Entering Link 1 = C:\G09W\l1.exe PID= 2088. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_app3\1_5_hexadiene_app3 _HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 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; ---------------------------------------- 1-5 hexadiene HF app3 3-21G optimisation ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.82566 1.43772 -5.03238 H 1.45495 0.58845 -4.86615 H 1.24011 2.42387 -5.00684 C -1.09278 -0.15494 -5.312 C 0.00897 -1.18317 -4.99501 H -1.87332 -0.23274 -4.58425 H -1.4922 -0.34886 -6.28553 H 0.78131 -1.11718 -5.7326 H 0.42029 -0.9787 -4.02862 C -0.59286 -2.60065 -5.00731 C -1.89647 -2.78052 -5.33103 H 0.01826 -3.4435 -4.76027 H -2.50759 -1.93767 -5.57808 H -2.31463 -3.7654 -5.33958 C -0.49628 1.26437 -5.27525 H -1.12558 2.11364 -5.44147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 179.01 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.99 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 59.01 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 59.01 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 179.01 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.99 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.99 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 59.01 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 179.01 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 1.97 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -178.03 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 121.97 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -58.03 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -118.03 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 61.97 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 2.96 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -177.04 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -117.04 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 62.96 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 122.96 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -57.04 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825657 1.437725 -5.032376 2 1 0 1.454947 0.588453 -4.866151 3 1 0 1.240107 2.423868 -5.006840 4 6 0 -1.092783 -0.154938 -5.311999 5 6 0 0.008969 -1.183168 -4.995005 6 1 0 -1.873318 -0.232740 -4.584254 7 1 0 -1.492202 -0.348859 -6.285528 8 1 0 0.781307 -1.117184 -5.732597 9 1 0 0.420287 -0.978698 -4.028615 10 6 0 -0.592857 -2.600650 -5.007311 11 6 0 -1.896474 -2.780525 -5.331034 12 1 0 0.018263 -3.443502 -4.760266 13 1 0 -2.507593 -1.937672 -5.578081 14 1 0 -2.314625 -3.765398 -5.339584 15 6 0 -0.496285 1.264372 -5.275246 16 1 0 -1.125575 2.113644 -5.441468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 2.745443 2.290436 3.811372 1.540000 0.000000 6 H 3.205578 3.439647 4.114555 1.070000 2.148263 7 H 3.183511 3.402774 4.097386 1.070000 2.148263 8 H 2.649498 2.028231 3.643662 2.148263 1.070000 9 H 2.647822 2.056198 3.634073 2.148263 1.070000 10 C 4.280336 3.792598 5.348415 2.514809 1.540000 11 C 5.029197 4.774741 6.085142 2.745904 2.509019 12 H 4.955029 4.281581 5.998311 3.514753 2.272510 13 H 4.775108 4.752881 5.778807 2.291425 2.691159 14 H 6.085084 5.778394 7.145199 3.811704 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 3.515038 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 3.024560 2.462701 0.000000 9 H 2.475037 3.024560 1.747303 0.000000 10 C 2.724987 2.741025 2.148263 2.148263 0.000000 11 C 2.655075 2.643387 3.177807 3.210958 1.355200 12 H 3.730691 3.766264 2.634277 2.602344 1.070000 13 H 2.072871 2.013909 3.393219 3.448617 2.105120 14 H 3.639361 3.639221 4.092956 4.118748 2.105120 15 C 2.148263 2.148263 2.741025 2.724987 3.875500 16 H 2.607576 2.628835 3.762872 3.734758 4.764120 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.280751 4.763826 3.793436 5.348746 0.000000 16 H 4.955741 5.714392 4.282733 5.998946 1.070000 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 2.461769 -0.512297 -0.021854 2 1 0 1.902569 -1.423792 -0.058895 3 1 0 3.531376 -0.540699 -0.016092 4 6 0 0.275882 0.718999 0.009474 5 6 0 -0.275784 -0.718786 0.003090 6 1 0 -0.072033 1.230637 0.882447 7 1 0 -0.062512 1.234742 -0.864825 8 1 0 0.058014 -1.224969 -0.878532 9 1 0 0.076680 -1.239889 0.868607 10 6 0 -1.815153 -0.678045 0.019884 11 6 0 -2.462010 0.512017 -0.023653 12 1 0 -2.373989 -1.589353 0.065928 13 1 0 -1.903174 1.423326 -0.069700 14 1 0 -3.531572 0.540324 -0.011985 15 6 0 1.815317 0.678121 0.017766 16 1 0 2.374517 1.589616 0.054810 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3727745 1.8490399 1.6002577 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 219.8223596040 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3575193 trying DSYEV. SCF Done: E(RHF) = -231.672182097 A.U. after 11 cycles Convg = 0.7421D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17816 -11.17811 -11.16639 -11.16616 -11.15815 Alpha occ. eigenvalues -- -11.15811 -1.10299 -1.03842 -0.95585 -0.88779 Alpha occ. eigenvalues -- -0.77136 -0.72345 -0.66930 -0.63713 -0.62008 Alpha occ. eigenvalues -- -0.57219 -0.56719 -0.51913 -0.49227 -0.48474 Alpha occ. eigenvalues -- -0.46281 -0.36397 -0.34631 Alpha virt. eigenvalues -- 0.17965 0.19184 0.29036 0.29243 0.31531 Alpha virt. eigenvalues -- 0.32119 0.34175 0.35139 0.36940 0.38407 Alpha virt. eigenvalues -- 0.38812 0.39806 0.40602 0.51676 0.52673 Alpha virt. eigenvalues -- 0.57488 0.60614 0.90189 0.92940 0.93922 Alpha virt. eigenvalues -- 0.96598 0.98877 1.00350 1.06837 1.07462 Alpha virt. eigenvalues -- 1.08352 1.09223 1.10550 1.11884 1.12940 Alpha virt. eigenvalues -- 1.20492 1.24258 1.28086 1.32319 1.34556 Alpha virt. eigenvalues -- 1.37731 1.39343 1.40772 1.43620 1.46400 Alpha virt. eigenvalues -- 1.47156 1.53080 1.59893 1.63420 1.71927 Alpha virt. eigenvalues -- 1.75807 1.78527 2.01980 2.02103 2.20008 Alpha virt. eigenvalues -- 2.74492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245201 0.403025 0.394165 -0.080429 -0.021576 0.001261 2 H 0.403025 0.459958 -0.019095 -0.003125 -0.002920 0.000087 3 H 0.394165 -0.019095 0.460367 0.002703 0.000238 -0.000050 4 C -0.080429 -0.003125 0.002703 5.455843 0.259031 0.384141 5 C -0.021576 -0.002920 0.000238 0.259031 5.455974 -0.043992 6 H 0.001261 0.000087 -0.000050 0.384141 -0.043992 0.498310 7 H 0.001033 0.000091 -0.000052 0.383902 -0.043901 -0.028401 8 H -0.001947 -0.000980 0.000011 -0.043977 0.383784 0.003398 9 H -0.001428 -0.001199 0.000004 -0.043913 0.384272 -0.003021 10 C 0.000435 0.000344 -0.000002 -0.075107 0.283599 0.000517 11 C -0.000045 -0.000012 0.000000 -0.021547 -0.080470 -0.001256 12 H 0.000004 0.000005 0.000000 0.002077 -0.032318 -0.000010 13 H -0.000012 0.000000 0.000000 -0.002909 -0.003115 -0.001189 14 H 0.000000 0.000000 0.000000 0.000238 0.002703 0.000001 15 C 0.538471 -0.052797 -0.049159 0.283564 -0.075110 -0.043557 16 H -0.040039 0.001822 -0.001507 -0.032318 0.002076 -0.000565 7 8 9 10 11 12 1 C 0.001033 -0.001947 -0.001428 0.000435 -0.000045 0.000004 2 H 0.000091 -0.000980 -0.001199 0.000344 -0.000012 0.000005 3 H -0.000052 0.000011 0.000004 -0.000002 0.000000 0.000000 4 C 0.383902 -0.043977 -0.043913 -0.075107 -0.021547 0.002077 5 C -0.043901 0.383784 0.384272 0.283599 -0.080470 -0.032318 6 H -0.028401 0.003398 -0.003021 0.000517 -0.001256 -0.000010 7 H 0.500222 -0.003202 0.003405 0.000521 -0.002106 -0.000017 8 H -0.003202 0.499498 -0.028411 -0.043801 0.000957 -0.000329 9 H 0.003405 -0.028411 0.499021 -0.043728 0.001333 -0.000610 10 C 0.000521 -0.043801 -0.043728 5.246746 0.538463 0.401909 11 C -0.002106 0.000957 0.001333 0.538463 5.245187 -0.040039 12 H -0.000017 -0.000329 -0.000610 0.401909 -0.040039 0.446360 13 H -0.000959 0.000095 0.000083 -0.052808 0.403004 0.001822 14 H 0.000014 -0.000053 -0.000049 -0.049159 0.394166 -0.001507 15 C -0.044002 0.000636 0.000416 0.003798 0.000434 -0.000034 16 H -0.000373 -0.000017 -0.000010 -0.000034 0.000004 0.000000 13 14 15 16 1 C -0.000012 0.000000 0.538471 -0.040039 2 H 0.000000 0.000000 -0.052797 0.001822 3 H 0.000000 0.000000 -0.049159 -0.001507 4 C -0.002909 0.000238 0.283564 -0.032318 5 C -0.003115 0.002703 -0.075110 0.002076 6 H -0.001189 0.000001 -0.043557 -0.000565 7 H -0.000959 0.000014 -0.044002 -0.000373 8 H 0.000095 -0.000053 0.000636 -0.000017 9 H 0.000083 -0.000049 0.000416 -0.000010 10 C -0.052808 -0.049159 0.003798 -0.000034 11 C 0.403004 0.394166 0.000434 0.000004 12 H 0.001822 -0.001507 -0.000034 0.000000 13 H 0.459979 -0.019092 0.000342 0.000005 14 H -0.019092 0.460370 -0.000002 0.000000 15 C 0.000342 -0.000002 5.246752 0.401902 16 H 0.000005 0.000000 0.401902 0.446375 Mulliken atomic charges: 1 1 C -0.438118 2 H 0.214795 3 H 0.212376 4 C -0.468174 5 C -0.468275 6 H 0.234326 7 H 0.233825 8 H 0.234339 9 H 0.233834 10 C -0.211691 11 C -0.438073 12 H 0.222687 13 H 0.214754 14 H 0.212371 15 C -0.211654 16 H 0.222679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010947 4 C -0.000023 5 C -0.000102 10 C 0.010996 11 C -0.010948 15 C 0.011025 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.8095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0077 Tot= 0.0077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5787 YY= -35.9394 ZZ= -42.4528 XY= 0.6458 XZ= -0.0174 YZ= -0.0217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4116 YY= 3.0509 ZZ= -3.4625 XY= 0.6458 XZ= -0.0174 YZ= -0.0217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0004 ZZZ= 0.0447 XYY= 0.0042 XXY= 0.0044 XXZ= 0.3621 XZZ= -0.0049 YZZ= 0.0007 YYZ= 0.0414 XYZ= 0.5960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -764.4567 YYYY= -175.4232 ZZZZ= -56.6880 XXXY= 4.1716 XXXZ= -0.3347 YYYX= 5.9979 YYYZ= -0.1087 ZZZX= -0.0159 ZZZY= 0.0269 XXYY= -156.7884 