Entering Link 1 = C:\G09W\l1.exe PID= 3412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_chair_optRCE2.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- chair optimization RCE2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07035 1.20815 0.25375 H 1.35761 2.12915 -0.21874 H 0.89648 1.27581 1.31041 C 1.44 0.0001 -0.30488 H 1.80258 0.00004 -1.31799 H 1.35849 -2.12894 -0.21833 H 0.89589 -1.2753 1.31033 C -1.07036 1.20782 -0.25356 H -1.35858 2.12895 0.21808 H -0.89389 1.27492 -1.30969 C -1.44083 -0.00019 0.30464 H -1.80512 -0.00022 1.31708 H -1.35808 -2.12925 0.21786 H -0.89374 -1.27486 -1.30983 C -1.07006 -1.20799 -0.25362 C 1.07062 -1.20794 0.25381 The following ModRedundant input section has been read: B 15 16 D B 1 8 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,8) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,9) 2.5979 estimate D2E/DX2 ! ! R6 R(1,10) 2.5114 estimate D2E/DX2 ! ! R7 R(1,11) 2.7872 estimate D2E/DX2 ! ! R8 R(2,8) 2.5971 estimate D2E/DX2 ! ! R9 R(3,8) 2.5138 estimate D2E/DX2 ! ! R10 R(3,11) 2.8465 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,8) 2.7862 estimate D2E/DX2 ! ! R13 R(4,10) 2.8429 estimate D2E/DX2 ! ! R14 R(4,14) 2.8429 estimate D2E/DX2 ! ! R15 R(4,15) 2.7861 estimate D2E/DX2 ! ! R16 R(4,16) 1.3813 estimate D2E/DX2 ! ! R17 R(6,15) 2.5976 estimate D2E/DX2 ! ! R18 R(6,16) 1.0743 estimate D2E/DX2 ! ! R19 R(7,11) 2.8456 estimate D2E/DX2 ! ! R20 R(7,15) 2.5131 estimate D2E/DX2 ! ! R21 R(7,16) 1.073 estimate D2E/DX2 ! ! R22 R(8,9) 1.0742 estimate D2E/DX2 ! ! R23 R(8,10) 1.0729 estimate D2E/DX2 ! ! R24 R(8,11) 1.3813 estimate D2E/DX2 ! ! R25 R(11,12) 1.076 estimate D2E/DX2 ! ! R26 R(11,15) 1.3813 estimate D2E/DX2 ! ! R27 R(11,16) 2.7872 estimate D2E/DX2 ! ! R28 R(13,15) 1.0742 estimate D2E/DX2 ! ! R29 R(13,16) 2.5978 estimate D2E/DX2 ! ! R30 R(14,15) 1.0729 estimate D2E/DX2 ! ! R31 R(14,16) 2.5116 estimate D2E/DX2 ! ! R32 R(15,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! A1 A(2,1,3) 114.9862 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0239 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.7859 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.0981 estimate D2E/DX2 ! ! A5 A(1,4,16) 121.9873 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.0911 estimate D2E/DX2 ! ! A7 A(9,8,10) 115.0048 estimate D2E/DX2 ! ! A8 A(9,8,11) 120.0337 estimate D2E/DX2 ! ! A9 A(10,8,11) 119.7746 estimate D2E/DX2 ! ! A10 A(8,11,12) 118.1026 estimate D2E/DX2 ! ! A11 A(8,11,15) 121.9638 estimate D2E/DX2 ! ! A12 A(12,11,15) 118.1089 estimate D2E/DX2 ! ! A13 A(11,15,13) 120.0363 estimate D2E/DX2 ! ! A14 A(11,15,14) 119.7678 estimate D2E/DX2 ! ! A15 A(13,15,14) 115.0031 estimate D2E/DX2 ! ! A16 A(4,16,6) 120.0253 estimate D2E/DX2 ! ! A17 A(4,16,7) 119.7826 estimate D2E/DX2 ! ! A18 A(6,16,7) 114.9974 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -14.3855 estimate D2E/DX2 ! ! D2 D(2,1,4,16) -178.7078 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -167.6267 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 28.0509 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 178.7393 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -27.9943 estimate D2E/DX2 ! ! D7 D(5,4,16,6) 14.4159 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 167.6823 estimate D2E/DX2 ! ! D9 D(9,8,11,12) -14.3954 estimate D2E/DX2 ! ! D10 D(9,8,11,15) -178.7163 estimate D2E/DX2 ! ! D11 D(10,8,11,12) -167.6827 estimate D2E/DX2 ! ! D12 D(10,8,11,15) 27.9965 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 178.7216 estimate D2E/DX2 ! ! D14 D(8,11,15,14) -28.0059 estimate D2E/DX2 ! ! D15 D(12,11,15,13) 14.4018 estimate D2E/DX2 ! ! D16 D(12,11,15,14) 167.6743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070351 1.208149 0.253747 2 1 0 1.357608 2.129155 -0.218745 3 1 0 0.896480 1.275811 1.310413 4 6 0 1.440003 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218331 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207822 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274917 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274862 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073011 1.810845 0.000000 4 C 1.381334 2.132387 2.128854 0.000000 5 H 2.113300 2.437102 3.058939 1.076036 0.000000 6 H 3.382607 4.258093 3.760695 2.132357 2.437008 7 H 2.704499 3.760526 2.551110 2.128756 3.058861 8 C 2.200000 2.597132 2.513779 2.786242 3.293254 9 H 2.597854 2.751087 2.646949 3.554932 4.109096 10 H 2.511380 2.643695 3.173384 2.842859 2.982667 11 C 2.787238 3.555178 2.846538 2.944603 3.626649 12 H 3.295327 4.110458 2.987802 3.627889 4.467558 13 H 4.127568 5.069480 4.227432 3.554811 4.108830 14 H 3.530970 4.224494 4.071420 2.842851 2.982544 15 C 3.267489 4.126899 3.533088 2.786130 3.293064 16 C 2.416091 3.382585 2.704768 1.381284 2.113180 6 7 8 9 10 6 H 0.000000 7 H 1.810939 0.000000 8 C 4.127293 3.532391 0.000000 9 H 5.069770 4.226653 1.074239 0.000000 10 H 4.224988 4.070803 1.072878 1.810908 0.000000 11 C 3.555454 2.845626 1.381349 2.132492 2.128638 12 H 4.110642 2.986864 2.113324 2.437334 3.058799 13 H 2.751372 2.646344 3.382467 4.258205 3.759954 14 H 2.644498 3.173012 2.703815 3.759854 2.549778 15 C 2.597554 2.513054 2.415807 3.382438 2.703911 16 C 1.074253 1.072989 3.267589 4.127608 3.531064 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132433 2.437396 0.000000 14 H 2.128512 3.058748 1.810916 0.000000 15 C 1.381257 2.113311 1.074233 1.072912 0.000000 16 C 2.787223 3.295304 2.597826 2.511602 2.200000 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070351 1.208149 0.253747 2 1 0 1.357608 2.129155 -0.218745 3 1 0 0.896480 1.275811 1.310413 4 6 0 1.440003 0.000102 -0.304880 5 1 0 1.802577 0.000040 -1.317990 6 1 0 1.358495 -2.128938 -0.218331 7 1 0 0.895895 -1.275299 1.310330 8 6 0 -1.070360 1.207822 -0.253557 9 1 0 -1.358578 2.128952 0.218076 10 1 0 -0.893888 1.274917 -1.309692 11 6 0 -1.440827 -0.000194 0.304635 12 1 0 -1.805122 -0.000223 1.317078 13 1 0 -1.358081 -2.129253 0.217859 14 1 0 -0.893740 -1.274862 -1.309825 15 6 0 -1.070061 -1.207985 -0.253615 16 6 0 1.070621 -1.207942 0.253808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618218 3.6638062 2.3300526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7204384208 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184992 A.U. after 11 cycles Convg = 0.3319D-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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15292 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52959 -0.51244 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28178 0.28801 0.31312 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32983 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38740 0.38750 0.41749 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88084 0.88583 Alpha virt. eigenvalues -- 0.93206 0.98205 0.99652 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07217 1.08351 1.11642 1.13245 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30018 1.30330 1.31629 1.33879 Alpha virt. eigenvalues -- 1.34740 1.38109 1.40392 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60786 1.64800 1.65627 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97253 2.23369 2.26211 Alpha virt. eigenvalues -- 2.66225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304139 0.389693 0.397078 0.441284 -0.040904 0.003064 2 H 0.389693 0.471040 -0.023637 -0.046140 -0.002142 -0.000058 3 H 0.397078 -0.023637 0.469677 -0.051613 0.002194 -0.000016 4 C 0.441284 -0.046140 -0.051613 5.272828 0.405899 -0.046137 5 H -0.040904 -0.002142 0.002194 0.405899 0.464248 -0.002140 6 H 0.003064 -0.000058 -0.000016 -0.046137 -0.002140 0.470994 7 H 0.000588 -0.000016 0.001809 -0.051628 0.002195 -0.023620 8 C 0.096426 -0.006591 -0.011803 -0.036344 0.000134 0.000124 9 H -0.006562 -0.000047 -0.000245 0.000513 -0.000007 0.000000 10 H -0.011909 -0.000247 0.000523 -0.003764 0.000267 -0.000005 11 C -0.036223 0.000513 -0.003723 -0.038455 0.000026 0.000512 12 H 0.000132 -0.000007 0.000263 0.000025 0.000003 -0.000007 13 H 0.000123 0.000000 -0.000005 0.000513 -0.000007 -0.000047 14 H 0.000323 -0.000005 0.000002 -0.003767 0.000268 -0.000247 15 C -0.016860 0.000124 0.000321 -0.036352 0.000130 -0.006582 16 C -0.105985 0.003066 0.000581 0.441301 -0.040927 0.389706 7 8 9 10 11 12 1 C 0.000588 0.096426 -0.006562 -0.011909 -0.036223 0.000132 2 H -0.000016 -0.006591 -0.000047 -0.000247 0.000513 -0.000007 3 H 0.001809 -0.011803 -0.000245 0.000523 -0.003723 0.000263 4 C -0.051628 -0.036344 0.000513 -0.003764 -0.038455 0.000025 5 H 0.002195 0.000134 -0.000007 0.000267 0.000026 0.000003 6 H -0.023620 0.000124 0.000000 -0.000005 0.000512 -0.000007 7 H 0.469660 0.000323 -0.000005 0.000002 -0.003729 0.000264 8 C 0.000323 5.304073 0.389713 0.397119 0.441273 -0.040888 9 H -0.000005 0.389713 0.470918 -0.023615 -0.046103 -0.002138 10 H 0.000002 0.397119 -0.023615 0.469696 -0.051655 0.002194 11 C -0.003729 0.441273 -0.046103 -0.051655 5.272671 0.405896 12 H 0.000264 -0.040888 -0.002138 0.002194 0.405896 0.464169 13 H -0.000245 0.003066 -0.000058 -0.000016 -0.046108 -0.002139 14 H 0.000524 0.000589 -0.000016 0.001812 -0.051674 0.002194 15 C -0.011832 -0.106036 0.003065 0.000593 0.441303 -0.040885 16 C 0.397085 -0.016848 0.000123 0.000323 -0.036228 0.000132 13 14 15 16 1 C 0.000123 0.000323 -0.016860 -0.105985 2 H 0.000000 -0.000005 0.000124 0.003066 3 H -0.000005 0.000002 0.000321 0.000581 4 C 0.000513 -0.003767 -0.036352 0.441301 5 H -0.000007 0.000268 0.000130 -0.040927 6 H -0.000047 -0.000247 -0.006582 0.389706 7 H -0.000245 0.000524 -0.011832 0.397085 8 C 0.003066 0.000589 -0.106036 -0.016848 9 H -0.000058 -0.000016 0.003065 0.000123 10 H -0.000016 0.001812 0.000593 0.000323 11 C -0.046108 -0.051674 0.441303 -0.036228 12 H -0.002139 0.002194 -0.040885 0.000132 13 H 0.470921 -0.023615 0.389721 -0.006563 14 H -0.023615 0.469719 0.397130 -0.011899 15 C 0.389721 0.397130 5.304172 0.096349 16 C -0.006563 -0.011899 0.096349 5.304188 Mulliken atomic charges: 1 1 C -0.414407 2 H 0.214456 3 H 0.218593 4 C -0.248162 5 H 0.210765 6 H 0.214460 7 H 0.218626 8 C -0.414331 9 H 0.214464 10 H 0.218682 11 C -0.248295 12 H 0.210792 13 H 0.214460 14 H 0.218662 15 C -0.414361 16 C -0.414404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018642 4 C -0.037398 8 C 0.018815 11 C -0.037503 15 C 0.018761 16 C 0.018682 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0002 Z= -0.0003 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9757 YY= -35.6220 ZZ= -36.6090 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2401 YY= 3.1136 ZZ= 2.1265 XY= -0.0016 XZ= -1.9081 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0123 YYY= -0.0002 ZZZ= 0.0017 XYY= 0.0001 XXY= -0.0013 XXZ= 0.0186 XZZ= 0.0108 YZZ= 0.0015 YYZ= 0.0008 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9091 YYYY= -307.7720 ZZZZ= -87.0858 XXXY= -0.0132 XXXZ= -13.5820 YYYX= -0.0071 YYYZ= -0.0020 ZZZX= -2.5999 ZZZY= 0.0010 XXYY= -116.4151 XXZZ= -78.7535 YYZZ= -68.7568 XXYZ= 0.0034 YYXZ= -4.1318 ZZXY= 0.0025 N-N= 2.277204384208D+02 E-N=-9.937135451191D+02 KE= 2.311157205757D+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 -0.010983402 0.000005352 -0.002564590 2 1 0.000012303 0.000006567 -0.000001742 3 1 -0.000047742 -0.000048143 -0.000079948 4 6 0.000042776 0.000004673 0.000036172 5 1 -0.000011164 0.000009176 0.000027365 6 1 -0.000017589 -0.000009968 -0.000000326 7 1 0.000000400 0.000027230 -0.000059547 8 6 0.011024508 -0.000004611 0.002641194 9 1 0.000001992 0.000016025 -0.000003294 10 1 -0.000062685 0.000001026 -0.000021719 11 6 0.000079000 0.000053063 0.000011408 12 1 -0.000000792 -0.000003120 -0.000005935 13 1 0.000006431 -0.000019373 0.000002964 14 1 -0.000048120 -0.000009232 0.000005105 15 6 0.010980260 -0.000043879 0.002553911 16 6 -0.010976176 0.000015216 -0.002541017 ------------------------------------------------------------------- Cartesian Forces: Max 0.011024508 RMS 0.003258926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003357824 RMS 0.001070776 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069957 1.208278 0.253667 2 1 0 1.357637 2.129315 -0.218922 3 1 0 0.896424 1.275907 1.310551 4 6 0 1.439925 0.000058 -0.304925 5 1 0 1.802549 -0.000008 -1.318017 6 1 0 1.358565 -2.129019 -0.218245 7 1 0 0.895872 -1.275407 1.310352 8 6 0 -1.069967 1.207951 -0.253477 9 1 0 -1.358607 2.129112 0.218253 10 1 0 -0.893832 1.275013 -1.309830 11 6 0 -1.440749 -0.000238 0.304681 12 1 0 -1.805094 -0.000270 1.317106 13 1 0 -1.358151 -2.129334 0.217774 14 1 0 -0.893718 -1.274969 -1.309847 15 6 0 -1.070066 -1.208091 -0.253632 16 6 0 1.070625 -1.208048 0.253824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074435 0.000000 3 H 1.073169 1.811163 0.000000 4 C 1.381556 2.132581 2.129072 0.000000 5 H 2.113489 2.437206 3.059149 1.076036 0.000000 6 H 3.382831 4.258334 3.760893 2.132393 2.437070 7 H 2.704732 3.760856 2.551314 2.128831 3.058927 8 C 2.199198 2.596799 2.513463 2.785894 3.292986 9 H 2.597521 2.751200 2.646930 3.555048 4.109281 10 H 2.511065 2.643676 3.173549 2.842844 2.982652 11 C 2.786890 3.555294 2.846524 2.944470 3.626587 12 H 3.295058 4.110642 2.987787 3.627827 4.467546 13 H 4.127547 5.069743 4.227639 3.554821 4.108858 14 H 3.530880 4.224673 4.071617 2.842789 2.982524 15 C 3.267397 4.127132 3.533269 2.786091 3.293068 16 C 2.416325 3.382876 2.705005 1.381340 2.113234 6 7 8 9 10 6 H 0.000000 7 H 1.810897 0.000000 8 C 4.127272 3.532301 0.000000 9 H 5.070033 4.226832 1.074422 0.000000 10 H 4.225196 4.071000 1.073035 1.811226 0.000000 11 C 3.555464 2.845563 1.381571 2.132686 2.128856 12 H 4.110670 2.986844 2.113514 2.437437 3.059010 13 H 2.751483 2.646420 3.382690 4.258446 3.760152 14 H 2.644574 3.173023 2.704047 3.760184 2.549982 15 C 2.597616 2.513063 2.416041 3.382729 2.704148 16 C 1.074219 1.072999 3.267497 4.127841 3.531246 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132469 2.437458 0.000000 14 H 2.128587 3.058815 1.810873 0.000000 15 C 1.381314 2.113365 1.074199 1.072923 0.000000 16 C 2.787184 3.295308 2.597888 2.511611 2.200016 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069957 1.208282 0.253667 2 1 0 1.357637 2.129319 -0.218922 3 1 0 0.896424 1.275911 1.310551 4 6 0 1.439925 0.000062 -0.304925 5 1 0 1.802549 -0.000003 -1.318017 6 1 0 1.358565 -2.129014 -0.218245 7 1 0 0.895872 -1.275402 1.310352 8 6 0 -1.069967 1.207955 -0.253477 9 1 0 -1.358607 2.129117 0.218253 10 1 0 -0.893832 1.275017 -1.309830 11 6 0 -1.440749 -0.000233 0.304681 12 1 0 -1.805094 -0.000266 1.317106 13 1 0 -1.358151 -2.129330 0.217773 14 1 0 -0.893717 -1.274965 -1.309847 15 6 0 -1.070065 -1.208087 -0.253632 16 6 0 1.070626 -1.208043 0.253824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610891 3.6644534 2.3301465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7157335107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615201686 A.U. after 8 cycles Convg = 0.9090D-08 -V/T = 2.0022 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 -0.011008906 0.000016443 -0.002567086 2 1 -0.000034684 -0.000099154 0.000069635 3 1 -0.000021958 -0.000041445 -0.000194755 4 6 -0.000000087 -0.000062117 0.000129390 5 1 -0.000014905 0.000011446 0.000029165 6 1 -0.000018109 -0.000029376 -0.000022308 7 1 -0.000012639 0.000033805 -0.000071805 8 6 0.011049881 0.000006505 0.002644384 9 1 0.000049216 -0.000089805 -0.000074699 10 1 -0.000088803 0.000007770 0.000092598 11 6 0.000122255 -0.000013681 -0.000081980 12 1 0.000002978 -0.000000823 -0.000007747 13 1 0.000006925 -0.000038765 0.000024934 14 1 -0.000035074 -0.000002661 0.000017314 15 6 0.010850858 0.000121399 0.002569610 16 6 -0.010846949 0.000180458 -0.002556648 ------------------------------------------------------------------- Cartesian Forces: Max 0.011049881 RMS 0.003245533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003319449 RMS 0.001056242 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070355 1.208254 0.253763 2 1 0 1.357678 2.129235 -0.218660 3 1 0 0.896457 1.275918 1.310435 4 6 0 1.439925 0.000145 -0.304925 5 1 0 1.802549 0.000088 -1.318018 6 1 0 1.358524 -2.129098 -0.218508 7 1 0 0.895839 -1.275396 1.310468 8 6 0 -1.070365 1.207927 -0.253573 9 1 0 -1.358648 2.129033 0.217990 10 1 0 -0.893865 1.275024 -1.309714 11 6 0 -1.440749 -0.000150 0.304681 12 1 0 -1.805094 -0.000175 1.317106 13 1 0 -1.358110 -2.129413 0.218036 14 1 0 -0.893684 -1.274958 -1.309964 15 6 0 -1.069668 -1.208114 -0.253536 16 6 0 1.070228 -1.208071 0.253728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074218 0.000000 3 H 1.073022 1.810803 0.000000 4 C 1.381391 2.132424 2.128930 0.000000 5 H 2.113355 2.437164 3.059005 1.076036 0.000000 6 H 3.382898 4.258334 3.761025 2.132551 2.437112 7 H 2.704736 3.760723 2.551314 2.128974 3.059072 8 C 2.200016 2.597194 2.513788 2.786203 3.293259 9 H 2.597916 2.751198 2.647025 3.554942 4.109123 10 H 2.511390 2.643771 3.173395 2.842796 2.982647 11 C 2.787199 3.555188 2.846476 2.944470 3.626587 12 H 3.295331 4.110486 2.987782 3.627827 4.467546 13 H 4.127801 5.069743 4.227610 3.554927 4.109015 14 H 3.531151 4.224702 4.071617 2.842837 2.982529 15 C 3.267397 4.126879 3.532997 2.785783 3.292796 16 C 2.416325 3.382809 2.705001 1.381505 2.113369 6 7 8 9 10 6 H 0.000000 7 H 1.811257 0.000000 8 C 4.127526 3.532573 0.000000 9 H 5.070033 4.226861 1.074205 0.000000 10 H 4.225167 4.070999 1.072888 1.810866 0.000000 11 C 3.555570 2.845611 1.381406 2.132528 2.128714 12 H 4.110827 2.986849 2.113379 2.437396 3.058865 13 H 2.751486 2.646326 3.382758 4.258446 3.760284 14 H 2.644480 3.173177 2.704052 3.760052 2.549982 15 C 2.597221 2.512738 2.416041 3.382662 2.704144 16 C 1.074436 1.073146 3.267497 4.127588 3.530974 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 2.132627 2.437499 0.000000 14 H 2.128730 3.058959 1.811234 0.000000 15 C 1.381479 2.113500 1.074416 1.073069 0.000000 16 C 2.786876 3.295036 2.597493 2.511286 2.199198 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070355 -1.208250 0.253763 2 1 0 -1.357678 -2.129231 -0.218660 3 1 0 -0.896457 -1.275914 1.310435 4 6 0 -1.439925 -0.000141 -0.304925 5 1 0 -1.802549 -0.000084 -1.318018 6 1 0 -1.358525 2.129102 -0.218508 7 1 0 -0.895839 1.275400 1.310468 8 6 0 1.070365 -1.207922 -0.253573 9 1 0 1.358648 -2.129028 0.217990 10 1 0 0.893866 -1.275020 -1.309714 11 6 0 1.440749 0.000155 0.304681 12 1 0 1.805094 0.000180 1.317106 13 1 0 1.358110 2.129418 0.218036 14 1 0 0.893684 1.274963 -1.309964 15 6 0 1.069668 1.208119 -0.253536 16 6 0 -1.070228 1.208076 0.253728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610890 3.6644534 2.3301465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7157328846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615201641 A.U. after 12 cycles Convg = 0.8101D-08 -V/T = 2.0022 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 -0.010854176 -0.000159792 -0.002580218 2 1 0.000011759 0.000025951 -0.000023710 3 1 -0.000060784 -0.000054724 -0.000092198 4 6 -0.000000110 0.000071367 0.000129455 5 1 -0.000014945 0.000006892 0.000029157 6 1 -0.000064701 0.000095821 0.000071048 7 1 0.000026264 0.000020537 -0.000174211 8 6 0.010895248 -0.000169848 0.002656850 9 1 0.000002475 0.000035413 0.000018680 10 1 -0.000049652 -0.000005547 -0.000009507 11 6 0.000122259 0.000119608 -0.000082020 12 1 0.000002977 -0.000005416 -0.000007746 13 1 0.000053630 0.000086470 -0.000068419 14 1 -0.000074198 -0.000016007 0.000119427 15 6 0.011005495 -0.000054825 0.002557115 16 6 -0.011001540 0.000004100 -0.002543702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005495 RMS 0.003245581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003310423 RMS 0.001056330 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- -0.04174 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02608 Eigenvalues --- 0.02854 0.10577 0.12559 0.13774 0.14439 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32779 0.33017 Eigenvalues --- 0.33535 0.33755 0.33818 0.34933 0.35816 Eigenvalues --- 0.36469 0.36481 0.36637 0.43574 0.43869 Eigenvalues --- 0.45354 0.461561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.17371896D-02 EMin=-4.17371866D-02 RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of -7.50D-01 in eigenvector direction. Step.Grad= -1.08D-05. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.01677851 RMS(Int)= 0.00068841 Iteration 2 RMS(Cart)= 0.00059194 RMS(Int)= 0.00050069 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00050069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00064 0.00000 0.00210 0.00209 2.03213 R2 2.02770 0.00067 0.00000 0.00029 0.00028 2.02798 R3 2.61034 0.00116 0.00000 0.03285 0.03282 2.64316 R4 4.15740 -0.00336 0.00000 -0.11253 -0.11268 4.04471 R5 4.90923 -0.00116 0.00000 -0.06516 -0.06513 4.84410 R6 4.74582 -0.00128 0.00000 -0.02978 -0.02978 4.71605 R7 5.26712 -0.00166 0.00000 -0.04623 -0.04620 5.22091 R8 4.90787 -0.00115 0.00000 -0.06511 -0.06509 4.84278 R9 4.75035 -0.00133 0.00000 -0.02990 -0.02990 4.72046 R10 5.37918 -0.00037 0.00000 0.00970 0.00973 5.38891 R11 2.03341 -0.00003 0.00000 0.00001 0.00001 2.03342 R12 5.26523 -0.00165 0.00000 -0.04618 -0.04615 5.21908 R13 5.37222 -0.00030 0.00000 0.00977 0.00980 5.38202 R14 5.37221 -0.00030 0.00000 -0.00979 -0.00974 5.36247 R15 5.26502 -0.00164 0.00000 0.04587 0.04588 5.31090 R16 2.61025 0.00118 0.00000 -0.03277 -0.03281 2.57744 R17 4.90867 -0.00118 0.00000 0.06526 0.06530 4.97396 R18 2.03004 0.00065 0.00000 -0.00208 -0.00211 2.02794 R19 5.37745 -0.00036 0.00000 -0.00974 -0.00969 5.36776 R20 4.74898 -0.00130 0.00000 0.02982 0.02984 4.77882 R21 2.02766 0.00066 0.00000 -0.00023 -0.00025 2.02740 R22 2.03002 0.00065 0.00000 0.00211 0.00209 2.03211 R23 2.02744 0.00070 0.00000 0.00027 0.00026 2.02771 R24 2.61037 0.00118 0.00000 0.03285 0.03283 2.64320 R25 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R26 2.61020 0.00124 0.00000 -0.03278 -0.03281 2.57738 R27 5.26709 -0.00167 0.00000 0.04591 0.04592 5.31301 R28 2.03001 0.00065 0.00000 -0.00208 -0.00210 2.02790 R29 4.90918 -0.00116 0.00000 0.06525 0.06529 4.97447 R30 2.02751 0.00068 0.00000 -0.00022 -0.00024 2.02727 R31 4.74624 -0.00128 0.00000 0.02975 0.02977 4.77601 R32 4.15740 -0.00335 0.00000 0.11230 0.11207 4.26947 A1 2.00689 0.00005 0.00000 -0.00497 -0.00622 2.00067 A2 2.09481 -0.00052 0.00000 -0.01502 -0.01609 2.07872 A3 2.09066 -0.00039 0.00000 -0.01433 -0.01542 2.07524 A4 2.06120 -0.00003 0.00000 -0.00342 -0.00340 2.05780 A5 2.12908 -0.00006 0.00000 0.00012 0.00009 2.12917 A6 2.06108 -0.00001 0.00000 0.00333 0.00335 2.06443 A7 2.00721 0.00004 0.00000 -0.00492 -0.00617 2.00105 A8 2.09498 -0.00052 0.00000 -0.01503 -0.01610 2.07888 A9 2.09046 -0.00039 0.00000 -0.01431 -0.01540 2.07506 A10 2.06128 -0.00002 0.00000 -0.00343 -0.00341 2.05787 A11 2.12867 -0.00006 0.00000 0.00011 0.00008 2.12875 A12 2.06139 -0.00003 0.00000 0.00334 0.00336 2.06475 A13 2.09503 -0.00052 0.00000 0.01506 0.01398 2.10901 A14 2.09034 -0.00037 0.00000 0.01429 0.01317 2.10351 A15 2.00718 0.00003 0.00000 0.00486 0.00369 2.01087 A16 2.09484 -0.00052 0.00000 0.01503 0.01395 2.10879 A17 2.09060 -0.00038 0.00000 0.01429 0.01317 2.10377 A18 2.00708 0.00004 0.00000 0.00489 0.00372 2.01080 D1 -0.25107 -0.00104 0.00000 -0.04882 -0.04852 -0.29959 D2 -3.11904 -0.00061 0.00000 -0.04945 -0.04917 3.11498 D3 -2.92564 0.00104 0.00000 0.03547 0.03518 -2.89046 D4 0.48958 0.00147 0.00000 0.03484 0.03453 0.52411 D5 3.11959 0.00061 0.00000 -0.04920 -0.04940 3.07019 D6 -0.48859 -0.00148 0.00000 0.03487 0.03511 -0.45348 D7 0.25160 0.00104 0.00000 -0.04882 -0.04904 0.20257 D8 2.92661 -0.00104 0.00000 0.03525 0.03547 2.96208 D9 -0.25125 -0.00104 0.00000 -0.04881 -0.04851 -0.29976 D10 -3.11919 -0.00061 0.00000 -0.04942 -0.04913 3.11486 D11 -2.92662 0.00105 0.00000 0.03545 0.03516 -2.89146 D12 0.48863 0.00148 0.00000 0.03484 0.03453 0.52316 D13 3.11928 0.00060 0.00000 -0.04918 -0.04938 3.06990 D14 -0.48879 -0.00147 0.00000 0.03488 0.03512 -0.45368 D15 0.25136 0.00103 0.00000 -0.04877 -0.04899 0.20237 D16 2.92647 -0.00103 0.00000 0.03528 0.03551 2.96198 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.059358 0.001800 NO RMS Displacement 0.016789 0.001200 NO Predicted change in Energy=-1.879518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038940 1.211470 0.256748 2 1 0 1.352819 2.129933 -0.206176 3 1 0 0.898522 1.271208 1.319003 4 6 0 1.440129 -0.005135 -0.304756 5 1 0 1.802747 0.003074 -1.317823 6 1 0 1.363838 -2.126591 -0.230428 7 1 0 0.894402 -1.278984 1.300792 8 6 0 -1.038976 1.211153 -0.256525 9 1 0 -1.353781 2.129737 0.205504 10 1 0 -0.895959 1.270296 -1.318321 11 6 0 -1.440958 -0.005421 0.304522 12 1 0 -1.805263 0.002840 1.316933 13 1 0 -1.363418 -2.126910 0.229942 14 1 0 -0.892236 -1.278532 -1.300271 15 6 0 -1.101186 -1.203966 -0.250678 16 6 0 1.101753 -1.203923 0.250844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075357 0.000000 3 H 1.073160 1.808305 0.000000 4 C 1.398702 2.139125 2.135178 0.000000 5 H 2.126710 2.441664 3.062457 1.076041 0.000000 6 H 3.389033 4.256607 3.763283 2.124128 2.431161 7 H 2.704307 3.755238 2.550260 2.120918 3.053836 8 C 2.140370 2.562689 2.497958 2.761819 3.265149 9 H 2.563387 2.737730 2.655149 3.553023 4.099621 10 H 2.495624 2.651951 3.189928 2.848042 2.981420 11 C 2.762788 3.553271 2.851687 2.944806 3.626803 12 H 3.267150 4.100960 2.986506 3.628017 4.467626 13 H 4.113006 5.068417 4.224882 3.556361 4.117889 14 H 3.514806 4.225511 4.070453 2.837695 2.984252 15 C 3.266795 4.139928 3.548129 2.810410 3.320930 16 C 2.416217 3.374388 2.703432 1.363922 2.099751 6 7 8 9 10 6 H 0.000000 7 H 1.812028 0.000000 8 C 4.112752 3.516243 0.000000 9 H 5.068709 4.227689 1.075346 0.000000 10 H 4.222444 4.069886 1.073016 1.808392 0.000000 11 C 3.557023 2.840496 1.398719 2.139229 2.134970 12 H 4.119709 2.988565 2.126732 2.441885 3.062327 13 H 2.765839 2.638834 3.388890 4.256728 3.762531 14 H 2.636975 3.155567 2.703603 3.754554 2.548894 15 C 2.632108 2.528845 2.415927 3.374238 2.702582 16 C 1.073139 1.072856 3.266916 4.140651 3.546110 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 2.124215 2.431586 0.000000 14 H 2.120677 3.053734 1.811991 0.000000 15 C 1.363892 2.099883 1.073120 1.072785 0.000000 16 C 2.811525 3.323187 2.632377 2.527354 2.259307 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038877 1.211066 0.256746 2 1 0 1.352706 2.129546 -0.206178 3 1 0 0.898455 1.270798 1.319001 4 6 0 1.440132 -0.005517 -0.304758 5 1 0 1.802750 0.002713 -1.317825 6 1 0 1.363956 -2.126976 -0.230430 7 1 0 0.894473 -1.279395 1.300790 8 6 0 -1.039039 1.210637 -0.256527 9 1 0 -1.353894 2.129204 0.205502 10 1 0 -0.896026 1.269788 -1.318323 11 6 0 -1.440955 -0.005958 0.304520 12 1 0 -1.805261 0.002282 1.316931 13 1 0 -1.363300 -2.127443 0.229940 14 1 0 -0.892164 -1.279040 -1.300273 15 6 0 -1.101118 -1.204485 -0.250679 16 6 0 1.101821 -1.204323 0.250842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5644230 3.6626891 2.3301473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7580226504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616936837 A.U. after 13 cycles Convg = 0.4223D-08 -V/T = 2.0021 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 -0.025346384 0.002735350 -0.006116722 2 1 -0.000060885 -0.000170620 0.000579423 3 1 0.000572295 0.000185047 0.000619457 4 6 0.000339979 -0.004065622 -0.000814889 5 1 0.000014955 0.000410392 0.000024078 6 1 0.000370221 -0.000344313 -0.000538938 7 1 -0.000823670 0.000264948 -0.000656144 8 6 0.025386817 0.002728272 0.006211825 9 1 0.000079164 -0.000161490 -0.000588996 10 1 -0.000688425 0.000234407 -0.000731653 11 6 -0.000218690 -0.004011221 0.000860005 12 1 -0.000025300 0.000397074 -0.000001694 13 1 -0.000383583 -0.000352507 0.000544240 14 1 0.000780388 0.000230500 0.000609198 15 6 -0.001962864 0.000927808 -0.000981376 16 6 0.001965983 0.000991975 0.000982185 ------------------------------------------------------------------- Cartesian Forces: Max 0.025386817 RMS 0.005457686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008324126 RMS 0.001924293 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.75D-03 DEPred=-1.88D-03 R= 9.32D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9975D-01 Trust test= 9.32D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.03852 -0.00018 0.01621 0.01708 0.01739 Eigenvalues --- 0.01857 0.02061 0.02095 0.02166 0.02211 Eigenvalues --- 0.02379 0.02395 0.02454 0.02484 0.02732 Eigenvalues --- 0.02879 0.10570 0.12542 0.13773 0.14430 Eigenvalues --- 0.15082 0.15166 0.15220 0.15402 0.15673 Eigenvalues --- 0.15749 0.15996 0.18771 0.32674 0.33041 Eigenvalues --- 0.33355 0.33810 0.33865 0.34729 0.35830 Eigenvalues --- 0.36469 0.36481 0.36641 0.43443 0.43853 Eigenvalues --- 0.45357 0.461561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.19671680D-02 EMin=-3.85196532D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02550055 RMS(Int)= 0.00417616 Iteration 2 RMS(Cart)= 0.00176149 RMS(Int)= 0.00156107 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00156104 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00156104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03213 0.00160 0.00000 0.00813 0.00797 2.04010 R2 2.02798 0.00185 0.00000 0.00672 0.00668 2.03466 R3 2.64316 0.00458 0.00000 0.05898 0.05887 2.70204 R4 4.04471 -0.00832 0.00000 -0.25101 -0.25186 3.79286 R5 4.84410 -0.00354 0.00000 -0.14690 -0.14664 4.69746 R6 4.71605 -0.00261 0.00000 -0.10305 -0.10321 4.61283 R7 5.22091 -0.00287 0.00000 -0.09729 -0.09759 5.12332 R8 4.84278 -0.00353 0.00000 -0.14660 -0.14634 4.69644 R9 4.72046 -0.00268 0.00000 -0.10385 -0.10401 4.61645 R10 5.38891 0.00038 0.00000 0.00303 0.00342 5.39233 R11 2.03342 -0.00001 0.00000 -0.00079 -0.00079 2.03263 R12 5.21908 -0.00286 0.00000 -0.09714 -0.09745 5.12164 R13 5.38202 0.00045 0.00000 0.00381 0.00420 5.38622 R14 5.36247 -0.00088 0.00000 -0.03379 -0.03338 5.32908 R15 5.31090 -0.00032 0.00000 0.02954 0.03004 5.34094 R16 2.57744 -0.00022 0.00000 -0.04969 -0.05010 2.52734 R17 4.97396 0.00117 0.00000 0.04433 0.04398 5.01794 R18 2.02794 0.00001 0.00000 -0.00514 -0.00496 2.02298 R19 5.36776 -0.00094 0.00000 -0.03429 -0.03388 5.33388 R20 4.77882 -0.00032 0.00000 -0.00339 -0.00346 4.77537 R21 2.02740 -0.00016 0.00000 -0.00447 -0.00452 2.02289 R22 2.03211 0.00161 0.00000 0.00815 0.00799 2.04010 R23 2.02771 0.00189 0.00000 0.00672 0.00669 2.03440 R24 2.64320 0.00459 0.00000 0.05901 0.05890 2.70209 R25 2.03333 0.00001 0.00000 -0.00077 -0.00077 2.03256 R26 2.57738 -0.00016 0.00000 -0.04963 -0.05004 2.52734 R27 5.31301 -0.00035 0.00000 0.02929 0.02978 5.34280 R28 2.02790 0.00001 0.00000 -0.00513 -0.00495 2.02295 R29 4.97447 0.00120 0.00000 0.04435 0.04400 5.01847 R30 2.02727 -0.00014 0.00000 -0.00445 -0.00450 2.02277 R31 4.77601 -0.00030 0.00000 -0.00324 -0.00331 4.77270 R32 4.26947 0.00065 0.00000 0.08574 0.08540 4.35488 A1 2.00067 0.00003 0.00000 -0.01189 -0.01727 1.98340 A2 2.07872 -0.00112 0.00000 -0.03533 -0.03932 2.03940 A3 2.07524 -0.00142 0.00000 -0.03495 -0.03929 2.03595 A4 2.05780 -0.00060 0.00000 -0.00670 -0.00668 2.05111 A5 2.12917 0.00011 0.00000 -0.01125 -0.01158 2.11759 A6 2.06443 0.00044 0.00000 0.01015 0.01004 2.07446 A7 2.00105 0.00001 0.00000 -0.01187 -0.01725 1.98379 A8 2.07888 -0.00111 0.00000 -0.03532 -0.03932 2.03956 A9 2.07506 -0.00141 0.00000 -0.03494 -0.03929 2.03578 A10 2.05787 -0.00058 0.00000 -0.00666 -0.00665 2.05122 A11 2.12875 0.00012 0.00000 -0.01126 -0.01159 2.11717 A12 2.06475 0.00042 0.00000 0.01012 0.01000 2.07475 A13 2.10901 -0.00020 0.00000 0.00922 0.00830 2.11730 A14 2.10351 0.00035 0.00000 0.01472 0.01370 2.11721 A15 2.01087 0.00005 0.00000 0.00108 0.00028 2.01115 A16 2.10879 -0.00020 0.00000 0.00922 0.00831 2.11709 A17 2.10377 0.00034 0.00000 0.01469 0.01367 2.11744 A18 2.01080 0.00006 0.00000 0.00110 0.00030 2.01110 D1 -0.29959 -0.00276 0.00000 -0.09650 -0.09457 -0.39416 D2 3.11498 -0.00263 0.00000 -0.06538 -0.06391 3.05107 D3 -2.89046 0.00216 0.00000 0.06842 0.06689 -2.82357 D4 0.52411 0.00229 0.00000 0.09954 0.09755 0.62167 D5 3.07019 -0.00092 0.00000 -0.07684 -0.07661 2.99358 D6 -0.45348 -0.00033 0.00000 0.00014 0.00060 -0.45288 D7 0.20257 -0.00064 0.00000 -0.04307 -0.04299 0.15958 D8 2.96208 -0.00004 0.00000 0.03392 0.03422 2.99630 D9 -0.29976 -0.00276 0.00000 -0.09651 -0.09458 -0.39434 D10 3.11486 -0.00262 0.00000 -0.06536 -0.06389 3.05097 D11 -2.89146 0.00217 0.00000 0.06856 0.06703 -2.82443 D12 0.52316 0.00231 0.00000 0.09971 