Entering Link 1 = C:\G09W\l1.exe PID= 4956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\gauche4.chk %mem=250MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- gauche4_1,5-hexadiene_opt ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.01288 0.88816 0.16591 C 0.12499 0.00953 -0.38624 H -0.59934 1.67241 0.76494 H -1.66741 0.28956 0.76437 H -0.28855 -0.77471 -0.98528 H 0.67459 -0.4153 0.42761 C -1.80389 1.4996 -1.00543 C -2.86935 0.83979 -1.52121 H -1.51226 2.44538 -1.41206 H -3.41895 1.26462 -2.33506 H -3.16098 -0.10599 -1.11458 C 1.06703 0.87108 -1.24758 C 2.12846 1.49157 -0.67755 H 0.88352 0.97977 -2.29611 H 2.78299 2.09018 -1.27602 H 2.31197 1.38288 0.37097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 90.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -90.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012877 0.888162 0.165909 2 6 0 0.124990 0.009534 -0.386243 3 1 0 -0.599338 1.672410 0.764941 4 1 0 -1.667413 0.289558 0.764370 5 1 0 -0.288550 -0.774715 -0.985275 6 1 0 0.674589 -0.415296 0.427611 7 6 0 -1.803889 1.499599 -1.005434 8 6 0 -2.869345 0.839790 -1.521207 9 1 0 -1.512257 2.445383 -1.412059 10 1 0 -3.418946 1.264621 -2.335061 11 1 0 -3.160977 -0.105994 -1.114583 12 6 0 1.067032 0.871076 -1.247581 13 6 0 2.128457 1.491571 -0.677554 14 1 0 0.883518 0.979768 -2.296108 15 1 0 2.782992 2.090176 -1.276015 16 1 0 2.311971 1.382878 0.370973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.308098 3.327561 2.640315 3.091012 9 H 2.272510 3.109057 2.483995 3.067328 3.471114 10 H 3.490808 4.234692 4.210284 3.691218 3.972429 11 H 2.691159 3.367700 3.641062 2.432625 2.952075 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 3.308098 2.509019 3.091012 4.234691 3.327561 14 H 3.109057 2.272510 3.471114 4.043534 2.483995 15 H 4.234691 3.490808 3.972428 5.216464 4.210284 16 H 3.367702 2.691159 2.952077 4.145553 3.641061 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 4.234691 1.355200 0.000000 9 H 4.043534 1.070000 2.105120 0.000000 10 H 5.216465 2.105120 1.070000 2.425200 0.000000 11 H 4.145552 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.632654 13 C 2.640315 3.946000 5.110244 3.834586 5.794179 14 H 3.067328 3.026256 3.834586 2.944369 4.312059 15 H 3.691219 4.632653 5.794178 4.312058 6.345640 16 H 2.432624 4.341478 5.542683 4.351188 6.338771 11 12 13 14 15 11 H 0.000000 12 C 4.341476 0.000000 13 C 5.542681 1.355200 0.000000 14 H 4.351186 1.070000 2.105120 0.000000 15 H 6.338769 2.105120 1.070000 2.425200 0.000000 16 H 5.863172 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517097 0.808373 0.570536 2 6 0 -0.517097 0.808373 -0.570535 3 1 0 0.009138 0.808373 1.512278 4 1 0 1.130358 1.682024 0.496076 5 1 0 -0.009138 0.808374 -1.512277 6 1 0 -1.130358 1.682025 -0.496075 7 6 0 1.399734 -0.449032 0.463369 8 6 0 2.541202 -0.415471 -0.266353 9 1 0 1.111748 -1.349181 0.965061 10 1 0 3.154463 -1.289121 -0.340812 11 1 0 2.829187 0.484678 -0.768046 12 6 0 -1.399734 -0.449031 -0.463369 13 6 0 -2.541202 -0.415471 0.266353 14 1 0 -1.111748 -1.349180 -0.965062 15 1 0 -3.154462 -1.289123 0.340813 16 1 0 -2.829188 0.484679 0.768044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248803 1.8528589 1.7493310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2057058222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682482822 A.U. after 11 cycles Convg = 0.6015D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46346 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456798 0.244121 0.384401 0.389011 -0.045012 -0.042389 2 C 0.244121 5.456798 -0.045012 -0.042389 0.384401 0.389011 3 H 0.384401 -0.045012 0.493192 -0.021363 0.003259 -0.000956 4 H 0.389011 -0.042389 -0.021363 0.490734 -0.000956 -0.001151 5 H -0.045012 0.384401 0.003259 -0.000956 0.493192 -0.021363 6 H -0.042389 0.389011 -0.000956 -0.001151 -0.021363 0.490734 7 C 0.278371 -0.100187 -0.042345 -0.043628 -0.001200 0.004395 8 C -0.090496 0.000750 0.002709 -0.000614 0.002718 -0.000038 9 H -0.030615 0.000431 -0.001140 0.001665 0.000100 -0.000023 10 H 0.002491 -0.000052 -0.000053 0.000047 -0.000019 0.000001 11 H -0.001953 0.000207 0.000056 0.001569 0.000355 -0.000005 12 C -0.100187 0.278371 -0.001200 0.004395 -0.042345 -0.043628 13 C 0.000750 -0.090496 0.002718 -0.000038 0.002709 -0.000614 14 H 0.000431 -0.030615 0.000100 -0.000023 -0.001140 0.001665 15 H -0.000052 0.002491 -0.000019 0.000001 -0.000053 0.000047 16 H 0.000207 -0.001953 0.000355 -0.000005 0.000056 0.001569 7 8 9 10 11 12 1 C 0.278371 -0.090496 -0.030615 0.002491 -0.001953 -0.100187 2 C -0.100187 0.000750 0.000431 -0.000052 0.000207 0.278371 3 H -0.042345 0.002709 -0.001140 -0.000053 0.000056 -0.001200 4 H -0.043628 -0.000614 0.001665 0.000047 0.001569 0.004395 5 H -0.001200 0.002718 0.000100 -0.000019 0.000355 -0.042345 6 H 0.004395 -0.000038 -0.000023 0.000001 -0.000005 -0.043628 7 C 5.314278 0.523951 0.399266 -0.050313 -0.054184 -0.003885 8 C 0.523951 5.227702 -0.039684 0.394367 0.400076 0.000134 9 H 0.399266 -0.039684 0.437617 -0.001248 0.001942 0.001773 10 H -0.050313 0.394367 -0.001248 0.463304 -0.018973 -0.000001 11 H -0.054184 0.400076 0.001942 -0.018973 0.465065 -0.000001 12 C -0.003885 0.000134 0.001773 -0.000001 -0.000001 5.314278 13 C 0.000134 0.000005 0.000191 0.000000 0.000000 0.523951 14 H 0.001773 0.000191 -0.000006 -0.000001 -0.000001 0.399266 15 H -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.050313 16 H -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.054184 13 14 15 16 1 C 0.000750 0.000431 -0.000052 0.000207 2 C -0.090496 -0.030615 0.002491 -0.001953 3 H 0.002718 0.000100 -0.000019 0.000355 4 H -0.000038 -0.000023 0.000001 -0.000005 5 H 0.002709 -0.001140 -0.000053 0.000056 6 H -0.000614 0.001665 0.000047 0.001569 7 C 0.000134 0.001773 -0.000001 -0.000001 8 C 0.000005 0.000191 0.000000 0.000000 9 H 0.000191 -0.000006 -0.000001 -0.000001 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 -0.000001 0.000000 0.000000 12 C 0.523951 0.399266 -0.050313 -0.054184 13 C 5.227702 -0.039684 0.394367 0.400076 14 H -0.039684 0.437617 -0.001248 0.001942 15 H 0.394367 -0.001248 0.463304 -0.018973 16 H 0.400076 0.001942 -0.018973 0.465065 Mulliken atomic charges: 1 1 C -0.445877 2 C -0.445877 3 H 0.225298 4 H 0.222745 5 H 0.225298 6 H 0.222745 7 C -0.226425 8 C -0.421773 9 H 0.229734 10 H 0.210450 11 H 0.205848 12 C -0.226425 13 C -0.421773 14 H 0.229734 15 H 0.210450 16 H 0.205848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002165 2 C 0.002165 7 C 0.003309 8 C -0.005475 12 C 0.003309 13 C -0.005475 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1270 Z= 0.0000 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1654 YY= -36.6455 ZZ= -40.3753 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1033 YY= 2.4166 ZZ= -1.3132 XY= 0.0000 XZ= -2.5613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4727 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6703 YYZ= 0.0000 XYZ= -2.3724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.7785 YYYY= -156.7865 ZZZZ= -115.5153 XXXY= -0.0001 XXXZ= -35.3459 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.9245 ZZZY= 0.0000 XXYY= -139.3196 XXZZ= -158.6223 YYZZ= -46.2480 XXYZ= 0.0000 YYXZ= -0.1253 ZZXY= 0.0000 N-N= 2.182057058222D+02 E-N=-9.745354823397D+02 KE= 2.311267436053D+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 -0.005520385 0.008063551 -0.024969296 2 6 0.008472086 0.020723117 -0.014755843 3 1 0.004296153 0.005326626 0.006949827 4 1 -0.007063253 -0.003801632 0.006142886 5 1 -0.004565152 -0.007950084 -0.003329516 6 1 0.006148469 -0.005120201 0.006169041 7 6 -0.040420613 -0.036203484 -0.001520837 8 6 0.041686406 0.031535060 0.015725330 9 1 0.003798316 0.001589209 0.001008376 10 1 -0.003749308 -0.003921554 -0.002225179 11 1 -0.004925479 -0.001894554 -0.001492837 12 6 0.037729671 0.009959119 0.037737501 13 6 -0.040693792 -0.021854545 -0.029084298 14 1 -0.003757093 -0.001186242 -0.001564276 15 1 0.003662477 0.003073866 0.003394800 16 1 0.004901497 0.001661748 0.001814320 ------------------------------------------------------------------- Cartesian Forces: Max 0.041686406 RMS 0.016986435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043045371 RMS 0.008855682 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.37767832D-02 EMin= 2.36824010D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884457 RMS(Int)= 0.00108820 Iteration 2 RMS(Cart)= 0.00215630 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R2 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R3 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R4 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R5 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R6 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R7 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R8 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R9 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R10 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R11 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R12 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R13 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R14 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 A1 