XXZZ= -169.7759 YYZZ= -39.5505 XXYZ= -0.1167 YYXZ= -0.0162 ZZXY= -0.1315 N-N= 2.198223596040D+02 E-N=-9.777215660744D+02 KE= 2.311726109679D+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 -0.049767336 0.004238850 -0.009789065 2 1 0.005711911 0.010219615 0.000520400 3 1 0.004771357 0.000150478 0.000840566 4 6 0.028254125 0.027431421 0.004832302 5 6 -0.028607348 -0.027319112 -0.003229837 6 1 -0.007663069 0.000801138 0.005302765 7 1 -0.004564923 0.000636850 -0.008171997 8 1 0.007642714 -0.001461100 -0.005373864 9 1 0.004625973 0.000012886 0.008033650 10 6 -0.047579476 0.011854995 -0.014087411 11 6 0.049002069 -0.003959383 0.013209387 12 1 0.004224266 -0.000032826 0.000948221 13 1 -0.005732225 -0.010199335 -0.000423271 14 1 -0.004668650 -0.000186633 -0.001298531 15 6 0.048583201 -0.012221302 0.009603540 16 1 -0.004232588 0.000033458 -0.000916856 ------------------------------------------------------------------- Cartesian Forces: Max 0.049767336 RMS 0.017227480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044413015 RMS 0.014524003 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.87462876D-02 EMin= 2.36824021D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.17384946 RMS(Int)= 0.00549866 Iteration 2 RMS(Cart)= 0.00725542 RMS(Int)= 0.00039102 Iteration 3 RMS(Cart)= 0.00003084 RMS(Int)= 0.00039091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00467 0.00000 -0.00815 -0.00815 2.01386 R2 2.02201 0.00201 0.00000 0.00350 0.00350 2.02551 R3 2.56096 -0.03796 0.00000 -0.04743 -0.04743 2.51353 R4 2.91018 0.00534 0.00000 0.01176 0.01176 2.92194 R5 2.02201 0.00914 0.00000 0.01595 0.01595 2.03795 R6 2.02201 0.00902 0.00000 0.01575 0.01575 2.03775 R7 2.91018 0.00420 0.00000 0.00924 0.00924 2.91942 R8 2.02201 0.00913 0.00000 0.01593 0.01593 2.03794 R9 2.02201 0.00904 0.00000 0.01577 0.01577 2.03777 R10 2.91018 0.00419 0.00000 0.00923 0.00923 2.91940 R11 2.56096 -0.03797 0.00000 -0.04744 -0.04744 2.51352 R12 2.02201 0.00266 0.00000 0.00464 0.00464 2.02664 R13 2.02201 -0.00466 0.00000 -0.00814 -0.00814 2.01387 R14 2.02201 0.00201 0.00000 0.00350 0.00350 2.02551 R15 2.02201 0.00266 0.00000 0.00464 0.00464 2.02665 A1 2.09440 -0.01022 0.00000 -0.03596 -0.03596 2.05843 A2 2.09440 0.01151 0.00000 0.04053 0.04053 2.13492 A3 2.09440 -0.00130 0.00000 -0.00456 -0.00456 2.08983 A4 1.91063 -0.00954 0.00000 -0.01972 -0.01962 1.89102 A5 1.91063 -0.00893 0.00000 -0.01692 -0.01681 1.89382 A6 1.91063 0.03997 0.00000 0.11587 0.11578 2.02641 A7 1.91063 0.00454 0.00000 -0.00932 -0.01064 1.90000 A8 1.91063 -0.01281 0.00000 -0.03416 -0.03492 1.87571 A9 1.91063 -0.01324 0.00000 -0.03575 -0.03664 1.87400 A10 1.91063 -0.00902 0.00000 -0.01717 -0.01711 1.89352 A11 1.91063 -0.00942 0.00000 -0.01942 -0.01927 1.89136 A12 1.91063 0.03992 0.00000 0.11570 0.11560 2.02624 A13 1.91063 0.00454 0.00000 -0.00930 -0.01061 1.90003 A14 1.91063 -0.01303 0.00000 -0.03468 -0.03557 1.87506 A15 1.91063 -0.01298 0.00000 -0.03514 -0.03588 1.87476 A16 2.09440 0.04437 0.00000 0.12129 0.12129 2.21568 A17 2.09440 -0.02564 0.00000 -0.07279 -0.07279 2.02160 A18 2.09440 -0.01873 0.00000 -0.04850 -0.04850 2.04590 A19 2.09440 0.01150 0.00000 0.04048 0.04048 2.13487 A20 2.09440 -0.00129 0.00000 -0.00453 -0.00453 2.08986 A21 2.09440 -0.01021 0.00000 -0.03594 -0.03594 2.05845 A22 2.09440 0.04441 0.00000 0.12141 0.12141 2.21581 A23 2.09440 -0.01875 0.00000 -0.04855 -0.04855 2.04585 A24 2.09440 -0.02566 0.00000 -0.07287 -0.07287 2.02153 D1 0.00000 -0.00005 0.00000 -0.00059 -0.00059 -0.00060 D2 3.14159 0.00007 0.00000 0.00083 0.00084 -3.14076 D3 3.14159 -0.00011 0.00000 -0.00123 -0.00123 3.14036 D4 0.00000 0.00001 0.00000 0.00019 0.00020 0.00020 D5 3.12431 -0.00011 0.00000 -0.00134 -0.00130 3.12302 D6 -1.06448 -0.00584 0.00000 -0.03514 -0.03533 -1.09980 D7 1.02992 -0.00307 0.00000 -0.01921 -0.01935 1.01057 D8 1.02992 0.00564 0.00000 0.03251 0.03279 1.06271 D9 3.12431 -0.00010 0.00000 -0.00128 -0.00124 3.12308 D10 -1.06448 0.00267 0.00000 0.01464 0.01474 -1.04973 D11 -1.06448 0.00284 0.00000 0.01570 0.01579 -1.04869 D12 1.02992 -0.00290 0.00000 -0.01809 -0.01824 1.01168 D13 3.12431 -0.00013 0.00000 -0.00217 -0.00226 3.12205 D14 0.03438 0.00025 0.00000 0.00187 0.00182 0.03620 D15 -3.10721 0.00013 0.00000 0.00044 0.00040 -3.10681 D16 2.12878 0.00520 0.00000 0.02775 0.02706 2.15584 D17 -1.01281 0.00508 0.00000 0.02633 0.02565 -0.98717 D18 -2.06001 -0.00519 0.00000 -0.02648 -0.02575 -2.08576 D19 1.08158 -0.00531 0.00000 -0.02790 -0.02717 1.05441 D20 0.05166 0.00021 0.00000 0.00166 0.00166 0.05332 D21 -3.08993 0.00007 0.00000 0.00000 0.00001 -3.08993 D22 -2.04273 -0.00521 0.00000 -0.02693 -0.02623 -2.06896 D23 1.09886 -0.00535 0.00000 -0.02859 -0.02788 1.07098 D24 2.14606 0.00517 0.00000 0.02721 0.02650 2.17256 D25 -0.99554 0.00503 0.00000 0.02555 0.02485 -0.97069 D26 0.00000 -0.00010 0.00000 -0.00110 -0.00111 -0.00111 D27 3.14159 -0.00015 0.00000 -0.00158 -0.00159 3.14000 D28 -3.14159 0.00004 0.00000 0.00056 0.00056 -3.14103 D29 0.00000 -0.00001 0.00000 0.00007 0.00008 0.00008 Item Value Threshold Converged? Maximum Force 0.044413 0.000450 NO RMS Force 0.014524 0.000300 NO Maximum Displacement 0.536034 0.001800 NO RMS Displacement 0.173330 0.001200 NO Predicted change in Energy=-2.505483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897477 1.623671 -5.026532 2 1 0 1.631154 0.872110 -4.846083 3 1 0 1.215138 2.647352 -5.020418 4 6 0 -1.015172 -0.076756 -5.303983 5 6 0 -0.067072 -1.262054 -5.009063 6 1 0 -1.816191 -0.095040 -4.582136 7 1 0 -1.431375 -0.208473 -6.289998 8 1 0 0.724714 -1.257069 -5.741227 9 1 0 0.362197 -1.118417 -4.030329 10 6 0 -0.708760 -2.667196 -5.030849 11 6 0 -1.969903 -2.965671 -5.330157 12 1 0 -0.058749 -3.481694 -4.777402 13 1 0 -2.684578 -2.220448 -5.593952 14 1 0 -2.293660 -3.987262 -5.310130 15 6 0 -0.379480 1.330463 -5.255840 16 1 0 -1.047914 2.151211 -5.428255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065687 0.000000 3 H 1.071853 1.831651 0.000000 4 C 2.574229 2.848342 3.532061 0.000000 5 C 3.042708 2.732250 4.114323 1.546222 0.000000 6 H 3.242753 3.590157 4.111175 1.078438 2.145602 7 H 3.221280 3.554100 4.095314 1.078332 2.147592 8 H 2.973096 2.481193 4.000573 2.147446 1.078431 9 H 2.966141 2.497579 3.986076 2.145786 1.078344 10 C 4.581654 4.246884 5.652072 2.622760 1.544882 11 C 5.419974 5.284931 6.461149 3.042701 2.574136 12 H 5.200114 4.670770 6.264746 3.575701 2.231711 13 H 5.284916 5.361787 6.263562 2.732475 2.848149 14 H 6.461142 6.263625 7.510906 4.114199 3.532010 15 C 1.330102 2.102531 2.081449 1.544890 2.622907 16 H 2.055292 3.025298 2.352423 2.231670 3.576053 6 7 8 9 10 6 H 0.000000 7 H 1.754349 0.000000 8 H 3.024897 2.459557 0.000000 9 H 2.469245 3.025063 1.754370 0.000000 10 C 2.836148 2.855337 2.132590 2.132301 0.000000 11 C 2.970469 2.968746 3.217026 3.246628 1.330096 12 H 3.820492 3.858241 2.547887 2.514039 1.072454 13 H 2.509029 2.470434 3.545851 3.597531 2.102505 14 H 3.988402 3.997865 4.092723 4.113605 2.081461 15 C 2.133089 2.131733 2.854850 2.837072 4.017502 16 H 2.520279 2.541210 3.854418 3.825321 4.846648 11 12 13 14 15 11 C 0.000000 12 H 2.055317 0.000000 13 H 1.065695 3.025306 0.000000 14 H 1.071853 2.352494 1.831667 0.000000 15 C 4.581673 4.846506 4.246971 5.652011 0.000000 16 H 5.200208 5.756012 4.670923 6.264718 1.072455 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 2.666659 -0.482720 -0.018227 2 1 0 2.247460 -1.461723 -0.057137 3 1 0 3.734766 -0.393821 -0.007607 4 6 0 0.369604 0.678996 0.006377 5 6 0 -0.369650 -0.679045 0.000690 6 1 0 0.063544 1.228436 0.882431 7 1 0 0.076656 1.231873 -0.871865 8 1 0 -0.079534 -1.222688 -0.884351 9 1 0 -0.060867 -1.237641 0.869856 10 6 0 -1.913009 -0.612676 0.017978 11 6 0 -2.666646 0.482667 -0.019554 12 1 0 -2.420788 -1.556188 0.063823 13 1 0 -2.247468 1.461342 -0.066361 14 1 0 -3.734703 0.394031 -0.003252 15 6 0 1.913041 0.612747 0.016199 16 1 0 2.420941 1.556564 0.053688 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3844989 1.6041385 1.4309642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6466977694 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) = -231.686046245 A.U. after 11 cycles Convg = 0.8569D-08 -V/T = 2.0024 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 -0.023274277 -0.003911100 -0.004249979 2 1 0.004954465 -0.002027181 0.001127714 3 1 0.003296571 -0.000044434 0.000610133 4 6 0.008785493 0.006837627 0.001784456 5 6 -0.008949005 -0.006758326 -0.001005014 6 1 -0.006353303 -0.000020152 0.000781793 7 1 -0.005586929 -0.000415242 -0.003564157 8 1 0.006541783 0.000019022 -0.000899823 9 1 0.005461979 0.000398560 0.003371249 10 6 -0.018682272 0.011255703 -0.005844615 11 6 0.022948902 0.004012842 0.005636017 12 1 0.005716077 0.001452589 0.001212087 13 1 -0.004892205 0.001998543 -0.001400686 14 1 -0.003234260 0.000023704 -0.000882625 15 6 0.019013636 -0.011374123 0.004422697 16 1 -0.005746655 -0.001448033 -0.001099247 ------------------------------------------------------------------- Cartesian Forces: Max 0.023274277 RMS 0.007567335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017826474 RMS 0.005446834 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= -1.39D-02 DEPred=-2.51D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4500D-01 Trust test= 5.53D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03670 Eigenvalues --- 0.03671 0.05254 0.05334 0.09707 0.09720 Eigenvalues --- 0.13088 0.13089 0.15426 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21476 0.22000 Eigenvalues --- 0.22107 0.26124 0.28512 0.28519 0.36459 Eigenvalues --- 0.36871 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48528 Eigenvalues --- 0.50910 0.53930 RFO step: Lambda=-5.44033773D-03 EMin= 2.36821203D-03 Quartic