 2.09431 0.00281 0.00000 0.01604 0.01604 2.11035 A24 2.09439 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14128 0.00000 0.00000 -0.00006 -0.00006 -3.14134 D2 1.04748 0.00244 0.00000 0.03045 0.03049 1.07797 D3 -1.04690 0.00182 0.00000 0.02148 0.02136 -1.02553 D4 -1.04683 -0.00244 0.00000 -0.03057 -0.03061 -1.07745 D5 -3.14126 0.00000 0.00000 -0.00006 -0.00006 -3.14132 D6 1.04755 -0.00061 0.00000 -0.00903 -0.00919 1.03836 D7 1.04759 -0.00183 0.00000 -0.02162 -0.02151 1.02608 D8 -1.04684 0.00061 0.00000 0.00888 0.00904 -1.03780 D9 -3.14121 0.00000 0.00000 -0.00009 -0.00009 -3.14130 D10 1.57092 -0.00086 0.00000 0.02349 0.02350 1.59442 D11 -1.57068 -0.00071 0.00000 0.02874 0.02870 -1.54198 D12 -0.52362 0.00255 0.00000 0.05926 0.05912 -0.46451 D13 2.61796 0.00270 0.00000 0.06451 0.06432 2.68228 D14 -2.61795 0.00039 0.00000 0.03992 0.04013 -2.57782 D15 0.52364 0.00053 0.00000 0.04517 0.04532 0.56896 D16 2.61815 -0.00039 0.00000 -0.03983 -0.04004 2.57811 D17 -0.52344 -0.00053 0.00000 -0.04512 -0.04528 -0.56872 D18 -1.57058 0.00085 0.00000 -0.02353 -0.02353 -1.59411 D19 1.57102 0.00070 0.00000 -0.02882 -0.02877 1.54224 D20 0.52381 -0.00255 0.00000 -0.05913 -0.05900 0.46482 D21 -2.61778 -0.00269 0.00000 -0.06442 -0.06423 -2.68201 D22 -3.14146 0.00041 0.00000 0.01057 0.01061 -3.13085 D23 0.00007 0.00053 0.00000 0.01346 0.01350 0.01357 D24 0.00014 0.00026 0.00000 0.00532 0.00528 0.00542 D25 -3.14152 0.00038 0.00000 0.00821 0.00817 -3.13334 D26 3.14148 -0.00041 0.00000 -0.01066 -0.01070 3.13078 D27 -0.00013 -0.00053 0.00000 -0.01343 -0.01347 -0.01360 D28 -0.00011 -0.00026 0.00000 -0.00537 -0.00533 -0.00544 D29 3.14146 -0.00038 0.00000 -0.00814 -0.00810 3.13336 Item Value Threshold Converged? Maximum Force 0.042974 0.000450 NO RMS Force 0.009143 0.000300 NO Maximum Displacement 0.091927 0.001800 NO RMS Displacement 0.039501 0.001200 NO Predicted change in Energy=-8.207896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746790 -0.044996 0.317534 2 1 0 -0.684285 -0.165651 1.393912 3 1 0 0.215173 0.293216 -0.045779 4 6 0 -1.082543 -1.420075 -0.320028 5 1 0 -1.144788 -1.299455 -1.396424 6 1 0 -2.044633 -1.758128 0.043091 7 6 0 -1.785397 1.022150 -0.008678 8 6 0 -1.504707 2.298355 -0.149594 9 1 0 -2.800618 0.690557 -0.121176 10 1 0 -2.270371 3.016927 -0.370026 11 1 0 -0.497975 2.655590 -0.049929 12 6 0 -0.044161 -2.487400 0.006482 13 6 0 -0.325133 -3.763624 0.147054 14 1 0 0.971057 -2.155964 0.119449 15 1 0 0.440277 -4.482419 0.367647 16 1 0 -1.331896 -4.120660 0.046893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084921 0.000000 3 H 1.082477 1.758492 0.000000 4 C 1.552436 2.160967 2.166713 0.000000 5 H 2.160954 3.046892 2.492055 1.084920 0.000000 6 H 2.166688 2.492238 3.053299 1.082475 1.758495 7 C 1.524441 2.142563 2.129554 2.560352 2.779580 8 C 2.506780 3.021064 2.643738 3.746197 3.824704 9 H 2.225245 2.739973 3.042788 2.728752 2.885858 10 H 3.488469 3.969376 3.701577 4.593520 4.577290 11 H 2.736805 3.174710 2.467673 4.126223 4.227741 12 C 2.560425 2.779432 2.793172 1.524477 2.142601 13 C 3.746338 3.824795 4.097202 2.506802 3.020975 14 H 2.728813 2.885439 2.568490 2.225297 2.740124 15 H 4.593730 4.577373 4.798779 3.488528 3.969337 16 H 4.126334 4.227997 4.678067 2.736781 3.174488 6 7 8 9 10 6 H 0.000000 7 C 2.792818 0.000000 8 C 4.096792 1.314284 0.000000 9 H 2.567987 1.073911 2.065238 0.000000 10 H 4.798206 2.084444 1.072929 2.398976 0.000000 11 H 4.677789 2.080212 1.072874 3.027968 1.836957 12 C 2.129569 3.917790 5.006098 4.208772 5.949403 13 C 2.643766 5.006022 6.182798 5.102911 7.072991 14 H 3.042777 4.208903 5.103210 4.731397 6.124152 15 H 3.701604 5.949414 7.073146 6.123890 8.008244 16 H 2.467704 5.163066 6.424347 5.033210 7.211082 11 12 13 14 15 11 H 0.000000 12 C 5.163282 0.000000 13 C 6.424561 1.314326 0.000000 14 H 5.033666 1.073909 2.065295 0.000000 15 H 7.211509 2.084519 1.072931 2.399109 0.000000 16 H 6.828057 2.080248 1.072883 3.028018 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618274 0.396899 -0.250657 2 1 0 0.458283 0.673147 -1.287549 3 1 0 0.723711 1.302516 0.332864 4 6 0 -0.618211 -0.396647 0.250788 5 1 0 -0.458316 -0.672663 1.287755 6 1 0 -0.723459 -1.302390 -0.332569 7 6 0 1.912539 -0.400580 -0.137406 8 6 0 3.086540 0.139075 0.103086 9 1 0 1.838688 -1.463729 -0.269860 10 1 0 3.974061 -0.460636 0.164962 11 1 0 3.187647 1.197451 0.246878 12 6 0 -1.912603 0.400645 0.137190 13 6 0 -3.086545 -0.139361 -0.103032 14 1 0 -1.838915 1.463861 0.269182 15 1 0 -3.974225 0.460095 -0.165131 16 1 0 -3.187439 -1.197832 -0.246344 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3167940 1.2882032 1.2438821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2501570168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688455259 A.U. after 11 cycles Convg = 0.3011D-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 -0.006404007 -0.000165417 -0.003125185 2 1 0.000706240 -0.000552584 0.000767901 3 1 0.002609111 -0.000643057 0.001816333 4 6 0.006414640 0.000157532 0.003134361 5 1 -0.000707633 0.000550035 -0.000767433 6 1 -0.002608689 0.000640562 -0.001817198 7 6 0.003795479 -0.005287822 0.000423456 8 6 -0.000705588 -0.001106245 -0.001050297 9 1 -0.001604212 -0.002047675 0.001427894 10 1 0.001417700 0.001635440 0.000329723 11 1 0.000336740 0.003224178 -0.000614903 12 6 -0.003819003 0.005243927 -0.000427414 13 6 0.000711048 0.001151378 0.001042744 14 1 0.001604902 0.002045871 -0.001425709 15 1 -0.001413967 -0.001627144 -0.000328388 16 1 -0.000332759 -0.003218979 0.000614115 ------------------------------------------------------------------- Cartesian Forces: Max 0.006414640 RMS 0.002349935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004842913 RMS 0.001851233 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1800D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00236 0.00237 0.01242 0.01243 Eigenvalues --- 0.02677 0.02680 0.02681 0.02682 0.03991 Eigenvalues --- 0.03997 0.05280 0.05322 0.09183 0.09219 Eigenvalues --- 0.12743 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20964 0.22000 Eigenvalues --- 0.22014 0.23574 0.27788 0.28519 0.29053 Eigenvalues --- 0.36619 0.37222 0.37222 0.37224 0.37227 Eigenvalues --- 0.37231 0.37232 0.37232 0.37233 0.37415 Eigenvalues --- 0.53920 0.60668 RFO step: Lambda=-2.53111500D-03 EMin= 2.34622603D-03 Quartic linear search produced a step of 0.05093. Iteration 1 RMS(Cart)= 0.08692976 RMS(Int)= 0.00282767 Iteration 2 RMS(Cart)= 0.00384212 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 0.00086 0.00143 0.00323 0.00466 2.05486 R2 2.04558 0.00151 0.00120 0.00487 0.00608 2.05166 R3 2.93368 -0.00436 0.00119 -0.01500 -0.01381 2.91987 R4 2.88078 -0.00483 -0.00150 -0.01822 -0.01972 2.86106 R5 2.05020 0.00086 0.00144 0.00323 0.00467 2.05487 R6 2.04558 0.00151 0.00120 0.00488 0.00608 2.05166 R7 2.88084 -0.00484 -0.00149 -0.01828 -0.01977 2.86107 R8 2.48364 0.00401 -0.00395 0.00527 0.00132 2.48495 R9 2.02940 0.00200 0.00037 0.00574 0.00611 2.03551 R10 2.02754 0.00002 0.00028 0.00021 0.00048 2.02803 R11 2.02744 0.00133 0.00027 0.00384 0.00411 2.03155 R12 2.48372 0.00395 -0.00393 0.00516 0.00122 2.48494 R13 2.02939 0.00200 0.00038 0.00574 0.00612 2.03552 R14 2.02755 0.00001 0.00028 0.00021 0.00049 2.02803 R15 2.02746 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89287 -0.00127 -0.00091 -0.01363 -0.01459 1.87828 A2 1.89801 0.00098 -0.00064 -0.00005 -0.00072 1.89729 A3 1.90647 0.00095 -0.00021 0.00356 0.00332 1.90979 A4 1.90827 0.00016 -0.00012 -0.00036 -0.00047 1.90780 A5 1.89116 0.00238 -0.00100 0.02123 0.02022 1.91138 A6 1.96581 -0.00318 0.00282 -0.01106 -0.00824 1.95757 A7 1.89799 0.00099 -0.00065 -0.00004 -0.00070 1.89729 A8 1.90824 0.00016 -0.00012 -0.00032 -0.00043 1.90781 A9 1.96586 -0.00319 0.00281 -0.01111 -0.00830 1.95756 A10 1.89288 -0.00128 -0.00091 -0.01364 -0.01459 1.87829 A11 1.90648 0.00095 -0.00021 