Entering Link 1 = C:\G09W\l1.exe PID= 4236. 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 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_gauche2_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.74415 -3.32045 3.741 H -1.60135 -3.72842 2.76219 H -2.33247 -3.85022 4.46082 C -0.33315 -1.37031 3.03304 H 0.41884 -0.80002 3.53719 H 0.13343 -2.06875 2.37018 C -1.24025 -0.42343 2.22547 H -1.99224 -0.99372 1.72132 H -0.65194 0.10634 1.50565 C -1.91179 0.58179 3.1795 C -1.30699 1.76299 3.45442 H -2.85588 0.34762 3.6253 H -1.77358 2.46142 4.11728 H -0.3629 1.99717 3.00861 C -1.17989 -2.13278 4.06904 H -1.32268 -1.72482 5.04785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(5,4,7,8) -180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -60.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 180.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) 180.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -150.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 30.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -30.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 150.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -90.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 90.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -90.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -150.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 30.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -30.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 150.0 estimate D2E/DX2 ! ! D26 D(7,10,11,13) 180.0 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 0.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744152 -3.320452 3.741005 2 1 0 -1.601354 -3.728415 2.762192 3 1 0 -2.332467 -3.850217 4.460820 4 6 0 -0.333151 -1.370314 3.033040 5 1 0 0.418840 -0.800018 3.537194 6 1 0 0.133433 -2.068748 2.370175 7 6 0 -1.240253 -0.423427 2.225470 8 1 0 -1.992244 -0.993724 1.721316 9 1 0 -0.651938 0.106338 1.505655 10 6 0 -1.911785 0.581795 3.179500 11 6 0 -1.306995 1.762988 3.454417 12 1 0 -2.855882 0.347616 3.625304 13 1 0 -1.773579 2.461421 4.117282 14 1 0 -0.362898 1.997166 3.008613 15 6 0 -1.179885 -2.132780 4.069036 16 1 0 -1.322683 -1.724817 5.047849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 3.327561 3.641061 4.210284 1.070000 0.000000 6 H 2.640315 2.432624 3.691218 1.070000 1.747303 7 C 3.308098 3.367701 4.234691 1.540000 2.148263 8 H 3.091012 2.952076 3.972429 2.148263 3.024610 9 H 4.234691 4.145553 5.216465 2.148263 2.468846 10 C 3.946000 4.341477 4.632654 2.514809 2.732978 11 C 5.110244 5.542682 5.794179 3.308098 3.091012 12 H 3.834586 4.351187 4.312059 3.109057 3.471114 13 H 5.794179 6.338770 6.345641 4.234691 3.972429 14 H 5.542682 5.863172 6.338770 3.367700 2.952076 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 3.052261 2.425200 2.272510 2.483995 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 3.444314 1.540000 2.148263 2.148263 0.000000 11 C 4.234691 2.509019 3.327561 2.640315 1.355200 12 H 4.043534 2.272510 2.483995 3.067328 1.070000 13 H 5.216465 3.490808 4.210284 3.691218 2.105120 14 H 4.145552 2.691159 3.641061 2.432624 2.105120 15 C 2.148263 2.514809 2.732978 3.444314 2.948875 16 H 3.067328 3.109057 3.471114 4.043534 3.026256 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 C 3.946000 3.026256 4.632654 4.341477 0.000000 16 H 3.834586 2.944369 4.312059 4.351187 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392902 2.524733 -0.415471 2 1 0 -0.908348 2.787311 0.484679 3 1 0 -0.497889 3.133512 -1.289122 4 6 0 0.544005 0.544939 0.808373 5 1 0 1.509935 0.084635 0.808373 6 1 0 0.439018 1.153717 1.682025 7 6 0 -0.544005 -0.544939 0.808373 8 1 0 -1.509935 -0.084635 0.808373 9 1 0 -0.439018 -1.153717 1.682025 10 6 0 -0.392902 -1.421124 -0.449031 11 6 0 0.392902 -2.524733 -0.415471 12 1 0 -0.908348 -1.158547 -1.349181 13 1 0 0.497889 -3.133512 -1.289122 14 1 0 0.908348 -2.787311 0.484679 15 6 0 0.392902 1.421124 -0.449031 16 1 0 0.908348 1.158547 -1.349181 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248806 1.8528589 1.7493310 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.2057059454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.682482823 A.U. after 11 cycles Convg = 0.6013D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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 5.227702 0.400076 0.394367 -0.090496 0.002709 -0.000614 2 H 0.400076 0.465065 -0.018973 -0.001953 0.000056 0.001569 3 H 0.394367 -0.018973 0.463304 0.002491 -0.000053 0.000047 4 C -0.090496 -0.001953 0.002491 5.456798 0.384401 0.389011 5 H 0.002709 0.000056 -0.000053 0.384401 0.493192 -0.021363 6 H -0.000614 0.001569 0.000047 0.389011 -0.021363 0.490734 7 C 0.000750 0.000207 -0.000052 0.244121 -0.045012 -0.042389 8 H 0.002718 0.000355 -0.000019 -0.045012 0.003259 -0.000956 9 H -0.000038 -0.000005 0.000001 -0.042389 -0.000956 -0.001151 10 C 0.000134 -0.000001 -0.000001 -0.100187 -0.001200 0.004395 11 C 0.000005 0.000000 0.000000 0.000750 0.002718 -0.000038 12 H 0.000191 -0.000001 -0.000001 0.000431 0.000100 -0.000023 13 H 0.000000 0.000000 0.000000 -0.000052 -0.000019 0.000001 14 H 0.000000 0.000000 0.000000 0.000207 0.000355 -0.000005 15 C 0.523951 -0.054184 -0.050313 0.278371 -0.042345 -0.043628 16 H -0.039684 0.001942 -0.001248 -0.030615 -0.001140 0.001665 7 8 9 10 11 12 1 C 0.000750 0.002718 -0.000038 0.000134 0.000005 0.000191 2 H 0.000207 0.000355 -0.000005 -0.000001 0.000000 -0.000001 3 H -0.000052 -0.000019 0.000001 -0.000001 0.000000 -0.000001 4 C 0.244121 -0.045012 -0.042389 -0.100187 0.000750 0.000431 5 H -0.045012 0.003259 -0.000956 -0.001200 0.002718 0.000100 6 H -0.042389 -0.000956 -0.001151 0.004395 -0.000038 -0.000023 7 C 5.456798 0.384401 0.389011 0.278371 -0.090496 -0.030615 8 H 0.384401 0.493192 -0.021363 -0.042345 0.002709 -0.001140 9 H 0.389011 -0.021363 0.490734 -0.043628 -0.000614 0.001665 10 C 0.278371 -0.042345 -0.043628 5.314278 0.523951 0.399266 11 C -0.090496 0.002709 -0.000614 0.523951 5.227702 -0.039684 12 H -0.030615 -0.001140 0.001665 0.399266 -0.039684 0.437617 13 H 0.002491 -0.000053 0.000047 -0.050313 0.394367 -0.001248 14 H -0.001953 0.000056 0.001569 -0.054184 0.400076 0.001942 15 C -0.100187 -0.001200 0.004395 -0.003885 0.000134 0.001773 16 H 0.000431 0.000100 -0.000023 0.001773 0.000191 -0.000006 13 14 15 16 1 C 0.000000 0.000000 0.523951 -0.039684 2 H 0.000000 0.000000 -0.054184 0.001942 3 H 0.000000 0.000000 -0.050313 -0.001248 4 C -0.000052 0.000207 0.278371 -0.030615 5 H -0.000019 0.000355 -0.042345 -0.001140 6 H 0.000001 -0.000005 -0.043628 0.001665 7 C 0.002491 -0.001953 -0.100187 0.000431 8 H -0.000053 0.000056 -0.001200 0.000100 9 H 0.000047 0.001569 0.004395 -0.000023 10 C -0.050313 -0.054184 -0.003885 0.001773 11 C 0.394367 0.400076 0.000134 0.000191 12 H -0.001248 0.001942 0.001773 -0.000006 13 H 0.463304 -0.018973 -0.000001 -0.000001 14 H -0.018973 0.465065 -0.000001 -0.000001 15 C -0.000001 -0.000001 5.314278 0.399266 16 H -0.000001 -0.000001 0.399266 0.437617 Mulliken atomic charges: 1 1 C -0.421773 2 H 0.205848 3 H 0.210450 4 C -0.445877 5 H 0.225298 6 H 0.222745 7 C -0.445877 8 H 0.225298 9 H 0.222745 10 C -0.226425 11 C -0.421773 12 H 0.229734 13 H 0.210450 14 H 0.205848 15 C -0.226425 16 H 0.229734 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005475 4 C 0.002165 7 C 0.002165 10 C 0.003309 11 C -0.005475 15 C 0.003309 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= 0.0000 Z= 0.1270 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1194 YY= -40.4214 ZZ= -36.6455 XY= -2.5590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0573 YY= -1.3593 ZZ= 2.4166 XY= -2.5590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4727 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8993 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6206 XYZ= -2.2079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.5131 YYYY= -780.3225 ZZZZ= -156.7865 XXXY= 13.8231 XXXZ= 0.0000 YYYX= -20.0218 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.3513 XXZZ= -46.4675 YYZZ= -139.1000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.5166 N-N= 2.182057059454D+02 E-N=-9.745354827638D+02 KE= 2.311267437422D+02 Symmetry A KE= 1.166428974900D+02 Symmetry B KE= 1.144838462522D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019513615 0.047063481 0.019589502 2 1 -0.001424538 -0.005249947 -0.000697656 3 1 -0.002841934 -0.004456994 -0.002538872 4 6 -0.020757694 -0.005854239 0.015931301 5 1 0.007679824 0.005532432 0.002354265 6 1 0.005510838 -0.007142576 -0.004548790 7 6 -0.008914110 0.010598485 0.022960206 8 1 -0.004975708 -0.005964795 -0.005898612 9 1 0.003685298 0.005672199 -0.007504794 10 6 0.034571856 0.041267968 -0.006969317 11 6 -0.029491751 -0.045468070 -0.006510932 12 1 -0.001415376 -0.003992675 -0.000158184 