linear search produced a step of -0.09856. Iteration 1 RMS(Cart)= 0.04200321 RMS(Int)= 0.00025321 Iteration 2 RMS(Cart)= 0.00020332 RMS(Int)= 0.00007093 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01386 0.00503 0.00080 0.00978 0.01058 2.02444 R2 2.02551 0.00094 -0.00035 0.00318 0.00283 2.02834 R3 2.51353 -0.01617 0.00467 -0.03985 -0.03518 2.47835 R4 2.92194 -0.00646 -0.00116 -0.01691 -0.01807 2.90387 R5 2.03795 0.00524 -0.00157 0.01678 0.01521 2.05316 R6 2.03775 0.00547 -0.00155 0.01726 0.01571 2.05346 R7 2.91942 -0.01783 -0.00091 -0.05273 -0.05364 2.86577 R8 2.03794 0.00541 -0.00157 0.01718 0.01561 2.05355 R9 2.03777 0.00529 -0.00155 0.01684 0.01528 2.05306 R10 2.91940 -0.01780 -0.00091 -0.05266 -0.05357 2.86584 R11 2.51352 -0.01616 0.00468 -0.03983 -0.03516 2.47836 R12 2.02664 0.00265 -0.00046 0.00755 0.00710 2.03374 R13 2.01387 0.00503 0.00080 0.00977 0.01057 2.02444 R14 2.02551 0.00094 -0.00035 0.00318 0.00283 2.02834 R15 2.02665 0.00265 -0.00046 0.00756 0.00710 2.03375 A1 2.05843 -0.00361 0.00354 -0.02819 -0.02464 2.03379 A2 2.13492 0.00071 -0.00399 0.01348 0.00948 2.14440 A3 2.08983 0.00291 0.00045 0.01471 0.01516 2.10499 A4 1.89102 0.00443 0.00193 0.01563 0.01757 1.90858 A5 1.89382 0.00429 0.00166 0.01469 0.01634 1.91016 A6 2.02641 -0.01228 -0.01141 -0.01838 -0.02965 1.99676 A7 1.90000 -0.00377 0.00105 -0.02284 -0.02178 1.87822 A8 1.87571 0.00368 0.00344 0.00499 0.00864 1.88436 A9 1.87400 0.00374 0.00361 0.00427 0.00809 1.88209 A10 1.89352 0.00432 0.00169 0.01453 0.01621 1.90973 A11 1.89136 0.00439 0.00190 0.01571 0.01762 1.90898 A12 2.02624 -0.01225 -0.01139 -0.01829 -0.02954 1.99670 A13 1.90003 -0.00377 0.00105 -0.02286 -0.02180 1.87823 A14 1.87506 0.00367 0.00351 0.00381 0.00753 1.88259 A15 1.87476 0.00373 0.00354 0.00545 0.00920 1.88396 A16 2.21568 -0.00195 -0.01195 0.02287 0.01092 2.22660 A17 2.02160 -0.00450 0.00717 -0.04410 -0.03692 1.98468 A18 2.04590 0.00645 0.00478 0.02123 0.02601 2.07191 A19 2.13487 0.00072 -0.00399 0.01351 0.00952 2.14439 A20 2.08986 0.00290 0.00045 0.01469 0.01514 2.10500 A21 2.05845 -0.00362 0.00354 -0.02820 -0.02466 2.03379 A22 2.21581 -0.00197 -0.01197 0.02282 0.01086 2.22667 A23 2.04585 0.00647 0.00478 0.02129 0.02608 2.07192 A24 2.02153 -0.00450 0.00718 -0.04411 -0.03693 1.98460 D1 -0.00060 -0.00007 0.00006 -0.00177 -0.00171 -0.00231 D2 -3.14076 -0.00005 -0.00008 -0.00157 -0.00165 3.14078 D3 3.14036 -0.00003 0.00012 -0.00067 -0.00055 3.13981 D4 0.00020 -0.00001 -0.00002 -0.00047 -0.00049 -0.00029 D5 3.12302 0.00000 0.00013 0.00426 0.00439 3.12740 D6 -1.09980 0.00034 0.00348 -0.00619 -0.00255 -1.10235 D7 1.01057 0.00025 0.00191 0.00057 0.00256 1.01313 D8 1.06271 -0.00035 -0.00323 0.01464 0.01125 1.07396 D9 3.12308 -0.00001 0.00012 0.00419 0.00431 3.12739 D10 -1.04973 -0.00010 -0.00145 0.01095 0.00942 -1.04031 D11 -1.04869 -0.00015 -0.00156 0.01029 0.00866 -1.04003 D12 1.01168 0.00020 0.00180 -0.00015 0.00172 1.01340 D13 3.12205 0.00010 0.00022 0.00660 0.00683 3.12888 D14 0.03620 -0.00010 -0.00018 -0.00783 -0.00800 0.02820 D15 -3.10681 -0.00011 -0.00004 -0.00799 -0.00802 -3.11483 D16 2.15584 0.00027 -0.00267 0.00400 0.00140 2.15724 D17 -0.98717 0.00026 -0.00253 0.00384 0.00139 -0.98578 D18 -2.08576 -0.00034 0.00254 -0.01790 -0.01544 -2.10121 D19 1.05441 -0.00034 0.00268 -0.01806 -0.01546 1.03896 D20 0.05332 -0.00014 -0.00016 -0.01168 -0.01184 0.04148 D21 -3.08993 -0.00015 0.00000 -0.01207 -0.01206 -3.10198 D22 -2.06896 -0.00037 0.00259 -0.02124 -0.01873 -2.08769 D23 1.07098 -0.00038 0.00275 -0.02162 -0.01895 1.05203 D24 2.17256 0.00024 -0.00261 0.00069 -0.00186 2.17070 D25 -0.97069 0.00023 -0.00245 0.00030 -0.00208 -0.97277 D26 -0.00111 -0.00008 0.00011 -0.00220 -0.00209 -0.00319 D27 3.14000 -0.00004 0.00016 -0.00101 -0.00085 3.13915 D28 -3.14103 -0.00006 -0.00006 -0.00175 -0.00180 3.14035 D29 0.00008 -0.00002 -0.00001 -0.00056 -0.00057 -0.00049 Item Value Threshold Converged? Maximum Force 0.017826 0.000450 NO RMS Force 0.005447 0.000300 NO Maximum Displacement 0.116448 0.001800 NO RMS Displacement 0.042004 0.001200 NO Predicted change in Energy=-3.037411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874307 1.573875 -5.025483 2 1 0 1.616931 0.826023 -4.833435 3 1 0 1.208470 2.593869 -5.019848 4 6 0 -1.023108 -0.089669 -5.304838 5 6 0 -0.059396 -1.248982 -5.007207 6 1 0 -1.837784 -0.105126 -4.586149 7 1 0 -1.454190 -0.222352 -6.293452 8 1 0 0.748229 -1.243190 -5.734263 9 1 0 0.381864 -1.107657 -4.024532 10 6 0 -0.702703 -2.621980 -5.037402 11 6 0 -1.948005 -2.915514 -5.325615 12 1 0 -0.026945 -3.422111 -4.789682 13 1 0 -2.676495 -2.172426 -5.580138 14 1 0 -2.285911 -3.934233 -5.314902 15 6 0 -0.383653 1.284610 -5.257564 16 1 0 -1.073786 2.089589 -5.441843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071287 0.000000 3 H 1.073352 1.823972 0.000000 4 C 2.538819 2.833817 3.501790 0.000000 5 C 2.973325 2.673184 4.046622 1.536662 0.000000 6 H 3.219860 3.586537 4.092961 1.086485 2.156005 7 H 3.202511 3.558444 4.079574 1.086643 2.157276 8 H 2.907598 2.418218 3.930043 2.157000 1.086693 9 H 2.904311 2.432866 3.921126 2.156254 1.086432 10 C 4.482444 4.160652 5.554995 2.566472 1.516535 11 C 5.311323 5.191350 6.356897 2.973428 2.538811 12 H 5.082100 4.555314 6.145832 3.516092 2.184231 13 H 5.191398 5.289779 6.174499 2.673454 2.833761 14 H 6.356886 6.174466 7.410390 4.046659 3.501802 15 C 1.311488 2.095835 2.074975 1.516502 2.566497 16 H 2.057762 3.034258 2.375094 2.184148 3.516241 6 7 8 9 10 6 H 0.000000 7 H 1.753787 0.000000 8 H 3.049725 2.491074 0.000000 9 H 2.499464 3.050058 1.753788 0.000000 10 C 2.797605 2.810801 2.119405 2.120227 0.000000 11 C 2.908134 2.904081 3.198959 3.223268 1.311490 12 H 3.784569 3.812717 2.498164 2.471695 1.076209 13 H 2.442371 2.409488 3.551896 3.592659 2.095832 14 H 3.923514 3.927770 4.077202 4.095315 2.074985 15 C 2.120534 2.118973 2.810369 2.798094 3.925775 16 H 2.476424 2.492993 3.809549 3.788149 4.743433 11 12 13 14 15 11 C 0.000000 12 H 2.057751 0.000000 13 H 1.071289 3.034246 0.000000 14 H 1.073351 2.375090 1.823971 0.000000 15 C 4.482508 4.743351 4.160802 5.555016 0.000000 16 H 5.082207 5.648012 4.555499 6.145876 1.076213 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 2.613687 -0.470215 -0.015304 2 1 0 2.205312 -1.460184 -0.044430 3 1 0 3.684257 -0.393255 -0.008972 4 6 0 0.351985 0.682970 0.006408 5 6 0 -0.351966 -0.682959 0.002076 6 1 0 0.041135 1.245458 0.882439 7 1 0 0.050374 1.248139 -0.871321 8 1 0 -0.052862 -1.240775 -0.881259 9 1 0 -0.038604 -1.252714 0.872430 10 6 0 -1.866567 -0.607282 0.013750 11 6 0 -2.613729 0.470145 -0.016356 12 1 0 -2.347724 -1.569274 0.049613 13 1 0 -2.205418 1.459948 -0.051462 14 1 0 -3.684273 0.393279 -0.005870 15 6 0 1.866588 0.607320 0.012288 16 1 0 2.347811 1.569503 0.041655 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4082923 1.6736596 1.4863170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2358304755 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) = -231.688861696 A.U. after 10 cycles Convg = 0.9834D-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 0.004363953 0.001673237 0.000868170 2 1 0.001166284 -0.000077685 0.000213282 3 1 0.001343027 -0.000362277 0.000285667 4 6 0.004510381 0.002041172 0.000797342 5 6 -0.004493829 -0.002050063 -0.000887086 6 1 -0.000580712 -0.000898897 -0.001051074 7 1 -0.001130362 -0.000832997 0.000835229 8 1 0.000729336 0.000939419 0.001130740 9 1 0.000958930 0.000794304 -0.000819012 10 6 0.007664380 0.001893377 0.001758427 11 6 -0.004379161 -0.001665056 -0.000800442 12 1 0.000301079 -0.000683131 -0.000029938 13 1 -0.001142542 0.000068261 -0.000320400 14 1 -0.001323169 0.000355188 -0.000370330 15 6 -0.007742522 -0.001861007 -0.001411771 16 1 -0.000245073 0.000666155 -0.000198805 ------------------------------------------------------------------- Cartesian Forces: Max 0.007742522 RMS 0.002255227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007106678 RMS 0.001380034 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.82D-03 DEPred=-3.04D-03 R= 9.27D-01 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4667D-01 Trust test= 9.27D-01 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03780 Eigenvalues --- 0.03780 0.05174 0.05226 0.09527 0.09660 Eigenvalues --- 0.12950 0.12950 0.14968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16114 0.16307 0.22000 0.22016 Eigenvalues --- 0.22796 0.26543 0.28519 0.28557 0.36444 Eigenvalues --- 0.36923 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.44277 Eigenvalues --- 0.53930 0.61869 RFO step: Lambda=-3.89299179D-04 EMin= 2.36659361D-03 Quartic linear search produced a step of -0.05524. Iteration 1 RMS(Cart)= 0.02013838 RMS(Int)= 0.00022734 Iteration 2 RMS(Cart)= 0.00030845 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02444 0.00090 -0.00058 0.00318 0.00259 2.02703 R2 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02866 R3 2.47835 0.00711 0.00194 0.00859 0.01053 2.48888 R4 2.90387 -0.00086 0.00100 -0.00441 -0.00341 2.90046 R5 2.05316 -0.00025 -0.00084 0.00093 0.00009 2.05325 R6 2.05346 -0.00021 -0.00087 0.00107 0.00020 2.05366 R7 2.86577 -0.00044 0.00296 -0.00649 -0.00353 2.86224 R8 2.05355 -0.00021 -0.00086 0.00106 0.00020 2.05375 R9 2.05306 -0.00025 -0.00084 0.00094 0.00009 2.05315 R10 2.86584 -0.00045 0.00296 -0.00652 -0.00356 2.86228 R11 2.47836 0.00711 0.00194 0.00859 0.01053 2.48889 R12 2.03374 0.00069 -0.00039 0.00240 0.00201 2.03575 R13 2.02444 0.00090 -0.00058 0.00317 0.00259 2.02703 R14 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02866 R15 2.03375 0.00069 -0.00039 0.00240 0.00201 2.03576 A1 2.03379 -0.00148 0.00136 -0.01143 -0.01007 2.02372 A2 2.14440 0.00009 -0.00052 0.00201 0.00148 2.14589 A3 2.10499 0.00140 -0.00084 