0.00354 0.00330 1.90978 A12 1.89114 0.00239 -0.00099 0.02125 0.02024 1.91139 A13 2.16178 0.00225 0.00341 0.01230 0.01568 2.17746 A14 2.03794 -0.00288 -0.00286 -0.01796 -0.02086 2.01708 A15 2.08345 0.00063 -0.00055 0.00560 0.00502 2.08847 A16 2.11758 0.00089 0.00119 0.00626 0.00745 2.12503 A17 2.11036 0.00261 0.00081 0.01704 0.01784 2.12820 A18 2.05523 -0.00350 -0.00200 -0.02329 -0.02528 2.02995 A19 2.16172 0.00225 0.00343 0.01234 0.01574 2.17746 A20 2.03797 -0.00288 -0.00287 -0.01798 -0.02088 2.01709 A21 2.08349 0.00063 -0.00056 0.00557 0.00498 2.08846 A22 2.11765 0.00088 0.00118 0.00620 0.00737 2.12502 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00200 -0.02324 -0.02523 2.02995 D1 -3.14134 0.00000 0.00000 -0.00013 -0.00013 -3.14147 D2 1.07797 0.00087 0.00155 0.01651 0.01806 1.09603 D3 -1.02553 -0.00018 0.00109 -0.00290 -0.00181 -1.02735 D4 -1.07745 -0.00087 -0.00156 -0.01679 -0.01834 -1.09579 D5 -3.14132 0.00000 0.00000 -0.00015 -0.00015 -3.14148 D6 1.03836 -0.00105 -0.00047 -0.01956 -0.02003 1.01833 D7 1.02608 0.00018 -0.00110 0.00260 0.00151 1.02758 D8 -1.03780 0.00105 0.00046 0.01924 0.01969 -1.01810 D9 -3.14130 0.00000 0.00000 -0.00017 -0.00018 -3.14148 D10 1.59442 0.00086 0.00120 0.15103 0.15228 1.74670 D11 -1.54198 0.00108 0.00146 0.16580 0.16723 -1.37475 D12 -0.46451 0.00049 0.00301 0.15324 0.15627 -0.30824 D13 2.68228 0.00071 0.00328 0.16801 0.17122 2.85350 D14 -2.57782 0.00069 0.00204 0.14617 0.14826 -2.42956 D15 0.56896 0.00090 0.00231 0.16095 0.16322 0.73218 D16 2.57811 -0.00069 -0.00204 -0.14613 -0.14822 2.42990 D17 -0.56872 -0.00090 -0.00231 -0.16080 -0.16307 -0.73179 D18 -1.59411 -0.00087 -0.00120 -0.15101 -0.15226 -1.74637 D19 1.54224 -0.00108 -0.00147 -0.16568 -0.16711 1.37513 D20 0.46482 -0.00050 -0.00300 -0.15323 -0.15625 0.30857 D21 -2.68201 -0.00071 -0.00327 -0.16790 -0.17111 -2.85312 D22 -3.13085 0.00041 0.00054 0.01812 0.01872 -3.11213 D23 0.01357 0.00028 0.00069 0.01348 0.01423 0.02780 D24 0.00542 0.00019 0.00027 0.00291 0.00312 0.00855 D25 -3.13334 0.00005 0.00042 -0.00172 -0.00137 -3.13471 D26 3.13078 -0.00041 -0.00054 -0.01797 -0.01858 3.11220 D27 -0.01360 -0.00028 -0.00069 -0.01343 -0.01417 -0.02777 D28 -0.00544 -0.00018 -0.00027 -0.00288 -0.00309 -0.00853 D29 3.13336 -0.00006 -0.00041 0.00167 0.00132 3.13468 Item Value Threshold Converged? Maximum Force 0.004843 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.250915 0.001800 NO RMS Displacement 0.087185 0.001200 NO Predicted change in Energy=-1.724747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765343 -0.067825 0.362983 2 1 0 -0.763795 -0.250150 1.434973 3 1 0 0.226205 0.277710 0.086999 4 6 0 -1.064195 -1.397330 -0.365389 5 1 0 -1.065614 -1.215029 -1.437388 6 1 0 -2.055788 -1.742813 -0.089504 7 6 0 -1.783567 1.003877 0.036037 8 6 0 -1.497017 2.268420 -0.183043 9 1 0 -2.809439 0.676871 0.006145 10 1 0 -2.261500 2.993962 -0.385233 11 1 0 -0.485865 2.633225 -0.168236 12 6 0 -0.046048 -2.469076 -0.038315 13 6 0 -0.332641 -3.733662 0.180411 14 1 0 0.979806 -2.142044 -0.007955 15 1 0 0.431793 -4.459212 0.382776 16 1 0 -1.343782 -4.098500 0.165167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087385 0.000000 3 H 1.085692 1.753787 0.000000 4 C 1.545128 2.155821 2.162301 0.000000 5 H 2.155823 3.045085 2.494158 1.087390 0.000000 6 H 2.162308 2.494257 3.053057 1.085693 1.753793 7 C 1.514008 2.137648 2.137544 2.538590 2.758619 8 C 2.508293 3.082010 2.646761 3.695715 3.727453 9 H 2.204595 2.661875 3.062842 2.736097 2.950254 10 H 3.488962 4.010053 3.713448 4.551635 4.500308 11 H 2.766944 3.310797 2.473993 4.076606 4.093399 12 C 2.538588 2.758509 2.763089 1.514014 2.137652 13 C 3.695798 3.727556 4.051190 2.508289 3.081888 14 H 2.735969 2.949822 2.536167 2.204608 2.662026 15 H 4.551681 4.500306 4.750598 3.488961 4.009981 16 H 4.076771 4.093726 4.649966 2.766944 3.310584 6 7 8 9 10 6 H 0.000000 7 C 2.763000 0.000000 8 C 4.051045 1.314981 0.000000 9 H 2.536140 1.077145 2.071539 0.000000 10 H 4.750453 2.089576 1.073185 2.412949 0.000000 11 H 4.649792 2.092972 1.075049 3.042487 1.824855 12 C 2.137553 3.884058 4.956827 4.187516 5.905367 13 C 2.646804 4.956844 6.124774 5.061393 7.021493 14 H 3.062820 4.187480 5.061374 4.722803 6.084978 15 H 3.713480 5.905369 7.021502 6.084964 7.962001 16 H 2.474080 5.122923 6.378276 4.997761 7.172738 11 12 13 14 15 11 H 0.000000 12 C 5.122870 0.000000 13 C 6.378267 1.314973 0.000000 14 H 4.997708 1.077148 2.071533 0.000000 15 H 7.172752 2.089567 1.073189 2.412935 0.000000 16 H 6.794359 2.092974 1.075056 3.042491 1.824866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598195 0.369657 -0.320035 2 1 0 0.391513 0.517713 -1.377281 3 1 0 0.699743 1.349977 0.135366 4 6 0 -0.598170 -0.369579 0.320013 5 1 0 -0.391542 -0.517520 1.377290 6 1 0 -0.699652 -1.349947 -0.135299 7 6 0 1.893893 -0.397621 -0.162968 8 6 0 3.056356 0.145146 0.125579 9 1 0 1.827082 -1.460661 -0.323355 10 1 0 3.951286 -0.442518 0.199583 11 1 0 3.163812 1.200691 0.298808 12 6 0 -1.893895 0.397637 0.162805 13 6 0 -3.056380 -0.145245 -0.125402 14 1 0 -1.827067 1.460749 0.322730 15 1 0 -3.951311 0.442403 -0.199587 16 1 0 -3.163858 -1.200865 -0.298200 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5872904 1.3081651 1.2699536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9254447337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690494594 A.U. after 12 cycles Convg = 0.2269D-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 0.000080984 0.001389749 -0.000182612 2 1 -0.000395250 -0.000326693 -0.000495398 3 1 -0.000183581 0.000130151 0.001139392 4 6 -0.000078258 -0.001389513 0.000176251 5 1 0.000392904 0.000327290 0.000499069 6 1 0.000184541 -0.000130656 -0.001139434 7 6 0.000445062 -0.002268541 0.001451150 8 6 0.000449630 0.001178079 -0.001287500 9 1 -0.000000774 0.000311927 0.000985961 10 1 0.000002513 0.000100154 -0.000412933 11 1 -0.000290379 -0.000081537 0.000127524 12 6 -0.000443104 0.002280773 -0.001447623 13 6 -0.000452906 -0.001192448 0.001292261 14 1 -0.000001037 -0.000312387 -0.000988177 15 1 -0.000005528 -0.000099518 0.000409753 16 1 0.000295182 0.000083170 -0.000127685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280773 RMS 0.000814769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459923 RMS 0.000503724 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= -2.04D-03 DEPred=-1.72D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6851D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00236 0.00237 0.01259 0.01313 Eigenvalues --- 0.02680 0.02681 0.02682 0.02766 0.03999 Eigenvalues --- 0.04003 0.05331 0.05349 0.09113 0.09250 Eigenvalues --- 0.12712 0.12807 0.15852 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16464 0.21003 0.21970 Eigenvalues --- 0.22001 0.23521 0.27444 0.28519 0.30705 Eigenvalues --- 0.37174 0.37222 0.37223 0.37227 0.37228 Eigenvalues --- 0.37232 0.37232 0.37233 0.37315 0.37848 Eigenvalues --- 0.53920 0.59905 RFO step: Lambda=-1.38417492D-03 EMin= 1.23096276D-03 Quartic linear search produced a step of 0.86785. Iteration 1 RMS(Cart)= 0.10846036 RMS(Int)= 0.03613547 Iteration 2 RMS(Cart)= 0.04758767 RMS(Int)= 0.00080055 Iteration 3 RMS(Cart)= 0.00110692 RMS(Int)= 0.00003924 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05486 -0.00043 0.00404 -0.00302 0.00102 2.05588 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91987 0.00102 -0.01198 0.01194 -0.00005 2.91982 R4 2.86106 -0.00113 -0.01711 0.00136 -0.01575 2.84531 R5 2.05487 -0.00044 0.00405 -0.00303 0.00102 2.05589 R6 2.05166 -0.00042 0.00528 -0.00365 0.00162 2.05328 R7 2.86107 -0.00113 -0.01716 0.00139 -0.01577 2.84530 R8 2.48495 0.00145 0.00114 0.00156 0.00271 2.48766 R9 2.03551 -0.00012 0.00530 -0.00287 0.00244 2.03795 R10 2.02803 0.00014 0.00042 0.00054 0.00096 2.02898 R11 2.03155 -0.00030 0.00357 -0.00282 0.00074 2.03229 R12 2.48494 0.00146 0.00106 