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A2 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A3 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A4 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A5 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A6 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A7 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A8 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A11 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A12 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A13 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A14 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A15 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A16 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A17 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A18 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A19 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A20 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A23 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D2 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D3 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D4 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D5 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D6 -3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D7 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D8 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D9 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D10 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D11 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D12 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D13 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D14 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D15 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D16 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D17 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D18 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D19 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D20 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D21 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D22 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D23 0.00000 0.00134 0.00000 0.03802 0.03821 0.03820 D24 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D25 3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D26 -3.14159 0.00125 0.00000 0.03573 0.03591 -3.10568 D27 0.00000 0.00134 0.00000 0.03801 0.03820 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00764 0.00764 D29 -3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.161889 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041219 0.877796 0.144117 2 6 0 0.154514 0.031427 -0.380360 3 1 0 -0.646427 1.673325 0.763854 4 1 0 -1.694714 0.261386 0.749969 5 1 0 -0.241630 -0.777287 -0.981903 6 1 0 0.701110 -0.394739 0.452520 7 6 0 -1.857555 1.467806 -0.996328 8 6 0 -2.898889 0.862629 -1.521702 9 1 0 -1.536730 2.411670 -1.392730 10 1 0 -3.434663 1.289753 -2.347212 11 1 0 -3.243222 -0.077805 -1.135549 12 6 0 1.117190 0.868657 -1.209475 13 6 0 2.159442 1.482793 -0.696463 14 1 0 0.903566 0.970326 -2.255883 15 1 0 2.801545 2.092686 -1.302011 16 1 0 2.397640 1.388099 0.345838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556019 0.000000 3 H 1.082960 2.155588 0.000000 4 H 1.083547 2.179488 1.758599 0.000000 5 H 2.155588 1.082960 3.035956 2.487906 0.000000 6 H 2.179488 1.083547 2.487906 2.501789 1.758599 7 C 1.521556 2.547749 2.146465 2.128737 2.766200 8 C 2.495220 3.364050 3.309771 2.640459 3.168869 9 H 2.227150 3.090429 2.447171 3.039710 3.466338 10 H 3.479225 4.281832 4.195250 3.698309 4.041309 11 H 2.720208 3.482363 3.662995 2.463353 3.085844 12 C 2.547749 1.521556 2.766200 3.480661 2.146465 13 C 3.364049 2.495220 3.168869 4.294010 3.309771 14 H 3.090429 2.227150 3.466338 4.035939 2.447171 15 H 4.281832 3.479224 4.041309 5.270733 4.195250 16 H 3.482363 2.720208 3.085844 4.263820 3.662995 6 7 8 9 10 6 H 0.000000 7 C 3.480661 0.000000 8 C 4.294010 1.314014 0.000000 9 H 4.035939 1.072819 2.066794 0.000000 10 H 5.270733 2.084193 1.072825 2.402475 0.000000 11 H 4.263820 2.080474 1.073358 3.029149 1.837115 12 C 2.128737 3.041960 4.028202 3.075347 4.710747 13 C 2.640459 4.028202 5.162590 3.874182 5.835774 14 H 3.039710 3.075347 3.874182 2.962693 4.350932 15 H 3.698309 4.710746 5.835773 4.350932 6.373966 16 H 2.463352 4.462560 5.640660 4.421490 6.424792 11 12 13 14 15 11 H 0.000000 12 C 4.462560 0.000000 13 C 5.640660 1.314014 0.000000 14 H 4.421490 1.072819 2.066794 0.000000 15 H 6.424792 2.084193 1.072825 2.402475 0.000000 16 H 6.013543 2.080474 1.073358 3.029149 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551522 0.796933 0.548746 2 6 0 -0.551522 0.796933 -0.548746 3 1 0 0.065703 0.808187 1.516555 4 1 0 1.163189 1.686924 0.460140 5 1 0 -0.065703 0.808188 -1.516555 6 1 0 -1.163189 1.686925 -0.460139 7 6 0 1.456310 -0.421427 0.438793 8 6 0 2.567991 -0.429074 -0.261736 9 1 0 1.141556 -1.313942 0.944054 10 1 0 3.168116 -1.314319 -0.346272 11 1 0 2.907024 0.454561 -0.768039 12 6 0 -1.456310 -0.421427 -0.438794 13 6 0 -2.567991 -0.429074 0.261736 14 1 0 -1.141555 -1.313941 -0.944055 15 1 0 -3.168115 -1.314320 0.346271 16 1 0 -2.907024 0.454560 0.768040 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107019 1.7992736 1.6988083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1138588551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689754430 A.U. after 11 cycles Convg = 0.2495D-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 -0.001235583 0.003787777 -0.004668681 2 6 0.001946387 0.003144852 -0.004898173 3 1 -0.000600747 0.000148575 0.001210861 4 1 0.002087190 -0.001788962 0.001365902 5 1 0.000489317 -0.001235401 0.000288941 6 1 -0.002330607 -0.000584986 0.001910101 7 6 0.004413906 -0.002749357 0.003701439 8 6 -0.000445612 0.001391482 -0.000404822 9 1 0.002437947 0.001003349 -0.000177640 10 1 -0.001874378 -0.001633704 0.000041655 11 1 -0.002468440 -0.001100701 -0.001579018 12 6 -0.004934811 -0.002331342 0.003309743 13 6 0.000579584 -0.000084753 -0.001398415 14 1 -0.002332534 0.000024820 -0.001241187 15 1 0.001741887 0.000341430 0.001741632 16 1 0.002526493 0.001666919 0.000797663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004934811 RMS 0.002188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005189773 RMS 0.001774664 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-7.34D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6832D-01 Trust test= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.62306 RFO step: Lambda=-2.05230800D-03 EMin= 2.34384870D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221447 RMS(Int)= 0.00343379 Iteration 2 RMS(Cart)= 0.00611856 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94045 -0.00246 0.00099 -0.00699 -0.00600 2.93444 R2 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R3 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R4 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R5 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R6 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R7 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R8 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R9 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R10 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R11 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R12 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R13 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R14 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R15 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 A1 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A2 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A3 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A4 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A5 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A6 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A7 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A8 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A9 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A10 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A11 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A12 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A13 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A14 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A15 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A16 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A17 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A18 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A19 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A20 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A21 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A22 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A23 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A24 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 D1 3.11971 -0.00055 -0.00071 0.00001 -0.00065 3.11906 D2 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D3 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D4 