0.00943 0.00859 2.11358 A4 1.90858 -0.00038 -0.00097 -0.00120 -0.00222 1.90636 A5 1.91016 -0.00046 -0.00090 -0.00185 -0.00280 1.90736 A6 1.99676 0.00061 0.00164 0.00447 0.00607 2.00283 A7 1.87822 -0.00066 0.00120 -0.01737 -0.01619 1.86203 A8 1.88436 0.00038 -0.00048 0.00714 0.00665 1.89101 A9 1.88209 0.00045 -0.00045 0.00746 0.00701 1.88910 A10 1.90973 -0.00044 -0.00090 -0.00166 -0.00261 1.90712 A11 1.90898 -0.00041 -0.00097 -0.00137 -0.00240 1.90658 A12 1.99670 0.00062 0.00163 0.00451 0.00611 2.00281 A13 1.87823 -0.00066 0.00120 -0.01736 -0.01618 1.86205 A14 1.88259 0.00042 -0.00042 0.00727 0.00684 1.88943 A15 1.88396 0.00040 -0.00051 0.00728 0.00676 1.89072 A16 2.22660 -0.00160 -0.00060 -0.00437 -0.00497 2.22163 A17 1.98468 0.00104 0.00204 0.00026 0.00230 1.98698 A18 2.07191 0.00056 -0.00144 0.00410 0.00267 2.07457 A19 2.14439 0.00009 -0.00053 0.00202 0.00150 2.14589 A20 2.10500 0.00139 -0.00084 0.00941 0.00858 2.11358 A21 2.03379 -0.00148 0.00136 -0.01144 -0.01007 2.02372 A22 2.22667 -0.00161 -0.00060 -0.00439 -0.00499 2.22167 A23 2.07192 0.00056 -0.00144 0.00410 0.00266 2.07458 A24 1.98460 0.00104 0.00204 0.00029 0.00233 1.98693 D1 -0.00231 0.00001 0.00009 -0.00010 0.00000 -0.00231 D2 3.14078 0.00002 0.00009 0.00097 0.00106 -3.14135 D3 3.13981 -0.00001 0.00003 -0.00071 -0.00068 3.13913 D4 -0.00029 0.00000 0.00003 0.00035 0.00038 0.00009 D5 3.12740 0.00002 -0.00024 0.00662 0.00638 3.13378 D6 -1.10235 -0.00127 0.00014 -0.01615 -0.01598 -1.11833 D7 1.01313 -0.00063 -0.00014 -0.00465 -0.00478 1.00836 D8 1.07396 0.00131 -0.00062 0.02940 0.02875 1.10271 D9 3.12739 0.00002 -0.00024 0.00663 0.00639 3.13378 D10 -1.04031 0.00066 -0.00052 0.01813 0.01760 -1.02272 D11 -1.04003 0.00065 -0.00048 0.01804 0.01755 -1.02248 D12 1.01340 -0.00064 -0.00010 -0.00473 -0.00481 1.00859 D13 3.12888 0.00001 -0.00038 0.00677 0.00640 3.13528 D14 0.02820 -0.00006 0.00044 -0.02040 -0.01996 0.00824 D15 -3.11483 -0.00008 0.00044 -0.02142 -0.02098 -3.13580 D16 2.15724 0.00013 -0.00008 -0.01370 -0.01375 2.14349 D17 -0.98578 0.00012 -0.00008 -0.01471 -0.01477 -1.00055 D18 -2.10121 -0.00021 0.00085 -0.02649 -0.02565 -2.12686 D19 1.03896 -0.00022 0.00085 -0.02750 -0.02667 1.01229 D20 0.04148 -0.00009 0.00065 -0.03325 -0.03259 0.00889 D21 -3.10198 -0.00010 0.00067 -0.03450 -0.03384 -3.13582 D22 -2.08769 -0.00025 0.00103 -0.03946 -0.03844 -2.12613 D23 1.05203 -0.00026 0.00105 -0.04071 -0.03968 1.01234 D24 2.17070 0.00010 0.00010 -0.02664 -0.02652 2.14418 D25 -0.97277 0.00009 0.00011 -0.02790 -0.02777 -1.00053 D26 -0.00319 0.00001 0.00012 -0.00025 -0.00013 -0.00333 D27 3.13915 -0.00001 0.00005 -0.00086 -0.00081 3.13834 D28 3.14035 0.00003 0.00010 0.00107 0.00117 3.14152 D29 -0.00049 0.00001 0.00003 0.00046 0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.081852 0.001800 NO RMS Displacement 0.020180 0.001200 NO Predicted change in Energy=-2.028088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873099 1.575703 -5.013378 2 1 0 1.612458 0.828698 -4.799067 3 1 0 1.217838 2.592361 -5.010294 4 6 0 -1.019804 -0.089877 -5.311434 5 6 0 -0.060277 -1.249615 -5.011253 6 1 0 -1.840435 -0.111065 -4.599624 7 1 0 -1.457134 -0.231606 -6.296159 8 1 0 0.756695 -1.233829 -5.727801 9 1 0 0.382521 -1.103071 -4.029981 10 6 0 -0.695921 -2.623981 -5.046590 11 6 0 -1.952820 -2.915254 -5.311199 12 1 0 -0.010983 -3.426340 -4.828419 13 1 0 -2.689609 -2.169041 -5.536823 14 1 0 -2.298172 -3.931708 -5.311828 15 6 0 -0.386088 1.285115 -5.267654 16 1 0 -1.073542 2.088237 -5.474849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072659 0.000000 3 H 1.073521 1.819574 0.000000 4 C 2.538912 2.834625 3.506013 0.000000 5 C 2.975503 2.676275 4.048995 1.534859 0.000000 6 H 3.221746 3.584048 4.102462 1.086535 2.152835 7 H 3.215879 3.576020 4.096792 1.086751 2.153725 8 H 2.901279 2.418448 3.920102 2.153587 1.086800 9 H 2.895439 2.415775 3.913436 2.152951 1.086481 10 C 4.483333 4.160633 5.556439 2.568409 1.514653 11 C 5.314435 5.195254 6.362188 2.975446 2.538906 12 H 5.082937 4.554313 6.145554 3.518950 2.184946 13 H 5.195189 5.295139 6.181934 2.676186 2.834599 14 H 6.362202 6.182024 7.417326 4.048938 3.506015 15 C 1.317061 2.102873 2.085115 1.514634 2.568414 16 H 2.065201 3.042649 2.391730 2.184896 3.518932 6 7 8 9 10 6 H 0.000000 7 H 1.743468 0.000000 8 H 3.046058 2.495700 0.000000 9 H 2.500020 3.046201 1.743473 0.000000 10 C 2.797220 2.804341 2.122891 2.123605 0.000000 11 C 2.895246 2.901348 3.215933 3.221699 1.317063 12 H 3.793454 3.801571 2.491049 2.487956 1.077274 13 H 2.415513 2.418520 3.576046 3.583970 2.102877 14 H 3.913320 3.920078 4.096804 4.102491 2.085117 15 C 2.123843 2.122594 2.804063 2.797504 3.927582 16 H 2.488187 2.490655 3.801299 3.793706 4.746683 11 12 13 14 15 11 C 0.000000 12 H 2.065192 0.000000 13 H 1.072660 3.042643 0.000000 14 H 1.073521 2.391718 1.819572 0.000000 15 C 4.483263 4.746730 4.160511 5.556372 0.000000 16 H 5.082798 5.653093 4.554110 6.145408 1.077277 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 2.615288 -0.470272 -0.001777 2 1 0 2.207183 -1.462245 -0.007808 3 1 0 3.686704 -0.403090 -0.000274 4 6 0 0.352688 0.681559 -0.000800 5 6 0 -0.352700 -0.681606 -0.000904 6 1 0 0.033760 1.249393 0.868917 7 1 0 0.040403 1.247323 -0.874537 8 1 0 -0.040231 -1.247074 -0.874828 9 1 0 -0.033944 -1.249710 0.868631 10 6 0 -1.865779 -0.612702 0.003587 11 6 0 -2.615249 0.470312 -0.001849 12 1 0 -2.345648 -1.577178 0.009145 13 1 0 -2.207083 1.462263 -0.007447 14 1 0 -3.686670 0.403196 -0.000814 15 6 0 1.865750 0.612694 0.003391 16 1 0 2.345546 1.577209 0.009120 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3690410 1.6730528 1.4846887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0764347018 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) = -231.689059426 A.U. after 10 cycles Convg = 0.7367D-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 -0.000799802 -0.000260643 -0.000116358 2 1 -0.000139449 -0.000030926 -0.000049750 3 1 -0.000036003 -0.000087690 0.000041528 4 6 0.000808225 0.000061037 0.000110699 5 6 -0.000780960 -0.000077089 -0.000259384 6 1 -0.000031168 0.000113783 0.000113800 7 1 -0.000001704 -0.000078449 0.000004891 8 1 -0.000023210 0.000022632 0.000018793 9 1 -0.000006442 -0.000040540 0.000157866 10 6 0.000388490 -0.000235984 -0.000123805 11 6 0.000773954 0.000267811 0.000231601 12 1 -0.000581669 -0.000116507 -0.000107703 13 1 0.000155498 0.000024887 -0.000018562 14 1 0.000012684 0.000095196 0.000062902 15 6 -0.000319218 0.000222019 -0.000199888 16 1 0.000580774 0.000120462 0.000133372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808225 RMS 0.000291441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001040321 RMS 0.000292488 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-04 DEPred=-2.03D-04 R= 9.75D-01 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3862D-01 Trust test= 9.75D-01 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00239 0.01266 0.01268 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.03709 Eigenvalues --- 0.03709 0.04988 0.05218 0.09593 0.09729 Eigenvalues --- 0.12997 0.13007 0.14919 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16604 0.21987 0.22000 Eigenvalues --- 0.22286 0.26659 0.28519 0.28571 0.36651 Eigenvalues --- 0.36911 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37434 0.43781 Eigenvalues --- 0.53930 0.67992 RFO step: Lambda=-2.31597844D-05 EMin= 2.29943081D-03 Quartic linear search produced a step of -0.02031. Iteration 1 RMS(Cart)= 0.00502943 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02703 -0.00008 -0.00005 -0.00007 -0.00012 2.02691 R2 2.02866 -0.00009 -0.00001 -0.00021 -0.00022 2.02845 R3 2.48888 -0.00104 -0.00021 -0.00124 -0.00146 2.48743 R4 2.90046 0.00000 0.00007 -0.00019 -0.00012 2.90034 R5 2.05325 0.00010 0.00000 0.00032 0.00032 2.05357 R6 2.05366 0.00001 0.00000 0.00009 0.00009 2.05375 R7 2.86224 -0.00034 0.00007 -0.00133 -0.00126 2.86099 R8 2.05375 -0.00003 0.00000 0.00000 -0.00001 2.05375 R9 2.05315 0.00013 0.00000 0.00042 0.00042 2.05357 R10 2.86228 -0.00035 0.00007 -0.00136 -0.00129 2.86099 R11 2.48889 -0.00104 -0.00021 -0.00124 -0.00146 2.48743 R12 2.03575 -0.00030 -0.00004 -0.00063 -0.00067 2.03508 R13 2.02703 -0.00009 -0.00005 -0.00007 -0.00012 2.02691 R14 2.02866 -0.00009 -0.00001 -0.00021 -0.00021 2.02845 R15 2.03576 -0.00031 -0.00004 -0.00063 -0.00067 2.03509 A1 2.02372 0.00008 0.00020 -0.00046 -0.00026 2.02346 A2 2.14589 -0.00017 -0.00003 -0.00069 -0.00072 2.14517 A3 2.11358 0.00009 -0.00017 0.00115 0.00098 2.11456 A4 1.90636 0.00004 0.00005 0.00009 0.00014 1.90650 A5 1.90736 -0.00010 0.00006 -0.00084 -0.00078 1.90658 A6 2.00283 0.00011 -0.00012 0.00158 0.00145 2.00429 A7 1.86203 0.00003 0.00033 -0.00117 -0.00084 1.86119 A8 1.89101 -0.00012 -0.00014 -0.00057 -0.00070 1.89031 A9 1.88910 0.00003 -0.00014 0.00072 0.00057 1.88967 A10 1.90712 -0.00005 0.00005 -0.00052 -0.00047 1.90665 A11 1.90658 0.00000 0.00005 -0.00020 -0.00015 1.90643 A12 2.00281 0.00011 -0.00012 0.00161 0.00148 2.00429 A13 1.86205 0.00003 0.00033 -0.00118 -0.00085 1.86119 A14 1.88943 -0.00003 -0.00014 0.00024 0.00010 1.88953 A15 1.89072 -0.00007 -0.00014 -0.00014 -0.00028 1.89044 A16 2.22163 -0.00078 0.00010 -0.00321 -0.00311 2.21852 A17 1.98698 0.00092 -0.00005 0.00477 0.00472 1.99170 A18 2.07457 -0.00014 -0.00005 -0.00155 -0.00161 2.07296 A19 2.14589 -0.00017 -0.00003 -0.00069 -0.00072 2.14517 A20 2.11358 0.00009 -0.00017 0.00115 0.00097 2.11455 A21 2.02372 0.00008 0.00020 -0.00046 -0.00026 2.02346 A22 2.22167 -0.00079 0.00010 -0.00325 -0.00315 2.21852 A23 2.07458 -0.00014 -0.00005 -0.00157 -0.00162 2.07296 A24 1.98693 0.00093 -0.00005 0.00482 0.00477 1.99170 D1 -0.00231 0.00004 0.00000 0.00225 0.00225 -0.00006 D2 -3.14135 0.00000 -0.00002 -0.00087 -0.00089 3.14095 D3 3.13913 0.00006 0.00001 0.00287 0.00288 -3.14118 D4 0.00009 0.00002 -0.00001 -0.00026 -0.00026 -0.00017 D5 3.13378 0.00004 -0.00013 0.00993 0.00980 -3.13961 D6 -1.11833 0.00005 0.00032 0.00811 0.00843 -1.10990 D7 1.00836 0.00003 0.00010 0.00890 0.00899 1.01735 D8 1.10271 0.00003 -0.00058 0.01175 0.01117 1.11388 D9 3.13378 0.00004 -0.00013 0.00993 0.00980 -3.13960 D10 -1.02272 0.00002 -0.00036 0.01072 0.01036 -1.01235 D11 -1.02248 0.00000 -0.00036 0.01036 0.01000 -1.01248 D12 1.00859 0.00001 0.00010 0.00854 0.00863 1.01723 D13 3.13528 -0.00001 -0.00013 0.00932 0.00919 -3.13871 D14 0.00824 -0.00005 0.00041 -0.00608 -0.00567 0.00257 D15 -3.13580 -0.00001 0.00043 -0.00309 -0.00267 -3.13847 D16 2.14349 -0.00001 0.00028 -0.00531 -0.00503 2.13846 D17 -1.00055 0.00003 0.00030 -0.00232 -0.00202 -1.00257 D18 -2.12686 -0.00002 0.00052 -0.00660 -0.00608 -2.13294 D19 1.01229 0.00002 0.00054 -0.00362 -0.00308 1.00921 D20 0.00889 -0.00004 0.00066 -0.00728 -0.00662 0.00226 D21 -3.13582 0.00001 0.00069 -0.00298 -0.00229 -3.13811 D22 -2.12613 -0.00004 0.00078 -0.00788 -0.00710 -2.13324 D23 1.01234 0.00002 0.00081 -0.00357 -0.00276 1.00958 D24 2.14418 -0.00003 0.00054 -0.00654 -0.00601 2.13817 D25 -1.00053 0.00003 0.00056 -0.00224 -0.00167 -1.00220 D26 -0.00333 0.00007 0.00000 0.00386 0.00385 0.00053 D27 3.13834 0.00009 0.00002 0.00429 0.00430 -3.14054 D28 3.14152 0.00001 -0.00002 -0.00065 -0.00067 3.14085 D29 0.00000 0.00003 -0.00001 -0.00022 -0.00022 -0.00022 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.011675 0.001800 NO RMS Displacement 0.005024 0.001200 NO Predicted change in Energy=-1.168928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871007 1.573522 -5.015943 2 1 0 1.607837 0.824951 -4.798729 3 1 0 1.218782 2.589028 -5.014214 4 6 0 -1.020486 -0.089678 -5.308483 5 6 0 -0.060952 -1.249340 -5.008359 6 1 0 -1.839040 -0.108241 -4.593958 7 1 0 -1.461706 -0.235078 -6.290986 8 1 0 0.758802 -1.229700 -5.721623 9 1 0 0.378610 -1.104866 -4.025084 10 6 0 -0.692853 -2.624515 -5.049590 11 6 0 -1.949748 -2.913444 -5.312948 12 1 0 -0.010223 -3.429074 -4.834051 13 1 0 -2.685377 -2.165281 -5.535568 14 1 0 -2.297349 -3.929008 -5.315432 15 6 0 -0.387716 1.285207 -5.271105 16 1 0 -1.071766 2.090242 -5.480279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072595 0.000000 3 H 1.073407 1.819276 0.000000 4 C 2.535659 2.829219 3.503768 0.000000 5 C 2.972736 2.670484 4.046088 1.534795 0.000000 6 H 3.217259 3.576834 4.099043 1.086702 2.153005 7 H 3.215326 3.573876 4.097650 1.086797 2.153131 8 H 2.892859 2.407112 3.910843 2.153184 1.086797 9 H 2.897934 2.415310 3.915243 2.152950 1.086700 10 C 4.479990 4.153905 5.553074 2.569001 1.513970 11 C 5.308270 5.186177 6.356573 2.972742 2.535659 12 H 5.082875 4.551494 6.144955 3.520977 2.187281 13 H 5.186186 5.283569 6.173955 2.670497 2.829223 14 H 6.356573 6.173944 7.412065 4.046094 3.503767 15 C 1.316290 2.101715 2.084894 1.513970 2.568995 16 H 2.063244 3.040681 2.390108 2.187280 3.520974 6 7 8 9 10 6 H 0.000000 7 H 1.743093 0.000000 8 H 3.045994 2.498820 0.000000 9 H 2.496968 3.045917 1.743093 0.000000 10 C 2.802316 2.800287 2.122366 2.122965 0.000000 11 C 2.897993 2.892816 3.215314 3.217266 1.316291 12 H 3.798703 3.798826 2.493277 2.491498 1.076920 13 H 2.415435 2.407013 3.573834 3.576878 2.101718 14 H 3.915205 3.910898 4.097720 4.098967 2.084894 15 C 2.122867 2.122469 2.800397 2.802190 3.927862 16 H 2.491506 2.493273 3.798847 3.798671 4.749526 11 12 13 14 15 11 C 0.000000 12 H 2.063244 0.000000 13 H 1.072594 3.040682 0.000000 14 H 1.073407 2.390107 1.819274 0.000000 15 C 4.479995 4.749522 4.153920 5.553080 0.000000 16 H 5.082885 5.657502 4.551513 6.144965 1.076921 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 2.611978 -0.471166 -0.003488 2 1 0 2.200547 -1.461709 -0.006137 3 1 0 3.683518 -0.407878 -0.004097 4 6 0 0.353323 0.681225 0.002699 5 6 0 -0.353320 -0.681218 0.002713 6 1 0 0.038241 1.247942 0.874751 7 1 0 0.036721 1.248835 -0.868341 8 1 0 -0.036769 -1.248904 -0.868295 9 1 0 -0.038190 -1.247856 0.874798 10 6 0 -1.865759 -0.613162 0.000650 11 6 0 -2.611981 0.471161 -0.003481 12 1 0 -2.349517 -1.575306 0.004107 13 1 0 -2.200560 1.461707 -0.006385 14 1 0 -3.683521 0.407868 -0.003648 15 6 0 1.865761 0.613159 0.000801 16 1 0 2.349523 1.575304 0.003882 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3658054 1.6756704 1.4866828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1748803088 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) = -231.689069648 A.U. after 9 cycles Convg = 0.6020D-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 0.000325231 0.000009507 0.000106037 2 1 -0.000046128 0.000013388 -0.000022247 3 1 -0.000026360 0.000009717 -0.000026804 4 6 -0.000236136 -0.000168445 -0.000172901 5 6 0.000299170 0.000146144 -0.000109252 6 1 -0.000000093 0.000009549 0.000066844 7 1 0.000041986 -0.000008019 -0.000012681 8 1 -0.000029329 0.000028585 -0.000030122 9 1 -0.000031091 -0.000022917 0.000063942 10 6 0.000178364 0.000002706 0.000237191 11 6 -0.000335739 -0.000006840 -0.000051088 12 1 -0.000050158 0.000070823 -0.000068344 13 1 0.000048945 -0.000013315 0.000009301 14 1 0.000038791 -0.000013731 -0.000028253 15 6 -0.000247108 0.000020429 0.000054240 16 1 0.000069654 -0.000077582 -0.000015863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335739 RMS 0.000118085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259880 RMS 0.000070228 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 1 2 3 4 5 DE= -1.02D-05 DEPred=-1.17D-05 R= 8.74D-01 SS= 1.41D+00 RLast= 3.51D-02 DXNew= 8.4853D-01 1.0538D-01 Trust test= 8.74D-01 RLast= 3.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.00237 0.00261 0.01262 0.01314 Eigenvalues --- 0.02672 0.02681 0.02681 0.02718 0.03689 Eigenvalues --- 0.03700 0.05216 0.05269 0.09606 0.09728 Eigenvalues --- 0.12813 0.13029 0.15120 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.21987 0.22000 Eigenvalues --- 0.23059 0.26622 0.28519 0.28638 0.36354 Eigenvalues --- 0.36889 0.37088 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37253 0.42112 Eigenvalues --- 0.53930 0.70597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.35083797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88912 0.11088 Iteration 1 RMS(Cart)= 0.00570824 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02691 -0.00005 0.00001 -0.00018 -0.00017 2.02674 R2 2.02845 0.00000 0.00002 -0.00004 -0.00002 2.02842 R3 2.48743 0.00026 0.00016 0.00010 0.00026 2.48769 R4 2.90034 -0.00007 0.00001 -0.00015 -0.00014 2.90020 R5 2.05357 0.00004 -0.00003 0.00015 0.00012 2.05369 R6 2.05375 0.00000 -0.00001 -0.00001 -0.00002 2.05373 R7 2.86099 0.00001 0.00014 -0.00006 0.00008 2.86106 R8 2.05375 0.00000 0.00000 -0.00002 -0.00002 2.05373 R9 2.05357 0.00004 -0.00005 0.00017 0.00012 2.05369 R10 2.86099 0.00001 0.00014 -0.00007 0.00007 2.86106 R11 2.48743 0.00026 0.00016 0.00010 0.00026 2.48769 R12 2.03508 -0.00010 0.00007 -0.00039 -0.00031 2.03477 R13 2.02691 -0.00004 0.00001 -0.00018 -0.00017 2.02674 R14 2.02845 0.00000 0.00002 -0.00005 -0.00002 2.02842 R15 2.03509 -0.00010 0.00007 -0.00039 -0.00031 2.03477 A1 2.02346 0.00004 0.00003 0.00020 0.00023 2.02369 A2 2.14517 -0.00001 0.00008 -0.00015 -0.00007 2.14510 A3 2.11456 -0.00003 -0.00011 -0.00005 -0.00016 2.11440 A4 1.90650 0.00006 -0.00002 0.00002 0.00001 1.90651 A5 1.90658 0.00003 0.00009 -0.00003 0.00005 1.90663 A6 2.00429 -0.00021 -0.00016 -0.00047 -0.00064 2.00365 A7 1.86119 0.00000 0.00009 0.00047 0.00056 1.86175 A8 1.89031 0.00004 0.00008 -0.00042 -0.00034 1.88996 A9 1.88967 0.00009 -0.00006 0.00051 0.00045 1.89012 A10 1.90665 0.00002 0.00005 -0.00007 -0.00001 1.90664 A11 1.90643 0.00008 0.00002 0.00006 0.00008 1.90651 A12 2.00429 -0.00022 -0.00016 -0.00048 -0.00064 2.00365 A13 1.86119 0.00000 0.00009 0.00046 0.00056 1.86175 A14 1.88953 0.00012 -0.00001 0.00063 0.00062 1.89015 A15 1.89044 0.00002 0.00003 -0.00054 -0.00051 1.88993 A16 2.21852 -0.00003 0.00034 -0.00053 -0.00018 2.21834 A17 1.99170 0.00001 -0.00052 0.00094 0.00041 1.99212 A18 2.07296 0.00002 0.00018 -0.00041 -0.00023 2.07273 A19 2.14517 -0.00001 0.00008 -0.00015 -0.00007 2.14510 A20 2.11455 -0.00003 -0.00011 -0.00005 -0.00015 2.11440 A21 2.02346 0.00004 0.00003 0.00020 0.00023 2.02369 A22 2.21852 -0.00003 0.00035 -0.00054 -0.00019 2.21834 A23 2.07296 0.00002 0.00018 -0.00041 -0.00023 2.07273 A24 1.99170 0.00001 -0.00053 0.00095 0.00042 1.99212 D1 -0.00006 0.00000 -0.00025 0.00010 -0.00015 -0.00021 D2 3.14095 0.00002 0.00010 0.00078 0.00088 -3.14135 D3 -3.14118 -0.00003 -0.00032 -0.00065 -0.00096 3.14104 D4 -0.00017 -0.00001 0.00003 0.00004 0.00007 -0.00010 D5 -3.13961 0.00001 -0.00109 -0.00359 -0.00468 3.13890 D6 -1.10990 0.00006 -0.00093 -0.00304 -0.00397 -1.11387 D7 1.01735 -0.00001 -0.00100 -0.00403 -0.00502 1.01233 D8 1.11388 -0.00005 -0.00124 -0.00414 -0.00538 1.10850 D9 -3.13960 0.00001 -0.00109 -0.00359 -0.00468 3.13890 D10 -1.01235 -0.00006 -0.00115 -0.00458 -0.00573 -1.01808 D11 -1.01248 -0.00005 -0.00111 -0.00445 -0.00556 -1.01804 D12 1.01723 0.00001 -0.00096 -0.00390 -0.00486 1.01237 D13 -3.13871 -0.00006 -0.00102 -0.00489 -0.00591 3.13857 D14 0.00257 0.00000 0.00063 -0.00374 -0.00311 -0.00054 D15 -3.13847 -0.00002 0.00030 -0.00439 -0.00410 3.14062 D16 2.13846 -0.00004 0.00056 -0.00435 -0.00379 2.13467 D17 -1.00257 -0.00006 0.00022 -0.00501 -0.00478 -1.00735 D18 -2.13294 0.00003 0.00067 -0.00376 -0.00308 -2.13602 D19 1.00921 0.00002 0.00034 -0.00441 -0.00407 1.00514 D20 0.00226 0.00000 0.00073 -0.00367 -0.00294 -0.00067 D21 -3.13811 -0.00003 0.00025 -0.00531 -0.00506 3.14002 D22 -2.13324 0.00004 0.00079 -0.00374 -0.00295 -2.13619 D23 1.00958 0.00001 0.00031 -0.00537 -0.00507 1.00451 