13 1 0.003715584 0.004317306 0.001393759 14 1 0.001664601 0.005211563 0.000383000 15 6 -0.007520619 -0.045593210 -0.028487354 16 1 0.001000113 0.004059072 0.000702478 ------------------------------------------------------------------- Cartesian Forces: Max 0.047063481 RMS 0.016986433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043045361 RMS 0.008855681 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=-1.37767822D-02 EMin= 2.36824128D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884448 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 ClnCor: largest displacement from symmetrization is 7.46D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R2 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R3 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R4 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R5 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R6 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R7 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R8 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R9 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R10 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R11 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R12 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R13 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R14 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R15 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 A1 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A2 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A3 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A4 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A5 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A6 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A7 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A8 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A11 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A12 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A13 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A14 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A15 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A16 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A17 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A18 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A19 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A20 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A21 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A22 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A23 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A24 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 D1 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D2 -3.14159 0.00062 0.00000 0.01012 0.00993 -3.13166 D3 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D4 0.00000 0.00052 0.00000 0.00783 0.00765 0.00764 D5 3.14159 -0.00254 0.00000 -0.02207 -0.02188 3.11971 D6 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D7 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D8 1.04720 -0.00041 0.00000 0.00552 0.00574 1.05294 D9 -1.04720 0.00171 0.00000 0.03312 0.03335 -1.01384 D10 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D11 -1.04720 -0.00064 0.00000 -0.00304 -0.00316 -1.05036 D12 3.14159 0.00149 0.00000 0.02455 0.02445 -3.11714 D13 1.04720 0.00126 0.00000 0.01598 0.01555 1.06275 D14 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D15 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D16 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D17 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D18 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D19 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D20 1.57080 0.00120 0.00000 0.02746 0.02736 1.59815 D21 -1.57080 0.00193 0.00000 0.05535 0.05500 -1.51580 D22 -2.61799 0.00087 0.00000 0.02895 0.02920 -2.58880 D23 0.52360 0.00160 0.00000 0.05684 0.05683 0.58043 D24 -0.52360 -0.00154 0.00000 0.00198 0.00222 -0.52138 D25 2.61799 -0.00082 0.00000 0.02988 0.02986 2.64785 D26 3.14159 0.00125 0.00000 0.03573 0.03592 -3.10568 D27 0.00000 0.00134 0.00000 0.03802 0.03820 0.03820 D28 0.00000 0.00052 0.00000 0.00783 0.00765 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 0.157887 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 -1.734683 -3.346028 3.766518 2 1 0 -1.603927 -3.806460 2.805788 3 1 0 -2.334936 -3.862592 4.490266 4 6 0 -0.353733 -1.401326 3.033555 5 1 0 0.423300 -0.846350 3.544461 6 1 0 0.114563 -2.101021 2.351501 7 6 0 -1.231553 -0.390516 2.240528 8 1 0 -1.994996 -0.947664 1.711811 9 1 0 -0.625219 0.137356 1.514041 10 6 0 -1.881853 0.633399 3.159135 11 6 0 -1.330958 1.790881 3.447901 12 1 0 -2.822644 0.368593 3.601549 13 1 0 -1.799603 2.478352 4.125182 14 1 0 -0.394760 2.080717 3.010150 15 6 0 -1.174554 -2.190023 4.043180 16 1 0 -1.311438 -1.752906 5.013300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073358 0.000000 3 H 1.072825 1.837115 0.000000 4 C 2.495220 2.720208 3.479225 0.000000 5 H 3.309771 3.662995 4.195250 1.082960 0.000000 6 H 2.640459 2.463353 3.698309 1.083547 1.758599 7 C 3.364050 3.482363 4.281832 1.556019 2.155588 8 H 3.168869 3.085844 4.041309 2.155588 3.035956 9 H 4.294010 4.263820 5.270733 2.179488 2.487906 10 C 4.028202 4.462560 4.710746 2.547749 2.766200 11 C 5.162590 5.640660 5.835773 3.364050 3.168869 12 H 3.874182 4.421490 4.350932 3.090429 3.466338 13 H 5.835773 6.424791 6.373966 4.281832 4.041309 14 H 5.640660 6.013543 6.424791 3.482363 3.085844 15 C 1.314014 2.080474 2.084193 1.521556 2.146465 16 H 2.066794 3.029149 2.402475 2.227150 2.447171 6 7 8 9 10 6 H 0.000000 7 C 2.179488 0.000000 8 H 2.487906 1.082960 0.000000 9 H 2.501789 1.083547 1.758599 0.000000 10 C 3.480661 1.521556 2.146465 2.128737 0.000000 11 C 4.294010 2.495220 3.309771 2.640459 1.314014 12 H 4.035939 2.227150 2.447171 3.039710 1.072819 13 H 5.270733 3.479225 4.195250 3.698309 2.084193 14 H 4.263820 2.720208 3.662995 2.463353 2.080474 15 C 2.128737 2.547749 2.766200 3.480661 3.041960 16 H 3.039710 3.090429 3.466338 4.035939 3.075347 11 12 13 14 15 11 C 0.000000 12 H 2.066794 0.000000 13 H 1.072825 2.402475 0.000000 14 H 1.073358 3.029149 1.837115 0.000000 15 C 4.028202 3.075347 4.710746 4.462560 0.000000 16 H 3.874182 2.962693 4.350932 4.421490 1.072819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368245 2.188833 -0.429074 2 1 0 -1.972201 2.269603 0.454560 3 1 0 -1.708966 2.690036 -1.314319 4 6 0 0.248996 0.737089 0.796933 5 1 0 1.331861 0.728287 0.808187 6 1 0 -0.100473 1.246853 1.686924 7 6 0 -0.248996 -0.737089 0.796933 8 1 0 -1.331861 -0.728287 0.808187 9 1 0 0.100473 -1.246853 1.686924 10 6 0 0.248996 -1.500460 -0.421427 11 6 0 1.368245 -2.188833 -0.429074 12 1 0 -0.343310 -1.441016 -1.313941 13 1 0 1.708966 -2.690036 -1.314319 14 1 0 1.972201 -2.269603 0.454560 15 6 0 -0.248996 1.500460 -0.421427 16 1 0 0.343310 1.441016 -1.313941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107015 1.7992736 1.6988083 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.1138591383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.689754430 A.U. after 12 cycles Convg = 0.5438D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000070681 -0.000248719 0.001493915 2 1 -0.001547355 -0.002710456 -0.000239095 3 1 -0.000228987 -0.002099673 -0.001312619 4 6 -0.003193580 -0.000938574 0.005156622 5 1 0.001260368 -0.000487545 -0.000151372 6 1 0.000544296 0.001868719 -0.002373619 7 6 -0.003952184 0.002081115 0.004209493 8 1 -0.000140123 0.000308429 -0.001316958 9 1 0.001902643 -0.002259962 -0.000833640 10 6 0.003011931 -0.005005353 -0.002572306 11 6 -0.001417589 0.000464077 0.000271506 12 1 -0.000913184 -0.002377904 0.000702498 13 1 0.001560987 0.001886698 -0.000433264 14 1 0.000963740 0.002803770 0.001004052 15 6 0.002224932 0.004168027 -0.004291768 16 1 -0.000146577 0.002547350 0.000686555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156622 RMS 0.002188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005189769 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=-2.05230411D-03 EMin= 2.34384830D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221434 RMS(Int)= 0.00343378 Iteration 2 RMS(Cart)= 0.00611855 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 ClnCor: largest displacement from symmetrization is 5.83D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R2 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R3 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R4 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R5 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R6 2.94045 -0.00246 0.00099 -0.00699 -0.00600 2.93444 R7 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R8 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R9 