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D5 -1.01384 0.00151 0.00109 0.03418 0.03523 -0.97861 D6 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D7 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D8 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D9 1.06275 -0.00079 0.00051 0.00325 0.00375 1.06650 D10 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D11 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38068 D12 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D13 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D14 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D15 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D16 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D17 -1.51580 0.00009 0.00179 0.13332 0.13513 -1.38067 D18 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D19 0.58043 0.00029 0.00185 0.13329 0.13514 0.71558 D20 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D21 2.64785 0.00127 0.00097 0.13916 0.14019 2.78804 D22 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D23 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D24 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D25 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 D26 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D27 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D28 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D29 -3.13166 0.00001 0.00032 0.00372 0.00408 -3.12758 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.273059 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061018 0.862507 0.116583 2 6 0 0.175767 0.060903 -0.372405 3 1 0 -0.711060 1.674522 0.745378 4 1 0 -1.689755 0.215863 0.720704 5 1 0 -0.175586 -0.764714 -0.982427 6 1 0 0.695826 -0.352393 0.486168 7 6 0 -1.862342 1.412888 -1.043161 8 6 0 -2.961934 0.862225 -1.509942 9 1 0 -1.472120 2.302661 -1.504401 10 1 0 -3.491334 1.273446 -2.348353 11 1 0 -3.387112 -0.019962 -1.065616 12 6 0 1.122625 0.929902 -1.171371 13 6 0 2.220862 1.467349 -0.686353 14 1 0 0.842596 1.114822 -2.193183 15 1 0 2.856770 2.094898 -1.281420 16 1 0 2.537772 1.293604 0.326483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552841 0.000000 3 H 1.084998 2.153988 0.000000 4 H 1.085551 2.167735 1.756741 0.000000 5 H 2.153988 1.084998 3.036761 2.480907 0.000000 6 H 2.167735 1.085551 2.480907 2.463518 1.756741 7 C 1.513289 2.536072 2.143076 2.138662 2.755138 8 C 2.501813 3.432387 3.288271 2.648019 3.269395 9 H 2.206952 3.003736 2.456680 3.058298 3.370794 10 H 3.485860 4.338463 4.178751 3.712584 4.124807 11 H 2.754462 3.630591 3.648592 2.475393 3.297799 12 C 2.536072 1.513289 2.755138 3.463998 2.143076 13 C 3.432387 2.501813 3.269394 4.340387 3.288271 14 H 3.003736 2.206952 3.370793 3.963795 2.456680 15 H 4.338463 3.485860 4.124807 5.311325 4.178751 16 H 3.630591 2.754462 3.297799 4.380516 3.648592 6 7 8 9 10 6 H 0.000000 7 C 3.463998 0.000000 8 C 4.340387 1.315377 0.000000 9 H 3.963795 1.075505 2.072301 0.000000 10 H 5.311325 2.092029 1.073453 2.418421 0.000000 11 H 4.380516 2.092483 1.075386 3.042088 1.824605 12 C 2.138662 3.026506 4.099126 2.954332 4.774089 13 C 2.648019 4.099126 5.282599 3.873638 5.952229 14 H 3.058298 2.954332 3.873638 2.691336 4.339606 15 H 3.712584 4.774089 5.952229 4.339606 6.489341 16 H 2.475393 4.609897 5.814233 4.522120 6.595852 11 12 13 14 15 11 H 0.000000 12 C 4.609897 0.000000 13 C 5.814233 1.315377 0.000000 14 H 4.522120 1.075505 2.072301 0.000000 15 H 6.595852 2.092029 1.073453 2.418421 0.000000 16 H 6.226366 2.092483 1.075386 3.042088 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570626 0.785687 0.526513 2 6 0 -0.570626 0.785687 -0.526513 3 1 0 0.120359 0.797299 1.513602 4 1 0 1.159875 1.690502 0.414632 5 1 0 -0.120359 0.797299 -1.513602 6 1 0 -1.159875 1.690502 -0.414632 7 6 0 1.465107 -0.425961 0.378675 8 6 0 2.631294 -0.414680 -0.229682 9 1 0 1.086878 -1.343369 0.793423 10 1 0 3.227779 -1.301422 -0.330651 11 1 0 3.045705 0.486713 -0.644665 12 6 0 -1.465107 -0.425961 -0.378675 13 6 0 -2.631294 -0.414680 0.229682 14 1 0 -1.086878 -1.343369 -0.793423 15 1 0 -3.227779 -1.301422 0.330651 16 1 0 -3.045705 0.486713 0.644665 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481035 1.7488815 1.6396784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6079384966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.691121916 A.U. after 12 cycles Convg = 0.3151D-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 -0.001444618 0.000511863 -0.000244999 2 6 0.001493983 -0.000030296 -0.000419536 3 1 -0.000738418 -0.000072069 -0.000158498 4 1 0.000607386 0.000020224 -0.000586460 5 1 0.000743410 0.000120747 0.000091324 6 1 -0.000544640 0.000591678 -0.000257955 7 6 0.001237790 0.000430574 0.001969288 8 6 -0.001803388 -0.000130815 0.000143643 9 1 0.000209821 -0.000399998 -0.000576148 10 1 0.000127548 -0.000069068 -0.000121030 11 1 0.000232327 0.000114216 -0.000249132 12 6 -0.001389761 -0.001912688 0.000076014 13 6 0.001767233 -0.000221832 0.000342991 14 1 -0.000180505 0.000685822 0.000181695 15 1 -0.000119743 0.000145259 0.000015905 16 1 -0.000198424 0.000216383 -0.000207100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969288 RMS 0.000743978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001516350 RMS 0.000498053 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-1.31D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4956D+00 Trust test= 1.04D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.01258 0.01277 Eigenvalues --- 0.02681 0.02682 0.02695 0.02728 0.04082 Eigenvalues --- 0.04092 0.05311 0.05377 0.08984 0.09190 Eigenvalues --- 0.12505 0.12638 0.14805 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16021 0.20682 0.21976 Eigenvalues --- 0.22000 0.23730 0.27470 0.28519 0.29881 Eigenvalues --- 0.37119 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37380 Eigenvalues --- 0.53930 0.60788 RFO step: Lambda=-4.61270476D-04 EMin= 2.08875848D-03 Quartic linear search produced a step of 0.36656. Iteration 1 RMS(Cart)= 0.09668565 RMS(Int)= 0.00335083 Iteration 2 RMS(Cart)= 0.00517170 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93444 0.00152 -0.00220 0.00905 0.00685 2.94129 R2 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R3 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R4 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R5 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R6 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R7 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R8 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R9 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R10 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R11 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R12 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R13 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R14 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R15 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 A1 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A2 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A3 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A4 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A5 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A6 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A7 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A8 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A9 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A10 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A11 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A12 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A13 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A14 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A15 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A16 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A17 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A18 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A19 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A20 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A21 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A22 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A23 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A24 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 D1 3.11906 -0.00002 -0.00024 0.01729 0.01706 3.13612 D2 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D3 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D4 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D5 -0.97861 0.00018 0.01291 0.01236 0.02524 -0.95337 D6 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D7 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D8 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D9 1.06650 0.00000 0.00137 0.02060 0.02200 1.08850 D10 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D11 -1.38068 0.00024 0.04953 0.09118 0.14073 -1.23994 D12 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D13 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D14 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D15 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D16 