Entering Link 1 = C:\G09W\l1.exe PID= 4676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\APP_1_OPT_SL2010.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 0.30932 0.70514 0.20411 C -0.30932 -0.70514 0.20411 C -1.84516 -0.59197 0.20411 C -2.44623 0.47148 -0.38271 C 2.44623 -0.47148 -0.38271 C 1.84516 0.59197 0.20411 H -0.00931 1.23439 -0.66954 H 0.00931 -1.23439 -0.66954 H -2.43768 -1.35298 0.66743 H -3.51334 0.55011 -0.38271 H 3.51334 -0.55011 -0.38271 H 2.43768 1.35298 0.66743 H 1.85371 -1.23249 -0.84603 H -1.85371 1.23249 -0.84603 H 0.00931 -1.23439 1.07776 H -0.00931 1.23439 1.07776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,15) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,15) -180.0 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -180.0 estimate D2E/DX2 ! ! D9 D(16,1,2,15) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -150.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -90.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 90.0 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 150.0 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -30.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -150.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -90.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 90.0 estimate D2E/DX2 ! ! D20 D(15,2,3,4) 150.0 estimate D2E/DX2 ! ! D21 D(15,2,3,9) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 179.9999 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0001 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0001 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.9999 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.9999 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.0001 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.0001 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309322 0.705138 0.204111 2 6 0 -0.309322 -0.705138 0.204111 3 6 0 -1.845158 -0.591968 0.204111 4 6 0 -2.446233 0.471479 -0.382708 5 6 0 2.446233 -0.471479 -0.382708 6 6 0 1.845158 0.591968 0.204111 7 1 0 -0.009314 1.234388 -0.669541 8 1 0 0.009314 -1.234388 -0.669541 9 1 0 -2.437685 -1.352983 0.667435 10 1 0 -3.513340 0.550109 -0.382709 11 1 0 3.513340 -0.550109 -0.382709 12 1 0 2.437685 1.352983 0.667435 13 1 0 1.853706 -1.232492 -0.846033 14 1 0 -1.853706 1.232492 -0.846033 15 1 0 0.009314 -1.234388 1.077762 16 1 0 -0.009314 1.234388 1.077762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 2.827019 4.333003 4.982509 0.000000 6 C 1.540000 2.514809 3.875582 4.333003 1.355200 7 H 1.070000 2.148263 2.732978 2.569607 3.003658 8 H 2.148263 1.070000 2.148263 3.003658 2.569607 9 H 3.463607 2.272510 1.070000 2.105120 5.072721 10 H 3.870547 3.490808 2.105120 1.070000 6.046500 11 H 3.490808 3.870547 5.390697 6.046500 1.070000 12 H 2.272510 3.463607 4.726546 5.072721 2.105120 13 H 2.691159 2.461624 3.898034 4.648405 1.070000 14 H 2.461624 2.691159 2.105120 1.070000 4.648405 15 H 2.148263 1.070000 2.148263 3.327561 2.941697 16 H 1.070000 2.148263 2.732977 2.941697 3.327561 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 2.732978 2.468846 0.000000 9 H 4.726546 3.791962 2.790944 0.000000 10 H 5.390697 3.581719 3.959266 2.425200 0.000000 11 H 2.105120 3.959266 3.581719 6.096073 7.112293 12 H 1.070000 2.790944 3.791962 5.575973 6.096073 13 H 2.105120 3.096367 1.852819 4.552048 5.674286 14 H 3.898034 1.852819 3.096367 3.052261 1.853294 15 H 2.732977 3.024610 1.747303 2.483995 4.210285 16 H 2.148263 1.747303 3.024610 3.572092 3.857385 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 1.853294 3.052261 0.000000 14 H 5.674286 4.552048 4.452085 0.000000 15 H 3.857385 3.572092 2.665103 3.641061 0.000000 16 H 4.210285 2.483995 3.641061 2.665103 2.468846 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 -0.444560 0.628702 0.204111 2 6 0 0.444560 -0.628702 0.204111 3 6 0 -0.444560 -1.886107 0.204111 4 6 0 -1.665659 -1.852546 -0.382708 5 6 0 1.665659 1.852546 -0.382708 6 6 0 0.444560 1.886107 0.204111 7 1 0 -1.062324 0.628702 -0.669540 8 1 0 1.062324 -0.628702 -0.669540 9 1 0 -0.098204 -2.786256 0.667435 10 1 0 -2.283423 -2.726198 -0.382709 11 1 0 2.283423 2.726198 -0.382709 12 1 0 0.098204 2.786256 0.667435 13 1 0 2.012015 0.952397 -0.846033 14 1 0 -2.012015 -0.952397 -0.846033 15 1 0 1.062324 -0.628702 1.077762 16 1 0 -1.062324 0.628702 1.077762 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9951980 1.7869384 1.6271506 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 218.9520458924 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 (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (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) = -231.671968609 A.U. after 12 cycles Convg = 0.1878D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17750 -11.17738 -11.16556 -11.16537 -11.15837 Alpha occ. eigenvalues -- -11.15835 -1.10065 -1.03848 -0.95781 -0.88185 Alpha occ. eigenvalues -- -0.77014 -0.72862 -0.66416 -0.64709 -0.60278 Alpha occ. eigenvalues -- -0.57784 -0.56942 -0.51105 -0.49415 -0.48799 Alpha occ. eigenvalues -- -0.46666 -0.35725 -0.34747 Alpha virt. eigenvalues -- 0.17505 0.18660 0.29065 0.29211 0.29820 Alpha virt. eigenvalues -- 0.30003 0.34031 0.37005 0.38339 0.38962 Alpha virt. eigenvalues -- 0.40280 0.43055 0.43580 0.50637 0.53791 Alpha virt. eigenvalues -- 0.55763 0.60701 0.88437 0.93019 0.93698 Alpha virt. eigenvalues -- 0.94519 0.98891 1.00109 1.01299 1.07519 Alpha virt. eigenvalues -- 1.08667 1.09761 1.10442 1.10631 1.13049 Alpha virt. eigenvalues -- 1.17331 1.20362 1.31578 1.33096 1.34461 Alpha virt. eigenvalues -- 1.39204 1.39837 1.40356 1.42149 1.44864 Alpha virt. eigenvalues -- 1.46681 1.53444 1.58379 1.62910 1.69471 Alpha virt. eigenvalues -- 1.74813 1.82172 2.03923 2.04766 2.17492 Alpha virt. eigenvalues -- 2.61649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451520 0.257158 -0.076738 -0.016528 -0.084961 0.272433 2 C 0.257158 5.451520 0.272433 -0.084961 -0.016528 -0.076738 3 C -0.076738 0.272433 5.282745 0.531305 0.000246 0.004973 4 C -0.016528 -0.084961 0.531305 5.246664 -0.000010 0.000246 5 C -0.084961 -0.016528 0.000246 -0.000010 5.246664 0.531305 6 C 0.272433 -0.076738 0.004973 0.000246 0.531305 5.282745 7 H 0.384611 -0.045229 -0.000966 -0.003505 -0.000213 -0.045347 8 H -0.045229 0.384611 -0.045347 -0.000213 -0.003505 -0.000966 9 H 0.002027 -0.031042 0.402437 -0.039855 0.000000 -0.000033 10 H 0.000226 0.002471 -0.049030 0.394629 0.000000 -0.000001 11 H 0.002471 0.000226 -0.000001 0.000000 0.394629 -0.049030 12 H -0.031042 0.002027 -0.000033 0.000000 -0.039855 0.402437 13 H -0.002133 -0.001359 0.000103 -0.000016 0.399551 -0.053997 14 H -0.001359 -0.002133 -0.053997 0.399551 -0.000016 0.000103 15 H -0.042489 0.386766 -0.042538 0.002652 0.001983 -0.000906 16 H 0.386766 -0.042489 -0.000906 0.001983 0.002652 -0.042538 7 8 9 10 11 12 1 C 0.384611 -0.045229 0.002027 0.000226 0.002471 -0.031042 2 C -0.045229 0.384611 -0.031042 0.002471 0.000226 0.002027 3 C -0.000966 -0.045347 0.402437 -0.049030 -0.000001 -0.000033 4 C -0.003505 -0.000213 -0.039855 0.394629 0.000000 0.000000 5 C -0.000213 -0.003505 0.000000 0.000000 0.394629 -0.039855 6 C -0.045347 -0.000966 -0.000033 -0.000001 -0.049030 0.402437 7 H 0.494590 -0.002150 -0.000006 0.000039 -0.000066 0.000680 8 H -0.002150 0.494590 0.000680 -0.000066 0.000039 -0.000006 9 H -0.000006 0.000680 0.442343 -0.001478 0.000000 0.000000 10 H 0.000039 -0.000066 -0.001478 0.459988 0.000000 0.000000 11 H -0.000066 0.000039 0.000000 0.000000 0.459988 -0.001478 12 H 0.000680 -0.000006 0.000000 0.000000 -0.001478 0.442343 13 H 0.000163 0.002492 0.000002 0.000000 -0.018642 0.001870 14 H 0.002492 0.000163 0.001870 -0.018642 0.000000 0.000002 15 H 0.003167 -0.024752 -0.001620 -0.000039 -0.000048 0.000010 16 H -0.024752 0.003167 0.000010 -0.000048 -0.000039 -0.001620 13 14 15 16 1 C -0.002133 -0.001359 -0.042489 0.386766 2 C -0.001359 -0.002133 0.386766 -0.042489 3 C 0.000103 -0.053997 -0.042538 -0.000906 4 C -0.000016 0.399551 0.002652 0.001983 5 C 0.399551 -0.000016 0.001983 0.002652 6 C -0.053997 0.000103 -0.000906 -0.042538 7 H 0.000163 0.002492 0.003167 -0.024752 8 H 0.002492 0.000163 -0.024752 0.003167 9 H 0.000002 0.001870 -0.001620 0.000010 10 H 0.000000 -0.018642 -0.000039 -0.000048 11 H -0.018642 0.000000 -0.000048 -0.000039 12 H 0.001870 0.000002 0.000010 -0.001620 13 H 0.462206 0.000000 -0.000305 0.000047 14 H 0.000000 0.462206 0.000047 -0.000305 15 H -0.000305 0.000047 0.489891 -0.002055 16 H 0.000047 -0.000305 -0.002055 0.489891 Mulliken atomic charges: 1 1 C -0.456734 2 C -0.456734 3 C -0.224686 4 C -0.431943 5 C -0.431943 6 C -0.224686 7 H 0.236491 8 H 0.236491 9 H 0.224666 10 H 0.211952 11 H 0.211952 12 H 0.224666 13 H 0.210018 14 H 0.210018 15 H 0.230236 16 H 0.230236 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009993 2 C 0.009993 3 C -0.000020 4 C -0.009973 5 C -0.009973 6 C -0.000020 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.8896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1826 Tot= 0.1826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3601 YY= -37.8196 ZZ= -40.7464 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6152 YY= 1.1558 ZZ= -1.7710 XY= -0.6100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6684 XYY= 0.0000 XXY= 0.0000 XXZ= -4.8982 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.3179 XYZ= -2.2598 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9199 YYYY= -610.6903 ZZZZ= -82.2162 XXXY= -138.2757 XXXZ= 0.0000 YYYX= -130.8967 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.2657 XXZZ= -71.2574 YYZZ= -132.2550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -56.8683 N-N= 2.189520458924D+02 E-N=-9.760017055103D+02 KE= 2.311655575103D+02 Symmetry A KE= 1.168622539355D+02 Symmetry B KE= 1.143033035748D+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 0.031499185 -0.013653189 0.005457902 2 6 -0.031499185 0.013653189 0.005457902 3 6 -0.005692777 0.043286746 -0.027506546 4 6 0.013389276 -0.044018891 0.023872726 5 6 -0.013389276 0.044018891 0.023872726 6 6 0.005692777 -0.043286746 -0.027506546 7 1 0.002147358 0.006807093 -0.004480725 8 1 -0.002147358 -0.006807093 -0.004480725 9 1 0.000866692 -0.003565090 0.001136996 10 1 -0.001683020 0.003956864 -0.002827580 11 1 0.001683020 -0.003956864 -0.002827580 12 1 -0.000866692 0.003565090 0.001136996 13 1 0.009865121 -0.002196884 -0.001364877 14 1 -0.009865121 0.002196884 -0.001364877 15 1 0.004941579 -0.005547836 0.005712104 16 1 -0.004941579 0.005547836 0.005712104 ------------------------------------------------------------------- Cartesian Forces: Max 0.044018891 RMS 0.016909191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039051782 RMS 0.012891540 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=-3.93561455D-02 EMin= 2.36823249D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.18159772 RMS(Int)= 0.00691763 Iteration 2 RMS(Cart)= 0.01110560 RMS(Int)= 0.00062213 Iteration 3 RMS(Cart)= 0.00007645 RMS(Int)= 0.00062096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062096 ClnCor: largest displacement from symmetrization is 8.55D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00984 0.00000 0.02486 0.02486 2.93503 R2 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R3 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R4 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R5 2.91018 0.00311 0.00000 0.00786 0.00786 2.91804 R6 2.02201 0.00639 0.00000 0.01272 0.01272 2.03472 R7 2.02201 0.00888 0.00000 0.01768 0.01768 2.03969 R8 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R9 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 R10 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 R11 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 R12 2.56096 -0.03905 0.00000 -0.05532 -0.05532 2.50564 R13 2.02201 0.00197 0.00000 0.00392 0.00392 2.02593 R14 2.02201 -0.00331 0.00000 -0.00659 -0.00659 2.01542 R15 2.02201 0.00255 0.00000 0.00507 0.00507 2.02708 A1 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A2 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A3 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A4 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A5 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A6 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A7 1.91063 0.03236 0.00000 0.11018 0.10976 2.02039 A8 1.91063 -0.00357 0.00000 0.00790 0.00736 1.91799 A9 1.91063 -0.01051 0.00000 -0.03588 -0.03520 1.87544 A10 1.91063 -0.01172 0.00000 -0.03315 -0.03555 1.87508 A11 1.91063 -0.00945 0.00000 -0.03205 -0.03178 1.87885 A12 1.91063 0.00288 0.00000 -0.01702 -0.01807 1.89256 A13 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A14 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A15 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 A16 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A17 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A18 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 A19 2.09440 -0.00013 0.00000 -0.00052 -0.00054 2.09386 A20 2.09440 0.00981 0.00000 0.04032 0.04030 