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00356 -0.00284 0.00073 2.03229 A1 1.87828 -0.00023 -0.01266 0.00252 -0.01017 1.86811 A2 1.89729 0.00019 -0.00062 0.00047 -0.00016 1.89713 A3 1.90979 0.00007 0.00288 -0.00293 -0.00008 1.90971 A4 1.90780 0.00024 -0.00041 0.00380 0.00339 1.91119 A5 1.91138 0.00024 0.01755 -0.00565 0.01190 1.92328 A6 1.95757 -0.00050 -0.00715 0.00189 -0.00526 1.95231 A7 1.89729 0.00019 -0.00061 0.00047 -0.00015 1.89714 A8 1.90781 0.00024 -0.00037 0.00377 0.00340 1.91121 A9 1.95756 -0.00049 -0.00720 0.00193 -0.00528 1.95228 A10 1.87829 -0.00023 -0.01267 0.00250 -0.01019 1.86810 A11 1.90978 0.00007 0.00286 -0.00290 -0.00005 1.90972 A12 1.91139 0.00024 0.01757 -0.00567 0.01190 1.92328 A13 2.17746 0.00032 0.01361 -0.00250 0.01098 2.18844 A14 2.01708 -0.00009 -0.01810 0.00715 -0.01108 2.00600 A15 2.08847 -0.00023 0.00435 -0.00397 0.00026 2.08873 A16 2.12503 0.00015 0.00646 -0.00115 0.00530 2.13033 A17 2.12820 -0.00008 0.01548 -0.00793 0.00753 2.13574 A18 2.02995 -0.00007 -0.02194 0.00910 -0.01286 2.01709 A19 2.17746 0.00032 0.01366 -0.00251 0.01103 2.18848 A20 2.01709 -0.00009 -0.01812 0.00714 -0.01111 2.00598 A21 2.08846 -0.00023 0.00432 -0.00396 0.00024 2.08870 A22 2.12502 0.00015 0.00640 -0.00110 0.00528 2.13030 A23 2.12821 -0.00008 0.01550 -0.00795 0.00754 2.13575 A24 2.02995 -0.00007 -0.02190 0.00907 -0.01285 2.01710 D1 -3.14147 0.00000 -0.00011 0.00000 -0.00011 -3.14158 D2 1.09603 0.00003 0.01567 -0.00538 0.01029 1.10632 D3 -1.02735 -0.00011 -0.00157 -0.00209 -0.00365 -1.03100 D4 -1.09579 -0.00003 -0.01592 0.00541 -0.01050 -1.10629 D5 -3.14148 0.00000 -0.00013 0.00003 -0.00010 -3.14157 D6 1.01833 -0.00014 -0.01738 0.00333 -0.01404 1.00429 D7 1.02758 0.00011 0.00131 0.00215 0.00345 1.03103 D8 -1.01810 0.00014 0.01709 -0.00323 0.01385 -1.00426 D9 -3.14148 0.00000 -0.00015 0.00006 -0.00009 -3.14158 D10 1.74670 0.00084 0.13215 0.16497 0.29713 2.04383 D11 -1.37475 0.00055 0.14513 0.12528 0.27042 -1.10433 D12 -0.30824 0.00094 0.13562 0.16694 0.30255 -0.00568 D13 2.85350 0.00065 0.14860 0.12726 0.27584 3.12934 D14 -2.42956 0.00079 0.12867 0.16480 0.29347 -2.13609 D15 0.73218 0.00051 0.14165 0.12511 0.26676 0.99894 D16 2.42990 -0.00079 -0.12863 -0.16485 -0.29348 2.13641 D17 -0.73179 -0.00051 -0.14152 -0.12544 -0.26695 -0.99874 D18 -1.74637 -0.00084 -0.13214 -0.16499 -0.29714 -2.04351 D19 1.37513 -0.00056 -0.14503 -0.12558 -0.27061 1.10452 D20 0.30857 -0.00094 -0.13560 -0.16697 -0.30257 0.00600 D21 -2.85312 -0.00066 -0.14849 -0.12756 -0.27604 -3.12915 D22 -3.11213 -0.00048 0.01625 -0.04413 -0.02787 -3.14001 D23 0.02780 -0.00026 0.01235 -0.02989 -0.01754 0.01026 D24 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D25 -3.13471 0.00003 -0.00119 0.01142 0.01023 -3.12448 D26 3.11220 0.00048 -0.01612 0.04380 0.02767 3.13987 D27 -0.02777 0.00026 -0.01230 0.02976 0.01746 -0.01032 D28 -0.00853 0.00018 -0.00268 0.00277 0.00009 -0.00844 D29 3.13468 -0.00003 0.00114 -0.01127 -0.01012 3.12456 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.431603 0.001800 NO RMS Displacement 0.154903 0.001200 NO Predicted change in Energy=-1.942007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804260 -0.110538 0.443439 2 1 0 -0.901929 -0.405281 1.486115 3 1 0 0.210086 0.255276 0.309738 4 6 0 -1.025365 -1.354629 -0.445771 5 1 0 -0.927683 -1.059891 -1.488449 6 1 0 -2.039714 -1.720445 -0.312096 7 6 0 -1.795100 0.980927 0.136856 8 6 0 -1.488939 2.206470 -0.233625 9 1 0 -2.830515 0.695534 0.234258 10 1 0 -2.241226 2.944789 -0.437988 11 1 0 -0.471960 2.532861 -0.359315 12 6 0 -0.034528 -2.446076 -0.139145 13 6 0 -0.340640 -3.671717 0.231017 14 1 0 1.000886 -2.160605 -0.236350 15 1 0 0.411701 -4.410005 0.435299 16 1 0 -1.357604 -3.998247 0.356445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087927 0.000000 3 H 1.086552 1.748363 0.000000 4 C 1.545103 2.156080 2.165393 0.000000 5 H 2.156083 3.045851 2.501531 1.087929 0.000000 6 H 2.165405 2.501554 3.058064 1.086552 1.748357 7 C 1.505673 2.130687 2.139446 2.527205 2.749357 8 C 2.509128 3.181718 2.643689 3.597406 3.543826 9 H 2.190711 2.549193 3.073236 2.814990 3.109663 10 H 3.489527 4.088870 3.715038 4.468038 4.343538 11 H 2.782516 3.496164 2.469861 3.927634 3.793480 12 C 2.527178 2.749308 2.749297 1.505667 2.130694 13 C 3.597509 3.543998 3.966204 2.509142 3.181639 14 H 2.814860 3.109461 2.600010 2.190696 2.549255 15 H 4.468115 4.343691 4.671323 3.489522 4.088768 16 H 3.927854 3.793837 4.533463 2.782562 3.496055 6 7 8 9 10 6 H 0.000000 7 C 2.749328 0.000000 8 C 3.966128 1.316414 0.000000 9 H 2.600158 1.078434 2.074047 0.000000 10 H 4.671280 2.094332 1.073692 2.420397 0.000000 11 H 4.533287 2.098901 1.075442 3.048095 1.818290 12 C 2.139445 3.862659 4.875492 4.222165 5.832687 13 C 2.643727 4.875594 6.007293 5.027163 6.916498 14 H 3.073227 4.222089 5.026985 4.801940 6.051197 15 H 3.715073 5.832768 6.916476 6.051356 7.867251 16 H 2.469940 5.003178 6.234095 4.920973 7.043980 11 12 13 14 15 11 H 0.000000 12 C 5.002962 0.000000 13 C 6.233982 1.316405 0.000000 14 H 4.920672 1.078436 2.074026 0.000000 15 H 7.043838 2.094307 1.073692 2.420342 0.000000 16 H 6.629634 2.098898 1.075439 3.048083 1.818296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561945 0.265275 -0.459060 2 1 0 0.272905 0.100856 -1.494921 3 1 0 0.664568 1.338471 -0.323731 4 6 0 -0.561919 -0.265287 0.458969 5 1 0 -0.272887 -0.100856 1.494833 6 1 0 -0.664543 -1.338486 0.323666 7 6 0 1.875351 -0.420395 -0.190970 8 6 0 2.994227 0.182687 0.151601 9 1 0 1.856821 -1.493900 -0.292281 10 1 0 3.903214 -0.360518 0.329041 11 1 0 3.057828 1.248547 0.279951 12 6 0 -1.875309 0.420385 0.190835 13 6 0 -2.994284 -0.182675 -0.151414 14 1 0 -1.856708 1.493910 0.291947 15 1 0 -3.903252 0.360589 -0.328773 16 1 0 -3.058015 -1.248556 -0.279498 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8476465 1.3424949 1.3195834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7514152339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692174772 A.U. after 12 cycles Convg = 0.5183D-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 0.003897069 0.001430568 0.003501199 2 1 -0.000502740 -0.000683190 -0.001183712 3 1 -0.001097853 0.000243042 -0.000439707 4 6 -0.003902962 -0.001427392 -0.003496218 5 1 0.000505274 0.000682168 0.001185083 6 1 0.001097345 -0.000242606 0.000440757 7 6 -0.002224807 0.001007053 -0.000657399 8 6 0.000625761 0.000675361 -0.001545065 9 1 0.000602176 0.001185917 0.000495677 10 1 -0.000717488 -0.000836388 0.000186004 11 1 -0.000006013 -0.001310147 0.001136001 12 6 0.002234567 -0.000999480 0.000641369 13 6 -0.000627661 -0.000686231 0.001544032 14 1 -0.000602648 -0.001184674 -0.000493186 15 1 0.000715287 0.000835806 -0.000181520 16 1 0.000004692 0.001310192 -0.001133315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902962 RMS 0.001428542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002320312 RMS 0.000814102 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9669D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00236 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02681 0.02720 0.02755 0.04005 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16943 0.21443 0.21939 Eigenvalues --- 0.22000 0.23511 0.27659 0.28519 0.30856 Eigenvalues --- 0.37202 0.37222 0.37223 0.37227 0.37228 Eigenvalues --- 0.37232 0.37233 0.37234 0.37279 0.37819 Eigenvalues --- 0.53920 0.60672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11613393D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29848 -0.29848 Iteration 1 RMS(Cart)= 0.07695941 RMS(Int)= 0.00211348 Iteration 2 RMS(Cart)= 0.00283149 RMS(Int)= 0.00003418 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05588 -0.00090 0.00031 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00241 -0.00192 2.05136 R3 2.91982 0.00232 -0.00001 0.00678 0.00676 2.92658 R4 2.84531 0.00173 -0.00470 0.00737 0.00267 2.84798 R5 2.05589 -0.00091 