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D17 -1.38067 0.00024 0.04953 0.09118 0.14073 -1.23994 D18 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D19 0.71558 0.00065 0.04954 0.09763 0.14716 0.86274 D20 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D21 2.78804 0.00029 0.05139 0.09062 0.14203 2.93006 D22 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D23 0.03372 -0.00015 -0.00165 -0.00349 -0.00514 0.02857 D24 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D25 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D26 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D27 0.03372 -0.00015 -0.00165 -0.00348 -0.00514 0.02857 D28 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D29 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.304446 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080630 0.856204 0.080767 2 6 0 0.198272 0.095415 -0.375515 3 1 0 -0.777317 1.686950 0.708790 4 1 0 -1.690873 0.189367 0.680307 5 1 0 -0.105379 -0.738632 -0.998982 6 1 0 0.698993 -0.305905 0.498977 7 6 0 -1.886448 1.366785 -1.089619 8 6 0 -3.036648 0.858976 -1.480247 9 1 0 -1.453215 2.186852 -1.634757 10 1 0 -3.562779 1.235013 -2.337181 11 1 0 -3.502616 0.040641 -0.961539 12 6 0 1.147824 0.986665 -1.139624 13 6 0 2.291926 1.434995 -0.666918 14 1 0 0.828334 1.275928 -2.125336 15 1 0 2.923912 2.091355 -1.234667 16 1 0 2.646602 1.167911 0.312228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556464 0.000000 3 H 1.084689 2.158813 0.000000 4 H 1.084674 2.166208 1.754466 0.000000 5 H 2.158813 1.084689 3.041617 2.488973 0.000000 6 H 2.166208 1.084674 2.488973 2.447373 1.754466 7 C 1.509913 2.544087 2.137042 2.134760 2.759203 8 C 2.502554 3.502593 3.252998 2.632011 3.372877 9 H 2.202831 2.947406 2.489769 3.066912 3.283189 10 H 3.485833 4.392302 4.152226 3.701708 4.199960 11 H 2.759993 3.747398 3.595495 2.449529 3.485669 12 C 2.544087 1.509913 2.759203 3.464973 2.137042 13 C 3.502594 2.502554 3.372878 4.385122 3.252998 14 H 2.947406 2.202831 3.283189 3.924112 2.489769 15 H 4.392303 3.485833 4.199960 5.346113 4.152226 16 H 3.747399 2.759993 3.485669 4.461695 3.595495 6 7 8 9 10 6 H 0.000000 7 C 3.464973 0.000000 8 C 4.385121 1.316594 0.000000 9 H 3.924112 1.075814 2.072290 0.000000 10 H 5.346113 2.093768 1.073571 2.418607 0.000000 11 H 4.461695 2.094532 1.075108 3.042941 1.822782 12 C 2.134760 3.058398 4.200254 2.907062 4.866786 13 C 2.632011 4.200254 5.420978 3.940568 6.091580 14 H 3.066912 2.907062 3.940568 2.505178 4.396411 15 H 3.701708 4.866786 6.091580 4.396411 6.635211 16 H 2.449529 4.749028 5.967222 4.651612 6.751318 11 12 13 14 15 11 H 0.000000 12 C 4.749028 0.000000 13 C 5.967222 1.316594 0.000000 14 H 4.651612 1.075814 2.072290 0.000000 15 H 6.751318 2.093768 1.073571 2.418607 0.000000 16 H 6.380134 2.094532 1.075108 3.042941 1.822782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593281 0.762213 0.503649 2 6 0 -0.593281 0.762213 -0.503649 3 1 0 0.186803 0.765032 1.509292 4 1 0 1.165776 1.674042 0.371988 5 1 0 -0.186803 0.765031 -1.509292 6 1 0 -1.165776 1.674042 -0.371988 7 6 0 1.495451 -0.434455 0.319493 8 6 0 2.702879 -0.383682 -0.202963 9 1 0 1.085927 -1.381431 0.624293 10 1 0 3.299891 -1.264983 -0.342385 11 1 0 3.147664 0.542883 -0.518401 12 6 0 -1.495451 -0.434455 -0.319493 13 6 0 -2.702879 -0.383682 0.202962 14 1 0 -1.085927 -1.381431 -0.624292 15 1 0 -3.299891 -1.264983 0.342385 16 1 0 -3.147664 0.542883 0.518400 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394170 1.6816788 1.5739827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7637268845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691480612 A.U. after 12 cycles Convg = 0.3065D-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 -0.000021152 0.000011785 0.000074631 2 6 0.000014589 -0.000075856 0.000013779 3 1 0.000250145 0.000133573 0.000246471 4 1 0.000038575 -0.000102511 -0.000221741 5 1 -0.000262874 -0.000257701 -0.000075180 6 1 -0.000023982 0.000244844 0.000025326 7 6 0.000217857 -0.000919425 -0.000636157 8 6 -0.000105389 -0.000313590 -0.000220857 9 1 -0.000573210 0.000077029 0.000020254 10 1 0.000058070 0.000580545 0.000301673 11 1 0.000342589 0.000184375 0.000198802 12 6 -0.000219202 0.000906236 0.000654335 13 6 0.000104006 0.000300135 0.000239436 14 1 0.000572523 -0.000083669 -0.000011070 15 1 -0.000046093 -0.000463771 -0.000462829 16 1 -0.000346451 -0.000221998 -0.000146873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919425 RMS 0.000330492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774834 RMS 0.000316946 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.59D-04 DEPred=-4.10D-04 R= 8.75D-01 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 1.4270D+00 1.4700D+00 Trust test= 8.75D-01 RLast= 4.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00254 0.01258 0.01428 Eigenvalues --- 0.02681 0.02681 0.02689 0.02976 0.04026 Eigenvalues --- 0.04051 0.05291 0.05363 0.09069 0.09313 Eigenvalues --- 0.12688 0.12697 0.14988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.20615 0.21983 Eigenvalues --- 0.22001 0.23122 0.27506 0.28519 0.29868 Eigenvalues --- 0.37101 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37469 Eigenvalues --- 0.53930 0.61257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.45507643D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02707 -0.02707 Iteration 1 RMS(Cart)= 0.04708564 RMS(Int)= 0.00051502 Iteration 2 RMS(Cart)= 0.00117425 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94129 -0.00041 0.00019 -0.00012 0.00007 2.94136 R2 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R3 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R4 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R5 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R6 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R7 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R8 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R9 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R10 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R11 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R12 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R13 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R14 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R15 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 A1 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A2 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A3 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A4 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A5 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A6 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A7 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A8 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A9 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A10 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A11 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A12 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A13 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A14 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A15 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A16 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A17 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A18 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A19 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A20 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A21 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A22 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A23 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A24 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 D1 3.13612 -0.00024 0.00046 0.02360 0.02406 -3.12301 D2 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D3 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D4 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D5 -0.95337 0.00003 0.00068 0.02807 0.02875 -0.92462 D6 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D7 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D8 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D9 1.08850 0.00038 0.00060 0.03662 0.03722 1.12572 D10 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D11 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D12 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D13 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D14 -0.23755 0.00027 0.00366 0.05067 0.05435 -0.18320 D15 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D16 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D17 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D18 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24961 D19 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D20 -0.23755 0.00027 0.00366 0.05067 0.05435 -0.18320 D21 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D22 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D23 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D24 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D25 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D26 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D27 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D28 