D24 2.13817 -0.00003 0.00067 -0.00433 -0.00366 2.13451 D25 -1.00220 -0.00006 0.00019 -0.00596 -0.00578 -1.00798 D26 0.00053 -0.00002 -0.00043 -0.00046 -0.00088 -0.00036 D27 -3.14054 -0.00005 -0.00048 -0.00150 -0.00198 3.14066 D28 3.14085 0.00002 0.00007 0.00125 0.00132 -3.14102 D29 -0.00022 -0.00001 0.00002 0.00020 0.00022 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.018394 0.001800 NO RMS Displacement 0.005709 0.001200 NO Predicted change in Energy=-1.240879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869612 1.573418 -5.010276 2 1 0 1.605403 0.824972 -4.789572 3 1 0 1.217114 2.589002 -5.007184 4 6 0 -1.019780 -0.090372 -5.313220 5 6 0 -0.059596 -1.249335 -5.012847 6 1 0 -1.839467 -0.110497 -4.599942 7 1 0 -1.458820 -0.234755 -6.296838 8 1 0 0.758723 -1.230952 -5.727775 9 1 0 0.381436 -1.103418 -4.030371 10 6 0 -0.692434 -2.624237 -5.050003 11 6 0 -1.950930 -2.912481 -5.307080 12 1 0 -0.009175 -3.429327 -4.839320 13 1 0 -2.687157 -2.163892 -5.525834 14 1 0 -2.298710 -3.927973 -5.308913 15 6 0 -0.387843 1.284832 -5.272015 16 1 0 -1.070549 2.089742 -5.485164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 H 1.073396 1.819321 0.000000 4 C 2.535700 2.829072 3.503769 0.000000 5 C 2.971761 2.669236 4.045102 1.534722 0.000000 6 H 3.216062 3.574659 4.098271 1.086765 2.152994 7 H 3.216571 3.575519 4.098468 1.086788 2.153099 8 H 2.896824 2.413279 3.914259 2.153102 1.086787 9 H 2.892055 2.406900 3.909794 2.152991 1.086766 10 C 4.479048 4.152701 5.552123 2.568445 1.514008 11 C 5.307244 5.184965 6.355529 2.971763 2.535699 12 H 5.082219 4.550648 6.144286 3.520586 2.187469 13 H 5.184968 5.282184 6.172709 2.669240 2.829072 14 H 6.355529 6.172706 7.411007 4.045104 3.503768 15 C 1.316428 2.101726 2.084918 1.514010 2.568446 16 H 2.063089 3.040430 2.389797 2.187473 3.520588 6 7 8 9 10 6 H 0.000000 7 H 1.743499 0.000000 8 H 3.045983 2.496746 0.000000 9 H 2.498543 3.045980 1.743499 0.000000 10 C 2.799487 2.802065 2.122846 2.122672 0.000000 11 C 2.891986 2.896896 3.216634 3.215995 1.316428 12 H 3.797618 3.798832 2.492363 2.493357 1.076755 13 H 2.406717 2.413469 3.575646 3.574533 2.101726 14 H 3.909817 3.914240 4.098446 4.098288 2.084918 15 C 2.122695 2.122828 2.802052 2.799501 3.927198 16 H 2.493172 2.492560 3.798961 3.797494 4.749098 11 12 13 14 15 11 C 0.000000 12 H 2.063090 0.000000 13 H 1.072506 3.040430 0.000000 14 H 1.073396 2.389798 1.819320 0.000000 15 C 4.479051 4.749095 4.152706 5.552126 0.000000 16 H 5.082225 5.657186 4.550657 6.144293 1.076755 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 2.611452 -0.471196 0.002308 2 1 0 2.199817 -1.461562 0.003243 3 1 0 3.682981 -0.407925 0.003138 4 6 0 0.352862 0.681420 -0.002190 5 6 0 -0.352862 -0.681418 -0.002097 6 1 0 0.035839 1.248829 0.868787 7 1 0 0.038032 1.247723 -0.874710 8 1 0 -0.037995 -1.247865 -0.874508 9 1 0 -0.035878 -1.248684 0.868989 10 6 0 -1.865339 -0.613375 -0.000031 11 6 0 -2.611453 0.471194 0.002353 12 1 0 -2.349410 -1.575183 -0.001527 13 1 0 -2.199821 1.461561 0.003422 14 1 0 -3.682983 0.407921 0.002816 15 6 0 1.865340 0.613376 -0.000096 16 1 0 2.349415 1.575182 -0.001134 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3627620 1.6763715 1.4871920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1892043104 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) = -231.689070306 A.U. after 9 cycles Convg = 0.3294D-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 0.000112230 0.000002994 0.000000414 2 1 0.000005956 -0.000007338 0.000000910 3 1 -0.000017366 0.000013486 0.000017629 4 6 -0.000152254 -0.000028738 0.000002890 5 6 0.000133440 0.000035678 0.000083683 6 1 0.000013001 0.000010107 0.000002582 7 1 0.000012572 -0.000007805 0.000022180 8 1 -0.000023534 0.000004997 0.000012263 9 1 -0.000009794 -0.000004268 -0.000002476 10 6 0.000022566 -0.000011889 -0.000105625 11 6 -0.000100149 -0.000007531 -0.000056006 12 1 0.000033112 0.000009625 0.000037549 13 1 -0.000007121 0.000007859 0.000004088 14 1 0.000005677 -0.000009430 0.000035176 15 6 0.000013974 -0.000000783 -0.000057972 16 1 -0.000042312 -0.000006964 0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152254 RMS 0.000045631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102383 RMS 0.000027612 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 1 2 3 4 5 6 DE= -6.59D-07 DEPred=-1.24D-06 R= 5.31D-01 SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3834D-02 Trust test= 5.31D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00237 0.00395 0.01262 0.01437 Eigenvalues --- 0.02664 0.02681 0.02683 0.02865 0.03704 Eigenvalues --- 0.03873 0.05087 0.05217 0.09600 0.09683 Eigenvalues --- 0.12727 0.13038 0.15105 0.15727 0.16000 Eigenvalues --- 0.16000 0.16000 0.16257 0.21988 0.22000 Eigenvalues --- 0.23509 0.26015 0.28519 0.28614 0.34287 Eigenvalues --- 0.36799 0.36996 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37328 0.39859 Eigenvalues --- 0.53930 0.69115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.32682383D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65279 0.31321 0.03401 Iteration 1 RMS(Cart)= 0.00262084 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02674 0.00001 0.00006 -0.00008 -0.00002 2.02673 R2 2.02842 0.00001 0.00001 0.00000 0.00001 2.02844 R3 2.48769 0.00010 -0.00004 0.00023 0.00018 2.48787 R4 2.90020 0.00002 0.00005 -0.00002 0.00003 2.90023 R5 2.05369 -0.00001 -0.00005 0.00005 0.00000 2.05368 R6 2.05373 -0.00002 0.00000 -0.00005 -0.00005 2.05368 R7 2.86106 0.00003 0.00002 0.00011 0.00012 2.86119 R8 2.05373 -0.00003 0.00001 -0.00006 -0.00005 2.05368 R9 2.05369 -0.00001 -0.00006 0.00006 0.00000 2.05369 R10 2.86106 0.00003 0.00002 0.00011 0.00013 2.86119 R11 2.48769 0.00010 -0.00004 0.00022 0.00018 2.48787 R12 2.03477 0.00002 0.00013 -0.00014 -0.00001 2.03476 R13 2.02674 0.00001 0.00006 -0.00008 -0.00002 2.02673 R14 2.02842 0.00001 0.00001 0.00000 0.00001 2.02844 R15 2.03477 0.00002 0.00013 -0.00014 -0.00001 2.03476 A1 2.02369 0.00001 -0.00007 0.00016 0.00010 2.02378 A2 2.14510 0.00001 0.00005 -0.00001 0.00004 2.14514 A3 2.11440 -0.00002 0.00002 -0.00016 -0.00014 2.11426 A4 1.90651 0.00002 -0.00001 0.00010 0.00009 1.90661 A5 1.90663 0.00001 0.00001 -0.00004 -0.00003 1.90660 A6 2.00365 -0.00006 0.00017 -0.00046 -0.00029 2.00336 A7 1.86175 0.00000 -0.00017 0.00035 0.00019 1.86194 A8 1.88996 0.00003 0.00014 -0.00005 0.00009 1.89005 A9 1.89012 0.00001 -0.00018 0.00016 -0.00002 1.89010 A10 1.90664 0.00002 0.00002 -0.00006 -0.00004 1.90660 A11 1.90651 0.00001 -0.00002 0.00013 0.00010 1.90661 A12 2.00365 -0.00006 0.00017 -0.00046 -0.00029 2.00336 A13 1.86175 0.00000 -0.00016 0.00035 0.00019 1.86194 A14 1.89015 0.00001 -0.00022 0.00019 -0.00003 1.89011 A15 1.88993 0.00003 0.00019 -0.00008 0.00011 1.89004 A16 2.21834 0.00002 0.00017 -0.00006 0.00011 2.21844 A17 1.99212 -0.00005 -0.00030 0.00012 -0.00018 1.99193 A18 2.07273 0.00002 0.00013 -0.00006 0.00008 2.07281 A19 2.14510 0.00001 0.00005 -0.00001 0.00004 2.14514 A20 2.11440 -0.00002 0.00002 -0.00016 -0.00014 2.11426 A21 2.02369 0.00001 -0.00007 0.00017 0.00010 2.02378 A22 2.21834 0.00002 0.00017 -0.00007 0.00011 2.21844 A23 2.07273 0.00003 0.00014 -0.00006 0.00008 2.07281 A24 1.99212 -0.00005 -0.00031 0.00012 -0.00019 1.99193 D1 -0.00021 0.00001 -0.00002 0.00024 0.00022 0.00001 D2 -3.14135 0.00000 -0.00028 0.00019 -0.00008 -3.14144 D3 3.14104 0.00002 0.00024 0.00028 0.00052 3.14156 D4 -0.00010 0.00001 -0.00001 0.00023 0.00021 0.00011 D5 3.13890 0.00001 0.00129 0.00177 0.00306 -3.14123 D6 -1.11387 0.00002 0.00109 0.00222 0.00331 -1.11056 D7 1.01233 0.00003 0.00144 0.00189 0.00333 1.01566 D8 1.10850 -0.00001 0.00149 0.00131 0.00280 1.11129 D9 3.13890 0.00001 0.00129 0.00176 0.00305 -3.14123 D10 -1.01808 0.00002 0.00164 0.00144 0.00307 -1.01501 D11 -1.01804 0.00001 0.00159 0.00145 0.00304 -1.01500 D12 1.01237 0.00002 0.00139 0.00191 0.00330 1.01567 D13 3.13857 0.00003 0.00174 0.00158 0.00332 -3.14130 D14 -0.00054 -0.00001 0.00127 -0.00051 0.00076 0.00023 D15 3.14062 0.00000 0.00151 -0.00046 0.00105 -3.14151 D16 2.13467 0.00000 0.00149 -0.00073 0.00076 2.13543 D17 -1.00735 0.00001 0.00173 -0.00068 0.00105 -1.00631 D18 -2.13602 0.00001 0.00128 -0.00026 0.00102 -2.13501 D19 1.00514 0.00002 0.00152 -0.00021 0.00131 1.00644 D20 -0.00067 -0.00001 0.00125 -0.00044 0.00081 0.00013 D21 3.14002 0.00001 0.00183 -0.00026 0.00157 -3.14159 D22 -2.13619 0.00001 0.00127 -0.00018 0.00109 -2.13510 D23 1.00451 0.00003 0.00185 -0.00001 0.00185 1.00636 D24 2.13451 -0.00001 0.00148 -0.00065 0.00083 2.13533 D25 -1.00798 0.00001 0.00206 -0.00047 0.00159 -1.00639 D26 -0.00036 0.00001 0.00018 0.00011 0.00028 -0.00007 D27 3.14066 0.00004 0.00054 0.00036 0.00090 3.14156 D28 -3.14102 -0.00002 -0.00044 -0.00007 -0.00051 -3.14153 D29 0.00000 0.00002 -0.00007 0.00018 0.00011 0.00011 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007318 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-3.797862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870309 1.573182 -5.012799 2 1 0 1.606392 0.824703 -4.793227 3 1 0 1.217864 2.588757 -5.010659 4 6 0 -1.020411 -0.090293 -5.310928 5 6 0 -0.059978 -1.249078 -5.010591 6 1 0 -1.839210 -0.109481 -4.596607 7 1 0 -1.460523 -0.235537 -6.293911 8 1 0 0.759010 -1.229657 -5.724684 9 1 0 0.379861 -1.104038 -4.027451 10 6 0 -0.692465 -2.624152 -5.050040 11 6 0 -1.950454 -2.912633 -5.309813 12 1 0 -0.009462 -3.429065 -4.837875 13 1 0 -2.686465 -2.164177 -5.529707 14 1 0 -2.297947 -3.928229 -5.312237 15 6 0 -0.387837 1.284753 -5.271873 16 1 0 -1.070859 2.089672 -5.483953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072498 0.000000 3 H 1.073402 1.819373 0.000000 4 C 2.535912 2.829369 3.503904 0.000000 5 C 2.971631 2.669195 4.044980 1.534737 0.000000 6 