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00241 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.48766 -0.00133 0.00081 -0.00213 -0.00132 2.48634 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03650 R10 2.02898 -0.00011 0.00029 -0.00059 -0.00030 2.02868 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48633 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00059 -0.00030 2.02868 R15 2.03229 -0.00053 0.00022 -0.00112 -0.00091 2.03138 A1 1.86811 0.00044 -0.00304 0.00990 0.00686 1.87497 A2 1.89713 -0.00055 -0.00005 -0.00524 -0.00528 1.89186 A3 1.90971 0.00058 -0.00002 0.00762 0.00757 1.91728 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92328 -0.00037 0.00355 -0.00432 -0.00080 1.92248 A6 1.95231 -0.00032 -0.00157 -0.00591 -0.00750 1.94481 A7 1.89714 -0.00055 -0.00005 -0.00525 -0.00528 1.89186 A8 1.91121 0.00024 0.00101 -0.00133 -0.00033 1.91088 A9 1.95228 -0.00031 -0.00157 -0.00588 -0.00747 1.94482 A10 1.86810 0.00044 -0.00304 0.00992 0.00687 1.87496 A11 1.90972 0.00058 -0.00002 0.00757 0.00753 1.91725 A12 1.92328 -0.00037 0.00355 -0.00432 -0.00079 1.92249 A13 2.18844 -0.00143 0.00328 -0.00833 -0.00509 2.18335 A14 2.00600 0.00152 -0.00331 0.00925 0.00591 2.01190 A15 2.08873 -0.00009 0.00008 -0.00084 -0.00080 2.08793 A16 2.13033 -0.00049 0.00158 -0.00376 -0.00228 2.12805 A17 2.13574 -0.00126 0.00225 -0.00783 -0.00569 2.13005 A18 2.01709 0.00176 -0.00384 0.01180 0.00786 2.02495 A19 2.18848 -0.00144 0.00329 -0.00837 -0.00512 2.18337 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08870 -0.00009 0.00007 -0.00082 -0.00078 2.08792 A22 2.13030 -0.00049 0.00158 -0.00374 -0.00226 2.12804 A23 2.13575 -0.00126 0.00225 -0.00785 -0.00569 2.13006 A24 2.01710 0.00176 -0.00384 0.01179 0.00786 2.02496 D1 -3.14158 0.00000 -0.00003 -0.00002 -0.00005 3.14155 D2 1.10632 -0.00035 0.00307 -0.00819 -0.00510 1.10122 D3 -1.03100 0.00016 -0.00109 0.00220 0.00113 -1.02987 D4 -1.10629 0.00036 -0.00313 0.00814 0.00499 -1.10130 D5 -3.14157 0.00000 -0.00003 -0.00003 -0.00006 3.14155 D6 1.00429 0.00052 -0.00419 0.01036 0.00617 1.01046 D7 1.03103 -0.00016 0.00103 -0.00228 -0.00127 1.02976 D8 -1.00426 -0.00052 0.00413 -0.01045 -0.00632 -1.01057 D9 -3.14158 0.00000 -0.00003 -0.00006 -0.00009 3.14152 D10 2.04383 0.00062 0.08869 0.06122 0.14991 2.19374 D11 -1.10433 0.00064 0.08071 0.07569 0.15643 -0.94789 D12 -0.00568 -0.00005 0.09031 0.04716 0.13745 0.13177 D13 3.12934 -0.00002 0.08233 0.06163 0.14397 -3.00987 D14 -2.13609 0.00012 0.08759 0.05595 0.14351 -1.99258 D15 0.99894 0.00015 0.07962 0.07042 0.15004 1.14897 D16 2.13641 -0.00012 -0.08760 -0.05625 -0.14382 1.99259 D17 -0.99874 -0.00015 -0.07968 -0.07032 -0.14999 -1.14873 D18 -2.04351 -0.00062 -0.08869 -0.06154 -0.15023 -2.19374 D19 1.10452 -0.00064 -0.08077 -0.07560 -0.15640 0.94812 D20 0.00600 0.00005 -0.09031 -0.04748 -0.13777 -0.13177 D21 -3.12915 0.00002 -0.08239 -0.06155 -0.14395 3.01008 D22 -3.14001 -0.00005 -0.00832 0.01072 0.00238 -3.13762 D23 0.01026 -0.00059 -0.00523 -0.01931 -0.02456 -0.01430 D24 0.00844 -0.00009 -0.00003 -0.00441 -0.00442 0.00402 D25 -3.12448 -0.00063 0.00305 -0.03444 -0.03137 3.12734 D26 3.13987 0.00006 0.00826 -0.01031 -0.00203 3.13784 D27 -0.01032 0.00059 0.00521 0.01941 0.02464 0.01432 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12456 0.00062 -0.00302 0.03412 0.03108 -3.12754 Item Value Threshold Converged? Maximum Force 0.002320 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.218448 0.001800 NO RMS Displacement 0.077173 0.001200 NO Predicted change in Energy=-3.345722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825133 -0.133401 0.480960 2 1 0 -0.969775 -0.487151 1.498171 3 1 0 0.191272 0.240799 0.408314 4 6 0 -1.004545 -1.331830 -0.483400 5 1 0 -0.859942 -0.978074 -1.500614 6 1 0 -2.020937 -1.706066 -0.410730 7 6 0 -1.807108 0.968970 0.177967 8 6 0 -1.487744 2.165656 -0.265939 9 1 0 -2.842224 0.723100 0.349600 10 1 0 -2.230644 2.915426 -0.461947 11 1 0 -0.467310 2.456470 -0.438231 12 6 0 -0.022515 -2.434160 -0.180476 13 6 0 -0.341786 -3.630869 0.263415 14 1 0 1.012600 -2.188164 -0.351947 15 1 0 0.401193 -4.380525 0.459553 16 1 0 -1.362192 -3.921758 0.435732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086636 0.000000 3 H 1.085533 1.750923 0.000000 4 C 1.548681 2.154372 2.167555 0.000000 5 H 2.154372 3.040688 2.496939 1.086636 0.000000 6 H 2.167564 2.496918 3.058592 1.085534 1.750922 7 C 1.507084 2.136435 2.139349 2.524915 2.739660 8 C 2.506507 3.227656 2.641739 3.537398 3.435345 9 H 2.195338 2.507985 3.072159 2.879877 3.201051 10 H 3.487102 4.124243 3.711692 4.420742 4.256406 11 H 2.771350 3.559077 2.461619 3.826471 3.616477 12 C 2.524914 2.739709 2.747324 1.507077 2.136408 13 C 3.537405 3.435398 3.910877 2.506504 3.227632 14 H 2.879765 3.200968 2.674404 2.195328 2.508020 15 H 4.420679 4.256366 4.626374 3.487091 4.124244 16 H 3.826504 3.616531 4.443072 2.771361 3.559068 6 7 8 9 10 6 H 0.000000 7 C 2.747382 0.000000 8 C 3.910945 1.315714 0.000000 9 H 2.674595 1.077672 2.072312 0.000000 10 H 4.626531 2.092263 1.073533 2.416389 0.000000 11 H 4.443109 2.094616 1.074962 3.043923 1.822237 12 C 2.139352 3.859346 4.828304 4.266150 5.794233 13 C 2.641758 4.828353 5.932381 5.021620 6.851855 14 H 3.072168 4.266036 5.021441 4.881321 6.047922 15 H 3.711716 5.794220 6.851782 6.048044 7.810674 16 H 2.461652 4.917684 6.129006 4.875717 6.950333 11 12 13 14 15 11 H 0.000000 12 C 4.917576 0.000000 13 C 6.128928 1.315707 0.000000 14 H 4.875470 1.077673 2.072301 0.000000 15 H 6.950167 2.092248 1.073533 2.416361 0.000000 16 H 6.499725 2.094611 1.074960 3.043916 1.822241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541623 0.153514 -0.531674 2 1 0 0.208086 -0.244991 -1.485993 3 1 0 0.642715 1.228306 -0.645622 4 6 0 -0.541629 -0.153595 0.531652 5 1 0 -0.208075 0.244876 1.485979 6 1 0 -0.642760 -1.228387 0.645577 7 6 0 1.868351 -0.456016 -0.158084 8 6 0 2.954306 0.222545 0.144174 9 1 0 1.893166 -1.533353 -0.147854 10 1 0 3.875744 -0.265247 0.400075 11 1 0 2.976700 1.297222 0.133692 12 6 0 -1.868330 0.456010 0.158118 13 6 0 -2.954330 -0.222465 -0.144137 14 1 0 -1.893028 1.533350 0.147721 15 1 0 -3.875683 0.265408 -0.400187 16 1 0 -2.976805 -1.297139 -0.133679 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9221256 1.3653803 1.3484835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1933931859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692458004 A.U. after 12 cycles Convg = 0.5551D-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 0.001584482 0.000762081 0.001630416 2 1 -0.000154881 0.000150404 -0.000660053 3 1 -0.000493884 0.000058540 -0.000431670 4 6 -0.001585532 -0.000765038 -0.001641718 5 1 0.000152821 -0.000147151 0.000659622 6 1 0.000494858 -0.000058232 0.000431777 7 6 -0.001404499 0.000499256 0.001601300 8 6 0.000569094 0.001297316 0.000446223 9 1 0.000304382 0.000118035 -0.000795340 10 1 -0.000285897 -0.000502478 -0.000514683 11 1 -0.000008733 -0.000685667 -0.000138197 12 6 0.001410641 -0.000487055 -0.001582940 13 6 -0.000568681 -0.001300852 -0.000432345 14 1 -0.000305740 -0.000120592 0.000786632 15 1 0.000284321 0.000498507 0.000508277 16 1 0.000007249 0.000682928 0.000132697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641718 RMS 0.000802708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002034959 RMS 0.000475503 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= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5406D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00236 0.00237 0.01261 0.01467 Eigenvalues --- 0.02669 0.02681 0.02682 0.03235 0.04054 Eigenvalues --- 0.04067 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16099 0.20766 0.21945 Eigenvalues --- 0.22000 0.23400 0.27466 0.28519 0.30052 Eigenvalues --- 0.36872 0.37221 0.37223 0.37226 0.37228 Eigenvalues --- 0.37230 0.37232 0.37233 0.37246 0.37581 Eigenvalues --- 