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D29 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.114240 0.001800 NO RMS Displacement 0.046395 0.001200 NO Predicted change in Energy=-7.806407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086019 0.862202 0.055401 2 6 0 0.206507 0.117171 -0.388449 3 1 0 -0.797948 1.704769 0.675527 4 1 0 -1.683064 0.189834 0.661519 5 1 0 -0.080414 -0.714181 -1.024051 6 1 0 0.693098 -0.287713 0.492015 7 6 0 -1.906188 1.342283 -1.117416 8 6 0 -3.074318 0.844072 -1.463318 9 1 0 -1.484965 2.151305 -1.687480 10 1 0 -3.623233 1.217664 -2.306840 11 1 0 -3.537686 0.047480 -0.910282 12 6 0 1.168397 1.019286 -1.123031 13 6 0 2.326631 1.420994 -0.643957 14 1 0 0.862474 1.334773 -2.104763 15 1 0 2.979763 2.063819 -1.203067 16 1 0 2.676924 1.114764 0.324876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556501 0.000000 3 H 1.085108 2.159037 0.000000 4 H 1.084398 2.162913 1.754609 0.000000 5 H 2.159037 1.085108 3.042160 2.495371 0.000000 6 H 2.162913 1.084398 2.495371 2.429595 1.754609 7 C 1.509521 2.548680 2.138746 2.131322 2.751583 8 C 2.502033 3.528106 3.239956 2.622698 3.403611 9 H 2.204219 2.947246 2.501038 3.066661 3.259435 10 H 3.484823 4.422467 4.136909 3.692133 4.234281 11 H 2.758077 3.781025 3.573172 2.435251 3.542005 12 C 2.548680 1.509521 2.751583 3.464598 2.138746 13 C 3.528106 2.502033 3.403611 4.392913 3.239956 14 H 2.947246 2.204219 3.259435 3.929754 2.501038 15 H 4.422467 3.484823 4.234281 5.360080 4.136909 16 H 3.781025 2.758077 3.542005 4.469712 3.573172 6 7 8 9 10 6 H 0.000000 7 C 3.464598 0.000000 8 C 4.392913 1.316203 0.000000 9 H 3.929754 1.075601 2.070060 0.000000 10 H 5.360080 2.092487 1.073503 2.414017 0.000000 11 H 4.469712 2.093133 1.074764 3.040359 1.824013 12 C 2.131322 3.091509 4.259943 2.939456 4.939683 13 C 2.622698 4.259943 5.493127 4.018777 6.181214 14 H 3.066661 2.939455 4.018777 2.520183 4.491783 15 H 3.692133 4.939683 6.181214 4.491783 6.747877 16 H 2.435251 4.810082 6.028905 4.737649 6.828506 11 12 13 14 15 11 H 0.000000 12 C 4.810082 0.000000 13 C 6.028905 1.316203 0.000000 14 H 4.737649 1.075601 2.070059 0.000000 15 H 6.828506 2.092487 1.073503 2.414017 0.000000 16 H 6.425426 2.093133 1.074764 3.040359 1.824013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599875 0.739814 0.495806 2 6 0 -0.599875 0.739814 -0.495806 3 1 0 0.206391 0.730241 1.507013 4 1 0 1.159133 1.659406 0.363515 5 1 0 -0.206391 0.730241 -1.507013 6 1 0 -1.159133 1.659406 -0.363515 7 6 0 1.518457 -0.440093 0.289213 8 6 0 2.739644 -0.357713 -0.194840 9 1 0 1.123353 -1.400026 0.570885 10 1 0 3.358277 -1.225374 -0.324709 11 1 0 3.177850 0.583707 -0.472007 12 6 0 -1.518457 -0.440093 -0.289213 13 6 0 -2.739644 -0.357713 0.194840 14 1 0 -1.123353 -1.400026 -0.570885 15 1 0 -3.358277 -1.225374 0.324709 16 1 0 -3.177850 0.583707 0.472007 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876781 1.6434251 1.5422260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2991229598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691502400 A.U. after 11 cycles Convg = 0.1843D-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 0.000563107 -0.001106980 -0.000442669 2 6 -0.000593943 0.000806192 0.000857742 3 1 -0.000042741 0.000132593 -0.000109218 4 1 -0.000171016 -0.000023602 0.000150755 5 1 0.000062365 0.000058792 -0.000154888 6 1 0.000153485 -0.000147368 0.000085179 7 6 -0.000205959 0.001236240 0.000782969 8 6 -0.000518222 0.000075782 0.000142926 9 1 0.000246154 -0.000273219 -0.000454021 10 1 0.000287285 -0.000183246 -0.000201639 11 1 0.000173362 -0.000196990 -0.000090400 12 6 0.000215425 -0.001143846 -0.000910453 13 6 0.000505940 -0.000195574 0.000022385 14 1 -0.000219519 0.000532959 0.000095577 15 1 -0.000278528 0.000268648 0.000083785 16 1 -0.000177193 0.000159618 0.000141970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236240 RMS 0.000450737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000543318 RMS 0.000196499 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.18D-05 DEPred=-7.81D-05 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00254 0.01253 0.01777 Eigenvalues --- 0.02651 0.02681 0.02682 0.03496 0.03994 Eigenvalues --- 0.04645 0.05305 0.05360 0.09117 0.09491 Eigenvalues --- 0.12660 0.12731 0.14507 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20649 0.21991 Eigenvalues --- 0.22000 0.22707 0.27488 0.28519 0.29872 Eigenvalues --- 0.37122 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37302 0.37402 Eigenvalues --- 0.53930 0.61297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10467455D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45036 -0.03007 Iteration 1 RMS(Cart)= 0.01475018 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012998 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94136 -0.00050 0.00018 -0.00211 -0.00193 2.93943 R2 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R3 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R4 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R5 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R6 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R7 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R8 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R9 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R10 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R11 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R12 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R13 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R14 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R15 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 A1 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A2 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A3 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A4 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A5 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A6 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A7 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A8 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A9 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A10 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A11 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A12 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A13 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A14 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A15 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A16 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A17 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A18 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A19 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A20 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A21 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A22 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A23 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A24 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 D1 -3.12301 0.00018 -0.00960 0.00170 -0.00790 -3.13090 D2 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D3 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D4 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D5 -0.92462 -0.00003 -0.01132 0.00128 -0.01005 -0.93467 D6 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D7 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D8 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D9 1.12572 -0.00028 -0.01498 0.00161 -0.01338 1.11234 D10 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D11 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D12 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D13 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D14 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D15 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D16 1.92564 -0.00012 -0.01699 0.00074 -0.01626 1.90937 D17 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D18 -2.24961 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D19 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D20 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D21 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D22 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D23 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D24 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D25 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D26 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D27 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D28 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D29 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.038934 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083861 0.859926 0.063679 2 6 0 0.203401 0.110199 -0.383965 3 1 0 -0.790018 1.698607 0.686448 4 1 0 -1.685688 0.189409 0.667462 5 1 0 -0.089781 -0.722030 -1.015638 6 1 0 0.695096 -0.293391 0.494496 7 6 0 -1.899750 1.351190 -1.108063 8 6 0 -3.062327 0.849473 -1.467816 9 1 0 -1.473482 2.160430 -1.674178 10 1 0 -3.602630 1.223053 -2.316799 11 1 0 -3.524978 0.044919 -0.925762 12 6 0 1.161724 1.008088 -1.129222 13 6 0 2.315544 1.424401 -0.651614 14 1 0 0.850423 1.320121 -2.110440 15 1 0 2.960655 