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R10 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R11 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R12 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R13 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R14 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R15 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 A1 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A2 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A3 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A4 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A5 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A6 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A7 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A8 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A9 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A10 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A11 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A12 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A13 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A14 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A15 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A16 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A17 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A18 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A19 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A20 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A21 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A22 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A23 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A24 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 D1 0.03820 -0.00010 0.00125 -0.00570 -0.00449 0.03372 D2 -3.13166 0.00001 0.00032 0.00373 0.00408 -3.12758 D3 -3.10568 -0.00037 0.00117 -0.01527 -0.01413 -3.11980 D4 0.00764 -0.00026 0.00025 -0.00584 -0.00556 0.00209 D5 3.11971 -0.00055 -0.00071 0.00001 -0.00065 3.11906 D6 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D7 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D8 1.05294 0.00048 0.00019 0.01710 0.01729 1.07022 D9 -1.01384 0.00151 0.00109 0.03418 0.03523 -0.97861 D10 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D11 -1.05036 -0.00067 -0.00010 0.00163 0.00155 -1.04881 D12 -3.11714 0.00036 0.00080 0.01872 0.01949 -3.09765 D13 1.06275 -0.00079 0.00051 0.00325 0.00375 1.06650 D14 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D15 0.58043 0.00029 0.00185 0.13329 0.13514 0.71557 D16 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D17 2.64785 0.00127 0.00097 0.13916 0.14019 2.78803 D18 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D19 -1.51580 0.00009 0.00179 0.13332 0.13512 -1.38068 D20 1.59815 0.00024 0.00089 0.14289 0.14376 1.74191 D21 -1.51580 0.00009 0.00179 0.13332 0.13512 -1.38068 D22 -2.58880 0.00044 0.00095 0.14286 0.14377 -2.44503 D23 0.58043 0.00029 0.00185 0.13329 0.13514 0.71557 D24 -0.52138 0.00142 0.00007 0.14874 0.14882 -0.37257 D25 2.64785 0.00127 0.00097 0.13916 0.14019 2.78803 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 0.00373 0.00408 -3.12758 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.274122 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716633 -3.407428 3.770682 2 1 0 -1.504651 -3.934519 2.857614 3 1 0 -2.334489 -3.921062 4.482535 4 6 0 -0.382155 -1.425073 3.030074 5 1 0 0.413266 -0.911093 3.559557 6 1 0 0.072931 -2.105215 2.316823 7 6 0 -1.217755 -0.364431 2.263179 8 1 0 -1.999154 -0.880652 1.715317 9 1 0 -0.580313 0.141026 1.544428 10 6 0 -1.828391 0.650885 3.204614 11 6 0 -1.332672 1.849669 3.422325 12 1 0 -2.714164 0.335307 3.726656 13 1 0 -1.785521 2.534499 4.113871 14 1 0 -0.456259 2.202735 2.908809 15 6 0 -1.234536 -2.206466 4.006247 16 1 0 -1.456497 -1.713771 4.936138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 H 1.073453 1.824605 0.000000 4 C 2.501813 2.754462 3.485860 0.000000 5 H 3.288271 3.648592 4.178751 1.084998 0.000000 6 H 2.648019 2.475393 3.712584 1.085551 1.756741 7 C 3.432387 3.630591 4.338463 1.552841 2.153988 8 H 3.269394 3.297799 4.124808 2.153988 3.036761 9 H 4.340387 4.380516 5.311325 2.167735 2.480907 10 C 4.099126 4.609897 4.774089 2.536073 2.755138 11 C 5.282599 5.814233 5.952229 3.432387 3.269394 12 H 3.873638 4.522120 4.339607 3.003736 3.370794 13 H 5.952229 6.595852 6.489342 4.338463 4.124808 14 H 5.814233 6.226366 6.595852 3.630591 3.297799 15 C 1.315377 2.092483 2.092029 1.513289 2.143076 16 H 2.072301 3.042088 2.418421 2.206952 2.456680 6 7 8 9 10 6 H 0.000000 7 C 2.167735 0.000000 8 H 2.480907 1.084998 0.000000 9 H 2.463518 1.085551 1.756741 0.000000 10 C 3.463998 1.513289 2.143076 2.138662 0.000000 11 C 4.340387 2.501813 3.288271 2.648019 1.315377 12 H 3.963795 2.206952 2.456680 3.058298 1.075505 13 H 5.311325 3.485860 4.178751 3.712584 2.092029 14 H 4.380516 2.754462 3.648592 2.475393 2.092483 15 C 2.138662 2.536073 2.755138 3.463998 3.026506 16 H 3.058298 3.003736 3.370794 3.963795 2.954333 11 12 13 14 15 11 C 0.000000 12 H 2.072301 0.000000 13 H 1.073453 2.418421 0.000000 14 H 1.075386 3.042088 1.824605 0.000000 15 C 4.099126 2.954333 4.774089 4.609897 0.000000 16 H 3.873638 2.691337 4.339607 4.522120 1.075505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202464 2.633528 -0.414680 2 1 0 -0.139389 3.110061 0.486713 3 1 0 0.200113 3.238494 -1.301422 4 6 0 0.612514 0.477132 0.785687 5 1 0 1.512970 -0.128067 0.797299 6 1 0 0.598217 1.076739 1.690502 7 6 0 -0.612514 -0.477132 0.785687 8 1 0 -1.512970 0.128067 0.797299 9 1 0 -0.598217 -1.076739 1.690502 10 6 0 -0.612514 -1.383749 -0.425961 11 6 0 -0.202464 -2.633528 -0.414680 12 1 0 -0.960035 -0.942951 -1.343369 13 1 0 -0.200113 -3.238494 -1.301422 14 1 0 0.139389 -3.110061 0.486713 15 6 0 0.612514 1.383749 -0.425961 16 1 0 0.960035 0.942951 -1.343369 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481027 1.7488815 1.6396785 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 217.6079376832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691121915 A.U. after 13 cycles Convg = 0.2080D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000298409 -0.001787921 0.000065342 2 1 -0.000229151 0.000230086 0.000153752 3 1 -0.000149301 0.000106779 -0.000044742 4 6 0.000076800 -0.001359975 0.000743970 5 1 -0.000089682 -0.000749551 0.000075529 6 1 -0.000618657 0.000562356 0.000119503 7 6 -0.000573156 0.001439338 -0.000093385 8 1 0.000039504 0.000757574 -0.000009760 9 1 -0.000012062 -0.000461509 0.000707195 10 6 -0.000331521 -0.001663409 -0.001648877 11 6 0.000065086 0.001729801 -0.000541784 12 1 0.000392701 -0.000058479 0.000615097 13 1 0.000070768 -0.000094223 0.000147677 14 1 -0.000111623 -0.000175600 0.000292907 15 6 0.001859218 0.001419145 -0.000353510 16 1 -0.000687333 0.000105588 -0.000228915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859218 RMS 0.000743979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001516346 RMS 0.000498051 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=-4.61275885D-04 EMin= 2.08874530D-03 Quartic linear search produced a step of 0.36656. Iteration 1 RMS(Cart)= 0.09668590 RMS(Int)= 0.00335088 Iteration 2 RMS(Cart)= 0.00517174 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 ClnCor: largest displacement from symmetrization is 1.28D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R2 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R3 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R4 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R5 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R6 2.93444 0.00152 -0.00220 0.00905 0.00685 2.94129 R7 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R8 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R9 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R10 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R11 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R12 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R13 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R14 2.03219 -0.00029 0.00140 -0.00193 -0.00053 2.03166 R15 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 A1 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A2 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A3 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A4 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A5 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A6 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A7 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A8 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A9 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A10 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A11 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A12 