0.09772 0.62088 D13 3.06990 -0.00093 0.00000 -0.07678 -0.07654 2.99336 D14 -0.45368 -0.00032 0.00000 0.00024 0.00070 -0.45298 D15 0.20237 -0.00064 0.00000 -0.04298 -0.04290 0.15947 D16 2.96198 -0.00003 0.00000 0.03404 0.03434 2.99632 Item Value Threshold Converged? Maximum Force 0.008324 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.126921 0.001800 NO RMS Displacement 0.026536 0.001200 NO Predicted change in Energy=-1.092684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971780 1.214152 0.250569 2 1 0 1.339990 2.124487 -0.197980 3 1 0 0.895962 1.261489 1.323549 4 6 0 1.442649 -0.016124 -0.305479 5 1 0 1.808409 0.003334 -1.316818 6 1 0 1.363985 -2.116665 -0.243554 7 1 0 0.885436 -1.275808 1.283760 8 6 0 -0.971813 1.213836 -0.250301 9 1 0 -1.340777 2.124307 0.197344 10 1 0 -0.893753 1.260543 -1.323008 11 6 0 -1.443385 -0.016415 0.305286 12 1 0 -1.810609 0.003069 1.316055 13 1 0 -1.363596 -2.117019 0.243070 14 1 0 -0.883430 -1.275418 -1.283286 15 6 0 -1.125868 -1.193806 -0.243897 16 6 0 1.126393 -1.193714 0.244002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079576 0.000000 3 H 1.076696 1.804709 0.000000 4 C 1.429856 2.145766 2.141237 0.000000 5 H 2.150054 2.443461 3.063830 1.075624 0.000000 6 H 3.390034 4.241465 3.753237 2.102925 2.417397 7 H 2.697191 3.736867 2.537631 2.103086 3.041561 8 C 2.007093 2.485247 2.442919 2.710253 3.214406 9 H 2.485787 2.709759 2.648734 3.547075 4.087614 10 H 2.441006 2.646071 3.194894 2.850266 2.980318 11 C 2.711146 3.547381 2.853497 2.949953 3.633976 12 H 3.216158 4.088886 2.984829 3.635028 4.475412 13 H 4.068260 5.049185 4.205633 3.548193 4.121985 14 H 3.463015 4.204859 4.049410 2.820030 2.980324 15 C 3.231546 4.134444 3.545865 2.826306 3.345786 16 C 2.412834 3.354314 2.691940 1.337409 2.081882 6 7 8 9 10 6 H 0.000000 7 H 1.807966 0.000000 8 C 4.067952 3.464252 0.000000 9 H 5.049354 4.206793 1.079573 0.000000 10 H 4.203348 4.048930 1.076558 1.804824 0.000000 11 C 3.548747 2.822568 1.429886 2.145896 2.141042 12 H 4.123554 2.984163 2.150117 2.443749 3.063743 13 H 2.770649 2.617024 3.389911 4.241634 3.752503 14 H 2.615266 3.117470 2.696526 3.736249 2.536293 15 C 2.655379 2.527015 2.412574 3.354214 2.691131 16 C 1.070515 1.070465 3.231578 4.135017 3.543993 11 12 13 14 15 11 C 0.000000 12 H 1.075587 0.000000 13 H 2.103040 2.417828 0.000000 14 H 2.102903 3.041507 1.807931 0.000000 15 C 1.337412 2.082026 1.070502 1.070404 0.000000 16 C 2.827286 3.347770 2.655661 2.525604 2.304501 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970055 1.213243 0.257350 2 1 0 1.341453 2.123545 -0.188628 3 1 0 0.886704 1.260615 1.329769 4 6 0 1.444755 -0.017074 -0.295342 5 1 0 1.817612 0.002336 -1.304087 6 1 0 1.365550 -2.117609 -0.233910 7 1 0 0.876328 -1.276683 1.289981 8 6 0 -0.969971 1.213011 -0.257161 9 1 0 -1.342025 2.123514 0.187855 10 1 0 -0.884376 1.259683 -1.329295 11 6 0 -1.445498 -0.017199 0.295135 12 1 0 -1.819812 0.002333 1.303299 13 1 0 -1.365381 -2.117809 0.233542 14 1 0 -0.874462 -1.276277 -1.289428 15 6 0 -1.124191 -1.194623 -0.251770 16 6 0 1.124586 -1.194631 0.251939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984122 3.7173721 2.3568188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7331772432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.626696030 A.U. after 11 cycles Convg = 0.7220D-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 -0.038916729 0.005982561 -0.009687065 2 1 -0.001414621 -0.000881366 0.002255133 3 1 0.000520224 0.001074281 -0.000386961 4 6 -0.002613748 0.001081280 -0.005363042 5 1 0.000462904 0.000664082 -0.000156101 6 1 0.001303212 -0.002464417 -0.001250375 7 1 -0.003075858 0.000384766 0.000240294 8 6 0.038947884 0.005990764 0.009782651 9 1 0.001433829 -0.000879703 -0.002267755 10 1 -0.000636591 0.001122521 0.000281073 11 6 0.002730939 0.001113623 0.005393778 12 1 -0.000469492 0.000653401 0.000170913 13 1 -0.001315296 -0.002469292 0.001255214 14 1 0.003037563 0.000357077 -0.000275067 15 6 -0.018600100 -0.005882712 -0.007154719 16 6 0.018605880 -0.005846867 0.007162027 ------------------------------------------------------------------- Cartesian Forces: Max 0.038947884 RMS 0.009452720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013816207 RMS 0.003735264 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.76D-03 DEPred=-1.09D-02 R= 8.93D-01 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5122D+00 Trust test= 8.93D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.03323 0.00019 0.01616 0.01710 0.01740 Eigenvalues --- 0.01844 0.02059 0.02087 0.02169 0.02182 Eigenvalues --- 0.02372 0.02376 0.02465 0.02534 0.03108 Eigenvalues --- 0.03128 0.10220 0.12485 0.13694 0.14315 Eigenvalues --- 0.14855 0.14930 0.15229 0.15374 0.15600 Eigenvalues --- 0.15706 0.15954 0.18525 0.32205 0.32902 Eigenvalues --- 0.33015 0.33506 0.33902 0.34662 0.35857 Eigenvalues --- 0.36439 0.36479 0.36485 0.40096 0.43751 Eigenvalues --- 0.45444 0.460851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.60672323D-02 EMin=-3.32298044D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.04675403 RMS(Int)= 0.01291697 Iteration 2 RMS(Cart)= 0.00669206 RMS(Int)= 0.00358944 Iteration 3 RMS(Cart)= 0.00006732 RMS(Int)= 0.00358886 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00358886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04010 0.00189 0.00000 0.01554 0.01620 2.05631 R2 2.03466 0.00216 0.00000 0.01612 0.01635 2.05101 R3 2.70204 0.00855 0.00000 0.13158 0.13055 2.83259 R4 3.79286 -0.01382 0.00000 -0.35364 -0.35448 3.43838 R5 4.69746 -0.00657 0.00000 -0.20127 -0.20225 4.49521 R6 4.61283 -0.00489 0.00000 -0.12583 -0.12600 4.48683 R7 5.12332 -0.00514 0.00000 -0.15569 -0.15312 4.97021 R8 4.69644 -0.00656 0.00000 -0.20110 -0.20208 4.49436 R9 4.61645 -0.00495 0.00000 -0.12682 -0.12698 4.48947 R10 5.39233 0.00121 0.00000 0.01545 0.01515 5.40747 R11 2.03263 0.00032 0.00000 0.00238 0.00238 2.03502 R12 5.12164 -0.00512 0.00000 -0.15529 -0.15272 4.96891 R13 5.38622 0.00129 0.00000 0.01670 0.01639 5.40261 R14 5.32908 -0.00031 0.00000 -0.05741 -0.05479 5.27429 R15 5.34094 0.00193 0.00000 0.08020 0.07851 5.41946 R16 2.52734 0.00739 0.00000 -0.02950 -0.03020 2.49714 R17 5.01794 0.00359 0.00000 0.18203 0.18227 5.20020 R18 2.02298 0.00116 0.00000 -0.00128 -0.00139 2.02159 R19 5.33388 -0.00036 0.00000 -0.05798 -0.05537 5.27851 R20 4.77537 0.00107 0.00000 0.07678 0.07624 4.85161 R21 2.02289 0.00052 0.00000 -0.00012 -0.00027 2.02262 R22 2.04010 0.00189 0.00000 0.01551 0.01617 2.05627 R23 2.03440 0.00219 0.00000 0.01619 0.01642 2.05082 R24 2.70209 0.00856 0.00000 0.13161 0.13058 2.83267 R25 2.03256 0.00033 0.00000 0.00241 0.00241 2.03497 R26 2.52734 0.00741 0.00000 -0.02955 -0.03025 2.49710 R27 5.34280 0.00190 0.00000 0.07997 0.07828 5.42108 R28 2.02295 0.00116 0.00000 -0.00127 -0.00137 2.02158 R29 5.01847 0.00361 0.00000 0.18210 0.18233 5.20080 R30 2.02277 0.00054 0.00000 -0.00007 -0.00022 2.02255 R31 4.77270 0.00108 0.00000 0.07689 0.07637 4.84907 R32 4.35488 0.00376 0.00000 0.27270 0.27075 4.62562 A1 1.98340 -0.00124 0.00000 -0.03833 -0.04808 1.93532 A2 2.03940 -0.00131 0.00000 -0.04550 -0.05222 1.98718 A3 2.03595 -0.00232 0.00000 -0.05754 -0.06375 1.97220 A4 2.05111 -0.00169 0.00000 -0.02814 -0.02795 2.02316 A5 2.11759 0.00256 0.00000 0.03302 0.03192 2.14951 A6 2.07446 -0.00033 0.00000 0.00661 0.00677 2.08124 A7 1.98379 -0.00126 0.00000 -0.03837 -0.04813 1.93567 A8 2.03956 -0.00130 0.00000 -0.04546 -0.05219 1.98737 A9 2.03578 -0.00231 0.00000 -0.05753 -0.06376 1.97202 A10 2.05122 -0.00168 0.00000 -0.02813 -0.02794 2.02328 A11 2.11717 0.00257 0.00000 0.03313 0.03203 2.14920 A12 2.07475 -0.00035 0.00000 0.00648 0.00664 2.08139 A13 2.11730 0.00094 0.00000 0.03214 0.02529 2.14259 A14 2.11721 0.00048 0.00000 0.03415 0.02500 2.14221 A15 2.01115 -0.00011 0.00000 -0.00789 -0.01481 1.99634 A16 2.11709 0.00095 0.00000 0.03216 0.02531 2.14241 A17 2.11744 0.00047 0.00000 0.03410 0.02495 2.14239 A18 2.01110 -0.00010 0.00000 -0.00784 -0.01476 1.99634 D1 -0.39416 -0.00337 0.00000 -0.10308 -0.10005 -0.49421 D2 3.05107 -0.00527 0.00000 -0.14623 -0.14353 2.90754 D3 -2.82357 0.00373 0.00000 0.10395 0.10100 -2.72257 D4 0.62167 0.00183 0.00000 0.06080 0.05752 0.67919 D5 2.99358 -0.00122 0.00000 -0.09512 -0.09485 2.89873 D6 -0.45288 0.00398 0.00000 0.13488 0.13729 -0.31560 D7 0.15958 -0.00293 0.00000 -0.13306 -0.13407 0.02551 D8 2.99630 0.00227 0.00000 0.09695 0.09807 3.09437 D9 -0.39434 -0.00337 0.00000 -0.10311 -0.10007 -0.49442 D10 3.05097 -0.00527 0.00000 -0.14620 -0.14349 2.90748 D11 -2.82443 0.00374 0.00000 0.10411 0.10117 -2.72326 D12 0.62088 0.00185 0.00000 0.06102 0.05775 0.67863 D13 2.99336 -0.00123 0.00000 -0.09504 -0.09477 2.89859 D14 -0.45298 0.00398 0.00000 0.13496 0.13737 -0.31561 D15 0.15947 -0.00293 0.00000 -0.13294 -0.13395 0.02552 D16 2.99632 0.00228 0.00000 0.09706 0.09819 3.09451 Item Value Threshold Converged? Maximum Force 0.013816 0.000450 NO RMS Force 0.003735 0.000300 NO Maximum Displacement 0.180957 0.001800 NO RMS Displacement 0.049163 0.001200 NO Predicted change in Energy=-3.303972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876022 1.251578 0.245471 2 1 0 1.328484 2.141750 -0.186899 3 1 0 0.902128 1.291972 1.329751 4 6 0 1.417705 -0.032685 -0.305960 5 1 0 1.789548 0.008364 -1.315776 6 1 0 1.394764 -2.134135 -0.246727 7 1 0 0.869041 -1.316391 1.266644 8 6 0 -0.876090 1.251347 -0.245164 9 1 0 -1.329162 2.141621 0.186310 10 1 0 -0.900386 1.291151 -1.329411 11 6 0 -1.418294 -0.032949 0.305797 12 1 0 -1.791335 0.008049 1.315149 13 1 0 -1.394412 -2.134458 0.246288 14 1 0 -0.867170 -1.316113 -1.266186 15 6 0 -1.197058 -1.209485 -0.253605 16 6 0 1.197585 -1.209367 0.253629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088151 0.000000 3 H 1.085347 1.790008 0.000000 4 C 1.498942 2.179519 2.167045 0.000000 5 H 2.194904 2.457291 3.071478 1.076885 0.000000 6 H 3.460406 4.276817 3.803444 2.102410 2.426731 7 H 2.763569 3.779235 2.609336 2.102860 3.044866 8 C 1.819510 2.378310 2.375724 2.629434 3.129990 9 H 2.378762 2.683722 2.647265 3.537684 4.066127 10 H 2.374330 2.645131 3.212507 2.858940 2.980180 11 C 2.630120 3.537917 2.861512 2.901230 3.594642 12 H 3.131352 4.067198 2.983858 3.595496 4.443477 13 H 4.076777 5.088003 4.264787 3.553932 4.143589 14 H 3.452081 4.235868 4.083064 2.791035 2.968981 15 C 3.256311 4.196854 3.629171 2.867853 3.395758 16 C 2.481878 3.382482 2.738983 1.321429 2.072757 6 7 8 9 10 6 H 0.000000 7 H 1.798717 0.000000 8 C 4.076551 3.453161 0.000000 9 H 5.088161 4.237577 1.088132 0.000000 10 H 4.262922 4.082848 1.085249 1.790127 0.000000 11 C 3.554372 2.793269 1.498986 2.179673 2.166881 12 H 4.144833 2.972220 2.195003 2.457643 3.071455 13 H 2.832414 2.614112 3.460326 4.276997 3.802852 14 H 2.612432 3.070775 2.763045 3.778770 2.608242 15 C 2.751830 2.567362 2.481689 3.382437 2.738348 16 C 1.069781 1.070325 3.256383 4.197392 3.627683 11 12 13 14 15 11 C 0.000000 12 H 1.076862 0.000000 13 H 2.102488 2.427005 0.000000 14 H 2.102708 3.044795 1.798680 0.000000 15 C 1.321406 2.072810 1.069775 1.070288 0.000000 16 C 2.868711 3.397436 2.752144 2.566018 2.447774 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874592 1.249675 0.249925 2 1 0 1.329176 2.139880 -0.180144 3 1 0 0.895110 1.290114 1.334324 4 6 0 1.419249 -0.034549 -0.298658 5 1 0 1.796283 0.006502 -1.306548 6 1 0 1.396237 -2.136000 -0.239460 7 1 0 0.862638 -1.318255 1.271151 8 6 0 -0.874970 1.249230 -0.249725 9 1 0 -1.330356 2.139471 0.179375 10 1 0 -0.893688 1.288989 -1.334084 11 6 0 -1.419861 -0.035104 0.298488 12 1 0 -1.798099 0.005892 1.305904 13 1 0 -1.395441 -2.136613 0.239186 14 1 0 -0.860509 -1.318269 -1.270585 15 6 0 -1.195617 -1.211637 -0.259721 16 6 0 1.196382 -1.211234 0.259837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446521 3.7745883 2.3377168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8296698446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.647945184 A.U. after 12 cycles Convg = 0.5017D-08 -V/T = 2.0025 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 -0.036646450 -0.009373239 -0.016662846 2 1 -0.003695205 -0.004809521 0.002322859 3 1 -0.003687349 0.000823183 -0.004206644 4 6 -0.000418798 0.012097079 -0.002318782 5 1 0.000005763 0.000202663 0.000494095 6 1 0.006185459 -0.001481361 -0.002545342 7 1 -0.001119159 0.002393597 0.000659576 8 6 0.036687294 -0.009388281 0.016701234 9 1 0.003710461 -0.004801757 -0.002321137 10 1 0.003575086 0.000865323 0.004143715 11 6 0.000512433 0.012146595 0.002365793 12 1 -0.000013755 0.000202550 -0.000486504 13 1 -0.006195821 -0.001484282 0.002546753 14 1 0.001086022 0.002373843 -0.000680132 15 6 -0.018403194 0.000092218 -0.007897957 16 6 0.018417213 0.000141391 0.007885320 ------------------------------------------------------------------- Cartesian Forces: Max 0.036687294 RMS 0.009984965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010933705 RMS 0.004051389 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.12D-02 DEPred=-3.30D-02 R= 6.43D-01 SS= 1.41D+00 RLast= 8.47D-01 DXNew= 1.4270D+00 2.5411D+00 Trust test= 6.43D-01 RLast= 8.47D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00332 0.01615 0.01719 0.01741 Eigenvalues --- 0.01854 0.02046 0.02097 0.02143 0.02304 Eigenvalues --- 0.02350 0.02416 0.02561 0.03278 0.03838 Eigenvalues --- 0.03916 0.10163 0.12338 0.13496 0.14140 Eigenvalues --- 0.14728 0.15091 0.15272 0.15654 0.15698 Eigenvalues --- 0.15970 0.16121 0.20627 0.31297 0.32469 Eigenvalues --- 0.32490 0.33403 0.34316 0.34996 0.36065 Eigenvalues --- 0.36475 0.36482 0.36656 0.42104 0.45416 Eigenvalues --- 0.46236 0.634921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.29004697D-02 EMin= 3.64333675D-04 Quartic linear search produced a step of 0.77401. Iteration 1 RMS(Cart)= 0.05407947 RMS(Int)= 0.05798225 Iteration 2 RMS(Cart)= 0.03926051 RMS(Int)= 0.00856484 Iteration 3 RMS(Cart)= 0.00091383 RMS(Int)= 0.00832741 Iteration 4 RMS(Cart)= 0.00002761 RMS(Int)= 0.00832739 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00832739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 -0.00214 0.01254 0.00286 0.01676 2.07307 R2 2.05101 0.00304 0.01265 0.00829 0.02234 2.07335 R3 2.83259 -0.00852 0.10105 0.03091 0.13093 2.96352 R4 3.43838 -0.01093 -0.27437 -0.33595 -0.60803 2.83034 R5 4.49521 -0.00626 -0.15654 -0.21189 -0.37016 4.12505 R6 4.48683 -0.00908 -0.09753 -0.26189 -0.36123 4.12560 R7 4.97021 -0.00491 -0.11851 -0.10465 -0.22147 4.74874 R8 4.49436 -0.00624 -0.15641 -0.21115 -0.36931 4.12505 R9 4.48947 -0.00913 -0.09828 -0.26348 -0.36345 4.12602 R10 5.40747 -0.00274 0.01172 -0.06679 -0.05524 5.35224 R11 2.03502 -0.00045 0.00184 -0.00220 -0.00035 2.03466 R12 4.96891 -0.00490 -0.11821 -0.10435 -0.22093 4.74798 R13 5.40261 -0.00267 0.01269 -0.06474 -0.05216 5.35045 R14 5.27429 -0.00332 -0.04241 -0.03745 -0.07498 5.19931 R15 5.41946 0.00451 0.06077 0.00908 0.06969 5.48915 R16 2.49714 0.00016 -0.02337 -0.01716 -0.04307 2.45407 R17 5.20020 0.00723 0.14108 0.03138 0.17043 5.37064 R18 2.02159 0.00026 -0.00107 0.00139 0.00127 2.02286 R19 5.27851 -0.00336 -0.04286 -0.03878 -0.07676 5.20175 R20 4.85161 0.00318 0.05901 -0.08071 -0.02247 4.82914 R21 2.02262 0.00012 -0.00021 0.00092 0.00067 2.02329 R22 2.05627 -0.00212 0.01252 0.00289 0.01676 2.07303 R23 2.05082 0.00304 0.01271 0.00831 0.02249 2.07332 R24 2.83267 -0.00852 0.10107 0.03094 0.13097 2.96364 R25 2.03497 -0.00044 0.00186 -0.00217 -0.00031 2.03467 R26 2.49710 0.00021 -0.02341 -0.01705 -0.04300 2.45410 R27 5.42108 0.00450 0.06059 0.00840 0.06884 5.48991 R28 2.02158 0.00026 -0.00106 0.00141 0.00130 2.02288 R29 5.20080 0.00724 0.14112 0.03131 0.17040 5.37120 R30 2.02255 0.00012 -0.00017 0.00093 0.00071 2.02326 R31 4.84907 0.00320 0.05911 -0.08003 -0.02166 4.82741 R32 4.62562 0.00636 0.20956 -0.05915 0.14865 4.77427 A1 1.93532 -0.00185 -0.03721 -0.03629 -0.10504 1.83028 A2 1.98718 -0.00363 -0.04042 -0.06246 -0.11663 1.87055 A3 1.97220 -0.00153 -0.04934 -0.04228 -0.10540 1.86680 A4 2.02316 0.00211 -0.02164 0.00492 -0.01620 2.00696 A5 2.14951 -0.00478 0.02470 -0.04136 -0.01820 2.13130 A6 2.08124 0.00225 0.00524 0.01742 0.02235 2.10359 A7 1.93567 -0.00186 -0.03725 -0.03641 -0.10527 1.83040 A8 1.98737 -0.00363 -0.04040 -0.06252 -0.11667 1.87070 A9 1.97202 -0.00153 -0.04935 -0.04239 -0.10564 1.86638 A10 2.02328 0.00212 -0.02163 0.00498 -0.01612 2.00716 A11 2.14920 -0.00479 0.02479 -0.04139 -0.01816 2.13104 A12 2.08139 0.00225 0.00514 0.01739 0.02222 2.10361 A13 2.14259 -0.00247 0.01957 -0.01152 0.00228 2.14487 A14 2.14221 0.00031 0.01935 -0.00800 0.00134 2.14355 A15 1.99634 0.00227 -0.01147 0.01490 -0.00185 1.99448 A16 2.14241 -0.00247 0.01959 -0.01146 0.00236 2.14477 A17 2.14239 0.00030 0.01931 -0.00804 0.00125 2.14364 A18 1.99634 0.00227 -0.01143 0.01487 -0.00184 1.99449 D1 -0.49421 -0.00310 -0.07744 -0.08215 -0.14551 -0.63972 D2 2.90754 -0.00170 -0.11109 -0.00248 -0.10186 2.80569 D3 -2.72257 0.00403 0.07818 0.06105 0.12763 -2.59494 D4 0.67919 0.00543 0.04452 0.14072 0.17128 0.85047 D5 2.89873 -0.00198 -0.07342 -0.02882 -0.09961 2.79911 D6 -0.31560 -0.00002 0.10626 -0.11018 0.00006 -0.31554 D7 0.02551 -0.00047 -0.10377 0.05551 -0.04775 -0.02225 D8 3.09437 0.00149 0.07591 -0.02585 0.05192 -3.13689 D9 -0.49442 -0.00310 -0.07746 -0.08204 -0.14538 -0.63980 D10 2.90748 -0.00170 -0.11107 -0.00242 -0.10172 2.80576 D11 -2.72326 0.00405 0.07831 0.06153 0.12823 -2.59503 D12 0.67863 0.00545 0.04470 0.14116 0.17189 0.85052 D13 2.89859 -0.00199 -0.07335 -0.02863 -0.09935 2.79924 D14 -0.31561 -0.00001 0.10633 -0.10995 0.00039 -0.31522 D15 0.02552 -0.00047 -0.10368 0.05564 -0.04752 -0.02200 D16 3.09451 0.00150 0.07600 -0.02567 0.05222 -3.13645 Item Value Threshold Converged? Maximum Force 0.010934 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.292462 0.001800 NO RMS Displacement 0.065117 0.001200 NO Predicted change in Energy=-2.708123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721325 1.257307 0.201316 2 1 0 1.287817 2.110456 -0.191971 3 1 0 0.875957 1.293108 1.286943 4 6 0 1.424540 -0.044575 -0.318236 5 1 0 1.821590 0.020520 -1.316931 6 1 0 1.447596 -2.127060 -0.249956 7 1 0 0.843435 -1.308060 1.232899 8 6 0 -0.721325 1.257094 -0.201210 9 1 0 -1.287958 2.110334 0.191619 10 1 0 -0.875634 1.292359 -1.286884 11 6 0 -1.424732 -0.044835 0.318151 12 1 0 -1.822292 0.020113 1.316655 13 1 0 -1.447286 -2.127394 0.249587 14 1 0 -0.842105 -1.307987 -1.232612 15 6 0 -1.239188 -1.200658 -0.244118 16 6 0 1.239633 -1.200470 0.244060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097019 0.000000 3 H 1.097169 1.739216 0.000000 4 C 1.568229 2.163052 2.160310 0.000000 5 H 2.246174 2.432752 3.048584 1.076698 0.000000 6 H 3.490710 4.240924 3.792938 2.083732 2.427016 7 H 2.767703 3.730145 2.601933 2.083290 3.037029 8 C 1.497754 2.182880 2.183394 2.512524 3.039797 9 H 2.182880 2.604181 2.559321 3.501604 4.038853 10 H 2.183173 2.559031 3.113304 2.831337 2.982196 11 C 2.512924 3.501918 2.832282 2.919476 3.635433 12 H 3.040496 4.039587 2.983613 3.635790 4.495960 13 H 4.020125 5.063115 4.263027 3.592762 4.213439 14 H 3.328843 4.159959 4.008191 2.751358 2.977803 15 C 3.175471 4.165568 3.610659 2.904732 3.465627 16 C 2.512198 3.339862 2.727233 1.298638 2.065474 6 7 8 9 10 6 H 0.000000 7 H 1.798508 0.000000 8 C 4.019838 3.329438 0.000000 9 H 5.062979 4.160831 1.096999 0.000000 10 H 4.262048 4.008327 1.097152 1.739272 0.000000 11 C 3.592865 2.752650 1.568291 2.163209 2.160031 12 H 4.213881 2.979456 2.246367 2.433155 3.048473 13 H 2.937667 2.624045 3.490702 4.241119 3.792393 14 H 2.622828 2.986601 2.767313 3.729898 2.601129 15 C 2.842018 2.555471 2.512085 3.339898 2.726659 16 C 1.070453 1.070678 3.175413 4.165680 3.610034 11 12 13 14 15 11 C 0.000000 12 H 1.076700 0.000000 13 H 2.083810 2.427149 0.000000 14 H 2.083236 3.037002 1.798496 0.000000 15 C 1.298653 2.065504 1.070462 1.070661 0.000000 16 C 2.905138 3.466363 2.842314 2.554555 2.526435 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714579 1.254573 0.224671 2 1 0 1.293741 2.107598 -0.149992 3 1 0 0.833802 1.290379 1.314755 4 6 0 1.434076 -0.047464 -0.271683 5 1 0 1.863434 0.017521 -1.256927 6 1 0 1.454488 -2.129951 -0.202633 7 1 0 0.802543 -1.310784 1.259750 8 6 0 -0.714205 1.254630 -0.224597 9 1 0 -1.293155 2.107994 0.149559 10 1 0 -0.833088 1.289890 -1.314719 11 6 0 -1.434400 -0.047145 0.271628 12 1 0 -1.864236 0.017914 1.256662 13 1 0 -1.455120 -2.129702 0.202422 14 1 0 -0.801856 -1.310462 -1.259316 15 6 0 -1.230881 -1.203022 -0.284273 16 6 0 1.230738 -1.203305 0.284327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4968954 3.8807260 2.3746542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3690451401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.653787682 A.U. after 12 cycles Convg = 0.7665D-08 -V/T = 2.0012 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 0.065048982 -0.016059710 0.010430487 2 1 -0.011402772 -0.002648066 0.000012696 3 1 -0.010807542 0.000146430 -0.006607003 4 6 -0.015394890 0.039484369 -0.012475623 5 1 0.001043888 -0.000165226 0.000708894 6 1 0.009869613 -0.002018639 -0.000590503 7 1 -0.000671454 0.001762267 0.000110220 8 6 -0.065058218 -0.016058270 -0.010454742 9 1 0.011382505 -0.002648344 -0.000008867 10 1 0.010792929 0.000189944 0.006597498 11 6 0.015459935 0.039476062 0.012518515 12 1 -0.001054721 -0.000155408 -0.000721054 13 1 -0.009866833 -0.002011089 0.000586705 14 1 0.000637869 0.001753449 -0.000123655 15 6 -0.015538363 -0.020526554 -0.016870745 16 6 0.015559071 -0.020521218 0.016887176 ------------------------------------------------------------------- Cartesian Forces: Max 0.065058218 RMS 0.018147200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023547966 RMS 0.007834336 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.84D-03 DEPred=-2.71D-02 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.19D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.01600 0.01692 0.01745 0.01793 Eigenvalues --- 0.01993 0.02049 0.02159 0.02303 0.02356 Eigenvalues --- 0.02403 0.02456 0.02593 0.03166 0.05263 Eigenvalues --- 0.06746 0.09254 0.11617 0.12942 0.13938 Eigenvalues --- 0.14470 0.14673 0.15418 0.15552 0.15692 Eigenvalues --- 0.15936 0.16106 0.18693 0.29949 0.31465 Eigenvalues --- 0.31593 0.33816 0.34353 0.34844 0.36270 Eigenvalues --- 0.36471 0.36481 0.36647 0.42333 0.45707 Eigenvalues --- 0.46101 0.535081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34300037D-02 EMin= 2.02297621D-03 Quartic linear search produced a step of -0.35168. Iteration 1 RMS(Cart)= 0.04775385 RMS(Int)= 0.01240579 Iteration 2 RMS(Cart)= 0.01144562 RMS(Int)= 0.00088001 Iteration 3 RMS(Cart)= 0.00008719 RMS(Int)= 0.00087642 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00087642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07307 -0.00899 -0.00589 -0.01396 -0.01970 2.05336 R2 2.07335 -0.00534 -0.00786 0.00037 -0.00729 2.06606 R3 2.96352 -0.02344 -0.04605 0.01701 -0.02882 2.93471 R4 2.83034 0.02355 0.21383 -0.02990 0.18515 3.01549 R5 4.12505 0.00136 0.13018 -0.04693 0.08304 4.20809 R6 4.12560 -0.00005 0.12704 -0.10237 0.02455 4.15015 R7 4.74874 0.00255 0.07789 0.01775 0.09587 4.84460 R8 4.12505 0.00134 0.12988 -0.04667 0.08300 4.20804 R9 4.12602 -0.00003 0.12782 -0.10386 0.02376 4.14978 R10 5.35224 -0.00575 0.01943 -0.03928 -0.02000 5.33223 R11 2.03466 -0.00028 0.00012 0.00158 0.00171 2.03637 R12 4.74798 0.00257 0.07770 0.01854 0.09650 4.84448 R13 5.35045 -0.00572 0.01834 -0.03630 -0.01815 5.33231 R14 5.19931 0.00124 0.02637 -0.03350 -0.00677 5.19255 R15 5.48915 0.00636 -0.02451 0.11310 0.08724 5.57639 R16 2.45407 0.02042 0.01515 0.02942 0.04496 2.49903 R17 5.37064 0.00487 -0.05994 0.34102 0.28163 5.65226 R18 2.02286 0.00166 -0.00045 0.00616 0.00545 2.02831 R19 5.20175 0.00123 0.02699 -0.03520 -0.00783 5.19392 R20 4.82914 0.00463 0.00790 0.09599 0.10352 4.93266 R21 2.02329 -0.00098 -0.00023 0.00297 0.00281 2.02610 R22 2.07303 -0.00900 -0.00589 -0.01396 -0.01970 2.05333 R23 2.07332 -0.00533 -0.00791 0.00057 -0.00718 2.06614 R24 2.96364 -0.02343 -0.04606 0.01702 -0.02881 2.93483 R25 2.03467 -0.00029 0.00011 0.00163 0.00173 2.03640 R26 2.45410 0.02041 0.01512 0.02946 0.04497 2.49907 R27 5.48991 0.00635 -0.02421 0.11237 0.08681 5.57673 R28 2.02288 0.00166 -0.00046 0.00617 0.00545 2.02833 R29 5.37120 0.00487 -0.05993 0.34100 0.28161 5.65281 R30 2.02326 -0.00098 -0.00025 0.00302 0.00285 2.02610 R31 4.82741 0.00464 0.00762 0.09680 0.10405 4.93145 R32 4.77427 0.00270 -0.05228 0.24318 0.19168 4.96595 A1 1.83028 -0.00017 0.03694 -0.00570 0.03275 1.86303 A2 1.87055 0.01228 0.04102 0.03787 0.07951 1.95006 A3 1.86680 0.01108 0.03707 0.02305 0.06079 1.92759 A4 2.00696 0.00280 0.00570 0.00264 0.00629 2.01326 A5 2.13130 -0.00180 0.00640 0.01261 0.01638 2.14769 A6 2.10359 -0.00011 -0.00786 0.01380 0.00394 2.10753 A7 1.83040 -0.00018 0.03702 -0.00601 0.03254 1.86294 A8 1.87070 0.01227 0.04103 0.03779 0.07945 1.95016 A9 1.86638 0.01112 0.03715 0.02303 0.06091 1.92730 A10 2.00716 0.00279 0.00567 0.00261 0.00623 2.01339 A11 2.13104 -0.00178 0.00639 0.01284 0.01660 2.14764 A12 2.10361 -0.00011 -0.00782 0.01367 0.00384 2.10746 A13 2.14487 -0.00067 -0.00080 -0.00600 -0.00639 2.13848 A14 2.14355 -0.00235 -0.00047 0.00058 0.00010 2.14365 A15 1.99448 0.00300 0.00065 0.00384 0.00480 1.99928 A16 2.14477 -0.00067 -0.00083 -0.00590 -0.00631 2.13846 A17 2.14364 -0.00235 -0.00044 0.00045 0.00000 2.14364 A18 1.99449 0.00300 0.00065 0.00388 0.00483 1.99933 D1 -0.63972 0.00893 0.05117 0.05088 0.10123 -0.53849 D2 2.80569 0.00569 0.03582 -0.05524 -0.02003 2.78565 D3 -2.59494 -0.00151 -0.04488 0.02966 -0.01448 -2.60942 D4 0.85047 -0.00475 -0.06024 -0.07646 -0.13575 0.71472 D5 2.79911 0.00591 0.03503 0.07879 0.11338 2.91250 D6 -0.31554 0.00714 -0.00002 0.15383 0.15374 -0.16180 D7 -0.02225 0.00203 0.01679 -0.03118 -0.01477 -0.03702 D8 -3.13689 0.00326 -0.01826 0.04386 0.02558 -3.11131 D9 -0.63980 0.00893 0.05113 0.05112 0.10142 -0.53838 D10 2.80576 0.00569 0.03577 -0.05515 -0.02000 2.78576 D11 -2.59503 -0.00150 -0.04509 0.03032 -0.01403 -2.60906 D12 0.85052 -0.00474 -0.06045 -0.07594 -0.13544 0.71508 D13 2.79924 0.00591 0.03494 0.07903 0.11354 2.91277 D14 -0.31522 0.00713 -0.00014 0.15408 0.15388 -0.16135 D15 -0.02200 0.00203 0.01671 -0.03110 -0.01477 -0.03677 D16 -3.13645 0.00325 -0.01837 0.04395 0.02557 -3.11089 Item Value Threshold Converged? Maximum Force 0.023548 0.000450 NO RMS Force 0.007834 0.000300 NO Maximum Displacement 0.204378 0.001800 NO RMS Displacement 0.051865 0.001200 NO Predicted change in Energy=-1.566650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776199 1.259983 0.184610 2 1 0 1.268264 2.141790 -0.216606 3 1 0 0.865394 1.317194 1.272774 4 6 0 1.421910 -0.049560 -0.344449 5 1 0 1.843812 0.011161 -1.334164 6 1 0 1.555748 -2.144724 -0.204620 7 1 0 0.847780 -1.318298 1.235441 8 6 0 -0.776216 1.259904 -0.184662 9 1 0 -1.268389 2.141686 0.216423 10 1 0 -0.865657 1.316925 -1.272858 11 6 0 -1.421826 -0.049784 0.344350 12 1 0 -1.844008 0.010781 1.333974 13 1 0 -1.555413 -2.145001 0.204395 14 1 0 -0.846698 -1.318499 -1.235234 15 6 0 -1.287112 -1.216766 -0.263005 16 6 0 1.287584 -1.216543 0.262941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.093311 1.749433 0.000000 4 C 1.552980 2.200446 2.189323 0.000000 5 H 2.237415 2.473816 3.075573 1.077601 0.000000 6 H 3.514432 4.296160 3.826769 2.104086 2.450855 7 H 2.785121 3.775904 2.635815 2.106032 3.059805 8 C 1.595730 2.226800 2.195969 2.563588 3.121739 9 H 2.226825 2.573348 2.519661 3.514803 4.077897 10 H 2.196166 2.519858 3.078437 2.821734 3.008321 11 C 2.563654 3.514861 2.821697 2.925966 3.672263 12 H 3.122022 4.078202 3.008540 3.672460 4.551810 13 H 4.126830 5.150434 4.357584 3.681923 4.309400 14 H 3.361297 4.181419 4.020975 2.747778 3.002770 15 C 3.254519 4.220425 3.662356 2.950898 3.529570 16 C 2.529986 3.392453 2.760041 1.322428 2.089830 6 7 8 9 10 6 H 0.000000 7 H 1.804986 0.000000 8 C 4.126736 3.361722 0.000000 9 H 5.150373 4.181872 1.086574 0.000000 10 H 4.357448 4.021421 1.093353 1.749394 0.000000 11 C 3.681860 2.748506 1.553045 2.200556 2.189196 12 H 4.309503 3.003645 2.237575 2.474067 3.075508 13 H 3.137932 2.742596 3.514526 4.296302 3.826614 14 H 2.741635 2.995912 2.785108 3.775977 2.635760 15 C 2.991048 2.610251 2.530029 3.392550 2.759894 16 C 1.073335 1.072164 3.254597 4.220528 3.662456 11 12 13 14 15 11 C 0.000000 12 H 1.077618 0.000000 13 H 2.104132 2.450844 0.000000 14 H 2.106061 3.059810 1.804969 0.000000 15 C 1.322450 2.089820 1.073345 1.072167 0.000000 16 C 2.951077 3.529915 2.991336 2.609614 2.627865 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769340 1.261438 0.210654 2 1 0 1.274536 2.143295 -0.173782 3 1 0 0.821880 1.318649 1.301202 4 6 0 1.432605 -0.048039 -0.296395 5 1 0 1.887551 0.012730 -1.271359 6 1 0 1.561866 -2.143192 -0.152154 7 1 0 0.805785 -1.316844 1.263285 8 6 0 -0.769776 1.261213 -0.210623 9 1 0 -1.275245 2.142945 0.173685 10 1 0 -0.822572 1.318234 -1.301211 11 6 0 -1.432689 -0.048541 0.296369 12 1 0 -1.887922 0.011976 1.271233 13 1 0 -1.561291 -2.143770 0.151990 14 1 0 -0.804637 -1.317188 -1.262983 15 6 0 -1.277510 -1.215505 -0.306117 16 6 0 1.278038 -1.215039 0.306128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4100696 3.7128140 2.2979436 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3072566472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.666953522 A.U. after 11 cycles Convg = 0.5046D-08 -V/T = 2.0026 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 0.001908824 -0.018770590 0.007180370 2 1 -0.003187057 -0.003195836 -0.002901380 3 1 -0.000586666 -0.002743784 -0.006128073 4 6 -0.006471423 0.015853504 0.007340825 5 1 -0.000003455 -0.001395018 0.001650975 6 1 0.006798848 0.000825504 -0.000619179 7 1 0.002888234 0.002740896 -0.000272956 8 6 -0.001934457 -0.018822931 -0.007228728 9 1 0.003181219 -0.003191936 0.002919636 10 1 0.000620089 -0.002729878 0.006152744 11 6 0.006482177 0.015838103 -0.007326109 12 1 -0.000000997 -0.001382511 -0.001668128 13 1 -0.006790178 0.000833589 0.000621753 14 1 -0.002918598 0.002745455 0.000266423 15 6 -0.011129721 0.006701055 0.000973365 16 6 0.011143160 0.006694379 -0.000961538 ------------------------------------------------------------------- Cartesian Forces: Max 0.018822931 RMS 0.006670431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018868721 RMS 0.005061588 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.32D-02 DEPred=-1.57D-02 R= 8.40D-01 SS= 1.41D+00 RLast= 6.81D-01 DXNew= 2.4000D+00 2.0425D+00 Trust test= 8.40D-01 RLast= 6.81D-01 DXMaxT set to 2.04D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01610 0.01650 0.01744 0.01814 Eigenvalues --- 0.01909 0.02053 0.02149 0.02295 0.02331 Eigenvalues --- 0.02373 0.02420 0.02546 0.03152 0.04531 Eigenvalues --- 0.07307 0.09540 0.11169 0.13076 0.13769 Eigenvalues --- 0.14825 0.14986 0.15390 0.15798 0.15825 Eigenvalues --- 0.15965 0.17095 0.19385 0.29849 0.30674 Eigenvalues --- 0.31997 0.32902 0.34254 0.34268 0.36356 Eigenvalues --- 0.36471 0.36481 0.36866 0.40110 0.45559 Eigenvalues --- 0.46291 0.592191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00492152D-02 EMin= 2.42451825D-03 Quartic linear search produced a step of 0.18785. Iteration 1 RMS(Cart)= 0.07060385 RMS(Int)= 0.01555186 Iteration 2 RMS(Cart)= 0.01427875 RMS(Int)= 0.00121331 Iteration 3 RMS(Cart)= 0.00012829 RMS(Int)= 0.00120718 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00120718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05336 -0.00174 -0.00370 0.00015 -0.00470 2.04867 R2 2.06606 -0.00581 -0.00137 -0.01643 -0.01676 2.04930 R3 2.93471 -0.01884 -0.00541 -0.02811 -0.03121 2.90350 R4 3.01549 0.00415 0.03478 0.00955 0.04819 3.06368 R5 4.20809 -0.00165 0.01560 -0.07526 -0.05805 4.15004 R6 4.15015 0.00251 0.00461 0.14639 0.14986 4.30002 R7 4.84460 -0.00617 0.01801 -0.08329 -0.06812 4.77648 R8 4.20804 -0.00165 0.01559 -0.07520 -0.05799 4.15005 R9 4.14978 0.00254 0.00446 0.14640 0.14972 4.29950 R10 5.33223 -0.00553 -0.00376 -0.06337 -0.06753 5.26471 R11 2.03637 -0.00160 0.00032 -0.00325 -0.00293 2.03344 R12 4.84448 -0.00618 0.01813 -0.08316 -0.06787 4.77661 R13 5.33231 -0.00553 -0.00341 -0.06291 -0.06674 5.26557 R14 5.19255 -0.00185 -0.00127 0.08244 0.08060 5.27315 R15 5.57639 0.00276 0.01639 0.08311 0.09854 5.67493 R16 2.49903 -0.01162 0.00844 -0.01699 -0.00802 2.49100 R17 5.65226 0.00719 0.05290 0.24792 0.30160 5.95386 R18 2.02831 -0.00232 0.00102 -0.00205 -0.00146 2.02685 R19 5.19392 -0.00186 -0.00147 0.08158 0.07955 5.27347 R20 4.93266 0.00307 0.01945 0.04924 0.06898 5.00164 R21 2.02610 -0.00227 0.00053 -0.00429 -0.00381 2.02229 R22 2.05333 -0.00173 -0.00370 0.00018 -0.00466 2.04867 R23 2.06614 -0.00581 -0.00135 -0.01632 -0.01663 2.04950 R24 2.93483 -0.01887 -0.00541 -0.02816 -0.03125 2.90358 R25 2.03640 -0.00161 0.00033 -0.00324 -0.00292 2.03349 R26 2.49907 -0.01164 0.00845 -0.01701 -0.00803 2.49103 R27 5.57673 0.00276 0.01631 0.08283 0.09819 5.67492 R28 2.02833 -0.00232 0.00102 -0.00206 -0.00146 2.02687 R29 5.65281 0.00718 0.05290 0.24784 0.30152 5.95432 R30 2.02610 -0.00228 0.00053 -0.00427 -0.00378 2.02232 R31 4.93145 0.00309 0.01955 0.04982 0.06967 5.00113 R32 4.96595 0.00668 0.03601 0.12287 0.16023 5.12617 A1 1.86303 0.00180 0.00615 0.01612 0.02094 1.88397 A2 1.95006 -0.00305 0.01494 -0.01092 0.00433 1.95439 A3 1.92759 -0.00116 0.01142 -0.00428 0.00568 1.93327 A4 2.01326 0.00416 0.00118 0.01736 0.01781 2.03107 A5 2.14769 -0.00558 0.00308 -0.01426 -0.01292 2.13476 A6 2.10753 0.00088 0.00074 0.00379 0.00369 2.11122 A7 1.86294 0.00180 0.00611 0.01606 0.02084 1.88378 A8 1.95016 -0.00308 0.01493 -0.01103 0.00420 1.95436 A9 1.92730 -0.00112 0.01144 -0.00393 0.00605 1.93334 A10 2.01339 0.00415 0.00117 0.01728 0.01772 2.03111 A11 2.14764 -0.00558 0.00312 -0.01412 -0.01274 2.13490 A12 2.10746 0.00089 0.00072 0.00375 0.00362 2.11107 A13 2.13848 -0.00175 -0.00120 -0.00449 -0.00595 2.13253 A14 2.14365 -0.00078 0.00002 -0.01276 -0.01262 2.13103 A15 1.99928 0.00258 0.00090 0.01950 0.01994 2.01923 A16 2.13846 -0.00175 -0.00119 -0.00442 -0.00587 2.13258 A17 2.14364 -0.00078 0.00000 -0.01282 -0.01270 2.13094 A18 1.99933 0.00257 0.00091 0.01948 0.01993 2.01926 D1 -0.53849 0.00088 0.01902 0.03290 0.05292 -0.48557 D2 2.78565 0.00402 -0.00376 -0.01009 -0.01186 2.77379 D3 -2.60942 0.00135 -0.00272 0.02252 0.01976 -2.58966 D4 0.71472 0.00448 -0.02550 -0.02047 -0.04501 0.66971 D5 2.91250 -0.00162 0.02130 0.07260 0.09259 3.00509 D6 -0.16180 -0.00259 0.02888 0.02918 0.05716 -0.10464 D7 -0.03702 0.00140 -0.00277 0.02615 0.02359 -0.01342 D8 -3.11131 0.00043 0.00481 -0.01727 -0.01185 -3.12316 D9 -0.53838 0.00089 0.01905 0.03316 0.05321 -0.48516 D10 2.78576 0.00402 -0.00376 -0.00996 -0.01172 2.77404 D11 -2.60906 0.00135 -0.00264 0.02270 0.02003 -2.58903 D12 0.71508 0.00448 -0.02544 -0.02042 -0.04491 0.67017 D13 2.91277 -0.00162 0.02133 0.07253 0.09256 3.00533 D14 -0.16135 -0.00260 0.02891 0.02898 0.05698 -0.10436 D15 -0.03677 0.00140 -0.00277 0.02595 0.02340 -0.01337 D16 -3.11089 0.00042 0.00480 -0.01760 -0.01218 -3.12306 Item Value Threshold Converged? Maximum Force 0.018869 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.241233 0.001800 NO RMS Displacement 0.081363 0.001200 NO Predicted change in Energy=-6.371979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771160 1.228858 0.249705 2 1 0 1.223342 2.139569 -0.126363 3 1 0 0.866080 1.230110 1.329984 4 6 0 1.420210 -0.026717 -0.352780 5 1 0 1.853613 0.082132 -1.331658 6 1 0 1.683403 -2.104044 -0.254115 7 1 0 0.895450 -1.340150 1.190371 8 6 0 -0.771188 1.228795 -0.249848 9 1 0 -1.223493 2.139374 0.126388 10 1 0 -0.866410 1.230314 -1.330210 11 6 0 -1.419976 -0.026979 0.352611 12 1 0 -1.853638 0.081767 1.331410 13 1 0 -1.682989 -2.104330 0.254129 14 1 0 -0.894678 -1.340639 -1.190273 15 6 0 -1.337317 -1.209070 -0.224864 16 6 0 1.337802 -1.208741 0.224827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084108 0.000000 3 H 1.084442 1.753767 0.000000 4 C 1.536464 2.186965 2.172181 0.000000 5 H 2.233247 2.466379 3.062257 1.076052 0.000000 6 H 3.492027 4.270390 3.780737 2.096257 2.443243 7 H 2.738632 3.734936 2.574217 2.093274 3.049851 8 C 1.621232 2.196112 2.275197 2.527673 3.061819 9 H 2.196108 2.459855 2.577154 3.451191 3.978282 10 H 2.275471 2.577412 3.174611 2.786418 2.952431 11 C 2.527606 3.451155 2.785962 2.926470 3.683076 12 H 3.061938 3.978373 2.952213 3.683251 4.564607 13 H 4.139204 5.157733 4.332864 3.783471 4.450044 14 H 3.383913 4.210672 4.007583 2.790428 3.097963 15 C 3.257972 4.216640 3.636222 3.003044 3.615831 16 C 2.502717 3.368622 2.718803 1.318181 2.086878 6 7 8 9 10 6 H 0.000000 7 H 1.814096 0.000000 8 C 4.139185 3.383991 0.000000 9 H 5.157657 4.210591 1.084107 0.000000 10 H 4.333298 4.008088 1.084551 1.753733 0.000000 11 C 3.783289 2.790602 1.536506 2.186977 2.172351 12 H 4.449979 3.098262 2.233326 2.466355 3.062352 13 H 3.404543 2.847607 3.492148 4.270419 3.781109 14 H 2.847048 2.978595 2.738912 3.735266 2.574914 15 C 3.150648 2.646756 2.502860 3.368741 2.719217 16 C 1.072564 1.070149 3.258027 4.216610 3.636713 11 12 13 14 15 11 C 0.000000 12 H 1.076074 0.000000 13 H 2.096249 2.443087 0.000000 14 H 2.093354 3.049873 1.814099 0.000000 15 C 1.318199 2.086824 1.072573 1.070166 0.000000 16 C 3.003037 3.615968 3.150892 2.646483 2.712652 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763275 1.230318 -0.272789 2 1 0 -1.226561 2.141022 0.089533 3 1 0 -0.825781 1.231536 -1.355427 4 6 0 -1.430036 -0.025266 0.310015 5 1 0 -1.892582 0.083594 1.275462 6 1 0 -1.690069 -2.102607 0.203571 7 1 0 -0.859216 -1.338722 -1.216678 8 6 0 0.763411 1.230335 0.272758 9 1 0 1.226749 2.140923 -0.089783 10 1 0 0.826216 1.231890 1.355488 11 6 0 1.430012 -0.025429 -0.309950 12 1 0 1.892805 0.083307 -1.275318 13 1 0 1.690042 -2.102766 -0.203568 14 1 0 0.858770 -1.339066 1.216540 15 6 0 1.330134 -1.207506 0.264824 16 6 0 -1.330308 -1.207304 -0.264827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5126832 3.6035407 2.2910188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3985053077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.671504584 A.U. after 12 cycles Convg = 0.9843D-08 -V/T = 2.0022 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 -0.005410197 -0.013147945 -0.027578079 2 1 0.003617281 -0.002131561 -0.000259886 3 1 -0.009039780 -0.001188709 -0.001989151 4 6 0.002400481 0.014142969 0.010729014 5 1 -0.000549491 -0.000596826 0.000456655 6 1 0.003143331 -0.000415187 -0.000591835 7 1 0.002358232 0.000567378 0.001095053 8 6 0.005394728 -0.013173373 0.027509683 9 1 -0.003614566 -0.002133768 0.000273408 10 1 0.009066556 -0.001207464 0.002060471 11 6 -0.002430285 0.014129195 -0.010735363 12 1 0.000557212 -0.000585382 -0.000470150 13 1 -0.003134680 -0.000410749 0.000591796 14 1 -0.002373109 0.000577695 -0.001086953 15 6 -0.011545259 0.002791389 0.001572193 16 6 0.011559546 0.002782339 -0.001576857 ------------------------------------------------------------------- Cartesian Forces: Max 0.027578079 RMS 0.008034180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018640654 RMS 0.004948876 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.55D-03 DEPred=-6.37D-03 R= 7.14D-01 SS= 1.41D+00 RLast= 6.03D-01 DXNew= 3.4351D+00 1.8080D+00 Trust test= 7.14D-01 RLast= 6.03D-01 DXMaxT set to 2.04D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.01573 0.01607 0.01748 0.01850 Eigenvalues --- 0.02018 0.02059 0.02133 0.02285 0.02325 Eigenvalues --- 0.02350 0.02499 0.02668 0.04414 0.06852 Eigenvalues --- 0.08294 0.09870 0.11502 0.13341 0.13840 Eigenvalues --- 0.14499 0.15124 0.15367 0.15907 0.15926 Eigenvalues --- 0.15977 0.17222 0.19198 0.26408 0.30427 Eigenvalues --- 0.31736 0.32969 0.33805 0.34045 0.36457 Eigenvalues --- 0.36481 0.36532 0.36855 0.43206 0.45323 Eigenvalues --- 0.46489 0.495921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04978701D-02 EMin= 1.23887822D-03 Quartic linear search produced a step of -0.07362. Iteration 1 RMS(Cart)= 0.05687048 RMS(Int)= 0.01582353 Iteration 2 RMS(Cart)= 0.01423968 RMS(Int)= 0.00037938 Iteration 3 RMS(Cart)= 0.00012882 RMS(Int)= 0.00035910 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04867 -0.00362 0.00035 -0.00462 -0.00401 2.04466 R2 2.04930 0.00872 0.00123 -0.00054 0.00109 2.05039 R3 2.90350 -0.01861 0.00230 -0.04483 -0.04221 2.86128 R4 3.06368 -0.00289 -0.00355 -0.00770 -0.00943 3.05426 R5 4.15004 0.00484 0.00427 0.06618 0.07009 4.22013 R6 4.30002 -0.01442 -0.01103 -0.10599 -0.11736 4.18266 R7 4.77648 0.00181 0.00502 0.05131 0.05625 4.83274 R8 4.15005 0.00485 0.00427 0.06635 0.07025 4.22030 R9 4.29950 -0.01441 -0.01102 -0.10635 -0.11771 4.18179 R10 5.26471 -0.00146 0.00497 -0.03762 -0.03304 5.23167 R11 2.03344 -0.00070 0.00022 -0.00413 -0.00392 2.02953 R12 4.77661 0.00181 0.00500 0.05133 0.05625 4.83286 R13 5.26557 -0.00148 0.00491 -0.03697 -0.03245 5.23311 R14 5.27315 -0.00153 -0.00593 0.04274 0.03698 5.31013 R15 5.67493 0.00339 -0.00725 0.13780 0.13056 5.80549 R16 2.49100 -0.00452 0.00059 -0.01610 -0.01568 2.47532 R17 5.95386 0.00521 -0.02220 0.32655 0.30408 6.25794 R18 2.02685 -0.00124 0.00011 -0.00075 -0.00048 2.02637 R19 5.27347 -0.00153 -0.00586 0.04151 0.03583 5.30930 R20 5.00164 0.00219 -0.00508 0.08998 0.08503 5.08668 R21 2.02229 -0.00038 0.00028 -0.00468 -0.00440 2.01789 R22 2.04867 -0.00361 0.00034 -0.00458 -0.00397 2.04469 R23 2.04950 0.00866 0.00122 -0.00036 0.00125 2.05076 R24 2.90358 -0.01864 0.00230 -0.04492 -0.04231 2.86126 R25 2.03349 -0.00071 0.00021 -0.00412 -0.00390 2.02958 R26 2.49103 -0.00454 0.00059 -0.01612 -0.01570 2.47533 R27 5.67492 0.00339 -0.00723 0.13728 0.13007 5.80499 R28 2.02687 -0.00124 0.00011 -0.00074 -0.00048 2.02639 R29 5.95432 0.00520 -0.02220 0.32648 0.30402 6.25834 R30 2.02232 -0.00040 0.00028 -0.00464 -0.00436 2.01796 R31 5.00113 0.00220 -0.00513 0.09070 0.08571 5.08683 R32 5.12617 0.00476 -0.01180 0.19185 0.18020 5.30637 A1 1.88397 0.00154 -0.00154 0.00889 0.00685 1.89082 A2 1.95439 -0.00339 -0.00032 -0.02298 -0.02382 1.93058 A3 1.93327 -0.00188 -0.00042 -0.01644 -0.01736 1.91591 A4 2.03107 0.00037 -0.00131 0.01264 0.01098 2.04205 A5 2.13476 -0.00016 0.00095 -0.00458 -0.00394 2.13083 A6 2.11122 -0.00050 -0.00027 -0.00218 -0.00284 2.10838 A7 1.88378 0.00155 -0.00153 0.00878 0.00674 1.89053 A8 1.95436 -0.00340 -0.00031 -0.02314 -0.02396 1.93040 A9 1.93334 -0.00190 -0.00045 -0.01622 -0.01717 1.91617 A10 2.03111 0.00036 -0.00130 0.01252 0.01087 2.04198 A11 2.13490 -0.00017 0.00094 -0.00438 -0.00375 2.13115 A12 2.11107 -0.00048 -0.00027 -0.00226 -0.00292 2.10815 A13 2.13253 -0.00090 0.00044 -0.01127 -0.01092 2.12161 A14 2.13103 0.00080 0.00093 -0.00621 -0.00556 2.12546 A15 2.01923 0.00010 -0.00147 0.01835 0.01688 2.03611 A16 2.13258 -0.00090 0.00043 -0.01116 -0.01081 2.12177 A17 2.13094 0.00081 0.00093 -0.00629 -0.00563 2.12530 A18 2.01926 0.00009 -0.00147 0.01832 0.01685 2.03611 D1 -0.48557 -0.00123 -0.00390 0.01452 0.01073 -0.47484 D2 2.77379 0.00163 0.00087 -0.04168 -0.04092 2.73287 D3 -2.58966 0.00041 -0.00146 0.03017 0.02917 -2.56048 D4 0.66971 0.00327 0.00331 -0.02602 -0.02248 0.64723 D5 3.00509 -0.00297 -0.00682 0.06939 0.06269 3.06778 D6 -0.10464 -0.00296 -0.00421 0.03475 0.03071 -0.07394 D7 -0.01342 -0.00004 -0.00174 0.00970 0.00821 -0.00521 D8 -3.12316 -0.00003 0.00087 -0.02494 -0.02378 3.13625 D9 -0.48516 -0.00123 -0.00392 0.01470 0.01089 -0.47427 D10 2.77404 0.00163 0.00086 -0.04158 -0.04083 2.73321 D11 -2.58903 0.00041 -0.00147 0.03044 0.02943 -2.55960 D12 0.67017 0.00327 0.00331 -0.02583 -0.02229 0.64787 D13 3.00533 -0.00297 -0.00681 0.06924 0.06255 3.06788 D14 -0.10436 -0.00297 -0.00420 0.03455 0.03052 -0.07384 D15 -0.01337 -0.00004 -0.00172 0.00947 0.00799 -0.00537 D16 -3.12306 -0.00003 0.00090 -0.02522 -0.02403 3.13609 Item Value Threshold Converged? Maximum Force 0.018641 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.231842 0.001800 NO RMS Displacement 0.065684 0.001200 NO Predicted change in Energy=-7.259973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783012 1.208446 0.199876 2 1 0 1.261321 2.106846 -0.167265 3 1 0 0.860222 1.198513 1.282098 4 6 0 1.451606 -0.023514 -0.372690 5 1 0 1.934409 0.082379 -1.326169 6 1 0 1.806089 -2.070185 -0.225110 7 1 0 0.914847 -1.311617 1.170566 8 6 0 -0.782967 1.208306 -0.200064 9 1 0 -1.261413 2.106474 0.167520 10 1 0 -0.860644 1.198999 -1.282455 11 6 0 -1.451226 -0.023856 0.372432 12 1 0 -1.934216 0.081980 1.325854 13 1 0 -1.805662 -2.070498 0.225376 14 1 0 -0.914439 -1.312403 -1.170617 15 6 0 -1.386362 -1.190039 -0.220547 16 6 0 1.386795 -1.189581 0.220505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081987 0.000000 3 H 1.085018 1.756873 0.000000 4 C 1.514126 2.148684 2.140423 0.000000 5 H 2.218683 2.427874 3.033594 1.073981 0.000000 6 H 3.460740 4.212803 3.721656 2.082378 2.421225 7 H 2.703763 3.687238 2.513200 2.080615 3.035856 8 C 1.616243 2.233285 2.212910 2.557439 3.149596 9 H 2.233198 2.544851 2.562813 3.491296 4.067105 10 H 2.213369 2.563313 3.088416 2.769244 3.010162 11 C 2.557375 3.491286 2.768478 2.996939 3.789334 12 H 3.149616 4.067057 3.009559 3.789456 4.690361 13 H 4.177722 5.197188 4.348567 3.893279 4.585881 14 H 3.333807 4.175154 3.933183 2.809998 3.175775 15 C 3.261238 4.228773 3.606974 3.072132 3.724106 16 C 2.472956 3.321527 2.665943 1.309883 2.076045 6 7 8 9 10 6 H 0.000000 7 H 1.821442 0.000000 8 C 4.177599 3.333348 0.000000 9 H 5.196942 4.174393 1.082006 0.000000 10 H 4.349369 3.933557 1.085214 1.756859 0.000000 11 C 3.892893 2.809563 1.514116 2.148564 2.140750 12 H 4.585541 3.175435 2.218651 2.427546 3.033738 13 H 3.639737 2.978331 3.460847 4.212678 3.722395 14 H 2.978169 2.971098 2.704298 3.687780 2.514466 15 C 3.311559 2.691754 2.473168 3.321627 2.666745 16 C 1.072307 1.067822 3.261074 4.228451 3.607657 11 12 13 14 15 11 C 0.000000 12 H 1.074009 0.000000 13 H 2.082305 2.420896 0.000000 14 H 2.080743 3.035888 1.821479 0.000000 15 C 1.309890 2.075941 1.072319 1.067856 0.000000 16 C 3.071866 3.723947 3.311771 2.691837 2.808012 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773099 1.209341 -0.236060 2 1 0 -1.268149 2.107623 0.108485 3 1 0 -0.800059 1.199364 -1.320697 4 6 0 -1.467189 -0.022784 0.304942 5 1 0 -1.993697 0.083002 1.235013 6 1 0 -1.813910 -2.069552 0.141159 7 1 0 -0.859132 -1.310778 -1.211731 8 6 0 0.772658 1.209625 0.236038 9 1 0 1.267392 2.107913 -0.109004 10 1 0 0.800083 1.200362 1.320866 11 6 0 1.467062 -0.022372 -0.304825 12 1 0 1.993699 0.083572 -1.234838 13 1 0 1.814841 -2.068916 -0.141428 14 1 0 0.859667 -1.311027 1.211728 15 6 0 1.375089 -1.188559 0.284550 16 6 0 -1.374644 -1.188846 -0.284572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6749334 3.4343877 2.2456840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2957394607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677843856 A.U. after 11 cycles Convg = 0.4044D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013828591 -0.005920181 -0.003117946 2 1 -0.002560700 0.001802476 -0.000751350 3 1 -0.001623644 0.001221981 -0.001365157 4 6 0.000142844 0.013634881 0.002384391 5 1 -0.000622294 -0.000318046 -0.001476067 6 1 0.001352808 -0.001836233 0.000459259 7 1 0.000907963 -0.001271216 0.002148294 8 6 0.013791671 -0.005875453 0.002992394 9 1 0.002565346 0.001797140 0.000755452 10 1 0.001664191 0.001181627 0.001500049 11 6 -0.000190401 0.013617797 -0.002386436 12 1 0.000639931 -0.000309253 0.001466205 13 1 -0.001347943 -0.001835218 -0.000468903 14 1 -0.000913396 -0.001257261 -0.002122927 15 6 -0.012378245 -0.007313697 -0.000726557 16 6 0.012400459 -0.007319345 0.000709299 ------------------------------------------------------------------- Cartesian Forces: Max 0.013828591 RMS 0.005265536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007489860 RMS 0.002309501 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.34D-03 DEPred=-7.26D-03 R= 8.73D-01 SS= 1.41D+00 RLast= 5.82D-01 DXNew= 3.4351D+00 1.7468D+00 Trust test= 8.73D-01 RLast= 5.82D-01 DXMaxT set to 2.04D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.01420 0.01606 0.01748 0.01853 Eigenvalues --- 0.01980 0.02067 0.02139 0.02279 0.02326 Eigenvalues --- 0.02340 0.02492 0.02746 0.04580 0.06795 Eigenvalues --- 0.09297 0.09480 0.11530 0.13269 0.13690 Eigenvalues --- 0.13701 0.15192 0.15196 0.15946 0.15974 Eigenvalues --- 0.15978 0.17173 0.19366 0.24517 0.30785 Eigenvalues --- 0.31378 0.32794 0.33686 0.33912 0.36480 Eigenvalues --- 0.36504 0.36600 0.36952 0.41271 0.45464 Eigenvalues --- 0.46674 0.536351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.42554568D-03 EMin= 1.18449808D-03 Quartic linear search produced a step of 0.20885. Iteration 1 RMS(Cart)= 0.04612085 RMS(Int)= 0.02148189 Iteration 2 RMS(Cart)= 0.01873415 RMS(Int)= 0.00057410 Iteration 3 RMS(Cart)= 0.00019741 RMS(Int)= 0.00055026 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00055026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04466 0.00344 -0.00084 0.00777 0.00663 2.05129 R2 2.05039 0.00046 0.00023 0.00159 0.00233 2.05272 R3 2.86128 -0.00113 -0.00882 0.02001 0.01182 2.87310 R4 3.05426 -0.00412 -0.00197 -0.09216 -0.09368 2.96057 R5 4.22013 -0.00385 0.01464 -0.12357 -0.10851 4.11162 R6 4.18266 -0.00223 -0.02451 -0.07326 -0.09783 4.08483 R7 4.83274 -0.00405 0.01175 -0.04164 -0.02954 4.80320 R8 4.22030 -0.00384 0.01467 -0.12395 -0.10886 4.11144 R9 4.18179 -0.00220 -0.02458 -0.07279 -0.09744 4.08435 R10 5.23167 -0.00094 -0.00690 -0.05107 -0.05921 5.17245 R11 2.02953 0.00100 -0.00082 0.00276 0.00194 2.03147 R12 4.83286 -0.00405 0.01175 -0.04130 -0.02920 4.80366 R13 5.23311 -0.00096 -0.00678 -0.05141 -0.05943 5.17368 R14 5.31013 0.00284 0.00772 0.08807 0.09647 5.40660 R15 5.80549 0.00285 0.02727 0.13990 0.16667 5.97215 R16 2.47532 0.00749 -0.00328 0.01080 0.00713 2.48245 R17 6.25794 0.00208 0.06351 0.26724 0.33051 6.58845 R18 2.02637 0.00061 -0.00010 0.00202 0.00207 2.02843 R19 5.30930 0.00285 0.00748 0.08839 0.09656 5.40586 R20 5.08668 0.00135 0.01776 0.08026 0.09848 5.18516 R21 2.01789 0.00173 -0.00092 0.00429 0.00345 2.02134 R22 2.04469 0.00344 -0.00083 0.00774 0.00660 2.05130 R23 2.05076 0.00035 0.00026 0.00135 0.00212 2.05288 R24 2.86126 -0.00113 -0.00884 0.01997 0.01175 2.87302 R25 2.02958 0.00098 -0.00082 0.00272 0.00190 2.03149 R26 2.47533 0.00749 -0.00328 0.01073 0.00706 2.48239 R27 5.80499 0.00286 0.02716 0.14027 0.16692 5.97191 R28 2.02639 0.00061 -0.00010 0.00201 0.00205 2.02844 R29 6.25834 0.00206 0.06349 0.26706 0.33032 6.58866 R30 2.01796 0.00170 -0.00091 0.00425 0.00341 2.02136 R31 5.08683 0.00136 0.01790 0.08042 0.09878 5.18562 R32 5.30637 0.00282 0.03763 0.22009 0.25752 5.56390 A1 1.89082 -0.00145 0.00143 -0.00311 -0.00216 1.88867 A2 1.93058 0.00107 -0.00497 0.00919 0.00428 1.93486 A3 1.91591 0.00138 -0.00363 0.01144 0.00740 1.92331 A4 2.04205 -0.00085 0.00229 -0.01328 -0.01099 2.03106 A5 2.13083 0.00202 -0.00082 0.02429 0.02296 2.15379 A6 2.10838 -0.00123 -0.00059 -0.01010 -0.01075 2.09764 A7 1.89053 -0.00143 0.00141 -0.00297 -0.00204 1.88848 A8 1.93040 0.00108 -0.00500 0.00926 0.00432 1.93473 A9 1.91617 0.00133 -0.00359 0.01131 0.00732 1.92349 A10 2.04198 -0.00085 0.00227 -0.01335 -0.01108 2.03090 A11 2.13115 0.00200 -0.00078 0.02427 0.02298 2.15412 A12 2.10815 -0.00121 -0.00061 -0.01001 -0.01068 2.09747 A13 2.12161 0.00216 -0.00228 0.00888 0.00643 2.12804 A14 2.12546 -0.00177 -0.00116 -0.00087 -0.00337 2.12210 A15 2.03611 -0.00039 0.00353 -0.00801 -0.00458 2.03152 A16 2.12177 0.00215 -0.00226 0.00883 0.00640 2.12817 A17 2.12530 -0.00176 -0.00118 -0.00081 -0.00334 2.12196 A18 2.03611 -0.00039 0.00352 -0.00801 -0.00459 2.03152 D1 -0.47484 -0.00001 0.00224 0.00762 0.01022 -0.46462 D2 2.73287 0.00118 -0.00855 -0.00759 -0.01565 2.71723 D3 -2.56048 0.00025 0.00609 -0.00156 0.00543 -2.55506 D4 0.64723 0.00143 -0.00469 -0.01677 -0.02044 0.62679 D5 3.06778 -0.00111 0.01309 -0.00107 0.01206 3.07984 D6 -0.07394 0.00111 0.00641 0.06681 0.07391 -0.00003 D7 -0.00521 0.00009 0.00171 -0.01680 -0.01481 -0.02002 D8 3.13625 0.00232 -0.00497 0.05108 0.04704 -3.09990 D9 -0.47427 -0.00001 0.00227 0.00751 0.01014 -0.46413 D10 2.73321 0.00117 -0.00853 -0.00773 -0.01577 2.71744 D11 -2.55960 0.00024 0.00615 -0.00180 0.00523 -2.55437 D12 0.64787 0.00142 -0.00466 -0.01704 -0.02067 0.62720 D13 3.06788 -0.00110 0.01306 -0.00101 0.01209 3.07997 D14 -0.07384 0.00111 0.00637 0.06667 0.07372 -0.00012 D15 -0.00537 0.00010 0.00167 -0.01676 -0.01481 -0.02018 D16 3.13609 0.00232 -0.00502 0.05092 0.04681 -3.10028 Item Value Threshold Converged? Maximum Force 0.007490 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.218152 0.001800 NO RMS Displacement 0.060943 0.001200 NO Predicted change in Energy=-4.524645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757410 1.200424 0.199681 2 1 0 1.214493 2.118556 -0.155858 3 1 0 0.813602 1.191125 1.284439 4 6 0 1.468212 -0.015350 -0.373214 5 1 0 1.964684 0.122372 -1.316711 6 1 0 1.921530 -2.052316 -0.251149 7 1 0 0.939631 -1.367417 1.121461 8 6 0 -0.757461 1.200387 -0.199841 9 1 0 -1.214814 2.118261 0.156029 10 1 0 -0.813932 1.191538 -1.284674 11 6 0 -1.467817 -0.015639 0.372954 12 1 0 -1.964497 0.122074 1.316355 13 1 0 -1.920944 -2.052578 0.251401 14 1 0 -0.939263 -1.368002 -1.121547 15 6 0 -1.457969 -1.196778 -0.201874 16 6 0 1.458506 -1.196406 0.201858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085496 0.000000 3 H 1.086252 1.759346 0.000000 4 C 1.520380 2.159901 2.152188 0.000000 5 H 2.217916 2.427986 3.038619 1.075006 0.000000 6 H 3.484070 4.231449 3.755722 2.090365 2.422097 7 H 2.734354 3.722782 2.566824 2.083636 3.035603 8 C 1.566669 2.175678 2.161345 2.541987 3.133622 9 H 2.175775 2.449246 2.499472 3.468577 4.032585 10 H 2.161598 2.499619 3.041252 2.737795 2.977389 11 C 2.541745 3.468317 2.737144 3.029362 3.828326 12 H 3.133460 4.032285 2.976864 3.828449 4.729851 13 H 4.214057 5.234041 4.366523 4.003352 4.720962 14 H 3.349799 4.210381 3.925613 2.861049 3.269894 15 C 3.288727 4.258593 3.615418 3.160327 3.833741 16 C 2.497265 3.343123 2.699664 1.313657 2.073992 6 7 8 9 10 6 H 0.000000 7 H 1.821337 0.000000 8 C 4.214226 3.349564 0.000000 9 H 5.234135 4.209946 1.085499 0.000000 10 H 4.367324 3.925904 1.086338 1.759303 0.000000 11 C 4.003153 2.860660 1.520335 2.159768 2.152341 12 H 4.720831 3.269637 2.217778 2.427580 3.038569 13 H 3.875199 3.067465 3.484120 4.231267 3.756234 14 H 3.067574 2.925974 2.734815 3.723192 2.567793 15 C 3.486457 2.743869 2.497422 3.343158 2.700240 16 C 1.073401 1.069647 3.288842 4.258610 3.616079 11 12 13 14 15 11 C 0.000000 12 H 1.075016 0.000000 13 H 2.090268 2.421804 0.000000 14 H 2.083696 3.035588 1.821353 0.000000 15 C 1.313627 2.073875 1.073404 1.069660 0.000000 16 C 3.160198 3.833724 3.486570 2.744110 2.944287 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745812 1.202922 -0.239221 2 1 0 -1.220939 2.121052 0.091827 3 1 0 -0.745053 1.193580 -1.325433 4 6 0 -1.485631 -0.012856 0.295668 5 1 0 -2.030892 0.124884 1.211832 6 1 0 -1.931855 -2.049843 0.150085 7 1 0 -0.879365 -1.364961 -1.169184 8 6 0 0.746029 1.202956 0.239175 9 1 0 1.221379 2.120834 -0.092263 10 1 0 0.745545 1.194151 1.325478 11 6 0 1.485481 -0.013066 -0.295539 12 1 0 2.030935 0.124630 -1.211607 13 1 0 1.931683 -2.049984 -0.150314 14 1 0 0.879344 -1.365391 1.169249 15 6 0 1.445549 -1.194183 0.278029 16 6 0 -1.445747 -1.193933 -0.278057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6893444 3.3109145 2.1861886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2625302210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682167624 A.U. after 11 cycles Convg = 0.3400D-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 -0.001453509 -0.005801347 0.003435691 2 1 0.000201645 -0.001625322 0.000381281 3 1 0.002006459 0.000392186 -0.001728863 4 6 0.001867339 0.010362673 0.002891265 5 1 -0.000104825 0.000002339 -0.000796279 6 1 0.001749281 -0.000078105 0.000244402 7 1 0.003059719 -0.000392183 0.002656587 8 6 0.001448924 -0.005831945 -0.003510184 9 1 -0.000177380 -0.001620817 -0.000370517 10 1 -0.001981993 0.000367410 0.001786313 11 6 -0.001942602 0.010388247 -0.002864565 12 1 0.000118787 -0.000001034 0.000803407 13 1 -0.001743237 -0.000082826 -0.000249631 14 1 -0.003050473 -0.000386730 -0.002641820 15 6 -0.004124540 -0.002860038 0.001198421 16 6 0.004126407 -0.002832509 -0.001235509 ------------------------------------------------------------------- Cartesian Forces: Max 0.010388247 RMS 0.003058213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004634536 RMS 0.001612681 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.32D-03 DEPred=-4.52D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 6.77D-01 DXNew= 3.4351D+00 2.0316D+00 Trust test= 9.56D-01 RLast= 6.77D-01 DXMaxT set to 2.04D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00839 0.01603 0.01749 0.01833 Eigenvalues --- 0.01944 0.02075 0.02137 0.02279 0.02322 Eigenvalues --- 0.02338 0.02516 0.03979 0.04558 0.06787 Eigenvalues --- 0.08935 0.09113 0.11237 0.12942 0.13130 Eigenvalues --- 0.13489 0.15118 0.15234 0.15942 0.15987 Eigenvalues --- 0.15992 0.17190 0.19899 0.24238 0.30817 Eigenvalues --- 0.31078 0.33009 0.33631 0.34126 0.36469 Eigenvalues --- 0.36481 0.36745 0.36844 0.41437 0.45192 Eigenvalues --- 0.46785 0.543241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.67177999D-03 EMin= 7.85126846D-04 Quartic linear search produced a step of 0.43489. Iteration 1 RMS(Cart)= 0.06961799 RMS(Int)= 0.02077617 Iteration 2 RMS(Cart)= 0.01990760 RMS(Int)= 0.00093458 Iteration 3 RMS(Cart)= 0.00023489 RMS(Int)= 0.00091149 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00091149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 -0.00126 0.00288 -0.00621 -0.00456 2.04673 R2 2.05272 -0.00304 0.00101 -0.00902 -0.00738 2.04534 R3 2.87310 -0.00463 0.00514 -0.03351 -0.02672 2.84638 R4 2.96057 0.00105 -0.04074 0.01650 -0.02363 2.93694 R5 4.11162 -0.00025 -0.04719 0.01408 -0.03144 4.08018 R6 4.08483 0.00264 -0.04255 0.04245 -0.00004 4.08478 R7 4.80320 -0.00303 -0.01285 -0.01957 -0.03284 4.77036 R8 4.11144 -0.00022 -0.04734 0.01527 -0.03039 4.08105 R9 4.08435 0.00264 -0.04238 0.04241 0.00008 4.08443 R10 5.17245 -0.00134 -0.02575 -0.05257 -0.08018 5.09227 R11 2.03147 0.00065 0.00084 0.00169 0.00254 2.03400 R12 4.80366 -0.00305 -0.01270 -0.02042 -0.03354 4.77012 R13 5.17368 -0.00135 -0.02585 -0.05325 -0.08096 5.09272 R14 5.40660 0.00206 0.04195 0.15397 0.19534 5.60194 R15 5.97215 0.00205 0.07248 0.12042 0.19167 6.16382 R16 2.48245 0.00126 0.00310 0.01133 0.01476 2.49722 R17 6.58845 0.00169 0.14373 0.19192 0.33602 6.92447 R18 2.02843 -0.00033 0.00090 0.00057 0.00122 2.02965 R19 5.40586 0.00206 0.04199 0.15375 0.19517 5.60103 R20 5.18516 0.00149 0.04283 0.07407 0.11780 5.30296 R21 2.02134 0.00108 0.00150 0.00404 0.00552 2.02687 R22 2.05130 -0.00123 0.00287 -0.00616 -0.00451 2.04678 R23 2.05288 -0.00309 0.00092 -0.00916 -0.00762 2.04526 R24 2.87302 -0.00463 0.00511 -0.03356 -0.02679 2.84622 R25 2.03149 0.00065 0.00083 0.00170 0.00252 2.03401 R26 2.48239 0.00131 0.00307 0.01142 0.01482 2.49721 R27 5.97191 0.00205 0.07259 0.12012 0.19148 6.16339 R28 2.02844 -0.00033 0.00089 0.00057 0.00121 2.02965 R29 6.58866 0.00168 0.14365 0.19176 0.33578 6.92445 R30 2.02136 0.00107 0.00148 0.00402 0.00548 2.02685 R31 5.18562 0.00149 0.04296 0.07399 0.11785 5.30346 R32 5.56390 0.00147 0.11199 0.10191 0.21503 5.77893 A1 1.88867 -0.00042 -0.00094 -0.00733 -0.00879 1.87987 A2 1.93486 -0.00202 0.00186 -0.01790 -0.01506 1.91981 A3 1.92331 0.00003 0.00322 0.00233 0.00496 1.92827 A4 2.03106 0.00063 -0.00478 0.00228 -0.00234 2.02872 A5 2.15379 -0.00137 0.00998 -0.00103 0.00851 2.16230 A6 2.09764 0.00069 -0.00467 -0.00154 -0.00610 2.09153 A7 1.88848 -0.00041 -0.00089 -0.00720 -0.00861 1.87988 A8 1.93473 -0.00201 0.00188 -0.01777 -0.01492 1.91981 A9 1.92349 0.00002 0.00318 0.00228 0.00488 1.92837 A10 2.03090 0.00065 -0.00482 0.00237 -0.00229 2.02861 A11 2.15412 -0.00140 0.00999 -0.00126 0.00829 2.16242 A12 2.09747 0.00071 -0.00465 -0.00141 -0.00595 2.09152 A13 2.12804 0.00046 0.00279 0.00067 0.00296 2.13100 A14 2.12210 -0.00088 -0.00147 -0.00506 -0.00694 2.11516 A15 2.03152 0.00047 -0.00199 0.00804 0.00541 2.03693 A16 2.12817 0.00045 0.00278 0.00061 0.00288 2.13105 A17 2.12196 -0.00087 -0.00145 -0.00497 -0.00685 2.11511 A18 2.03152 0.00047 -0.00200 0.00804 0.00541 2.03693 D1 -0.46462 -0.00096 0.00444 -0.02192 -0.01690 -0.48153 D2 2.71723 0.00023 -0.00680 -0.01359 -0.01867 2.69856 D3 -2.55506 0.00083 0.00236 -0.00280 0.00041 -2.55465 D4 0.62679 0.00203 -0.00889 0.00553 -0.00136 0.62544 D5 3.07984 -0.00038 0.00524 0.02667 0.03108 3.11092 D6 -0.00003 -0.00138 0.03214 -0.04732 -0.01540 -0.01544 D7 -0.02002 0.00086 -0.00644 0.03521 0.02915 0.00913 D8 -3.09990 -0.00014 0.02046 -0.03878 -0.01733 -3.11722 D9 -0.46413 -0.00097 0.00441 -0.02207 -0.01710 -0.48123 D10 2.71744 0.00023 -0.00686 -0.01327 -0.01840 2.69904 D11 -2.55437 0.00082 0.00228 -0.00317 -0.00005 -2.55442 D12 0.62720 0.00203 -0.00899 0.00564 -0.00136 0.62585 D13 3.07997 -0.00038 0.00526 0.02632 0.03075 3.11072 D14 -0.00012 -0.00138 0.03206 -0.04734 -0.01551 -0.01563 D15 -0.02018 0.00087 -0.00644 0.03537 0.02930 0.00912 D16 -3.10028 -0.00013 0.02036 -0.03830 -0.01695 -3.11723 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.238919 0.001800 NO RMS Displacement 0.086316 0.001200 NO Predicted change in Energy=-2.752176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742172 1.172412 0.230137 2 1 0 1.197319 2.108240 -0.070095 3 1 0 0.772259 1.123498 1.310960 4 6 0 1.497390 0.016110 -0.371007 5 1 0 2.009411 0.212214 -1.297239 6 1 0 2.047942 -2.009344 -0.318628 7 1 0 1.000856 -1.423154 1.059582 8 6 0 -0.742203 1.172061 -0.230354 9 1 0 -1.197227 2.107856 0.070264 10 1 0 -0.772575 1.123440 -1.311143 11 6 0 -1.497176 0.015705 0.370780 12 1 0 -2.009046 0.211803 1.297099 13 1 0 -2.047375 -2.009823 0.318785 14 1 0 -1.000703 -1.423669 -1.059744 15 6 0 -1.521552 -1.198784 -0.149507 16 6 0 1.521879 -1.198318 0.149422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083085 0.000000 3 H 1.082347 1.748630 0.000000 4 C 1.506241 2.134854 2.140359 0.000000 5 H 2.204711 2.400061 3.027158 1.076349 0.000000 6 H 3.482779 4.211868 3.754681 2.099599 2.427855 7 H 2.737126 3.712885 2.569219 2.089165 3.040759 8 C 1.554163 2.159597 2.161389 2.524239 3.103373 9 H 2.159140 2.398656 2.527283 3.439634 3.968129 10 H 2.161574 2.527947 3.043342 2.694954 2.927451 11 C 2.524368 3.439968 2.694713 3.085073 3.888065 12 H 3.103286 3.968183 2.926950 3.887926 4.783156 13 H 4.232736 5.257158 4.330409 4.140722 4.899641 14 H 3.382461 4.276106 3.905341 2.964420 3.434137 15 C 3.300174 4.281936 3.575965 3.261754 3.971889 16 C 2.496962 3.329693 2.702209 1.321470 2.078488 6 7 8 9 10 6 H 0.000000 7 H 1.827422 0.000000 8 C 4.232498 3.381912 0.000000 9 H 5.256777 4.275319 1.083112 0.000000 10 H 4.330674 3.905193 1.082308 1.748625 0.000000 11 C 4.140528 2.963938 1.506156 2.134801 2.140324 12 H 4.899308 3.433512 2.204564 2.399832 3.027023 13 H 4.144625 3.191343 3.482731 4.211864 3.754879 14 H 3.191630 2.915095 2.737247 3.713113 2.569632 15 C 3.664274 2.806204 2.496963 3.329768 2.702423 16 C 1.074047 1.072571 3.299848 4.281424 3.576077 11 12 13 14 15 11 C 0.000000 12 H 1.076351 0.000000 13 H 2.099568 2.427795 0.000000 14 H 2.089182 3.040761 1.827413 0.000000 15 C 1.321467 2.078479 1.074044 1.072561 0.000000 16 C 3.261525 3.971528 3.664259 2.806472 3.058077 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727005 -1.174439 -0.275126 2 1 0 1.199935 -2.110123 -0.003269 3 1 0 0.690993 -1.125525 -1.355767 4 6 0 1.517174 -0.017896 0.278773 5 1 0 2.084882 -0.213832 1.171993 6 1 0 2.062866 2.007729 0.192880 7 1 0 0.933724 1.421200 -1.118797 8 6 0 -0.726467 -1.174548 0.275185 9 1 0 -1.198714 -2.110488 0.002915 10 1 0 -0.690774 -1.125927 1.355810 11 6 0 -1.517114 -0.018433 -0.278694 12 1 0 -2.084555 -0.214698 -1.172015 13 1 0 -2.063742 2.006924 -0.193163 14 1 0 -0.934628 1.421108 1.118844 15 6 0 -1.510040 1.196053 0.242124 16 6 0 1.509445 1.196535 -0.242167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7941278 3.1636969 2.1334671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5118183962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685083399 A.U. after 13 cycles Convg = 0.2225D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001540677 0.000019378 0.001805457 2 1 0.001013523 0.000754673 -0.000025341 3 1 0.000208627 -0.000046068 0.001072431 4 6 0.003767242 -0.006763153 0.002545641 5 1 -0.000418193 -0.000330323 -0.000116058 6 1 -0.000055015 0.000371393 -0.000341923 7 1 0.002728508 -0.000652613 0.000358491 8 6 -0.001524105 0.000203021 -0.001787875 9 1 -0.001066115 0.000732716 -0.000005248 10 1 -0.000187821 -0.000052362 -0.001096823 11 6 -0.003747459 -0.006786733 -0.002497974 12 1 0.000413843 -0.000337812 0.000114768 13 1 0.000048201 0.000370654 0.000336200 14 1 -0.002716831 -0.000652726 -0.000361944 15 6 -0.004248906 0.006587429 0.001411249 16 6 0.004243823 0.006582526 -0.001411050 ------------------------------------------------------------------- Cartesian Forces: Max 0.006786733 RMS 0.002472649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007319500 RMS 0.001486987 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.92D-03 DEPred=-2.75D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 6.90D-01 DXNew= 3.4351D+00 2.0699D+00 Trust test= 1.06D+00 RLast= 6.90D-01 DXMaxT set to 2.07D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00739 0.01596 0.01751 0.01751 Eigenvalues --- 0.02085 0.02135 0.02170 0.02276 0.02318 Eigenvalues --- 0.02337 0.02628 0.04020 0.04642 0.06866 Eigenvalues --- 0.08748 0.08827 0.11287 0.12798 0.13130 Eigenvalues --- 0.13468 0.15037 0.15151 0.15921 0.15979 Eigenvalues --- 0.15993 0.17185 0.19696 0.27981 0.30456 Eigenvalues --- 0.30726 0.32756 0.33401 0.35137 0.36480 Eigenvalues --- 0.36539 0.36800 0.37018 0.41290 0.44896 Eigenvalues --- 0.46998 0.571591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.07263129D-03 EMin= 1.06626990D-05 Quartic linear search produced a step of 0.62556. Iteration 1 RMS(Cart)= 0.06216864 RMS(Int)= 0.05964702 Iteration 2 RMS(Cart)= 0.03538597 RMS(Int)= 0.01039193 Iteration 3 RMS(Cart)= 0.01005836 RMS(Int)= 0.00124467 Iteration 4 RMS(Cart)= 0.00005883 RMS(Int)= 0.00124349 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00124349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04673 0.00075 -0.00285 0.00631 0.00253 2.04926 R2 2.04534 -0.00008 -0.00462 0.01065 0.00697 2.05231 R3 2.84638 0.00131 -0.01671 0.05472 0.03906 2.88544 R4 2.93694 0.00080 -0.01478 0.03105 0.01672 2.95366 R5 4.08018 0.00053 -0.01966 0.09392 0.07549 4.15567 R6 4.08478 0.00159 -0.00003 0.08820 0.08765 4.17244 R7 4.77036 0.00044 -0.02054 0.04784 0.02694 4.79730 R8 4.08105 0.00046 -0.01901 0.09137 0.07361 4.15466 R9 4.08443 0.00161 0.00005 0.08863 0.08817 4.17261 R10 5.09227 -0.00004 -0.05016 0.08360 0.03187 5.12413 R11 2.03400 -0.00016 0.00159 0.00171 0.00330 2.03730 R12 4.77012 0.00047 -0.02098 0.04933 0.02800 4.79813 R13 5.09272 -0.00003 -0.05064 0.08409 0.03187 5.12460 R14 5.60194 0.00097 0.12220 0.07549 0.19897 5.80091 R15 6.16382 0.00021 0.11990 0.11577 0.23592 6.39974 R16 2.49722 -0.00732 0.00924 -0.04205 -0.03391 2.46331 R17 6.92447 0.00130 0.21020 0.29863 0.50822 7.43269 R18 2.02965 -0.00102 0.00076 -0.00477 -0.00358 2.02607 R19 5.60103 0.00099 0.12209 0.07651 0.19987 5.80090 R20 5.30296 0.00101 0.07369 0.22370 0.29872 5.60168 R21 2.02687 -0.00072 0.00346 -0.00479 -0.00098 2.02588 R22 2.04678 0.00069 -0.00282 0.00619 0.00245 2.04923 R23 2.04526 -0.00005 -0.00476 0.01091 0.00710 2.05237 R24 2.84622 0.00139 -0.01676 0.05491 0.03921 2.88543 R25 2.03401 -0.00016 0.00158 0.00177 0.00334 2.03735 R26 2.49721 -0.00731 0.00927 -0.04198 -0.03381 2.46341 R27 6.16339 0.00022 0.11978 0.11648 0.23651 6.39990 R28 2.02965 -0.00102 0.00076 -0.00474 -0.00356 2.02609 R29 6.92445 0.00131 0.21005 0.29875 0.50820 7.43264 R30 2.02685 -0.00071 0.00343 -0.00470 -0.00092 2.02593 R31 5.30346 0.00101 0.07372 0.22323 0.29830 5.60176 R32 5.77893 0.00199 0.13452 0.29354 0.42553 6.20446 A1 1.87987 0.00001 -0.00550 -0.01677 -0.02399 1.85588 A2 1.91981 -0.00034 -0.00942 -0.01494 -0.02424 1.89556 A3 1.92827 0.00099 0.00310 -0.03464 -0.03308 1.89519 A4 2.02872 0.00019 -0.00146 -0.00882 -0.01134 2.01738 A5 2.16230 -0.00006 0.00532 0.00961 0.01267 2.17496 A6 2.09153 -0.00015 -0.00382 0.00247 -0.00228 2.08925 A7 1.87988 0.00001 -0.00538 -0.01692 -0.02403 1.85585 A8 1.91981 -0.00034 -0.00933 -0.01505 -0.02428 1.89553 A9 1.92837 0.00100 0.00305 -0.03472 -0.03322 1.89515 A10 2.02861 0.00019 -0.00143 -0.00881 -0.01132 2.01730 A11 2.16242 -0.00005 0.00519 0.00987 0.01278 2.17520 A12 2.09152 -0.00016 -0.00372 0.00224 -0.00243 2.08909 A13 2.13100 -0.00060 0.00185 -0.00954 -0.00784 2.12316 A14 2.11516 0.00072 -0.00434 0.02146 0.01384 2.12900 A15 2.03693 -0.00013 0.00338 -0.01330 -0.00990 2.02703 A16 2.13105 -0.00060 0.00180 -0.00949 -0.00785 2.12320 A17 2.11511 0.00072 -0.00428 0.02130 0.01374 2.12885 A18 2.03693 -0.00012 0.00338 -0.01319 -0.00979 2.02713 D1 -0.48153 -0.00063 -0.01057 -0.02071 -0.03006 -0.51159 D2 2.69856 0.00006 -0.01168 -0.11957 -0.12965 2.56890 D3 -2.55465 -0.00105 0.00025 0.03083 0.03186 -2.52278 D4 0.62544 -0.00036 -0.00085 -0.06802 -0.06773 0.55771 D5 3.11092 -0.00128 0.01944 0.03161 0.05146 -3.12081 D6 -0.01544 -0.00089 -0.00964 0.14386 0.13591 0.12047 D7 0.00913 -0.00057 0.01824 -0.07038 -0.05179 -0.04266 D8 -3.11722 -0.00019 -0.01084 0.04187 0.03266 -3.08456 D9 -0.48123 -0.00063 -0.01070 -0.02099 -0.03046 -0.51168 D10 2.69904 0.00004 -0.01151 -0.12049 -0.13040 2.56864 D11 -2.55442 -0.00106 -0.00003 0.03087 0.03162 -2.52280 D12 0.62585 -0.00038 -0.00085 -0.06863 -0.06832 0.55752 D13 3.11072 -0.00127 0.01923 0.03214 0.05177 -3.12070 D14 -0.01563 -0.00089 -0.00970 0.14423 0.13622 0.12059 D15 0.00912 -0.00058 0.01833 -0.07053 -0.05185 -0.04273 D16 -3.11723 -0.00020 -0.01060 0.04156 0.03260 -3.08463 Item Value Threshold Converged? Maximum Force 0.007320 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.317983 0.001800 NO RMS Displacement 0.093108 0.001200 NO Predicted change in Energy=-3.584810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738697 1.161904 0.254863 2 1 0 1.233353 2.096107 0.012889 3 1 0 0.790079 1.059892 1.334876 4 6 0 1.523520 0.016321 -0.380079 5 1 0 2.053630 0.261191 -1.286341 6 1 0 2.216212 -1.941849 -0.346113 7 1 0 1.086308 -1.475861 1.002210 8 6 0 -0.738846 1.162119 -0.254909 9 1 0 -1.234009 2.096062 -0.013031 10 1 0 -0.790091 1.060056 -1.334952 11 6 0 -1.523225 0.016181 0.379924 12 1 0 -2.053520 0.260885 1.286154 13 1 0 -2.215526 -1.942165 0.346145 14 1 0 -1.085752 -1.476228 -1.002260 15 6 0 -1.636037 -1.177311 -0.132098 16 6 0 1.636579 -1.177053 0.132032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084422 0.000000 3 H 1.086036 1.737206 0.000000 4 C 1.526911 2.136382 2.137298 0.000000 5 H 2.217125 2.393276 3.017493 1.078095 0.000000 6 H 3.489628 4.171328 3.724248 2.077355 2.400801 7 H 2.763542 3.709358 2.574580 2.080501 3.031589 8 C 1.563010 2.198549 2.208048 2.539058 3.110216 9 H 2.199087 2.467498 2.643375 3.473328 3.974499 10 H 2.207958 2.642802 3.102406 2.711819 2.954201 11 C 2.538624 3.472684 2.711575 3.140106 3.953526 12 H 3.109964 3.974013 2.954123 3.953652 4.846279 13 H 4.286141 5.321040 4.361604 4.282935 5.074000 14 H 3.445100 4.378396 3.925920 3.069709 3.599312 15 C 3.355745 4.355420 3.611527 3.386599 4.124950 16 C 2.508386 3.300055 2.677185 1.303527 2.062585 6 7 8 9 10 6 H 0.000000 7 H 1.819836 0.000000 8 C 4.286641 3.445355 0.000000 9 H 5.321624 4.378723 1.084408 0.000000 10 H 4.362005 3.926077 1.086065 1.737195 0.000000 11 C 4.283036 3.069706 1.526905 2.136344 2.137279 12 H 5.074144 3.599366 2.217085 2.393189 3.017470 13 H 4.485478 3.398524 3.489760 4.171290 3.724417 14 H 3.398572 2.955629 2.764010 3.709691 2.575041 15 C 3.933210 2.964280 2.508578 3.300117 2.677366 16 C 1.072151 1.072052 3.356202 4.355984 3.611846 11 12 13 14 15 11 C 0.000000 12 H 1.078121 0.000000 13 H 2.077388 2.400686 0.000000 14 H 2.080649 3.031662 1.819803 0.000000 15 C 1.303578 2.062556 1.072159 1.072076 0.000000 16 C 3.386683 4.125106 3.933186 2.964323 3.283258 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722617 -1.161731 -0.296926 2 1 0 1.230251 -2.095994 -0.083778 3 1 0 0.711917 -1.059686 -1.378104 4 6 0 1.542720 -0.016252 0.291943 5 1 0 2.123962 -0.261208 1.166267 6 1 0 2.232525 1.941847 0.218320 7 1 0 1.027024 1.476024 -1.062921 8 6 0 -0.723221 -1.161811 0.296836 9 1 0 -1.231553 -2.095694 0.083759 10 1 0 -0.712362 -1.059781 1.378043 11 6 0 -1.542634 -0.015770 -0.291882 12 1 0 -2.124110 -0.260387 -1.166178 13 1 0 -2.231647 1.942647 -0.218354 14 1 0 -1.026369 1.476546 1.062949 15 6 0 -1.625737 1.177716 0.225808 16 6 0 1.626316 1.177129 -0.225779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8948945 2.9247805 2.0428399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4468172982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684743333 A.U. after 11 cycles Convg = 0.4557D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004384607 -0.007431160 -0.006323132 2 1 -0.002766928 0.001148834 -0.002480806 3 1 -0.006881781 0.000173971 -0.001575089 4 6 0.005135391 0.024277700 -0.001020896 5 1 -0.002187862 -0.000493859 -0.000056726 6 1 0.001281638 -0.001170528 -0.000440339 7 1 0.003962308 0.001259316 0.003604327 8 6 -0.004372149 -0.007654964 0.006275297 9 1 0.002833946 0.001169082 0.002514807 10 1 0.006873937 0.000181212 0.001589030 11 6 -0.005244726 0.024215269 0.001000778 12 1 0.002200211 -0.000496786 0.000049921 13 1 -0.001275422 -0.001164747 0.000446275 14 1 -0.003967017 0.001280017 -0.003592652 15 6 0.003555615 -0.017621531 -0.002146548 16 6 -0.003531768 -0.017671825 0.002155752 ------------------------------------------------------------------- Cartesian Forces: Max 0.024277700 RMS 0.006964221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015492945 RMS 0.003658643 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 3.40D-04 DEPred=-3.58D-03 R=-9.49D-02 Trust test=-9.49D-02 RLast= 1.10D+00 DXMaxT set to 1.03D+00 Use linear search instead of GDIIS. Eigenvalues --- -0.02885 0.00252 0.01589 0.01595 0.01756 Eigenvalues --- 0.02096 0.02147 0.02249 0.02284 0.02330 Eigenvalues --- 0.02340 0.03463 0.04235 0.04975 0.06424 Eigenvalues --- 0.08659 0.09002 0.10578 0.12700 0.12886 Eigenvalues --- 0.13509 0.15160 0.15438 0.15982 0.16005 Eigenvalues --- 0.16039 0.16794 0.20072 0.28400 0.29838 Eigenvalues --- 0.30377 0.32244 0.33075 0.34479 0.36480 Eigenvalues --- 0.36519 0.36720 0.36912 0.41711 0.44964 Eigenvalues --- 0.46986 0.578301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94685591D-02 EMin=-2.88479049D-02 Quartic linear search produced a step of -0.53794. Iteration 1 RMS(Cart)= 0.15863311 RMS(Int)= 0.05438526 Iteration 2 RMS(Cart)= 0.04252693 RMS(Int)= 0.00842901 Iteration 3 RMS(Cart)= 0.00346015 RMS(Int)= 0.00754653 Iteration 4 RMS(Cart)= 0.00003976 RMS(Int)= 0.00754652 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00754652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04926 0.00096 -0.00136 0.01562 0.00995 2.05921 R2 2.05231 0.00279 -0.00375 0.00466 0.00488 2.05719 R3 2.88544 -0.00685 -0.02101 -0.01663 -0.03039 2.85505 R4 2.95366 0.00182 -0.00899 0.12357 0.11867 3.07233 R5 4.15567 -0.00102 -0.04061 -0.02991 -0.06390 4.09177 R6 4.17244 -0.00548 -0.04715 0.08648 0.03753 4.20997 R7 4.79730 0.00111 -0.01449 -0.03781 -0.04611 4.75120 R8 4.15466 -0.00091 -0.03960 -0.03970 -0.07297 4.08169 R9 4.17261 -0.00551 -0.04743 0.09049 0.04131 4.21391 R10 5.12413 -0.00155 -0.01714 -0.21297 -0.23995 4.88418 R11 2.03730 -0.00114 -0.00178 -0.00101 -0.00278 2.03452 R12 4.79813 0.00103 -0.01506 -0.03155 -0.04078 4.75734 R13 5.12460 -0.00157 -0.01714 -0.21310 -0.23996 4.88463 R14 5.80091 0.00148 -0.10703 0.31523 0.21064 6.01155 R15 6.39974 0.00263 -0.12691 0.17174 0.02739 6.42714 R16 2.46331 0.01549 0.01824 -0.09138 -0.06926 2.39405 R17 7.43269 -0.00187 -0.27339 -0.13682 -0.40534 7.02735 R18 2.02607 0.00302 0.00193 -0.00703 -0.00805 2.01803 R19 5.80090 0.00148 -0.10752 0.31861 0.21342 6.01432 R20 5.60168 0.00303 -0.16069 0.08300 -0.07231 5.52936 R21 2.02588 0.00114 0.00053 -0.00079 0.00023 2.02611 R22 2.04923 0.00104 -0.00132 0.01448 0.00863 2.05786 R23 2.05237 0.00276 -0.00382 0.00496 0.00508 2.05744 R24 2.88543 -0.00690 -0.02109 -0.01493 -0.02906 2.85637 R25 2.03735 -0.00115 -0.00180 -0.00113 -0.00293 2.03442 R26 2.46341 0.01541 0.01819 -0.09135 -0.06932 2.39409 R27 6.39990 0.00262 -0.12723 0.17488 0.03026 6.43016 R28 2.02609 0.00302 0.00192 -0.00709 -0.00812 2.01797 R29 7.43264 -0.00188 -0.27338 -0.13699 -0.40550 7.02715 R30 2.02593 0.00113 0.00049 -0.00076 0.00023 2.02616 R31 5.60176 0.00304 -0.16046 0.08324 -0.07188 5.52988 R32 6.20446 -0.00155 -0.22891 0.04823 -0.17935 6.02511 A1 1.85588 0.00052 0.01291 0.03697 0.03611 1.89199 A2 1.89556 0.00210 0.01304 0.03545 0.04351 1.93907 A3 1.89519 0.00374 0.01779 0.14610 0.15135 2.04654 A4 2.01738 0.00029 0.00610 0.00280 0.00243 2.01980 A5 2.17496 -0.00115 -0.00681 0.03412 0.00825 2.18322 A6 2.08925 0.00100 0.00123 -0.02476 -0.03142 2.05783 A7 1.85585 0.00052 0.01293 0.03760 0.03677 1.89261 A8 1.89553 0.00210 0.01306 0.03506 0.04329 1.93882 A9 1.89515 0.00375 0.01787 0.14603 0.15146 2.04661 A10 2.01730 0.00031 0.00609 0.00273 0.00258 2.01988 A11 2.17520 -0.00119 -0.00688 0.03456 0.00872 2.18392 A12 2.08909 0.00103 0.00131 -0.02522 -0.03156 2.05753 A13 2.12316 0.00136 0.00422 0.03759 0.04486 2.16803 A14 2.12900 -0.00281 -0.00744 -0.05781 -0.07001 2.05898 A15 2.02703 0.00168 0.00533 0.02195 0.02845 2.05548 A16 2.12320 0.00136 0.00422 0.03741 0.04468 2.16788 A17 2.12885 -0.00279 -0.00739 -0.05798 -0.07003 2.05883 A18 2.02713 0.00166 0.00527 0.02213 0.02858 2.05571 D1 -0.51159 0.00151 0.01617 -0.09501 -0.07336 -0.58495 D2 2.56890 0.00420 0.06974 0.13679 0.21897 2.78788 D3 -2.52278 -0.00221 -0.01714 -0.23501 -0.25104 -2.77382 D4 0.55771 0.00049 0.03643 -0.00321 0.04129 0.59901 D5 -3.12081 0.00009 -0.02768 -0.26948 -0.30133 2.86105 D6 0.12047 -0.00297 -0.07311 -0.29014 -0.35797 -0.23749 D7 -0.04266 0.00286 0.02786 -0.02777 -0.00207 -0.04474 D8 -3.08456 -0.00020 -0.01757 -0.04842 -0.05872 3.13990 D9 -0.51168 0.00151 0.01638 -0.09624 -0.07425 -0.58593 D10 2.56864 0.00421 0.07015 0.13307 0.21585 2.78449 D11 -2.52280 -0.00221 -0.01701 -0.23672 -0.25271 -2.77551 D12 0.55752 0.00049 0.03675 -0.00740 0.03739 0.59491 D13 -3.12070 0.00009 -0.02785 -0.26722 -0.29925 2.86324 D14 0.12059 -0.00297 -0.07328 -0.28991 -0.35788 -0.23729 D15 -0.04273 0.00287 0.02789 -0.02808 -0.00232 -0.04505 D16 -3.08463 -0.00019 -0.01754 -0.05076 -0.06095 3.13760 Item Value Threshold Converged? Maximum Force 0.015493 0.000450 NO RMS Force 0.003659 0.000300 NO Maximum Displacement 0.485749 0.001800 NO RMS Displacement 0.181912 0.001200 NO Predicted change in Energy=-2.324352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716980 1.100642 0.382164 2 1 0 1.108126 2.100844 0.197735 3 1 0 0.545882 0.990325 1.451575 4 6 0 1.567076 0.050856 -0.294506 5 1 0 2.013244 0.342525 -1.229910 6 1 0 1.997698 -1.945627 -0.603160 7 1 0 1.152378 -1.467664 0.950657 8 6 0 -0.718013 1.103659 -0.382058 9 1 0 -1.112526 2.102111 -0.199532 10 1 0 -0.544258 0.992155 -1.451055 11 6 0 -1.566277 0.051613 0.294965 12 1 0 -2.014080 0.342702 1.229708 13 1 0 -1.995986 -1.945249 0.602924 14 1 0 -1.150811 -1.466555 -0.950588 15 6 0 -1.593099 -1.175681 -0.018184 16 6 0 1.595038 -1.176405 0.018577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.088616 1.766773 0.000000 4 C 1.510827 2.157635 2.230301 0.000000 5 H 2.203140 2.439077 3.124606 1.076623 0.000000 6 H 3.448312 4.219799 3.866462 2.065586 2.372487 7 H 2.666262 3.647342 2.580789 2.007065 2.961882 8 C 1.625807 2.159935 2.229907 2.517478 2.959382 9 H 2.165272 2.255907 2.590857 3.375935 3.732059 10 H 2.227820 2.584197 3.100592 2.584837 2.647969 11 C 2.514225 3.370643 2.584597 3.188320 3.901647 12 H 2.958292 3.728834 2.649914 3.902958 4.719010 13 H 4.084896 5.115717 3.974783 4.181534 4.966600 14 H 3.443163 4.375817 3.832155 3.181177 3.655411 15 C 3.267780 4.251923 3.380387 3.401096 4.096210 16 C 2.467412 3.318063 2.801595 1.266875 2.010165 6 7 8 9 10 6 H 0.000000 7 H 1.832311 0.000000 8 C 4.089269 3.447636 0.000000 9 H 5.120605 4.381326 1.088973 0.000000 10 H 3.976308 3.833733 1.088751 1.766704 0.000000 11 C 4.183003 3.182644 1.511527 2.157535 2.231083 12 H 4.968925 3.658108 2.203778 2.439476 3.125485 13 H 4.171828 3.203311 3.449529 4.219663 3.867129 14 H 3.203643 2.986539 2.667684 3.647043 2.581400 15 C 3.718714 2.926013 2.468516 3.317793 2.802266 16 C 1.067893 1.072172 3.272523 4.257598 3.382168 11 12 13 14 15 11 C 0.000000 12 H 1.076571 0.000000 13 H 2.065659 2.372321 0.000000 14 H 2.007199 2.961813 1.832176 0.000000 15 C 1.266898 2.009962 1.067862 1.072196 0.000000 16 C 3.402695 4.098812 3.718607 2.926287 3.188349 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687630 -1.106675 0.429461 2 1 0 -1.088302 -2.107705 0.271940 3 1 0 -0.445880 -0.995436 1.485051 4 6 0 -1.582897 -0.058850 -0.189536 5 1 0 -2.089835 -0.351875 -1.093011 6 1 0 -2.036896 1.936655 -0.469696 7 1 0 -1.089042 1.461140 1.024567 8 6 0 0.693269 -1.107460 -0.428657 9 1 0 1.100951 -2.105075 -0.272378 10 1 0 0.448477 -0.996882 -1.483753 11 6 0 1.582760 -0.053459 0.189890 12 1 0 2.092387 -0.343188 1.092853 13 1 0 2.028256 1.944371 0.467659 14 1 0 1.082375 1.463231 -1.025887 15 6 0 1.586342 1.173705 -0.124891 16 6 0 -1.592259 1.168533 0.124175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0202088 2.9773591 2.1052357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6105848881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.668241001 A.U. after 12 cycles Convg = 0.9653D-08 -V/T = 2.0005 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 -0.011425006 0.014233047 -0.022054397 2 1 0.005761259 -0.005062364 0.004657993 3 1 0.004575935 -0.006037255 -0.006212350 4 6 -0.006616527 0.068043569 -0.025668525 5 1 -0.000810484 0.007034273 0.000092725 6 1 0.007262880 -0.001702405 0.000686726 7 1 -0.000624271 -0.009914937 -0.000551290 8 6 0.011530232 0.011727240 0.022058754 9 1 -0.005204544 -0.004624392 -0.004236008 10 1 -0.004851995 -0.006005375 0.006210649 11 6 0.006007341 0.068147618 0.025169061 12 1 0.000896027 0.007084070 -0.000010774 13 1 -0.007179242 -0.001714795 -0.000606110 14 1 0.000662854 -0.009894075 0.000578096 15 6 0.002252197 -0.065614396 -0.034434116 16 6 -0.002236656 -0.065699823 0.034319564 ------------------------------------------------------------------- Cartesian Forces: Max 0.068147618 RMS 0.022346238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075263010 RMS 0.015110597 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.14638482 RMS(Int)= 0.04818751 Iteration 2 RMS(Cart)= 0.04819456 RMS(Int)= 0.00173948 Iteration 3 RMS(Cart)= 0.00216545 RMS(Int)= 0.00000218 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 11 10 DE= 3.40D-04 DEPred=-2.32D-02 R=-1.46D-02 Trust test=-1.46D-02 RLast= 1.10D+00 DXMaxT set to 5.17D-01 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.53794. Iteration 1 RMS(Cart)= 0.03864970 RMS(Int)= 0.01263842 Iteration 2 RMS(Cart)= 0.01192893 RMS(Int)= 0.00311514 Iteration 3 RMS(Cart)= 0.00008534 RMS(Int)= 0.00311414 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00311414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04926 0.00096 -0.00136 0.00000 0.01083 2.06009 R2 2.05231 0.00279 -0.00375 0.00000 0.00107 2.05338 R3 2.88544 -0.00685 -0.02101 0.00000 -0.05372 2.83172 R4 2.95366 0.00182 -0.00899 0.00000 0.10841 3.06207 R5 4.15567 -0.00102 -0.04061 0.00000 -0.10785 4.04782 R6 4.17244 -0.00548 -0.04715 0.00000 -0.00990 4.16254 R7 4.79730 0.00111 -0.01449 0.00000 -0.05807 4.73924 R8 4.15466 -0.00091 -0.03960 0.00000 -0.11591 4.03875 R9 4.17261 -0.00551 -0.04743 0.00000 -0.00645 4.16616 R10 5.12413 -0.00155 -0.01714 0.00000 -0.25604 4.86809 R11 2.03730 -0.00114 -0.00178 0.00000 -0.00456 2.03275 R12 4.79813 0.00103 -0.01506 0.00000 -0.05331 4.74481 R13 5.12460 -0.00157 -0.01714 0.00000 -0.25608 4.86852 R14 5.80091 0.00148 -0.10703 0.00000 0.11195 5.91286 R15 6.39974 0.00263 -0.12691 0.00000 -0.10023 6.29951 R16 2.46331 0.01549 0.01824 0.00000 -0.05464 2.40867 R17 7.43269 -0.00187 -0.27339 0.00000 -0.68010 6.75259 R18 2.02607 0.00302 0.00193 0.00000 -0.00531 2.02076 R19 5.80090 0.00148 -0.10752 0.00000 0.11423 5.91513 R20 5.60168 0.00303 -0.16069 0.00000 -0.23662 5.36506 R21 2.02588 0.00114 0.00053 0.00000 0.00086 2.02674 R22 2.04923 0.00104 -0.00132 0.00000 0.00956 2.05880 R23 2.05237 0.00276 -0.00382 0.00000 0.00118 2.05354 R24 2.88543 -0.00690 -0.02109 0.00000 -0.05246 2.83298 R25 2.03735 -0.00115 -0.00180 0.00000 -0.00473 2.03262 R26 2.46341 0.01541 0.01819 0.00000 -0.05475 2.40866 R27 6.39990 0.00262 -0.12723 0.00000 -0.09765 6.30225 R28 2.02609 0.00302 0.00192 0.00000 -0.00539 2.02070 R29 7.43264 -0.00188 -0.27338 0.00000 -0.68025 6.75239 R30 2.02593 0.00113 0.00049 0.00000 0.00082 2.02675 R31 5.60176 0.00304 -0.16046 0.00000 -0.23595 5.36581 R32 6.20446 -0.00155 -0.22891 0.00000 -0.41092 5.79354 A1 1.85588 0.00052 0.01291 0.00000 0.04525 1.90113 A2 1.89556 0.00210 0.01304 0.00000 0.05192 1.94749 A3 1.89519 0.00374 0.01779 0.00000 0.16684 2.06203 A4 2.01738 0.00029 0.00610 0.00000 0.00489 2.02227 A5 2.17496 -0.00115 -0.00681 0.00000 -0.00296 2.17200 A6 2.08925 0.00100 0.00123 0.00000 -0.03372 2.05553 A7 1.85585 0.00052 0.01293 0.00000 0.04591 1.90175 A8 1.89553 0.00210 0.01306 0.00000 0.05172 1.94725 A9 1.89515 0.00375 0.01787 0.00000 0.16704 2.06218 A10 2.01730 0.00031 0.00609 0.00000 0.00505 2.02234 A11 2.17520 -0.00119 -0.00688 0.00000 -0.00251 2.17268 A12 2.08909 0.00103 0.00131 0.00000 -0.03377 2.05531 A13 2.12316 0.00136 0.00422 0.00000 0.05099 2.17415 A14 2.12900 -0.00281 -0.00744 0.00000 -0.08328 2.04571 A15 2.02703 0.00168 0.00533 0.00000 0.03629 2.06331 A16 2.12320 0.00136 0.00422 0.00000 0.05084 2.17404 A17 2.12885 -0.00279 -0.00739 0.00000 -0.08322 2.04564 A18 2.02713 0.00166 0.00527 0.00000 0.03637 2.06351 D1 -0.51159 0.00151 0.01617 0.00000 -0.05657 -0.56816 D2 2.56890 0.00420 0.06974 0.00000 0.28637 2.85528 D3 -2.52278 -0.00221 -0.01714 0.00000 -0.26873 -2.79151 D4 0.55771 0.00049 0.03643 0.00000 0.07422 0.63193 D5 3.16238 0.00009 -0.02768 0.00000 -0.32582 2.83655 D6 0.12047 -0.00297 -0.07311 0.00000 -0.42586 -0.30539 D7 -0.04266 0.00286 0.02786 0.00000 0.02438 -0.01828 D8 3.19862 -0.00020 -0.01757 0.00000 -0.07566 3.12297 D9 -0.51168 0.00151 0.01638 0.00000 -0.05723 -0.56891 D10 2.56864 0.00421 0.07015 0.00000 0.28367 2.85231 D11 -2.52280 -0.00221 -0.01701 0.00000 -0.27028 -2.79308 D12 0.55752 0.00049 0.03675 0.00000 0.07062 0.62814 D13 3.16249 0.00009 -0.02785 0.00000 -0.32391 2.83857 D14 0.12059 -0.00297 -0.07328 0.00000 -0.42592 -0.30534 D15 -0.04273 0.00287 0.02789 0.00000 0.02417 -0.01856 D16 3.19855 -0.00019 -0.01754 0.00000 -0.07784 3.12071 Item Value Threshold Converged? Maximum Force 0.075263 0.000450 NO RMS Force 0.015111 0.000300 NO Maximum Displacement 0.169705 0.001800 NO RMS Displacement 0.048030 0.001200 NO Predicted change in Energy=-1.487326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719757 1.105519 0.371047 2 1 0 1.095082 2.105717 0.153855 3 1 0 0.535514 1.022348 1.438680 4 6 0 1.554130 0.048807 -0.286703 5 1 0 1.992959 0.317735 -1.231267 6 1 0 1.907894 -1.975774 -0.587632 7 1 0 1.109882 -1.442230 0.979930 8 6 0 -0.720723 1.108191 -0.370995 9 1 0 -1.099140 2.106834 -0.155468 10 1 0 -0.534011 1.024035 -1.438209 11 6 0 -1.553369 0.049394 0.287099 12 1 0 -1.993694 0.317815 1.231037 13 1 0 -1.906248 -1.975455 0.587439 14 1 0 -1.108503 -1.441235 -0.979873 15 6 0 -1.531720 -1.185417 -0.028177 16 6 0 1.533564 -1.186034 0.028549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090154 0.000000 3 H 1.086601 1.771321 0.000000 4 C 1.498484 2.153066 2.227623 0.000000 5 H 2.192957 2.433439 3.122377 1.075683 0.000000 6 H 3.438765 4.227178 3.870155 2.077170 2.383629 7 H 2.648389 3.642876 2.571866 2.006217 2.960861 8 C 1.620376 2.137212 2.204637 2.510848 2.954481 9 H 2.142016 2.215918 2.527748 3.360437 3.730857 10 H 2.202722 2.521637 3.069263 2.576309 2.631969 11 C 2.507897 3.355668 2.576084 3.160031 3.867025 12 H 2.953451 3.727928 2.633699 3.868198 4.685759 13 H 4.054026 5.084481 3.958994 4.103167 4.875472 14 H 3.413719 4.326892 3.823798 3.128950 3.574387 15 C 3.236806 4.214829 3.361450 3.333559 4.016248 16 C 2.455769 3.323190 2.803840 1.274613 2.014821 6 7 8 9 10 6 H 0.000000 7 H 1.838136 0.000000 8 C 4.058004 3.417713 0.000000 9 H 5.088881 4.331831 1.089468 0.000000 10 H 3.960459 3.825212 1.086687 1.771229 0.000000 11 C 4.104485 3.130153 1.499146 2.152963 2.228386 12 H 4.877550 3.576730 2.193549 2.433765 3.123187 13 H 3.991049 3.087947 3.439904 4.227106 3.870817 14 H 3.088404 2.960078 2.649656 3.642599 2.572483 15 C 3.573318 2.839065 2.456802 3.322987 2.804512 16 C 1.069342 1.072506 3.241128 4.219949 3.363131 11 12 13 14 15 11 C 0.000000 12 H 1.075619 0.000000 13 H 2.077195 2.383475 0.000000 14 H 2.006265 2.960734 1.838003 0.000000 15 C 1.274607 2.014633 1.069306 1.072511 0.000000 16 C 3.335009 4.018593 3.573213 2.839465 3.065809 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691545 -1.113162 0.417755 2 1 0 -1.078351 -2.114188 0.226015 3 1 0 -0.437923 -1.029078 1.470992 4 6 0 -1.569260 -0.058390 -0.184346 5 1 0 -2.068499 -0.328651 -1.098028 6 1 0 -1.945902 1.965354 -0.462263 7 1 0 -1.045886 1.434158 1.049870 8 6 0 0.697235 -1.113474 -0.417054 9 1 0 1.090893 -2.111280 -0.226380 10 1 0 0.440853 -1.030235 -1.469778 11 6 0 1.569147 -0.052744 0.184660 12 1 0 2.070880 -0.319829 1.097834 13 1 0 1.937016 1.972932 0.460431 14 1 0 1.039353 1.436368 -1.051043 15 6 0 1.524498 1.181857 -0.129013 16 6 0 -1.530482 1.176654 0.128389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9835317 3.1044636 2.1560205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8721951272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.666186450 A.U. after 11 cycles Convg = 0.2502D-08 -V/T = 2.0004 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 -0.013724928 0.019423086 -0.017680018 2 1 0.007657788 -0.005453190 0.006490635 3 1 0.007444213 -0.006051584 -0.003953472 4 6 -0.005378756 0.050933413 -0.027076519 5 1 0.000322851 0.007250501 -0.000332886 6 1 0.006423039 -0.000788049 0.001189190 7 1 -0.002055993 -0.011278198 -0.001717933 8 6 0.013796326 0.017132037 0.017730060 9 1 -0.007144470 -0.005058741 -0.006100695 10 1 -0.007693051 -0.006033868 0.003919652 11 6 0.004857227 0.051090691 0.026610768 12 1 -0.000246877 0.007298333 0.000416460 13 1 -0.006347033 -0.000802242 -0.001114049 14 1 0.002103563 -0.011269465 0.001732642 15 6 -0.000837151 -0.053170737 -0.034246781 16 6 0.000823250 -0.053221987 0.034132947 ------------------------------------------------------------------- Cartesian Forces: Max 0.053221987 RMS 0.018983105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064189859 RMS 0.013462245 Search for a local minimum. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 10 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.91491. Iteration 1 RMS(Cart)= 0.14251063 RMS(Int)= 0.02467616 Iteration 2 RMS(Cart)= 0.03584078 RMS(Int)= 0.00091160 Iteration 3 RMS(Cart)= 0.00064251 RMS(Int)= 0.00057621 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00057621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00671 -0.01222 0.00000 -0.01173 2.04837 R2 2.05338 -0.00024 -0.00735 0.00000 -0.00767 2.04571 R3 2.83172 -0.00276 0.01341 0.00000 0.01259 2.84431 R4 3.06207 -0.01293 -0.11448 0.00000 -0.11497 2.94709 R5 4.04782 0.00358 0.02961 0.00000 0.02890 4.07672 R6 4.16254 -0.00834 -0.07114 0.00000 -0.07118 4.09136 R7 4.73924 -0.00215 0.02848 0.00000 0.02829 4.76753 R8 4.03875 0.00454 0.03870 0.00000 0.03802 4.07676 R9 4.16616 -0.00864 -0.07477 0.00000 -0.07481 4.09135 R10 4.86809 0.00631 0.20510 0.00000 0.20610 5.07420 R11 2.03275 0.00224 0.00115 0.00000 0.00115 2.03390 R12 4.74481 -0.00268 0.02315 0.00000 0.02299 4.76781 R13 4.86852 0.00617 0.20513 0.00000 0.20612 5.07464 R14 5.91286 0.01091 -0.28446 0.00000 -0.28434 5.62851 R15 6.29951 0.00521 -0.12414 0.00000 -0.12289 6.17662 R16 2.40867 0.06419 0.08101 0.00000 0.08067 2.48934 R17 6.75259 -0.00279 0.15726 0.00000 0.15665 6.90924 R18 2.02076 0.00379 0.00813 0.00000 0.00853 2.02930 R19 5.91513 0.01084 -0.28738 0.00000 -0.28725 5.62788 R20 5.36506 -0.00172 -0.05682 0.00000 -0.05720 5.30786 R21 2.02674 0.00221 0.00011 0.00000 0.00011 2.02685 R22 2.05880 -0.00578 -0.01099 0.00000 -0.01047 2.04832 R23 2.05354 -0.00044 -0.00757 0.00000 -0.00789 2.04565 R24 2.83298 -0.00346 0.01212 0.00000 0.01132 2.84429 R25 2.03262 0.00229 0.00127 0.00000 0.00127 2.03389 R26 2.40866 0.06410 0.08102 0.00000 0.08068 2.48934 R27 6.30225 0.00513 -0.12705 0.00000 -0.12580 6.17646 R28 2.02070 0.00387 0.00819 0.00000 0.00859 2.02929 R29 6.75239 -0.00286 0.15741 0.00000 0.15681 6.90920 R30 2.02675 0.00221 0.00009 0.00000 0.00008 2.02683 R31 5.36581 -0.00170 -0.05704 0.00000 -0.05742 5.30839 R32 5.79354 -0.00941 -0.01337 0.00000 -0.01361 5.77993 A1 1.90113 0.00562 -0.01945 0.00000 -0.01850 1.88262 A2 1.94749 -0.00204 -0.02532 0.00000 -0.02533 1.92216 A3 2.06203 -0.01970 -0.12238 0.00000 -0.12172 1.94031 A4 2.02227 -0.00663 0.00590 0.00000 0.00635 2.02862 A5 2.17200 0.00454 -0.00888 0.00000 -0.00783 2.16417 A6 2.05553 0.00520 0.03294 0.00000 0.03341 2.08894 A7 1.90175 0.00556 -0.02001 0.00000 -0.01907 1.88268 A8 1.94725 -0.00205 -0.02511 0.00000 -0.02513 1.92212 A9 2.06218 -0.01977 -0.12243 0.00000 -0.12177 1.94041 A10 2.02234 -0.00656 0.00573 0.00000 0.00616 2.02851 A11 2.17268 0.00424 -0.00939 0.00000 -0.00835 2.16433 A12 2.05531 0.00537 0.03312 0.00000 0.03358 2.08889 A13 2.17415 -0.00457 -0.03948 0.00000 -0.03965 2.13451 A14 2.04571 0.00720 0.06353 0.00000 0.06367 2.10938 A15 2.06331 -0.00262 -0.02414 0.00000 -0.02409 2.03923 A16 2.17404 -0.00454 -0.03933 0.00000 -0.03950 2.13454 A17 2.04564 0.00723 0.06357 0.00000 0.06369 2.10933 A18 2.06351 -0.00269 -0.02432 0.00000 -0.02426 2.03924 D1 -0.56816 -0.00178 0.07926 0.00000 0.07891 -0.48925 D2 2.85528 -0.01532 -0.14338 0.00000 -0.14456 2.71072 D3 -2.79151 0.00991 0.21671 0.00000 0.21663 -2.57488 D4 0.63193 -0.00362 -0.00594 0.00000 -0.00684 0.62509 D5 2.83655 0.01299 0.25102 0.00000 0.25167 3.08822 D6 -0.30539 0.01573 0.26528 0.00000 0.26531 -0.04008 D7 -0.01828 0.00096 0.02508 0.00000 0.02519 0.00691 D8 3.12297 0.00371 0.03934 0.00000 0.03883 -3.12139 D9 -0.56891 -0.00186 0.08022 0.00000 0.07986 -0.48905 D10 2.85231 -0.01524 -0.14023 0.00000 -0.14142 2.71089 D11 -2.79308 0.01000 0.21835 0.00000 0.21828 -2.57480 D12 0.62814 -0.00338 -0.00210 0.00000 -0.00299 0.62515 D13 2.83857 0.01287 0.24899 0.00000 0.24964 3.08821 D14 -0.30534 0.01577 0.26505 0.00000 0.26508 -0.04025 D15 -0.01856 0.00100 0.02533 0.00000 0.02544 0.00688 D16 3.12071 0.00390 0.04139 0.00000 0.04088 -3.12159 Item Value Threshold Converged? Maximum Force 0.064190 0.000450 NO RMS Force 0.013462 0.000300 NO Maximum Displacement 0.475547 0.001800 NO RMS Displacement 0.170899 0.001200 NO Predicted change in Energy=-6.102987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740275 1.167341 0.244685 2 1 0 1.190334 2.109158 -0.047502 3 1 0 0.748637 1.116567 1.326003 4 6 0 1.503290 0.019119 -0.359351 5 1 0 2.011782 0.221017 -1.286214 6 1 0 2.037777 -2.009185 -0.335983 7 1 0 1.007018 -1.424426 1.056572 8 6 0 -0.740443 1.167224 -0.244826 9 1 0 -1.190715 2.108838 0.047598 10 1 0 -0.748838 1.116638 -1.326123 11 6 0 -1.503030 0.018718 0.359180 12 1 0 -2.011517 0.220510 1.286067 13 1 0 -2.037018 -2.009694 0.336043 14 1 0 -1.006692 -1.424823 -1.056758 15 6 0 -1.522269 -1.198596 -0.143866 16 6 0 1.522781 -1.198155 0.143786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083949 0.000000 3 H 1.082541 1.751242 0.000000 4 C 1.505146 2.136224 2.148094 0.000000 5 H 2.203614 2.402969 3.036647 1.076292 0.000000 6 H 3.480087 4.214514 3.767546 2.097675 2.424338 7 H 2.729023 3.706588 2.568268 2.082053 3.034087 8 C 1.559534 2.157331 2.165047 2.523014 3.091042 9 H 2.157309 2.382947 2.525867 3.433685 3.949546 10 H 2.165056 2.525937 3.045686 2.685382 2.902543 11 C 2.522867 3.433590 2.685148 3.090994 3.886149 12 H 3.090845 3.949334 2.902234 3.886106 4.775308 13 H 4.220812 5.246699 4.302721 4.139255 4.899039 14 H 3.385995 4.281886 3.900948 2.978482 3.445668 15 C 3.296625 4.278871 3.560549 3.268527 3.976152 16 C 2.493605 3.329478 2.711986 1.317301 2.073179 6 7 8 9 10 6 H 0.000000 7 H 1.828556 0.000000 8 C 4.220947 3.385839 0.000000 9 H 5.246752 4.281589 1.083925 0.000000 10 H 4.303066 3.900932 1.082512 1.751236 0.000000 11 C 4.139197 2.978146 1.505134 2.136171 2.148135 12 H 4.898915 3.445291 2.203526 2.402770 3.036600 13 H 4.129840 3.182429 3.480133 4.214468 3.767780 14 H 3.182733 2.919107 2.729255 3.706781 2.568672 15 C 3.656213 2.808797 2.493702 3.329521 2.712239 16 C 1.073858 1.072561 3.296698 4.278844 3.560780 11 12 13 14 15 11 C 0.000000 12 H 1.076289 0.000000 13 H 2.097650 2.424254 0.000000 14 H 2.082076 3.034076 1.828535 0.000000 15 C 1.317300 2.073146 1.073853 1.072553 0.000000 16 C 3.268440 3.976012 3.656191 2.809078 3.058607 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724802 -1.169889 -0.287477 2 1 0 1.191235 -2.111655 -0.022029 3 1 0 0.670140 -1.119101 -1.367444 4 6 0 1.521578 -0.021582 0.271096 5 1 0 2.083236 -0.223431 1.166753 6 1 0 2.053552 2.006787 0.216666 7 1 0 0.943474 1.421920 -1.113476 8 6 0 -0.724878 -1.169958 0.287478 9 1 0 -1.191310 -2.111623 0.021768 10 1 0 -0.670261 -1.119387 1.367429 11 6 0 -1.521500 -0.021536 -0.271046 12 1 0 -2.083106 -0.223379 -1.166734 13 1 0 -2.053478 2.006810 -0.216795 14 1 0 -0.943678 1.422047 1.113595 15 6 0 -1.511543 1.195769 0.232290 16 6 0 1.511574 1.195700 -0.232297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8081672 3.1593284 2.1340281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6127135404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685255149 A.U. after 12 cycles Convg = 0.8891D-08 -V/T = 2.0015 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 -0.000117198 0.001781593 -0.000108125 2 1 0.001539794 0.000063559 0.000637865 3 1 0.000746273 -0.000638937 0.000676896 4 6 0.003048823 -0.002702769 -0.000336299 5 1 -0.000409819 0.000250223 -0.000191424 6 1 0.000378064 0.000447845 -0.000065122 7 1 0.002444484 -0.001548446 0.000216400 8 6 0.000142267 0.001743696 0.000124465 9 1 -0.001544168 0.000078363 -0.000638437 10 1 -0.000748340 -0.000643184 -0.000696270 11 6 -0.003074486 -0.002702070 0.000340879 12 1 0.000411094 0.000245942 0.000199082 13 1 -0.000378797 0.000444166 0.000067391 14 1 -0.002430246 -0.001548136 -0.000217784 15 6 -0.003987959 0.002369400 -0.001952611 16 6 0.003980212 0.002358754 0.001943094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003987959 RMS 0.001560131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001634821 RMS 0.000747412 Search for a local minimum. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 14 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.01493 0.01595 0.01749 0.01782 Eigenvalues --- 0.02084 0.02134 0.02277 0.02319 0.02339 Eigenvalues --- 0.02556 0.03386 0.04263 0.04563 0.07434 Eigenvalues --- 0.08751 0.09893 0.11915 0.13187 0.13512 Eigenvalues --- 0.14186 0.15137 0.15146 0.15917 0.15984 Eigenvalues --- 0.16042 0.19366 0.20152 0.28835 0.30574 Eigenvalues --- 0.30750 0.33025 0.33431 0.35706 0.36480 Eigenvalues --- 0.36634 0.36807 0.37092 0.42317 0.44830 Eigenvalues --- 0.46996 0.719651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.10289324D-03 EMin= 2.78306059D-03 Quartic linear search produced a step of 0.01896. Maximum step size ( 0.517) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03735324 RMS(Int)= 0.00422986 Iteration 2 RMS(Cart)= 0.00429691 RMS(Int)= 0.00006890 Iteration 3 RMS(Cart)= 0.00001112 RMS(Int)= 0.00006819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04837 -0.00013 0.00003 0.00183 0.00178 2.05014 R2 2.04571 0.00011 0.00001 0.00235 0.00241 2.04811 R3 2.84431 0.00104 -0.00004 0.00798 0.00803 2.85234 R4 2.94709 -0.00038 0.00019 0.00573 0.00593 2.95302 R5 4.07672 0.00089 -0.00007 0.01612 0.01616 4.09288 R6 4.09136 0.00072 0.00012 0.01943 0.01954 4.11090 R7 4.76753 0.00043 -0.00005 0.01431 0.01418 4.78171 R8 4.07676 0.00090 -0.00008 0.01779 0.01782 4.09458 R9 4.09135 0.00070 0.00013 0.01893 0.01905 4.11039 R10 5.07420 0.00025 -0.00034 0.00083 0.00039 5.07459 R11 2.03390 0.00002 0.00000 0.00042 0.00042 2.03431 R12 4.76781 0.00041 -0.00004 0.01296 0.01285 4.78065 R13 5.07464 0.00024 -0.00034 0.00018 -0.00025 5.07438 R14 5.62851 0.00142 0.00050 0.12347 0.12396 5.75247 R15 6.17662 0.00045 0.00024 0.11735 0.11767 6.29429 R16 2.48934 -0.00163 -0.00015 -0.00452 -0.00472 2.48462 R17 6.90924 0.00096 -0.00029 0.22815 0.22786 7.13710 R18 2.02930 -0.00076 -0.00001 -0.00055 -0.00056 2.02874 R19 5.62788 0.00143 0.00051 0.12317 0.12366 5.75154 R20 5.30786 0.00111 0.00009 0.17235 0.17255 5.48041 R21 2.02685 -0.00046 0.00000 0.00049 0.00049 2.02734 R22 2.04832 -0.00011 0.00003 0.00184 0.00179 2.05011 R23 2.04565 0.00012 0.00001 0.00240 0.00245 2.04811 R24 2.84429 0.00103 -0.00004 0.00798 0.00803 2.85232 R25 2.03389 0.00002 0.00000 0.00043 0.00043 2.03432 R26 2.48934 -0.00163 -0.00015 -0.00457 -0.00476 2.48457 R27 6.17646 0.00045 0.00025 0.11683 0.11716 6.29361 R28 2.02929 -0.00076 -0.00001 -0.00054 -0.00055 2.02874 R29 6.90920 0.00096 -0.00029 0.22812 0.22784 7.13704 R30 2.02683 -0.00045 0.00000 0.00051 0.00052 2.02735 R31 5.30839 0.00110 0.00009 0.17205 0.17225 5.48064 R32 5.77993 0.00115 0.00002 0.19091 0.19071 5.97063 A1 1.88262 0.00030 0.00005 -0.00534 -0.00537 1.87725 A2 1.92216 -0.00062 0.00004 -0.00706 -0.00698 1.91518 A3 1.94031 -0.00114 0.00023 -0.00507 -0.00492 1.93539 A4 2.02862 -0.00029 0.00000 -0.00421 -0.00424 2.02438 A5 2.16417 -0.00018 0.00004 0.00279 0.00277 2.16694 A6 2.08894 0.00048 -0.00005 0.00225 0.00217 2.09111 A7 1.88268 0.00029 0.00005 -0.00536 -0.00539 1.87729 A8 1.92212 -0.00062 0.00004 -0.00697 -0.00689 1.91523 A9 1.94041 -0.00114 0.00023 -0.00515 -0.00500 1.93542 A10 2.02851 -0.00027 0.00000 -0.00408 -0.00411 2.02440 A11 2.16433 -0.00020 0.00004 0.00258 0.00257 2.16690 A12 2.08889 0.00048 -0.00005 0.00231 0.00223 2.09112 A13 2.13451 -0.00092 0.00007 -0.00270 -0.00262 2.13189 A14 2.10938 0.00131 -0.00011 0.00217 0.00201 2.11140 A15 2.03923 -0.00040 0.00004 0.00049 0.00055 2.03978 A16 2.13454 -0.00092 0.00007 -0.00274 -0.00266 2.13188 A17 2.10933 0.00131 -0.00011 0.00223 0.00207 2.11140 A18 2.03924 -0.00040 0.00004 0.00047 0.00053 2.03977 D1 -0.48925 -0.00086 -0.00015 -0.02468 -0.02476 -0.51401 D2 2.71072 -0.00110 0.00023 -0.04151 -0.04115 2.66956 D3 -2.57488 -0.00009 -0.00038 -0.01016 -0.01051 -2.58539 D4 0.62509 -0.00034 -0.00001 -0.02699 -0.02690 0.59818 D5 3.08822 -0.00016 -0.00043 0.01789 0.01745 3.10568 D6 -0.04008 0.00036 -0.00047 0.02195 0.02156 -0.01851 D7 0.00691 -0.00039 -0.00004 0.00071 0.00067 0.00758 D8 -3.12139 0.00013 -0.00008 0.00477 0.00478 -3.11661 D9 -0.48905 -0.00086 -0.00015 -0.02473 -0.02481 -0.51387 D10 2.71089 -0.00111 0.00022 -0.04108 -0.04073 2.67016 D11 -2.57480 -0.00010 -0.00039 -0.01019 -0.01055 -2.58535 D12 0.62515 -0.00034 -0.00001 -0.02654 -0.02647 0.59868 D13 3.08821 -0.00016 -0.00043 0.01747 0.01703 3.10525 D14 -0.04025 0.00036 -0.00047 0.02200 0.02161 -0.01864 D15 0.00688 -0.00039 -0.00004 0.00078 0.00074 0.00762 D16 -3.12159 0.00013 -0.00008 0.00532 0.00532 -3.11627 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.143552 0.001800 NO RMS Displacement 0.040640 0.001200 NO Predicted change in Energy=-1.310994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738848 1.158323 0.254110 2 1 0 1.195238 2.104914 -0.015440 3 1 0 0.743890 1.089151 1.335704 4 6 0 1.519516 0.022594 -0.361477 5 1 0 2.022024 0.243084 -1.287624 6 1 0 2.113499 -1.984963 -0.343934 7 1 0 1.061103 -1.438257 1.048250 8 6 0 -0.738811 1.157678 -0.254288 9 1 0 -1.194858 2.104302 0.015660 10 1 0 -0.744189 1.088761 -1.335892 11 6 0 -1.519459 0.021951 0.361296 12 1 0 -2.021684 0.242313 1.287629 13 1 0 -2.112983 -1.985722 0.343931 14 1 0 -1.060939 -1.438819 -1.048447 15 6 0 -1.573582 -1.192845 -0.138694 16 6 0 1.573757 -1.192216 0.138526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084889 0.000000 3 H 1.083815 1.749594 0.000000 4 C 1.509394 2.135639 2.149317 0.000000 5 H 2.204801 2.401758 3.038306 1.076512 0.000000 6 H 3.482466 4.204546 3.761275 2.093659 2.421386 7 H 2.734361 3.701823 2.563405 2.081240 3.034235 8 C 1.562673 2.166761 2.175126 2.529812 3.086499 9 H 2.165861 2.390299 2.555737 3.441448 3.938402 10 H 2.175395 2.556861 3.058072 2.685248 2.892997 11 C 2.530372 3.442419 2.685356 3.123743 3.912791 12 H 3.086709 3.939018 2.892723 3.912534 4.794111 13 H 4.245707 5.273213 4.312793 4.210224 4.972708 14 H 3.417753 4.326140 3.915638 3.044078 3.520038 15 C 3.321087 4.307757 3.570999 3.330793 4.038603 16 C 2.497092 3.322357 2.706760 1.314804 2.072422 6 7 8 9 10 6 H 0.000000 7 H 1.828825 0.000000 8 C 4.244986 3.416896 0.000000 9 H 5.272250 4.324965 1.084872 0.000000 10 H 4.312556 3.915231 1.083811 1.749605 0.000000 11 C 4.209921 3.043586 1.509381 2.135654 2.149319 12 H 4.972172 3.519260 2.204805 2.401780 3.038310 13 H 4.282091 3.297060 3.482410 4.204641 3.761362 14 H 3.297221 2.983153 2.734274 3.701886 2.563516 15 C 3.776790 2.900109 2.497031 3.322414 2.706825 16 C 1.073563 1.072822 3.320283 4.306664 3.570663 11 12 13 14 15 11 C 0.000000 12 H 1.076514 0.000000 13 H 2.093638 2.421371 0.000000 14 H 2.081216 3.034219 1.828829 0.000000 15 C 1.314780 2.072407 1.073561 1.072826 0.000000 16 C 3.330437 4.038007 3.776756 2.900231 3.159524 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724210 -1.160578 -0.294748 2 1 0 1.195395 -2.106893 -0.050907 3 1 0 0.669190 -1.091472 -1.374957 4 6 0 1.537184 -0.024367 0.276537 5 1 0 2.090433 -0.244511 1.173381 6 1 0 2.128131 1.983527 0.225999 7 1 0 1.000420 1.436134 -1.105628 8 6 0 -0.722963 -1.160742 0.294859 9 1 0 -1.192745 -2.107641 0.050662 10 1 0 -0.668356 -1.091758 1.375093 11 6 0 -1.537214 -0.025497 -0.276496 12 1 0 -2.089939 -0.246204 -1.173528 13 1 0 -2.130007 1.981838 -0.226288 14 1 0 -1.002012 1.435623 1.105586 15 6 0 -1.564205 1.189299 0.225688 16 6 0 1.562902 1.190443 -0.225744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8519465 3.0446085 2.0919041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6008551595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686715427 A.U. after 10 cycles Convg = 0.8685D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075021 0.000797717 -0.001445488 2 1 0.000406937 -0.000194683 0.000230217 3 1 -0.000449331 -0.000741591 -0.000302203 4 6 0.001884318 0.001933380 -0.000318943 5 1 -0.000442084 0.000016664 -0.000081436 6 1 0.000103180 -0.000004209 -0.000106406 7 1 0.002390673 -0.001281706 0.000443256 8 6 0.000073098 0.001088597 0.001455739 9 1 -0.000531970 -0.000198166 -0.000277542 10 1 0.000477735 -0.000743510 0.000307271 11 6 -0.001769169 0.001953362 0.000384199 12 1 0.000430776 0.000023323 0.000069341 13 1 -0.000119662 -0.000000186 0.000095808 14 1 -0.002393725 -0.001281881 -0.000443389 15 6 -0.002446353 -0.000699719 -0.002223674 16 6 0.002460597 -0.000667393 0.002213249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460597 RMS 0.001129891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001527754 RMS 0.000549192 Search for a local minimum. Step number 15 out of a maximum of 76 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 10 14 15 DE= -1.46D-03 DEPred=-1.31D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 8.7030D-01 1.5527D+00 Trust test= 1.11D+00 RLast= 5.18D-01 DXMaxT set to 8.70D-01 Eigenvalues --- 0.00186 0.01491 0.01559 0.01593 0.01752 Eigenvalues --- 0.02087 0.02135 0.02277 0.02324 0.02338 Eigenvalues --- 0.02618 0.03420 0.04422 0.04636 0.07464 Eigenvalues --- 0.08726 0.09960 0.11787 0.13155 0.13515 Eigenvalues --- 0.13913 0.15167 0.15249 0.15959 0.15992 Eigenvalues --- 0.16068 0.19110 0.20204 0.29221 0.30356 Eigenvalues --- 0.30695 0.32874 0.33343 0.36030 0.36480 Eigenvalues --- 0.36653 0.36806 0.37095 0.42368 0.44772 Eigenvalues --- 0.47018 0.845561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.51781860D-04. DIIS coeffs: 2.77879 -1.77879 Maximum step size ( 0.870) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.05446837 RMS(Int)= 0.03537915 Iteration 2 RMS(Cart)= 0.02368810 RMS(Int)= 0.00033804 Iteration 3 RMS(Cart)= 0.00025592 RMS(Int)= 0.00028815 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00028815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05014 -0.00026 0.00231 -0.00077 0.00117 2.05131 R2 2.04811 0.00020 0.00313 -0.00234 0.00094 2.04905 R3 2.85234 -0.00045 0.01043 -0.00549 0.00537 2.85771 R4 2.95302 -0.00031 0.00771 -0.00711 0.00067 2.95370 R5 4.09288 0.00045 0.02101 -0.00890 0.01266 4.10554 R6 4.11090 -0.00063 0.02539 -0.02023 0.00512 4.11602 R7 4.78171 0.00021 0.01843 -0.01097 0.00724 4.78895 R8 4.09458 0.00028 0.02316 -0.02326 0.00041 4.09500 R9 4.11039 -0.00058 0.02475 -0.01614 0.00864 4.11904 R10 5.07459 -0.00008 0.00051 -0.03148 -0.03149 5.04310 R11 2.03431 -0.00013 0.00054 -0.00057 -0.00003 2.03428 R12 4.78065 0.00032 0.01670 -0.00078 0.01566 4.79631 R13 5.07438 -0.00006 -0.00033 -0.02782 -0.02863 5.04575 R14 5.75247 0.00142 0.16111 0.07027 0.23103 5.98350 R15 6.29429 0.00045 0.15293 0.04107 0.19423 6.48851 R16 2.48462 0.00148 -0.00613 0.00277 -0.00341 2.48121 R17 7.13710 0.00021 0.29615 0.06463 0.36084 7.49794 R18 2.02874 -0.00004 -0.00072 0.00083 0.00006 2.02880 R19 5.75154 0.00144 0.16072 0.07447 0.23484 5.98638 R20 5.48041 0.00124 0.22427 0.08558 0.31041 5.79083 R21 2.02734 -0.00024 0.00064 0.00042 0.00107 2.02841 R22 2.05011 -0.00035 0.00233 -0.00120 0.00072 2.05083 R23 2.04811 0.00022 0.00319 -0.00230 0.00108 2.04918 R24 2.85232 -0.00037 0.01043 -0.00494 0.00588 2.85820 R25 2.03432 -0.00014 0.00055 -0.00061 -0.00006 2.03426 R26 2.48457 0.00153 -0.00619 0.00305 -0.00320 2.48137 R27 6.29361 0.00048 0.15227 0.04552 0.19799 6.49160 R28 2.02874 -0.00005 -0.00072 0.00081 0.00005 2.02879 R29 7.13704 0.00022 0.29612 0.06479 0.36098 7.49802 R30 2.02735 -0.00024 0.00067 0.00038 0.00106 2.02841 R31 5.48064 0.00124 0.22388 0.08631 0.31075 5.79140 R32 5.97063 0.00044 0.24786 0.06529 0.31247 6.28311 A1 1.87725 0.00040 -0.00698 0.00568 -0.00153 1.87572 A2 1.91518 -0.00012 -0.00907 0.00225 -0.00656 1.90862 A3 1.93539 -0.00104 -0.00639 0.00343 -0.00321 1.93218 A4 2.02438 -0.00018 -0.00551 -0.00052 -0.00611 2.01826 A5 2.16694 0.00003 0.00361 0.00357 0.00717 2.17411 A6 2.09111 0.00015 0.00282 -0.00349 -0.00077 2.09034 A7 1.87729 0.00041 -0.00700 0.00564 -0.00159 1.87571 A8 1.91523 -0.00013 -0.00896 0.00163 -0.00704 1.90819 A9 1.93542 -0.00104 -0.00650 0.00349 -0.00330 1.93212 A10 2.02440 -0.00021 -0.00534 -0.00107 -0.00647 2.01792 A11 2.16690 0.00008 0.00334 0.00468 0.00795 2.17485 A12 2.09112 0.00013 0.00290 -0.00390 -0.00109 2.09003 A13 2.13189 -0.00043 -0.00340 0.00047 -0.00295 2.12894 A14 2.11140 0.00073 0.00262 -0.00025 0.00239 2.11378 A15 2.03978 -0.00030 0.00071 -0.00011 0.00057 2.04035 A16 2.13188 -0.00043 -0.00345 0.00060 -0.00287 2.12902 A17 2.11140 0.00072 0.00270 -0.00062 0.00212 2.11352 A18 2.03977 -0.00029 0.00069 0.00007 0.00073 2.04050 D1 -0.51401 -0.00041 -0.03218 -0.01276 -0.04472 -0.55873 D2 2.66956 -0.00043 -0.05349 -0.00067 -0.05362 2.61595 D3 -2.58539 -0.00019 -0.01366 -0.02332 -0.03677 -2.62217 D4 0.59818 -0.00022 -0.03497 -0.01122 -0.04568 0.55251 D5 3.10568 -0.00009 0.02268 -0.01337 0.00917 3.11484 D6 -0.01851 0.00026 0.02803 -0.01741 0.01075 -0.00776 D7 0.00758 -0.00011 0.00087 -0.00091 0.00003 0.00761 D8 -3.11661 0.00024 0.00622 -0.00495 0.00162 -3.11499 D9 -0.51387 -0.00041 -0.03225 -0.01355 -0.04556 -0.55943 D10 2.67016 -0.00046 -0.05294 -0.00558 -0.05795 2.61221 D11 -2.58535 -0.00019 -0.01372 -0.02371 -0.03721 -2.62256 D12 0.59868 -0.00025 -0.03440 -0.01573 -0.04960 0.54908 D13 3.10525 -0.00007 0.02214 -0.00974 0.01225 3.11750 D14 -0.01864 0.00027 0.02809 -0.01681 0.01141 -0.00723 D15 0.00762 -0.00012 0.00097 -0.00155 -0.00051 0.00711 D16 -3.11627 0.00022 0.00692 -0.00863 -0.00135 -3.11761 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.220038 0.001800 NO RMS Displacement 0.068767 0.001200 NO Predicted change in Energy=-1.294989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732430 1.138030 0.271185 2 1 0 1.186597 2.096293 0.039260 3 1 0 0.719287 1.036772 1.350676 4 6 0 1.547310 0.031357 -0.359772 5 1 0 2.032895 0.281330 -1.287437 6 1 0 2.229938 -1.944455 -0.368016 7 1 0 1.163638 -1.461877 1.038428 8 6 0 -0.733606 1.141064 -0.270841 9 1 0 -1.191566 2.097683 -0.040782 10 1 0 -0.718489 1.038579 -1.350261 11 6 0 -1.546096 0.032331 0.360194 12 1 0 -2.033470 0.282023 1.286983 13 1 0 -2.228032 -1.943749 0.367752 14 1 0 -1.161746 -1.460669 -1.038410 15 6 0 -1.656387 -1.181826 -0.127511 16 6 0 1.658669 -1.182637 0.127862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085506 0.000000 3 H 1.084310 1.749508 0.000000 4 C 1.512237 2.133846 2.149910 0.000000 5 H 2.203281 2.402173 3.042352 1.076496 0.000000 6 H 3.486089 4.193098 3.758148 2.090426 2.416253 7 H 2.744835 3.695867 2.556989 2.081325 3.033814 8 C 1.563030 2.166980 2.179700 2.538097 3.070202 9 H 2.172560 2.379510 2.590955 3.445707 3.905181 10 H 2.178106 2.584353 3.059782 2.670095 2.854381 11 C 2.534201 3.439557 2.668692 3.176085 3.947895 12 H 3.068354 3.900926 2.855061 3.949256 4.812792 13 H 4.274462 5.299956 4.305384 4.322446 5.083909 14 H 3.472200 4.396369 3.934873 3.166334 3.647233 15 C 3.353675 4.342399 3.570859 3.433574 4.134859 16 C 2.502789 3.313922 2.702497 1.313000 2.070343 6 7 8 9 10 6 H 0.000000 7 H 1.829743 0.000000 8 C 4.279306 3.476927 0.000000 9 H 5.305906 4.402516 1.085253 0.000000 10 H 4.307727 3.937070 1.084380 1.749354 0.000000 11 C 4.323934 3.167857 1.512493 2.133577 2.150146 12 H 5.086538 3.650270 2.203274 2.401746 3.042468 13 H 4.518279 3.490764 3.486716 4.192175 3.758267 14 H 3.490988 3.117799 2.746176 3.695675 2.557336 15 C 3.967740 3.064373 2.503575 3.313421 2.702770 16 C 1.073596 1.073387 3.358799 4.348882 3.573448 11 12 13 14 15 11 C 0.000000 12 H 1.076483 0.000000 13 H 2.090451 2.415968 0.000000 14 H 2.081554 3.033863 1.829651 0.000000 15 C 1.313087 2.070227 1.073588 1.073387 0.000000 16 C 3.435207 4.137714 3.967780 3.064675 3.324877 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714882 -1.141759 -0.308744 2 1 0 1.178425 -2.101033 -0.100787 3 1 0 0.646382 -1.040051 -1.386098 4 6 0 1.563433 -0.036991 0.279736 5 1 0 2.095626 -0.288314 1.181097 6 1 0 2.249625 1.937427 0.253389 7 1 0 1.111338 1.457568 -1.096424 8 6 0 -0.721304 -1.142029 0.308046 9 1 0 -1.192461 -2.097625 0.101597 10 1 0 -0.650420 -1.039998 1.385286 11 6 0 -1.562935 -0.031400 -0.279998 12 1 0 -2.097892 -0.279738 -1.180535 13 1 0 -2.240307 1.946063 -0.251865 14 1 0 -1.104026 1.460266 1.097390 15 6 0 -1.645481 1.182786 0.213088 16 6 0 1.652023 1.176966 -0.212636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9383826 2.8724304 2.0271681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1870763965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688216546 A.U. after 10 cycles Convg = 0.6301D-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 0.000539695 0.001186589 -0.001738093 2 1 0.000333734 -0.000417679 0.000312212 3 1 -0.000889729 -0.000596237 -0.000696131 4 6 -0.000274621 0.004946021 -0.001001638 5 1 -0.000327148 -0.000046525 -0.000188787 6 1 -0.000136507 -0.000182994 0.000114454 7 1 0.002087521 -0.001050458 0.000427456 8 6 -0.000441491 -0.001081680 0.001642888 9 1 0.000369354 -0.000172208 0.000047472 10 1 0.000703582 -0.000577047 0.000690216 11 6 -0.000506516 0.004972336 0.000577502 12 1 0.000415774 -0.000078406 0.000278969 13 1 0.000231120 -0.000222328 -0.000038545 14 1 -0.002045236 -0.001038141 -0.000406962 15 6 -0.000924890 -0.002748895 -0.002690326 16 6 0.000865357 -0.002892346 0.002669313 ------------------------------------------------------------------- Cartesian Forces: Max 0.004972336 RMS 0.001490658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004043453 RMS 0.000864489 Search for a local minimum. Step number 16 out of a maximum of 76 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 11 15 16 DE= -1.50D-03 DEPred=-1.29D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 8.70D-01 DXNew= 1.4637D+00 2.6109D+00 Trust test= 1.16D+00 RLast= 8.70D-01 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00121 0.01247 0.01589 0.01667 0.01770 Eigenvalues --- 0.02095 0.02215 0.02284 0.02329 0.02339 Eigenvalues --- 0.02940 0.03507 0.04197 0.04691 0.07504 Eigenvalues --- 0.08653 0.10004 0.11508 0.13120 0.13552 Eigenvalues --- 0.13897 0.15209 0.15422 0.15995 0.16027 Eigenvalues --- 0.16142 0.19226 0.20291 0.28969 0.30058 Eigenvalues --- 0.30637 0.32739 0.33250 0.36057 0.36480 Eigenvalues --- 0.36806 0.36814 0.37086 0.41885 0.44648 Eigenvalues --- 0.46994 0.740001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.36556848D-04. DIIS coeffs: 1.92338 -0.87040 -0.05298 Iteration 1 RMS(Cart)= 0.06061978 RMS(Int)= 0.05972004 Iteration 2 RMS(Cart)= 0.03518379 RMS(Int)= 0.00611127 Iteration 3 RMS(Cart)= 0.01009908 RMS(Int)= 0.00040838 Iteration 4 RMS(Cart)= 0.00005285 RMS(Int)= 0.00040545 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05131 -0.00078 0.00117 -0.00261 -0.00206 2.04925 R2 2.04905 0.00027 0.00099 -0.00178 -0.00042 2.04863 R3 2.85771 -0.00107 0.00539 -0.00564 0.00013 2.85785 R4 2.95370 -0.00009 0.00094 0.00094 0.00232 2.95602 R5 4.10554 -0.00042 0.01255 -0.05588 -0.04290 4.06265 R6 4.11602 -0.00086 0.00576 0.00285 0.00889 4.12491 R7 4.78895 0.00042 0.00743 0.02929 0.03621 4.82515 R8 4.09500 0.00067 0.00133 0.03878 0.04094 4.13594 R9 4.11904 -0.00120 0.00899 -0.02436 -0.01569 4.10334 R10 5.04310 -0.00004 -0.02906 -0.00540 -0.03493 5.00816 R11 2.03428 0.00000 -0.00001 0.00001 0.00000 2.03428 R12 4.79631 -0.00030 0.01514 -0.03690 -0.02193 4.77438 R13 5.04575 -0.00021 -0.02645 -0.02988 -0.05700 4.98875 R14 5.98350 0.00113 0.21990 0.10457 0.32352 6.30703 R15 6.48851 0.00032 0.18558 0.04168 0.22728 6.71580 R16 2.48121 0.00404 -0.00340 0.00813 0.00478 2.48599 R17 7.49794 -0.00051 0.34527 0.04289 0.38844 7.88638 R18 2.02880 0.00035 0.00003 0.00064 0.00048 2.02928 R19 5.98638 0.00105 0.22340 0.07747 0.30011 6.28650 R20 5.79083 0.00137 0.29577 0.15278 0.44927 6.24010 R21 2.02841 -0.00013 0.00101 -0.00019 0.00082 2.02923 R22 2.05083 0.00001 0.00076 0.00070 0.00115 2.05198 R23 2.04918 0.00008 0.00112 -0.00255 -0.00143 2.04775 R24 2.85820 -0.00171 0.00586 -0.00917 -0.00255 2.85565 R25 2.03426 0.00003 -0.00003 0.00017 0.00013 2.03439 R26 2.48137 0.00383 -0.00321 0.00657 0.00359 2.48496 R27 6.49160 0.00016 0.18902 0.01323 0.20242 6.69402 R28 2.02879 0.00043 0.00002 0.00074 0.00056 2.02935 R29 7.49802 -0.00060 0.34540 0.04187 0.38755 7.88557 R30 2.02841 -0.00012 0.00101 -0.00012 0.00087 2.02928 R31 5.79140 0.00136 0.29607 0.14836 0.44509 6.23648 R32 6.28311 -0.00020 0.29864 0.06591 0.36409 6.64719 A1 1.87572 0.00035 -0.00170 0.00603 0.00419 1.87991 A2 1.90862 0.00011 -0.00643 -0.00007 -0.00597 1.90264 A3 1.93218 -0.00080 -0.00323 0.00455 0.00086 1.93305 A4 2.01826 -0.00006 -0.00587 -0.00059 -0.00642 2.01185 A5 2.17411 -0.00001 0.00677 0.00274 0.00938 2.18349 A6 2.09034 0.00007 -0.00060 -0.00238 -0.00294 2.08740 A7 1.87571 0.00030 -0.00175 0.00657 0.00465 1.88035 A8 1.90819 0.00018 -0.00686 0.00407 -0.00256 1.90564 A9 1.93212 -0.00080 -0.00331 0.00429 0.00085 1.93297 A10 2.01792 0.00011 -0.00620 0.00264 -0.00386 2.01406 A11 2.17485 -0.00035 0.00747 -0.00420 0.00358 2.17843 A12 2.09003 0.00024 -0.00088 0.00067 -0.00054 2.08950 A13 2.12894 -0.00003 -0.00286 0.00013 -0.00298 2.12595 A14 2.11378 0.00034 0.00231 0.00190 0.00477 2.11855 A15 2.04035 -0.00031 0.00056 -0.00197 -0.00172 2.03863 A16 2.12902 -0.00005 -0.00279 -0.00085 -0.00384 2.12518 A17 2.11352 0.00043 0.00206 0.00440 0.00672 2.12025 A18 2.04050 -0.00038 0.00070 -0.00318 -0.00274 2.03776 D1 -0.55873 -0.00015 -0.04260 -0.03575 -0.07811 -0.63684 D2 2.61595 -0.00030 -0.05169 -0.02787 -0.07877 2.53718 D3 -2.62217 -0.00016 -0.03451 -0.04584 -0.08008 -2.70225 D4 0.55251 -0.00031 -0.04360 -0.03796 -0.08073 0.47177 D5 3.11484 0.00030 0.00939 -0.00316 0.00579 3.12063 D6 -0.00776 0.00037 0.01107 -0.02707 -0.01614 -0.02390 D7 0.00761 0.00015 0.00006 0.00499 0.00516 0.01277 D8 -3.11499 0.00022 0.00175 -0.01892 -0.01677 -3.13176 D9 -0.55943 -0.00016 -0.04339 -0.03057 -0.07385 -0.63328 D10 2.61221 -0.00011 -0.05567 0.00423 -0.05091 2.56130 D11 -2.62256 -0.00016 -0.03492 -0.04372 -0.07848 -2.70104 D12 0.54908 -0.00011 -0.04720 -0.00892 -0.05554 0.49354 D13 3.11750 0.00015 0.01221 -0.02666 -0.01485 3.10265 D14 -0.00723 0.00034 0.01168 -0.03143 -0.02001 -0.02723 D15 0.00711 0.00020 -0.00043 0.00945 0.00907 0.01618 D16 -3.11761 0.00040 -0.00096 0.00468 0.00391 -3.11371 Item Value Threshold Converged? Maximum Force 0.004043 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.289396 0.001800 NO RMS Displacement 0.080557 0.001200 NO Predicted change in Energy=-8.735505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730450 1.128014 0.287810 2 1 0 1.191073 2.091909 0.101548 3 1 0 0.681475 0.987905 1.361691 4 6 0 1.570672 0.047815 -0.355828 5 1 0 2.020710 0.315015 -1.296526 6 1 0 2.341997 -1.895214 -0.384016 7 1 0 1.305472 -1.463917 1.059608 8 6 0 -0.722910 1.105333 -0.290238 9 1 0 -1.159588 2.079550 -0.091969 10 1 0 -0.686746 0.972346 -1.365061 11 6 0 -1.577574 0.037855 0.352882 12 1 0 -2.015505 0.305061 1.299342 13 1 0 -2.350739 -1.904379 0.384166 14 1 0 -1.314888 -1.473891 -1.060873 15 6 0 -1.760198 -1.170786 -0.131909 16 6 0 1.747669 -1.162367 0.128684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084417 0.000000 3 H 1.084089 1.751135 0.000000 4 C 1.512307 2.128757 2.150421 0.000000 5 H 2.199059 2.408373 3.051630 1.076496 0.000000 6 H 3.491180 4.178222 3.757286 2.090717 2.412677 7 H 2.764857 3.684409 2.547952 2.087852 3.037686 8 C 1.564260 2.188643 2.171395 2.526492 3.027321 9 H 2.149860 2.358646 2.587340 3.413486 3.831297 10 H 2.182810 2.632597 3.050811 2.639932 2.786952 11 C 2.553361 3.456546 2.650207 3.227045 3.967998 12 H 3.039854 3.861305 2.782780 3.958083 4.798923 13 H 4.324167 5.347394 4.302928 4.442535 5.182664 14 H 3.573830 4.510653 3.989326 3.337534 3.792352 15 C 3.415256 4.405642 3.585047 3.553846 4.226015 16 C 2.511155 3.301643 2.698285 1.315531 2.070853 6 7 8 9 10 6 H 0.000000 7 H 1.828784 0.000000 8 C 4.290190 3.540829 0.000000 9 H 5.305199 4.467529 1.085862 0.000000 10 H 4.284697 3.972824 1.083622 1.752211 0.000000 11 C 4.432020 3.326670 1.511146 2.130991 2.148993 12 H 5.163596 3.770364 2.199545 2.411877 3.051214 13 H 4.755203 3.744076 3.487551 4.185360 3.755557 14 H 3.742787 3.370880 2.756214 3.686439 2.543849 15 C 4.173291 3.302117 2.506343 3.305603 2.695547 16 C 1.073849 1.073820 3.379603 4.360144 3.565761 11 12 13 14 15 11 C 0.000000 12 H 1.076555 0.000000 13 H 2.090702 2.414861 0.000000 14 H 2.086404 3.037458 1.829329 0.000000 15 C 1.314985 2.071663 1.073886 1.073847 0.000000 16 C 3.542320 4.205384 4.172865 3.300205 3.517544 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733589 -1.120919 0.316300 2 1 0 -1.213838 -2.078366 0.147140 3 1 0 -0.638506 -0.984350 1.387541 4 6 0 -1.585755 -0.028378 -0.289703 5 1 0 -2.077656 -0.287283 -1.211573 6 1 0 -2.332600 1.924379 -0.281753 7 1 0 -1.242947 1.476024 1.116848 8 6 0 0.694825 -1.115172 -0.321280 9 1 0 1.126788 -2.095399 -0.143353 10 1 0 0.616005 -0.978828 -1.393397 11 6 0 1.588946 -0.060400 0.288283 12 1 0 2.062134 -0.335716 1.215247 13 1 0 2.387592 1.871746 0.291807 14 1 0 1.287501 1.458385 -1.110111 15 6 0 1.766878 1.147126 -0.201011 16 6 0 -1.727051 1.182644 0.204345 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0468992 2.6934764 1.9604233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7195399420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689043442 A.U. after 12 cycles Convg = 0.8254D-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 -0.000126581 -0.007693436 -0.000871255 2 1 -0.002358448 0.000824546 -0.000775271 3 1 0.000636417 -0.000195972 -0.000212768 4 6 0.000578543 0.001248600 0.001123585 5 1 -0.000375688 -0.000216915 -0.000463376 6 1 -0.000723724 -0.000296188 0.000009998 7 1 0.000849094 -0.000532877 -0.000057271 8 6 -0.000547753 0.007478333 0.001492250 9 1 -0.002570411 -0.000714950 -0.001745150 10 1 0.000700184 -0.000292151 0.000342913 11 6 0.004855016 0.001153801 0.001709272 12 1 -0.000269840 0.000016887 -0.000098056 13 1 0.000056326 0.000023465 -0.000483709 14 1 -0.001162191 -0.000585920 -0.000056970 15 6 -0.000708376 -0.000579419 -0.001626434 16 6 0.001167432 0.000362194 0.001712241 ------------------------------------------------------------------- Cartesian Forces: Max 0.007693436 RMS 0.001933986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003810425 RMS 0.001169420 Search for a local minimum. Step number 17 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.27D-04 DEPred=-8.74D-04 R= 9.47D-01 SS= 1.41D+00 RLast= 1.08D+00 DXNew= 2.4616D+00 3.2523D+00 Trust test= 9.47D-01 RLast= 1.08D+00 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01139 0.01586 0.01770 0.01810 Eigenvalues --- 0.02096 0.02273 0.02329 0.02336 0.02965 Eigenvalues --- 0.03545 0.04190 0.04698 0.04955 0.07512 Eigenvalues --- 0.09384 0.10324 0.11346 0.13159 0.13652 Eigenvalues --- 0.13741 0.15297 0.15706 0.15992 0.16174 Eigenvalues --- 0.16196 0.18815 0.20377 0.28888 0.29928 Eigenvalues --- 0.30644 0.32708 0.33754 0.36008 0.36482 Eigenvalues --- 0.36750 0.36843 0.37259 0.41694 0.45716 Eigenvalues --- 0.47001 0.735301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35109479D-03 EMin= 5.36237929D-04 Quartic linear search produced a step of -0.00791. Iteration 1 RMS(Cart)= 0.03524787 RMS(Int)= 0.00314381 Iteration 2 RMS(Cart)= 0.00529784 RMS(Int)= 0.00014590 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00014528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 0.00262 0.00002 0.00184 0.00208 2.05133 R2 2.04863 -0.00073 0.00000 -0.00169 -0.00176 2.04687 R3 2.85785 -0.00292 0.00000 -0.00529 -0.00515 2.85270 R4 2.95602 -0.00022 -0.00002 0.00060 0.00123 2.95726 R5 4.06265 0.00381 0.00034 0.06510 0.06533 4.12797 R6 4.12491 -0.00165 -0.00007 -0.02203 -0.02234 4.10257 R7 4.82515 -0.00262 -0.00029 -0.04480 -0.04508 4.78007 R8 4.13594 -0.00372 -0.00032 -0.06358 -0.06421 4.07172 R9 4.10334 0.00086 0.00012 0.01696 0.01717 4.12051 R10 5.00816 -0.00038 0.00028 -0.03004 -0.02974 4.97842 R11 2.03428 0.00019 0.00000 0.00031 0.00031 2.03459 R12 4.77438 0.00221 0.00017 0.04318 0.04334 4.81772 R13 4.98875 0.00075 0.00045 0.00196 0.00242 4.99116 R14 6.30703 -0.00023 -0.00256 0.11309 0.11058 6.41760 R15 6.71580 -0.00111 -0.00180 0.04482 0.04292 6.75871 R16 2.48599 0.00062 -0.00004 0.00304 0.00315 2.48914 R17 7.88638 -0.00071 -0.00307 0.12482 0.12181 8.00819 R18 2.02928 0.00029 0.00000 0.00029 0.00024 2.02952 R19 6.28650 0.00033 -0.00237 0.14836 0.14582 6.43231 R20 6.24010 0.00107 -0.00355 0.21977 0.21613 6.45622 R21 2.02923 -0.00019 -0.00001 -0.00033 -0.00034 2.02889 R22 2.05198 -0.00266 -0.00001 -0.00279 -0.00272 2.04926 R23 2.04775 0.00071 0.00001 -0.00063 -0.00044 2.04731 R24 2.85565 0.00116 0.00002 -0.00055 -0.00057 2.85509 R25 2.03439 0.00003 0.00000 0.00012 0.00012 2.03452 R26 2.48496 0.00210 -0.00003 0.00529 0.00527 2.49023 R27 6.69402 0.00000 -0.00160 0.08229 0.08057 6.77459 R28 2.02935 -0.00015 0.00000 0.00014 0.00009 2.02944 R29 7.88557 -0.00019 -0.00307 0.12631 0.12331 8.00888 R30 2.02928 -0.00022 -0.00001 -0.00039 -0.00040 2.02888 R31 6.23648 0.00125 -0.00352 0.22573 0.22217 6.45865 R32 6.64719 0.00000 -0.00288 0.13932 0.13662 6.78382 A1 1.87991 -0.00020 -0.00003 0.00355 0.00351 1.88341 A2 1.90264 0.00074 0.00005 0.00303 0.00284 1.90548 A3 1.93305 -0.00071 -0.00001 -0.00124 -0.00117 1.93187 A4 2.01185 0.00070 0.00005 0.00146 0.00127 2.01312 A5 2.18349 -0.00124 -0.00007 -0.00376 -0.00367 2.17982 A6 2.08740 0.00053 0.00002 0.00158 0.00138 2.08878 A7 1.88035 0.00007 -0.00004 0.00278 0.00273 1.88308 A8 1.90564 0.00020 0.00002 -0.00285 -0.00291 1.90273 A9 1.93297 -0.00064 -0.00001 -0.00008 -0.00027 1.93270 A10 2.01406 -0.00043 0.00003 -0.00275 -0.00265 2.01141 A11 2.17843 0.00106 -0.00003 0.00575 0.00555 2.18397 A12 2.08950 -0.00059 0.00000 -0.00258 -0.00250 2.08699 A13 2.12595 0.00002 0.00002 -0.00251 -0.00252 2.12344 A14 2.11855 0.00063 -0.00004 0.00754 0.00743 2.12598 A15 2.03863 -0.00065 0.00001 -0.00485 -0.00488 2.03375 A16 2.12518 0.00026 0.00003 -0.00088 -0.00096 2.12422 A17 2.12025 0.00000 -0.00005 0.00407 0.00424 2.12449 A18 2.03776 -0.00026 0.00002 -0.00318 -0.00328 2.03447 D1 -0.63684 -0.00024 0.00062 -0.03983 -0.03938 -0.67622 D2 2.53718 0.00010 0.00062 -0.01375 -0.01331 2.52387 D3 -2.70225 -0.00002 0.00063 -0.04530 -0.04472 -2.74697 D4 0.47177 0.00032 0.00064 -0.01922 -0.01866 0.45311 D5 3.12063 -0.00032 -0.00005 -0.02226 -0.02234 3.09830 D6 -0.02390 0.00042 0.00013 -0.01590 -0.01594 -0.03984 D7 0.01277 0.00004 -0.00004 0.00487 0.00478 0.01755 D8 -3.13176 0.00078 0.00013 0.01123 0.01118 -3.12058 D9 -0.63328 -0.00015 0.00058 -0.04636 -0.04586 -0.67914 D10 2.56130 -0.00117 0.00040 -0.05569 -0.05531 2.50599 D11 -2.70104 0.00002 0.00062 -0.04796 -0.04724 -2.74828 D12 0.49354 -0.00100 0.00044 -0.05728 -0.05669 0.43685 D13 3.10265 0.00082 0.00012 0.00863 0.00868 3.11133 D14 -0.02723 0.00070 0.00016 -0.00996 -0.00985 -0.03708 D15 0.01618 -0.00025 -0.00007 -0.00108 -0.00116 0.01502 D16 -3.11371 -0.00037 -0.00003 -0.01968 -0.01968 -3.13339 Item Value Threshold Converged? Maximum Force 0.003810 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.151334 