0.53920 0.60414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.49598677D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86232 0.14433 -0.00665 Iteration 1 RMS(Cart)= 0.00878795 RMS(Int)= 0.00010059 Iteration 2 RMS(Cart)= 0.00014001 RMS(Int)= 0.00003852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05344 -0.00065 0.00034 -0.00231 -0.00197 2.05148 R2 2.05136 -0.00041 0.00028 -0.00151 -0.00124 2.05012 R3 2.92658 0.00203 -0.00093 0.00670 0.00577 2.93235 R4 2.84798 0.00095 -0.00047 0.00442 0.00395 2.85192 R5 2.05344 -0.00065 0.00034 -0.00231 -0.00196 2.05148 R6 2.05136 -0.00041 0.00028 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00443 0.00396 2.85192 R8 2.48634 0.00024 0.00020 0.00070 0.00090 2.48724 R9 2.03650 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.02868 -0.00006 0.00005 -0.00038 -0.00034 2.02835 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.48633 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00533 0.00433 1.87929 A2 1.89186 -0.00017 0.00073 -0.00192 -0.00120 1.89066 A3 1.91728 -0.00007 -0.00104 0.00264 0.00160 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00131 1.90955 A5 1.92248 -0.00027 0.00019 -0.00219 -0.00200 1.92048 A6 1.94481 0.00033 0.00100 -0.00221 -0.00121 1.94360 A7 1.89186 -0.00017 0.00073 -0.00192 -0.00120 1.89066 A8 1.91088 -0.00009 0.00007 -0.00139 -0.00132 1.90955 A9 1.94482 0.00033 0.00099 -0.00221 -0.00122 1.94360 A10 1.87496 0.00027 -0.00101 0.00534 0.00433 1.87929 A11 1.91725 -0.00007 -0.00104 0.00266 0.00163 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.18335 -0.00084 0.00077 -0.00570 -0.00504 2.17831 A14 2.01190 0.00069 -0.00089 0.00516 0.00416 2.01606 A15 2.08793 0.00015 0.00011 0.00053 0.00053 2.08845 A16 2.12805 -0.00012 0.00035 -0.00156 -0.00126 2.12679 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.02495 0.00065 -0.00117 0.00587 0.00465 2.02960 A19 2.18337 -0.00084 0.00078 -0.00572 -0.00505 2.17831 A20 2.01190 0.00069 -0.00089 0.00517 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00054 2.08846 A22 2.12804 -0.00012 0.00035 -0.00155 -0.00125 2.12679 A23 2.13006 -0.00052 0.00083 -0.00405 -0.00327 2.12679 A24 2.02496 0.00065 -0.00117 0.00586 0.00464 2.02961 D1 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D2 1.10122 -0.00018 0.00077 -0.00452 -0.00375 1.09747 D3 -1.02987 0.00001 -0.00018 0.00068 0.00050 -1.02937 D4 -1.10130 0.00018 -0.00076 0.00454 0.00379 -1.09751 D5 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D6 1.01046 0.00018 -0.00094 0.00521 0.00427 1.01473 D7 1.02976 -0.00001 0.00020 -0.00063 -0.00043 1.02933 D8 -1.01057 -0.00018 0.00096 -0.00516 -0.00420 -1.01477 D9 3.14152 0.00000 0.00001 0.00004 0.00005 3.14157 D10 2.19374 0.00025 -0.01866 0.03033 0.01167 2.20542 D11 -0.94789 -0.00027 -0.01974 0.00243 -0.01732 -0.96522 D12 0.13177 0.00013 -0.01691 0.02351 0.00661 0.13838 D13 -3.00987 -0.00039 -0.01799 -0.00439 -0.02239 -3.03226 D14 -1.99258 0.00020 -0.01781 0.02825 0.01045 -1.98212 D15 1.14897 -0.00032 -0.01888 0.00035 -0.01854 1.13043 D16 1.99259 -0.00020 0.01785 -0.02826 -0.01042 1.98217 D17 -1.14873 0.00031 0.01888 -0.00067 0.01821 -1.13052 D18 -2.19374 -0.00025 0.01871 -0.03033 -0.01163 -2.20537 D19 0.94812 0.00027 0.01973 -0.00274 0.01701 0.96513 D20 -0.13177 -0.00012 0.01696 -0.02350 -0.00655 -0.13832 D21 3.01008 0.00039 0.01798 0.00409 0.02209 3.03217 D22 -3.13762 -0.00084 -0.00051 -0.03021 -0.03071 3.11486 D23 -0.01430 0.00003 0.00326 -0.01207 -0.00879 -0.02309 D24 0.00402 -0.00030 0.00061 -0.00118 -0.00059 0.00342 D25 3.12734 0.00057 0.00439 0.01696 0.02133 -3.13452 D26 3.13784 0.00083 0.00046 0.02991 0.03036 -3.11499 D27 0.01432 -0.00003 -0.00328 0.01205 0.00875 0.02308 D28 -0.00403 0.00030 -0.00061 0.00121 0.00062 -0.00341 D29 -3.12754 -0.00057 -0.00435 -0.01665 -0.02099 3.13466 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.027021 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-9.039108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822882 -0.134846 0.484822 2 1 0 -0.962585 -0.495151 1.499309 3 1 0 0.191566 0.241443 0.405678 4 6 0 -1.006737 -1.330344 -0.487214 5 1 0 -0.867056 -0.970036 -1.501702 6 1 0 -2.021179 -1.706647 -0.408052 7 6 0 -1.808433 0.969532 0.190476 8 6 0 -1.486369 2.163633 -0.259813 9 1 0 -2.844599 0.720385 0.346582 10 1 0 -2.229818 2.906960 -0.476246 11 1 0 -0.464546 2.447472 -0.434355 12 6 0 -0.021167 -2.434706 -0.192881 13 6 0 -0.343205 -3.628827 0.257360 14 1 0 1.014987 -2.185570 -0.349087 15 1 0 0.400255 -4.372178 0.473670 16 1 0 -1.365023 -3.912696 0.431881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084878 1.752330 0.000000 4 C 1.551732 2.155405 2.168802 0.000000 5 H 2.155405 3.039853 2.495287 1.085597 0.000000 6 H 2.168802 2.495270 3.058341 1.084879 1.752332 7 C 1.509172 2.138644 2.139257 2.528124 2.740726 8 C 2.505535 3.230788 2.636885 3.534068 3.427203 9 H 2.199516 2.519580 3.074277 2.877228 3.191293 10 H 3.486503 4.133165 3.707542 4.410305 4.235537 11 H 2.764355 3.556139 2.450042 3.816892 3.602860 12 C 2.528119 2.740739 2.750509 1.509170 2.138644 13 C 3.534082 3.427243 3.909855 2.505531 3.230773 14 H 2.877262 3.191375 2.671719 2.199514 2.519550 15 H 4.410348 4.235635 4.618838 3.486499 4.133127 16 H 3.816919 3.602912 4.436274 2.764353 3.556117 6 7 8 9 10 6 H 0.000000 7 C 2.750533 0.000000 8 C 3.909868 1.316193 0.000000 9 H 2.671700 1.077072 2.072552 0.000000 10 H 4.618825 2.091819 1.073356 2.415804 0.000000 11 H 4.436271 2.093025 1.074780 3.042589 1.824574 12 C 2.139255 3.863951 4.826595 4.268183 5.787212 13 C 2.636882 4.826621 5.926794 5.018025 6.842075 14 H 3.074272 4.268196 5.018000 4.881079 6.039767 15 H 3.707537 5.787259 6.842089 6.039820 7.797786 16 H 2.450037 4.908263 6.116776 4.864346 6.933994 11 12 13 14 15 11 H 0.000000 12 C 4.908213 0.000000 13 C 6.116748 1.316188 0.000000 14 H 4.864295 1.077073 2.072549 0.000000 15 H 6.933975 2.091814 1.073356 2.415798 0.000000 16 H 6.481741 2.093020 1.074780 3.042586 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540488 0.154093 -0.534894 2 1 0 0.201461 -0.242498 -1.486889 3 1 0 0.643968 1.228528 -0.643722 4 6 0 -0.540484 -0.154119 0.534862 5 1 0 -0.201448 0.242453 1.486862 6 1 0 -0.643980 -1.228554 0.643673 7 6 0 1.869421 -0.458592 -0.165900 8 6 0 2.951433 0.223983 0.143462 9 1 0 1.892269 -1.535068 -0.138291 10 1 0 3.867080 -0.261608 0.422541 11 1 0 2.966284 1.298617 0.133866 12 6 0 -1.869405 0.458591 0.165878 13 6 0 -2.951442 -0.223956 -0.143440 14 1 0 -1.892259 1.535069 0.138369 15 1 0 -3.867113 0.261660 -0.422398 16 1 0 -2.966323 -1.298590 -0.133821 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7945494 1.3670226 1.3503337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578368954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692520670 A.U. after 9 cycles Convg = 0.8159D-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 0.000160462 0.000459222 0.000999794 2 1 0.000080859 -0.000016932 -0.000008023 3 1 -0.000128412 0.000099513 -0.000066935 4 6 -0.000161881 -0.000455871 -0.000995334 5 1 -0.000080125 0.000016003 0.000008435 6 1 0.000128476 -0.000099276 0.000066905 7 6 0.000029369 -0.000323701 -0.000912640 8 6 0.000036947 -0.000109726 -0.000333614 9 1 0.000135538 0.000086090 0.000275270 10 1 -0.000001358 0.000122129 0.000289716 11 1 -0.000053424 -0.000019310 0.000226157 12 6 -0.000027326 0.000324102 0.000899251 13 6 -0.000038450 0.000102855 0.000328252 14 1 -0.000135540 -0.000084281 -0.000269747 15 1 0.000001234 -0.000121111 -0.000285580 16 1 0.000053630 0.000020294 -0.000221908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999794 RMS 0.000327095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000554083 RMS 0.000150786 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= -6.27D-05 DEPred=-9.04D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5910D+00 2.3436D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00236 