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A13 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A14 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A15 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A16 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A17 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A18 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A19 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A20 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A21 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A22 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A23 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A24 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 D1 0.03372 -0.00015 -0.00165 -0.00348 -0.00514 0.02857 D2 -3.12758 -0.00022 0.00150 -0.01391 -0.01240 -3.13998 D3 -3.11980 0.00019 -0.00518 0.01586 0.01067 -3.10913 D4 0.00209 0.00012 -0.00204 0.00544 0.00341 0.00550 D5 3.11906 -0.00002 -0.00024 0.01729 0.01706 3.13612 D6 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D7 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D8 1.07022 0.00008 0.00634 0.01483 0.02115 1.09137 D9 -0.97861 0.00018 0.01291 0.01236 0.02524 -0.95337 D10 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D11 -1.04881 -0.00001 0.00057 0.01895 0.01953 -1.02928 D12 -3.09765 0.00009 0.00714 0.01648 0.02362 -3.07403 D13 1.06650 0.00000 0.00137 0.02060 0.02200 1.08850 D14 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D15 0.71557 0.00065 0.04954 0.09763 0.14717 0.86274 D16 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D17 2.78803 0.00029 0.05139 0.09062 0.14203 2.93006 D18 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D19 -1.38068 0.00024 0.04953 0.09119 0.14073 -1.23994 D20 1.74191 0.00016 0.05270 0.08103 0.13373 1.87564 D21 -1.38068 0.00024 0.04953 0.09119 0.14073 -1.23994 D22 -2.44503 0.00057 0.05270 0.08748 0.14016 -2.30487 D23 0.71557 0.00065 0.04954 0.09763 0.14717 0.86274 D24 -0.37257 0.00021 0.05455 0.08047 0.13502 -0.23755 D25 2.78803 0.00029 0.05139 0.09062 0.14203 2.93006 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 0.301834 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681080 -3.479569 3.768201 2 1 0 -1.375279 -4.031884 2.897977 3 1 0 -2.327160 -3.996725 4.452076 4 6 0 -0.415845 -1.447787 3.037571 5 1 0 0.389481 -0.976896 3.590981 6 1 0 0.026947 -2.113168 2.304277 7 6 0 -1.213140 -0.337068 2.293791 8 1 0 -2.015063 -0.808502 1.735921 9 1 0 -0.554935 0.152274 1.583983 10 6 0 -1.784468 0.686721 3.245253 11 6 0 -1.331528 1.915942 3.376707 12 1 0 -2.601130 0.350990 3.859845 13 1 0 -1.749586 2.603244 4.087621 14 1 0 -0.518539 2.289374 2.780508 15 6 0 -1.289447 -2.240544 3.980011 16 1 0 -1.616220 -1.721989 4.864146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075108 0.000000 3 H 1.073571 1.822782 0.000000 4 C 2.502554 2.759993 3.485833 0.000000 5 H 3.252998 3.595495 4.152227 1.084689 0.000000 6 H 2.632011 2.449529 3.701709 1.084674 1.754466 7 C 3.502594 3.747399 4.392302 1.556464 2.158813 8 H 3.372878 3.485669 4.199960 2.158813 3.041617 9 H 4.385121 4.461695 5.346113 2.166208 2.488973 10 C 4.200254 4.749028 4.866785 2.544087 2.759203 11 C 5.420977 5.967222 6.091579 3.502594 3.372878 12 H 3.940567 4.651611 4.396410 2.947406 3.283188 13 H 6.091579 6.751318 6.635210 4.392302 4.199960 14 H 5.967222 6.380134 6.751318 3.747399 3.485669 15 C 1.316594 2.094532 2.093768 1.509913 2.137042 16 H 2.072290 3.042941 2.418607 2.202831 2.489769 6 7 8 9 10 6 H 0.000000 7 C 2.166208 0.000000 8 H 2.488973 1.084689 0.000000 9 H 2.447373 1.084674 1.754466 0.000000 10 C 3.464973 1.509913 2.137042 2.134761 0.000000 11 C 4.385121 2.502554 3.252998 2.632011 1.316594 12 H 3.924112 2.202831 2.489769 3.066912 1.075814 13 H 5.346113 3.485833 4.152227 3.701709 2.093768 14 H 4.461695 2.759993 3.595495 2.449529 2.094532 15 C 2.134761 2.544087 2.759203 3.464973 3.058398 16 H 3.066912 2.947406 3.283188 3.924112 2.907061 11 12 13 14 15 11 C 0.000000 12 H 2.072290 0.000000 13 H 1.073571 2.418607 0.000000 14 H 1.075108 3.042941 1.822782 0.000000 15 C 4.200254 2.907061 4.866785 4.749028 0.000000 16 H 3.940567 2.505176 4.396410 4.651611 1.075814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341719 2.688862 -0.383682 2 1 0 0.121612 3.187748 0.542883 3 1 0 0.324516 3.301696 -1.264984 4 6 0 0.612131 0.480564 0.762213 5 1 0 1.516159 -0.118832 0.765032 6 1 0 0.597629 1.067824 1.674042 7 6 0 -0.612131 -0.480564 0.762213 8 1 0 -1.516159 0.118832 0.765032 9 1 0 -0.597629 -1.067824 1.674042 10 6 0 -0.612131 -1.401337 -0.434455 11 6 0 -0.341719 -2.688862 -0.383682 12 1 0 -0.828866 -0.939127 -1.381431 13 1 0 -0.324516 -3.301696 -1.264984 14 1 0 -0.121612 -3.187748 0.542883 15 6 0 0.612131 1.401337 -0.434455 16 1 0 0.828866 0.939127 -1.381431 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394156 1.6816790 1.5739829 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.7637307823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691480610 A.U. after 12 cycles Convg = 0.3434D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000289619 -0.000167663 -0.000215023 2 1 0.000204654 0.000379761 0.000069217 3 1 0.000449521 0.000168216 0.000448413 4 6 0.000076719 -0.000013999 -0.000008875 5 1 0.000245377 0.000283915 0.000018666 6 1 -0.000244850 0.000007103 -0.000034121 7 6 -0.000010680 0.000003440 -0.000077682 8 1 -0.000117429 -0.000304373 -0.000186370 9 1 0.000098134 0.000016355 0.000226426 10 6 0.000910362 -0.000030419 0.000684056 11 6 0.000303487 0.000165446 0.000196845 12 1 -0.000098453 0.000550375 -0.000149442 13 1 -0.000569890 -0.000148970 -0.000290642 14 1 -0.000165865 -0.000385963 -0.000120058 15 6 -0.000896790 0.000028248 -0.000701846 16 1 0.000105323 -0.000551474 0.000140437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910362 RMS 0.000330505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000774859 RMS 0.000316956 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=-2.45522814D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02706 -0.02706 Iteration 1 RMS(Cart)= 0.04708635 RMS(Int)= 0.00051503 Iteration 2 RMS(Cart)= 0.00117428 RMS(Int)= 0.00004797 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004797 ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R2 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R3 2.48800 -0.00052 0.00006 -0.00080 -0.00074 2.48726 R4 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R5 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R6 2.94129 -0.00041 0.00019 -0.00011 0.00007 2.94136 R7 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R8 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R9 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R10 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R11 2.48800 -0.00052 0.00006 -0.00080 -0.00074 2.48726 R12 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R13 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R14 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R15 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 A1 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A2 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A3 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A4 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A5 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A6 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A7 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A8 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A9 1.95688 0.00077 0.00024 0.00548 0.00572 1.96260 A10 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A11 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A12 1.95688 0.00077 0.00024 0.00548 0.00572 1.96260 A13 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A14 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A15 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A16 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A17 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A18 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A19 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A20 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A21 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A22 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A23 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A24 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 D1 0.02857 -0.00016 -0.00014 -0.01610 -0.01621 0.01236 D2 -3.13998 0.00028 -0.00034 0.01773 0.01736 -3.12262 D3 -3.10913 -0.00067 0.00029 -0.03278 -0.03246 3.14159 D4 0.00550 -0.00023 0.00009 0.00105 0.00112 0.00662 D5 3.13612 -0.00024 0.00046 0.02360 0.02406 -3.12301 D6 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D7 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D8 1.09137 -0.00010 0.00057 0.02584 0.02640 