2.13470 A21 2.09440 -0.00968 0.00000 -0.03980 -0.03981 2.05458 A22 2.09440 0.03788 0.00000 0.11971 0.11966 2.21406 A23 2.09440 -0.02174 0.00000 -0.07138 -0.07143 2.02297 A24 2.09440 -0.01614 0.00000 -0.04833 -0.04839 2.04601 D1 3.14159 -0.00257 0.00000 -0.04827 -0.04979 3.09180 D2 -1.04720 0.00071 0.00000 -0.01656 -0.01668 -1.06388 D3 1.04720 -0.00438 0.00000 -0.05453 -0.05516 0.99204 D4 -1.04720 0.00071 0.00000 -0.01656 -0.01668 -1.06388 D5 1.04720 0.00398 0.00000 0.01516 0.01643 1.06362 D6 -3.14159 -0.00110 0.00000 -0.02281 -0.02205 3.11954 D7 1.04720 -0.00438 0.00000 -0.05453 -0.05516 0.99204 D8 -3.14159 -0.00110 0.00000 -0.02281 -0.02205 3.11954 D9 -1.04720 -0.00619 0.00000 -0.06078 -0.06052 -1.10772 D10 0.52360 0.00355 0.00000 0.03858 0.03832 0.56192 D11 -2.61799 0.00231 0.00000 0.01885 0.01868 -2.59932 D12 -1.57080 -0.00472 0.00000 -0.01827 -0.01750 -1.58830 D13 1.57080 -0.00596 0.00000 -0.03801 -0.03714 1.53365 D14 2.61799 0.00471 0.00000 0.04249 0.04184 2.65983 D15 -0.52360 0.00347 0.00000 0.02275 0.02219 -0.50141 D16 0.52360 0.00355 0.00000 0.03858 0.03832 0.56192 D17 -2.61799 0.00231 0.00000 0.01885 0.01868 -2.59932 D18 -1.57080 -0.00472 0.00000 -0.01827 -0.01750 -1.58830 D19 1.57080 -0.00596 0.00000 -0.03801 -0.03714 1.53365 D20 2.61799 0.00471 0.00000 0.04249 0.04184 2.65983 D21 -0.52360 0.00347 0.00000 0.02275 0.02219 -0.50141 D22 3.14159 -0.00109 0.00000 -0.01570 -0.01577 3.12583 D23 0.00000 -0.00023 0.00000 -0.00500 -0.00507 -0.00506 D24 0.00000 0.00015 0.00000 0.00404 0.00411 0.00410 D25 -3.14159 0.00101 0.00000 0.01474 0.01481 -3.12679 D26 3.14159 -0.00109 0.00000 -0.01570 -0.01577 3.12583 D27 0.00000 0.00015 0.00000 0.00404 0.00411 0.00410 D28 0.00000 -0.00023 0.00000 -0.00500 -0.00507 -0.00506 D29 -3.14159 0.00101 0.00000 0.01474 0.01481 -3.12679 Item Value Threshold Converged? Maximum Force 0.039052 0.000450 NO RMS Force 0.012892 0.000300 NO Maximum Displacement 0.662588 0.001800 NO RMS Displacement 0.183542 0.001200 NO Predicted change in Energy=-2.132181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405688 0.662184 0.157165 2 6 0 -0.405688 -0.662184 0.157165 3 6 0 -1.941756 -0.508136 0.191785 4 6 0 -2.655087 0.471797 -0.345774 5 6 0 2.655087 -0.471797 -0.345774 6 6 0 1.941756 0.508136 0.191785 7 1 0 0.159287 1.242804 -0.715483 8 1 0 -0.159287 -1.242804 -0.715483 9 1 0 -2.480069 -1.290118 0.691161 10 1 0 -3.724222 0.461303 -0.267126 11 1 0 3.724222 -0.461303 -0.267126 12 1 0 2.480069 1.290118 0.691161 13 1 0 2.204333 -1.282448 -0.872190 14 1 0 -2.204333 1.282448 -0.872190 15 1 0 -0.113021 -1.221168 1.032889 16 1 0 0.113021 1.221168 1.032889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553153 0.000000 3 C 2.623232 1.544161 0.000000 4 C 3.107659 2.568785 1.325926 0.000000 5 C 2.568785 3.107659 4.628310 5.393359 0.000000 6 C 1.544161 2.623232 4.014284 4.628310 1.325926 7 H 1.076729 2.170182 2.881546 2.941401 3.050501 8 H 2.170182 1.076729 2.130743 3.050501 2.941401 9 H 3.524803 2.232153 1.072685 2.051880 5.302331 10 H 4.156505 3.529152 2.080288 1.072075 6.447670 11 H 3.529152 4.156505 5.684725 6.447670 1.072075 12 H 2.232153 3.524803 4.799545 5.302331 2.051880 13 H 2.841881 2.873414 4.349903 5.193116 1.066513 14 H 2.873414 2.841881 2.099330 1.066513 5.193116 15 H 2.140787 1.079357 2.135449 3.350961 3.181933 16 H 1.079357 2.140787 2.814260 3.181933 3.350961 6 7 8 9 10 6 C 0.000000 7 H 2.130743 0.000000 8 H 2.881546 2.505939 0.000000 9 H 4.799545 3.919253 2.714206 0.000000 10 H 5.684725 3.986654 3.976652 2.352384 0.000000 11 H 2.080288 3.976652 3.986654 6.332335 7.505366 12 H 1.072685 2.714206 3.919253 5.591117 6.332335 13 H 2.099330 3.253255 2.369141 4.938395 6.209229 14 H 4.349903 2.369141 3.253255 3.022945 1.830423 15 H 2.814260 3.033499 1.749118 2.392581 4.190647 16 H 2.135449 1.749118 3.033499 3.625942 4.122120 11 12 13 14 15 11 H 0.000000 12 H 2.352384 0.000000 13 H 1.830423 3.022945 0.000000 14 H 6.209229 4.938395 5.100493 0.000000 15 H 4.122120 3.625942 3.000536 3.777699 0.000000 16 H 4.190647 2.392581 3.777699 3.000536 2.452775 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 -0.411610 0.658520 0.162021 2 6 0 0.411610 -0.658520 0.162021 3 6 0 -0.411610 -1.964484 0.196642 4 6 0 -1.606868 -2.165653 -0.340918 5 6 0 1.606868 2.165653 -0.340918 6 6 0 0.411610 1.964484 0.196642 7 1 0 -1.041171 0.697062 -0.710626 8 1 0 1.041171 -0.697062 -0.710626 9 1 0 0.048038 -2.795146 0.696017 10 1 0 -2.074499 -3.127153 -0.262270 11 1 0 2.074499 3.127153 -0.262270 12 1 0 -0.048038 2.795146 0.696017 13 1 0 2.131241 1.400559 -0.867334 14 1 0 -2.131241 -1.400559 -0.867334 15 1 0 1.042451 -0.646004 1.037746 16 1 0 -1.042451 0.646004 1.037746 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1234248 1.5596476 1.4475213 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 214.1325896570 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (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) = -231.683970598 A.U. after 12 cycles Convg = 0.2913D-08 -V/T = 2.0023 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 0.007943364 -0.005432212 0.003475953 2 6 -0.007943364 0.005432212 0.003475953 3 6 0.004678164 0.014702124 -0.006204547 4 6 0.009177741 -0.013917037 0.007408515 5 6 -0.009177741 0.013917037 0.007408515 6 6 -0.004678164 -0.014702124 -0.006204547 7 1 -0.003150543 0.004942914 -0.003560224 8 1 0.003150543 -0.004942914 -0.003560224 9 1 0.002674394 -0.003981352 0.001871087 10 1 -0.000979959 0.002415254 -0.001613108 11 1 0.000979959 -0.002415254 -0.001613108 12 1 -0.002674394 0.003981352 0.001871087 13 1 -0.000336078 -0.004973260 -0.001975759 14 1 0.000336078 0.004973260 -0.001975759 15 1 0.002013061 -0.004112445 0.000598084 16 1 -0.002013061 0.004112445 0.000598084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014702124 RMS 0.005940782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015396447 RMS 0.004755165 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.20D-02 DEPred=-2.13D-02 R= 5.63D-01 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0233D+00 Trust test= 5.63D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00244 0.01229 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03678 Eigenvalues --- 0.03741 0.05249 0.05333 0.09687 0.09714 Eigenvalues --- 0.13067 0.13120 0.15333 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16106 0.21422 0.22000 Eigenvalues --- 0.22080 0.25894 0.28474 0.28519 0.36039 Eigenvalues --- 0.36831 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43258 Eigenvalues --- 0.51120 0.53930 RFO step: Lambda=-4.52112986D-03 EMin= 2.36619252D-03 Quartic linear search produced a step of -0.14132. Iteration 1 RMS(Cart)= 0.07713889 RMS(Int)= 0.00241786 Iteration 2 RMS(Cart)= 0.00298907 RMS(Int)= 0.00007043 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00007037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007037 ClnCor: largest displacement from symmetrization is 5.10D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93503 -0.00733 -0.00351 -0.01393 -0.01744 2.91760 R2 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R3 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R4 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R5 2.91804 -0.01540 -0.00111 -0.04317 -0.04428 2.87376 R6 2.03472 0.00627 -0.00180 0.01838 0.01659 2.05131 R7 2.03969 0.00316 -0.00250 0.01289 0.01039 2.05008 R8 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R9 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 R10 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 R11 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 R12 2.50564 -0.01096 0.00782 -0.03553 -0.02772 2.47792 R13 2.02593 0.00084 -0.00055 0.00316 0.00261 2.02854 R14 2.01542 0.00490 0.00093 0.00904 0.00997 2.02539 R15 2.02708 0.00243 -0.00072 0.00717 0.00646 2.03354 A1 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A2 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A3 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A4 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A5 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A6 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A7 2.02039 -0.01210 -0.01551 -0.01283 -0.02824 1.99215 A8 1.91799 0.00249 -0.00104 0.00087 -0.00016 1.91783 A9 1.87544 0.00458 0.00497 0.01486 0.01989 1.89532 A10 1.87508 0.00469 0.00502 0.00229 0.00751 1.88259 A11 1.87885 0.00382 0.00449 0.01229 0.01690 1.89575 A12 1.89256 -0.00326 0.00255 -0.01837 -0.01570 1.87686 A13 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A14 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A15 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 A16 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A17 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A18 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 A19 2.09386 0.00264 0.00008 0.01368 0.01371 2.10757 A20 2.13470 0.00068 -0.00570 0.01527 0.00954 2.14423 A21 2.05458 -0.00332 0.00563 -0.02881 -0.02322 2.03136 A22 2.21406 -0.00342 -0.01691 0.02344 0.00653 2.22058 A23 2.02297 -0.00290 0.01009 -0.03905 -0.02896 1.99400 A24 2.04601 0.00631 0.00684 0.01572 0.02255 2.06856 D1 3.09180 0.00065 0.00704 0.04039 0.04750 3.13930 D2 -1.06388 0.00007 0.00236 0.03480 0.03714 -1.02674 D3 0.99204 0.00017 0.00779 0.02186 0.02971 1.02175 D4 -1.06388 0.00007 0.00236 0.03480 0.03714 -1.02674 D5 1.06362 -0.00051 -0.00232 0.02921 0.02679 1.09041 D6 3.11954 -0.00042 0.00312 0.01627 0.01935 3.13890 D7 0.99204 0.00017 0.00779 0.02186 0.02971 1.02175 D8 3.11954 -0.00042 0.00312 0.01627 0.01935 3.13890 D9 -1.10772 -0.00032 0.00855 0.00333 0.01191 -1.09580 D10 0.56192 -0.00133 -0.00542 -0.08859 -0.09390 0.46803 D11 -2.59932 -0.00124 -0.00264 -0.08122 -0.08386 -2.68318 D12 -1.58830 0.00009 0.00247 -0.08266 -0.08022 -1.66851 D13 1.53365 0.00019 0.00525 -0.07528 -0.07018 1.46347 D14 2.65983 -0.00046 -0.00591 -0.06867 -0.07449 2.58534 D15 -0.50141 -0.00037 -0.00314 -0.06130 -0.06445 -0.56586 D16 0.56192 -0.00133 -0.00542 -0.08859 -0.09390 0.46803 D17 -2.59932 -0.00124 -0.00264 -0.08122 -0.08386 -2.68318 D18 -1.58830 0.00009 0.00247 -0.08266 -0.08022 -1.66851 D19 1.53365 0.00019 0.00525 -0.07528 -0.07018 1.46347 D20 2.65983 -0.00046 -0.00591 -0.06867 -0.07449 2.58534 D21 -0.50141 -0.00037 -0.00314 -0.06130 -0.06445 -0.56586 D22 3.12583 -0.00016 0.00223 -0.00126 0.00105 3.12688 D23 -0.00506 -0.00079 0.00072 -0.01789 -0.01709 -0.02215 D24 0.00410 -0.00016 -0.00058 -0.00818 -0.00885 -0.00475 D25 -3.12679 -0.00079 -0.00209 -0.02481 -0.02699 3.12941 D26 3.12583 -0.00016 0.00223 -0.00126 0.00105 3.12688 D27 0.00410 -0.00016 -0.00058 -0.00818 -0.00885 -0.00475 D28 -0.00506 -0.00079 0.00072 -0.01789 -0.01709 -0.02215 D29 -3.12679 -0.00079 -0.00209 -0.02481 -0.02699 3.12941 Item Value Threshold Converged? Maximum Force 0.015396 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.228313 0.001800 NO RMS Displacement 0.077217 0.001200 NO Predicted change in Energy=-2.540870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383620 0.669897 0.153457 2 6 0 -0.383620 -0.669897 0.153457 3 6 0 -1.896944 -0.520023 0.155049 4 6 0 -2.595054 0.485662 -0.314677 5 6 0 2.595054 -0.485662 -0.314677 6 6 0 1.896944 0.520023 0.155049 7 1 0 0.107699 1.253344 -0.719344 8 1 0 -0.107699 -1.253344 -0.719344 9 1 0 -2.423017 -1.352294 0.589290 10 1 0 -3.667595 0.477197 -0.271147 11 1 0 3.667595 -0.477197 -0.271147 12 1 0 2.423017 1.352294 0.589290 13 1 0 2.142863 -1.353738 -0.751372 14 1 0 -2.142863 1.353738 -0.751372 15 1 0 -0.090734 -1.236242 1.031172 16 1 0 0.090734 1.236242 1.031172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543925 0.000000 3 C 2.572331 1.520729 0.000000 4 C 3.020860 2.538683 1.311260 0.000000 5 C 2.538683 3.020860 4.516622 5.280218 0.000000 6 C 1.520729 2.572331 3.933864 4.516622 1.311260 7 H 1.085506 2.168417 2.815668 2.838656 3.061835 8 H 2.168417 1.085506 2.122197 3.061835 2.838656 9 H 3.486606 2.194256 1.076101 2.055441 5.171968 10 H 4.077960 3.504369 2.076365 1.073457 6.336384 11 H 3.504369 4.077960 5.581001 6.336384 1.073457 12 H 2.194256 3.486606 4.728235 5.171968 2.055441 13 H 2.829974 2.769381 4.223355 5.101172 1.071790 14 H 2.769381 2.829974 2.095961 1.071790 5.101172 15 H 2.151456 1.084856 2.131422 3.323836 3.096473 16 H 1.084856 2.151456 2.793372 3.096473 3.323836 6 7 8 9 10 6 C 0.000000 7 H 2.122197 0.000000 8 H 2.815668 2.515925 0.000000 9 H 4.728235 3.860880 2.661393 0.000000 10 H 5.581001 3.880222 3.983530 2.374103 0.000000 11 H 2.076365 3.983530 3.880222 6.213027 7.397018 12 H 1.076101 2.661393 3.860880 5.549671 6.213027 13 H 2.095961 3.307536 2.253028 4.758639 6.111003 14 H 4.223355 2.253028 3.307536 3.032898 1.823114 15 H 2.793372 3.049872 1.750682 2.376609 4.174427 16 H 2.131422 1.750682 3.049872 3.635206 4.049348 11 12 13 14 15 11 H 0.000000 12 H 2.374103 0.000000 13 H 1.823114 3.032898 0.000000 14 H 6.111003 4.758639 5.069307 0.000000 15 H 4.049348 3.635206 2.860110 3.754556 0.000000 16 H 4.174427 2.376609 3.754556 2.860110 2.479135 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 -0.416458 0.649992 0.160345 2 6 0 0.416458 -0.649992 