Entering Link 1 = C:\G09W\l1.exe PID= 2580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\pitopistart.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.80927 -0.31184 0.00817 H 2.34243 -1.23954 0.00817 C 1.67067 2.22507 -0.36651 C 2.39167 0.91651 -0.73991 H 3.42936 0.93509 -1.00024 C -0.49809 1.02337 0.00817 H -1.10671 1.13991 -0.86413 H -1.11745 1.04321 0.88046 C 0.17719 2.19834 0.00817 H -0.3629 2.82101 -0.67411 H 0.02433 2.54813 1.00776 C 0.26927 -0.31184 0.00817 H 2.34243 0.61587 0.00817 H 1.85851 -0.01119 -0.73991 H -0.26918 -1.23648 0.00939 H 2.20912 3.14972 -0.3683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,12) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 0.8077 estimate D2E/DX2 ! ! R5 R(3,4) 1.54 estimate D2E/DX2 ! ! R6 R(3,9) 1.54 estimate D2E/DX2 ! ! R7 R(3,16) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.07 estimate D2E/DX2 ! ! R9 R(4,13) 0.8077 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(6,7) 1.07 estimate D2E/DX2 ! ! R12 R(6,8) 1.07 estimate D2E/DX2 ! ! R13 R(6,9) 1.3552 estimate D2E/DX2 ! ! R14 R(6,12) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,11) 1.07 estimate D2E/DX2 ! ! R17 R(12,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,12) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,13) 120.2269 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.9977 estimate D2E/DX2 ! ! A4 A(12,1,13) 119.8865 estimate D2E/DX2 ! ! A5 A(12,1,14) 93.4951 estimate D2E/DX2 ! ! A6 A(13,1,14) 69.3237 estimate D2E/DX2 ! ! A7 A(4,3,9) 119.8865 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.8865 estimate D2E/DX2 ! ! A9 A(9,3,16) 120.2269 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.8865 estimate D2E/DX2 ! ! A11 A(3,4,13) 93.622 estimate D2E/DX2 ! ! A12 A(3,4,14) 120.2269 estimate D2E/DX2 ! ! A13 A(5,4,13) 106.9126 estimate D2E/DX2 ! ! A14 A(5,4,14) 119.8865 estimate D2E/DX2 ! ! A15 A(13,4,14) 69.3237 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 100.894 estimate D2E/DX2 ! ! A18 A(7,6,12) 112.2011 estimate D2E/DX2 ! ! A19 A(8,6,9) 105.8041 estimate D2E/DX2 ! ! A20 A(8,6,12) 107.7284 estimate D2E/DX2 ! ! A21 A(9,6,12) 120.2269 estimate D2E/DX2 ! ! A22 A(3,9,6) 119.8865 estimate D2E/DX2 ! ! A23 A(3,9,10) 108.9215 estimate D2E/DX2 ! ! A24 A(3,9,11) 111.1099 estimate D2E/DX2 ! ! A25 A(6,9,10) 104.6568 estimate D2E/DX2 ! ! A26 A(6,9,11) 102.2542 estimate D2E/DX2 ! ! A27 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A28 A(1,12,6) 119.8865 estimate D2E/DX2 ! ! A29 A(1,12,15) 120.2137 estimate D2E/DX2 ! ! A30 A(6,12,15) 119.8997 estimate D2E/DX2 ! ! A31 A(1,13,4) 110.6763 estimate D2E/DX2 ! ! A32 A(1,14,4) 110.6763 estimate D2E/DX2 ! ! D1 D(2,1,12,6) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,12,15) 0.0761 estimate D2E/DX2 ! ! D3 D(13,1,12,6) 0.0 estimate D2E/DX2 ! ! D4 D(13,1,12,15) -179.9239 estimate D2E/DX2 ! ! D5 D(14,1,12,6) -68.1052 estimate D2E/DX2 ! ! D6 D(14,1,12,15) 111.9709 estimate D2E/DX2 ! ! D7 D(2,1,13,4) 98.1485 estimate D2E/DX2 ! ! D8 D(12,1,13,4) -81.8515 estimate D2E/DX2 ! ! D9 D(14,1,13,4) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,14,4) -116.5705 estimate D2E/DX2 ! ! D11 D(12,1,14,4) 120.6991 estimate D2E/DX2 ! ! D12 D(13,1,14,4) 0.