2.073007 -1.213224 16 1 0 2.665631 1.131119 0.321320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555480 0.000000 3 H 1.085160 2.157708 0.000000 4 H 1.084594 2.163430 1.755069 0.000000 5 H 2.157708 1.085160 3.040874 2.492081 0.000000 6 H 2.163430 1.084594 2.492081 2.435394 1.755069 7 C 1.509965 2.547080 2.138335 2.132616 2.753683 8 C 2.501982 3.519408 3.244267 2.624925 3.392656 9 H 2.205280 2.946189 2.500591 3.068100 3.264488 10 H 3.484643 4.411367 4.142032 3.694442 4.220956 11 H 2.757223 3.768105 3.579653 2.437668 3.520918 12 C 2.547080 1.509965 2.753683 3.464977 2.138335 13 C 3.519408 2.501982 3.392656 4.390334 3.244267 14 H 2.946189 2.205280 3.264488 3.927736 2.500591 15 H 4.411367 3.484643 4.220956 5.354758 4.142032 16 H 3.768105 2.757223 3.520918 4.465491 3.579653 6 7 8 9 10 6 H 0.000000 7 C 3.464977 0.000000 8 C 4.390334 1.316331 0.000000 9 H 3.927736 1.075667 2.070175 0.000000 10 H 5.354758 2.092191 1.073435 2.413485 0.000000 11 H 4.465491 2.093070 1.074791 3.040420 1.824559 12 C 2.132616 3.080713 4.240567 2.927316 4.914836 13 C 2.624925 4.240567 5.469755 3.993005 6.151273 14 H 3.068100 2.927316 3.993005 2.509378 4.458889 15 H 3.694442 4.914836 6.151273 4.458889 6.709472 16 H 2.437668 4.788974 6.007481 4.708900 6.801413 11 12 13 14 15 11 H 0.000000 12 C 4.788974 0.000000 13 C 6.007481 1.316331 0.000000 14 H 4.708900 1.075667 2.070175 0.000000 15 H 6.801413 2.092191 1.073435 2.413485 0.000000 16 H 6.407705 2.093070 1.074791 3.040420 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597440 0.747202 0.497941 2 6 0 -0.597440 0.747202 -0.497941 3 1 0 0.199127 0.741694 1.507341 4 1 0 1.161479 1.664110 0.365722 5 1 0 -0.199127 0.741694 -1.507341 6 1 0 -1.161479 1.664110 -0.365722 7 6 0 1.510925 -0.438644 0.299672 8 6 0 2.727772 -0.365739 -0.197012 9 1 0 1.110653 -1.395815 0.583690 10 1 0 3.338313 -1.238325 -0.331537 11 1 0 3.166548 0.571425 -0.487486 12 6 0 -1.510925 -0.438644 -0.299672 13 6 0 -2.727772 -0.365739 0.197012 14 1 0 -1.110653 -1.395815 -0.583690 15 1 0 -3.338313 -1.238325 0.331537 16 1 0 -3.166548 0.571424 0.487486 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406791 1.6560716 1.5525975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4656554799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691529909 A.U. after 9 cycles Convg = 0.9218D-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 0.000143113 -0.000056422 -0.000123125 2 6 -0.000134098 0.000144361 0.000001775 3 1 -0.000075866 0.000044069 0.000030225 4 1 -0.000057323 0.000041503 0.000001559 5 1 0.000075486 -0.000047787 -0.000025094 6 1 0.000059678 -0.000018535 -0.000033254 7 6 0.000124963 -0.000012645 0.000075512 8 6 -0.000105859 -0.000072279 -0.000025160 9 1 -0.000012882 0.000052676 0.000048334 10 1 0.000024482 -0.000016297 -0.000019929 11 1 -0.000024196 0.000042188 0.000030323 12 6 -0.000132285 -0.000058736 0.000022997 13 6 0.000102455 0.000039058 0.000070998 14 1 0.000011804 -0.000063207 -0.000033806 15 1 -0.000023518 0.000025710 0.000006945 16 1 0.000024046 -0.000043656 -0.000028299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144361 RMS 0.000064812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114959 RMS 0.000038438 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.75D-05 DEPred=-2.82D-05 R= 9.75D-01 SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.4000D+00 1.8232D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00250 0.01253 0.01825 Eigenvalues --- 0.02681 0.02681 0.02771 0.03494 0.04003 Eigenvalues --- 0.04702 0.05361 0.05362 0.09106 0.09254 Eigenvalues --- 0.12672 0.12722 0.14567 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20667 0.21990 Eigenvalues --- 0.22000 0.22584 0.27558 0.28519 0.29900 Eigenvalues --- 0.37094 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37293 0.37390 Eigenvalues --- 0.53930 0.61241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.83961748D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118614 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93943 0.00000 0.00042 -0.00047 -0.00005 2.93938 R2 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R3 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R4 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R5 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R6 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R7 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R8 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R9 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R10 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R11 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R12 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R13 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R14 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R15 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 A1 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A2 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A3 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A4 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A5 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A6 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A7 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A8 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A9 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A10 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A11 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A12 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A13 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A14 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A15 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A16 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A17 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A18 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A19 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A20 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A21 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A22 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A23 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A24 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 D1 -3.13090 0.00002 -0.00032 -0.00124 -0.00156 -3.13246 D2 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D3 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D4 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D5 -0.93467 -0.00003 -0.00022 -0.00164 -0.00186 -0.93653 D6 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D7 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D8 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D9 1.11234 0.00000 -0.00032 -0.00136 -0.00167 1.11067 D10 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D11 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D12 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D13 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D14 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D15 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D16 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D17 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D18 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D19 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D20 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D21 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D22 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D23 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D24 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D25 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D26 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D27 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D28 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D29 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002793 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084097 0.859323 0.063964 2 6 0 0.203565 0.110102 -0.383285 3 1 0 -0.791361 1.697847 0.687532 4 1 0 -1.686582 0.188581 0.666863 5 1 0 -0.088606 -0.722912 -1.014456 6 1 0 0.695983 -0.292627 0.495182 7 6 0 -1.899325 1.351280 -1.107778 8 6 0 -3.061946 0.849943 -1.468291 9 1 0 -1.472909 2.161204 -1.672830 10 1 0 -3.601479 1.223736 -2.317664 11 1 0 -3.525443 0.045827 -0.926320 12 6 0 1.161280 1.007820 -1.129262 13 6 0 2.315245 1.424730 -0.652242 14 1 0 0.849778 1.318643 -2.110814 15 1 0 2.959645 2.073692 -1.214248 16 1 0 2.666210 1.131331 0.320334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555454 0.000000 3 H 1.085197 2.158115 0.000000 4 H 1.084606 2.163706 1.754917 0.000000 5 H 2.158115 1.085197 3.041496 2.492224 0.000000 6 H 2.163706 1.084606 2.492224 2.436730 1.754917 7 C 1.509833 2.547069 2.137950 2.132248 2.754938 8 C 2.501955 3.519682 3.243774 2.624482 3.394199 9 H 2.205112 2.946270 2.500103 3.067745 3.266171 10 H 3.484561 4.411391 4.141588 3.694020 4.222330 11 H 2.757282 3.768888 3.578951 2.437216 3.522864 12 C 2.547069 1.509833 2.754938 3.465189 2.137950 13 C 3.519682 2.501955 3.394199 4.391210 3.243774 14 H 2.946270 2.205112 3.266171 3.927551 2.500103 15 H 4.411391 3.484561 4.222330 5.355338 4.141588 16 H 3.768888 2.757282 3.522864 4.467175 