0.160345 3 6 0 -0.416458 -1.922338 0.161937 4 6 0 -1.631008 -2.076051 -0.307789 5 6 0 1.631008 2.076051 -0.307789 6 6 0 0.416458 1.922338 0.161937 7 1 0 -1.061364 0.675261 -0.712456 8 1 0 1.061364 -0.675261 -0.712456 9 1 0 0.078060 -2.773737 0.596179 10 1 0 -2.119643 -3.030855 -0.264259 11 1 0 2.119643 3.030855 -0.264259 12 1 0 -0.078060 2.773737 0.596179 13 1 0 2.191445 1.273591 -0.744484 14 1 0 -2.191445 -1.273591 -0.744484 15 1 0 1.054049 -0.652309 1.038061 16 1 0 -1.054049 0.652309 1.038061 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0661467 1.6383100 1.5006813 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 216.6145920076 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (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) = -231.686642446 A.U. after 11 cycles Convg = 0.3465D-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 0.002764220 -0.003728998 -0.000427482 2 6 -0.002764220 0.003728998 -0.000427482 3 6 0.005045685 -0.006222693 0.004232048 4 6 -0.003019493 0.004683434 -0.000926989 5 6 0.003019493 -0.004683434 -0.000926989 6 6 -0.005045685 0.006222693 0.004232048 7 1 -0.000930802 0.000869045 0.000567647 8 1 0.000930802 -0.000869045 0.000567647 9 1 -0.000311500 -0.000976985 -0.000999985 10 1 -0.000069868 0.000963586 -0.000655071 11 1 0.000069868 -0.000963586 -0.000655071 12 1 0.000311500 0.000976985 -0.000999985 13 1 0.000327385 -0.000762297 -0.000648363 14 1 -0.000327385 0.000762297 -0.000648363 15 1 0.000815768 -0.000197224 -0.001141806 16 1 -0.000815768 0.000197224 -0.001141806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222693 RMS 0.002451241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007533752 RMS 0.001480838 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-03 DEPred=-2.54D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4496D-01 Trust test= 1.05D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00244 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02715 0.03802 Eigenvalues --- 0.03832 0.05247 0.05275 0.09471 0.09524 Eigenvalues --- 0.12903 0.12924 0.15232 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16249 0.22000 0.22008 Eigenvalues --- 0.22835 0.26170 0.28519 0.28612 0.34828 Eigenvalues --- 0.36960 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.38149 Eigenvalues --- 0.53930 0.65386 RFO step: Lambda=-1.58002705D-03 EMin= 2.09264246D-03 Quartic linear search produced a step of 0.06515. Iteration 1 RMS(Cart)= 0.15093644 RMS(Int)= 0.00775947 Iteration 2 RMS(Cart)= 0.01168210 RMS(Int)= 0.00005362 Iteration 3 RMS(Cart)= 0.00005935 RMS(Int)= 0.00002197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 ClnCor: largest displacement from symmetrization is 2.54D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91760 -0.00177 -0.00114 -0.00704 -0.00817 2.90942 R2 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R3 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R4 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R5 2.87376 -0.00139 -0.00288 -0.00930 -0.01219 2.86158 R6 2.05131 0.00025 0.00108 0.00296 0.00404 2.05535 R7 2.05008 -0.00060 0.00068 0.00023 0.00090 2.05098 R8 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R9 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 R10 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 R11 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 R12 2.47792 0.00753 -0.00181 0.00869 0.00688 2.48480 R13 2.02854 0.00004 0.00017 0.00053 0.00070 2.02924 R14 2.02539 0.00074 0.00065 0.00280 0.00345 2.02884 R15 2.03354 0.00050 0.00042 0.00224 0.00266 2.03619 A1 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A2 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A3 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A4 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A5 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A6 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A7 1.99215 -0.00002 -0.00184 0.00432 0.00246 1.99461 A8 1.91783 -0.00053 -0.00001 -0.00366 -0.00370 1.91412 A9 1.89532 0.00025 0.00130 0.00171 0.00298 1.89831 A10 1.88259 0.00080 0.00049 0.00833 0.00882 1.89140 A11 1.89575 0.00013 0.00110 0.00374 0.00483 1.90058 A12 1.87686 -0.00068 -0.00102 -0.01571 -0.01674 1.86012 A13 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A14 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A15 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 A16 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A17 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A18 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 A19 2.10757 0.00109 0.00089 0.00815 0.00902 2.11660 A20 2.14423 0.00016 0.00062 0.00381 0.00442 2.14865 A21 2.03136 -0.00125 -0.00151 -0.01189 -0.01342 2.01794 A22 2.22058 -0.00172 0.00043 -0.00210 -0.00173 2.21885 A23 1.99400 0.00087 -0.00189 -0.00225 -0.00419 1.98982 A24 2.06856 0.00085 0.00147 0.00419 0.00560 2.07416 D1 3.13930 -0.00050 0.00309 -0.09043 -0.08733 3.05197 D2 -1.02674 0.00014 0.00242 -0.07934 -0.07692 -1.10366 D3 1.02175 -0.00084 0.00194 -0.09934 -0.09740 0.92434 D4 -1.02674 0.00014 0.00242 -0.07934 -0.07692 -1.10366 D5 1.09041 0.00077 0.00175 -0.06825 -0.06651 1.02390 D6 3.13890 -0.00020 0.00126 -0.08825 -0.08699 3.05190 D7 1.02175 -0.00084 0.00194 -0.09934 -0.09740 0.92434 D8 3.13890 -0.00020 0.00126 -0.08825 -0.08699 3.05190 D9 -1.09580 -0.00118 0.00078 -0.10826 -0.10747 -1.20328 D10 0.46803 -0.00061 -0.00612 -0.13022 -0.13635 0.33168 D11 -2.68318 -0.00088 -0.00546 -0.15053 -0.15597 -2.83915 D12 -1.66851 -0.00052 -0.00523 -0.13453 -0.13978 -1.80829 D13 1.46347 -0.00078 -0.00457 -0.15483 -0.15940 1.30407 D14 2.58534 -0.00021 -0.00485 -0.12243 -0.12729 2.45805 D15 -0.56586 -0.00047 -0.00420 -0.14274 -0.14691 -0.71277 D16 0.46803 -0.00061 -0.00612 -0.13022 -0.13635 0.33168 D17 -2.68318 -0.00088 -0.00546 -0.15053 -0.15597 -2.83915 D18 -1.66851 -0.00052 -0.00523 -0.13453 -0.13978 -1.80829 D19 1.46347 -0.00078 -0.00457 -0.15483 -0.15940 1.30407 D20 2.58534 -0.00021 -0.00485 -0.12243 -0.12729 2.45805 D21 -0.56586 -0.00047 -0.00420 -0.14274 -0.14691 -0.71277 D22 3.12688 -0.00028 0.00007 -0.01654 -0.01649 3.11038 D23 -0.02215 0.00009 -0.00111 -0.00442 -0.00556 -0.02771 D24 -0.00475 -0.00001 -0.00058 0.00457 0.00401 -0.00073 D25 3.12941 0.00036 -0.00176 0.01669 0.01495 -3.13882 D26 3.12688 -0.00028 0.00007 -0.01654 -0.01649 3.11038 D27 -0.00475 -0.00001 -0.00058 0.00457 0.00401 -0.00073 D28 -0.02215 0.00009 -0.00111 -0.00442 -0.00556 -0.02771 D29 3.12941 0.00036 -0.00176 0.01669 0.01495 -3.13882 Item Value Threshold Converged? Maximum Force 0.007534 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.520690 0.001800 NO RMS Displacement 0.151647 0.001200 NO Predicted change in Energy=-1.065069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376311 0.671552 0.054823 2 6 0 -0.376311 -0.671552 0.054823 3 6 0 -1.883663 -0.540735 0.116658 4 6 0 -2.600665 0.522548 -0.173689 5 6 0 2.600665 -0.522548 -0.173689 6 6 0 1.883663 0.540735 0.116658 7 1 0 0.117606 1.236210 -0.838038 8 1 0 -0.117606 -1.236210 -0.838038 9 1 0 -2.390534 -1.445155 0.410132 10 1 0 -3.673136 0.502351 -0.123645 11 1 0 3.673136 -0.502351 -0.123645 12 1 0 2.390534 1.445155 0.410132 13 1 0 2.167561 -1.457312 -0.475835 14 1 0 -2.167561 1.457312 -0.475835 15 1 0 -0.039577 -1.260460 0.902022 16 1 0 0.039577 1.260460 0.902022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539601 0.000000 3 C 2.565336 1.514280 0.000000 4 C 2.989450 2.534925 1.314901 0.000000 5 C 2.534925 2.989450 4.493755 5.305287 0.000000 6 C 1.514280 2.565336 3.919479 4.493755 1.314901 7 H 1.087643 2.163495 2.841488 2.887849 3.114510 8 H 2.163495 1.087643 2.124638 3.114510 2.887849 9 H 3.501732 2.186732 1.077507 2.063215 5.109219 10 H 4.056908 3.504133 2.085183 1.073827 6.357162 11 H 3.504133 4.056908 5.562125 6.357162 1.073827 12 H 2.186732 3.501732 4.722144 5.109219 2.063215 13 H 2.832356 2.714830 4.195662 5.171762 1.073619 14 H 2.714830 2.832356 2.103292 1.073619 5.171762 15 H 2.150205 1.085334 2.129661 3.300825 2.944919 16 H 1.085334 2.150205 2.749537 2.944919 3.300825 6 7 8 9 10 6 C 0.000000 7 H 2.124638 0.000000 8 H 2.841488 2.483583 0.000000 9 H 4.722144 3.877939 2.601497 0.000000 10 H 5.562125 3.926656 4.021784 2.392230 0.000000 11 H 2.085183 4.021784 3.926656 6.159699 7.414657 12 H 1.077507 2.601497 3.877939 5.586815 6.159699 13 H 2.103292 3.404199 2.324235 4.643416 6.170742 14 H 4.195662 2.324235 3.404199 3.042856 1.817346 15 H 2.749537 3.047274 1.741978 2.408955 4.166803 16 H 2.129661 1.741978 3.047274 3.669843 3.925680 11 12 13 14 15 11 H 0.000000 12 H 2.392230 0.000000 13 H 1.817346 3.042856 0.000000 14 H 6.170742 4.643416 5.223822 0.000000 15 H 3.925680 3.669843 2.609349 3.716597 0.000000 16 H 4.166803 2.408955 3.716597 2.609349 2.522163 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 -0.413904 0.649058 0.060849 2 6 0 0.413904 -0.649058 0.060849 3 6 0 -0.413904 -1.915532 0.122684 4 6 0 -1.689821 -2.044755 -0.167662 5 6 0 1.689821 2.044755 -0.167662 6 6 0 0.413904 1.915532 0.122684 7 1 0 -1.033783 0.687996 -0.832011 8 1 0 1.033783 -0.687996 -0.832011 9 1 0 0.143493 -2.789720 0.416158 10 1 0 -2.178982 -2.999387 -0.117618 11 1 0 2.178982 2.999387 -0.117618 12 1 0 -0.143493 2.789720 0.416158 13 1 0 2.308827 1.221229 -0.469808 14 1 0 -2.308827 -1.221229 -0.469808 15 1 0 1.092037 -0.630698 0.908049 16 1 0 -1.092037 0.630698 0.908049 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3340030 1.6614108 1.4918089 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 216.9971913984 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (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) = -231.687885318 A.U. after 12 cycles Convg = 0.2997D-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 -0.000644809 -0.001943241 0.000086307 2 6 0.000644809 0.001943241 0.000086307 3 6 0.000419854 -0.004274596 -0.000732332 4 6 -0.001371981 0.002913054 -0.000148220 5 6 0.001371981 -0.002913054 -0.000148220 6 6 -0.000419854 0.004274596 -0.000732332 7 1 0.000432740 -0.000196463 0.000373676 8 1 -0.000432740 0.000196463 0.000373676 9 1 -0.000458882 0.000635983 -0.000674982 10 1 0.000261249 -0.000288683 0.000523761 11 1 -0.000261249 0.000288683 0.000523761 12 1 0.000458882 -0.000635983 -0.000674982 13 1 -0.000344331 0.000735716 0.000245093 14 1 0.000344331 -0.000735716 0.000245093 15 1 -0.000303492 0.000497343 0.000326697 16 1 0.000303492 -0.000497343 0.000326697 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274596 RMS 0.001234951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001808111 RMS 0.000653882 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.24D-03 DEPred=-1.07D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.69D-01 DXNew= 1.4270D+00 1.7075D+00 Trust test= 1.17D+00 RLast= 5.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00237 0.00313 0.01266 0.01441 Eigenvalues --- 0.02681 0.02681 0.02700 0.02796 0.03750 Eigenvalues --- 0.03800 0.05234 0.05643 0.09512 0.09654 Eigenvalues --- 0.12938 0.12961 0.15958 0.15996 0.16000 Eigenvalues --- 0.16000 0.16166 0.16667 0.21973 0.22001 Eigenvalues --- 0.22716 0.26267 0.28519 0.28583 0.35089 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37343 0.39794 Eigenvalues --- 0.53930 0.62368 RFO step: Lambda=-1.00482870D-03 EMin= 9.03109045D-04 Quartic linear search produced a step of 0.55484. Iteration 1 RMS(Cart)= 0.16568099 RMS(Int)= 0.01871459 Iteration 2 RMS(Cart)= 0.03506917 RMS(Int)= 0.00050739 Iteration 3 RMS(Cart)= 0.00080601 RMS(Int)= 0.00004835 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004835 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90942 -0.00034 -0.00453 -0.00249 -0.00702 2.90240 R2 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R3 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R4 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R5 2.86158 0.00062 -0.00676 -0.00281 -0.00957 2.85200 R6 2.05535 -0.00051 0.00224 0.00137 0.00361 2.05896 R7 2.05098 -0.00011 0.00050 0.00210 0.00260 2.05359 R8 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R9 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 R10 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 R11 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 R12 2.48480 0.00181 0.00382 -0.00191 0.00191 2.48671 R13 2.02924 -0.00023 0.00039 -0.00016 0.00023 2.02947 R14 2.02884 -0.00057 0.00192 -0.00096 0.00095 2.02980 R15 2.03619 -0.00050 0.00147 -0.00039 0.00108 2.03728 A1 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A2 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A3 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A4 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A5 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A6 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A7 1.99461 0.00154 0.00137 0.01364 0.01494 2.00955 A8 1.91412 -0.00061 -0.00206 -0.00577 -0.00782 1.90631 A9 1.89831 -0.00015 0.00165 0.00317 0.00471 1.90302 A10 1.89140 -0.00066 0.00489 -0.00855 -0.00362 1.88778 A11 1.90058 -0.00060 0.00268 -0.00164 0.00090 1.90148 A12 1.86012 0.00040 -0.00929 -0.00184 -0.01113 1.84898 A13 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A14 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A15 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 A16 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A17 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A18 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 A19 2.11660 -0.00016 0.00501 0.00103 0.00601 2.12260 A20 2.14865 -0.00055 0.00245 0.00008 0.00250 2.15115 A21 2.01794 0.00072 -0.00745 -0.00106 -0.00854 2.00940 A22 2.21885 -0.00105 -0.00096 0.00328 0.00221 2.22106 A23 1.98982 0.00130 -0.00232 0.00061 -0.00181 1.98801 A24 2.07416 -0.00024 0.00311 -0.00306 -0.00006 2.07410 D1 3.05197 0.00030 -0.04846 0.04490 -0.00348 3.04849 D2 -1.10366 0.00007 -0.04268 0.03899 -0.00366 -1.10732 D3 0.92434 0.00014 -0.05404 0.03538 -0.01864 0.90570 D4 -1.10366 0.00007 -0.04268 0.03899 -0.00366 -1.10732 D5 1.02390 -0.00016 -0.03690 0.03309 -0.00385 1.02005 D6 3.05190 -0.00010 -0.04827 0.02948 -0.01883 3.03307 D7 0.92434 0.00014 -0.05404 0.03538 -0.01864 0.90570 D8 3.05190 -0.00010 -0.04827 0.02948 -0.01883 3.03307 D9 -1.20328 -0.00003 -0.05963 0.02587 -0.03381 -1.23709 D10 0.33168 -0.00092 -0.07565 -0.17178 -0.24745 0.08423 D11 -2.83915 -0.00055 -0.08654 -0.13777 -0.22431 -3.06346 D12 -1.80829 -0.00070 -0.07756 -0.16724 -0.24481 -2.05311 D13 1.30407 -0.00032 -0.08844 -0.13324 -0.22168 1.08239 D14 2.45805 -0.00050 -0.07063 -0.15960 -0.23021 2.22784 D15 -0.71277 -0.00013 -0.08151 -0.12559 -0.20708 -0.91985 D16 0.33168 -0.00092 -0.07565 -0.17178 -0.24745 0.08423 D17 -2.83915 -0.00055 -0.08654 -0.13777 -0.22431 -3.06346 D18 -1.80829 -0.00070 -0.07756 -0.16724 -0.24481 -2.05311 D19 1.30407 -0.00032 -0.08844 -0.13324 -0.22168 1.08239 D20 2.45805 -0.00050 -0.07063 -0.15960 -0.23021 2.22784 D21 -0.71277 -0.00013 -0.08151 -0.12559 -0.20708 -0.91985 D22 3.11038 0.00058 -0.00915 0.03342 0.02426 3.13464 D23 -0.02771 0.00018 -0.00308 0.01463 0.01153 -0.01618 D24 -0.00073 0.00016 0.00223 -0.00210 0.00013 -0.00060 D25 -3.13882 -0.00024 0.00830 -0.02090 -0.01259 3.13178 D26 3.11038 0.00058 -0.00915 0.03342 0.02426 3.13464 D27 -0.00073 0.00016 0.00223 -0.00210 0.00013 -0.00060 D28 -0.02771 0.00018 -0.00308 0.01463 0.01153 -0.01618 D29 -3.13882 -0.00024 0.00830 -0.02090 -0.01259 3.13178 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.751188 0.001800 NO RMS Displacement 0.193545 0.001200 NO Predicted change in Energy=-1.161805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376088 0.669547 -0.042327 2 6 0 -0.376088 -0.669547 -0.042327 3 6 0 -1.879990 -0.560152 0.021250 4 6 0 -2.600841 0.540235 -0.012575 5 6 0 2.600841 -0.540235 -0.012575 6 6 0 1.879990 0.560152 0.021250 7 1 0 0.113869 1.228296 -0.940197 8 1 0 -0.113869 -1.228296 -0.940197 9 1 0 -2.384271 -1.509997 0.097075 10 1 0 -3.673460 0.512233 0.032894 11 1 0 3.673460 -0.512233 0.032894 12 1 0 2.384271 1.509997 0.097075 13 1 0 2.172571 -1.523090 -0.078324 14 1 0 -2.172571 1.523090 -0.078324 15 1 0 -0.030308 -1.270280 0.794631 16 1 0 0.030308 1.270280 0.794631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535885 0.000000 3 C 2.570231 1.509215 0.000000 4 C 2.979885 2.532583 1.315910 0.000000 5 C 2.532583 2.979885 4.481002 5.312711 0.000000 6 C 1.509215 2.570231 3.923331 4.481002 1.315910 7 H 1.089555 2.155931 2.845768 2.950179 3.189548 8 H 2.155931 1.089555 2.118958 3.189548 2.950179 9 H 3.519862 2.181419 1.078080 2.064552 5.079744 10 H 4.053301 3.503558 2.089660 1.073948 6.362122 11 H 3.503558 4.053301 5.553668 6.362122 1.073948 12 H 2.181419 3.519862 4.740800 5.079744 2.064552 13 H 2.834837 2.688028 4.166583 5.200682 1.074124 14 H 2.688028 2.834837 2.106042 1.074124 5.200682 15 H 2.151415 1.086712 2.126904 3.246102 2.847366 16 H 1.086712 2.151415 2.756417 2.847366 3.246102 6 7 8 9 10 6 C 0.000000 7 H 2.118958 0.000000 8 H 2.845768 2.467126 0.000000 9 H 4.740800 3.849011 2.511975 0.000000 10 H 5.553668 3.975363 4.080078 2.399071 0.000000 11 H 2.089660 4.080078 3.975363 6.139687 7.418002 12 H 1.078080 2.511975 3.849011 5.644410 6.139687 13 H 2.106042 3.542768 2.461206 4.560236 6.191202 14 H 4.166583 2.461206 3.542768 3.045521 1.812972 15 H 2.756417 3.045209 1.737346 2.466817 4.126760 16 H 2.126904 1.737346 3.045209 3.747896 3.856524 11 12 13 14 15 11 H 0.000000 12 H 2.399071 0.000000 13 H 1.812972 3.045521 0.000000 14 H 6.191202 4.560236 5.306550 0.000000 15 H 3.856524 3.747896 2.382990 3.626880 0.000000 16 H 4.126760 2.466817 3.626880 2.382990 2.541284 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 -0.695067 0.326522 -0.029465 2 6 0 0.695067 -0.326522 -0.029465 3 6 0 0.695067 -1.834397 0.034112 4 6 0 -0.350122 -2.633181 0.000287 5 6 0 0.350122 2.633181 0.000287 6 6 0 -0.695067 1.834397 0.034112 7 1 0 -1.233321 0.024456 -0.927335 8 1 0 1.233321 -0.024456 -0.927335 9 1 0 1.678995 -2.268439 0.109938 10 1 0 -0.244376 -3.700942 0.045756 11 1 0 0.244376 3.700942 0.045756 12 1 0 -1.678995 2.268439 0.109938 13 1 0 1.361457 2.277345 -0.065462 14 1 0 -1.361457 -2.277345 -0.065462 15 1 0 1.269132 0.061929 0.807493 16 1 0 -1.269132 -0.061929 0.807493 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3786485 1.6734120 1.4857419 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 217.1558287839 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (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) = -231.688719009 A.U. after 13 cycles Convg = 0.1418D-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 -0.005001582 0.001974606 -0.001853459 2 6 0.005001582 -0.001974606 -0.001853459 3 6 -0.002032044 -0.001379962 0.000323546 4 6 -0.001011990 0.003109682 0.000763251 5 6 0.001011990 -0.003109682 0.000763251 6 6 0.002032044 0.001379962 0.000323546 7 1 0.000235420 -0.000991999 0.000832642 8 1 -0.000235420 0.000991999 0.000832642 9 1 -0.000069798 0.001002775 -0.000574679 10 1 0.000353721 -0.001433336 0.000009661 11 1 -0.000353721 0.001433336 0.000009661 12 1 0.000069798 -0.001002775 -0.000574679 13 1 -0.000839572 0.001420475 -0.000515284 14 1 0.000839572 -0.001420475 -0.000515284 15 1 -0.001556019 0.000754813 0.001014322 16 1 0.001556019 -0.000754813 0.001014322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001582 RMS 0.001607615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001905258 RMS 0.000726639 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= -8.34D-04 DEPred=-1.16D-03 R= 7.18D-01 SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.4000D+00 2.3977D+00 Trust test= 7.18D-01 RLast= 7.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00152 0.00237 0.00398 0.01265 0.01441 Eigenvalues --- 0.02676 0.02681 0.02682 0.02870 0.03642 Eigenvalues --- 0.03784 0.05207 0.05699 0.09665 0.09779 Eigenvalues --- 0.13050 0.13063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16115 0.16459 0.21906 0.21966 Eigenvalues --- 0.22000 0.26690 0.28519 0.28605 0.35227 Eigenvalues --- 0.37101 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37338 0.39274 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.84162942D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97991 0.02009 Iteration 1 RMS(Cart)= 0.05600929 RMS(Int)= 0.00143999 Iteration 2 RMS(Cart)= 0.00179954 RMS(Int)= 0.00002256 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00002252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002252 ClnCor: largest displacement from symmetrization is 1.25D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90240 -0.00033 0.00014 -0.00256 -0.00242 2.89998 R2 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R3 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R4 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R5 2.85200 0.00191 0.00019 0.00353 0.00372 2.85573 R6 2.05896 -0.00125 -0.00007 -0.00162 -0.00170 2.05727 R7 2.05359 -0.00013 -0.00005 0.00073 0.00068 2.05427 R8 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R9 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 R10 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 R11 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 R12 2.48671 0.00011 -0.00004 0.00048 0.00044 2.48715 R13 2.02947 -0.00032 0.00000 -0.00050 -0.00051 2.02896 R14 2.02980 -0.00093 -0.00002 -0.00193 -0.00195 2.02785 R15 2.03728 -0.00089 -0.00002 -0.00144 -0.00146 2.03581 A1 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A2 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A3 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A4 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A5 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A6 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A7 2.00955 -0.00073 -0.00030 0.00244 0.00214 2.01170 A8 1.90631 -0.00004 0.00016 -0.00043 -0.00028 1.90603 A9 1.90302 0.00065 -0.00009 0.00224 0.00215 1.90516 A10 1.88778 0.00028 0.00007 0.00109 0.00116 1.88894 A11 1.90148 -0.00055 -0.00002 -0.00897 -0.00899 1.89250 A12 1.84898 0.00048 0.00022 0.00377 0.00399 1.85297 A13 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A14 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A15 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 A16 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A17 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A18 2.00940 0.00188 0.00017 0.00551 0.00562 2.01501 A19 2.12260 -0.00104 -0.00012 -0.00359 -0.00378 2.11883 A20 2.15115 -0.00084 -0.00005 -0.00176 -0.00188 2.14928 A21 2.00940 0.00188 0.00017 0.00551 0.00562 2.01501 A22 2.22106 -0.00068 -0.00004 0.00232 0.00223 2.22330 A23 1.98801 0.00088 0.00004 0.00056 0.00056 1.98857 A24 2.07410 -0.00020 0.00000 -0.00296 -0.00300 2.07111 D1 3.04849 0.00001 0.00007 0.08584 0.08590 3.13440 D2 -1.10732 -0.00018 0.00007 0.08865 0.08872 -1.01861 D3 0.90570 0.00073 0.00037 0.09414 0.09451 1.00021 D4 -1.10732 -0.00018 0.00007 0.08865 0.08872 -1.01861 D5 1.02005 -0.00036 0.00008 0.09145 0.09153 1.11158 D6 3.03307 0.00055 0.00038 0.09695 0.09733 3.13040 D7 0.90570 0.00073 0.00037 0.09414 0.09451 1.00021 D8 3.03307 0.00055 0.00038 0.09695 0.09733 3.13040 D9 -1.23709 0.00146 0.00068 0.10244 0.10312 -1.13397 D10 0.08423 -0.00011 0.00497 -0.06970 -0.06472 0.01951 D11 -3.06346 -0.00022 0.00451 -0.08602 -0.08152 3.13820 D12 -2.05311 0.00023 0.00492 -0.07165 -0.06672 -2.11983 D13 1.08239 0.00012 0.00445 -0.08798 -0.08353 0.99886 D14 2.22784 -0.00020 0.00463 -0.07201 -0.06737 2.16046 D15 -0.91985 -0.00031 0.00416 -0.08833 -0.08418 -1.00403 D16 0.08423 -0.00011 0.00497 -0.06970 -0.06472 0.01951 D17 -3.06346 -0.00022 0.00451 -0.08602 -0.08152 3.13820 D18 -2.05311 0.00023 0.00492 -0.07165 -0.06672 -2.11983 D19 1.08239 0.00012 0.00445 -0.08798 -0.08353 0.99886 D20 2.22784 -0.00020 0.00463 -0.07201 -0.06737 2.16046 D21 -0.91985 -0.00031 0.00416 -0.08833 -0.08418 -1.00403 D22 3.13464 -0.00010 -0.00049 -0.01133 -0.01180 3.12283 D23 -0.01618 0.00041 -0.00023 0.01060 0.01038 -0.00579 D24 -0.00060 0.00001 0.00000 0.00570 0.00569 0.00509 D25 3.13178 0.00053 0.00025 0.02763 0.02788 -3.12353 D26 3.13464 -0.00010 -0.00049 -0.01133 -0.01180 3.12283 D27 -0.00060 0.00001 0.00000 0.00570 0.00569 0.00509 D28 -0.01618 0.00041 -0.00023 0.01060 0.01038 -0.00579 D29 3.13178 0.00053 0.00025 0.02763 0.02788 -3.12353 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.196500 0.001800 NO RMS Displacement 0.056030 0.001200 NO Predicted change in Energy=-2.617292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376729 0.668451 -0.008397 2 6 0 -0.376729 -0.668451 -0.008397 3 6 0 -1.883957 -0.559273 -0.003479 4 6 0 -2.605512 0.541330 -0.019673 5 6 0 2.605512 -0.541330 -0.019673 6 6 0 1.883957 0.559273 -0.003479 7 1 0 0.080040 1.246785 -0.881714 8 1 0 -0.080040 -1.246785 -0.881714 9 1 0 -2.391055 -1.509761 -0.006908 10 1 0 -3.678565 0.506610 -0.031376 11 1 0 3.678565 -0.506610 -0.031376 12 1 0 2.391055 1.509761 -0.006908 13 1 0 2.175737 -1.524500 -0.033815 14 1 0 -2.175737 1.524500 -0.033815 15 1 0 -0.071414 -1.250022 0.857790 16 1 0 0.071414 1.250022 0.857790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534603 0.000000 3 C 2.572554 1.511185 0.000000 4 C 2.984971 2.535976 1.316143 0.000000 5 C 2.535976 2.984971 4.489535 5.322305 0.000000 6 C 1.511185 2.572554 3.930436 4.489535 1.316143 7 H 1.088658 2.153938 2.808990 2.907400 3.212239 8 H 2.153938 1.088658 2.120869 3.212239 2.907400 9 H 3.522107 2.182960 1.077306 2.062312 5.089568 10 H 4.058588 3.504771 2.087463 1.073678 6.370867 11 H 3.504771 4.058588 5.562842 6.370867 1.073678 12 H 2.182960 3.522107 4.749383 5.089568 2.062312 13 H 2.836567 2.692313 4.172973 5.208474 1.073093 14 H 2.692313 2.836567 2.104320 1.073093 5.208474 15 H 2.152128 1.087071 2.122318 3.224987 2.904844 16 H 1.087071 2.152128 2.799788 2.904844 3.224987 6 7 8 9 10 6 C 0.000000 7 H 2.120869 0.000000 8 H 2.808990 2.498704 0.000000 9 H 4.749383 3.803964 2.485001 0.000000 10 H 5.562842 3.924035 4.092292 2.392496 0.000000 11 H 2.087463 4.092292 3.924035 6.152008 7.426573 12 H 1.077306 2.485001 3.803964 5.655625 6.152008 13 H 2.104320 3.576437 2.425817 4.566895 6.196634 14 H 4.172973 2.425817 3.576437 3.042010 1.815103 15 H 2.799788 3.046779 1.739528 2.489156 