1.11778 D9 -0.95337 0.00003 0.00068 0.02807 0.02875 -0.92462 D10 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D11 -1.02928 0.00007 0.00053 0.03011 0.03064 -0.99864 D12 -3.07403 0.00021 0.00064 0.03234 0.03298 -3.04104 D13 1.08850 0.00038 0.00060 0.03662 0.03722 1.12572 D14 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D15 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D16 -0.23755 0.00027 0.00365 0.05067 0.05435 -0.18320 D17 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 D18 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D19 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D20 1.87564 0.00016 0.00362 0.04637 0.05000 1.92564 D21 -1.23994 -0.00026 0.00381 0.01380 0.01758 -1.22236 D22 -2.30487 0.00026 0.00379 0.05144 0.05526 -2.24960 D23 0.86274 -0.00016 0.00398 0.01887 0.02284 0.88558 D24 -0.23755 0.00027 0.00365 0.05067 0.05435 -0.18320 D25 2.93006 -0.00015 0.00384 0.01810 0.02193 2.95199 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 0.113856 0.001800 NO RMS Displacement 0.046396 0.001200 NO Predicted change in Energy=-7.806797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665164 -3.517884 3.753835 2 1 0 -1.320696 -4.061937 2.893330 3 1 0 -2.296687 -4.056975 4.434252 4 6 0 -0.437597 -1.453861 3.051657 5 1 0 0.365365 -0.996673 3.620594 6 1 0 0.008367 -2.106660 2.309437 7 6 0 -1.219996 -0.326420 2.317202 8 1 0 -2.034518 -0.781760 1.763416 9 1 0 -0.555589 0.148841 1.604033 10 6 0 -1.761470 0.713206 3.268326 11 6 0 -1.317649 1.949494 3.352020 12 1 0 -2.568208 0.395212 3.904701 13 1 0 -1.733791 2.656097 4.044802 14 1 0 -0.525389 2.311794 2.722590 15 6 0 -1.320813 -2.265692 3.967907 16 1 0 -1.673157 -1.762372 4.850766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074764 0.000000 3 H 1.073503 1.824013 0.000000 4 C 2.502033 2.758077 3.484823 0.000000 5 H 3.239955 3.573172 4.136909 1.085108 0.000000 6 H 2.622698 2.435251 3.692133 1.084398 1.754609 7 C 3.528107 3.781025 4.422467 1.556501 2.159037 8 H 3.403611 3.542006 4.234281 2.159037 3.042160 9 H 4.392913 4.469712 5.360080 2.162913 2.495372 10 C 4.259944 4.810083 4.939684 2.548680 2.751583 11 C 5.493128 6.028906 6.181215 3.528107 3.403611 12 H 4.018777 4.737650 4.491784 2.947246 3.259434 13 H 6.181215 6.828507 6.747879 4.422467 4.234281 14 H 6.028906 6.425427 6.828507 3.781025 3.542006 15 C 1.316203 2.093133 2.092487 1.509521 2.138746 16 H 2.070059 3.040359 2.414017 2.204219 2.501038 6 7 8 9 10 6 H 0.000000 7 C 2.162913 0.000000 8 H 2.495372 1.085108 0.000000 9 H 2.429595 1.084398 1.754609 0.000000 10 C 3.464598 1.509521 2.138746 2.131322 0.000000 11 C 4.392913 2.502033 3.239955 2.622698 1.316203 12 H 3.929754 2.204219 2.501038 3.066661 1.075601 13 H 5.360080 3.484823 4.136909 3.692133 2.092487 14 H 4.469712 2.758077 3.573172 2.435251 2.093133 15 C 2.131322 2.548680 2.751583 3.464598 3.091509 16 H 3.066661 2.947246 3.259434 3.929754 2.939456 11 12 13 14 15 11 C 0.000000 12 H 2.070059 0.000000 13 H 1.073503 2.414017 0.000000 14 H 1.074764 3.040359 1.824013 0.000000 15 C 4.259944 2.939456 4.939684 4.810083 0.000000 16 H 4.018777 2.520183 4.491784 4.737650 1.075601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411053 2.715630 -0.357713 2 1 0 0.236794 3.203975 0.583707 3 1 0 0.420091 3.347684 -1.225374 4 6 0 0.615350 0.476464 0.739814 5 1 0 1.515573 -0.129313 0.730240 6 1 0 0.608997 1.051121 1.659406 7 6 0 -0.615350 -0.476464 0.739814 8 1 0 -1.515573 0.129313 0.730240 9 1 0 -0.608997 -1.051121 1.659406 10 6 0 -0.615350 -1.417992 -0.440093 11 6 0 -0.411053 -2.715630 -0.357713 12 1 0 -0.803462 -0.970711 -1.400026 13 1 0 -0.420091 -3.347684 -1.225374 14 1 0 -0.236794 -3.203975 0.583707 15 6 0 0.615350 1.417992 -0.440093 16 1 0 0.803462 0.970711 -1.400026 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876834 1.6434246 1.5422256 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.2991166243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691502399 A.U. after 10 cycles Convg = 0.5891D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000215381 -0.000489240 0.000094777 2 1 -0.000162579 0.000133979 -0.000180698 3 1 -0.000276890 0.000240928 -0.000148510 4 6 -0.000805938 0.000352159 -0.000982321 5 1 -0.000060346 -0.000028705 0.000163921 6 1 0.000155317 -0.000162100 -0.000046174 7 6 0.001115977 -0.000401732 0.000575945 8 1 -0.000136924 0.000060246 0.000094646 9 1 0.000020919 0.000133921 -0.000184823 10 6 -0.001222547 -0.000027604 -0.000829689 11 6 -0.000091906 0.000469497 -0.000256617 12 1 0.000270621 -0.000126592 0.000502121 13 1 0.000188861 -0.000226853 0.000263892 14 1 0.000201101 -0.000140138 0.000130206 15 6 0.001127312 0.000042831 0.000954515 16 1 -0.000538360 0.000169401 -0.000151189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222547 RMS 0.000450743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000543318 RMS 0.000196503 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=-1.10470568D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45035 -0.03006 Iteration 1 RMS(Cart)= 0.01475061 RMS(Int)= 0.00005642 Iteration 2 RMS(Cart)= 0.00012999 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 ClnCor: largest displacement from symmetrization is 1.56D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R2 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R3 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R4 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R5 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R6 2.94136 -0.00050 0.00018 -0.00211 -0.00193 2.93943 R7 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R8 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R9 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R10 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R11 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R12 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R13 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R14 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R15 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 A1 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A2 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A3 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A4 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A5 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A6 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A7 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A8 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A9 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A10 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A11 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A12 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A13 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A14 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A15 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A16 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A17 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A18 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A19 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A20 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A21 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A22 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A23 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A24 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 D1 0.01236 0.00000 0.00666 -0.00205 0.00460 0.01696 D2 -3.12262 -0.00045 -0.00767 -0.00489 -0.01254 -3.13516 D3 3.14159 0.00054 0.01396 -0.00054 0.01340 -3.12819 D4 0.00662 0.00010 -0.00037 -0.00338 -0.00373 0.00288 D5 -3.12301 0.00018 -0.00960 0.00170 -0.00790 -3.13090 D6 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D7 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D8 1.11778 0.00008 -0.01046 0.00149 -0.00897 1.10881 D9 -0.92462 -0.00003 -0.01132 0.00128 -0.01005 -0.93467 D10 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D11 -0.99864 -0.00005 -0.01229 0.00166 -0.01064 -1.00928 D12 -3.04104 -0.00016 -0.01315 0.00144 -0.01171 -3.05276 D13 1.12572 -0.00028 -0.01498 0.00161 -0.01338 1.11234 D14 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D15 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D16 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D17 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 D18 1.92564 -0.00012 -0.01699 0.00074 -0.01627 1.90937 D19 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D20 1.92564 -0.00012 -0.01699 0.00074 -0.01627 1.90937 D21 -1.22236 0.00032 -0.00316 0.00347 0.00033 -1.22203 D22 -2.24960 -0.00024 -0.01901 0.00028 -0.01875 -2.26835 D23 0.88558 0.00020 -0.00518 0.00301 -0.00215 0.88343 D24 -0.18320 -0.00028 -0.01878 0.00048 -0.01831 -0.20151 D25 2.95199 0.00015 -0.00495 0.00321 -0.00172 2.95027 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 