0.001800 NO RMS Displacement 0.037274 0.001200 NO Predicted change in Energy=-8.300007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722630 1.102217 0.293397 2 1 0 1.160240 2.077399 0.104012 3 1 0 0.678321 0.959632 1.366215 4 6 0 1.580521 0.040183 -0.350769 5 1 0 1.990033 0.299097 -1.312258 6 1 0 2.383238 -1.891291 -0.374469 7 1 0 1.385555 -1.459824 1.093856 8 6 0 -0.728563 1.119191 -0.292013 9 1 0 -1.185245 2.086033 -0.111389 10 1 0 -0.673586 0.972086 -1.363960 11 6 0 -1.575338 0.046628 0.352377 12 1 0 -1.994061 0.305627 1.309822 13 1 0 -2.375262 -1.886055 0.374903 14 1 0 -1.377296 -1.454503 -1.092648 15 6 0 -1.783873 -1.155747 -0.144949 16 6 0 1.794058 -1.160423 0.147185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085517 0.000000 3 H 1.083159 1.753513 0.000000 4 C 1.509583 2.129251 2.146482 0.000000 5 H 2.197598 2.420068 3.054687 1.076660 0.000000 6 H 3.487801 4.180331 3.750265 2.091772 2.414925 7 H 2.764826 3.680014 2.535375 2.091644 3.041149 8 C 1.564913 2.154663 2.180482 2.549426 3.017319 9 H 2.184429 2.355371 2.631534 3.448516 3.836354 10 H 2.170987 2.596069 3.046582 2.641211 2.747808 11 C 2.529506 3.416006 2.634468 3.233249 3.942920 12 H 3.008004 3.813498 2.751823 3.950400 4.769523 13 H 4.305037 5.318093 4.290105 4.459283 5.164997 14 H 3.587147 4.510588 4.012432 3.396049 3.802925 15 C 3.401927 4.379842 3.580621 3.576556 4.209697 16 C 2.507763 3.299557 2.688036 1.317198 2.073301 6 7 8 9 10 6 H 0.000000 7 H 1.826887 0.000000 8 C 4.330486 3.611294 0.000000 9 H 5.349990 4.542547 1.084421 0.000000 10 H 4.303742 4.024315 1.083390 1.752600 0.000000 11 C 4.467009 3.403833 1.510846 2.127539 2.148358 12 H 5.179192 3.819066 2.197555 2.417410 3.055640 13 H 4.817147 3.852571 3.491116 4.174937 3.753440 14 H 3.853334 3.523375 2.772322 3.679014 2.541092 15 C 4.237750 3.416486 2.512101 3.296759 2.691913 16 C 1.073976 1.073640 3.428286 4.413908 3.594498 11 12 13 14 15 11 C 0.000000 12 H 1.076620 0.000000 13 H 2.091805 2.413059 0.000000 14 H 2.093015 3.041434 1.826439 0.000000 15 C 1.317774 2.072716 1.073935 1.073636 0.000000 16 C 3.584956 4.225030 4.238116 3.417770 3.589841 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702200 -1.108653 -0.317817 2 1 0 1.137220 -2.087936 -0.144294 3 1 0 0.624623 -0.963554 -1.388407 4 6 0 1.589539 -0.055319 0.300212 5 1 0 2.027526 -0.319660 1.247570 6 1 0 2.409294 1.869131 0.301365 7 1 0 1.361174 1.449185 -1.134812 8 6 0 -0.729493 -1.114316 0.313986 9 1 0 -1.200105 -2.076835 0.146503 10 1 0 -0.638774 -0.969826 1.383858 11 6 0 -1.587252 -0.033232 -0.300964 12 1 0 -2.038798 -0.286712 -1.244873 13 1 0 -2.370725 1.906298 -0.294406 14 1 0 -1.329818 1.463258 1.139508 15 6 0 -1.769257 1.169899 0.204881 16 6 0 1.797326 1.144397 -0.202300 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0799061 2.6372906 1.9411030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2556475968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689486393 A.U. after 12 cycles Convg = 0.8043D-08 -V/T = 2.0019 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 -0.000067837 0.005838473 -0.001171083 2 1 0.001978666 -0.000346374 0.001624519 3 1 -0.000270883 0.000035183 0.000136249 4 6 -0.004583355 -0.002404105 -0.000603744 5 1 0.000322055 -0.000080777 0.000133822 6 1 -0.000018533 0.000133762 0.000383404 7 1 0.000295484 -0.000099884 0.000043944 8 6 0.000463272 -0.005777319 0.000922340 9 1 0.001801170 0.000839879 0.000300891 10 1 -0.000860421 0.000032170 -0.000328939 11 6 0.000592926 -0.002410470 -0.001703959 12 1 0.000171276 -0.000226001 0.000240612 13 1 0.000506396 -0.000127475 -0.000046408 14 1 -0.000077215 -0.000026958 0.000029599 15 6 -0.001433389 0.002759724 -0.000084861 16 6 0.001180390 0.001860171 0.000123614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838473 RMS 0.001665460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003027635 RMS 0.000947721 Search for a local minimum. Step number 18 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -4.43D-04 DEPred=-8.30D-04 R= 5.34D-01 SS= 1.41D+00 RLast= 4.66D-01 DXNew= 4.1399D+00 1.3976D+00 Trust test= 5.34D-01 RLast= 4.66D-01 DXMaxT set to 2.46D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.01061 0.01586 0.01781 0.01814 Eigenvalues --- 0.02092 0.02274 0.02328 0.02337 0.02690 Eigenvalues --- 0.03514 0.04153 0.04692 0.06452 0.07522 Eigenvalues --- 0.10343 0.11104 0.11299 0.13226 0.13684 Eigenvalues --- 0.13811 0.15343 0.15861 0.15989 0.16173 Eigenvalues --- 0.16398 0.18643 0.20451 0.28734 0.30045 Eigenvalues --- 0.30660 0.32799 0.34270 0.36061 0.36483 Eigenvalues --- 0.36759 0.36859 0.37436 0.41650 0.46323 Eigenvalues --- 0.48511 0.745971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77457410D-04 EMin= 6.52916227D-04 Quartic linear search produced a step of -0.25739. Iteration 1 RMS(Cart)= 0.02427189 RMS(Int)= 0.00022583 Iteration 2 RMS(Cart)= 0.00029271 RMS(Int)= 0.00005663 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 -0.00180 -0.00054 0.00018 -0.00040 2.05093 R2 2.04687 0.00066 0.00045 0.00023 0.00070 2.04758 R3 2.85270 0.00149 0.00132 0.00042 0.00171 2.85441 R4 2.95726 -0.00032 -0.00032 -0.00244 -0.00284 2.95442 R5 4.12797 -0.00303 -0.01681 -0.00550 -0.02232 4.10565 R6 4.10257 0.00102 0.00575 0.00173 0.00751 4.11008 R7 4.78007 0.00156 0.01160 -0.00082 0.01081 4.79088 R8 4.07172 0.00278 0.01653 0.00467 0.02126 4.09298 R9 4.12051 -0.00103 -0.00442 -0.00225 -0.00672 4.11380 R10 4.97842 0.00078 0.00766 -0.00186 0.00584 4.98426 R11 2.03459 -0.00002 -0.00008 0.00018 0.00010 2.03470 R12 4.81772 -0.00207 -0.01116 -0.00713 -0.01831 4.79940 R13 4.99116 -0.00006 -0.00062 -0.00338 -0.00389 4.98727 R14 6.41760 -0.00041 -0.02846 0.08817 0.05971 6.47731 R15 6.75871 -0.00054 -0.01105 0.03991 0.02874 6.78745 R16 2.48914 -0.00085 -0.00081 -0.00081 -0.00161 2.48753 R17 8.00819 0.00017 -0.03135 0.11224 0.08098 8.08917 R18 2.02952 -0.00040 -0.00006 0.00003 -0.00009 2.02943 R19 6.43231 -0.00080 -0.03753 0.08573 0.04829 6.48060 R20 6.45622 0.00101 -0.05563 0.19288 0.13719 6.59341 R21 2.02889 -0.00005 0.00009 -0.00037 -0.00028 2.02861 R22 2.04926 0.00228 0.00070 0.00064 0.00135 2.05061 R23 2.04731 -0.00045 0.00011 0.00020 0.00026 2.04757 R24 2.85509 -0.00180 0.00015 -0.00009 0.00007 2.85516 R25 2.03452 0.00009 -0.00003 0.00017 0.00014 2.03465 R26 2.49023 -0.00221 -0.00136 -0.00131 -0.00259 2.48764 R27 6.77459 -0.00138 -0.02074 0.03748 0.01662 6.79120 R28 2.02944 -0.00008 -0.00002 0.00004 -0.00005 2.02939 R29 8.00888 -0.00020 -0.03174 0.11281 0.08117 8.09005 R30 2.02888 -0.00005 0.00010 -0.00041 -0.00030 2.02857 R31 6.45865 0.00086 -0.05718 0.19277 0.13550 6.59415 R32 6.78382 0.00033 -0.03517 0.12086 0.08572 6.86953 A1 1.88341 -0.00027 -0.00090 -0.00107 -0.00195 1.88146 A2 1.90548 0.00033 -0.00073 0.00087 0.00019 1.90567 A3 1.93187 -0.00020 0.00030 -0.00073 -0.00044 1.93143 A4 2.01312 -0.00033 -0.00033 -0.00019 -0.00046 2.01266 A5 2.17982 0.00108 0.00094 0.00143 0.00223 2.18205 A6 2.08878 -0.00071 -0.00036 -0.00081 -0.00111 2.08768 A7 1.88308 -0.00044 -0.00070 -0.00073 -0.00141 1.88167 A8 1.90273 0.00078 0.00075 0.00187 0.00263 1.90535 A9 1.93270 -0.00040 0.00007 -0.00190 -0.00175 1.93095 A10 2.01141 0.00046 0.00068 -0.00002 0.00064 2.01206 A11 2.18397 -0.00063 -0.00143 0.00057 -0.00082 2.18315 A12 2.08699 0.00016 0.00064 -0.00032 0.00031 2.08731 A13 2.12344 0.00025 0.00065 0.00065 0.00128 2.12472 A14 2.12598 -0.00013 -0.00191 0.00183 -0.00003 2.12596 A15 2.03375 -0.00012 0.00126 -0.00248 -0.00124 2.03250 A16 2.12422 0.00004 0.00025 0.00040 0.00068 2.12490 A17 2.12449 0.00035 -0.00109 0.00220 0.00105 2.12554 A18 2.03447 -0.00039 0.00085 -0.00259 -0.00172 2.03275 D1 -0.67622 -0.00023 0.01014 -0.03302 -0.02287 -0.69909 D2 2.52387 -0.00113 0.00343 -0.04164 -0.03816 2.48570 D3 -2.74697 0.00002 0.01151 -0.03182 -0.02033 -2.76730 D4 0.45311 -0.00088 0.00480 -0.04043 -0.03562 0.41749 D5 3.09830 0.00055 0.00575 0.00761 0.01329 3.11158 D6 -0.03984 0.00060 0.00410 0.00539 0.00948 -0.03035 D7 0.01755 -0.00040 -0.00123 -0.00137 -0.00264 0.01491 D8 -3.12058 -0.00035 -0.00288 -0.00359 -0.00644 -3.12702 D9 -0.67914 -0.00033 0.01180 -0.03188 -0.02009 -0.69924 D10 2.50599 -0.00021 0.01424 -0.03814 -0.02392 2.48207 D11 -2.74828 -0.00002 0.01216 -0.03100 -0.01894 -2.76722 D12 0.43685 0.00009 0.01459 -0.03726 -0.02277 0.41408 D13 3.11133 -0.00031 -0.00223 0.00601 0.00371 3.11504 D14 -0.03708 0.00034 0.00253 0.00463 0.00710 -0.02999 D15 0.01502 -0.00020 0.00030 -0.00052 -0.00028 0.01474 D16 -3.13339 0.00046 0.00507 -0.00190 0.00311 -3.13028 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.083801 0.001800 NO RMS Displacement 0.024340 0.001200 NO Predicted change in Energy=-2.767353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724664 1.106101 0.291471 2 1 0 1.170766 2.077640 0.104394 3 1 0 0.679538 0.963455 1.364623 4 6 0 1.575041 0.036970 -0.353045 5 1 0 1.970211 0.285658 -1.323256 6 1 0 2.403943 -1.883103 -0.356778 7 1 0 1.424148 -1.440924 1.118973 8 6 0 -0.726109 1.109881 -0.291194 9 1 0 -1.176544 2.079589 -0.106012 10 1 0 -0.678899 0.965796 -1.364060 11 6 0 -1.573726 0.037944 0.353218 12 1 0 -1.971276 0.286803 1.322387 13 1 0 -2.401691 -1.882459 0.356737 14 1 0 -1.421641 -1.440356 -1.118656 15 6 0 -1.809032 -1.151150 -0.160200 16 6 0 1.811976 -1.151594 0.160711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085308 0.000000 3 H 1.083531 1.752395 0.000000 4 C 1.510491 2.130029 2.147250 0.000000 5 H 2.198149 2.426622 3.057767 1.076715 0.000000 6 H 3.489347 4.173833 3.746956 2.091356 2.413654 7 H 2.767918 3.670676 2.528997 2.091357 3.040354 8 C 1.563412 2.165914 2.176928 2.539735 3.002439 9 H 2.172617 2.356723 2.617931 3.435773 3.821249 10 H 2.174962 2.610329 3.048125 2.639150 2.735331 11 C 2.535226 3.428485 2.637558 3.227002 3.928284 12 H 3.000355 3.816154 2.736139 3.930121 4.747078 13 H 4.325488 5.339336 4.313818 4.472403 5.161069 14 H 3.616563 4.537921 4.044742 3.427646 3.811253 15 C 3.423273 4.401623 3.604111 3.591763 4.207112 16 C 2.509289 3.292761 2.684260 1.316346 2.071930 6 7 8 9 10 6 H 0.000000 7 H 1.825750 0.000000 8 C 4.331222 3.621986 0.000000 9 H 5.346559 4.545129 1.085135 0.000000 10 H 4.316799 4.047291 1.083527 1.752390 0.000000 11 C 4.473965 3.429385 1.510884 2.130014 2.147247 12 H 5.164361 3.815144 2.198077 2.426109 3.057494 13 H 4.858315 3.925940 3.490199 4.172882 3.747227 14 H 3.925758 3.620152 2.769868 3.670904 2.530110 15 C 4.280602 3.489084 2.510407 3.292514 2.684761 16 C 1.073930 1.073493 3.429339 4.409415 3.607315 11 12 13 14 15 11 C 0.000000 12 H 1.076692 0.000000 13 H 2.091288 2.413179 0.000000 14 H 2.091629 3.040372 1.825578 0.000000 15 C 1.316401 2.071737 1.073909 1.073475 0.000000 16 C 3.593749 4.210875 4.281071 3.489476 3.635200 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714692 -1.108528 -0.310215 2 1 0 1.163723 -2.080922 -0.134964 3 1 0 0.642390 -0.965361 -1.381809 4 6 0 1.583150 -0.041151 0.312737 5 1 0 2.002563 -0.290930 1.272435 6 1 0 2.415253 1.877467 0.295977 7 1 0 1.397266 1.437610 -1.154399 8 6 0 -0.720711 -1.110012 0.309357 9 1 0 -1.177439 -2.078854 0.135397 10 1 0 -0.645829 -0.966451 1.380718 11 6 0 -1.582643 -0.036328 -0.312776 12 1 0 -2.005283 -0.284092 -1.271553 13 1 0 -2.407049 1.885520 -0.294417 14 1 0 -1.390372 1.441097 1.155270 15 6 0 -1.802652 1.152963 0.206928 16 6 0 1.808960 1.147208 -0.206473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1014537 2.6081484 1.9327260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0862313850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689879173 A.U. after 11 cycles Convg = 0.1966D-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 0.000015905 0.001138415 -0.001306862 2 1 0.000574994 -0.000078459 0.000635228 3 1 0.000040039 -0.000063653 0.000044111 4 6 -0.002421424 -0.000761369 0.000315521 5 1 -0.000046433 -0.000050881 -0.000044511 6 1 -0.000317670 0.000028267 0.000096022 7 1 0.000141546 -0.000040790 0.000237449 8 6 0.000040317 -0.001564302 0.001259097 9 1 0.000271478 0.000114201 -0.000220244 10 1 -0.000246467 0.000000128 -0.000134231 11 6 0.001533343 -0.000578668 -0.000740437 12 1 0.000147564 -0.000102635 0.000145328 13 1 0.000446070 -0.000047341 -0.000001987 14 1 -0.000066669 -0.000029971 -0.000228005 15 6 -0.001306905 0.001094349 -0.000449741 16 6 0.001194314 0.000942708 0.000393263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421424 RMS 0.000705073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001122248 RMS 0.000372097 Search for a local minimum. Step number 19 out of a maximum of 76 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 18 19 DE= -3.93D-04 DEPred=-2.77D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.1399D+00 8.0602D-01 Trust test= 1.42D+00 RLast= 2.69D-01 DXMaxT set to 2.46D+00 Eigenvalues --- 0.00054 0.00848 0.01587 0.01686 0.01815 Eigenvalues --- 0.02000 0.02091 0.02274 0.02332 0.02336 Eigenvalues --- 0.03360 0.04145 0.04696 0.06694 0.07449 Eigenvalues --- 0.10214 0.11226 0.11619 0.13274 0.13706 Eigenvalues --- 0.13955 0.15398 0.15934 0.15994 0.16176 Eigenvalues --- 0.16498 0.18488 0.20493 0.28765 0.30078 Eigenvalues --- 0.30651 0.32819 0.34443 0.36133 0.36483 Eigenvalues --- 0.36831 0.36856 0.37570 0.41729 0.46202 Eigenvalues --- 0.49484 0.753771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-5.93487992D-05. DIIS coeffs: 2.13442 -1.13442 Iteration 1 RMS(Cart)= 0.04287111 RMS(Int)= 0.03768859 Iteration 2 RMS(Cart)= 0.05964630 RMS(Int)= 0.00170653 Iteration 3 RMS(Cart)= 0.00195358 RMS(Int)= 0.00053712 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00053712 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05093 -0.00043 -0.00045 0.00042 -0.00003 2.05091 R2 2.04758 0.00028 0.00080 -0.00007 0.00068 2.04826 R3 2.85441 -0.00035 0.00194 -0.00322 -0.00122 2.85320 R4 2.95442 -0.00017 -0.00322 -0.00228 -0.00520 2.94922 R5 4.10565 -0.00065 -0.02532 0.00579 -0.01960 4.08605 R6 4.11008 -0.00006 0.00852 -0.00407 0.00412 4.11421 R7 4.79088 0.00024 0.01226 -0.00723 0.00498 4.79587 R8 4.09298 0.00067 0.02412 -0.00705 0.01707 4.11006 R9 4.11380 -0.00049 -0.00762 0.00091 -0.00698 4.10682 R10 4.98426 0.00046 0.00662 0.00946 0.01689 5.00115 R11 2.03470 0.00001 0.00012 0.00017 0.00029 2.03499 R12 4.79940 -0.00058 -0.02078 0.00100 -0.02008 4.77932 R13 4.98727 0.00027 -0.00442 0.01127 0.00788 4.99515 R14 6.47731 -0.00048 0.06774 0.10869 0.17683 6.65414 R15 6.78745 -0.00059 0.03260 0.03566 0.06670 6.85415 R16 2.48753 -0.00025 -0.00183 -0.00009 -0.00146 2.48607 R17 8.08917 -0.00017 0.09186 0.12065 0.21350 8.30266 R18 2.02943 -0.00012 -0.00010 0.00018 -0.00057 2.02886 R19 6.48060 -0.00056 0.05478 0.11279 0.16812 6.64872 R20 6.59341 0.00095 0.15563 0.27370 0.42832 7.02173 R21 2.02861 0.00016 -0.00032 0.00052 0.00027 2.02888 R22 2.05061 0.00043 0.00153 -0.00034 0.00124 2.05185 R23 2.04757 0.00009 0.00029 0.00031 0.00053 2.04810 R24 2.85516 -0.00112 0.00008 -0.00284 -0.00269 2.85247 R25 2.03465 0.00005 0.00015 0.00024 0.00040 2.03505 R26 2.48764 -0.00047 -0.00294 0.00047 -0.00193 2.48571 R27 6.79120 -0.00079 0.01885 0.03947 0.05675 6.84795 R28 2.02939 -0.00004 -0.00005 0.00026 -0.00045 2.02894 R29 8.09005 -0.00025 0.09209 0.11954 0.21262 8.30267 R30 2.02857 0.00017 -0.00034 0.00058 0.00031 2.02889 R31 6.59415 0.00091 0.15372 0.27334 0.42602 7.02017 R32 6.86953 0.00027 0.09724 0.15429 0.25254 7.12207 A1 1.88146 -0.00008 -0.00222 0.00068 -0.00134 1.88012 A2 1.90567 0.00017 0.00022 -0.00048 -0.00017 1.90551 A3 1.93143 -0.00039 -0.00050 -0.00205 -0.00237 1.92906 A4 2.01266 -0.00013 -0.00052 -0.00058 -0.00092 2.01174 A5 2.18205 0.00031 0.00253 -0.00019 0.00174 2.18379 A6 2.08768 -0.00017 -0.00125 0.00069 -0.00037 2.08731 A7 1.88167 -0.00016 -0.00160 0.00021 -0.00113 1.88054 A8 1.90535 0.00019 0.00298 -0.00184 0.00121 1.90656 A9 1.93095 -0.00030 -0.00199 -0.00047 -0.00221 1.92874 A10 2.01206 0.00009 0.00073 -0.00066 0.00018 2.01224 A11 2.18315 -0.00011 -0.00093 0.00052 -0.00068 2.18247 A12 2.08731 0.00002 0.00035 0.00016 0.00066 2.08796 A13 2.12472 0.00011 0.00146 0.00039 0.00168 2.12640 A14 2.12596 -0.00007 -0.00003 0.00125 0.00148 2.12743 A15 2.03250 -0.00004 -0.00141 -0.00163 -0.00316 2.02934 A16 2.12490 0.00007 0.00077 0.00063 0.00133 2.12623 A17 2.12554 0.00004 0.00119 0.00082 0.00209 2.12763 A18 2.03275 -0.00011 -0.00195 -0.00145 -0.00343 2.02932 D1 -0.69909 -0.00026 -0.02595 -0.05247 -0.07863 -0.77772 D2 2.48570 -0.00056 -0.04329 -0.05024 -0.09348 2.39223 D3 -2.76730 -0.00003 -0.02306 -0.05177 -0.07547 -2.84277 D4 0.41749 -0.00033 -0.04041 -0.04954 -0.09032 0.32718 D5 3.11158 0.00008 0.01507 -0.00287 0.01143 3.12301 D6 -0.03035 0.00039 0.01076 0.00170 0.01187 -0.01849 D7 0.01491 -0.00023 -0.00299 -0.00052 -0.00400 0.01091 D8 -3.12702 0.00008 -0.00731 0.00405 -0.00357 -3.13059 D9 -0.69924 -0.00030 -0.02279 -0.05341 -0.07646 -0.77570 D10 2.48207 -0.00036 -0.02713 -0.05420 -0.08136 2.40071 D11 -2.76722 -0.00004 -0.02149 -0.05225 -0.07449 -2.84171 D12 0.41408 -0.00010 -0.02583 -0.05303 -0.07939 0.33469 D13 3.11504 -0.00014 0.00421 -0.00124 0.00221 3.11725 D14 -0.02999 0.00033 0.00805 0.00271 0.01008 -0.01991 D15 0.01474 -0.00020 -0.00031 -0.00204 -0.00288 0.01187 D16 -3.13028 0.00027 0.00353 0.00191 0.00500 -3.12528 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.251498 0.001800 NO RMS Displacement 0.076692 0.001200 NO Predicted change in Energy=-3.782416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727549 1.104386 0.284719 2 1 0 1.184484 2.068813 0.087358 3 1 0 0.689141 0.971269 1.359718 4 6 0 1.562260 0.020163 -0.353525 5 1 0 1.892841 0.225690 -1.357578 6 1 0 2.455677 -1.869801 -0.300267 7 1 0 1.552394 -1.375427 1.204879 8 6 0 -0.725173 1.096930 -0.285543 9 1 0 -1.174281 2.064750 -0.084119 10 1 0 -0.691198 0.965861 -1.360858 11 6 0 -1.564407 0.016693 0.352618 12 1 0 -1.891639 0.221867 1.357874 13 1 0 -2.458072 -1.873134 0.300102 14 1 0 -1.554728 -1.379133 -1.205193 15 6 0 -1.874380 -1.130793 -0.210781 16 6 0 1.870904 -1.127884 0.209907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085293 0.000000 3 H 1.083890 1.751818 0.000000 4 C 1.509847 2.129333 2.145260 0.000000 5 H 2.197078 2.446776 3.064063 1.076870 0.000000 6 H 3.489187 4.156786 3.734686 2.091171 2.413665 7 H 2.770657 3.639643 2.505228 2.091983 3.040669 8 C 1.560659 2.174948 2.173237 2.529110 2.960121 9 H 2.162244 2.364993 2.598597 3.426598 3.796193 10 H 2.177145 2.613813 3.050721 2.643319 2.687959 11 C 2.537863 3.440634 2.646497 3.205417 3.862773 12 H 2.964902 3.806304 2.687383 3.859921 4.657895 13 H 4.360510 5.371445 4.372455 4.491645 5.107193 14 H 3.687343 4.589369 4.139820 3.521219 3.805839 15 C 3.465773 4.436554 3.668347 3.627061 4.164991 16 C 2.509161 3.271860 2.669284 1.315572 2.071149 6 7 8 9 10 6 H 0.000000 7 H 1.823675 0.000000 8 C 4.349657 3.677121 0.000000 9 H 5.357613 4.575051 1.085793 0.000000 10 H 4.366767 4.135014 1.083806 1.752424 0.000000 11 C 4.488451 3.518351 1.509462 2.130136 2.144625 12 H 5.101339 3.799489 2.197089 2.447481 3.063673 13 H 4.950292 4.141277 3.488152 4.159649 3.733701 14 H 4.140410 3.932260 2.768538 3.641686 2.503779 15 C 4.393579 3.715739 2.507791 3.273786 2.668062 16 C 1.073629 1.073636 3.454690 4.421823 3.662709 11 12 13 14 15 11 C 0.000000 12 H 1.076902 0.000000 13 H 2.091134 2.414282 0.000000 14 H 2.091698 3.040728 1.823728 0.000000 15 C 1.315380 2.071393 1.073671 1.073641 0.000000 16 C 3.623780 4.158892 4.393583 3.714915 3.768838 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731181 1.104185 0.285952 2 1 0 1.191973 2.066862 0.089020 3 1 0 0.689956 0.971847 1.360943 4 6 0 1.563419 0.016619 -0.349829 5 1 0 1.896917 0.220369 -1.353280 6 1 0 2.449989 -1.876479 -0.293507 7 1 0 1.545191 -1.377996 1.209372 8 6 0 -0.720311 1.101553 -0.287474 9 1 0 -1.166412 2.071085 -0.087602 10 1 0 -0.684459 0.969721 -1.362635 11 6 0 -1.564772 0.024689 0.349491 12 1 0 -1.893463 0.231626 1.353910 13 1 0 -2.465038 -1.861979 0.296140 14 1 0 -1.556663 -1.372093 -1.207472 15 6 0 -1.877596 -1.122024 -0.213906 16 6 0 1.866748 -1.132182 0.214952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1701567 2.5260197 1.9094475 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6233960638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690429398 A.U. after 12 cycles Convg = 0.6756D-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 0.000032894 -0.002667406 -0.001227087 2 1 -0.000739754 0.000303548 -0.000220232 3 1 0.000286144 -0.000000548 0.000094293 4 6 -0.000242980 0.000073752 0.000967722 5 1 -0.000222839 -0.000008224 -0.000079075 6 1 -0.000355871 -0.000096364 -0.000221871 7 1 -0.000007036 0.000235134 0.000367342 8 6 -0.000255520 0.002237738 0.001382340 9 1 -0.000877764 -0.000226067 -0.000621087 10 1 0.000166024 0.000021098 -0.000012385 11 6 0.002052878 0.000040866 -0.000049727 12 1 0.000001209 0.000048294 -0.000059351 13 1 0.000143573 0.000058384 0.000104886 14 1 -0.000065066 0.000251431 -0.000388278 15 6 -0.000790577 -0.000309042 -0.000384098 16 6 0.000874685 0.000037405 0.000346607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667406 RMS 0.000725779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001381751 RMS 0.000446956 Search for a local minimum. Step number 20 out of a maximum of 76 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 19 20 DE= -5.50D-04 DEPred=-3.78D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 8.01D-01 DXNew= 4.1399D+00 2.4035D+00 Trust test= 1.45D+00 RLast= 8.01D-01 DXMaxT set to 2.46D+00 Eigenvalues --- 0.00033 0.00581 0.01496 0.01590 0.01818 Eigenvalues --- 0.01957 0.02086 0.02276 0.02335 0.02335 Eigenvalues --- 0.03358 0.04133 0.04710 0.07368 0.07462 Eigenvalues --- 0.09851 0.11156 0.12454 0.13351 0.13790 Eigenvalues --- 0.14362 0.15452 0.15993 0.15997 0.16167 Eigenvalues --- 0.17132 0.18468 0.21577 0.28639 0.30409 Eigenvalues --- 0.30694 0.33097 0.34687 0.36208 0.36484 Eigenvalues --- 0.36764 0.36899 0.38039 0.41700 0.45717 Eigenvalues --- 0.51815 0.779231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-5.11938512D-05. DIIS coeffs: 3.72971 -5.05670 2.32698 Iteration 1 RMS(Cart)= 0.05612452 RMS(Int)= 0.13063934 Iteration 2 RMS(Cart)= 0.04693512 RMS(Int)= 0.07190793 Iteration 3 RMS(Cart)= 0.07166133 RMS(Int)= 0.02771381 Iteration 4 RMS(Cart)= 0.04818316 RMS(Int)= 0.00354939 Iteration 5 RMS(Cart)= 0.00111667 RMS(Int)= 0.00339005 Iteration 6 RMS(Cart)= 0.00000697 RMS(Int)= 0.00339004 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00339004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05091 0.00085 0.00084 0.00118 0.00192 2.05283 R2 2.04826 0.00004 0.00022 0.00125 0.00087 2.04912 R3 2.85320 -0.00138 -0.00731 0.00212 -0.00553 2.84767 R4 2.94922 -0.00009 -0.00760 -0.00406 -0.01144 2.93777 R5 4.08605 0.00127 -0.00157 -0.00266 -0.00387 4.08218 R6 4.11421 -0.00088 -0.00622 -0.00227 -0.01084 4.10337 R7 4.79587 -0.00073 -0.01154 -0.00207 -0.01651 4.77936 R8 4.11006 -0.00116 -0.00287 -0.01184 -0.01458 4.09548 R9 4.10682 -0.00003 -0.00341 -0.00450 -0.01032 4.09651 R10 5.00115 0.00021 0.03253 0.02218 0.06176 5.06292 R11 2.03499 0.00000 0.00056 -0.00015 0.00041 2.03540 R12 4.77932 0.00083 -0.01219 0.00857 -0.00596 4.77337 R13 4.99515 0.00060 0.03057 0.03444 0.07160 5.06675 R14 6.65414 -0.00054 0.34375 -0.00759 0.34231 6.99645 R15 6.85415 -0.00065 0.11521 -0.02775 0.07924 6.93340 R16 2.48607 0.00004 -0.00025 -0.00061 0.00214 2.48821 R17 8.30266 -0.00029 0.39434 -0.00082 0.39866 8.70132 R18 2.02886 0.00017 -0.00135 0.00090 -0.00361 2.02526 R19 6.64872 -0.00035 0.34656 -0.00653 0.34584 6.99456 R20 7.02173 0.00071 0.84994 0.05747 0.89937 7.92110 R21 2.02888 0.00024 0.00138 -0.00116 0.00138 2.03026 R22 2.05185 -0.00088 0.00026 0.00149 0.00148 2.05333 R23 2.04810 0.00048 0.00084 0.00038 0.00070 2.04880 R24 2.85247 -0.00003 -0.00750 0.00213 -0.00577 2.84670 R25 2.03505 -0.00005 0.00077 -0.00041 0.00035 2.03540 R26 2.48571 0.00059 0.00077 -0.00194 0.00147 2.48718 R27 6.84795 -0.00026 0.11624 -0.02519 0.08265 6.93060 R28 2.02894 0.00006 -0.00112 0.00056 -0.00374 2.02521 R29 8.30267 -0.00019 0.39149 0.00181 0.39847 8.70114 R30 2.02889 0.00024 0.00156 -0.00140 0.00128 2.03017 R31 7.02017 0.00080 0.84759 0.06083 0.90029 7.92046 R32 7.12207 0.00016 0.48990 0.00731 0.50272 7.62479 A1 1.88012 -0.00006 0.00090 -0.00332 -0.00051 1.87961 A2 1.90551 0.00029 -0.00090 0.00554 0.00569 1.91119 A3 1.92906 -0.00030 -0.00546 -0.00091 -0.00541 1.92366 A4 2.01174 -0.00002 -0.00144 0.00032 0.00021 2.01196 A5 2.18379 -0.00016 -0.00044 -0.00010 -0.00295 2.18084 A6 2.08731 0.00017 0.00157 0.00003 0.00301 2.09032 A7 1.88054 0.00000 0.00018 -0.00247 -0.00052 1.88002 A8 1.90656 0.00006 -0.00281 0.00758 0.00592 1.91248 A9 1.92874 -0.00021 -0.00196 -0.00541 -0.00652 1.92221 A10 2.01224 -0.00029 -0.00100 0.00089 0.00133 2.01357 A11 2.18247 0.00050 0.00004 -0.00108 -0.00417 2.17830 A12 2.08796 -0.00019 0.00107 0.00064 0.00324 2.09121 A13 2.12640 -0.00002 0.00160 0.00096 0.00150 2.12791 A14 2.12743 -0.00017 0.00409 -0.00419 -0.00015 2.12729 A15 2.02934 0.00019 -0.00573 0.00329 -0.00135 2.02799 A16 2.12623 0.00008 0.00207 0.00118 0.00207 2.12830 A17 2.12763 -0.00035 0.00327 -0.00335 0.00016 2.12779 A18 2.02932 0.00027 -0.00535 0.00217 -0.00223 2.02709 D1 -0.77772 -0.00014 -0.16140 0.00224 -0.16015 -0.93787 D2 2.39223 0.00006 -0.16636 -0.00843 -0.17522 2.21701 D3 -2.84277 -0.00007 -0.15870 0.00345 -0.15976 -3.00252 D4 0.32718 0.00013 -0.16365 -0.00723 -0.17482 0.15235 D5 3.12301 -0.00028 0.00028 0.00990 0.00655 3.12957 D6 -0.01849 0.00004 0.01033 0.00043 0.00806 -0.01043 D7 0.01091 -0.00007 -0.00479 -0.00121 -0.00910 0.00181 D8 -3.13059 0.00025 0.00525 -0.01067 -0.00759 -3.13819 D9 -0.77570 -0.00013 -0.16196 0.00171 -0.16115 -0.93684 D10 2.40071 -0.00040 -0.16643 -0.01359 -0.18017 2.22054 D11 -2.84171 -0.00004 -0.15927 0.00332 -0.16022 -3.00193 D12 0.33469 -0.00032 -0.16374 -0.01198 -0.17924 0.15546 D13 3.11725 0.00015 -0.00260 0.01753 0.01117 3.12841 D14 -0.01991 0.00018 0.01100 0.00160 0.00993 -0.00997 D15 0.01187 -0.00014 -0.00721 0.00162 -0.00860 0.00327 D16 -3.12528 -0.00011 0.00640 -0.01431 -0.00983 -3.13512 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.536072 0.001800 NO RMS Displacement 0.179773 0.001200 NO Predicted change in Energy=-2.315327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732625 1.089709 0.259396 2 1 0 1.196697 2.037625 0.002176 3 1 0 0.726615 1.008384 1.340674 4 6 0 1.527654 -0.039635 -0.343370 5 1 0 1.700416 0.034376 -1.403932 6 1 0 2.542862 -1.858993 -0.156931 7 1 0 1.836071 -1.186283 1.381069 8 6 0 -0.732358 1.085527 -0.260795 9 1 0 -1.191970 2.035375 -0.001573 10 1 0 -0.731463 1.003561 -1.341869 11 6 0 -1.527686 -0.041803 0.344059 12 1 0 -1.697682 0.030798 1.405168 13 1 0 -2.543217 -1.860026 0.156572 14 1 0 -1.836440 -1.185606 -1.381217 15 6 0 -1.991669 -1.076699 -0.323764 16 6 0 1.990917 -1.076061 0.323649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086310 0.000000 3 H 1.084349 1.752681 0.000000 4 C 1.506922 2.131652 2.139161 0.000000 5 H 2.194767 2.498774 3.070804 1.077087 0.000000 6 H 3.484986 4.125664 3.709909 2.091763 2.418589 7 H 2.766926 3.564228 2.459488 2.093708 3.043787 8 C 1.554603 2.167233 2.167777 2.525958 2.886186 9 H 2.160198 2.388671 2.556816 3.437854 3.786357 10 H 2.171410 2.567790 3.053203 2.681206 2.618627 11 C 2.529128 3.444295 2.679180 3.131719 3.671773 12 H 2.887988 3.791196 2.614775 3.669487 4.408868 13 H 4.409382 5.403931 4.507957 4.487288 4.902280 14 H 3.803782 4.637123 4.334920 3.702364 3.741419 15 C 3.529189 4.468884 3.808805 3.668995 4.004091 16 C 2.505592 3.229423 2.641536 1.316703 2.074126 6 7 8 9 10 6 H 0.000000 7 H 1.821411 0.000000 8 C 4.405457 3.801797 0.000000 9 H 5.398074 4.632473 1.086577 0.000000 10 H 4.507715 4.336131 1.084177 1.753026 0.000000 11 C 4.485814 3.701362 1.506409 2.132331 2.137547 12 H 4.898334 3.737549 2.195389 2.500598 3.070188 13 H 5.095733 4.596900 3.482770 4.126139 3.705119 14 H 4.596805 4.595384 2.762677 3.562790 2.452544 15 C 4.604541 4.191665 2.503008 3.229292 2.636690 16 C 1.071719 1.074366 3.525659 4.462911 3.809217 11 12 13 14 15 11 C 0.000000 12 H 1.077089 0.000000 13 H 2.091026 2.418499 0.000000 14 H 2.092891 3.043490 1.821859 0.000000 15 C 1.316160 2.074170 1.071694 1.074320 0.000000 16 C 3.667516 4.000073 4.604443 4.191328 4.034866 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746718 1.095217 0.220207 2 1 0 1.197442 2.042691 -0.061239 3 1 0 0.798448 1.013580 1.300240 4 6 0 1.507099 -0.034834 -0.424478 5 1 0 1.622982 0.039297 -1.492743 6 1 0 2.528769 -1.855378 -0.293024 7 1 0 1.905996 -1.182334 1.280731 8 6 0 -0.743991 1.092824 -0.220898 9 1 0 -1.188009 2.043107 0.062755 10 1 0 -0.801002 1.011176 -1.300492 11 6 0 -1.507108 -0.033797 0.425358 12 1 0 -1.620034 0.038681 1.494055 13 1 0 -2.533266 -1.850830 0.292019 14 1 0 -1.908974 -1.176745 -1.281208 15 6 0 -2.007309 -1.067977 -0.216941 16 6 0 2.004199 -1.071974 0.216569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3504528 2.3824962 1.8680366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9514907912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691217811 A.U. after 12 cycles Convg = 0.7224D-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 -0.000380815 -0.000861392 -0.000181172 2 1 -0.000305998 -0.000122643 -0.000276405 3 1 0.000521497 0.000315289 0.000218861 4 6 0.001665596 -0.001496633 0.001624464 5 1 -0.000178257 -0.000273816 0.000096134 6 1 0.000532081 -0.000863177 -0.000871058 7 1 -0.000234469 0.000322413 0.000005761 8 6 0.000442946 0.001660873 0.000458829 9 1 -0.000580828 -0.000412593 -0.000149322 10 1 -0.000074980 0.000415956 -0.000259678 11 6 -0.000734683 -0.001159018 -0.001129399 12 1 0.000072872 -0.000191101 -0.000158464 13 1 -0.000607112 -0.000897715 0.000766122 14 1 0.000126599 0.000262911 -0.000032873 15 6 0.000225214 0.001333305 0.000212630 16 6 -0.000489664 0.001967339 -0.000324429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967339 RMS 0.000740813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001865718 RMS 0.000481786 Search for a local minimum. Step number 21 out of a maximum of 76 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 20 21 DE= -7.88D-04 DEPred=-2.32D-04 R= 3.41D+00 SS= 1.41D+00 RLast= 1.64D+00 DXNew= 4.1399D+00 4.9104D+00 Trust test= 3.41D+00 RLast= 1.64D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00016 0.00471 0.01353 0.01599 0.01826 Eigenvalues --- 0.02019 0.02084 0.02285 0.02335 0.02348 Eigenvalues --- 0.03339 0.04126 0.04712 0.07373 0.07731 Eigenvalues --- 0.09552 0.11070 0.11814 0.13269 0.13912 Eigenvalues --- 0.14239 0.15248 0.15397 0.16001 0.16034 Eigenvalues --- 0.17827 0.18583 0.25095 0.29305 0.30738 Eigenvalues --- 0.31520 0.34046 0.34556 0.36048 0.36325 Eigenvalues --- 0.36483 0.37041 0.40895 0.41960 0.44288 Eigenvalues --- 0.50187 0.871901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-3.75955548D-05. DIIS coeffs: 1.05057 1.62330 -3.15851 1.48463 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.690429397794 Crem= 0.000D+00 En-DIIS coeffs: 0.83014 0.00000 0.00267 0.16719 Iteration 1 RMS(Cart)= 0.06248315 RMS(Int)= 0.16594031 Iteration 2 RMS(Cart)= 0.05419768 RMS(Int)= 0.10000345 Iteration 3 RMS(Cart)= 0.06308461 RMS(Int)= 0.04507915 Iteration 4 RMS(Cart)= 0.06970219 RMS(Int)= 0.00700472 Iteration 5 RMS(Cart)= 0.01043589 RMS(Int)= 0.00447918 Iteration 6 RMS(Cart)= 0.00008277 RMS(Int)= 0.00447884 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00447884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05283 0.00035 -0.00026 0.00106 0.00161 2.05444 R2 2.04912 -0.00010 -0.00038 0.00066 -0.00140 2.04772 R3 2.84767 -0.00016 0.00086 -0.00561 -0.00761 2.84006 R4 2.93777 -0.00013 0.00330 -0.01737 -0.01444 2.92333 R5 4.08218 0.00068 0.00772 -0.01415 -0.00751 4.07468 R6 4.10337 -0.00053 -0.00012 -0.01415 -0.01758 4.08579 R7 4.77936 -0.00023 0.00015 -0.00745 -0.01277 4.76659 R8 4.09548 -0.00071 -0.00398 -0.01867 -0.02375 4.07172 R9 4.09651 0.00002 0.00406 -0.00953 -0.00899 4.08752 R10 5.06292 0.00081 -0.01434 0.14379 0.14012 5.20304 R11 2.03540 -0.00014 -0.00014 0.00025 0.00011 2.03551 R12 4.77337 0.00060 0.00748 -0.00673 -0.00439 4.76898 R13 5.06675 0.00083 -0.01285 0.13875 0.13630 5.20304 R14 6.99645 0.00001 -0.09816 0.52588 0.43809 7.43455 R15 6.93340 -0.00037 -0.02959 0.13524 0.10154 7.03494 R16 2.48821 -0.00187 0.00015 0.00110 0.00720 2.49541 R17 8.70132 0.00013 -0.11752 0.63415 0.52096 9.22228 R18 2.02526 0.00122 0.00072 0.00153 -0.00020 2.02505 R19 6.99456 -0.00001 -0.09537 0.52668 0.44131 7.43587 