4.109491 16 H 2.122318 1.739528 3.046779 3.798403 3.925000 11 12 13 14 15 11 H 0.000000 12 H 2.392496 0.000000 13 H 1.815103 3.042010 0.000000 14 H 6.196634 4.566895 5.313353 0.000000 15 H 3.925000 3.798403 2.433102 3.594594 0.000000 16 H 4.109491 2.489156 3.594594 2.433102 2.504122 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 -0.407627 0.650071 0.004008 2 6 0 0.407627 -0.650071 0.004008 3 6 0 -0.407627 -1.922478 0.008926 4 6 0 -1.719162 -2.031309 -0.007268 5 6 0 1.719162 2.031309 -0.007268 6 6 0 0.407627 1.922478 0.008926 7 1 0 -1.057443 0.665353 -0.869308 8 1 0 1.057443 -0.665353 -0.869308 9 1 0 0.185630 -2.821713 0.005497 10 1 0 -2.200755 -2.990849 -0.018971 11 1 0 2.200755 2.990849 -0.018971 12 1 0 -0.185630 2.821713 0.005497 13 1 0 2.378038 1.184426 -0.021410 14 1 0 -2.378038 -1.184426 -0.021410 15 1 0 1.064404 -0.659318 0.870195 16 1 0 -1.064404 0.659318 0.870195 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4109854 1.6676663 1.4810730 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 217.0220860687 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (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) = -231.688956082 A.U. after 12 cycles Convg = 0.6147D-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 -0.003485756 0.002241821 -0.000231342 2 6 0.003485756 -0.002241821 -0.000231342 3 6 -0.001339770 -0.000432963 -0.001832570 4 6 -0.000344054 0.001788634 -0.000618194 5 6 0.000344054 -0.001788634 -0.000618194 6 6 0.001339770 0.000432963 -0.001832570 7 1 0.000533892 -0.000918134 0.000463435 8 1 -0.000533892 0.000918134 0.000463435 9 1 0.000061669 0.000310065 0.000852300 10 1 0.000175410 -0.000853254 0.000457662 11 1 -0.000175410 0.000853254 0.000457662 12 1 -0.000061669 -0.000310065 0.000852300 13 1 -0.000748801 0.000528216 0.000519660 14 1 0.000748801 -0.000528216 0.000519660 15 1 -0.000328316 0.000374274 0.000389047 16 1 0.000328316 -0.000374274 0.000389047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003485756 RMS 0.001134987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001835912 RMS 0.000623005 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 5 6 DE= -2.37D-04 DEPred=-2.62D-04 R= 9.06D-01 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0325D+00 1.1589D+00 Trust test= 9.06D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00237 0.00396 0.01264 0.01627 Eigenvalues --- 0.02646 0.02681 0.02682 0.03440 0.03639 Eigenvalues --- 0.03808 0.05125 0.05202 0.09684 0.09754 Eigenvalues --- 0.12998 0.13070 0.14089 0.15998 0.16000 Eigenvalues --- 0.16000 0.16040 0.16176 0.21901 0.21978 Eigenvalues --- 0.22001 0.25325 0.28331 0.28519 0.35098 Eigenvalues --- 0.36913 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37337 0.40340 Eigenvalues --- 0.53930 0.61896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.15814858D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90897 0.03621 0.05482 Iteration 1 RMS(Cart)= 0.01005959 RMS(Int)= 0.00009657 Iteration 2 RMS(Cart)= 0.00014553 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003557 ClnCor: largest displacement from symmetrization is 4.89D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89998 -0.00037 0.00061 -0.00150 -0.00090 2.89908 R2 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R3 2.05727 -0.00101 -0.00004 -0.00404 -0.00408 2.05318 R4 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R5 2.85573 0.00071 0.00019 0.00617 0.00636 2.86208 R6 2.05727 -0.00101 -0.00004 -0.00404 -0.00408 2.05318 R7 2.05427 0.00002 -0.00020 -0.00014 -0.00034 2.05392 R8 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R9 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 R10 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 R11 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 R12 2.48715 0.00002 -0.00014 0.00171 0.00157 2.48872 R13 2.02896 -0.00015 0.00003 -0.00072 -0.00068 2.02828 R14 2.02785 -0.00019 0.00012 -0.00182 -0.00169 2.02616 R15 2.03581 -0.00031 0.00007 -0.00170 -0.00162 2.03419 A1 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A2 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A3 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A4 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A5 1.89250 0.00045 0.00077 -0.00548 -0.00473 1.88777 A6 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A7 2.01170 -0.00184 -0.00101 -0.00675 -0.00778 2.00392 A8 1.90603 0.00043 0.00045 0.00207 0.00252 1.90856 A9 1.90516 0.00048 -0.00045 0.00104 0.00054 1.90571 A10 1.88894 0.00049 0.00009 0.00180 0.00190 1.89084 A11 1.89250 0.00045 0.00077 -0.00548 -0.00473 1.88777 A12 1.85297 0.00012 0.00025 0.00858 0.00882 1.86180 A13 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A14 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A15 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 A16 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A17 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A18 2.01501 0.00119 -0.00004 0.01013 0.01006 2.02507 A19 2.11883 -0.00055 0.00001 -0.00554 -0.00555 2.11328 A20 2.14928 -0.00063 0.00003 -0.00445 -0.00445 2.14483 A21 2.01501 0.00119 -0.00004 0.01013 0.01006 2.02507 A22 2.22330 -0.00127 -0.00032 -0.00368 -0.00411 2.21919 A23 1.98857 0.00073 0.00005 0.00435 0.00429 1.99286 A24 2.07111 0.00055 0.00028 -0.00015 0.00002 2.07113 D1 3.13440 0.00000 -0.00763 0.01240 0.00477 3.13916 D2 -1.01861 -0.00032 -0.00788 0.01159 0.00371 -1.01489 D3 1.00021 0.00034 -0.00758 0.02356 0.01599 1.01620 D4 -1.01861 -0.00032 -0.00788 0.01159 0.00371 -1.01489 D5 1.11158 -0.00064 -0.00812 0.01079 0.00266 1.11424 D6 3.13040 0.00002 -0.00783 0.02276 0.01493 -3.13786 D7 1.00021 0.00034 -0.00758 0.02356 0.01599 1.01620 D8 3.13040 0.00002 -0.00783 0.02276 0.01493 -3.13786 D9 -1.13397 0.00068 -0.00753 0.03473 0.02720 -1.10677 D10 0.01951 -0.00031 0.01946 -0.03116 -0.01173 0.00778 D11 3.13820 0.00029 0.01972 -0.00318 0.01653 -3.12845 D12 -2.11983 0.00002 0.01950 -0.03058 -0.01110 -2.13093 D13 0.99886 0.00061 0.01976 -0.00260 0.01716 1.01602 D14 2.16046 -0.00061 0.01875 -0.03875 -0.01999 2.14048 D15 -1.00403 -0.00002 0.01902 -0.01077 0.00827 -0.99576 D16 0.01951 -0.00031 0.01946 -0.03116 -0.01173 0.00778 D17 3.13820 0.00029 0.01972 -0.00318 0.01653 -3.12845 D18 -2.11983 0.00002 0.01950 -0.03058 -0.01110 -2.13093 D19 0.99886 0.00061 0.01976 -0.00260 0.01716 1.01602 D20 2.16046 -0.00061 0.01875 -0.03875 -0.01999 2.14048 D21 -1.00403 -0.00002 0.01902 -0.01077 0.00827 -0.99576 D22 3.12283 0.00069 -0.00026 0.02472 0.02444 -3.13591 D23 -0.00579 -0.00012 -0.00158 0.01145 0.00986 0.00407 D24 0.00509 0.00007 -0.00053 -0.00447 -0.00498 0.00011 D25 -3.12353 -0.00074 -0.00185 -0.01774 -0.01957 3.14009 D26 3.12283 0.00069 -0.00026 0.02472 0.02444 -3.13591 D27 0.00509 0.00007 -0.00053 -0.00447 -0.00498 0.00011 D28 -0.00579 -0.00012 -0.00158 0.01145 0.00986 0.00407 D29 -3.12353 -0.00074 -0.00185 -0.01774 -0.01957 3.14009 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.033202 0.001800 NO RMS Displacement 0.010133 0.001200 NO Predicted change in Energy=-1.253069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371259 0.671233 -0.015949 2 6 0 -0.371259 -0.671233 -0.015949 3 6 0 -1.881872 -0.562127 -0.014278 4 6 0 -2.599522 0.542116 -0.021032 5 6 0 2.599522 -0.542116 -0.021032 6 6 0 1.881872 0.562127 -0.014278 7 1 0 0.071215 1.248628 -0.886043 8 1 0 -0.071215 -1.248628 -0.886043 9 1 0 -2.392407 -1.509717 -0.001390 10 1 0 -3.672203 0.505887 -0.013806 11 1 0 3.672203 -0.505887 -0.013806 12 1 0 2.392407 1.509717 -0.001390 13 1 0 2.161881 -1.520865 -0.032423 14 1 0 -2.161881 1.520865 -0.032423 15 1 0 -0.072069 -1.244962 0.857350 16 1 0 0.072069 1.244962 0.857350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534128 0.000000 3 C 2.568614 1.514549 0.000000 4 C 2.973590 2.537202 1.316973 0.000000 5 C 2.537202 2.973590 4.481443 5.310895 0.000000 6 C 1.514549 2.568614 3.928067 4.481443 1.316973 7 H 1.086497 2.153768 2.802384 2.894864 3.216728 8 H 2.153768 1.086497 2.123614 3.216728 2.894864 9 H 3.520598 2.188220 1.076448 2.062354 5.084879 10 H 4.046842 3.504546 2.084691 1.073317 6.358686 11 H 3.504546 4.046842 5.554359 6.358686 1.073317 12 H 2.188220 3.520598 4.749965 5.084879 2.062354 13 H 2.830528 2.671880 4.155893 5.189120 1.072198 14 H 2.671880 2.830528 2.101806 1.072198 5.189120 15 H 2.151974 1.086890 2.121647 3.217642 2.898784 16 H 1.086890 2.151974 2.800570 2.898784 3.217642 6 7 8 9 10 6 C 0.000000 7 H 2.123614 0.000000 8 H 2.802384 2.501314 0.000000 9 H 4.749965 3.802698 2.497741 0.000000 10 H 5.554359 3.914797 4.099540 2.387613 0.000000 11 H 2.084691 4.099540 3.914797 6.147139 7.413769 12 H 1.076448 2.497741 3.802698 5.657865 6.147139 13 H 2.101806 3.573463 2.406137 4.554407 6.176131 14 H 4.155893 2.406137 3.573463 3.039496 1.819780 15 H 2.800570 3.045971 1.743397 2.488272 4.096992 16 H 2.121647 1.743397 3.045971 3.794646 3.914680 11 12 13 14 15 11 H 0.000000 12 H 2.387613 0.000000 13 H 1.819780 3.039496 0.000000 14 H 6.176131 4.554407 5.286495 0.000000 15 H 3.914680 3.794646 2.420403 3.578939 0.000000 16 H 4.096992 2.488272 3.578939 2.420403 2.494093 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 -0.410525 0.647963 0.000741 2 6 0 0.410525 -0.647963 0.000741 3 6 0 -0.410525 -1.920650 0.002412 4 6 0 -1.723733 -2.019938 -0.004343 5 6 0 1.723733 2.019938 -0.004343 6 6 0 0.410525 1.920650 0.002412 7 1 0 -1.061074 0.662017 -0.869353 8 1 0 1.061074 -0.662017 -0.869353 9 1 0 0.175540 -2.823481 0.015300 10 1 0 -2.207018 -2.978265 0.002884 11 1 0 2.207018 2.978265 0.002884 12 1 0 -0.175540 2.823481 0.015300 13 1 0 2.372130 1.166087 -0.015733 14 1 0 -2.372130 -1.166087 -0.015733 15 1 0 1.057448 -0.661005 0.874040 16 1 0 -1.057448 0.661005 0.874040 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3697088 1.6744858 1.4858345 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 217.1367992111 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (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) = -231.689062204 A.U. after 10 cycles Convg = 0.3828D-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 0.000449645 0.000347079 0.000230295 2 6 -0.000449645 -0.000347079 0.000230295 3 6 -0.000221594 0.000765088 0.000304192 4 6 0.000515803 -0.000731656 0.000045467 5 6 -0.000515803 0.000731656 0.000045467 6 6 0.000221594 -0.000765088 0.000304192 7 1 -0.000038070 -0.000001519 -0.000185549 8 1 0.000038070 0.000001519 -0.000185549 9 1 0.000075309 -0.000327838 -0.000144681 10 1 -0.000055907 0.000112839 -0.000152119 11 1 0.000055907 -0.000112839 -0.000152119 12 1 -0.000075309 0.000327838 -0.000144681 13 1 -0.000025026 -0.000254289 0.000017730 14 1 0.000025026 0.000254289 0.000017730 15 1 0.000115951 0.000012787 -0.000115335 16 1 -0.000115951 -0.000012787 -0.000115335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765088 RMS 0.000303287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000569436 RMS 0.000176331 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 5 6 7 DE= -1.06D-04 DEPred=-1.25D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 8.60D-02 DXNew= 4.0325D+00 2.5807D-01 Trust test= 8.47D-01 RLast= 8.60D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00237 0.00423 0.01261 0.01717 Eigenvalues --- 0.02681 0.02681 0.02712 0.03621 0.03702 Eigenvalues --- 0.03892 0.04968 0.05215 0.09605 0.09750 Eigenvalues --- 0.12959 0.13014 0.14361 0.16000 0.16000 Eigenvalues --- 0.16000 0.16041 0.16227 0.21888 0.21988 Eigenvalues --- 0.22000 0.24819 0.28519 0.28545 0.34811 Eigenvalues --- 0.36985 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37382 0.40362 Eigenvalues --- 0.53930 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.66746112D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87674 0.13400 0.01521 -0.02595 Iteration 1 RMS(Cart)= 0.00939695 RMS(Int)= 0.00005171 Iteration 2 RMS(Cart)= 0.00005937 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89908 0.00021 -0.00010 0.00068 0.00058 2.89966 R2 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R3 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R4 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R5 2.86208 -0.00033 -0.00099 0.00012 -0.00087 2.86121 R6 2.05318 0.00016 0.00058 -0.00027 0.00031 2.05349 R7 2.05392 -0.00007 0.00012 -0.00014 -0.00002 2.05391 R8 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R9 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 R10 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 R11 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 R12 2.48872 -0.00057 -0.00014 -0.00101 -0.00115 2.48757 R13 2.02828 0.00005 0.00008 0.00003 0.00011 2.02839 R14 2.02616 0.00024 0.00021 0.00026 0.00047 2.02664 R15 2.03419 0.00025 0.00021 0.00035 0.00056 2.03475 A1 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A2 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A3 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A4 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A5 1.88777 0.00017 0.00051 0.00113 0.00164 1.88941 A6 1.86180 -0.00002 -0.00133 0.00181 0.00047 1.86227 A7 2.00392 -0.00023 0.00137 -0.00199 -0.00062 2.00330 