0.00237 0.01260 0.01676 Eigenvalues --- 0.02672 0.02681 0.02681 0.03882 0.04086 Eigenvalues --- 0.04162 0.05142 0.05369 0.08963 0.09115 Eigenvalues --- 0.12425 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20364 0.21954 Eigenvalues --- 0.22001 0.23394 0.27730 0.28519 0.28888 Eigenvalues --- 0.36556 0.37221 0.37223 0.37225 0.37228 Eigenvalues --- 0.37230 0.37232 0.37233 0.37246 0.37524 Eigenvalues --- 0.53920 0.60266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94360935D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75853 0.28893 -0.14762 0.10016 Iteration 1 RMS(Cart)= 0.01254856 RMS(Int)= 0.00005924 Iteration 2 RMS(Cart)= 0.00008724 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00004 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00019 0.00075 -0.00067 0.00008 2.85201 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.48724 -0.00007 -0.00055 0.00066 0.00011 2.48736 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00025 2.03079 R12 2.48724 -0.00007 -0.00055 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00008 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00016 -0.00002 0.00034 0.00032 1.91920 A4 1.90955 0.00013 -0.00004 0.00021 0.00016 1.90972 A5 1.92048 -0.00006 -0.00075 -0.00105 -0.00180 1.91868 A6 1.94360 -0.00024 0.00046 -0.00044 0.00002 1.94362 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90955 0.00013 -0.00004 0.00021 0.00016 1.90971 A9 1.94360 -0.00023 0.00047 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.91888 0.00015 -0.00003 0.00035 0.00032 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00181 1.91867 A13 2.17831 -0.00003 -0.00012 -0.00028 -0.00036 2.17795 A14 2.01606 -0.00002 0.00039 -0.00015 0.00027 2.01633 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00065 2.12615 A18 2.02960 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08846 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14158 D2 1.09747 -0.00007 -0.00037 -0.00070 -0.00107 1.09640 D3 -1.02937 0.00007 0.00030 0.00079 0.00108 -1.02829 D4 -1.09751 0.00007 0.00037 0.00075 0.00113 -1.09638 D5 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D6 1.01473 0.00014 0.00067 0.00152 0.00218 1.01691 D7 1.02933 -0.00007 -0.00030 -0.00072 -0.00102 1.02831 D8 -1.01477 -0.00014 -0.00067 -0.00145 -0.00212 -1.01689 D9 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D10 2.20542 -0.00015 -0.02546 -0.00111 -0.02657 2.17884 D11 -0.96522 0.00013 -0.01548 0.00035 -0.01513 -0.98035 D12 0.13838 -0.00018 -0.02538 -0.00077 -0.02614 0.11224 D13 -3.03226 0.00010 -0.01539 0.00069 -0.01469 -3.04695 D14 -1.98212 -0.00015 -0.02511 -0.00002 -0.02512 -2.00725 D15 1.13043 0.00012 -0.01512 0.00144 -0.01368 1.11675 D16 1.98217 0.00015 0.02509 -0.00001 0.02508 2.00725 D17 -1.13052 -0.00012 0.01522 -0.00143 0.01379 -1.11673 D18 -2.20537 0.00015 0.02544 0.00109 0.02653 -2.17884 D19 0.96513 -0.00012 0.01557 -0.00033 0.01524 0.98037 D20 -0.13832 0.00018 0.02535 0.00075 0.02609 -0.11223 D21 3.03217 -0.00009 0.01548 -0.00068 0.01480 3.04697 D22 3.11486 0.00041 0.01032 0.00091 0.01123 3.12609 D23 -0.02309 -0.00003 0.00271 0.00201 0.00472 -0.01837 D24 0.00342 0.00013 -0.00006 -0.00059 -0.00065 0.00277 D25 -3.13452 -0.00032 -0.00766 0.00050 -0.00716 3.14150 D26 -3.11499 -0.00041 -0.01020 -0.00089 -0.01109 -3.12608 D27 0.02308 0.00003 -0.00269 -0.00202 -0.00472 0.01836 D28 -0.00341 -0.00012 0.00005 0.00058 0.00063 -0.00278 D29 3.13466 0.00031 0.00756 -0.00055 0.00700 -3.14152 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030643 0.001800 NO RMS Displacement 0.012537 0.001200 NO Predicted change in Energy=-1.466473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820581 -0.129954 0.479051 2 1 0 -0.953277 -0.480190 1.497937 3 1 0 0.192351 0.247687 0.389463 4 6 0 -1.009006 -1.335239 -0.481506 5 1 0 -0.876302 -0.985005 -1.500392 6 1 0 -2.021941 -1.712873 -0.391923 7 6 0 -1.808500 0.971075 0.179907 8 6 0 -1.486925 2.170111 -0.257612 9 1 0 -2.844424 0.718816 0.331251 10 1 0 -2.230769 2.914587 -0.468803 11 1 0 -0.464589 2.458439 -0.420607 12 6 0 -0.021098 -2.436276 -0.182351 13 6 0 -0.342685 -3.635312 0.255163 14 1 0 1.014830 -2.184018 -0.333671 15 1 0 0.401152 -4.379790 0.466370 16 1 0 -1.365025 -3.923633 0.418152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085542 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169677 0.000000 5 H 2.156944 3.041502 2.496617 1.085543 0.000000 6 H 2.169676 2.496622 3.058995 1.084744 1.752422 7 C 1.509217 2.138874 2.137898 2.528980 2.742014 8 C 2.505391 3.223481 2.633322 3.544857 3.445593 9 H 2.199590 2.524918 3.073655 2.872016 3.182989 10 H 3.486586 4.126083 3.704117 4.421977 4.255064 11 H 2.763312 3.543327 2.444423 3.833026 3.632182 12 C 2.528981 2.742006 2.752488 1.509218 2.138877 13 C 3.544862 3.445592 3.921987 2.505395 3.223484 14 H 2.872008 3.182964 2.666943 2.199590 2.524926 15 H 4.421979 4.255055 4.632825 3.486590 4.126089 16 H 3.833031 3.632185 4.452657 2.763316 3.543331 6 7 8 9 10 6 H 0.000000 7 C 2.752476 0.000000 8 C 3.921970 1.316252 0.000000 9 H 2.666940 1.076884 2.072636 0.000000 10 H 4.632808 2.091978 1.073382 2.416210 0.000000 11 H 4.452641 2.092598 1.074650 3.042236 1.824770 12 C 2.137897 3.864722 4.834575 4.264922 5.796243 13 C 2.633323 4.834571 5.939289 5.022242 6.854937 14 H 3.073654 4.264923 5.022250 4.874670 6.045489 15 H 3.704118 5.796239 6.854939 6.045478 7.810858 16 H 2.444426 4.920528 6.132310 4.873244 6.949637 11 12 13 14 15 11 H 0.000000 12 C 4.920537 0.000000 13 C 6.132319 1.316254 0.000000 14 H 4.873258 1.076884 2.072638 0.000000 15 H 6.949649 2.091981 1.073382 2.416213 0.000000 16 H 6.499626 2.092599 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544782 0.175227 -0.524623 2 1 0 0.212947 -0.181118 -1.494833 3 1 0 0.651194 1.252885 -0.587882 4 6 0 -0.544780 -0.175215 0.524628 5 1 0 -0.212949 0.181138 1.494836 6 1 0 -0.651184 -1.252872 0.587892 7 6 0 1.870757 -0.452827 -0.170966 8 6 0 2.958016 0.217305 0.147326 9 1 0 1.889694 -1.529541 -0.173663 10 1 0 3.874363 -0.278782 0.404919 11 1 0 2.977734 1.291687 0.161056 12 6 0 -1.870760 0.452826 0.170963 13 6 0 -2.958017 -0.217317 -0.147323 14 1 0 -1.889699 1.529541 0.173635 15 1 0 -3.874364 0.278761 -0.404932 16 1 0 -2.977726 -1.291699 -0.161048 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364068 1.3627410 1.3452981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0629969255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534468 A.U. after 10 cycles Convg = 0.7685D-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 -0.000104127 0.000221850 -0.000040480 2 1 -0.000042240 -0.000080304 -0.000009802 3 1 0.000029810 -0.000027451 -0.000012809 4 6 0.000104066 -0.000222521 0.000040722 5 1 0.000042359 0.000080089 0.000009943 6 1 -0.000029952 0.000027390 0.000012658 7 6 0.000192975 0.000051283 -0.000030631 8 6 -0.000063660 -0.000143992 -0.000006829 9 1 -0.000019916 -0.000031643 0.000025290 10 1 0.000010422 0.000009212 0.000018765 11 1 -0.000007612 0.000011829 0.000002544 12 6 -0.000193390 -0.000052376 0.000031993 13 6 0.000064063 0.000146638 0.000007081 14 1 0.000019984 0.000031130 -0.000026000 15 1 -0.000010349 -0.000009142 -0.000019127 16 1 0.000007568 -0.000011993 -0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222521 RMS 0.000076651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151311 RMS 0.000043946 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.57D-02 DXNew= 2.5910D+00 2.2712D-01 Trust test= 9.41D-01 RLast= 7.57D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00236 0.00237 0.01260 0.01704 Eigenvalues --- 0.02681 0.02681 0.02687 0.03886 0.04088 Eigenvalues --- 0.04478 0.05134 0.05367 0.08965 0.09127 Eigenvalues --- 0.12623 0.12666 0.15259 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20769 0.21955 Eigenvalues --- 0.22000 0.23488 0.27419 0.28519 0.28952 Eigenvalues --- 0.36656 0.37220 0.37224 