0.000197 0.000300 YES Maximum Displacement 0.038697 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669193 -3.505526 3.758756 2 1 0 -1.337560 -4.050852 2.893993 3 1 0 -2.306863 -4.036498 4.439717 4 6 0 -0.430636 -1.451535 3.046708 5 1 0 0.373064 -0.989088 3.610429 6 1 0 0.014180 -2.108914 2.307562 7 6 0 -1.217425 -0.330270 2.309657 8 1 0 -2.027775 -0.791653 1.754653 9 1 0 -0.555110 0.150089 1.597661 10 6 0 -1.769879 0.704465 3.260506 11 6 0 -1.322699 1.938587 3.358999 12 1 0 -2.576538 0.380665 3.894159 13 1 0 -1.738642 2.638022 4.059032 14 1 0 -0.522744 2.302983 2.740564 15 6 0 -1.310043 -2.257329 3.972631 16 1 0 -1.659131 -1.748736 4.853842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074791 0.000000 3 H 1.073435 1.824559 0.000000 4 C 2.501982 2.757223 3.484643 0.000000 5 H 3.244267 3.579653 4.142032 1.085160 0.000000 6 H 2.624925 2.437668 3.694442 1.084594 1.755069 7 C 3.519408 3.768105 4.411367 1.555480 2.157708 8 H 3.392655 3.520918 4.220956 2.157708 3.040874 9 H 4.390334 4.465491 5.354757 2.163430 2.492081 10 C 4.240567 4.788974 4.914837 2.547080 2.753683 11 C 5.469755 6.007481 6.151274 3.519408 3.392655 12 H 3.993005 4.708900 4.458889 2.946189 3.264487 13 H 6.151274 6.801413 6.709472 4.411367 4.220956 14 H 6.007481 6.407705 6.801413 3.768105 3.520918 15 C 1.316331 2.093070 2.092191 1.509965 2.138335 16 H 2.070175 3.040420 2.413485 2.205280 2.500591 6 7 8 9 10 6 H 0.000000 7 C 2.163430 0.000000 8 H 2.492081 1.085160 0.000000 9 H 2.435394 1.084594 1.755069 0.000000 10 C 3.464977 1.509965 2.138335 2.132616 0.000000 11 C 4.390334 2.501982 3.244267 2.624925 1.316331 12 H 3.927736 2.205280 2.500591 3.068100 1.075667 13 H 5.354757 3.484643 4.142032 3.694442 2.092191 14 H 4.465491 2.757223 3.579653 2.437668 2.093070 15 C 2.132616 2.547080 2.753683 3.464977 3.080713 16 H 3.068100 2.946189 3.264487 3.927736 2.927316 11 12 13 14 15 11 C 0.000000 12 H 2.070175 0.000000 13 H 1.073435 2.413485 0.000000 14 H 1.074791 3.040420 1.824559 0.000000 15 C 4.240567 2.927316 4.914837 4.788974 0.000000 16 H 3.993005 2.509378 4.458889 4.708900 1.075667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386053 2.707493 -0.365739 2 1 0 0.195256 3.197897 0.571425 3 1 0 0.384089 3.332676 -1.238324 4 6 0 0.613333 0.478229 0.747201 5 1 0 1.515280 -0.125123 0.741694 6 1 0 0.603759 1.057479 1.664110 7 6 0 -0.613333 -0.478229 0.747201 8 1 0 -1.515280 0.125123 0.741694 9 1 0 -0.603759 -1.057479 1.664110 10 6 0 -0.613333 -1.412983 -0.438644 11 6 0 -0.386053 -2.707493 -0.365739 12 1 0 -0.805987 -0.961577 -1.395815 13 1 0 -0.384089 -3.332676 -1.238324 14 1 0 -0.195256 -3.197897 0.571425 15 6 0 0.613333 1.412983 -0.438644 16 1 0 0.805987 0.961577 -1.395815 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406801 1.6560715 1.5525975 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4656551180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691529909 A.U. after 9 cycles Convg = 0.9404D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000033237 -0.000117307 -0.000046885 2 1 0.000043796 -0.000015213 0.000033688 3 1 -0.000026407 0.000020241 -0.000012463 4 6 -0.000149312 0.000123947 -0.000034176 5 1 0.000049986 -0.000065844 0.000042158 6 1 0.000019946 -0.000049895 0.000046082 7 6 0.000058674 -0.000109455 0.000152977 8 1 -0.000046155 0.000065232 -0.000047181 9 1 -0.000043621 0.000053681 -0.000015051 10 6 0.000019386 -0.000137996 -0.000045381 11 6 0.000067479 0.000111832 0.000002004 12 1 -0.000051864 -0.000000516 -0.000050864 13 1 0.000016706 -0.000018690 0.000025179 14 1 -0.000042285 0.000014971 -0.000035668 15 6 0.000054191 0.000126232 -0.000051059 16 1 0.000062716 -0.000001219 0.000036640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152977 RMS 0.000064812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000114960 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=-2.83962730D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118650 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 ClnCor: largest displacement from symmetrization is 8.38D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R2 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R3 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R4 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R5 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R6 2.93943 0.00000 0.00042 -0.00047 -0.00005 2.93938 R7 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R8 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R9 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R10 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R11 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R12 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R13 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R14 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R15 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 A1 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A2 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A3 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A4 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A5 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A6 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A7 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A8 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A9 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A10 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A11 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A12 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A13 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A14 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A15 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A16 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A17 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A18 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A19 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A20 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A21 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A22 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A23 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A24 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 D1 0.01696 0.00004 0.00041 0.00058 0.00099 0.01794 D2 -3.13516 0.00006 0.00082 0.00096 0.00178 -3.13338 D3 -3.12819 0.00002 0.00023 0.00039 0.00062 -3.12757 D4 0.00288 0.00004 0.00064 0.00077 0.00141 0.00429 D5 -3.13090 0.00002 -0.00032 -0.00124 -0.00156 -3.13246 D6 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D7 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D8 1.10881 -0.00001 -0.00027 -0.00144 -0.00171 1.10709 D9 -0.93467 -0.00003 -0.00022 -0.00164 -0.00187 -0.93653 D10 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D11 -1.00928 0.00001 -0.00032 -0.00130 -0.00162 -1.01090 D12 -3.05276 -0.00002 -0.00027 -0.00150 -0.00177 -3.05453 D13 1.11234 0.00000 -0.00032 -0.00136 -0.00168 1.11067 D14 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D15 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D16 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D17 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 D18 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D19 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D20 1.90937 0.00000 0.00020 0.00026 0.00046 1.90984 D21 -1.22203 -0.00002 -0.00020 -0.00010 -0.00030 -1.22233 D22 -2.26835 0.00006 0.00030 0.00066 0.00096 -2.26739 D23 0.88343 0.00004 -0.00010 0.00030 0.00019 0.88362 D24 -0.20151 -0.00003 0.00025 -0.00012 0.00013 -0.20139 D25 2.95027 -0.00005 -0.00016 -0.00048 -0.00064 2.94963 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 0.002727 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669549 -3.505108 3.759295 2 1 0 -1.337776 -4.051204 2.895080 3 1 0 -2.307613 -4.035315 4.440477 4 6 0 -0.430514 -1.451843 3.046083 5 1 0 0.374021 -0.990458 3.609554 6 1 0 0.013469 -2.109964 2.307080 7 6 0 -1.216825 -0.330077 2.309336 8 1 0 -2.027039 -0.790554 1.753308 9 1 0 -0.554334 0.151129 1.598058 10 6 0 -1.769945 0.703983 3.260322 11 6 0 -1.323167 1.938301 3.359540 12 1 0 -2.577254 0.379773 3.892960 13 1 0 -1.739303 2.637065 4.060121 14 1 0 -0.523683 2.303520 2.740990 15 6 0 -1.309793 -2.256876 3.972575 16 1 0 -1.657688 -1.747960 4.854087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824579 0.000000 4 C 2.501955 2.757282 3.484561 0.000000 5 H 3.243774 3.578951 4.141588 1.085197 0.000000 6 H 2.624482 2.437216 3.694020 1.084606 1.754917 7 C 3.519682 3.768887 4.411390 1.555454 2.158115 8 H 3.394199 3.522863 4.222330 2.158115 3.041496 9 H 4.391210 4.467175 5.355338 2.163706 2.492224 10 C 4.239753 4.788735 4.913532 2.547069 2.754938 11 C 5.469049 6.007505 6.149931 3.519682 3.394199 12 H 3.991754 4.708039 4.457071 2.946270 3.266172 