A8 1.90856 -0.00003 -0.00052 -0.00092 -0.00144 1.90712 A9 1.90571 0.00006 0.00008 0.00080 0.00088 1.90659 A10 1.89084 0.00006 -0.00032 -0.00053 -0.00085 1.88999 A11 1.88777 0.00017 0.00051 0.00113 0.00164 1.88941 A12 1.86180 -0.00002 -0.00133 0.00181 0.00047 1.86227 A13 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A14 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A15 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 A16 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A17 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A18 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 A19 2.11328 0.00010 0.00080 -0.00040 0.00040 2.11368 A20 2.14483 0.00003 0.00059 -0.00043 0.00017 2.14500 A21 2.02507 -0.00013 -0.00140 0.00083 -0.00057 2.02451 A22 2.21919 -0.00024 0.00059 -0.00114 -0.00055 2.21864 A23 1.99286 -0.00010 -0.00057 -0.00034 -0.00090 1.99195 A24 2.07113 0.00035 -0.00004 0.00150 0.00146 2.07259 D1 3.13916 0.00013 0.00024 0.00014 0.00039 3.13955 D2 -1.01489 0.00003 0.00040 -0.00265 -0.00225 -1.01714 D3 1.01620 0.00002 -0.00144 -0.00055 -0.00199 1.01421 D4 -1.01489 0.00003 0.00040 -0.00265 -0.00225 -1.01714 D5 1.11424 -0.00008 0.00056 -0.00544 -0.00488 1.10935 D6 -3.13786 -0.00009 -0.00128 -0.00334 -0.00462 3.14071 D7 1.01620 0.00002 -0.00144 -0.00055 -0.00199 1.01421 D8 -3.13786 -0.00009 -0.00128 -0.00334 -0.00462 3.14071 D9 -1.10677 -0.00010 -0.00312 -0.00124 -0.00436 -1.11113 D10 0.00778 -0.00003 -0.00567 -0.00354 -0.00921 -0.00143 D11 -3.12845 -0.00016 -0.00873 -0.00699 -0.01572 3.13902 D12 -2.13093 0.00012 -0.00570 -0.00057 -0.00628 -2.13720 D13 1.01602 -0.00001 -0.00876 -0.00402 -0.01279 1.00324 D14 2.14048 0.00003 -0.00423 -0.00301 -0.00725 2.13323 D15 -0.99576 -0.00011 -0.00730 -0.00646 -0.01376 -1.00952 D16 0.00778 -0.00003 -0.00567 -0.00354 -0.00921 -0.00143 D17 -3.12845 -0.00016 -0.00873 -0.00699 -0.01572 3.13902 D18 -2.13093 0.00012 -0.00570 -0.00057 -0.00628 -2.13720 D19 1.01602 -0.00001 -0.00876 -0.00402 -0.01279 1.00324 D20 2.14048 0.00003 -0.00423 -0.00301 -0.00725 2.13323 D21 -0.99576 -0.00011 -0.00730 -0.00646 -0.01376 -1.00952 D22 -3.13591 -0.00020 -0.00251 -0.00419 -0.00670 3.14057 D23 0.00407 -0.00009 -0.00080 -0.00357 -0.00438 -0.00031 D24 0.00011 -0.00006 0.00068 -0.00061 0.00007 0.00018 D25 3.14009 0.00005 0.00238 0.00001 0.00239 -3.14071 D26 -3.13591 -0.00020 -0.00251 -0.00419 -0.00670 3.14057 D27 0.00011 -0.00006 0.00068 -0.00061 0.00007 0.00018 D28 0.00407 -0.00009 -0.00080 -0.00357 -0.00438 -0.00031 D29 3.14009 0.00005 0.00238 0.00001 0.00239 -3.14071 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.038968 0.001800 NO RMS Displacement 0.009401 0.001200 NO Predicted change in Energy=-8.656619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370977 0.671564 -0.017702 2 6 0 -0.370977 -0.671564 -0.017702 3 6 0 -1.881121 -0.562359 -0.016297 4 6 0 -2.597726 0.541855 -0.013614 5 6 0 2.597726 -0.541855 -0.013614 6 6 0 1.881121 0.562359 -0.016297 7 1 0 0.071492 1.246702 -0.889688 8 1 0 -0.071492 -1.246702 -0.889688 9 1 0 -2.391044 -1.510701 -0.018842 10 1 0 -3.670527 0.506687 -0.013769 11 1 0 3.670527 -0.506687 -0.013769 12 1 0 2.391044 1.510701 -0.018842 13 1 0 2.159502 -1.520683 -0.011803 14 1 0 -2.159502 1.520683 -0.011803 15 1 0 -0.070405 -1.246763 0.854141 16 1 0 0.070405 1.246763 0.854141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534434 0.000000 3 C 2.567979 1.514088 0.000000 4 C 2.971539 2.535905 1.316366 0.000000 5 C 2.535905 2.971539 4.478895 5.307274 0.000000 6 C 1.514088 2.567979 3.926762 4.478895 1.316366 7 H 1.086662 2.153110 2.801466 2.896384 3.216878 8 H 2.153110 1.086662 2.122709 3.216878 2.896384 9 H 3.520091 2.187424 1.076745 2.062942 5.081980 10 H 4.044868 3.503615 2.084428 1.073377 6.355348 11 H 3.503615 4.044868 5.551928 6.355348 1.073377 12 H 2.187424 3.520091 4.748577 5.081980 2.062942 13 H 2.829275 2.669150 4.152714 5.185102 1.072450 14 H 2.669150 2.829275 2.101566 1.072450 5.185102 15 H 2.152883 1.086880 2.122443 3.215510 2.892891 16 H 1.086880 2.152883 2.799828 2.892891 3.215510 6 7 8 9 10 6 C 0.000000 7 H 2.122709 0.000000 8 H 2.801466 2.497500 0.000000 9 H 4.748577 3.798122 2.491664 0.000000 10 H 5.551928 3.913766 4.098129 2.388924 0.000000 11 H 2.084428 4.098129 3.913766 6.144161 7.410668 12 H 1.076745 2.491664 3.798122 5.656610 6.144161 13 H 2.101566 3.576155 2.413106 4.550562 6.172477 14 H 4.152714 2.413106 3.576155 3.040222 1.819722 15 H 2.799828 3.046053 1.743830 2.493417 4.097406 16 H 2.122443 1.743830 3.046053 3.797951 3.910953 11 12 13 14 15 11 H 0.000000 12 H 2.388924 0.000000 13 H 1.819722 3.040222 0.000000 14 H 6.172477 4.550562 5.282395 0.000000 15 H 3.910953 3.797951 2.407774 3.573925 0.000000 16 H 4.097406 2.493417 3.573925 2.407774 2.497498 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 -0.696572 0.321574 -0.001805 2 6 0 0.696572 -0.321574 -0.001805 3 6 0 0.696572 -1.835661 -0.000400 4 6 0 -0.353081 -2.630042 0.002283 5 6 0 0.353081 2.630042 0.002283 6 6 0 -0.696572 1.835661 -0.000400 7 1 0 -1.248611 -0.018613 -0.873791 8 1 0 1.248611 0.018613 -0.873791 9 1 0 1.679222 -2.275857 -0.002945 10 1 0 -0.240628 -3.697512 0.002128 11 1 0 0.240628 3.697512 0.002128 12 1 0 -1.679222 2.275857 -0.002945 13 1 0 1.360967 2.263558 0.004095 14 1 0 -1.360967 -2.263558 0.004095 15 1 0 1.248593 0.019702 0.870038 16 1 0 -1.248593 -0.019702 0.870038 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3652008 1.6764689 1.4873203 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 217.1979285661 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (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) = -231.689069934 A.U. after 12 cycles Convg = 0.4541D-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 0.000175854 0.000129131 0.000215750 2 6 -0.000175854 -0.000129131 0.000215750 3 6 0.000062993 -0.000131318 -0.000154380 4 6 -0.000052486 0.000040108 -0.000038836 5 6 0.000052486 -0.000040108 -0.000038836 6 6 -0.000062993 0.000131318 -0.000154380 7 1 -0.000055310 0.000013377 -0.000020875 8 1 0.000055310 -0.000013377 -0.000020875 9 1 0.000013132 -0.000048559 0.000049084 10 1 -0.000022355 0.000085787 0.000035592 11 1 0.000022355 -0.000085787 0.000035592 12 1 -0.000013132 0.000048559 0.000049084 13 1 0.000035267 -0.000061186 0.000015303 14 1 -0.000035267 0.000061186 0.000015303 15 1 0.000033013 0.000020780 -0.000101638 16 1 -0.000033013 -0.000020780 -0.000101638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215750 RMS 0.000086573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216896 RMS 0.000056438 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.73D-06 DEPred=-8.66D-06 R= 8.93D-01 SS= 1.41D+00 RLast= 4.27D-02 DXNew= 4.0325D+00 1.2810D-01 Trust test= 8.93D-01 RLast= 4.27D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00457 0.01262 0.01779 Eigenvalues --- 0.02681 0.02681 0.02757 0.03495 0.03707 Eigenvalues --- 0.03996 0.05056 0.05217 0.09597 0.09607 Eigenvalues --- 0.12991 0.13009 0.14373 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.21752 0.21988 Eigenvalues --- 0.22000 0.24420 0.28149 0.28519 0.35044 Eigenvalues --- 0.36963 0.37133 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37325 0.39533 Eigenvalues --- 0.53930 0.65115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.63196795D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85321 0.12455 0.01237 0.01044 -0.00056 Iteration 1 RMS(Cart)= 0.00267017 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ClnCor: largest displacement from symmetrization is 4.80D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89966 0.00016 -0.00004 0.00063 0.00058 2.90024 R2 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R3 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R4 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R5 2.86121 0.00003 -0.00006 0.00007 0.00001 2.86123 R6 2.05349 0.00004 0.00006 0.00009 0.00015 2.05364 R7 2.05391 -0.00008 0.00001 -0.00021 -0.00021 2.05370 R8 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R9 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 R10 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 R11 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 R12 2.48757 0.00022 0.00013 0.00013 0.00026 2.48783 R13 2.02839 0.00002 0.00000 0.00006 0.00006 2.02845 R14 2.02664 0.00004 -0.00001 0.00016 0.00015 2.02678 R15 2.03475 0.00004 -0.00003 0.00018 0.00015 2.03490 A1 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A2 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A3 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A4 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A5 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A6 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A7 2.00330 0.00001 0.00025 -0.00005 0.00020 2.00350 A8 1.90712 -0.00003 0.00015 -0.00072 -0.00056 1.90656 A9 1.90659 -0.00002 -0.00016 0.00022 0.00006 1.90665 A10 1.88999 0.00001 0.00007 -0.00018 -0.00011 1.88988 A11 1.88941 0.00005 -0.00005 0.00087 0.00082 1.89024 A12 1.86227 -0.00002 -0.00031 -0.00015 -0.00046 1.86181 A13 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A14 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A15 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 A16 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A17 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A18 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 A19 2.11368 0.00008 0.00011 0.00040 0.00051 2.11419 A20 2.14500 0.00002 0.00009 0.00009 0.00019 2.14519 A21 2.02451 -0.00010 -0.00020 -0.00050 -0.00070 2.02381 A22 2.21864 -0.00003 0.00015 -0.00024 -0.00008 2.21856 A23 1.99195 -0.00002 0.00003 -0.00029 -0.00026 1.99170 A24 2.07259 0.00005 -0.00019 0.00053 0.00034 2.07293 D1 3.13955 0.00005 -0.00101 0.00413 0.00312 -3.14052 D2 -1.01714 0.00004 -0.00063 0.00332 0.00269 -1.01445 D3 1.01421 0.00000 -0.00101 0.00286 0.00186 1.01607 D4 -1.01714 0.00004 -0.00063 0.00332 0.00269 -1.01445 D5 1.10935 0.00004 -0.00025 0.00250 0.00225 1.11161 D6 3.14071 -0.00001 -0.00063 0.00205 0.00142 -3.14106 D7 1.01421 0.00000 -0.00101 0.00286 0.00186 1.01607 D8 3.14071 -0.00001 -0.00063 0.00205 0.00142 -3.14106 D9 -1.11113 -0.00006 -0.00100 0.00160 0.00059 -1.11053 D10 -0.00143 -0.00002 0.00211 -0.00082 0.00129 -0.00013 D11 3.13902 0.00001 0.00262 -0.00028 0.00234 3.14136 D12 -2.13720 0.00000 0.00169 0.00028 0.00197 -2.13524 D13 1.00324 0.00004 0.00220 0.00082 0.00302 1.00625 D14 2.13323 -0.00001 0.00204 0.00009 0.00213 2.13536 D15 -1.00952 0.00003 0.00255 0.00063 0.00318 -1.00633 D16 -0.00143 -0.00002 0.00211 -0.00082 0.00129 -0.00013 D17 3.13902 0.00001 0.00262 -0.00028 0.00234 3.14136 D18 -2.13720 0.00000 0.00169 0.00028 0.00197 -2.13524 D19 1.00324 0.00004 0.00220 0.00082 0.00302 1.00625 D20 2.13323 -0.00001 0.00204 0.00009 0.00213 2.13536 D21 -1.00952 0.00003 0.00255 0.00063 0.00318 -1.00633 D22 3.14057 0.00005 0.00057 0.00045 0.00102 -3.14159 D23 -0.00031 0.00000 0.00033 -0.00015 0.00018 -0.00014 D24 0.00018 0.00001 0.00004 -0.00011 -0.00007 0.00011 D25 -3.14071 -0.00003 -0.00020 -0.00072 -0.00091 3.14156 D26 3.14057 0.00005 0.00057 0.00045 0.00102 -3.14159 D27 0.00018 0.00001 0.00004 -0.00011 -0.00007 0.00011 D28 -0.00031 0.00000 0.00033 -0.00015 0.00018 -0.00014 D29 -3.14071 -0.00003 -0.00020 -0.00072 -0.00091 3.14156 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008480 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-8.052581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371157 0.671640 -0.015272 2 6 0 -0.371157 -0.671640 -0.015272 3 6 0 -1.881314 -0.562506 -0.016012 4 6 0 -2.597956 0.541850 -0.016498 5 6 0 2.597956 -0.541850 -0.016498 6 6 0 1.881314 0.562506 -0.016012 7 1 0 0.070509 1.246889 -0.886884 8 1 0 -0.070509 -1.246889 -0.886884 9 1 0 -2.390981 -1.511079 -0.016237 10 1 0 -3.670808 0.507265 -0.017005 11 1 0 3.670808 -0.507265 -0.017005 12 1 0 2.390981 1.511079 -0.016237 13 1 0 2.159848 -1.520818 -0.016290 14 1 0 -2.159848 1.520818 -0.016290 15 1 0 -0.070971 -1.246753 0.856625 16 1 0 0.070971 1.246753 0.856625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534741 0.000000 3 C 2.568412 1.514095 0.000000 4 C 2.971948 2.535979 1.316502 0.000000 5 C 2.535979 2.971948 4.479317 5.307721 0.000000 6 C 1.514095 2.568412 3.927215 4.479317 1.316502 7 H 1.086742 2.153028 2.800346 2.894020 3.216387 8 H 2.153028 1.086742 2.122690 3.216387 2.894020 9 H 3.520464 2.187316 1.076824 2.063336 5.082214 10 H 4.045306 3.503929 2.084875 1.073410 6.355945 11 H 3.503929 4.045306 5.552397 6.355945 1.073410 12 H 2.187316 3.520464 4.748922 5.082214 2.063336 13 H 2.829539 2.669661 4.153234 5.185682 1.072528 14 H 2.669661 2.829539 2.101862 1.072528 5.185682 15 H 2.153117 1.086771 2.122976 3.216690 2.895238 16 H 1.086771 2.153117 2.801130 2.895238 3.216690 6 7 8 9 10 6 C 0.000000 7 H 2.122690 0.000000 8 H 2.800346 2.497761 0.000000 9 H 4.748922 3.797808 2.492472 0.000000 10 H 5.552397 3.911673 4.098280 2.389910 0.000000 11 H 2.084875 4.098280 3.911673 6.144342 7.411383 12 H 1.076824 2.492472 3.797808 5.656908 6.144342 13 H 2.101862 3.575399 2.409868 4.550840 