0.37225 0.37228 Eigenvalues --- 0.37230 0.37233 0.37235 0.37246 0.37558 Eigenvalues --- 0.53920 0.60285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.16243583D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83935 0.11344 0.06647 -0.02043 0.00118 Iteration 1 RMS(Cart)= 0.00325171 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.48736 -0.00013 -0.00009 -0.00014 -0.00023 2.48713 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.48736 -0.00013 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90972 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91868 0.00003 0.00035 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00016 0.00051 1.91919 A13 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A14 2.01633 -0.00007 -0.00011 -0.00026 -0.00037 2.01597 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12693 0.00000 -0.00001 0.00007 0.00006 2.12699 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D2 1.09640 0.00001 0.00024 -0.00017 0.00006 1.09647 D3 -1.02829 -0.00001 -0.00017 -0.00019 -0.00036 -1.02865 D4 -1.09638 -0.00001 -0.00025 0.00017 -0.00008 -1.09646 D5 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D6 1.01691 -0.00002 -0.00042 -0.00002 -0.00043 1.01648 D7 1.02831 0.00001 0.00016 0.00019 0.00034 1.02865 D8 -1.01689 0.00002 0.00040 0.00001 0.00041 -1.01647 D9 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D10 2.17884 0.00005 0.00626 0.00051 0.00677 2.18561 D11 -0.98035 0.00005 0.00594 0.00024 0.00618 -0.97416 D12 0.11224 -0.00001 0.00618 -0.00021 0.00597 0.11821 D13 -3.04695 -0.00001 0.00587 -0.00048 0.00538 -3.04157 D14 -2.00725 0.00000 0.00596 -0.00005 0.00591 -2.00134 D15 1.11675 0.00000 0.00565 -0.00033 0.00532 1.12207 D16 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D17 -1.11673 0.00000 -0.00565 0.00030 -0.00535 -1.12208 D18 -2.17884 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D19 0.98037 -0.00005 -0.00595 -0.00027 -0.00621 0.97416 D20 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D21 3.04697 0.00001 -0.00587 0.00046 -0.00541 3.04156 D22 3.12609 0.00002 -0.00028 0.00021 -0.00007 3.12602 D23 -0.01837 -0.00001 -0.00080 0.00010 -0.00070 -0.01906 D24 0.00277 0.00002 0.00005 0.00049 0.00054 0.00332 D25 3.14150 0.00000 -0.00047 0.00039 -0.00008 3.14142 D26 -3.12608 -0.00002 0.00028 -0.00023 0.00005 -3.12603 D27 0.01836 0.00001 0.00080 -0.00010 0.00070 0.01906 D28 -0.00278 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14152 0.00001 0.00048 -0.00035 0.00012 -3.14140 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008337 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-8.057377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821318 -0.130961 0.480499 2 1 0 -0.956386 -0.483905 1.498156 3 1 0 0.192026 0.246306 0.393737 4 6 0 -1.008280 -1.334234 -0.482940 5 1 0 -0.873212 -0.981290 -1.500597 6 1 0 -2.021624 -1.711501 -0.396179 7 6 0 -1.808398 0.970498 0.181708 8 6 0 -1.486846 2.168293 -0.258854 9 1 0 -2.844233 0.719268 0.335635 10 1 0 -2.230488 2.913082 -0.469641 11 1 0 -0.464644 2.455622 -0.424409 12 6 0 -0.021200 -2.435693 -0.184148 13 6 0 -0.342754 -3.633490 0.256406 14 1 0 1.014634 -2.184466 -0.338082 15 1 0 0.400888 -4.378283 0.467182 16 1 0 -1.364956 -3.920821 0.421954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040859 2.496041 1.085559 0.000000 6 H 2.169656 2.496042 3.058958 1.084769 1.752655 7 C 1.508912 2.138749 2.138015 2.528584 2.741204 8 C 2.505221 3.225310 2.634106 3.542165 3.440689 9 H 2.199104 2.522508 3.073424 2.873614 3.185682 10 H 3.486362 4.127357 3.704819 4.419690 4.251023 11 H 2.763419 3.546672 2.445742 3.829096 3.624565 12 C 2.528584 2.741203 2.751825 1.508912 2.138749 13 C 3.542168 3.440693 3.918886 2.505221 3.225308 14 H 2.873618 3.185686 2.668501 2.199104 2.522505 15 H 4.419696 4.251032 4.629886 3.486361 4.127353 16 H 3.829101 3.624573 4.448589 2.763419 3.546669 6 7 8 9 10 6 H 0.000000 7 C 2.751825 0.000000 8 C 3.918883 1.316131 0.000000 9 H 2.668496 1.076924 2.072581 0.000000 10 H 4.629880 2.091900 1.073380 2.416190 0.000000 11 H 4.448584 2.092522 1.074646 3.042210 1.824698 12 C 2.138015 3.863945 4.832224 4.265380 5.794122 13 C 2.634106 4.832225 5.935918 5.020973 6.851882 14 H 3.073424 4.265383 5.020974 4.876107 6.044263 15 H 3.704819 5.794126 6.851884 6.044265 7.808058 16 H 2.445741 4.917252 6.128268 4.870948 6.945957 11 12 13 14 15 11 H 0.000000 12 C 4.917249 0.000000 13 C 6.128266 1.316131 0.000000 14 H 4.870947 1.076924 2.072581 0.000000 15 H 6.945958 2.091900 1.073380 2.416189 0.000000 16 H 6.495069 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169743 -0.527401 2 1 0 0.210045 -0.197601 -1.492832 3 1 0 0.649510 1.246737 -0.602573 4 6 0 -0.543871 -0.169743 0.527398 5 1 0 -0.210044 0.197602 1.492828 6 1 0 -0.649508 -1.246736 0.602570 7 6 0 1.870201 -0.454178 -0.169087 8 6 0 2.956242 0.218951 0.146531 9 1 0 1.890260 -1.530908 -0.165347 10 1 0 3.872956 -0.274548 0.407758 11 1 0 2.974879 1.293410 0.153822 12 6 0 -1.870200 0.454178 0.169083 13 6 0 -2.956243 -0.218951 -0.146528 14 1 0 -1.890262 1.530908 0.165350 15 1 0 -3.872960 0.274548 -0.407743 16 1 0 -2.974881 -1.293411 -0.153811 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053039 1.3639171 1.3466847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977030151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.6049D-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 -0.000012936 0.000067347 0.000042467 2 1 0.000003270 -0.000001800 -0.000000300 3 1 0.000001060 -0.000019643 -0.000002358 4 6 0.000012866 -0.000067024 -0.000042006 5 1 -0.000003196 0.000001739 0.000000285 6 1 -0.000001030 0.000019614 0.000002408 7 6 0.000008225 -0.000026525 -0.000002726 8 6 -0.000008583 0.000025154 0.000001292 9 1 -0.000007360 0.000001141 0.000007410 10 1 0.000002467 -0.000003036 -0.000006267 11 1 0.000005056 0.000004234 0.000000129 12 6 -0.000008209 0.000026353 0.000001417 13 6 0.000008481 -0.000025669 -0.000002074 14 1 0.000007352 -0.000000935 -0.000006786 15 1 -0.000002460 0.000003137 0.000006714 16 1 -0.000005003 -0.000004088 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067347 RMS 0.000018896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059870 RMS 0.000010252 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= -8.11D-07 DEPred=-8.06D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00236 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02715 0.03906 0.04090 Eigenvalues --- 0.04489 0.05155 0.05369 0.08706 0.08961 Eigenvalues --- 0.12621 0.12756 0.15308 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20627 0.21955 Eigenvalues --- 0.22000 0.23419 0.26822 0.28519 0.30040 Eigenvalues --- 0.36638 0.37216 0.37224 0.37225 0.37227 Eigenvalues --- 0.37229 0.37233 0.37236 0.37262 0.37549 Eigenvalues --- 0.53920 0.61282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.51624403D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99794 0.00042 0.00195 0.00108 -0.00138 Iteration 1 RMS(Cart)= 0.00016924 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91938 0.00000 0.00001 0.00003 0.00004 1.91942 A12 1.91919 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A14 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09647 0.00001 -0.00001 0.00011 0.00011 1.09657 D3 -1.02865 0.00000 0.00000 0.00002 0.00003 -1.02863 D4 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D8 -1.01647 0.00001 -0.00001 0.00009 0.00008 -1.01639 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.18561 0.00000 0.00024 0.00001 0.00025 2.18587 D11 -0.97416 0.00000 0.00022 0.00018 0.00040 -0.97376 D12 0.11821 -0.00001 0.00022 -0.00007 0.00015 0.11836 D13 -3.04157 0.00000 0.00021 0.00009 0.00030 -3.04127 D14 -2.00134 0.00000 0.00023 0.00001 0.00024 -2.00110 D15 1.12207 0.00000 0.00021 0.00017 0.00038 1.12245 D16 2.00135 0.00000 -0.00023 -0.00002 -0.00025 2.00110 D17 -1.12208 0.00000 -0.00021 -0.00015 -0.00036 -1.12244 