13 H 6.149931 6.800845 6.707331 4.411390 4.222330 14 H 6.007505 6.408511 6.800845 3.768887 3.522863 15 C 1.316433 2.093178 2.092229 1.509833 2.137950 16 H 2.070334 3.040558 2.413601 2.205112 2.500103 6 7 8 9 10 6 H 0.000000 7 C 2.163706 0.000000 8 H 2.492224 1.085197 0.000000 9 H 2.436730 1.084606 1.754917 0.000000 10 C 3.465189 1.509833 2.137950 2.132248 0.000000 11 C 4.391210 2.501955 3.243774 2.624482 1.316433 12 H 3.927551 2.205112 2.500103 3.067745 1.075681 13 H 5.355338 3.484561 4.141588 3.694020 2.092229 14 H 4.467175 2.757282 3.578951 2.437216 2.093178 15 C 2.132248 2.547069 2.754938 3.465189 3.079891 16 H 3.067745 2.946270 3.266172 3.927551 2.926553 11 12 13 14 15 11 C 0.000000 12 H 2.070334 0.000000 13 H 1.073431 2.413601 0.000000 14 H 1.074785 3.040558 1.824579 0.000000 15 C 4.239753 2.926553 4.913532 4.788735 0.000000 16 H 3.991754 2.509306 4.457071 4.708039 1.075681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385070 2.707276 -0.366436 2 1 0 0.194653 3.198338 0.570454 3 1 0 0.382598 3.331770 -1.239508 4 6 0 0.612918 0.478739 0.747784 5 1 0 1.515735 -0.123384 0.743081 6 1 0 0.602683 1.058861 1.664150 7 6 0 -0.612918 -0.478739 0.747784 8 1 0 -1.515735 0.123384 0.743081 9 1 0 -0.602683 -1.058861 1.664150 10 6 0 -0.612918 -1.412715 -0.438506 11 6 0 -0.385070 -2.707276 -0.366436 12 1 0 -0.806800 -0.960848 -1.395228 13 1 0 -0.382598 -3.331770 -1.239508 14 1 0 -0.194653 -3.198338 0.570454 15 6 0 0.612918 1.412715 -0.438506 16 1 0 0.806800 0.960848 -1.395228 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344841 1.6565139 1.5528030 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4681115299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691530323 A.U. after 8 cycles Convg = 0.3340D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007282 0.000014616 0.000008192 2 1 -0.000010668 0.000010720 -0.000004522 3 1 0.000007983 -0.000000922 0.000008639 4 6 -0.000049524 0.000058865 -0.000032848 5 1 0.000014675 0.000008894 -0.000002366 6 1 0.000007885 0.000000816 -0.000003756 7 6 0.000037947 -0.000057014 0.000048023 8 1 -0.000002753 -0.000010800 -0.000013260 9 1 0.000001357 -0.000002294 -0.000008358 10 6 0.000014021 0.000039207 0.000003655 11 6 -0.000011505 -0.000013941 -0.000002658 12 1 0.000008502 0.000001855 0.000006773 13 1 -0.000010310 0.000001295 -0.000005588 14 1 0.000005962 -0.000009968 0.000010689 15 6 -0.000011862 -0.000039552 -0.000006485 16 1 -0.000008992 -0.000001776 -0.000006131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058865 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077711 RMS 0.000012712 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=-2.25469335D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92636 0.10428 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032433 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 6.32D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R2 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R3 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R4 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R5 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R6 2.93938 -0.00008 -0.00007 -0.00018 -0.00025 2.93913 R7 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R8 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R9 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R10 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R11 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R12 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R13 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R14 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R15 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 A1 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A2 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A3 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A4 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A5 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A6 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A7 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A8 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A9 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A10 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A11 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A12 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A13 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A14 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A15 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A16 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A17 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A18 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A19 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A20 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A21 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A22 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A23 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A24 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 D1 0.01794 -0.00001 -0.00020 -0.00016 -0.00035 0.01759 D2 -3.13338 -0.00001 -0.00019 -0.00015 -0.00033 -3.13371 D3 -3.12757 -0.00001 -0.00022 0.00000 -0.00021 -3.12778 D4 0.00429 -0.00001 -0.00021 0.00002 -0.00019 0.00410 D5 -3.13246 -0.00001 0.00024 -0.00005 0.00019 -3.13227 D6 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D7 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D8 1.10709 0.00000 0.00025 0.00006 0.00031 1.10740 D9 -0.93653 0.00001 0.00026 0.00017 0.00043 -0.93611 D10 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D11 -1.01090 0.00000 0.00027 0.00005 0.00032 -1.01058 D12 -3.05453 0.00001 0.00027 0.00016 0.00044 -3.05409 D13 1.11067 0.00001 0.00029 0.00015 0.00044 1.11111 D14 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D15 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D16 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D17 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 D18 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D19 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D20 1.90984 0.00000 -0.00002 -0.00008 -0.00010 1.90974 D21 -1.22233 0.00000 -0.00003 -0.00009 -0.00012 -1.22246 D22 -2.26739 0.00000 -0.00006 0.00008 0.00001 -2.26738 D23 0.88362 0.00000 -0.00007 0.00006 -0.00001 0.88361 D24 -0.20139 0.00000 0.00001 -0.00012 -0.00011 -0.20150 D25 2.94963 0.00000 0.00000 -0.00013 -0.00013 2.94950 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 0.000790 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-3.041263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5555 -DE/DX = -0.0001 ! ! R7 R(4,15) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0846 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5098 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0757 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0748 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0757 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2813 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8494 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.869 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.9558 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3062 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.8661 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.7723 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.4489 -DE/DX = 0.0 ! ! A9 A(7,4,15) 112.3823 -DE/DX = 0.0 ! ! A10 A(4,7,8) 108.3062 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7723 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.3823 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.9558 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.8661 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.4489 -DE/DX = 0.0 ! ! A16 A(7,10,11) 124.4233 -DE/DX = 0.0 ! ! A17 A(7,10,12) 116.0376 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.5369 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.869 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8494 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2813 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.4233 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.5369 -DE/DX = 0.0 ! ! A24 A(4,15,16) 116.0376 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.0282 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.5294 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.1965 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.2459 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -179.4769 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 63.4318 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -57.9202 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 63.4318 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -53.6595 