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,13) -68.1248 estimate D2E/DX2 ! ! D15 D(9,3,4,14) 0.0 estimate D2E/DX2 ! ! D16 D(16,3,4,5) 0.0 estimate D2E/DX2 ! ! D17 D(16,3,4,13) 111.8752 estimate D2E/DX2 ! ! D18 D(16,3,4,14) 180.0 estimate D2E/DX2 ! ! D19 D(4,3,9,6) 0.0 estimate D2E/DX2 ! ! D20 D(4,3,9,10) -120.3658 estimate D2E/DX2 ! ! D21 D(4,3,9,11) 118.9661 estimate D2E/DX2 ! ! D22 D(16,3,9,6) 180.0 estimate D2E/DX2 ! ! D23 D(16,3,9,10) 59.6342 estimate D2E/DX2 ! ! D24 D(16,3,9,11) -61.0339 estimate D2E/DX2 ! ! D25 D(3,4,13,1) 121.0156 estimate D2E/DX2 ! ! D26 D(5,4,13,1) -116.2259 estimate D2E/DX2 ! ! D27 D(14,4,13,1) 0.0 estimate D2E/DX2 ! ! D28 D(3,4,14,1) -81.8515 estimate D2E/DX2 ! ! D29 D(5,4,14,1) 98.1485 estimate D2E/DX2 ! ! D30 D(13,4,14,1) 0.0 estimate D2E/DX2 ! ! D31 D(7,6,9,3) -107.5846 estimate D2E/DX2 ! ! D32 D(7,6,9,10) 14.8883 estimate D2E/DX2 ! ! D33 D(7,6,9,11) 129.0544 estimate D2E/DX2 ! ! D34 D(8,6,9,3) 138.3824 estimate D2E/DX2 ! ! D35 D(8,6,9,10) -99.1447 estimate D2E/DX2 ! ! D36 D(8,6,9,11) 15.0214 estimate D2E/DX2 ! ! D37 D(12,6,9,3) 16.297 estimate D2E/DX2 ! ! D38 D(12,6,9,10) 138.7699 estimate D2E/DX2 ! ! D39 D(12,6,9,11) -107.064 estimate D2E/DX2 ! ! D40 D(7,6,12,1) 118.2964 estimate D2E/DX2 ! ! D41 D(7,6,12,15) -61.7795 estimate D2E/DX2 ! ! D42 D(8,6,12,1) -121.1435 estimate D2E/DX2 ! ! D43 D(8,6,12,15) 58.7807 estimate D2E/DX2 ! ! D44 D(9,6,12,1) 0.0 estimate D2E/DX2 ! ! D45 D(9,6,12,15) 179.9242 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.809269 -0.311836 0.008166 2 1 0 2.342433 -1.239541 0.008166 3 6 0 1.670672 2.225075 -0.366514 4 6 0 2.391675 0.916514 -0.739908 5 1 0 3.429357 0.935088 -1.000238 6 6 0 -0.498088 1.023365 0.008166 7 1 0 -1.106708 1.139906 -0.864130 8 1 0 -1.117447 1.043208 0.880462 9 6 0 0.177186 2.198343 0.008166 10 1 0 -0.362902 2.821006 -0.674106 11 1 0 0.024327 2.548133 1.007756 12 6 0 0.269269 -0.311836 0.008166 13 1 0 2.342433 0.615869 0.008166 14 1 0 1.858511 -0.011191 -0.739908 15 1 0 -0.269184 -1.236480 0.009394 16 1 0 2.209117 3.149723 -0.368298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 2.568173 3.548973 0.000000 4 C 1.551662 2.282677 1.540000 0.000000 5 H 2.279557 2.631975 2.271265 1.070000 0.000000 6 C 2.665832 3.631708 2.507591 2.986932 4.055798 7 H 3.372147 4.280098 3.023087 3.507708 4.542726 8 H 3.341065 4.235872 3.274961 3.867246 4.921600 9 C 2.994110 4.062922 1.540000 2.665832 3.631708 10 H 3.872793 4.926700 2.141301 3.349495 4.247856 11 H 3.516337 4.551843 2.168741 3.364647 4.269448 12 C 1.540000 2.271265 2.922368 2.563799 3.543706 13 H 1.070000 1.855410 1.783590 0.807730 1.516635 14 H 0.807730 1.517445 2.274993 1.070000 