D18 -2.18560 0.00000 -0.00024 -0.00003 -0.00027 -2.18587 D19 0.97416 0.00000 -0.00022 -0.00016 -0.00038 0.97378 D20 -0.11820 0.00001 -0.00022 0.00006 -0.00017 -0.11837 D21 3.04156 0.00000 -0.00021 -0.00007 -0.00028 3.04128 D22 3.12602 0.00000 -0.00002 -0.00011 -0.00013 3.12588 D23 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D24 0.00332 -0.00001 -0.00001 -0.00028 -0.00029 0.00303 D25 3.14142 0.00000 -0.00002 -0.00015 -0.00017 3.14125 D26 -3.12603 0.00001 0.00002 0.00014 0.00017 -3.12587 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14140 0.00000 0.00002 0.00011 0.00014 -3.14127 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.028600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.9612 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6796 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8229 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0001 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 58.2398 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.9375 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -58.2397 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 125.2263 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -55.8155 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.7727 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -174.2691 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -114.6683 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 64.2899 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 114.6687 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -64.2904 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -125.2259 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 55.8151 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) -6.7723 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 174.2687 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1077 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0922 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.19 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9901 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) -179.1085 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) 1.0922 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821318 -0.130961 0.480499 2 1 0 -0.956386 -0.483905 1.498156 3 1 0 0.192026 0.246306 0.393737 4 6 0 -1.008280 -1.334234 -0.482940 5 1 0 -0.873212 -0.981290 -1.500597 6 1 0 -2.021624 -1.711501 -0.396179 7 6 0 -1.808398 0.970498 0.181708 8 6 0 -1.486846 2.168293 -0.258854 9 1 0 -2.844233 0.719268 0.335635 10 1 0 -2.230488 2.913082 -0.469641 11 1 0 -0.464644 2.455622 -0.424409 12 6 0 -0.021200 -2.435693 -0.184148 13 6 0 -0.342754 -3.633490 0.256406 14 1 0 1.014634 -2.184466 -0.338082 15 1 0 0.400888 -4.378283 0.467182 16 1 0 -1.364956 -3.920821 0.421954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.156500 3.040859 2.496041 1.085559 0.000000 6 H 2.169656 2.496042 3.058958 1.084769 1.752655 7 C 1.508912 2.138749 2.138015 2.528584 2.741204 8 C 2.505221 3.225310 2.634106 3.542165 3.440689 9 H 2.199104 2.522508 3.073424 2.873614 3.185682 10 H 3.486362 4.127357 3.704819 4.419690 4.251023 11 H 2.763419 3.546672 2.445742 3.829096 3.624565 12 C 2.528584 2.741203 2.751825 1.508912 2.138749 13 C 3.542168 3.440693 3.918886 2.505221 3.225308 14 H 2.873618 3.185686 2.668501 2.199104 2.522505 15 H 4.419696 4.251032 4.629886 3.486361 4.127353 16 H 3.829101 3.624573 4.448589 2.763419 3.546669 6 7 8 9 10 6 H 0.000000 7 C 2.751825 0.000000 8 C 3.918883 1.316131 0.000000 9 H 2.668496 1.076924 2.072581 0.000000 10 H 4.629880 2.091900 1.073380 2.416190 0.000000 11 H 4.448584 2.092522 1.074646 3.042210 1.824698 12 C 2.138015 3.863945 4.832224 4.265380 5.794122 13 C 2.634106 4.832225 5.935918 5.020973 6.851882 14 H 3.073424 4.265383 5.020974 4.876107 6.044263 15 H 3.704819 5.794126 6.851884 6.044265 7.808058 16 H 2.445741 4.917252 6.128268 4.870948 6.945957 11 12 13 14 15 11 H 0.000000 12 C 4.917249 0.000000 13 C 6.128266 1.316131 0.000000 14 H 4.870947 1.076924 2.072581 0.000000 15 H 6.945958 2.091900 1.073380 2.416189 0.000000 16 H 6.495069 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543872 0.169743 -0.527401 2 1 0 0.210045 -0.197601 -1.492832 3 1 0 0.649510 1.246737 -0.602573 4 6 0 -0.543871 -0.169743 0.527398 5 1 0 -0.210044 0.197602 1.492828 6 1 0 -0.649508 -1.246736 0.602570 7 6 0 1.870201 -0.454178 -0.169087 8 6 0 2.956242 0.218951 0.146531 9 1 0 1.890260 -1.530908 -0.165347 10 1 0 3.872956 -0.274548 0.407758 11 1 0 2.974879 1.293410 0.153822 12 6 0 -1.870200 0.454178 0.169083 13 6 0 -2.956243 -0.218951 -0.146528 14 1 0 -1.890262 1.530908 0.165350 15 1 0 -3.872960 0.274548 -0.407743 16 1 0 -2.974881 -1.293411 -0.153811 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053039 1.3639171 1.3466847 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.049135 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049135 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499274 -0.043498 -0.001046 0.002813 4 C 0.234554 -0.049135 -0.043498 5.462989 0.382656 0.391661 5 H -0.049135 0.003368 -0.001046 0.382656 0.500985 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 8 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 9 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 10 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 11 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 12 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 13 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 14 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 15 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 16 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 7 8 9 10 11 12 1 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 2 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 3 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 4 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 5 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 6 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C 0.000763 -0.000137 -0.000070 0.000056 2 H 0.000918 0.000209 -0.000010 0.000062 3 H 0.000182 0.001403 0.000000 0.000003 4 C -0.080102 -0.040147 0.002628 -0.001951 5 H 0.000950 -0.000553 -0.000059 0.000058 6 H 0.001785 0.002211 0.000055 0.002263 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= 1.6270 YZ= 0.2381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= 1.6270 YZ= 0.2381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0945 YYYY= -93.2289 ZZZZ= -87.8184 XXXY= -3.8999 XXXZ= 36.2174 YYYX= 1.7141 YYYZ= 0.1250 ZZZX= 1.0228 ZZZY= 1.3288 XXYY= -183.1996 XXZZ= -217.8856 YYZZ= -33.4076 XXYZ= -1.2370 YYXZ= 0.6187 ZZXY= 0.2038 N-N= 2.130977030151D+02 E-N=-9.643706167978D+02 KE= 2.312831640937D+02 1|1|UNPC-CHWS-100|FOpt|RHF|3-21G|C6H10|MAW210|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||react_anti_maw||0,1|C,-0.8213181207,-0.130960 668,0.4804988482|H,-0.9563855379,-0.483905306,1.4981556265|H,0.1920260 822,0.2463064322,0.3937367717|C,-1.0082797475,-1.334234439,-0.48293983 44|H,-0.8732117009,-0.9812897967,-1.5005965151|H,-2.0216242389,-1.7115 010057,-0.3961785005|C,-1.8083979786,0.9704983065,0.1817080145|C,-1.48 68456708,2.168292574,-0.2588537557|H,-2.8442328081,0.7192676193,0.3356 352174|H,-2.2304877776,2.9130817289,-0.4696406824|H,-0.4646435014,2.45 56220048,-0.42440897|C,-0.0212003181,-2.4356934554,-0.1841482808|C,-0. 3427536466,-3.6334898775,0.2564062211|H,1.0146342146,-2.1844655478,-0. 3380823865|H,0.4008875287,-4.3782831362,0.4671817788|H,-1.3649564884,- 3.9208212735,0.4219538972||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6925353|RMSD=6.049e-009|RMSF=1.890e-005|Dipole=-0.0000002,-0.0000034,- 0.0000078|Quadrupole=1.9430817,0.0967453,-2.0398271,0.3322662,-0.45065 19,-1.4238573|PG=C01 [X(C6H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 12:37:48 2012.