H 3.216529 3.575406 4.098491 1.086763 2.153074 7 H 3.216441 3.575211 4.098431 1.086761 2.153069 8 H 2.893972 2.409578 3.911607 2.153064 1.086760 9 H 2.894643 2.410567 3.912248 2.153080 1.086765 10 C 4.478980 4.152746 5.552056 2.568278 1.514076 11 C 5.307302 5.185142 6.355551 2.971630 2.535912 12 H 5.082034 4.550551 6.144133 3.520397 2.187401 13 H 5.185141 5.282465 6.172810 2.669194 2.829368 14 H 6.355551 6.172811 7.411004 4.044979 3.503904 15 C 1.316526 2.101831 2.084930 1.514076 2.568279 16 H 2.063220 3.040546 2.389842 2.187403 3.520399 6 7 8 9 10 6 H 0.000000 7 H 1.743598 0.000000 8 H 3.045996 2.497723 0.000000 9 H 2.497470 3.046006 1.743598 0.000000 10 C 2.800748 2.800466 2.122861 2.122809 0.000000 11 C 2.894598 2.894016 3.216476 3.216494 1.316525 12 H 3.798134 3.797926 2.492864 2.492812 1.076751 13 H 2.410455 2.409688 3.575282 3.575335 2.101831 14 H 3.912212 3.911641 4.098461 4.098461 2.084931 15 C 2.122818 2.122852 2.800456 2.800762 3.927027 16 H 2.492794 2.492884 3.797936 3.798127 4.748853 11 12 13 14 15 11 C 0.000000 12 H 2.063220 0.000000 13 H 1.072498 3.040546 0.000000 14 H 1.073402 2.389843 1.819373 0.000000 15 C 4.478980 4.748852 4.152745 5.552056 0.000000 16 H 5.082035 5.656893 4.550551 6.144133 1.076751 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 2.611487 -0.471171 -0.000300 2 1 0 2.199976 -1.461580 -0.000523 3 1 0 3.683009 -0.407667 -0.000431 4 6 0 0.352690 0.681516 0.000243 5 6 0 -0.352690 -0.681517 0.000277 6 1 0 0.036868 1.248217 0.872115 7 1 0 0.036616 1.248297 -0.871483 8 1 0 -0.036579 -1.248354 -0.871398 9 1 0 -0.036906 -1.248163 0.872200 10 6 0 -1.865234 -0.613424 0.000052 11 6 0 -2.611487 0.471171 -0.000303 12 1 0 -2.349154 -1.575304 0.000078 13 1 0 -2.199975 1.461580 -0.000410 14 1 0 -3.683009 0.407668 -0.000464 15 6 0 1.865234 0.613424 0.000063 16 1 0 2.349155 1.575304 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616384 1.6764202 1.4872114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1861929887 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) = -231.689070654 A.U. after 8 cycles Convg = 0.3799D-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 -0.000037283 -0.000010186 -0.000007737 2 1 0.000005496 -0.000008498 0.000007539 3 1 -0.000004084 0.000003512 -0.000002191 4 6 -0.000026098 0.000014823 -0.000000069 5 6 0.000022593 -0.000013212 0.000016253 6 1 0.000008289 -0.000003562 -0.000011920 7 1 0.000006352 0.000006637 0.000012179 8 1 -0.000010910 -0.000007389 0.000008306 9 1 -0.000002308 0.000003712 -0.000016008 10 6 -0.000053075 -0.000012459 -0.000029515 11 6 0.000035359 0.000010781 0.000014219 12 1 0.000020686 -0.000013272 0.000011461 13 1 -0.000006837 0.000008823 -0.000001544 14 1 0.000004657 -0.000003632 -0.000000150 15 6 0.000060933 0.000009707 -0.000002415 16 1 -0.000023770 0.000014215 0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060933 RMS 0.000017948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038075 RMS 0.000010213 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 1 2 3 4 5 6 7 DE= -3.48D-07 DEPred=-3.80D-07 R= 9.16D-01 Trust test= 9.16D-01 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00448 0.01264 0.01383 Eigenvalues --- 0.02676 0.02681 0.02689 0.02878 0.03706 Eigenvalues --- 0.03841 0.05074 0.05218 0.09597 0.09700 Eigenvalues --- 0.12792 0.13038 0.14813 0.15869 0.16000 Eigenvalues --- 0.16000 0.16000 0.16239 0.21988 0.22000 Eigenvalues --- 0.23272 0.25173 0.28519 0.28746 0.35655 Eigenvalues --- 0.36892 0.36991 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37234 0.37602 0.39315 Eigenvalues --- 0.53930 0.72126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.23303419D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82615 0.10657 0.05646 0.01082 Iteration 1 RMS(Cart)= 0.00044560 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02673 0.00001 0.00002 0.00001 0.00003 2.02676 R2 2.02844 0.00000 0.00000 0.00000 0.00001 2.02844 R3 2.48787 -0.00004 -0.00003 -0.00001 -0.00005 2.48783 R4 2.90023 0.00003 0.00001 0.00008 0.00008 2.90032 R5 2.05368 -0.00001 -0.00001 -0.00003 -0.00004 2.05365 R6 2.05368 -0.00001 0.00001 -0.00005 -0.00004 2.05364 R7 2.86119 0.00001 -0.00001 0.00005 0.00004 2.86122 R8 2.05368 -0.00001 0.00001 -0.00005 -0.00004 2.05364 R9 2.05369 -0.00001 -0.00001 -0.00003 -0.00004 2.05365 R10 2.86119 0.00001 -0.00001 0.00005 0.00004 2.86122 R11 2.48787 -0.00004 -0.00003 -0.00001 -0.00005 2.48783 R12 2.03476 0.00003 0.00003 0.00004 0.00006 2.03483 R13 2.02673 0.00001 0.00002 0.00001 0.00003 2.02676 R14 2.02844 0.00000 0.00000 0.00000 0.00001 2.02844 R15 2.03476 0.00003 0.00003 0.00004 0.00006 2.03483 A1 2.02378 0.00000 -0.00003 0.00006 0.00003 2.02382 A2 2.14514 0.00000 0.00000 0.00000 0.00001 2.14515 A3 2.11426 -0.00001 0.00002 -0.00006 -0.00004 2.11422 A4 1.90661 0.00000 -0.00002 0.00002 0.00000 1.90660 A5 1.90660 0.00000 0.00001 -0.00001 0.00000 1.90661 A6 2.00336 0.00001 0.00008 -0.00005 0.00002 2.00339 A7 1.86194 0.00000 -0.00006 0.00005 -0.00001 1.86193 A8 1.89005 0.00000 0.00002 0.00001 0.00003 1.89008 A9 1.89010 -0.00001 -0.00003 -0.00001 -0.00004 1.89006 A10 1.90660 0.00000 0.00001 0.00000 0.00001 1.90661 A11 1.90661 -0.00001 -0.00002 0.00001 -0.00001 1.90660 A12 2.00336 0.00001 0.00008 -0.00005 0.00002 2.00339 A13 1.86194 0.00000 -0.00006 0.00005 -0.00001 1.86193 A14 1.89011 -0.00001 -0.00004 -0.00003 -0.00007 1.89005 A15 1.89004 0.00000 0.00002 0.00003 0.00005 1.89009 A16 2.21844 0.00000 0.00003 -0.00003 0.00000 2.21844 A17 1.99193 -0.00001 -0.00005 -0.00002 -0.00006 1.99187 A18 2.07281 0.00001 0.00002 0.00004 0.00006 2.07287 A19 2.14514 0.00000 0.00001 0.00000 0.00001 2.14515 A20 2.11426 -0.00001 0.00002 -0.00006 -0.00004 2.11422 A21 2.02378 0.00000 -0.00003 0.00006 0.00003 2.02382 A22 2.21844 0.00000 0.00003 -0.00003 0.00000 2.21844 A23 2.07281 0.00001 0.00002 0.00005 0.00006 2.07287 A24 1.99193 -0.00001 -0.00005 -0.00002 -0.00006 1.99187 D1 0.00001 0.00000 -0.00005 0.00006 0.00000 0.00001 D2 -3.14144 -0.00001 -0.00004 -0.00028 -0.00031 3.14144 D3 3.14156 0.00000 -0.00006 0.00021 0.00015 -3.14148 D4 0.00011 0.00000 -0.00004 -0.00013 -0.00017 -0.00005 D5 -3.14123 0.00000 -0.00032 -0.00020 -0.00052 3.14144 D6 -1.11056 -0.00001 -0.00040 -0.00013 -0.00053 -1.11109 D7 1.01566 0.00000 -0.00034 -0.00012 -0.00046 1.01520 D8 1.11129 0.00000 -0.00024 -0.00026 -0.00051 1.11078 D9 -3.14123 0.00000 -0.00032 -0.00020 -0.00052 3.14144 D10 -1.01501 0.00000 -0.00026 -0.00019 -0.00045 -1.01546 D11 -1.01500 0.00000 -0.00026 -0.00021 -0.00047 -1.01547 D12 1.01567 0.00000 -0.00034 -0.00014 -0.00048 1.01519 D13 -3.14130 0.00000 -0.00028 -0.00013 -0.00041 3.14147 D14 0.00023 0.00000 0.00014 -0.00046 -0.00032 -0.00009 D15 -3.14151 0.00000 0.00012 -0.00014 -0.00001 -3.14152 D16 2.13543 0.00000 0.00018 -0.00046 -0.00029 2.13514 D17 -1.00631 0.00000 0.00016 -0.00014 0.00002 -1.00629 D18 -2.13501 0.00000 0.00010 -0.00040 -0.00031 -2.13531 D19 1.00644 0.00000 0.00008 -0.00008 0.00000 1.00644 D20 0.00013 0.00000 0.00013 -0.00032 -0.00019 -0.00005 D21 -3.14159 0.00000 0.00009 0.00004 0.00013 -3.14146 D22 -2.13510 0.00000 0.00009 -0.00026 -0.00017 -2.13527 D23 1.00636 0.00000 0.00005 0.00010 0.00015 1.00651 D24 2.13533 0.00000 0.00017 -0.00032 -0.00015 2.13518 D25 -1.00639 0.00000 0.00013 0.00004 0.00017 -1.00622 D26 -0.00007 0.00000 -0.00003 0.00017 0.00014 0.00006 D27 3.14156 0.00000 -0.00007 0.00023 0.00016 -3.14146 D28 -3.14153 0.00000 0.00001 -0.00021 -0.00020 3.14146 D29 0.00011 0.00000 -0.00003 -0.00014 -0.00017 -0.00007 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.787461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5347 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0868 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5141 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5141 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0725 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9543 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.9075 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1382 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.2405 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.2402 -DE/DX = 0.0 ! ! A6 A(5,4,15) 114.7843 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.6811 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.292 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.2947 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.2399 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.2408 -DE/DX = 0.0 ! ! A12 A(4,5,10) 114.7843 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.6811 -DE/DX = 0.0 ! ! A14 A(8,5,10) 108.2956 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.2912 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.1075 -DE/DX = 0.0 ! ! A17 A(5,10,12) 114.1292 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.7633 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.9074 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.1382 -DE/DX = 0.0 ! ! A21 A(13,11,14) 115.9543 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1074 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.7632 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.1293 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.0006 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 180.009 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -180.002 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.0064 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 180.021 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -63.6304 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 58.1928 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 63.6724 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 