R20 7.92110 0.00014 -0.24845 1.30001 1.03947 8.96057 R21 2.03026 -0.00003 -0.00023 -0.00013 0.00181 2.03207 R22 2.05333 -0.00065 -0.00069 0.00091 0.00100 2.05434 R23 2.04880 0.00033 -0.00025 0.00111 -0.00086 2.04794 R24 2.84670 0.00064 0.00142 -0.00573 -0.00713 2.83957 R25 2.03540 -0.00018 -0.00015 0.00013 -0.00002 2.03538 R26 2.48718 -0.00100 0.00051 0.00300 0.00927 2.49645 R27 6.93060 -0.00028 -0.02646 0.13590 0.10553 7.03613 R28 2.02521 0.00118 0.00072 0.00166 -0.00009 2.02512 R29 8.70114 0.00021 -0.11737 0.63191 0.51891 9.22005 R30 2.03017 -0.00001 -0.00022 -0.00011 0.00184 2.03201 R31 7.92046 0.00010 -0.24794 1.30018 1.03989 8.96035 R32 7.62479 -0.00002 -0.14262 0.76133 0.62044 8.24523 A1 1.87961 0.00012 0.00064 -0.00094 0.00273 1.88233 A2 1.91119 -0.00043 -0.00097 0.00034 0.00004 1.91124 A3 1.92366 0.00024 0.00139 -0.00798 -0.00618 1.91748 A4 2.01196 -0.00007 0.00020 0.00216 0.00483 2.01679 A5 2.18084 0.00043 -0.00017 -0.00371 -0.00872 2.17212 A6 2.09032 -0.00037 -0.00026 0.00173 0.00396 2.09428 A7 1.88002 0.00006 0.00052 -0.00165 0.00182 1.88185 A8 1.91248 -0.00057 -0.00165 -0.00011 -0.00110 1.91138 A9 1.92221 0.00051 0.00178 -0.00619 -0.00394 1.91827 A10 2.01357 -0.00032 -0.00037 0.00215 0.00428 2.01785 A11 2.17830 0.00090 0.00096 -0.00348 -0.00752 2.17078 A12 2.09121 -0.00058 -0.00071 0.00155 0.00335 2.09456 A13 2.12791 -0.00008 -0.00076 0.00050 -0.00209 2.12582 A14 2.12729 -0.00032 -0.00022 0.00198 0.00174 2.12902 A15 2.02799 0.00040 0.00097 -0.00249 0.00034 2.02833 A16 2.12830 -0.00014 -0.00069 -0.00005 -0.00263 2.12567 A17 2.12779 -0.00040 -0.00056 0.00211 0.00170 2.12949 A18 2.02709 0.00053 0.00125 -0.00207 0.00093 2.02803 D1 -0.93787 -0.00016 0.04438 -0.23308 -0.18981 -1.12767 D2 2.21701 0.00003 0.05202 -0.24957 -0.20015 2.01686 D3 -3.00252 -0.00019 0.04335 -0.22734 -0.18946 3.09120 D4 0.15235 0.00000 0.05099 -0.24383 -0.19981 -0.04746 D5 3.12957 -0.00029 -0.00528 0.01566 0.00851 3.13808 D6 -0.01043 0.00003 -0.00497 0.01733 0.01101 0.00058 D7 0.00181 -0.00009 0.00267 -0.00151 -0.00227 -0.00046 D8 -3.13819 0.00023 0.00297 0.00015 0.00023 -3.13795 D9 -0.93684 -0.00013 0.04372 -0.23526 -0.19264 -1.12948 D10 2.22054 -0.00007 0.04842 -0.25111 -0.20521 2.01533 D11 -3.00193 -0.00017 0.04303 -0.22946 -0.19184 3.08942 D12 0.15546 -0.00010 0.04774 -0.24531 -0.20441 -0.04896 D13 3.12841 -0.00022 -0.00289 0.01272 0.00788 3.13630 D14 -0.00997 0.00003 -0.00459 0.01559 0.00967 -0.00031 D15 0.00327 -0.00016 0.00199 -0.00379 -0.00521 -0.00194 D16 -3.13512 0.00009 0.00030 -0.00091 -0.00343 -3.13855 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.645551 0.001800 NO RMS Displacement 0.229497 0.001200 NO Predicted change in Energy=-1.500255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738536 1.065401 0.228230 2 1 0 1.210691 1.976506 -0.130770 3 1 0 0.780117 1.074164 1.311004 4 6 0 1.482776 -0.127889 -0.301736 5 1 0 1.458482 -0.253207 -1.371292 6 1 0 2.649632 -1.834914 0.026345 7 1 0 2.177682 -0.903832 1.520483 8 6 0 -0.739553 1.065666 -0.228214 9 1 0 -1.213102 1.976742 0.128853 10 1 0 -0.779656 1.073483 -1.311165 11 6 0 -1.482634 -0.127579 0.302739 12 1 0 -1.458401 -0.253159 1.372198 13 1 0 -2.647210 -1.836570 -0.027120 14 1 0 -2.176793 -0.902830 -1.520298 15 6 0 -2.134294 -0.995971 -0.449890 16 6 0 2.135100 -0.995764 0.449943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087163 0.000000 3 H 1.083608 1.754516 0.000000 4 C 1.502897 2.128788 2.130632 0.000000 5 H 2.194429 2.563575 3.068681 1.077146 0.000000 6 H 3.479205 4.077028 3.688925 2.093591 2.423639 7 H 2.760243 3.458042 2.430954 2.098920 3.050070 8 C 1.546961 2.154664 2.163022 2.523633 2.806673 9 H 2.156225 2.437657 2.486976 3.447120 3.789521 10 H 2.162107 2.484001 3.051010 2.753332 2.602495 11 C 2.522370 3.445156 2.753330 3.026392 3.386492 12 H 2.806029 3.788716 2.603171 3.386484 4.004366 13 H 4.466533 5.425282 4.691431 4.477922 4.601146 14 H 3.928158 4.657941 4.546218 3.934192 3.695867 15 C 3.600313 4.486243 3.984972 3.722729 3.782687 16 C 2.499589 3.166409 2.619543 1.320513 2.079927 6 7 8 9 10 6 H 0.000000 7 H 1.822663 0.000000 8 C 4.468192 3.930283 0.000000 9 H 5.427701 4.661733 1.087109 0.000000 10 H 4.691238 4.546851 1.083722 1.754253 0.000000 11 C 4.479621 3.934893 1.502636 2.128627 2.131060 12 H 4.603173 3.696818 2.194848 2.564866 3.069383 13 H 5.297112 5.152150 3.478874 4.077051 3.688488 14 H 5.153179 5.311101 2.758644 3.455479 2.429310 15 C 4.880222 4.741729 2.498957 3.165527 2.619061 16 C 1.071611 1.075324 3.601807 4.488802 3.984857 11 12 13 14 15 11 C 0.000000 12 H 1.077079 0.000000 13 H 2.094205 2.424571 0.000000 14 H 2.099127 3.050359 1.822839 0.000000 15 C 1.321066 2.080529 1.071645 1.075293 0.000000 16 C 3.723360 3.783552 4.879040 4.741614 4.363189 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760224 1.078213 0.138151 2 1 0 1.185784 1.989446 -0.274736 3 1 0 0.931083 1.086979 1.208169 4 6 0 1.436006 -0.114875 -0.477119 5 1 0 1.283922 -0.240191 -1.536086 6 1 0 2.634187 -1.821593 -0.291105 7 1 0 2.344192 -0.890649 1.248812 8 6 0 -0.761867 1.078089 -0.138124 9 1 0 -1.189519 1.989037 0.273084 10 1 0 -0.931283 1.085905 -1.208493 11 6 0 -1.435753 -0.115357 0.477892 12 1 0 -1.283676 -0.240939 1.536760 13 1 0 -2.630986 -1.824654 0.289704 14 1 0 -2.342888 -0.890778 -1.249002 15 6 0 -2.172571 -0.983915 -0.191376 16 6 0 2.173825 -0.982583 0.191057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7336593 2.2199201 1.8056280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3039589959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691461497 A.U. after 12 cycles Convg = 0.8641D-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 -0.000273262 0.002315455 -0.000079193 2 1 0.000050162 0.000030021 0.000567524 3 1 0.000628373 0.000762529 0.000855703 4 6 0.005045295 -0.005802606 0.004180972 5 1 0.000292320 -0.000376475 0.000517427 6 1 0.000753991 -0.000906045 -0.000619068 7 1 -0.000428611 0.000362086 -0.000693967 8 6 0.000437779 0.002035998 0.000085081 9 1 0.000168274 0.000100115 -0.000438623 10 1 -0.000756702 0.000665793 -0.000776203 11 6 -0.005659298 -0.006390350 -0.004904285 12 1 -0.000241042 -0.000359235 -0.000505476 13 1 -0.000795952 -0.000848000 0.000611320 14 1 0.000427418 0.000326876 0.000682723 15 6 0.003286627 0.004206294 0.004341783 16 6 -0.002935371 0.003877543 -0.003825718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390350 RMS 0.002410109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006194996 RMS 0.001290234 Search for a local minimum. Step number 22 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -2.44D-04 DEPred=-1.50D-04 R= 1.62D+00 SS= 1.41D+00 RLast= 1.96D+00 DXNew= 5.0454D+00 5.8833D+00 Trust test= 1.62D+00 RLast= 1.96D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00511 0.01330 0.01609 0.01843 Eigenvalues --- 0.02035 0.02101 0.02300 0.02334 0.02350 Eigenvalues --- 0.03295 0.04184 0.04729 0.07375 0.08129 Eigenvalues --- 0.09727 0.10809 0.11292 0.12926 0.13810 Eigenvalues --- 0.14075 0.14216 0.14935 0.15998 0.16004 Eigenvalues --- 0.18387 0.18912 0.26804 0.29961 0.30780 Eigenvalues --- 0.32288 0.33346 0.34911 0.35110 0.36340 Eigenvalues --- 0.36483 0.36986 0.42000 0.42854 0.43740 Eigenvalues --- 0.50094 1.045111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53404820D-04 EMin= 2.84270844D-04 Quartic linear search produced a step of -0.27350. Iteration 1 RMS(Cart)= 0.04899663 RMS(Int)= 0.00285971 Iteration 2 RMS(Cart)= 0.00320083 RMS(Int)= 0.00145462 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00145461 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 0.00032 -0.00044 -0.00034 -0.00107 2.05337 R2 2.04772 0.00005 0.00038 0.00121 0.00212 2.04984 R3 2.84006 0.00193 0.00208 0.00599 0.00899 2.84905 R4 2.92333 -0.00025 0.00395 -0.00078 0.00326 2.92659 R5 4.07468 -0.00090 0.00205 0.00298 0.00545 4.08012 R6 4.08579 0.00047 0.00481 0.00430 0.01022 4.09601 R7 4.76659 0.00097 0.00349 0.01083 0.01600 4.78259 R8 4.07172 -0.00063 0.00650 -0.00051 0.00639 4.07811 R9 4.08752 0.00031 0.00246 0.00589 0.00950 4.09701 R10 5.20304 0.00151 -0.03832 0.03125 -0.01061 5.19243 R11 2.03551 -0.00048 -0.00003 -0.00062 -0.00065 2.03486 R12 4.76898 0.00070 0.00120 0.01210 0.01497 4.78394 R13 5.20304 0.00145 -0.03728 0.02982 -0.01098 5.19207 R14 7.43455 0.00109 -0.11982 0.04153 -0.08146 7.35308 R15 7.03494 0.00044 -0.02777 0.02537 -0.00091 7.03403 R16 2.49541 -0.00555 -0.00197 -0.00332 -0.00704 2.48837 R17 9.22228 0.00040 -0.14248 0.05608 -0.08791 9.13437 R18 2.02505 0.00109 0.00006 0.00310 0.00403 2.02908 R19 7.43587 0.00111 -0.12070 0.04186 -0.08198 7.35389 R20 8.96057 -0.00147 -0.28429 0.07124 -0.20922 8.75135 R21 2.03207 -0.00038 -0.00050 -0.00203 -0.00319 2.02888 R22 2.05434 0.00053 -0.00027 -0.00040 -0.00098 2.05336 R23 2.04794 -0.00011 0.00024 0.00116 0.00194 2.04987 R24 2.83957 0.00191 0.00195 0.00641 0.00927 2.84884 R25 2.03538 -0.00047 0.00001 -0.00062 -0.00061 2.03477 R26 2.49645 -0.00619 -0.00254 -0.00367 -0.00796 2.48849 R27 7.03613 0.00043 -0.02886 0.02592 -0.00151 7.03462 R28 2.02512 0.00108 0.00003 0.00303 0.00392 2.02903 R29 9.22005 0.00036 -0.14192 0.05735 -0.08607 9.13398 R30 2.03201 -0.00042 -0.00050 -0.00199 -0.00315 2.02886 R31 8.96035 -0.00134 -0.28441 0.07132 -0.20923 8.75112 R32 8.24523 -0.00080 -0.16969 0.05466 -0.11560 8.12964 A1 1.88233 -0.00034 -0.00075 -0.00526 -0.00700 1.87533 A2 1.91124 -0.00010 -0.00001 -0.00084 -0.00104 1.91020 A3 1.91748 0.00093 0.00169 -0.00347 -0.00204 1.91543 A4 2.01679 -0.00008 -0.00132 0.00145 -0.00064 2.01615 A5 2.17212 0.00121 0.00239 0.00002 0.00396 2.17608 A6 2.09428 -0.00113 -0.00108 -0.00148 -0.00336 2.09092 A7 1.88185 -0.00029 -0.00050 -0.00523 -0.00672 1.87512 A8 1.91138 -0.00002 0.00030 -0.00111 -0.00098 1.91040 A9 1.91827 0.00075 0.00108 -0.00356 -0.00277 1.91550 A10 2.01785 -0.00023 -0.00117 0.00050 -0.00143 2.01642 A11 2.17078 0.00143 0.00206 0.00153 0.00513 2.17591 A12 2.09456 -0.00119 -0.00092 -0.00204 -0.00374 2.09082 A13 2.12582 0.00009 0.00057 -0.00025 0.00088 2.12669 A14 2.12902 -0.00068 -0.00048 0.00116 0.00070 2.12972 A15 2.02833 0.00058 -0.00009 -0.00091 -0.00157 2.02676 A16 2.12567 0.00005 0.00072 -0.00022 0.00107 2.12673 A17 2.12949 -0.00063 -0.00046 0.00085 0.00038 2.12986 A18 2.02803 0.00058 -0.00026 -0.00062 -0.00144 2.02659 D1 -1.12767 -0.00042 0.05191 -0.01624 0.03607 -1.09161 D2 2.01686 -0.00094 0.05474 -0.01270 0.04291 2.05976 D3 3.09120 -0.00050 0.05182 -0.00727 0.04641 3.13761 D4 -0.04746 -0.00103 0.05465 -0.00372 0.05325 0.00579 D5 3.13808 0.00018 -0.00233 0.00035 -0.00127 3.13680 D6 0.00058 0.00004 -0.00301 0.00044 -0.00205 -0.00147 D7 -0.00046 -0.00037 0.00062 0.00403 0.00584 0.00538 D8 -3.13795 -0.00051 -0.00006 0.00413 0.00506 -3.13290 D9 -1.12948 -0.00037 0.05269 -0.01612 0.03697 -1.09251 D10 2.01533 -0.00090 0.05613 -0.01368 0.04332 2.05865 D11 3.08942 -0.00045 0.05247 -0.00695 0.04738 3.13680 D12 -0.04896 -0.00098 0.05591 -0.00451 0.05373 0.00477 D13 3.13630 0.00027 -0.00216 0.00207 0.00061 3.13691 D14 -0.00031 0.00014 -0.00264 0.00106 -0.00108 -0.00138 D15 -0.00194 -0.00029 0.00143 0.00461 0.00721 0.00527 D16 -3.13855 -0.00042 0.00094 0.00360 0.00552 -3.13302 Item Value Threshold Converged? Maximum Force 0.006195 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.135294 0.001800 NO RMS Displacement 0.051505 0.001200 NO Predicted change in Energy=-1.696034D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737778 1.071647 0.234221 2 1 0 1.208617 1.992634 -0.098617 3 1 0 0.774992 1.060646 1.318257 4 6 0 1.499957 -0.108178 -0.313611 5 1 0 1.519458 -0.189854 -1.387134 6 1 0 2.636680 -1.839813 -0.016146 7 1 0 2.106131 -0.971685 1.495597 8 6 0 -0.738382 1.071777 -0.234161 9 1 0 -1.210294 1.992575 0.097664 10 1 0 -0.774792 1.060211 -1.318234 11 6 0 -1.499680 -0.108438 0.313743 12 1 0 -1.519343 -0.190227 1.387206 13 1 0 -2.635374 -1.840733 0.016094 14 1 0 -2.105198 -0.972101 -1.495570 15 6 0 -2.108638 -1.014414 -0.422786 16 6 0 2.109461 -1.013799 0.422790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086594 0.000000 3 H 1.084730 1.750475 0.000000 4 C 1.507655 2.131786 2.134178 0.000000 5 H 2.198000 2.553459 3.071990 1.076802 0.000000 6 H 3.484984 4.090699 3.695832 2.092650 2.418710 7 H 2.763814 3.483423 2.435930 2.094356 3.043942 8 C 1.548687 2.158045 2.168046 2.531554 2.831767 9 H 2.159107 2.426861 2.509920 3.453660 3.797258 10 H 2.167515 2.508145 3.058254 2.747523 2.613617 11 C 2.530839 3.452451 2.747715 3.064538 3.466238 12 H 2.831307 3.796619 2.614079 3.466365 4.114763 13 H 4.461804 5.429929 4.663070 4.495711 4.685838 14 H 3.905330 4.660741 4.510563 3.891084 3.709690 15 C 3.589623 4.489054 3.956314 3.722249 3.843559 16 C 2.503230 3.181513 2.624118 1.316788 2.074323 6 7 8 9 10 6 H 0.000000 7 H 1.822222 0.000000 8 C 4.462727 3.906284 0.000000 9 H 5.431331 4.662589 1.086590 0.000000 10 H 4.663016 4.510651 1.084747 1.750352 0.000000 11 C 4.496216 3.891510 1.507541 2.131828 2.134140 12 H 4.686476 3.710322 2.198040 2.554027 3.072028 13 H 5.272153 5.042425 3.484812 4.090447 3.695629 14 H 5.042522 5.165499 2.763471 3.482607 2.435512 15 C 4.833702 4.631015 2.503072 3.181175 2.623936 16 C 1.073743 1.073638 3.590463 4.490519 3.956210 11 12 13 14 15 11 C 0.000000 12 H 1.076754 0.000000 13 H 2.092663 2.418603 0.000000 14 H 2.094321 3.043839 1.822289 0.000000 15 C 1.316851 2.074277 1.073717 1.073624 0.000000 16 C 3.722562 3.844033 4.833496 4.630896 4.302018 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758150 1.082682 0.155626 2 1 0 1.191503 2.003676 -0.224719 3 1 0 0.908741 1.071691 1.229795 4 6 0 1.458760 -0.097131 -0.469043 5 1 0 1.365674 -0.178816 -1.538700 6 1 0 2.620432 -1.828740 -0.292307 7 1 0 2.251180 -0.960611 1.266699 8 6 0 -0.758961 1.082776 -0.155510 9 1 0 -1.193528 2.003567 0.223927 10 1 0 -0.908756 1.071200 -1.229802 11 6 0 -1.458634 -0.097451 0.469151 12 1 0 -1.365713 -0.179231 1.538766 13 1 0 -2.619225 -1.829772 0.292146 14 1 0 -2.250375 -0.961142 -1.266754 15 6 0 -2.141391 -1.003446 -0.199513 16 6 0 2.142087 -1.002733 0.199448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6329751 2.2416649 1.8120231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1964139695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691610342 A.U. after 11 cycles Convg = 0.2687D-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 0.001005316 0.000226445 0.000514358 2 1 -0.000070046 0.000137232 -0.000281363 3 1 -0.000170996 0.000335005 0.000197227 4 6 0.000648621 -0.001560548 0.001650728 5 1 0.000175228 0.000116774 0.000079419 6 1 -0.000147271 0.000273422 -0.000095892 7 1 -0.000229436 0.000436870 0.000617373 8 6 -0.000930356 -0.000054183 -0.000561227 9 1 0.000204590 0.000145895 0.000361408 10 1 0.000116784 0.000321691 -0.000196916 11 6 -0.000856006 -0.001650542 -0.001766796 12 1 -0.000156259 0.000131831 -0.000045453 13 1 0.000142891 0.000249678 0.000090219 14 1 0.000216752 0.000423333 -0.000626779 15 6 -0.000114068 0.000264658 0.002199253 16 6 0.000164257 0.000202437 -0.002135560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199253 RMS 0.000741416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001795905 RMS 0.000453654 Search for a local minimum. Step number 23 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -1.49D-04 DEPred=-1.70D-04 R= 8.78D-01 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D+00 1.1525D+00 Trust test= 8.78D-01 RLast= 3.84D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00516 0.01267 0.01606 0.01838 Eigenvalues --- 0.01939 0.02095 0.02296 0.02334 0.02404 Eigenvalues --- 0.03293 0.04168 0.04765 0.07617 0.08034 Eigenvalues --- 0.09684 0.10834 0.11472 0.13007 0.13946 Eigenvalues --- 0.14279 0.14445 0.15204 0.16000 0.16121 Eigenvalues --- 0.18498 0.18673 0.25699 0.29401 0.30787 Eigenvalues --- 0.32241 0.33529 0.34473 0.35164 0.36323 Eigenvalues --- 0.36483 0.36721 0.41681 0.42873 0.43184 Eigenvalues --- 0.49991 0.865531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73255061D-05 EMin= 3.69472783D-04 Quartic linear search produced a step of 0.01006. Iteration 1 RMS(Cart)= 0.01058310 RMS(Int)= 0.00003922 Iteration 2 RMS(Cart)= 0.00006074 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00024 -0.00001 0.00016 0.00016 2.05353 R2 2.04984 -0.00001 0.00002 0.00023 0.00024 2.05009 R3 2.84905 0.00024 0.00009 0.00108 0.00115 2.85021 R4 2.92659 0.00033 0.00003 0.00230 0.00233 2.92893 R5 4.08012 -0.00027 0.00005 -0.00204 -0.00200 4.07812 R6 4.09601 0.00013 0.00010 0.00275 0.00284 4.09885 R7 4.78259 0.00016 0.00016 0.00473 0.00488 4.78747 R8 4.07811 -0.00009 0.00006 -0.00089 -0.00084 4.07728 R9 4.09701 0.00006 0.00010 0.00228 0.00237 4.09938 R10 5.19243 0.00039 -0.00011 0.01272 0.01265 5.20508 R11 2.03486 -0.00008 -0.00001 -0.00020 -0.00021 2.03465 R12 4.78394 0.00002 0.00015 0.00357 0.00370 4.78765 R13 5.19207 0.00036 -0.00011 0.01231 0.01225 5.20431 R14 7.35308 0.00032 -0.00082 0.03021 0.02943 7.38251 R15 7.03403 0.00013 -0.00001 0.01745 0.01744 7.05147 R16 2.48837 -0.00169 -0.00007 -0.00098 -0.00103 2.48734 R17 9.13437 -0.00002 -0.00088 0.04227 0.04140 9.17577 R18 2.02908 -0.00023 0.00004 -0.00033 -0.00029 2.02879 R19 7.35389 0.00030 -0.00082 0.02958 0.02880 7.38268 R20 8.75135 -0.00016 -0.00210 0.05670 0.05455 8.80590 R21 2.02888 0.00061 -0.00003 0.00039 0.00037 2.02925 R22 2.05336 0.00034 -0.00001 0.00020 0.00020 2.05356 R23 2.04987 -0.00005 0.00002 0.00017 0.00018 2.05006 R24 2.84884 0.00019 0.00009 0.00123 0.00130 2.85014 R25 2.03477 -0.00005 -0.00001 -0.00012 -0.00013 2.03464 R26 2.48849 -0.00180 -0.00008 -0.00119 -0.00125 2.48724 R27 7.03462 0.00009 -0.00002 0.01689 0.01688 7.05150 R28 2.02903 -0.00022 0.00004 -0.00032 -0.00028 2.02875 R29 9.13398 -0.00001 -0.00087 0.04300 0.04214 9.17612 R30 2.02886 0.00061 -0.00003 0.00042 0.00039 2.02925 R31 8.75112 -0.00015 -0.00210 0.05679 0.05464 8.80577 R32 8.12964 0.00001 -0.00116 0.04293 0.04176 8.17140 A1 1.87533 0.00003 -0.00007 0.00030 0.00025 1.87558 A2 1.91020 -0.00009 -0.00001 -0.00081 -0.00083 1.90937 A3 1.91543 0.00091 -0.00002 0.00210 0.00208 1.91752 A4 2.01615 -0.00035 -0.00001 -0.00027 -0.00027 2.01588 A5 2.17608 0.00071 0.00004 0.00050 0.00051 2.17659 A6 2.09092 -0.00036 -0.00003 -0.00019 -0.00022 2.09070 A7 1.87512 0.00005 -0.00007 0.00045 0.00040 1.87552 A8 1.91040 -0.00009 -0.00001 -0.00101 -0.00103 1.90938 A9 1.91550 0.00088 -0.00003 0.00195 0.00193 1.91743 A10 2.01642 -0.00038 -0.00001 -0.00068 -0.00068 2.01574 A11 2.17591 0.00071 0.00005 0.00094 0.00097 2.17688 A12 2.09082 -0.00033 -0.00004 -0.00023 -0.00026 2.09056 A13 2.12669 0.00015 0.00001 0.00032 0.00033 2.12702 A14 2.12972 -0.00068 0.00001 -0.00122 -0.00121 2.12851 A15 2.02676 0.00054 -0.00002 0.00090 0.00089 2.02765 A16 2.12673 0.00013 0.00001 0.00027 0.00027 2.12701 A17 2.12986 -0.00067 0.00000 -0.00133 -0.00133 2.12853 A18 2.02659 0.00054 -0.00001 0.00107 0.00106 2.02764 D1 -1.09161 0.00034 0.00036 -0.00383 -0.00348 -1.09508 D2 2.05976 0.00005 0.00043 -0.00819 -0.00778 2.05198 D3 3.13761 -0.00019 0.00047 -0.00495 -0.00451 3.13310 D4 0.00579 -0.00047 0.00054 -0.00932 -0.00881 -0.00302 D5 3.13680 0.00018 -0.00001 0.00183 0.00182 3.13862 D6 -0.00147 0.00018 -0.00002 0.00202 0.00200 0.00052 D7 0.00538 -0.00011 0.00006 -0.00271 -0.00266 0.00272 D8 -3.13290 -0.00011 0.00005 -0.00252 -0.00248 -3.13538 D9 -1.09251 0.00035 0.00037 -0.00326 -0.00289 -1.09541 D10 2.05865 0.00011 0.00044 -0.00762 -0.00720 2.05145 D11 3.13680 -0.00017 0.00048 -0.00436 -0.00390 3.13289 D12 0.00477 -0.00042 0.00054 -0.00872 -0.00821 -0.00344 D13 3.13691 0.00015 0.00001 0.00211 0.00211 3.13902 D14 -0.00138 0.00018 -0.00001 0.00211 0.00210 0.00072 D15 0.00527 -0.00010 0.00007 -0.00242 -0.00236 0.00290 D16 -3.13302 -0.00008 0.00006 -0.00242 -0.00238 -3.13540 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.032986 0.001800 NO RMS Displacement 0.010620 0.001200 NO Predicted change in Energy=-1.883994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738632 1.069229 0.234121 2 1 0 1.208578 1.988736 -0.104308 3 1 0 0.776319 1.064277 1.318314 4 6 0 1.500781 -0.112827 -0.310615 5 1 0 1.514818 -0.200772 -1.383616 6 1 0 2.647510 -1.836673 -0.009601 7 1 0 2.123345 -0.959324 1.499807 8 6 0 -0.738870 1.069039 -0.234115 9 1 0 -1.209574 1.988313 0.103939 10 1 0 -0.776158 1.063883 -1.318305 11 6 0 -1.500522 -0.113390 0.310409 12 1 0 -1.514694 -0.201225 1.383414 13 1 0 -2.646771 -1.837546 0.009719 14 1 0 -2.122654 -0.960443 -1.499833 15 6 0 -2.119120 -1.010964 -0.427196 16 6 0 2.119752 -1.010063 0.427178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086681 0.000000 3 H 1.084859 1.750807 0.000000 4 C 1.508266 2.131786 2.136312 0.000000 5 H 2.198282 2.554282 3.073460 1.076691 0.000000 6 H 3.485325 4.088184 3.698679 2.092186 2.418074 7 H 2.763045 3.478655 2.437699 2.093268 3.042998 8 C 1.549921 2.157602 2.169298 2.533514 2.830703 9 H 2.158047 2.427102 2.504459 3.454369 3.798319 10 H 2.169019 2.503661 3.059729 2.754003 2.617668 11 C 2.533421 3.454005 2.754411 3.064880 3.459716 12 H 2.830620 3.798086 2.618105 3.459861 4.102975 13 H 4.467735 5.432969 4.674456 4.503272 4.683934 14 H 3.913199 4.662859 4.521668 3.906657 3.717770 15 C 3.596011 4.491774 3.966988 3.731477 3.844042 16 C 2.503642 3.178917 2.627132 1.316244 2.073614 6 7 8 9 10 6 H 0.000000 7 H 1.822857 0.000000 8 C 4.467789 3.913184 0.000000 9 H 5.433278 4.663191 1.086696 0.000000 10 H 4.674124 4.521309 1.084844 1.750771 0.000000 11 C 4.503142 3.906749 1.508231 2.131769 2.136208 12 H 4.683922 3.718009 2.198152 2.554257 3.073308 13 H 5.294317 5.074016 3.485366 4.087984 3.698801 14 H 5.073759 5.198687 2.763277 3.478644 2.438012 15 C 4.855610 4.659883 2.503754 3.178843 2.627283 16 C 1.073587 1.073834 3.596066 4.492121 3.966643 11 12 13 14 15 11 C 0.000000 12 H 1.076687 0.000000 13 H 2.092131 2.417888 0.000000 14 H 2.093208 3.042883 1.822842 0.000000 15 C 1.316192 2.073478 1.073567 1.073832 0.000000 16 C 3.731493 3.844191 4.855795 4.659811 4.324117 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759570 1.080929 -0.153679 2 1 0 -1.190740 2.000342 0.233166 3 1 0 -0.913164 1.075979 -1.227598 4 6 0 -1.458763 -0.101280 0.469521 5 1 0 -1.357776 -0.189236 1.537851 6 1 0 -2.630807 -1.825344 0.293012 7 1 0 -2.271494 -0.947881 -1.263830 8 6 0 0.759584 1.081019 0.153612 9 1 0 1.191197 2.000387 -0.232886 10 1 0 0.912784 1.075861 1.227572 11 6 0 1.458759 -0.101258 -0.469393 12 1 0 1.357939 -0.189081 -1.537746 13 1 0 2.630949 -1.825195 -0.293255 14 1 0 2.271364 -0.948207 1.263775 15 6 0 2.152973 -0.998719 0.197685 16 6 0 -2.153025 -0.998629 -0.197758 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6587496 2.2275656 1.8048365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0642935720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691640082 A.U. after 13 cycles Convg = 0.1938D-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 0.000514391 0.000015559 -0.000070662 2 1 -0.000016897 0.000105721 -0.000162731 3 1 -0.000115141 0.000139856 0.000045518 4 6 0.000415365 -0.000667177 0.001385664 5 1 0.000009449 0.000087120 -0.000005990 6 1 -0.000070481 0.000198347 -0.000080384 7 1 -0.000156354 0.000258574 0.000501179 8 6 -0.000516421 -0.000091067 0.000025347 9 1 0.000071306 0.000098688 0.000188012 10 1 0.000095169 0.000148821 -0.000066008 11 6 -0.000429742 -0.000632073 -0.001288554 12 1 -0.000008944 0.000087649 0.000017310 13 1 0.000078310 0.000178870 0.000086128 14 1 0.000151512 0.000256455 -0.000506921 15 6 -0.000226647 -0.000096356 0.001348299 16 6 0.000205125 -0.000088986 -0.001416208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416208 RMS 0.000461447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908435 RMS 0.000270492 Search for a local minimum. Step number 24 out of a maximum of 76 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 22 23 24 DE= -2.97D-05 DEPred=-1.88D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D+00 3.5785D-01 Trust test= 1.58D+00 RLast= 1.19D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00027 0.00483 0.01196 0.01606 0.01839 Eigenvalues --- 0.01888 0.02097 0.02297 0.02334 0.02429 Eigenvalues --- 0.03279 0.04204 0.04759 0.07395 0.08016 Eigenvalues --- 0.09680 0.10870 0.11342 0.12980 0.13834 Eigenvalues --- 0.14204 0.14224 0.14737 0.15862 0.16003 Eigenvalues --- 0.18597 0.18812 0.25501 0.28372 0.30798 Eigenvalues --- 0.32238 0.33498 0.34248 0.35137 0.36257 Eigenvalues --- 0.36481 0.36981 0.38477 0.42414 0.43478 Eigenvalues --- 0.50163 0.760381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-9.15345534D-06. DIIS coeffs: 2.41513 -1.41513 Iteration 1 RMS(Cart)= 0.02490796 RMS(Int)= 0.00020068 Iteration 2 RMS(Cart)= 0.00033021 RMS(Int)= 0.00009012 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05353 0.00015 0.00023 0.00028 0.00058 2.05411 R2 2.05009 0.00001 0.00034 -0.00027 0.00003 2.05012 R3 2.85021 -0.00008 0.00163 -0.00095 0.00056 2.85077 R4 2.92893 0.00016 0.00330 -0.00116 0.00212 2.93105 R5 4.07812 -0.00008 -0.00283 -0.00120 -0.00413 4.07398 R6 4.09885 -0.00005 0.00402 -0.00093 0.00304 4.10189 R7 4.78747 0.00003 0.00691 0.00145 0.00830 4.79578 R8 4.07728 -0.00002 -0.00118 -0.00131 -0.00259 4.07468 R9 4.09938 -0.00007 0.00335 -0.00104 0.00225 4.10163 R10 5.20508 0.00021 0.01791 0.00424 0.02236 5.22744 R11 2.03465 0.00000 -0.00030 0.00024 -0.00006 2.03459 R12 4.78765 -0.00001 0.00524 0.00246 0.00764 4.79529 R13 5.20431 0.00022 0.01733 0.00574 0.02329 5.22760 R14 7.38251 0.00026 0.04165 0.03460 0.07641 7.45892 R15 7.05147 0.00010 0.02468 0.02246 0.04718 7.09865 R16 2.48734 -0.00091 -0.00146 0.00018 -0.00115 2.48619 R17 9.17577 -0.00005 0.05858 0.04800 0.10660 9.28238 R18 2.02879 -0.00013 -0.00042 -0.00017 -0.00060 2.02819 R19 7.38268 0.00024 0.04075 0.03464 0.07556 7.45824 R20 8.80590 -0.00008 0.07720 0.05668 0.13368 8.93959 R21 2.02925 0.00047 0.00052 0.00060 0.00115 2.03041 R22 2.05356 0.00017 0.00028 0.00025 0.00061 2.05417 R23 2.05006 0.00001 0.00026 -0.00021 0.00000 2.05006 R24 2.85014 -0.00009 0.00185 -0.00093 0.00079 2.85094 R25 2.03464 0.00001 -0.00018 0.00022 0.00005 2.03469 R26 2.48724 -0.00086 -0.00176 0.00056 -0.00107 2.48617 R27 7.05150 0.00009 0.02388 0.02263 0.04656 7.09806 R28 2.02875 -0.00012 -0.00040 -0.00012 -0.00052 2.02822 R29 9.17612 -0.00004 0.05963 0.04701 0.10665 9.28278 R30 2.02925 0.00048 0.00056 0.00061 0.00120 2.03045 R31 8.80577 -0.00010 0.07733 0.05679 0.13392 8.93969 R32 8.17140 0.00002 0.05910 0.04576 0.10480 8.27620 A1 1.87558 0.00004 0.00035 -0.00034 0.00007 1.87565 A2 1.90937 -0.00002 -0.00117 -0.00064 -0.00186 1.90751 A3 1.91752 0.00038 0.00295 -0.00151 0.00147 1.91898 A4 2.01588 -0.00039 -0.00038 -0.00179 -0.00211 2.01377 A5 2.17659 0.00064 0.00073 0.00235 0.00295 2.17954 A6 2.09070 -0.00025 -0.00031 -0.00057 -0.00083 2.08988 A7 1.87552 0.00005 0.00056 -0.00032 0.00030 1.87582 A8 1.90938 -0.00002 -0.00145 -0.00055 -0.00205 1.90733 A9 1.91743 0.00039 0.00273 -0.00111 0.00165 1.91908 A10 2.01574 -0.00036 -0.00097 -0.00128 -0.00219 2.01354 A11 2.17688 0.00057 0.00137 0.00159 0.00283 2.17971 A12 2.09056 -0.00022 -0.00037 -0.00031 -0.00062 2.08993 A13 2.12702 0.00009 0.00046 -0.00023 0.00023 2.12726 A14 2.12851 -0.00046 -0.00172 -0.00019 -0.00193 2.12658 A15 2.02765 0.00037 0.00126 0.00042 0.00169 2.02934 A16 2.12701 0.00009 0.00039 -0.00022 0.00017 2.12718 A17 2.12853 -0.00047 -0.00188 -0.00015 -0.00205 2.12648 A18 2.02764 0.00037 0.00150 0.00037 0.00188 2.02952 D1 -1.09508 0.00018 -0.00492 -0.01126 -0.01622 -1.11130 D2 2.05198 0.00004 -0.01101 -0.01023 -0.02136 2.03062 D3 3.13310 -0.00008 -0.00638 -0.00959 -0.01606 3.11704 D4 -0.00302 -0.00022 -0.01247 -0.00855 -0.02120 -0.02422 D5 3.13862 0.00015 0.00257 0.00165 0.00426 -3.14030 D6 0.00052 0.00016 0.00283 0.00096 0.00379 0.00432 D7 0.00272 0.00000 -0.00377 0.00273 -0.00109 0.00163 D8 -3.13538 0.00001 -0.00351 0.00204 -0.00155 -3.13693 D9 -1.09541 0.00019 -0.00410 -0.01129 -0.01543 -1.11084 D10 2.05145 0.00006 -0.01019 -0.01016 -0.02047 2.03098 D11 3.13289 -0.00008 -0.00552 -0.00992 -0.01554 3.11735 D12 -0.00344 -0.00021 -0.01162 -0.00879 -0.02059 -0.02402 D13 3.13902 0.00012 0.00299 0.00107 0.00410 -3.14006 D14 0.00072 0.00015 0.00298 0.00093 0.00391 0.00464 D15 0.00290 -0.00001 -0.00335 0.00225 -0.00115 0.00176 D16 -3.13540 0.00001 -0.00336 0.00211 -0.00133 -3.13673 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.080531 0.001800 NO RMS Displacement 0.025098 0.001200 NO Predicted change in Energy=-2.236743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739260 1.062583 0.234090 2 1 0 1.208089 1.979801 -0.112979 3 1 0 0.777268 1.067513 1.318289 4 6 0 1.503997 -0.121965 -0.302361 5 1 0 1.502869 -0.225062 -1.374073 6 1 0 2.676646 -1.826537 0.003552 7 1 0 2.165581 -0.932538 1.509267 8 6 0 -0.739331 1.062122 -0.234423 9 1 0 -1.208321 1.979112 0.113124 10 1 0 -0.777583 1.067261 -1.318582 11 6 0 -1.503712 -0.122724 0.302132 12 1 0 -1.502377 -0.225584 1.373918 13 1 0 -2.676134 -1.827588 -0.003370 14 1 0 -2.165269 -0.933957 -1.509293 15 6 0 -2.145516 -1.001610 -0.437139 16 6 0 2.145902 -1.000578 0.437160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086990 0.000000 3 H 1.084876 1.751115 0.000000 4 C 1.508561 2.130927 2.137639 0.000000 5 H 2.197116 2.557083 3.073445 1.076660 0.000000 6 H 3.486205 4.081476 3.702931 2.091471 2.416677 7 H 2.764231 3.468456 2.442148 2.092060 3.041934 8 C 1.551044 2.156230 2.170488 2.537558 2.825439 9 H 2.155860 2.426965 2.495195 3.455984 3.797458 10 H 2.170628 2.495816 3.061151 2.766328 2.621762 11 C 2.537815 3.456413 2.766245 3.067853 3.443786 12 H 2.825512 3.797527 2.621445 3.443680 4.072217 13 H 4.480445 5.440166 4.696209 4.524604 4.680916 14 H 3.932155 4.671105 4.545286 3.947091 3.738455 15 C 3.610176 4.498950 3.988165 3.756446 3.845982 16 C 2.505297 3.172508 2.631834 1.315634 2.072555 6 7 8 9 10 6 H 0.000000 7 H 1.824171 0.000000 8 C 4.479943 3.931621 0.000000 9 H 5.439480 4.670132 1.087019 0.000000 10 H 4.696148 4.545122 1.084845 1.751225 0.000000 11 C 4.524104 3.946731 1.508651 2.130891 2.137765 12 H 4.680297 3.737916 2.197086 2.556708 3.073488 13 H 5.352785 5.150863 3.486404 4.081545 3.703300 14 H 5.150684 5.279012 2.764583 3.468999 2.442727 15 C 4.912022 4.730626 2.505481 3.172669 2.632187 16 C 1.073272 1.074444 3.609755 4.498262 3.988151 11 12 13 14 15 11 C 0.000000 12 H 1.076711 0.000000 13 H 2.091522 2.416825 0.000000 14 H 2.092132 3.042059 1.824106 0.000000 15 C 1.315627 2.072624 1.073290 1.074468 0.000000 16 C 3.756134 3.845526 4.912234 4.730678 4.379574 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761147 1.075608 -0.149628 2 1 0 -1.188271 1.992712 0.247905 3 1 0 -0.920816 1.080432 -1.222679 4 6 0 -1.460344 -0.109129 0.469466 5 1 0 -1.338693 -0.212132 1.534261 6 1 0 -2.659413 -1.814089 0.297427 7 1 0 -2.321165 -0.920064 -1.256248 8 6 0 0.760746 1.075645 0.149671 9 1 0 1.187395 1.992750 -0.248451 10 1 0 0.920650 1.080891 1.222654 11 6 0 1.460328 -0.109012 -0.469363 12 1 0 1.338529 -0.211966 -1.534197 13 1 0 2.660204 -1.813487 -0.297529 14 1 0 2.321613 -0.919882 1.256237 15 6 0 2.181460 -0.987635 0.193106 16 6 0 -2.181048 -0.988005 -0.193148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7297539 2.1923763 1.7868812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7679167696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691664987 A.U. after 10 cycles Convg = 0.4523D-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 0.000105777 -0.000070785 -0.000353584 2 1 0.000004541 -0.000012324 0.000041763 3 1 -0.000106065 0.000010703 0.000021837 4 6 -0.000125582 0.000076776 0.000316150 5 1 -0.000037435 0.000009740 -0.000089144 6 1 0.000016026 0.000023358 -0.000058373 7 1 -0.000007889 -0.000014962 0.000112727 8 6 -0.000134320 0.000008182 0.000409851 9 1 -0.000043333 -0.000027786 -0.000087589 10 1 0.000111457 0.000012839 -0.000035469 11 6 0.000189929 0.000117894 -0.000268959 12 1 0.000023569 0.000002007 0.000052787 13 1 -0.000001637 0.000036114 0.000068731 14 1 0.000010017 0.000004446 -0.000095916 15 6 -0.000094260 -0.000097051 0.000080055 16 6 0.000089205 -0.000079150 -0.000114867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409851 RMS 0.000121332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000190645 RMS 0.000068914 Search for a local minimum. Step number 25 out of a maximum of 76 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 22 23 24 25 DE= -2.49D-05 DEPred=-2.24D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D+00 8.9782D-01 Trust test= 1.11D+00 RLast= 