6.173303 14 H 4.153234 2.409868 3.575399 3.040694 1.819421 15 H 2.801130 3.045996 1.743510 2.492830 4.098614 16 H 2.122976 1.743510 3.045996 3.798517 3.912926 11 12 13 14 15 11 H 0.000000 12 H 2.389910 0.000000 13 H 1.819421 3.040694 0.000000 14 H 6.173303 4.550840 5.283117 0.000000 15 H 3.912926 3.798517 2.411151 3.575589 0.000000 16 H 4.098614 2.492830 3.575589 2.411151 2.497542 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 -0.696646 0.321781 0.000662 2 6 0 0.696646 -0.321781 0.000662 3 6 0 0.696646 -1.835876 -0.000078 4 6 0 -0.353184 -2.630254 -0.000564 5 6 0 0.353184 2.630254 -0.000564 6 6 0 -0.696646 1.835876 -0.000078 7 1 0 -1.248728 -0.019549 -0.870950 8 1 0 1.248728 0.019549 -0.870950 9 1 0 1.679487 -2.275846 -0.000303 10 1 0 -0.241359 -3.697823 -0.001071 11 1 0 0.241359 3.697823 -0.001071 12 1 0 -1.679487 2.275846 -0.000303 13 1 0 1.361184 2.263849 -0.000356 14 1 0 -1.361184 -2.263849 -0.000356 15 1 0 1.248625 0.019077 0.872559 16 1 0 -1.248625 -0.019077 0.872559 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3625636 1.6761686 1.4870267 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 217.1798293552 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.689070621 A.U. after 8 cycles Convg = 0.5987D-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 -0.000016435 0.000035280 -0.000013647 2 6 0.000016435 -0.000035280 -0.000013647 3 6 -0.000001512 -0.000026777 0.000016295 4 6 0.000008308 -0.000004515 0.000013937 5 6 -0.000008308 0.000004515 0.000013937 6 6 0.000001512 0.000026777 0.000016295 7 1 -0.000008225 -0.000001801 -0.000005796 8 1 0.000008225 0.000001801 -0.000005796 9 1 -0.000001001 0.000031597 0.000003645 10 1 0.000003364 0.000003168 -0.000005893 11 1 -0.000003364 -0.000003168 -0.000005893 12 1 0.000001001 -0.000031597 0.000003645 13 1 -0.000001452 0.000012073 -0.000001839 14 1 0.000001452 -0.000012073 -0.000001839 15 1 -0.000018714 0.000016235 -0.000006702 16 1 0.000018714 -0.000016235 -0.000006702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035280 RMS 0.000014365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030851 RMS 0.000013293 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -6.87D-07 DEPred=-8.05D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.09D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00237 0.00495 0.01262 0.01764 Eigenvalues --- 0.02681 0.02681 0.02757 0.03661 0.03705 Eigenvalues --- 0.04321 0.05129 0.05217 0.09482 0.09598 Eigenvalues --- 0.13011 0.13156 0.14288 0.15930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16392 0.21324 0.21988 Eigenvalues --- 0.22000 0.23657 0.27728 0.28519 0.35407 Eigenvalues --- 0.36684 0.36996 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37538 0.39329 Eigenvalues --- 0.53930 0.65521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.79825559D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85525 0.13827 0.00962 -0.00811 0.00498 Iteration 1 RMS(Cart)= 0.00061971 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 5.74D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90024 0.00001 -0.00008 0.00017 0.00009 2.90033 R2 2.86123 -0.00001 0.00000 0.00000 0.00000 2.86123 R3 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R4 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R5 2.86123 -0.00001 0.00000 0.00000 0.00000 2.86123 R6 2.05364 0.00001 -0.00003 0.00004 0.00001 2.05366 R7 2.05370 -0.00002 0.00003 -0.00009 -0.00006 2.05364 R8 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R9 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 R10 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 R11 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 R12 2.48783 -0.00002 -0.00003 0.00001 -0.00002 2.48781 R13 2.02845 0.00000 -0.00001 0.00000 -0.00001 2.02844 R14 2.02678 -0.00001 -0.00002 -0.00001 -0.00003 2.02676 R15 2.03490 -0.00003 -0.00002 -0.00004 -0.00007 2.03484 A1 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A2 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A3 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A4 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A5 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A6 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A7 2.00350 -0.00003 -0.00006 -0.00004 -0.00011 2.00340 A8 1.90656 0.00000 0.00010 -0.00005 0.00005 1.90661 A9 1.90665 0.00001 -0.00002 -0.00002 -0.00004 1.90661 A10 1.88988 0.00002 0.00002 0.00016 0.00018 1.89006 A11 1.89024 -0.00001 -0.00010 -0.00007 -0.00017 1.89006 A12 1.86181 0.00000 0.00007 0.00003 0.00010 1.86192 A13 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A14 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A15 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 A16 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A17 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A18 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 A19 2.11419 0.00001 -0.00008 0.00012 0.00005 2.11423 A20 2.14519 -0.00001 -0.00003 -0.00003 -0.00006 2.14512 A21 2.02381 0.00000 0.00011 -0.00009 0.00002 2.02383 A22 2.21856 -0.00003 -0.00001 -0.00011 -0.00012 2.21843 A23 1.99170 0.00003 0.00005 0.00010 0.00016 1.99185 A24 2.07293 0.00000 -0.00004 0.00001 -0.00003 2.07290 D1 -3.14052 -0.00002 -0.00087 -0.00027 -0.00114 3.14153 D2 -1.01445 -0.00001 -0.00080 -0.00013 -0.00094 -1.01539 D3 1.01607 0.00000 -0.00068 -0.00013 -0.00081 1.01526 D4 -1.01445 -0.00001 -0.00080 -0.00013 -0.00094 -1.01539 D5 1.11161 0.00000 -0.00074 0.00001 -0.00073 1.11087 D6 -3.14106 0.00001 -0.00061 0.00001 -0.00061 3.14152 D7 1.01607 0.00000 -0.00068 -0.00013 -0.00081 1.01526 D8 -3.14106 0.00001 -0.00061 0.00001 -0.00061 3.14152 D9 -1.11053 0.00002 -0.00049 0.00001 -0.00048 -1.11101 D10 -0.00013 0.00000 0.00016 0.00014 0.00030 0.00017 D11 3.14136 0.00000 0.00022 0.00021 0.00043 -3.14140 D12 -2.13524 0.00000 0.00005 0.00011 0.00017 -2.13507 D13 1.00625 0.00000 0.00012 0.00018 0.00029 1.00655 D14 2.13536 -0.00001 0.00001 0.00003 0.00004 2.13541 D15 -1.00633 -0.00001 0.00007 0.00010 0.00017 -1.00616 D16 -0.00013 0.00000 0.00016 0.00014 0.00030 0.00017 D17 3.14136 0.00000 0.00022 0.00021 0.00043 -3.14140 D18 -2.13524 0.00000 0.00005 0.00011 0.00017 -2.13507 D19 1.00625 0.00000 0.00012 0.00018 0.00029 1.00655 D20 2.13536 -0.00001 0.00001 0.00003 0.00004 2.13541 D21 -1.00633 -0.00001 0.00007 0.00010 0.00017 -1.00616 D22 -3.14159 0.00000 0.00003 -0.00010 -0.00007 3.14153 D23 -0.00014 0.00000 -0.00002 0.00018 0.00016 0.00003 D24 0.00011 -0.00001 -0.00003 -0.00017 -0.00020 -0.00009 D25 3.14156 0.00000 -0.00008 0.00012 0.00003 -3.14159 D26 -3.14159 0.00000 0.00003 -0.00010 -0.00007 3.14153 D27 0.00011 -0.00001 -0.00003 -0.00017 -0.00020 -0.00009 D28 -0.00014 0.00000 -0.00002 0.00018 0.00016 0.00003 D29 3.14156 0.00000 -0.00008 0.00012 0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-4.934584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371078 0.671711 -0.015914 2 6 0 -0.371078 -0.671711 -0.015914 3 6 0 -1.881239 -0.562621 -0.015871 4 6 0 -2.597772 0.541793 -0.016010 5 6 0 2.597772 -0.541793 -0.016010 6 6 0 1.881239 0.562621 -0.015871 7 1 0 0.070666 1.246810 -0.887713 8 1 0 -0.070666 -1.246810 -0.887713 9 1 0 -2.391010 -1.511097 -0.015683 10 1 0 -3.670625 0.507358 -0.016022 11 1 0 3.670625 -0.507358 -0.016022 12 1 0 2.391010 1.511097 -0.015683 13 1 0 2.159516 -1.520678 -0.016201 14 1 0 -2.159516 1.520678 -0.016201 15 1 0 -0.070615 -1.246834 0.855841 16 1 0 0.070615 1.246834 0.855841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534789 0.000000 3 C 2.568366 1.514096 0.000000 4 C 2.971691 2.535893 1.316491 0.000000 5 C 2.535893 2.971691 4.479059 5.307337 0.000000 6 C 1.514096 2.568366 3.927137 4.479059 1.316491 7 H 1.086748 2.153112 2.800729 2.894386 3.216400 8 H 2.153112 1.086748 2.122828 3.216400 2.894386 9 H 3.520480 2.187395 1.076788 2.063276 5.082075 10 H 4.045043 3.503885 2.084888 1.073406 6.355589 11 H 3.503885 4.045043 5.552139 6.355589 1.073406 12 H 2.187395 3.520480 4.748938 5.082075 2.063276 13 H 2.829325 2.669204 4.152779 5.185130 1.072513 14 H 2.669204 2.829325 2.101802 1.072513 5.185130 15 H 2.153106 1.086739 2.122825 3.216493 2.894390 16 H 1.086739 2.153106 2.800668 2.894390 3.216493 6 7 8 9 10 6 C 0.000000 7 H 2.122828 0.000000 8 H 2.800729 2.497622 0.000000 9 H 4.748938 3.798201 2.492846 0.000000 10 H 5.552139 3.912019 4.098372 2.389890 0.000000 11 H 2.084888 4.098372 3.912019 6.144177 7.411045 12 H 1.076788 2.492846 3.798201 5.656975 6.144177 13 H 2.101802 3.575167 2.410031 4.550536 6.172801 14 H 4.152779 2.410031 3.575167 3.040600 1.819414 15 H 2.800668 3.046014 1.743555 2.492714 4.098464 16 H 2.122825 1.743555 3.046014 3.798070 3.912013 11 12 13 14 15 11 H 0.000000 12 H 2.389890 0.000000 13 H 1.819414 3.040600 0.000000 14 H 6.172801 4.550536 5.282413 0.000000 15 H 3.912013 3.798070 2.410173 3.575344 0.000000 16 H 4.098464 2.492714 3.575344 2.410173 2.497664 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 -0.410717 0.648233 0.000023 2 6 0 0.410717 -0.648233 0.000023 3 6 0 -0.410717 -1.920134 0.000066 4 6 0 -1.723586 -2.017723 -0.000073 5 6 0 1.723586 2.017723 -0.000073 6 6 0 0.410717 1.920134 0.000066 7 1 0 -1.059423 0.661175 -0.871776 8 1 0 1.059423 -0.661175 -0.871776 9 1 0 0.176053 -2.823003 0.000253 10 1 0 -2.208991 -2.975106 -0.000085 11 1 0 2.208991 2.975106 -0.000085 12 1 0 -0.176053 2.823003 0.000253 13 1 0 2.371394 1.162955 -0.000264 14 1 0 -2.371394 -1.162955 -0.000264 15 1 0 1.059468 -0.661142 0.871778 16 1 0 -1.059468 0.661142 0.871778 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615721 1.6763730 1.4871718 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 217.1847347887 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) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.689070667 A.U. after 11 cycles Convg = 0.4436D-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 0.000002040 0.000002173 -0.000003317 2 6 -0.000002040 -0.000002173 -0.000003317 3 6 0.000005220 -0.000005630 0.000004154 4 6 -0.000002439 0.000002273 -0.000007918 5 6 0.000002439 -0.000002273 -0.000007918 6 6 -0.000005220 0.000005630 0.000004154 7 1 -0.000000065 -0.000003530 0.000002148 8 1 0.000000065 0.000003530 0.000002148 9 1 -0.000000835 0.000002907 -0.000002593 10 1 0.000000550 0.000001282 0.000003887 11 1 -0.000000550 -0.000001282 0.000003887 12 1 0.000000835 -0.000002907 -0.000002593 13 1 0.000002421 -0.000000544 0.000001587 14 1 -0.000002421 0.000000544 0.000001587 15 1 0.000002090 0.000001813 0.000002052 16 1 -0.000002090 -0.000001813 0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007918 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005785 RMS 0.000002028 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -4.63D-08 DEPred=-4.93D-08 R= 9.39D-01 Trust test= 9.39D-01 RLast= 2.67D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00237 0.00485 0.01262 0.01857 Eigenvalues --- 0.02681 0.02681 0.02768 0.03539 0.03705 Eigenvalues --- 0.04472 0.05092 0.05218 0.09320 0.09597 Eigenvalues --- 0.13010 0.13214 0.14348 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.21515 0.21988 Eigenvalues --- 0.22000 0.23766 0.27920 0.28519 0.35110 Eigenvalues --- 0.36862 0.37012 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37459 0.39402 Eigenvalues --- 0.53930 0.65833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.55539126D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.91279 0.07600 0.01214 0.00000 -0.00093 Iteration 1 RMS(Cart)= 0.00014110 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.79D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90033 0.00000 -0.00001 0.00000 -0.00001 2.90032 R2 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R3 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R4 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R5 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86122 R6 2.05366 0.00000 -0.00001 0.00000 -0.00001 2.05365 R7 2.05364 0.00000 0.00001 0.00000 0.00000 2.05364 R8 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R9 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R10 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R11 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R12 2.48781 0.00001 0.00000 0.00001 0.00001 2.48782 R13 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 A1 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A2 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A3 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A4 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A5 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A6 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A7 2.00340 0.00000 0.00000 0.00000 0.00000 2.00339 A8 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A9 1.90661 0.00000 0.00000 -0.00002 -0.00002 1.90660 A10 1.89006 0.00000 -0.00001 0.00003 0.00002 1.89007 A11 1.89006 0.00000 0.00000 0.00000 0.00000 1.89007 A12 1.86192 0.00000 0.00000 0.00001 0.00002 1.86193 A13 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A14 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A15 