180.021 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -58.1558 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -58.155 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 58.1936 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 180.0168 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 0.0129 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -179.9952 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 122.3511 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -57.657 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -122.3269 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 57.665 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 0.0076 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -180.0 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -122.3323 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 57.66 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 122.3456 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -57.662 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.0042 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -180.0017 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 180.0037 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870309 1.573182 -5.012799 2 1 0 1.606392 0.824703 -4.793227 3 1 0 1.217864 2.588757 -5.010659 4 6 0 -1.020411 -0.090293 -5.310928 5 6 0 -0.059978 -1.249078 -5.010591 6 1 0 -1.839210 -0.109481 -4.596607 7 1 0 -1.460523 -0.235537 -6.293911 8 1 0 0.759010 -1.229657 -5.724684 9 1 0 0.379861 -1.104038 -4.027451 10 6 0 -0.692465 -2.624152 -5.050040 11 6 0 -1.950454 -2.912633 -5.309813 12 1 0 -0.009462 -3.429065 -4.837875 13 1 0 -2.686465 -2.164177 -5.529707 14 1 0 -2.297947 -3.928229 -5.312237 15 6 0 -0.387837 1.284753 -5.271873 16 1 0 -1.070859 2.089672 -5.483953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072498 0.000000 3 H 1.073402 1.819373 0.000000 4 C 2.535912 2.829369 3.503904 0.000000 5 C 2.971631 2.669195 4.044980 1.534737 0.000000 6 H 3.216529 3.575406 4.098491 1.086763 2.153074 7 H 3.216441 3.575211 4.098431 1.086761 2.153069 8 H 2.893972 2.409578 3.911607 2.153064 1.086760 9 H 2.894643 2.410567 3.912248 2.153080 1.086765 10 C 4.478980 4.152746 5.552056 2.568278 1.514076 11 C 5.307302 5.185142 6.355551 2.971630 2.535912 12 H 5.082034 4.550551 6.144133 3.520397 2.187401 13 H 5.185141 5.282465 6.172810 2.669194 2.829368 14 H 6.355551 6.172811 7.411004 4.044979 3.503904 15 C 1.316526 2.101831 2.084930 1.514076 2.568279 16 H 2.063220 3.040546 2.389842 2.187403 3.520399 6 7 8 9 10 6 H 0.000000 7 H 1.743598 0.000000 8 H 3.045996 2.497723 0.000000 9 H 2.497470 3.046006 1.743598 0.000000 10 C 2.800748 2.800466 2.122861 2.122809 0.000000 11 C 2.894598 2.894016 3.216476 3.216494 1.316525 12 H 3.798134 3.797926 2.492864 2.492812 1.076751 13 H 2.410455 2.409688 3.575282 3.575335 2.101831 14 H 3.912212 3.911641 4.098461 4.098461 2.084931 15 C 2.122818 2.122852 2.800456 2.800762 3.927027 16 H 2.492794 2.492884 3.797936 3.798127 4.748853 11 12 13 14 15 11 C 0.000000 12 H 2.063220 0.000000 13 H 1.072498 3.040546 0.000000 14 H 1.073402 2.389843 1.819373 0.000000 15 C 4.478980 4.748852 4.152745 5.552056 0.000000 16 H 5.082035 5.656893 4.550551 6.144133 1.076751 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 2.611487 -0.471171 -0.000300 2 1 0 2.199976 -1.461580 -0.000523 3 1 0 3.683009 -0.407667 -0.000431 4 6 0 0.352690 0.681516 0.000243 5 6 0 -0.352690 -0.681517 0.000277 6 1 0 0.036868 1.248217 0.872115 7 1 0 0.036616 1.248297 -0.871483 8 1 0 -0.036579 -1.248354 -0.871398 9 1 0 -0.036906 -1.248163 0.872200 10 6 0 -1.865234 -0.613424 0.000052 11 6 0 -2.611487 0.471171 -0.000303 12 1 0 -2.349154 -1.575304 0.000078 13 1 0 -2.199975 1.461580 -0.000410 14 1 0 -3.683009 0.407668 -0.000464 15 6 0 1.865234 0.613424 0.000063 16 1 0 2.349155 1.575304 0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616384 1.6764202 1.4872114 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76702 -0.72463 -0.66168 -0.62847 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51286 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27679 0.28662 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33539 0.34755 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52211 0.52841 Alpha virt. eigenvalues -- 0.58768 0.63456 0.89156 0.89315 0.92654 Alpha virt. eigenvalues -- 0.95013 0.98937 0.99537 1.06352 1.08499 Alpha virt. eigenvalues -- 1.08908 1.09257 1.11362 1.12392 1.12932 Alpha virt. eigenvalues -- 1.19936 1.26696 1.27501 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35921 1.39653 1.39913 1.43162 1.46121 Alpha virt. eigenvalues -- 1.48546 1.51032 1.51822 1.63341 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75685 2.00387 2.02909 2.21542 Alpha virt. eigenvalues -- 2.71091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208952 0.399103 0.397388 -0.070118 -0.005780 0.000964 2 H 0.399103 0.465842 -0.022286 -0.002792 0.000772 0.000052 3 H 0.397388 -0.022286 0.465044 0.002532 0.000057 -0.000051 4 C -0.070118 -0.002792 0.002532 5.433110 0.253766 0.384251 5 C -0.005780 0.000772 0.000057 0.253766 5.433111 -0.043995 6 H 0.000964 0.000052 -0.000051 0.384251 -0.043995 0.508630 7 H 0.000962 0.000052 -0.000051 0.384249 -0.043998 -0.029539 8 H 0.000897 0.000416 -0.000017 -0.043999 0.384251 0.003389 9 H 0.000899 0.000413 -0.000017 -0.043994 0.384249 -0.002968 10 C 0.000026 0.000024 0.000000 -0.068944 0.277194 -0.000251 11 C -0.000006 -0.000001 0.000000 -0.005780 -0.070118 0.000898 12 H 0.000003 0.000004 0.000000 0.002377 -0.042500 -0.000004 13 H -0.000001 0.000000 0.000000 0.000772 -0.002792 0.000414 14 H 0.000000 0.000000 0.000000 0.000057 0.002532 -0.000017 15 C 0.547289 -0.051206 -0.051208 0.277194 -0.068944 -0.048089 16 H -0.044734 0.002247 -0.002737 -0.042500 0.002377 -0.000715 7 8 9 10 11 12 1 C 0.000962 0.000897 0.000899 0.000026 -0.000006 0.000003 2 H 0.000052 0.000416 0.000413 0.000024 -0.000001 0.000004 3 H -0.000051 -0.000017 -0.000017 0.000000 0.000000 0.000000 4 C 0.384249 -0.043999 -0.043994 -0.068944 -0.005780 0.002377 5 C -0.043998 0.384251 0.384249 0.277194 -0.070118 -0.042500 6 H -0.029539 0.003389 -0.002968 -0.000251 0.000898 -0.000004 7 H 0.508623 -0.002965 0.003389 -0.000253 0.000898 -0.000004 8 H -0.002965 0.508624 -0.029539 -0.048081 0.000962 -0.000714 9 H 0.003389 -0.029539 0.508629 -0.048090 0.000963 -0.000715 10 C -0.000253 -0.048081 -0.048090 5.232695 0.547289 0.404363 11 C 0.000898 0.000962 0.000963 0.547289 5.208952 -0.044734 12 H -0.000004 -0.000714 -0.000715 0.404363 -0.044734 0.462457 13 H 0.000415 0.000052 0.000052 -0.051206 0.399103 0.002247 14 H -0.000017 -0.000051 -0.000051 -0.051208 0.397388 -0.002737 15 C -0.048082 -0.000254 -0.000251 0.003225 0.000026 -0.000038 16 H -0.000714 -0.000004 -0.000004 -0.000038 0.000003 0.000000 13 14 15 16 1 C -0.000001 0.000000 0.547289 -0.044734 2 H 0.000000 0.000000 -0.051206 0.002247 3 H 0.000000 0.000000 -0.051208 -0.002737 4 C 0.000772 0.000057 0.277194 -0.042500 5 C -0.002792 0.002532 -0.068944 0.002377 6 H 0.000414 -0.000017 -0.048089 -0.000715 7 H 0.000415 -0.000017 -0.048082 -0.000714 8 H 0.000052 -0.000051 -0.000254 -0.000004 9 H 0.000052 -0.000051 -0.000251 -0.000004 10 C -0.051206 -0.051208 0.003225 -0.000038 11 C 0.399103 0.397388 0.000026 0.000003 12 H 0.002247 -0.002737 -0.000038 0.000000 13 H 0.465842 -0.022286 0.000024 0.000004 14 H -0.022286 0.465043 0.000000 0.000000 15 C 0.000024 0.000000 5.232695 0.404363 16 H 0.000004 0.000000 0.404363 0.462457 Mulliken atomic charges: 1 1 C -0.435843 2 H 0.207360 3 H 0.211346 4 C -0.460182 5 C -0.460182 6 H 0.227032 7 H 0.227034 8 H 0.227032 9 H 0.227035 10 C -0.196744 11 C -0.435843 12 H 0.219996 13 H 0.207360 14 H 0.211347 15 C -0.196744 16 H 0.219996 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017136 4 C -0.006116 5 C -0.006116 10 C 0.023252 11 C -0.017136 15 C 0.023252 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1082 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= -38.3120 YY= -35.9386 ZZ= -42.4109 XY= 0.3890 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5752 YY= 2.9485 ZZ= -3.5237 XY= 0.3890 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0028 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0054 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0009 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3879 YYYY= -164.3769 ZZZZ= -56.7009 XXXY= -0.1454 XXXZ= 0.0008 YYYX= 3.2397 YYYZ= 0.0008 ZZZX= -0.0002 ZZZY= -0.0001 XXYY= -168.3084 XXZZ= -184.6176 YYZZ= -37.7085 XXYZ= 0.0010 YYXZ= -0.0005 ZZXY= 0.1447 N-N= 2.171861929887D+02 E-N=-9.725184473784D+02 KE= 2.312755324681D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF app3 3-21G optimisation||0,1|C,0.87030851,1.57 31822237,-5.0127989234|H,1.6063919415,0.8247030474,-4.7932269112|H,1.2 178639719,2.5887571966,-5.0106585465|C,-1.0204111811,-0.0902927627,-5. 310928208|C,-0.0599776022,-1.2490781517,-5.0105907838|H,-1.8392095692, -0.1094814004,-4.5966071651|H,-1.4605234361,-0.235537053,-6.2939113013 |H,0.7590097353,-1.229657093,-5.7246839865|H,0.3798605725,-1.104038099 ,-4.0274509035|C,-0.6924652934,-2.6241518548,-5.0500402475|C,-1.950454 0499,-2.9126332852,-5.3098127423|H,-0.0094615779,-3.4290649568,-4.8378 753676|H,-2.6864652396,-2.1641773803,-5.5297066326|H,-2.2979465329,-3. 9282292307,-5.3122374753|C,-0.3878366068,1.2847527288,-5.2718725266|H, -1.0708585722,2.0896723711,-5.4839529489||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.6890707|RMSD=3.799e-009|RMSF=1.795e-005|Dipole=0.000001 4,-0.0000005,-0.0000059|Quadrupole=1.516759,0.8533497,-2.3701087,-0.74 19634,0.97819,-0.4231832|PG=C01 [X(C6H10)]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:30:42 2013.