3.578951 6 7 8 9 10 6 H 0.000000 7 C 3.465189 0.000000 8 C 4.391210 1.316433 0.000000 9 H 3.927551 1.075681 2.070334 0.000000 10 H 5.355338 2.092229 1.073431 2.413601 0.000000 11 H 4.467175 2.093178 1.074785 3.040558 1.824579 12 C 2.132248 3.079891 4.239753 2.926553 4.913533 13 C 2.624482 4.239753 5.469050 3.991754 6.149932 14 H 3.067745 2.926553 3.991754 2.509305 4.457072 15 H 3.694020 4.913533 6.149932 4.457072 6.707332 16 H 2.437216 4.788735 6.007506 4.708040 6.800846 11 12 13 14 15 11 H 0.000000 12 C 4.788735 0.000000 13 C 6.007506 1.316433 0.000000 14 H 4.708040 1.075681 2.070334 0.000000 15 H 6.800845 2.092229 1.073431 2.413601 0.000000 16 H 6.408512 2.093178 1.074785 3.040558 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597708 0.747784 0.497599 2 6 0 -0.597708 0.747784 -0.497599 3 1 0 0.200489 0.743081 1.507474 4 1 0 1.162497 1.664149 0.364712 5 1 0 -0.200489 0.743081 -1.507474 6 1 0 -1.162497 1.664149 -0.364712 7 6 0 1.510489 -0.438506 0.299758 8 6 0 2.727409 -0.366436 -0.197141 9 1 0 1.109945 -1.395228 0.584957 10 1 0 3.337208 -1.239508 -0.331842 11 1 0 3.166992 0.570454 -0.487257 12 6 0 -1.510489 -0.438506 -0.299758 13 6 0 -2.727409 -0.366436 0.197141 14 1 0 -1.109945 -1.395228 -0.584957 15 1 0 -3.337208 -1.239508 0.331842 16 1 0 -3.166992 0.570454 0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344889 1.6565136 1.5528027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681078934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691530323 A.U. after 8 cycles Convg = 0.3338D-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 0.000067740 -0.000036237 -0.000033085 2 6 -0.000066588 0.000047466 0.000017590 3 1 0.000007440 0.000003438 0.000015260 4 1 0.000000413 -0.000001115 0.000008692 5 1 -0.000008626 -0.000015005 0.000000702 6 1 -0.000001332 -0.000007851 0.000003681 7 6 -0.000036823 -0.000015762 -0.000011948 8 6 0.000012536 0.000012143 0.000005406 9 1 0.000000037 -0.000008686 -0.000006795 10 1 -0.000002909 0.000010335 0.000004887 11 1 0.000012330 -0.000005704 -0.000008039 12 6 0.000036609 0.000013668 0.000014835 13 6 -0.000012116 -0.000008046 -0.000011056 14 1 0.000000012 0.000009163 0.000006137 15 1 0.000003141 -0.000008077 -0.000008005 16 1 -0.000011862 0.000010270 0.000001739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067740 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077704 RMS 0.000012711 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.14D-07 DEPred=-5.49D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 6.67D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00259 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.03298 0.03507 0.04001 Eigenvalues --- 0.04699 0.05258 0.05359 0.09109 0.09431 Eigenvalues --- 0.12724 0.12727 0.14471 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20540 0.21990 Eigenvalues --- 0.22000 0.22252 0.27908 0.28519 0.31127 Eigenvalues --- 0.36987 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37288 0.37351 Eigenvalues --- 0.53930 0.62449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25458528D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92634 0.10429 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032444 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93938 -0.00008 -0.00007 -0.00018 -0.00025 2.93913 R2 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R3 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R4 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R5 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R6 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R7 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R8 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R9 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R10 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R11 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R12 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R13 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R14 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R15 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 A1 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A2 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A3 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A4 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A5 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A6 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A7 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A8 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A9 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A10 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A11 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A12 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A13 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A14 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A15 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A16 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A17 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A18 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A19 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A20 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A21 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A22 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A23 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A24 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 D1 -3.13246 -0.00001 0.00024 -0.00005 0.00019 -3.13227 D2 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D3 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D4 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D5 -0.93653 0.00001 0.00026 0.00017 0.00043 -0.93611 D6 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D7 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D8 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D9 1.11067 0.00001 0.00029 0.00015 0.00045 1.11111 D10 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D11 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D12 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D13 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D14 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D15 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D16 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D17 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D18 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D19 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D20 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D21 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D22 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D23 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D24 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D25 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D26 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D27 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D28 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D29 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-3.041464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5555 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3164 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0757 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.3062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7723 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.3823 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9558 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8661 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.4489 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3062 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7723 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.3823 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.9558 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.8661 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.4489 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.4233 -DE/DX = 0.0 ! ! A14 A(1,7,9) 116.0376 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.5369 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.869 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8494 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2813 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.4233 -DE/DX = 0.0 ! ! A20 A(2,12,14) 116.0376 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8494 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.4769 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 63.4318 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -57.9202 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 63.4318 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -53.6595 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -175.0114 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -57.9202 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -175.0114 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 63.6366 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 109.4257 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -70.0344 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -129.912 