2.99D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00024 0.00472 0.01272 0.01607 0.01842 Eigenvalues --- 0.01975 0.02101 0.02298 0.02334 0.02458 Eigenvalues --- 0.03276 0.04180 0.04759 0.07526 0.08032 Eigenvalues --- 0.09721 0.10850 0.11232 0.12934 0.13774 Eigenvalues --- 0.14098 0.14250 0.14604 0.15818 0.16004 Eigenvalues --- 0.18593 0.18892 0.24306 0.27833 0.30817 Eigenvalues --- 0.32206 0.33419 0.34293 0.35111 0.36164 Eigenvalues --- 0.36485 0.36950 0.37910 0.42340 0.43379 Eigenvalues --- 0.50152 0.760191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-6.59126116D-07. DIIS coeffs: 1.18559 -0.37624 0.19065 Iteration 1 RMS(Cart)= 0.00366931 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05411 -0.00004 0.00008 -0.00014 -0.00006 2.05405 R2 2.05012 0.00010 -0.00004 0.00017 0.00013 2.05024 R3 2.85077 -0.00012 -0.00012 -0.00019 -0.00031 2.85046 R4 2.93105 0.00001 -0.00005 -0.00021 -0.00026 2.93079 R5 4.07398 0.00008 -0.00039 0.00080 0.00042 4.07440 R6 4.10189 -0.00010 0.00002 -0.00084 -0.00082 4.10108 R7 4.79578 -0.00005 0.00061 -0.00125 -0.00064 4.79514 R8 4.07468 0.00003 -0.00032 0.00028 -0.00004 4.07464 R9 4.10163 -0.00009 -0.00003 -0.00072 -0.00076 4.10087 R10 5.22744 -0.00004 0.00174 -0.00347 -0.00174 5.22571 R11 2.03459 0.00009 0.00003 0.00022 0.00025 2.03484 R12 4.79529 0.00000 0.00071 -0.00114 -0.00042 4.79487 R13 5.22760 -0.00003 0.00199 -0.00380 -0.00182 5.22579 R14 7.45892 0.00008 0.00857 0.00382 0.01238 7.47130 R15 7.09865 0.00000 0.00543 0.00214 0.00758 7.10624 R16 2.48619 0.00004 -0.00002 0.00014 0.00012 2.48631 R17 9.28238 -0.00004 0.01189 0.00502 0.01691 9.29928 R18 2.02819 0.00003 -0.00005 0.00003 -0.00002 2.02817 R19 7.45824 0.00010 0.00853 0.00411 0.01263 7.47087 R20 8.93959 -0.00002 0.01441 0.00488 0.01930 8.95889 R21 2.03041 0.00009 0.00014 0.00010 0.00024 2.03065 R22 2.05417 -0.00009 0.00008 -0.00019 -0.00011 2.05406 R23 2.05006 0.00012 -0.00003 0.00020 0.00016 2.05022 R24 2.85094 -0.00012 -0.00010 -0.00029 -0.00039 2.85054 R25 2.03469 0.00005 0.00003 0.00012 0.00015 2.03484 R26 2.48617 0.00006 0.00004 0.00005 0.00008 2.48626 R27 7.09806 0.00002 0.00542 0.00253 0.00796 7.10602 R28 2.02822 0.00003 -0.00004 -0.00001 -0.00005 2.02818 R29 9.28278 -0.00005 0.01176 0.00482 0.01658 9.29935 R30 2.03045 0.00008 0.00015 0.00005 0.00020 2.03065 R31 8.93969 -0.00002 0.01444 0.00502 0.01946 8.95915 R32 8.27620 -0.00001 0.01149 0.00432 0.01581 8.29201 A1 1.87565 -0.00003 -0.00003 -0.00021 -0.00025 1.87540 A2 1.90751 0.00003 -0.00019 -0.00009 -0.00028 1.90723 A3 1.91898 0.00004 -0.00013 0.00089 0.00076 1.91974 A4 2.01377 -0.00013 -0.00034 -0.00030 -0.00064 2.01313 A5 2.17954 0.00019 0.00045 0.00055 0.00100 2.18054 A6 2.08988 -0.00006 -0.00011 -0.00025 -0.00037 2.08951 A7 1.87582 -0.00005 -0.00002 -0.00037 -0.00040 1.87542 A8 1.90733 0.00003 -0.00018 -0.00001 -0.00020 1.90713 A9 1.91908 0.00004 -0.00006 0.00069 0.00063 1.91971 A10 2.01354 -0.00011 -0.00028 -0.00019 -0.00047 2.01308 A11 2.17971 0.00018 0.00034 0.00051 0.00085 2.18056 A12 2.08993 -0.00007 -0.00007 -0.00032 -0.00038 2.08955 A13 2.12726 -0.00004 -0.00002 -0.00040 -0.00042 2.12683 A14 2.12658 -0.00004 -0.00013 0.00017 0.00005 2.12663 A15 2.02934 0.00007 0.00014 0.00023 0.00037 2.02972 A16 2.12718 -0.00002 -0.00002 -0.00035 -0.00036 2.12682 A17 2.12648 -0.00004 -0.00013 0.00025 0.00013 2.12661 A18 2.02952 0.00006 0.00015 0.00009 0.00024 2.02976 D1 -1.11130 0.00002 -0.00235 -0.00120 -0.00355 -1.11485 D2 2.03062 -0.00003 -0.00248 -0.00234 -0.00482 2.02580 D3 3.11704 0.00001 -0.00212 -0.00141 -0.00353 3.11351 D4 -0.02422 -0.00003 -0.00225 -0.00254 -0.00480 -0.02902 D5 -3.14030 0.00007 0.00044 0.00071 0.00116 -3.13915 D6 0.00432 0.00008 0.00032 0.00063 0.00095 0.00527 D7 0.00163 0.00003 0.00031 -0.00047 -0.00016 0.00147 D8 -3.13693 0.00004 0.00019 -0.00056 -0.00037 -3.13730 D9 -1.11084 0.00000 -0.00231 -0.00160 -0.00391 -1.11475 D10 2.03098 -0.00006 -0.00243 -0.00269 -0.00512 2.02585 D11 3.11735 0.00001 -0.00214 -0.00154 -0.00368 3.11367 D12 -0.02402 -0.00005 -0.00226 -0.00264 -0.00489 -0.02891 D13 -3.14006 0.00008 0.00036 0.00057 0.00093 -3.13913 D14 0.00464 0.00007 0.00033 0.00022 0.00055 0.00518 D15 0.00176 0.00002 0.00024 -0.00057 -0.00033 0.00143 D16 -3.13673 0.00001 0.00021 -0.00092 -0.00071 -3.13744 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012430 0.001800 NO RMS Displacement 0.003672 0.001200 NO Predicted change in Energy=-1.103451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738832 1.061338 0.235144 2 1 0 1.208210 1.978645 -0.110849 3 1 0 0.774847 1.066333 1.319477 4 6 0 1.504445 -0.122643 -0.300851 5 1 0 1.501630 -0.226486 -1.372622 6 1 0 2.681866 -1.824090 0.003015 7 1 0 2.172159 -0.930787 1.509885 8 6 0 -0.738975 1.060934 -0.235386 9 1 0 -1.208689 1.978045 0.110675 10 1 0 -0.775165 1.065877 -1.319701 11 6 0 -1.504179 -0.123308 0.300744 12 1 0 -1.501273 -0.227004 1.372528 13 1 0 -2.681047 -1.825161 -0.002904 14 1 0 -2.171814 -0.931777 -1.509866 15 6 0 -2.149600 -1.000294 -0.437710 16 6 0 2.150124 -0.999372 0.437732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084942 1.750985 0.000000 4 C 1.508399 2.130556 2.138093 0.000000 5 H 2.196648 2.557492 3.073595 1.076793 0.000000 6 H 3.486396 4.079879 3.704637 2.091309 2.416127 7 H 2.765493 3.467098 2.444836 2.092297 3.042120 8 C 1.550907 2.156208 2.170088 2.537336 2.823308 9 H 2.156080 2.427030 2.495363 3.455914 3.795518 10 H 2.170196 2.495645 3.060686 2.765368 2.618549 11 C 2.537477 3.456106 2.765324 3.068181 3.441757 12 H 2.823392 3.795602 2.618446 3.441719 4.068572 13 H 4.481531 5.441224 4.696023 4.528320 4.682593 14 H 3.935662 4.674652 4.547575 3.953644 3.743056 15 C 3.611939 4.500645 3.988865 3.760458 3.847639 16 C 2.505856 3.171234 2.633628 1.315697 2.072505 6 7 8 9 10 6 H 0.000000 7 H 1.824404 0.000000 8 C 4.481333 3.935432 0.000000 9 H 5.440977 4.674315 1.086960 0.000000 10 H 4.696014 4.547521 1.084931 1.750992 0.000000 11 C 4.528164 3.953417 1.508443 2.130522 2.138099 12 H 4.682403 3.742764 2.196649 2.557366 3.073577 13 H 5.362916 5.161593 3.486436 4.079843 3.704652 14 H 5.161709 5.290463 2.765542 3.467107 2.444875 15 C 4.920969 4.740839 2.505885 3.171206 2.633637 16 C 1.073260 1.074571 3.611764 4.500400 3.988877 11 12 13 14 15 11 C 0.000000 12 H 1.076792 0.000000 13 H 2.091298 2.416151 0.000000 14 H 2.092288 3.042125 1.824387 0.000000 15 C 1.315670 2.072502 1.073265 1.074573 0.000000 16 C 3.760344 3.847480 4.921006 4.740976 4.387941 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760835 1.074547 -0.150285 2 1 0 -1.188343 1.991770 0.246475 3 1 0 -0.919120 1.079451 -1.223608 4 6 0 -1.460705 -0.109574 0.468830 5 1 0 -1.336803 -0.213334 1.533426 6 1 0 -2.664503 -1.811322 0.300009 7 1 0 -2.328512 -0.918013 -1.254841 8 6 0 0.760669 1.074528 0.150281 9 1 0 1.188057 1.991724 -0.246675 10 1 0 0.919124 1.079562 1.223566 11 6 0 1.460694 -0.109574 -0.468806 12 1 0 1.336750 -0.213352 -1.533395 13 1 0 2.664746 -1.811126 -0.299972 14 1 0 2.328801 -0.917747 1.254828 15 6 0 2.185622 -0.986351 0.192048 16 6 0 -2.185477 -0.986512 -0.192037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7416528 2.1871662 1.7842530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7321043060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666570 A.U. after 9 cycles Convg = 0.2181D-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 0.000030846 0.000011515 -0.000151838 2 1 0.000003017 0.000016081 0.000011889 3 1 -0.000026886 -0.000043064 -0.000012442 4 6 -0.000001881 -0.000012401 0.000169490 5 1 -0.000041247 -0.000005096 -0.000008594 6 1 0.000012798 0.000000924 -0.000029340 7 1 -0.000010672 -0.000025347 0.000016694 8 6 -0.000063686 0.000042062 0.000169757 9 1 -0.000016051 0.000018618 -0.000024207 10 1 0.000039727 -0.000040840 0.000006228 11 6 0.000050758 0.000026190 -0.000150100 12 1 0.000042457 -0.000012252 0.000008907 13 1 -0.000011776 0.000005406 0.000030651 14 1 0.000018378 -0.000026701 -0.000016307 15 6 -0.000019308 0.000011469 0.000020320 16 6 -0.000006474 0.000033435 -0.000041107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169757 RMS 0.000052670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088896 RMS 0.000031732 Search for a local minimum. Step number 26 out of a maximum of 76 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 22 23 24 25 26 DE= -1.58D-06 DEPred=-1.10D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 4.65D-02 DXNew= 5.0454D+00 1.3954D-01 Trust test= 1.43D+00 RLast= 4.65D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00023 0.00494 0.01130 0.01607 0.01843 Eigenvalues --- 0.01852 0.02101 0.02300 0.02335 0.02547 Eigenvalues --- 0.03266 0.04166 0.04767 0.07639 0.08020 Eigenvalues --- 0.09388 0.10201 0.11255 0.12941 0.13863 Eigenvalues --- 0.14093 0.14222 0.15221 0.15732 0.16001 Eigenvalues --- 0.18795 0.19283 0.20896 0.27701 0.30823 Eigenvalues --- 0.32193 0.33404 0.34362 0.35100 0.35940 Eigenvalues --- 0.36493 0.36988 0.37398 0.41995 0.42780 Eigenvalues --- 0.49967 0.750141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.79428808D-07. DIIS coeffs: 1.35065 -0.27280 -0.25145 0.17360 Iteration 1 RMS(Cart)= 0.00171543 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 0.00001 0.00000 0.00003 0.00002 2.05407 R2 2.05024 0.00001 0.00000 0.00000 0.00001 2.05025 R3 2.85046 -0.00006 -0.00026 -0.00001 -0.00027 2.85019 R4 2.93079 0.00000 -0.00033 0.00023 -0.00011 2.93068 R5 4.07440 0.00003 0.00017 0.00024 0.00042 4.07482 R6 4.10108 -0.00004 -0.00054 -0.00002 -0.00056 4.10052 R7 4.79514 -0.00002 -0.00042 -0.00027 -0.00069 4.79445 R8 4.07464 0.00001 -0.00007 0.00030 0.00024 4.07488 R9 4.10087 -0.00003 -0.00050 0.00014 -0.00035 4.10052 R10 5.22571 -0.00001 -0.00107 -0.00005 -0.00113 5.22457 R11 2.03484 0.00001 0.00012 -0.00004 0.00008 2.03492 R12 4.79487 0.00001 -0.00020 -0.00023 -0.00042 4.79445 R13 5.22579 -0.00001 -0.00095 -0.00025 -0.00122 5.22457 R14 7.47130 0.00004 0.00518 -0.00002 0.00514 7.47645 R15 7.10624 0.00000 0.00330 -0.00101 0.00230 7.10853 R16 2.48631 -0.00003 0.00013 -0.00017 -0.00004 2.48626 R17 9.29928 -0.00002 0.00704 -0.00076 0.00627 9.30555 R18 2.02817 0.00003 0.00000 0.00004 0.00003 2.02820 R19 7.47087 0.00004 0.00531 0.00008 0.00537 7.47625 R20 8.95889 -0.00001 0.00770 0.00106 0.00879 8.96768 R21 2.03065 0.00001 0.00011 -0.00007 0.00003 2.03068 R22 2.05406 -0.00001 -0.00003 0.00004 0.00001 2.05407 R23 2.05022 0.00003 0.00003 0.00001 0.00004 2.05026 R24 2.85054 -0.00006 -0.00030 -0.00004 -0.00033 2.85021 R25 2.03484 0.00001 0.00008 -0.00002 0.00006 2.03490 R26 2.48626 0.00001 0.00016 -0.00013 0.00002 2.48627 R27 7.10602 0.00000 0.00348 -0.00106 0.00242 7.10844 R28 2.02818 0.00003 -0.00001 0.00003 0.00002 2.02820 R29 9.29935 -0.00002 0.00680 -0.00071 0.00609 9.30544 R30 2.03065 0.00001 0.00010 -0.00006 0.00003 2.03068 R31 8.95915 -0.00002 0.00776 0.00087 0.00865 8.96780 R32 8.29201 -0.00001 0.00645 -0.00003 0.00643 8.29843 A1 1.87540 0.00001 -0.00012 0.00020 0.00007 1.87547 A2 1.90723 0.00004 -0.00010 0.00022 0.00013 1.90736 A3 1.91974 -0.00006 0.00002 -0.00017 -0.00015 1.91959 A4 2.01313 -0.00006 -0.00034 -0.00006 -0.00040 2.01273 A5 2.18054 0.00009 0.00049 0.00008 0.00058 2.18112 A6 2.08951 -0.00002 -0.00015 -0.00002 -0.00018 2.08933 A7 1.87542 0.00001 -0.00018 0.00023 0.00004 1.87546 A8 1.90713 0.00005 -0.00005 0.00034 0.00029 1.90742 A9 1.91971 -0.00005 0.00001 -0.00012 -0.00011 1.91959 A10 2.01308 -0.00006 -0.00022 -0.00012 -0.00034 2.01274 A11 2.18056 0.00009 0.00035 0.00020 0.00056 2.18112 A12 2.08955 -0.00003 -0.00014 -0.00008 -0.00022 2.08933 A13 2.12683 -0.00002 -0.00019 -0.00014 -0.00033 2.12650 A14 2.12663 0.00000 0.00008 0.00014 0.00022 2.12685 A15 2.02972 0.00002 0.00011 0.00000 0.00011 2.02983 A16 2.12682 -0.00001 -0.00016 -0.00013 -0.00029 2.12653 A17 2.12661 0.00000 0.00012 0.00011 0.00023 2.12684 A18 2.02976 0.00002 0.00005 0.00002 0.00006 2.02982 D1 -1.11485 -0.00001 -0.00190 -0.00072 -0.00262 -1.11747 D2 2.02580 -0.00002 -0.00200 -0.00070 -0.00269 2.02311 D3 3.11351 -0.00001 -0.00170 -0.00100 -0.00269 3.11082 D4 -0.02902 -0.00002 -0.00180 -0.00097 -0.00276 -0.03178 D5 -3.13915 0.00003 0.00042 0.00009 0.00052 -3.13863 D6 0.00527 0.00004 0.00028 0.00039 0.00067 0.00594 D7 0.00147 0.00002 0.00032 0.00012 0.00044 0.00191 D8 -3.13730 0.00003 0.00018 0.00041 0.00060 -3.13671 D9 -1.11475 -0.00001 -0.00207 -0.00076 -0.00283 -1.11758 D10 2.02585 -0.00002 -0.00214 -0.00065 -0.00278 2.02308 D11 3.11367 -0.00001 -0.00182 -0.00117 -0.00299 3.11068 D12 -0.02891 -0.00003 -0.00189 -0.00106 -0.00294 -0.03185 D13 -3.13913 0.00003 0.00028 0.00018 0.00046 -3.13868 D14 0.00518 0.00005 0.00013 0.00061 0.00074 0.00592 D15 0.00143 0.00002 0.00021 0.00030 0.00051 0.00193 D16 -3.13744 0.00003 0.00006 0.00073 0.00080 -3.13665 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005742 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-3.672764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738625 1.061025 0.235551 2 1 0 1.208406 1.978328 -0.109930 3 1 0 0.773863 1.065715 1.319914 4 6 0 1.504261 -0.122984 -0.299948 5 1 0 1.499869 -0.227789 -1.371661 6 1 0 2.683628 -1.823049 0.002919 7 1 0 2.175197 -0.929803 1.510333 8 6 0 -0.738882 1.060711 -0.235739 9 1 0 -1.208976 1.977892 0.109642 10 1 0 -0.774110 1.065286 -1.320110 11 6 0 -1.504038 -0.123569 0.299878 12 1 0 -1.499502 -0.228347 1.371583 13 1 0 -2.682718 -1.824128 -0.002810 14 1 0 -2.174774 -0.930771 -1.510323 15 6 0 -2.151237 -0.999576 -0.438199 16 6 0 2.151760 -0.998692 0.438211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.084946 1.751041 0.000000 4 C 1.508256 2.130529 2.137860 0.000000 5 H 2.196284 2.558098 3.073242 1.076834 0.000000 6 H 3.486407 4.079152 3.704948 2.091137 2.415701 7 H 2.766262 3.466579 2.445832 2.092422 3.042167 8 C 1.550851 2.156334 2.169903 2.537114 2.821800 9 H 2.156304 2.427333 2.495691 3.455880 3.794355 10 H 2.169900 2.495707 3.060384 2.764723 2.616425 11 C 2.537112 3.455903 2.764725 3.067516 3.439238 12 H 2.821748 3.794346 2.616382 3.439144 4.064679 13 H 4.481798 5.441598 4.695609 4.529125 4.681462 14 H 3.937413 4.676523 4.548699 3.956366 3.743850 15 C 3.612661 4.501430 3.989060 3.761674 3.846763 16 C 2.506084 3.170651 2.633967 1.315674 2.072412 6 7 8 9 10 6 H 0.000000 7 H 1.824469 0.000000 8 C 4.481808 3.937356 0.000000 9 H 5.441590 4.676458 1.086967 0.000000 10 H 4.695619 4.548648 1.084953 1.751043 0.000000 11 C 4.529124 3.956259 1.508266 2.130584 2.137879 12 H 4.681334 3.743622 2.196292 2.558201 3.073254 13 H 5.366349 5.166116 3.486409 4.079205 3.704966 14 H 5.166249 5.295906 2.766288 3.466608 2.445870 15 C 4.924287 4.745490 2.506097 3.170694 2.633989 16 C 1.073278 1.074588 3.612639 4.501395 3.989037 11 12 13 14 15 11 C 0.000000 12 H 1.076825 0.000000 13 H 2.091126 2.415673 0.000000 14 H 2.092436 3.042166 1.824470 0.000000 15 C 1.315680 2.072406 1.073276 1.074588 0.000000 16 C 3.761627 3.846600 4.924228 4.745555 4.391341 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760715 1.074235 -0.150372 2 1 0 -1.188482 1.991465 0.246114 3 1 0 -0.918681 1.078852 -1.223746 4 6 0 -1.460449 -0.109895 0.468533 5 1 0 -1.334543 -0.214633 1.532840 6 1 0 -2.666198 -1.810216 0.301412 7 1 0 -2.332156 -0.916960 -1.253965 8 6 0 0.760702 1.074248 0.150346 9 1 0 1.188412 1.991502 -0.246146 10 1 0 0.918658 1.078896 1.223729 11 6 0 1.460436 -0.109911 -0.468531 12 1 0 1.334431 -0.214756 -1.532807 13 1 0 2.666187 -1.810214 -0.301381 14 1 0 2.332270 -0.916867 1.253971 15 6 0 2.187332 -0.985743 0.191433 16 6 0 -2.187289 -0.985779 -0.191412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7467179 2.1854162 1.7833540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7266516016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666979 A.U. after 8 cycles Convg = 0.8943D-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 -0.000013955 0.000036509 -0.000003037 2 1 -0.000002342 0.000002878 0.000003583 3 1 -0.000008022 -0.000008092 -0.000000875 4 6 0.000008284 -0.000031305 0.000009485 5 1 -0.000003633 -0.000005606 0.000007932 6 1 -0.000001114 -0.000004364 -0.000003501 7 1 0.000002899 -0.000002761 0.000001093 8 6 0.000019643 0.000039224 -0.000001478 9 1 -0.000004386 -0.000001811 -0.000002123 10 1 0.000006462 -0.000009365 0.000005997 11 6 -0.000006685 -0.000029926 -0.000023463 12 1 0.000001742 -0.000003726 -0.000001671 13 1 -0.000001143 -0.000005853 0.000002684 14 1 -0.000003530 -0.000001003 -0.000000893 15 6 0.000019032 0.000014854 0.000021945 16 6 -0.000013252 0.000010346 -0.000015680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039224 RMS 0.000013126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031319 RMS 0.000008185 Search for a local minimum. Step number 27 out of a maximum of 76 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 22 23 24 25 26 27 DE= -4.10D-07 DEPred=-3.67D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.02D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00024 0.00503 0.00966 0.01607 0.01825 Eigenvalues --- 0.01844 0.02102 0.02300 0.02336 0.02546 Eigenvalues --- 0.03276 0.04151 0.04773 0.07732 0.08008 Eigenvalues --- 0.09153 0.10211 0.11222 0.12938 0.13852 Eigenvalues --- 0.14077 0.14285 0.14910 0.15728 0.16003 Eigenvalues --- 0.18754 0.19067 0.20165 0.28319 0.30846 Eigenvalues --- 0.32189 0.33396 0.34104 0.35090 0.35819 Eigenvalues --- 0.36494 0.37114 0.37191 0.42487 0.43270 Eigenvalues --- 0.50071 0.766551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.18579931D-08. DIIS coeffs: 1.21852 -0.22121 -0.04247 0.09724 -0.05209 Iteration 1 RMS(Cart)= 0.00038610 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05407 0.00000 -0.00001 0.00001 -0.00001 2.05406 R2 2.05025 0.00000 0.00001 -0.00001 0.00001 2.05026 R3 2.85019 0.00003 -0.00002 0.00010 0.00007 2.85027 R4 2.93068 -0.00001 0.00000 -0.00010 -0.00010 2.93059 R5 4.07482 0.00000 0.00017 0.00002 0.00020 4.07502 R6 4.10052 0.00000 -0.00011 -0.00001 -0.00012 4.10040 R7 4.79445 0.00000 -0.00027 -0.00012 -0.00039 4.79406 R8 4.07488 -0.00001 0.00013 -0.00001 0.00012 4.07500 R9 4.10052 0.00000 -0.00005 -0.00008 -0.00013 4.10039 R10 5.22457 0.00000 -0.00059 0.00006 -0.00053 5.22404 R11 2.03492 -0.00001 0.00001 -0.00002 -0.00001 2.03491 R12 4.79445 0.00000 -0.00024 -0.00017 -0.00042 4.79403 R13 5.22457 0.00000 -0.00068 0.00011 -0.00057 5.22400 R14 7.47645 0.00001 -0.00083 0.00032 -0.00050 7.47594 R15 7.10853 0.00000 -0.00074 -0.00038 -0.00112 7.10741 R16 2.48626 -0.00001 -0.00001 0.00000 -0.00001 2.48625 R17 9.30555 -0.00001 -0.00133 -0.00054 -0.00187 9.30368 R18 2.02820 0.00001 0.00002 -0.00001 0.00001 2.02821 R19 7.47625 0.00001 -0.00077 0.00029 -0.00048 7.47576 R20 8.96768 0.00000 -0.00133 0.00073 -0.00060 8.96708 R21 2.03068 0.00000 -0.00003 0.00002 0.00000 2.03068 R22 2.05407 0.00000 -0.00001 0.00000 -0.00001 2.05406 R23 2.05026 -0.00001 0.00002 -0.00002 -0.00001 2.05026 R24 2.85021 0.00002 -0.00004 0.00008 0.00004 2.85025 R25 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R26 2.48627 -0.00001 -0.00001 -0.00001 -0.00002 2.48625 R27 7.10844 0.00000 -0.00072 -0.00040 -0.00112 7.10733 R28 2.02820 0.00001 0.00001 0.00000 0.00002 2.02821 R29 9.30544 -0.00001 -0.00134 -0.00050 -0.00183 9.30361 R30 2.03068 0.00000 -0.00003 0.00002 0.00000 2.03067 R31 8.96780 0.00000 -0.00136 0.00076 -0.00060 8.96720 R32 8.29843 -0.00001 -0.00120 -0.00003 -0.00123 8.29720 A1 1.87547 0.00000 0.00003 0.00002 0.00005 1.87552 A2 1.90736 0.00001 0.00007 0.00005 0.00011 1.90747 A3 1.91959 0.00000 0.00001 -0.00002 -0.00001 1.91958 A4 2.01273 0.00000 0.00000 -0.00004 -0.00004 2.01269 A5 2.18112 0.00002 0.00002 0.00008 0.00010 2.18122 A6 2.08933 -0.00001 -0.00001 -0.00005 -0.00006 2.08927 A7 1.87546 0.00001 0.00002 0.00002 0.00004 1.87551 A8 1.90742 -0.00001 0.00010 -0.00007 0.00004 1.90746 A9 1.91959 0.00000 0.00000 -0.00004 -0.00004 1.91955 A10 2.01274 -0.00001 -0.00001 -0.00003 -0.00004 2.01270 A11 2.18112 0.00002 0.00004 0.00005 0.00009 2.18121 A12 2.08933 -0.00001 -0.00003 -0.00002 -0.00006 2.08927 A13 2.12650 0.00000 -0.00006 0.00006 -0.00001 2.12650 A14 2.12685 -0.00001 0.00007 -0.00004 0.00003 2.12688 A15 2.02983 0.00000 -0.00001 -0.00002 -0.00003 2.02980 A16 2.12653 0.00000 -0.00006 0.00004 -0.00002 2.12651 A17 2.12684 0.00000 0.00007 -0.00002 0.00005 2.12689 A18 2.02982 0.00000 -0.00002 -0.00002 -0.00003 2.02979 D1 -1.11747 0.00000 -0.00001 -0.00039 -0.00041 -1.11788 D2 2.02311 -0.00001 -0.00002 -0.00021 -0.00022 2.02289 D3 3.11082 -0.00001 -0.00009 -0.00044 -0.00052 3.11030 D4 -0.03178 -0.00001 -0.00009 -0.00025 -0.00034 -0.03212 D5 -3.13863 0.00000 0.00001 -0.00020 -0.00019 -3.13882 D6 0.00594 0.00000 0.00008 -0.00018 -0.00011 0.00583 D7 0.00191 0.00000 0.00001 0.00000 0.00000 0.00192 D8 -3.13671 0.00000 0.00007 0.00001 0.00008 -3.13662 D9 -1.11758 0.00000 -0.00006 -0.00036 -0.00042 -1.11799 D10 2.02308 -0.00001 -0.00004 -0.00024 -0.00029 2.02279 D11 3.11068 -0.00001 -0.00014 -0.00032 -0.00047 3.11021 D12 -0.03185 -0.00001 -0.00013 -0.00021 -0.00034 -0.03219 D13 -3.13868 0.00001 0.00002 -0.00020 -0.00018 -3.13886 D14 0.00592 0.00000 0.00009 -0.00023 -0.00014 0.00579 D15 0.00193 0.00000 0.00004 -0.00008 -0.00004 0.00189 D16 -3.13665 0.00000 0.00011 -0.00011 0.00000 -3.13665 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.108969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5509 -DE/DX = 0.0 ! ! R5 R(1,9) 2.1563 -DE/DX = 0.0 ! ! R6 R(1,10) 2.1699 -DE/DX = 0.0 ! ! R7 R(1,11) 2.5371 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1563 -DE/DX = 0.0 ! ! R9 R(3,8) 2.1699 -DE/DX = 0.0 ! ! R10 R(3,11) 2.7647 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R12 R(4,8) 2.5371 -DE/DX = 0.0 ! ! R13 R(4,10) 2.7647 -DE/DX = 0.0 ! ! R14 R(4,14) 3.9564 -DE/DX = 0.0 ! ! R15 R(4,15) 3.7617 -DE/DX = 0.0 ! ! R16 R(4,16) 1.3157 -DE/DX = 0.0 ! ! R17 R(6,15) 4.9243 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0733 -DE/DX = 0.0 ! ! R19 R(7,11) 3.9563 -DE/DX = 0.0 ! ! R20 R(7,15) 4.7455 -DE/DX = 0.0 ! ! R21 R(7,16) 1.0746 -DE/DX = 0.0 ! ! R22 R(8,9) 1.087 -DE/DX = 0.0 ! ! R23 R(8,10) 1.085 -DE/DX = 0.0 ! ! R24 R(8,11) 1.5083 -DE/DX = 0.0 ! ! R25 R(11,12) 1.0768 -DE/DX = 0.0 ! ! R26 R(11,15) 1.3157 -DE/DX = 0.0 ! ! R27 R(11,16) 3.7616 -DE/DX = 0.0 ! ! R28 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R29 R(13,16) 4.9242 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R31 R(14,16) 4.7456 -DE/DX = 0.0 ! ! R32 R(15,16) 4.3913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2835 -DE/DX = 0.0 ! ! A3 A(3,1,4) 109.9842 -DE/DX = 0.0 ! ! A4 A(1,4,5) 115.321 -DE/DX = 0.0 ! ! A5 A(1,4,16) 124.969 -DE/DX = 0.0 ! ! A6 A(5,4,16) 119.7099 -DE/DX = 0.0 ! ! A7 A(9,8,10) 107.4562 -DE/DX = 0.0 ! ! A8 A(9,8,11) 109.2872 -DE/DX = 0.0 ! ! A9 A(10,8,11) 109.9847 -DE/DX = 0.0 ! ! A10 A(8,11,12) 115.3215 -DE/DX = 0.0 ! ! A11 A(8,11,15) 124.9689 -DE/DX = 0.0 ! ! A12 A(12,11,15) 119.7096 -DE/DX = 0.0 ! ! A13 A(11,15,13) 121.8396 -DE/DX = 0.0 ! ! A14 A(11,15,14) 121.8597 -DE/DX = 0.0 ! ! A15 A(13,15,14) 116.3005 -DE/DX = 0.0 ! ! A16 A(4,16,6) 121.841 -DE/DX = 0.0 ! ! A17 A(4,16,7) 121.8587 -DE/DX = 0.0 ! ! A18 A(6,16,7) 116.3001 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0263 -DE/DX = 0.0 ! ! D2 D(2,1,4,16) 115.9159 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.2369 -DE/DX = 0.0 ! ! D4 D(3,1,4,16) -1.8209 -DE/DX = 0.0 ! ! D5 D(1,4,16,6) -179.8302 -DE/DX = 0.0 ! ! D6 D(1,4,16,7) 0.3402 -DE/DX = 0.0 ! ! D7 D(5,4,16,6) 0.1096 -DE/DX = 0.0 ! ! D8 D(5,4,16,7) -179.72 -DE/DX = 0.0 ! ! D9 D(9,8,11,12) -64.0323 -DE/DX = 0.0 ! ! D10 D(9,8,11,15) 115.9137 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) 178.2289 -DE/DX = 0.0 ! ! D12 D(10,8,11,15) -1.8251 -DE/DX = 0.0 ! ! D13 D(8,11,15,13) -179.8331 -DE/DX = 0.0 ! ! D14 D(8,11,15,14) 0.3394 -DE/DX = 0.0 ! ! D15 D(12,11,15,13) 0.1108 -DE/DX = 0.0 ! ! D16 D(12,11,15,14) -179.7167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738625 1.061025 0.235551 2 1 0 1.208406 1.978328 -0.109930 3 1 0 0.773863 1.065715 1.319914 4 6 0 1.504261 -0.122984 -0.299948 5 1 0 1.499869 -0.227789 -1.371661 6 1 0 2.683628 -1.823049 0.002919 7 1 0 2.175197 -0.929803 1.510333 8 6 0 -0.738882 1.060711 -0.235739 9 1 0 -1.208976 1.977892 0.109642 10 1 0 -0.774110 1.065286 -1.320110 11 6 0 -1.504038 -0.123569 0.299878 12 1 0 -1.499502 -0.228347 1.371583 13 1 0 -2.682718 -1.824128 -0.002810 14 1 0 -2.174774 -0.930771 -1.510323 15 6 0 -2.151237 -0.999576 -0.438199 16 6 0 2.151760 -0.998692 0.438211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.084946 1.751041 0.000000 4 C 1.508256 2.130529 2.137860 0.000000 5 H 2.196284 2.558098 3.073242 1.076834 0.000000 6 H 3.486407 4.079152 3.704948 2.091137 2.415701 7 H 2.766262 3.466579 2.445832 2.092422 3.042167 8 C 1.550851 2.156334 2.169903 2.537114 2.821800 9 H 2.156304 2.427333 2.495691 3.455880 3.794355 10 H 2.169900 2.495707 3.060384 2.764723 2.616425 11 C 2.537112 3.455903 2.764725 3.067516 3.439238 12 H 2.821748 3.794346 2.616382 3.439144 4.064679 13 H 4.481798 5.441598 4.695609 4.529125 4.681462 14 H 3.937413 4.676523 4.548699 3.956366 3.743850 15 C 3.612661 4.501430 3.989060 3.761674 3.846763 16 C 2.506084 3.170651 2.633967 1.315674 2.072412 6 7 8 9 10 6 H 0.000000 7 H 1.824469 0.000000 8 C 4.481808 3.937356 0.000000 9 H 5.441590 4.676458 1.086967 0.000000 10 H 4.695619 4.548648 1.084953 1.751043 0.000000 11 C 4.529124 3.956259 1.508266 2.130584 2.137879 12 H 4.681334 3.743622 2.196292 2.558201 3.073254 13 H 5.366349 5.166116 3.486409 4.079205 3.704966 14 H 5.166249 5.295906 2.766288 3.466608 2.445870 15 C 4.924287 4.745490 2.506097 3.170694 2.633989 16 C 1.073278 1.074588 3.612639 4.501395 3.989037 11 12 13 14 15 11 C 0.000000 12 H 1.076825 0.000000 13 H 2.091126 2.415673 0.000000 14 H 2.092436 3.042166 1.824470 0.000000 15 C 1.315680 2.072406 1.073276 1.074588 0.000000 16 C 3.761627 3.846600 4.924228 4.745555 4.391341 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760715 1.074235 -0.150372 2 1 0 -1.188482 1.991465 0.246114 3 1 0 -0.918681 1.078852 -1.223746 4 6 0 -1.460449 -0.109895 0.468533 5 1 0 -1.334543 -0.214633 1.532840 6 1 0 -2.666198 -1.810216 0.301412 7 1 0 -2.332156 -0.916960 -1.253965 8 6 0 0.760702 1.074248 0.150346 9 1 0 1.188412 1.991502 -0.246146 10 1 0 0.918658 1.078896 1.223729 11 6 0 1.460436 -0.109911 -0.468531 12 1 0 1.334431 -0.214756 -1.532807 13 1 0 2.666187 -1.810214 -0.301381 14 1 0 2.332270 -0.916867 1.253971 15 6 0 2.187332 -0.985743 0.191433 16 6 0 -2.187289 -0.985779 -0.191412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7467179 2.1854162 1.7833540 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09906 -1.04820 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64667 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52381 -0.50000 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36013 -0.35778 Alpha virt. eigenvalues -- 0.19005 0.19672 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44018 0.50068 0.52806 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84681 0.90496 0.93233 Alpha virt. eigenvalues -- 0.94764 0.94782 1.01700 1.02383 1.05190 Alpha virt. eigenvalues -- 1.08793 1.09192 1.12179 1.12276 1.14992 Alpha virt. eigenvalues -- 1.19765 1.23008 1.27926 1.30671 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40324 1.40429 1.44117 Alpha virt. eigenvalues -- 1.46235 1.48708 1.62141 1.62825 1.65834 Alpha virt. eigenvalues -- 1.72964 1.76960 1.97848 2.18658 2.25562 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458620 0.387692 0.391229 0.267069 -0.041257 0.002631 2 H 0.387692 0.503877 -0.023230 -0.048842 -0.000155 -0.000064 3 H 0.391229 -0.023230 0.500999 -0.050527 0.002267 0.000056 4 C 0.267069 -0.048842 -0.050527 5.266747 0.398149 -0.051139 5 H -0.041257 -0.000155 0.002267 0.398149 0.461004 -0.002164 6 H 0.002631 -0.000064 0.000056 -0.051139 -0.002164 0.467181 7 H -0.001964 0.000080 0.002359 -0.055075 0.002327 -0.021817 8 C 0.248401 -0.045039 -0.041189 -0.090238 -0.000401 -0.000071 9 H -0.045043 -0.001411 -0.001293 0.003922 -0.000024 0.000001 10 H -0.041190 -0.001293 0.002907 -0.001256 0.001943 0.000001 11 C -0.090238 0.003922 -0.001256 0.001778 0.000185 0.000006 12 H -0.000401 -0.000024 0.001944 0.000185 0.000019 0.000001 13 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000000 14 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 15 C 0.000849 -0.000049 0.000080 0.000695 0.000059 0.000004 16 C -0.078376 0.000534 0.001955 0.548998 -0.040192 0.396368 7 8 9 10 11 12 1 C -0.001964 0.248401 -0.045043 -0.041190 -0.090238 -0.000401 2 H 0.000080 -0.045039 -0.001411 -0.001293 0.003922 -0.000024 3 H 0.002359 -0.041189 -0.001293 0.002907 -0.001256 0.001944 4 C -0.055075 -0.090238 0.003922 -0.001256 0.001778 0.000185 5 H 0.002327 -0.000401 -0.000024 0.001943 0.000185 0.000019 6 H -0.021817 -0.000071 0.000001 0.000001 0.000006 0.000001 7 H 0.471999 0.000001 0.000000 0.000004 0.000027 0.000028 8 C 0.000001 5.458604 0.387689 0.391227 0.267075 -0.041255 9 H 0.000000 0.387689 0.503876 -0.023231 -0.048834 -0.000155 10 H 0.000004 0.391227 -0.023231 0.501001 -0.050524 0.002267 11 C 0.000027 0.267075 -0.048834 -0.050524 5.266731 0.398150 12 H 0.000028 -0.041255 -0.000155 0.002267 0.398150 0.461000 13 H 0.000000 0.002631 -0.000064 0.000056 -0.051141 -0.002164 14 H 0.000000 -0.001964 0.000080 0.002359 -0.055072 0.002327 15 C 0.000000 -0.078373 0.000533 0.001954 0.548999 -0.040193 16 C 0.399983 0.000849 -0.000049 0.000080 0.000696 0.000059 13 14 15 16 1 C -0.000071 0.000001 0.000849 -0.078376 2 H 0.000001 0.000000 -0.000049 0.000534 3 H 0.000001 0.000004 0.000080 0.001955 4 C 0.000006 0.000027 0.000695 0.548998 5 H 0.000001 0.000028 0.000059 -0.040192 6 H 0.000000 0.000000 0.000004 0.396368 7 H 0.000000 0.000000 0.000000 0.399983 8 C 0.002631 -0.001964 -0.078373 0.000849 9 H -0.000064 0.000080 0.000533 -0.000049 10 H 0.000056 0.002359 0.001954 0.000080 11 C -0.051141 -0.055072 0.548999 0.000696 12 H -0.002164 0.002327 -0.040193 0.000059 13 H 0.467182 -0.021817 0.396368 0.000004 14 H -0.021817 0.471994 0.399982 0.000000 15 C 0.396368 0.399982 5.187668 -0.000064 16 C 0.000004 0.000000 -0.000064 5.187668 Mulliken atomic charges: 1 1 C -0.457952 2 H 0.224003 3 H 0.213695 4 C -0.190498 5 H 0.218209 6 H 0.209006 7 H 0.202048 8 C -0.457947 9 H 0.224003 10 H 0.213693 11 C -0.190502 12 H 0.218212 13 H 0.209006 14 H 0.202050 15 C -0.418514 16 C -0.418513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020254 4 C 0.027711 8 C -0.020251 11 C 0.027710 15 C -0.007457 16 C -0.007459 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 736.0032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3807 Z= 0.0000 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7320 YY= -38.3935 ZZ= -36.3667 XY= -0.0001 XZ= 0.6169 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 0.4372 ZZ= 2.4641 XY= -0.0001 XZ= 0.6169 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 1.2439 ZZZ= 0.0001 XYY= -0.0001 XXY= -8.2272 XXZ= 0.0011 XZZ= -0.0002 YZZ= -0.8670 YYZ= -0.0002 XYZ= 0.3096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.5025 YYYY= -250.2122 ZZZZ= -92.9509 XXXY= -0.0004 XXXZ= 8.4240 YYYX= -0.0001 YYYZ= 0.0003 ZZZX= 3.2429 ZZZY= 0.0007 XXYY= -136.7052 XXZZ= -121.0766 YYZZ= -59.6566 XXYZ= 0.0000 YYXZ= -3.8686 ZZXY= -0.0001 N-N= 2.187266516016D+02 E-N=-9.757042013311D+02 KE= 2.312792067612D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|10-Dec-2009|0||# opt= modredundant hf/3-21g geom=connectivity||chair optimization RCE2||0,1| C,0.7386247393,1.0610249513,0.2355513806|H,1.2084057067,1.9783283426,- 0.1099298829|H,0.7738627049,1.0657153867,1.3199144077|C,1.5042614702,- 0.1229843386,-0.2999480876|H,1.4998691206,-0.2277885333,-1.371660887|H ,2.6836275357,-1.8230490188,0.002918788|H,2.175197358,-0.9298033753,1. 51033265|C,-0.7388818136,1.0607110108,-0.2357390217|H,-1.2089762121,1. 9778918752,0.1096422248|H,-0.7741102098,1.0652857067,-1.3201100731|C,- 1.504037904,-0.123568529,0.2998775402|H,-1.499501824,-0.2283470115,1.3 715833322|H,-2.6827179474,-1.8241279477,-0.0028100294|H,-2.1747743738, -0.9307705461,-1.5103231072|C,-2.1512368429,-0.9995761422,-0.438198940 1|C,2.1517599122,-0.9986924907,0.4382108256||Version=IA32W-G09RevA.02| State=1-A|HF=-231.691667|RMSD=8.943e-009|RMSF=1.313e-005|Dipole=-0.000 0047,0.1497639,-0.0000129|Quadrupole=-2.2090747,0.3250458,1.884029,-0. 0003968,-0.0025228,-0.0000604|PG=C01 [X(C6H10)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 4 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 22:14:25 2009.