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 A16 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A17 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A18 2.02383 0.00000 0.00002 -0.00003 -0.00001 2.02381 A19 2.11423 0.00000 -0.00001 0.00002 0.00000 2.11424 A20 2.14512 0.00000 0.00000 0.00001 0.00001 2.14513 A21 2.02383 0.00000 0.00002 -0.00003 -0.00001 2.02381 A22 2.21843 0.00000 0.00001 0.00000 0.00001 2.21844 A23 1.99185 0.00000 -0.00001 0.00002 0.00001 1.99186 A24 2.07290 0.00000 0.00000 -0.00002 -0.00002 2.07288 D1 3.14153 0.00000 0.00007 -0.00004 0.00003 3.14156 D2 -1.01539 0.00000 0.00005 -0.00001 0.00004 -1.01535 D3 1.01526 0.00000 0.00006 -0.00002 0.00004 1.01530 D4 -1.01539 0.00000 0.00005 -0.00001 0.00004 -1.01535 D5 1.11087 0.00000 0.00004 0.00001 0.00005 1.11092 D6 3.14152 0.00000 0.00005 0.00000 0.00005 3.14158 D7 1.01526 0.00000 0.00006 -0.00002 0.00004 1.01530 D8 3.14152 0.00000 0.00005 0.00000 0.00005 3.14158 D9 -1.11101 0.00000 0.00006 0.00000 0.00005 -1.11096 D10 0.00017 0.00000 -0.00006 -0.00010 -0.00016 0.00001 D11 -3.14140 0.00000 -0.00006 -0.00014 -0.00020 3.14158 D12 -2.13507 0.00000 -0.00005 -0.00010 -0.00015 -2.13522 D13 1.00655 0.00000 -0.00006 -0.00014 -0.00019 1.00635 D14 2.13541 0.00000 -0.00005 -0.00013 -0.00018 2.13523 D15 -1.00616 0.00000 -0.00006 -0.00017 -0.00022 -1.00638 D16 0.00017 0.00000 -0.00006 -0.00010 -0.00016 0.00001 D17 -3.14140 0.00000 -0.00006 -0.00014 -0.00020 3.14158 D18 -2.13507 0.00000 -0.00005 -0.00010 -0.00015 -2.13522 D19 1.00655 0.00000 -0.00006 -0.00014 -0.00019 1.00635 D20 2.13541 0.00000 -0.00005 -0.00013 -0.00018 2.13523 D21 -1.00616 0.00000 -0.00006 -0.00017 -0.00022 -1.00638 D22 3.14153 0.00000 0.00001 0.00008 0.00009 -3.14157 D23 0.00003 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 D24 -0.00009 0.00000 0.00001 0.00012 0.00013 0.00004 D25 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 D26 3.14153 0.00000 0.00001 0.00008 0.00009 -3.14157 D27 -0.00009 0.00000 0.00001 0.00012 0.00013 0.00004 D28 0.00003 0.00000 -0.00001 -0.00004 -0.00006 -0.00003 D29 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.814266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5141 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0725 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0725 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7862 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2408 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.2408 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.2923 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.2926 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.6799 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7862 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2408 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.2408 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.2923 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.2926 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.6799 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1068 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.1247 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.7685 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.1367 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.9064 -DE/DX = 0.0 ! ! A18 A(10,4,14) 115.9569 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.1367 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.9064 -DE/DX = 0.0 ! ! A21 A(11,5,13) 115.9569 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1068 -DE/DX = 0.0 ! ! A23 A(1,6,12) 114.1247 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7685 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9964 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.1776 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 58.1701 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.1776 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 63.6483 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 179.9961 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 58.1701 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 179.9961 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -63.6562 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0096 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 180.0109 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.3305 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.6709 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 122.3498 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -57.6488 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0096 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 180.0109 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.3305 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.6709 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) 122.3498 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) -57.6488 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -180.0037 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.0016 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0051 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 180.0002 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -180.0037 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0051 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.0016 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371078 0.671711 -0.015914 2 6 0 -0.371078 -0.671711 -0.015914 3 6 0 -1.881239 -0.562621 -0.015871 4 6 0 -2.597772 0.541793 -0.016010 5 6 0 2.597772 -0.541793 -0.016010 6 6 0 1.881239 0.562621 -0.015871 7 1 0 0.070666 1.246810 -0.887713 8 1 0 -0.070666 -1.246810 -0.887713 9 1 0 -2.391010 -1.511097 -0.015683 10 1 0 -3.670625 0.507358 -0.016022 11 1 0 3.670625 -0.507358 -0.016022 12 1 0 2.391010 1.511097 -0.015683 13 1 0 2.159516 -1.520678 -0.016201 14 1 0 -2.159516 1.520678 -0.016201 15 1 0 -0.070615 -1.246834 0.855841 16 1 0 0.070615 1.246834 0.855841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534789 0.000000 3 C 2.568366 1.514096 0.000000 4 C 2.971691 2.535893 1.316491 0.000000 5 C 2.535893 2.971691 4.479059 5.307337 0.000000 6 C 1.514096 2.568366 3.927137 4.479059 1.316491 7 H 1.086748 2.153112 2.800729 2.894386 3.216400 8 H 2.153112 1.086748 2.122828 3.216400 2.894386 9 H 3.520480 2.187395 1.076788 2.063276 5.082075 10 H 4.045043 3.503885 2.084888 1.073406 6.355589 11 H 3.503885 4.045043 5.552139 6.355589 1.073406 12 H 2.187395 3.520480 4.748938 5.082075 2.063276 13 H 2.829325 2.669204 4.152779 5.185130 1.072513 14 H 2.669204 2.829325 2.101802 1.072513 5.185130 15 H 2.153106 1.086739 2.122825 3.216493 2.894390 16 H 1.086739 2.153106 2.800668 2.894390 3.216493 6 7 8 9 10 6 C 0.000000 7 H 2.122828 0.000000 8 H 2.800729 2.497622 0.000000 9 H 4.748938 3.798201 2.492846 0.000000 10 H 5.552139 3.912019 4.098372 2.389890 0.000000 11 H 2.084888 4.098372 3.912019 6.144177 7.411045 12 H 1.076788 2.492846 3.798201 5.656975 6.144177 13 H 2.101802 3.575167 2.410031 4.550536 6.172801 14 H 4.152779 2.410031 3.575167 3.040600 1.819414 15 H 2.800668 3.046014 1.743555 2.492714 4.098464 16 H 2.122825 1.743555 3.046014 3.798070 3.912013 11 12 13 14 15 11 H 0.000000 12 H 2.389890 0.000000 13 H 1.819414 3.040600 0.000000 14 H 6.172801 4.550536 5.282413 0.000000 15 H 3.912013 3.798070 2.410173 3.575344 0.000000 16 H 4.098464 2.492714 3.575344 2.410173 2.497664 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 -0.410717 0.648233 0.000023 2 6 0 0.410717 -0.648233 0.000023 3 6 0 -0.410717 -1.920134 0.000066 4 6 0 -1.723586 -2.017723 -0.000073 5 6 0 1.723586 2.017723 -0.000073 6 6 0 0.410717 1.920134 0.000066 7 1 0 -1.059423 0.661175 -0.871776 8 1 0 1.059423 -0.661175 -0.871776 9 1 0 0.176053 -2.823003 0.000253 10 1 0 -2.208991 -2.975106 -0.000085 11 1 0 2.208991 2.975106 -0.000085 12 1 0 -0.176053 2.823003 0.000253 13 1 0 2.371394 1.162955 -0.000264 14 1 0 -2.371394 -1.162955 -0.000264 15 1 0 1.059468 -0.661142 0.871778 16 1 0 -1.059468 0.661142 0.871778 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615721 1.6763730 1.4871718 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51286 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51821 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433068 0.253792 -0.068929 -0.005777 -0.070123 0.277198 2 C 0.253792 5.433068 0.277198 -0.070123 -0.005777 -0.068929 3 C -0.068929 0.277198 5.232694 0.547284 0.000026 0.003223 4 C -0.005777 -0.070123 0.547284 5.208949 -0.000006 0.000026 5 C -0.070123 -0.005777 0.000026 -0.000006 5.208949 0.547284 6 C 0.277198 -0.068929 0.003223 0.000026 0.547284 5.232694 7 H 0.384246 -0.043991 -0.000252 0.000897 0.000962 -0.048087 8 H -0.043991 0.384246 -0.048087 0.000962 0.000897 -0.000252 9 H 0.002377 -0.042504 0.404359 -0.044727 0.000003 -0.000038 10 H 0.000057 0.002532 -0.051214 0.397390 0.000000 0.000000 11 H 0.002532 0.000057 0.000000 0.000000 0.397390 -0.051214 12 H -0.042504 0.002377 -0.000038 0.000003 -0.044727 0.404359 13 H -0.002793 0.000772 0.000024 -0.000001 0.399107 -0.051210 14 H 0.000772 -0.002793 -0.051210 0.399107 -0.000001 0.000024 15 H -0.043992 0.384248 -0.048086 0.000964 0.000898 -0.000252 16 H 0.384248 -0.043992 -0.000252 0.000898 0.000964 -0.048086 7 8 9 10 11 12 1 C 0.384246 -0.043991 0.002377 0.000057 0.002532 -0.042504 2 C -0.043991 0.384246 -0.042504 0.002532 0.000057 0.002377 3 C -0.000252 -0.048087 0.404359 -0.051214 0.000000 -0.000038 4 C 0.000897 0.000962 -0.044727 0.397390 0.000000 0.000003 5 C 0.000962 0.000897 0.000003 0.000000 0.397390 -0.044727 6 C -0.048087 -0.000252 -0.000038 0.000000 -0.051214 0.404359 7 H 0.508630 -0.002966 -0.000004 -0.000017 -0.000051 -0.000714 8 H -0.002966 0.508630 -0.000714 -0.000051 -0.000017 -0.000004 9 H -0.000004 -0.000714 0.462465 -0.002737 0.000000 0.000000 10 H -0.000017 -0.000051 -0.002737 0.465043 0.000000 0.000000 11 H -0.000051 -0.000017 0.000000 0.000000 0.465043 -0.002737 12 H -0.000714 -0.000004 0.000000 0.000000 -0.002737 0.462465 13 H 0.000052 0.000415 0.000004 0.000000 -0.022281 0.002247 14 H 0.000415 0.000052 0.002247 -0.022281 0.000000 0.000004 15 H 0.003388 -0.029543 -0.000715 -0.000051 -0.000017 -0.000004 16 H -0.029543 0.003388 -0.000004 -0.000017 -0.000051 -0.000715 13 14 15 16 1 C -0.002793 0.000772 -0.043992 0.384248 2 C 0.000772 -0.002793 0.384248 -0.043992 3 C 0.000024 -0.051210 -0.048086 -0.000252 4 C -0.000001 0.399107 0.000964 0.000898 5 C 0.399107 -0.000001 0.000898 0.000964 6 C -0.051210 0.000024 -0.000252 -0.048086 7 H 0.000052 0.000415 0.003388 -0.029543 8 H 0.000415 0.000052 -0.029543 0.003388 9 H 0.000004 0.002247 -0.000715 -0.000004 10 H 0.000000 -0.022281 -0.000051 -0.000017 11 H -0.022281 0.000000 -0.000017 -0.000051 12 H 0.002247 0.000004 -0.000004 -0.000715 13 H 0.465836 0.000000 0.000414 0.000052 14 H 0.000000 0.465836 0.000052 0.000414 15 H 0.000414 0.000052 0.508627 -0.002966 16 H 0.000052 0.000414 -0.002966 0.508627 Mulliken atomic charges: 1 1 C -0.460181 2 C -0.460181 3 C -0.196740 4 C -0.435845 5 C -0.435845 6 C -0.196740 7 H 0.227033 8 H 0.227033 9 H 0.219990 10 H 0.211347 11 H 0.211347 12 H 0.219990 13 H 0.207363 14 H 0.207363 15 H 0.227034 16 H 0.227034 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006114 2 C -0.006114 3 C 0.023250 4 C -0.017136 5 C -0.017136 6 C 0.023250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8807 YY= -37.3698 ZZ= -42.4110 XY= -1.2250 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0065 YY= 1.5173 ZZ= -3.5238 XY= -1.2250 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0025 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0021 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.2051 YYYY= -667.1730 ZZZZ= -56.7001 XXXY= -147.3864 XXXZ= 0.0000 YYYX= -147.6181 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5206 XXZZ= -75.1799 YYZZ= -147.1506 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -64.0383 N-N= 2.171847347887D+02 E-N=-9.725155509408D+02 KE= 2.312755157555D+02 Symmetry A KE= 1.169602228438D+02 Symmetry B KE= 1.143152929117D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.371077856,0.67 171063,-0.0159139882|C,-0.371077856,-0.67171063,-0.0159139882|C,-1.881 2386418,-0.5626212368,-0.0158706305|C,-2.5977715437,0.541792788,-0.016 0097756|C,2.5977715437,-0.541792788,-0.0160097756|C,1.8812386418,0.562 6212368,-0.0158706305|H,0.070665658,1.2468099793,-0.8877130699|H,-0.07 0665658,-1.2468099793,-0.8877130699|H,-2.3910097641,-1.5110971825,-0.0 15683322|H,-3.6706248185,0.5073575676,-0.0160219615|H,3.6706248185,-0. 5073575676,-0.0160219615|H,2.3910097641,1.5110971825,-0.015683322|H,2. 1595163406,-1.5206778342,-0.0162007913|H,-2.1595163406,1.5206778342,-0 .0162007913|H,-0.0706151795,-1.2468339404,0.8558414693|H,0.0706151795, 1.2468339404,0.8558414693||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6890707|RMSD=4.436e-009|RMSF=3.165e-006|Dipole=0.,0.,-0.0000311|Quadru pole=0.4444258,2.175445,-2.6198708,0.336785,0.,0.|PG=C02 [X(C6H10)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:25:11 2012.