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 50.6278 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -11.5386 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 169.0013 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 109.4257 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -70.0344 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -129.912 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 50.6278 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -11.5386 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 169.0013 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.1965 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0282 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2459 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.5294 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.1965 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.0282 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2459 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084097 0.859323 0.063964 2 6 0 0.203565 0.110102 -0.383285 3 1 0 -0.791361 1.697847 0.687532 4 1 0 -1.686582 0.188581 0.666863 5 1 0 -0.088606 -0.722912 -1.014456 6 1 0 0.695983 -0.292627 0.495182 7 6 0 -1.899325 1.351280 -1.107778 8 6 0 -3.061946 0.849943 -1.468291 9 1 0 -1.472909 2.161204 -1.672830 10 1 0 -3.601479 1.223736 -2.317664 11 1 0 -3.525443 0.045827 -0.926320 12 6 0 1.161280 1.007820 -1.129262 13 6 0 2.315245 1.424730 -0.652242 14 1 0 0.849778 1.318643 -2.110814 15 1 0 2.959645 2.073692 -1.214248 16 1 0 2.666210 1.131331 0.320334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555454 0.000000 3 H 1.085197 2.158115 0.000000 4 H 1.084606 2.163706 1.754917 0.000000 5 H 2.158115 1.085197 3.041496 2.492224 0.000000 6 H 2.163706 1.084606 2.492224 2.436730 1.754917 7 C 1.509833 2.547069 2.137950 2.132248 2.754938 8 C 2.501955 3.519682 3.243774 2.624482 3.394199 9 H 2.205112 2.946270 2.500103 3.067745 3.266171 10 H 3.484561 4.411391 4.141588 3.694020 4.222330 11 H 2.757282 3.768888 3.578951 2.437216 3.522864 12 C 2.547069 1.509833 2.754938 3.465189 2.137950 13 C 3.519682 2.501955 3.394199 4.391210 3.243774 14 H 2.946270 2.205112 3.266171 3.927551 2.500103 15 H 4.411391 3.484561 4.222330 5.355338 4.141588 16 H 3.768888 2.757282 3.522864 4.467175 3.578951 6 7 8 9 10 6 H 0.000000 7 C 3.465189 0.000000 8 C 4.391210 1.316433 0.000000 9 H 3.927551 1.075681 2.070334 0.000000 10 H 5.355338 2.092229 1.073431 2.413601 0.000000 11 H 4.467175 2.093178 1.074785 3.040558 1.824579 12 C 2.132248 3.079891 4.239753 2.926553 4.913533 13 C 2.624482 4.239753 5.469050 3.991754 6.149932 14 H 3.067745 2.926553 3.991754 2.509305 4.457072 15 H 3.694020 4.913533 6.149932 4.457072 6.707332 16 H 2.437216 4.788735 6.007506 4.708040 6.800846 11 12 13 14 15 11 H 0.000000 12 C 4.788735 0.000000 13 C 6.007506 1.316433 0.000000 14 H 4.708040 1.075681 2.070334 0.000000 15 H 6.800845 2.092229 1.073431 2.413601 0.000000 16 H 6.408512 2.093178 1.074785 3.040558 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597708 0.747784 0.497599 2 6 0 -0.597708 0.747784 -0.497599 3 1 0 0.200489 0.743081 1.507474 4 1 0 1.162497 1.664149 0.364712 5 1 0 -0.200489 0.743081 -1.507474 6 1 0 -1.162497 1.664149 -0.364712 7 6 0 1.510489 -0.438506 0.299758 8 6 0 2.727409 -0.366436 -0.197141 9 1 0 1.109945 -1.395228 0.584957 10 1 0 3.337208 -1.239508 -0.331842 11 1 0 3.166992 0.570454 -0.487257 12 6 0 -1.510489 -0.438506 -0.299758 13 6 0 -2.727409 -0.366436 0.197141 14 1 0 -1.109945 -1.395228 -0.584957 15 1 0 -3.337208 -1.239508 0.331842 16 1 0 -3.166992 0.570454 0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344889 1.6565136 1.5528027 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09949 -1.05163 -0.97615 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53459 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45906 -0.37321 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45082 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61656 0.85087 0.89120 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98752 1.01037 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09217 1.09382 1.11378 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20946 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39432 1.41412 1.43198 Alpha virt. eigenvalues -- 1.43666 1.45675 1.63142 1.64858 1.67817 Alpha virt. eigenvalues -- 1.72743 1.76908 1.99123 2.09017 2.35747 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452853 0.249767 0.382221 0.391612 -0.048016 -0.039378 2 C 0.249767 5.452853 -0.048016 -0.039378 0.382221 0.391612 3 H 0.382221 -0.048016 0.503025 -0.022046 0.003400 -0.000591 4 H 0.391612 -0.039378 -0.022046 0.496387 -0.000591 -0.002235 5 H -0.048016 0.382221 0.003400 -0.000591 0.503025 -0.022046 6 H -0.039378 0.391612 -0.000591 -0.002235 -0.022046 0.496387 7 C 0.269553 -0.089704 -0.046038 -0.050738 -0.000132 0.003775 8 C -0.081041 0.000614 0.001477 0.001129 0.001359 -0.000035 9 H -0.038321 -0.000602 -0.000701 0.002159 0.000242 -0.000032 10 H 0.002588 -0.000067 -0.000060 0.000060 -0.000012 0.000001 11 H -0.001878 0.000052 0.000056 0.002309 0.000085 -0.000002 12 C -0.089704 0.269553 -0.000132 0.003775 -0.046038 -0.050738 13 C 0.000614 -0.081041 0.001359 -0.000035 0.001477 0.001129 14 H -0.000602 -0.038321 0.000242 -0.000032 -0.000701 0.002159 15 H -0.000067 0.002588 -0.000012 0.000001 -0.000060 0.000060 16 H 0.000052 -0.001878 0.000085 -0.000002 0.000056 0.002309 7 8 9 10 11 12 1 C 0.269553 -0.081041 -0.038321 0.002588 -0.001878 -0.089704 2 C -0.089704 0.000614 -0.000602 -0.000067 0.000052 0.269553 3 H -0.046038 0.001477 -0.000701 -0.000060 0.000056 -0.000132 4 H -0.050738 0.001129 0.002159 0.000060 0.002309 0.003775 5 H -0.000132 0.001359 0.000242 -0.000012 0.000085 -0.046038 6 H 0.003775 -0.000035 -0.000032 0.000001 -0.000002 -0.050738 7 C 5.292946 0.541315 0.398315 -0.051304 -0.054862 0.000227 8 C 0.541315 5.196560 -0.041772 0.396480 0.399739 0.000114 9 H 0.398315 -0.041772 0.454042 -0.001996 0.002279 0.001727 10 H -0.051304 0.396480 -0.001996 0.466168 -0.021695 0.000002 11 H -0.054862 0.399739 0.002279 -0.021695 0.469890 0.000000 12 C 0.000227 0.000114 0.001727 0.000002 0.000000 5.292946 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.541315 14 H 0.001727 0.000110 0.000276 -0.000002 0.000000 0.398315 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.051304 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054862 13 14 15 16 1 C 0.000614 -0.000602 -0.000067 0.000052 2 C -0.081041 -0.038321 0.002588 -0.001878 3 H 0.001359 0.000242 -0.000012 0.000085 4 H -0.000035 -0.000032 0.000001 -0.000002 5 H 0.001477 -0.000701 -0.000060 0.000056 6 H 0.001129 0.002159 0.000060 0.002309 7 C 0.000114 0.001727 0.000002 0.000000 8 C 0.000000 0.000110 0.000000 0.000000 9 H 0.000110 0.000276 -0.000002 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541315 0.398315 -0.051304 -0.054862 13 C 5.196560 -0.041772 0.396480 0.399739 14 H -0.041772 0.454042 -0.001996 0.002279 15 H 0.396480 -0.001996 0.466168 -0.021695 16 H 0.399739 0.002279 -0.021695 0.469890 Mulliken atomic charges: 1 1 C -0.450252 2 C -0.450252 3 H 0.225733 4 H 0.217624 5 H 0.225733 6 H 0.217624 7 C -0.215196 8 C -0.416049 9 H 0.224276 10 H 0.209838 11 H 0.204026 12 C -0.215196 13 C -0.416049 14 H 0.224276 15 H 0.209838 16 H 0.204026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006896 2 C -0.006896 7 C 0.009080 8 C -0.002184 12 C 0.009080 13 C -0.002184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5246 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4107 ZZ= -2.5482 XY= 0.0000 XZ= -2.1789 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4846 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2941 YYZ= 0.0000 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3110 YYYY= -147.3272 ZZZZ= -92.3646 XXXY= 0.0000 XXXZ= -35.2149 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2367 ZZZY= 0.0000 XXYY= -156.3632 XXZZ= -180.4042 YYZZ= -42.7062 XXYZ= 0.0000 YYXZ= -1.9414 ZZXY= 0.0000 N-N= 2.164681078934D+02 E-N=-9.711230996715D+02 KE= 2.312813125472D+02 1|1|UNPC-CHWS-124|FOpt|RHF|3-21G|C6H10|YC5410|31-Jan-2013|0||# opt hf/ 3-21g geom=connectivity||gauche4_1,5-hexadiene_opt||0,1|C,-1.084097244 9,0.8593234918,0.0639637162|C,0.203564856,0.1101022925,-0.3832848101|H ,-0.7913611317,1.6978473711,0.6875315125|H,-1.6865822247,0.1885812613, 0.6668629616|H,-0.088606351,-0.7229121032,-1.0144555689|H,0.6959831782 ,-0.292626863,0.4951821579|C,-1.8993248418,1.3512802231,-1.1077782288| C,-3.0619461419,0.8499427256,-1.4682907925|H,-1.472908543,2.1612035618 ,-1.6728304383|H,-3.6014793963,1.2237362618,-2.3176643977|H,-3.5254425 627,0.0458271012,-0.9263204468|C,1.1612804347,1.0078195482,-1.12926151 52|C,2.3152451749,1.4247301828,-0.6522418263|H,0.8497780841,1.31864283 82,-2.110814286|H,2.9596450097,2.0736921239,-1.2142476209|H,2.66620966 04,1.1313306928,0.3203338234||Version=EM64W-G09RevC.01|State=1-A|HF=-2 31.6915303|RMSD=3.338e-009|RMSF=2.038e-005|Dipole=-0.0030265,-0.029517 4,0.0407334|Quadrupole=-0.237087,-0.5023613,0.7394482,1.516684,0.94828 02,-1.5501262|PG=C01 [X(C6H10)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 31 15:00:58 2013.