1.852234 15 H 2.274848 2.611619 3.985814 3.503856 4.406162 16 H 3.504853 4.407396 1.070000 2.271265 2.606328 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.355200 1.878715 1.941987 0.000000 10 H 1.927507 1.848094 2.479231 1.070000 0.000000 11 H 1.896580 2.601211 1.893318 1.070000 1.747303 12 C 1.540000 2.182148 2.126036 2.511867 3.268002 13 H 2.869601 3.596121 3.593646 2.681887 3.556257 14 H 2.680202 3.183234 3.548758 2.875501 3.600048 15 H 2.271410 2.666778 2.583658 3.463706 4.115720 16 H 3.462958 3.908952 4.130719 2.274993 2.610911 11 12 13 14 15 11 H 0.000000 12 C 3.039507 0.000000 13 H 3.179063 2.271265 0.000000 14 H 3.601208 1.782047 1.089495 0.000000 15 H 3.925070 1.070000 3.201834 2.567075 0.000000 16 H 2.651178 3.985866 2.565135 3.201936 5.052069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334667 -0.720621 0.266657 2 1 0 2.254686 -1.265074 0.311764 3 6 0 -0.001782 1.460718 0.040423 4 6 0 1.321900 0.736259 -0.267192 5 1 0 2.235382 1.291529 -0.313299 6 6 0 -1.304666 -0.676838 -0.105724 7 1 0 -1.760232 -0.732161 -1.072315 8 1 0 -1.966134 -1.093747 0.624719 9 6 0 -1.316513 0.661544 0.106782 10 1 0 -1.993772 1.046183 -0.626889 11 1 0 -1.762739 0.733564 1.076625 12 6 0 0.019475 -1.460444 -0.040803 13 1 0 1.325313 0.336101 0.434441 14 1 0 1.331254 -0.320463 -0.434976 15 1 0 0.022606 -2.517257 -0.208241 16 1 0 -0.004844 2.517618 0.207316 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0455636 4.3106107 2.4555211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.7194159918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -230.864616579 A.U. after 15 cycles Convg = 0.7880D-08 -V/T = 1.9916 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.25113 -11.24998 -11.15186 -11.15134 -11.13513 Alpha occ. eigenvalues -- -11.13482 -1.40893 -1.09668 -0.98003 -0.85687 Alpha occ. eigenvalues -- -0.84885 -0.73787 -0.72625 -0.68340 -0.64308 Alpha occ. eigenvalues -- -0.61952 -0.56686 -0.54628 -0.49237 -0.46149 Alpha occ. eigenvalues -- -0.43287 -0.31287 -0.17972 Alpha virt. eigenvalues -- 0.08453 0.21994 0.25130 0.27973 0.30788 Alpha virt. eigenvalues -- 0.32754 0.34287 0.38808 0.39077 0.41288 Alpha virt. eigenvalues -- 0.41597 0.44171 0.45548 0.46920 0.52506 Alpha virt. eigenvalues -- 0.58983 0.67358 0.73964 0.84451 0.86141 Alpha virt. eigenvalues -- 0.95214 0.97999 0.99159 0.99752 1.07736 Alpha virt. eigenvalues -- 1.11584 1.14366 1.14903 1.18616 1.22359 Alpha virt. eigenvalues -- 1.23340 1.27520 1.29236 1.33595 1.34739 Alpha virt. eigenvalues -- 1.35430 1.40770 1.43732 1.44002 1.46575 Alpha virt. eigenvalues -- 1.48440 1.56614 1.59937 1.63080 1.79473 Alpha virt. eigenvalues -- 1.96706 2.02597 2.05451 2.26668 2.32239 Alpha virt. eigenvalues -- 2.79280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.027052 0.384862 -0.098356 -0.117476 -0.024262 -0.085242 2 H 0.384862 0.366288 0.002357 -0.023959 -0.001305 0.000990 3 C -0.098356 0.002357 5.560630 0.427527 -0.016123 -0.067996 