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -175.0115 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -57.9202 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -175.0115 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 63.6366 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -129.9121 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 50.6278 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -11.5386 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 169.0013 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 109.4256 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -70.0345 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 109.4256 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -70.0345 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -129.9121 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 50.6278 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -11.5386 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 169.0013 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.1965 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 1.0282 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 0.2459 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.669549 -3.505108 3.759295 2 1 0 -1.337776 -4.051204 2.895080 3 1 0 -2.307613 -4.035315 4.440477 4 6 0 -0.430514 -1.451843 3.046083 5 1 0 0.374021 -0.990458 3.609554 6 1 0 0.013469 -2.109964 2.307080 7 6 0 -1.216825 -0.330077 2.309336 8 1 0 -2.027039 -0.790554 1.753308 9 1 0 -0.554334 0.151129 1.598058 10 6 0 -1.769945 0.703983 3.260322 11 6 0 -1.323167 1.938301 3.359540 12 1 0 -2.577254 0.379773 3.892960 13 1 0 -1.739303 2.637065 4.060121 14 1 0 -0.523683 2.303520 2.740990 15 6 0 -1.309793 -2.256876 3.972575 16 1 0 -1.657688 -1.747960 4.854087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824579 0.000000 4 C 2.501955 2.757282 3.484561 0.000000 5 H 3.243774 3.578951 4.141588 1.085197 0.000000 6 H 2.624482 2.437216 3.694020 1.084606 1.754917 7 C 3.519682 3.768887 4.411390 1.555454 2.158115 8 H 3.394199 3.522863 4.222330 2.158115 3.041496 9 H 4.391210 4.467175 5.355338 2.163706 2.492224 10 C 4.239753 4.788735 4.913532 2.547069 2.754938 11 C 5.469049 6.007505 6.149931 3.519682 3.394199 12 H 3.991754 4.708039 4.457071 2.946270 3.266172 13 H 6.149931 6.800845 6.707331 4.411390 4.222330 14 H 6.007505 6.408511 6.800845 3.768887 3.522863 15 C 1.316433 2.093178 2.092229 1.509833 2.137950 16 H 2.070334 3.040558 2.413601 2.205112 2.500103 6 7 8 9 10 6 H 0.000000 7 C 2.163706 0.000000 8 H 2.492224 1.085197 0.000000 9 H 2.436730 1.084606 1.754917 0.000000 10 C 3.465189 1.509833 2.137950 2.132248 0.000000 11 C 4.391210 2.501955 3.243774 2.624482 1.316433 12 H 3.927551 2.205112 2.500103 3.067745 1.075681 13 H 5.355338 3.484561 4.141588 3.694020 2.092229 14 H 4.467175 2.757282 3.578951 2.437216 2.093178 15 C 2.132248 2.547069 2.754938 3.465189 3.079891 16 H 3.067745 2.946270 3.266172 3.927551 2.926553 11 12 13 14 15 11 C 0.000000 12 H 2.070334 0.000000 13 H 1.073431 2.413601 0.000000 14 H 1.074785 3.040558 1.824579 0.000000 15 C 4.239753 2.926553 4.913532 4.788735 0.000000 16 H 3.991754 2.509306 4.457071 4.708039 1.075681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385070 2.707276 -0.366436 2 1 0 0.194653 3.198338 0.570454 3 1 0 0.382598 3.331770 -1.239508 4 6 0 0.612918 0.478739 0.747784 5 1 0 1.515735 -0.123384 0.743081 6 1 0 0.602683 1.058861 1.664150 7 6 0 -0.612918 -0.478739 0.747784 8 1 0 -1.515735 0.123384 0.743081 9 1 0 -0.602683 -1.058861 1.664150 10 6 0 -0.612918 -1.412715 -0.438506 11 6 0 -0.385070 -2.707276 -0.366436 12 1 0 -0.806800 -0.960848 -1.395228 13 1 0 -0.382598 -3.331770 -1.239508 14 1 0 -0.194653 -3.198338 0.570454 15 6 0 0.612918 1.412715 -0.438506 16 1 0 0.806800 0.960848 -1.395228 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344841 1.6565139 1.5528030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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 5.196560 0.399739 0.396480 -0.081041 0.001477 0.001129 2 H 0.399739 0.469890 -0.021695 -0.001878 0.000056 0.002309 3 H 0.396480 -0.021695 0.466168 0.002588 -0.000060 0.000060 4 C -0.081041 -0.001878 0.002588 5.452853 0.382221 0.391612 5 H 0.001477 0.000056 -0.000060 0.382221 0.503025 -0.022046 6 H 0.001129 0.002309 0.000060 0.391612 -0.022046 0.496387 7 C 0.000614 0.000052 -0.000067 0.249767 -0.048016 -0.039378 8 H 0.001359 0.000085 -0.000012 -0.048016 0.003400 -0.000591 9 H -0.000035 -0.000002 0.000001 -0.039378 -0.000591 -0.002235 10 C 0.000114 0.000000 0.000002 -0.089704 -0.000132 0.003775 11 C 0.000000 0.000000 0.000000 0.000614 0.001359 -0.000035 12 H 0.000110 0.000000 -0.000002 -0.000602 0.000242 -0.000032 13 H 0.000000 0.000000 0.000000 -0.000067 -0.000012 0.000001 14 H 0.000000 0.000000 0.000000 0.000052 0.000085 -0.000002 15 C 0.541315 -0.054862 -0.051304 0.269553 -0.046038 -0.050738 16 H -0.041772 0.002279 -0.001996 -0.038321 -0.000701 0.002159 7 8 9 10 11 12 1 C 0.000614 0.001359 -0.000035 0.000114 0.000000 0.000110 2 H 0.000052 0.000085 -0.000002 0.000000 0.000000 0.000000 3 H -0.000067 -0.000012 0.000001 0.000002 0.000000 -0.000002 4 C 0.249767 -0.048016 -0.039378 -0.089704 0.000614 -0.000602 5 H -0.048016 0.003400 -0.000591 -0.000132 0.001359 0.000242 6 H -0.039378 -0.000591 -0.002235 0.003775 -0.000035 -0.000032 7 C 5.452853 0.382221 0.391612 0.269553 -0.081041 -0.038321 8 H 0.382221 0.503025 -0.022046 -0.046038 0.001477 -0.000701 9 H 0.391612 -0.022046 0.496387 -0.050738 0.001129 0.002159 10 C 0.269553 -0.046038 -0.050738 5.292946 0.541315 0.398315 11 C -0.081041 0.001477 0.001129 0.541315 5.196560 -0.041772 12 H -0.038321 -0.000701 0.002159 0.398315 -0.041772 0.454042 13 H 0.002588 -0.000060 0.000060 -0.051304 0.396480 -0.001996 14 H -0.001878 0.000056 0.002309 -0.054862 0.399739 0.002279 15 C -0.089704 -0.000132 0.003775 0.000227 0.000114 0.001727 16 H -0.000602 0.000242 -0.000032 0.001727 0.000110 0.000276 13 14 15 16 1 C 0.000000 0.000000 0.541315 -0.041772 2 H 0.000000 0.000000 -0.054862 0.002279 3 H 0.000000 0.000000 -0.051304 -0.001996 4 C -0.000067 0.000052 0.269553 -0.038321 5 H -0.000012 0.000085 -0.046038 -0.000701 6 H 0.000001 -0.000002 -0.050738 0.002159 7 C 0.002588 -0.001878 -0.089704 -0.000602 8 H -0.000060 0.000056 -0.000132 0.000242 9 H 0.000060 0.002309 0.003775 -0.000032 10 C -0.051304 -0.054862 0.000227 0.001727 11 C 0.396480 0.399739 0.000114 0.000110 12 H -0.001996 0.002279 0.001727 0.000276 13 H 0.466168 -0.021695 0.000002 -0.000002 14 H -0.021695 0.469890 0.000000 0.000000 15 C 0.000002 0.000000 5.292946 0.398315 16 H -0.000002 0.000000 0.398315 0.454042 Mulliken atomic charges: 1 1 C -0.416049 2 H 0.204026 3 H 0.209838 4 C -0.450252 5 H 0.225733 6 H 0.217624 7 C -0.450252 8 H 0.225733 9 H 0.217624 10 C -0.215196 11 C -0.416049 12 H 0.224276 13 H 0.209838 14 H 0.204026 15 C -0.215196 16 H 0.224276 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 4 C -0.006896 7 C -0.006896 10 C 0.009080 11 C -0.002184 15 C 0.009080 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3062 YY= -38.0573 ZZ= -36.5657 XY= -1.4274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3298 YY= 0.9191 ZZ= 2.4107 XY= -1.4274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6810 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0964 XYZ= -1.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4488 YYYY= -798.0044 ZZZZ= -147.3272 XXXY= -97.8689 XXXZ= 0.0000 YYYX= -93.9595 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0152 XXZZ= -48.6099 YYZZ= -150.4595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2964 N-N= 2.164681115299D+02 E-N=-9.711231070328D+02 KE= 2.312813125099D+02 Symmetry A KE= 1.167036506833D+02 Symmetry B KE= 1.145776618266D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|CWJ10|04-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-1.6695491938,-3.50 51083148,3.7592951266|H,-1.3377759515,-4.0512044009,2.8950796974|H,-2. 3076130972,-4.0353147821,4.4404770572|C,-0.430514486,-1.4518427845,3.0 460827979|H,0.3740211856,-0.9904577723,3.6095539503|H,0.0134688501,-2. 1099642092,2.3070795651|C,-1.216824974,-0.3300773111,2.3093362948|H,-2 .0270393504,-0.7905543511,1.7533083497|H,-0.5543337396,0.1511291132,1. 5980581973|C,-1.7699452827,0.703983072,3.2603219526|C,-1.3231669861,1. 938301453,3.3595397656|H,-2.5772539555,0.3797732012,3.892960349|H,-1.7 393026988,2.6370646414,4.0601211961|H,-0.5236828391,2.3035199963,2.740 9904613|C,-1.3097930601,-2.2568758988,3.9725748633|H,-1.6576875521,-1. 7479597782,4.8540874717||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69 15303|RMSD=3.340e-009|RMSF=2.038e-005|Dipole=0.0304249,-0.0048647,-0.0 398786|Quadrupole=-0.5354401,0.3209754,0.2144647,1.0799527,-1.9076518, 1.0034174|PG=C02 [X(C6H10)]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:24:00 2013.