4 C -0.117476 -0.023959 0.427527 6.028669 0.385264 0.008852 5 H -0.024262 -0.001305 -0.016123 0.385264 0.366891 -0.000181 6 C -0.085242 0.000990 -0.067996 0.008852 -0.000181 5.575216 7 H 0.002521 -0.000003 -0.000508 0.001015 0.000000 0.396892 8 H 0.000645 -0.000034 0.003888 -0.000225 0.000003 0.411172 9 C 0.008831 -0.000180 0.338263 -0.085405 0.000986 0.049986 10 H -0.000226 0.000003 -0.062508 0.000503 -0.000032 -0.077766 11 H 0.001002 0.000000 -0.044293 0.002605 -0.000004 -0.086335 12 C 0.430619 -0.016211 0.001140 -0.099022 0.002401 0.336938 13 H 0.147892 -0.004018 -0.158297 0.003561 -0.015841 -0.000390 14 H 0.001672 -0.015673 0.039642 0.148493 -0.004156 -0.001398 15 H -0.032247 -0.000504 0.000093 0.001858 -0.000023 -0.031484 16 H 0.001867 -0.000023 0.400247 -0.032679 -0.000519 0.002204 7 8 9 10 11 12 1 C 0.002521 0.000645 0.008831 -0.000226 0.001002 0.430619 2 H -0.000003 -0.000034 -0.000180 0.000003 0.000000 -0.016211 3 C -0.000508 0.003888 0.338263 -0.062508 -0.044293 0.001140 4 C 0.001015 -0.000225 -0.085405 0.000503 0.002605 -0.099022 5 H 0.000000 0.000003 0.000986 -0.000032 -0.000004 0.002401 6 C 0.396892 0.411172 0.049986 -0.077766 -0.086335 0.336938 7 H 0.554128 -0.035941 -0.091364 -0.005919 0.005424 -0.042707 8 H -0.035941 0.549390 -0.073282 -0.002872 -0.006025 -0.064521 9 C -0.091364 -0.073282 5.574450 0.411091 0.396662 -0.066891 10 H -0.005919 -0.002872 0.411091 0.554282 -0.035939 0.004011 11 H 0.005424 -0.006025 0.396662 -0.035939 0.549718 -0.000335 12 C -0.042707 -0.064521 -0.066891 0.004011 -0.000335 5.560024 13 H -0.000715 0.000887 -0.001311 -0.000771 0.001278 0.039050 14 H 0.001346 -0.000771 -0.000456 0.000901 -0.000683 -0.158792 15 H 0.000537 -0.001831 0.002187 -0.000053 -0.000080 0.400289 16 H -0.000087 -0.000051 -0.031018 -0.001749 0.000523 0.000095 13 14 15 16 1 C 0.147892 0.001672 -0.032247 0.001867 2 H -0.004018 -0.015673 -0.000504 -0.000023 3 C -0.158297 0.039642 0.000093 0.400247 4 C 0.003561 0.148493 0.001858 -0.032679 5 H -0.015841 -0.004156 -0.000023 -0.000519 6 C -0.000390 -0.001398 -0.031484 0.002204 7 H -0.000715 0.001346 0.000537 -0.000087 8 H 0.000887 -0.000771 -0.001831 -0.000051 9 C -0.001311 -0.000456 0.002187 -0.031018 10 H -0.000771 0.000901 -0.000053 -0.001749 11 H 0.001278 -0.000683 -0.000080 0.000523 12 C 0.039050 -0.158792 0.400289 0.000095 13 H 0.809685 -0.272227 -0.000481 0.001515 14 H -0.272227 0.811113 0.001523 -0.000487 15 H -0.000481 0.001523 0.444231 0.000000 16 H 0.001515 -0.000487 0.000000 0.444525 Mulliken atomic charges: 1 1 C -0.649154 2 H 0.307409 3 C -0.325706 4 C -0.649580 5 H 0.306900 6 C -0.431459 7 H 0.215380 8 H 0.219566 9 C -0.432551 10 H 0.217042 11 H 0.216483 12 C -0.326089 13 H 0.450183 14 H 0.449952 15 H 0.215987 16 H 0.215638 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.108207 3 C -0.110068 4 C 0.107503 6 C 0.003487 9 C 0.000973 12 C -0.110102 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 552.9779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8220 Y= -0.0009 Z= 0.0109 Tot= 2.8220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8225 YY= -40.2303 ZZ= -43.1573 XY= 0.0716 XZ= -0.0146 YZ= 0.7736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2476 YY= -2.1603 ZZ= -5.0873 XY= 0.0716 XZ= -0.0146 YZ= 0.7736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2699 YYY= 0.0063 ZZZ= 0.0427 XYY= 6.1228 XXY= -0.0161 XXZ= -0.0039 XZZ= -2.6431 YZZ= -0.0035 YYZ= 0.0795 XYZ= -0.4688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.2387 YYYY= -303.3995 ZZZZ= -66.7282 XXXY= 0.0613 XXXZ= 0.1243 YYYX= 0.2819 YYYZ= 6.8542 ZZZX= -0.0650 ZZZY= 1.8212 XXYY= -106.4648 XXZZ= -72.1855 YYZZ= -73.8776 XXYZ= -3.6704 YYXZ= -0.2267 ZZXY= 0.0492 N-N= 2.417194159918D+02 E-N=-1.020640482650D+03 KE= 2.328088411198D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.190508631 -0.285797960 0.388913172 2 1 0.010697257 0.009815463 0.008704091 3 6 -0.009818316 -0.052658440 -0.029787095 4 6 0.059100988 0.360854995 -0.367792908 5 1 -0.005372223 -0.012455407 -0.009502186 6 6 -0.050097855 -0.155830751 -0.016307126 7 1 -0.023642770 -0.028726152 -0.008286002 8 1 -0.020158165 -0.011041497 0.004174553 9 6 0.113094505 0.119631977 0.008104188 10 1 0.001637060 0.026043946 -0.001103907 11 1 0.012271431 0.030633272 0.009306247 12 6 0.047892344 0.030716126 0.022527771 13 1 0.081697631 -0.077703945 0.578301331 14 1 -0.036079421 0.051919796 -0.585888164 15 1 0.007837519 -0.002437623 0.016145609 16 1 0.001448648 -0.002963801 -0.017509576 ------------------------------------------------------------------- Cartesian Forces: Max 0.585888164 RMS 0.164532557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.501495081 RMS 0.082197502 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00286 0.00962 0.01820 Eigenvalues --- 0.02278 0.02737 0.03849 0.04245 0.05504 Eigenvalues --- 0.05625 0.06192 0.06447 0.10273 0.10591 Eigenvalues --- 0.10644 0.11306 0.12450 0.12837 0.13708 Eigenvalues --- 0.13849 0.16000 0.16000 0.19262 0.21905 Eigenvalues --- 0.23911 0.27256 0.27761 0.28351 0.28519 Eigenvalues --- 0.36571 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51737 Eigenvalues --- 0.60915 1.013351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80174766D-01 EMin= 2.36824067D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.03106875 RMS(Int)= 0.00056579 Iteration 2 RMS(Cart)= 0.00041614 RMS(Int)= 0.00015383 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00318 0.00000 -0.00178 -0.00178 2.02023 R2 2.91018 -0.06381 0.00000 -0.04132 -0.04137 2.86881 R3 2.02201 0.12457 0.00000 0.07101 0.07099 2.09300 R4 1.52639 0.50150 0.00000 0.16015 0.16034 1.68673 R5 2.91018 -0.06359 0.00000 -0.04104 -0.04109 2.86908 R6 2.91018 -0.00855 0.00000 -0.00984 -0.00989 2.90029 R7 2.02201 -0.00180 0.00000 -0.00101 -0.00101 2.02100 R8 2.02201 -0.00311 0.00000 -0.00174 -0.00174 2.02027 R9 1.52639 0.50044 0.00000 0.15980 0.15998 1.68637 R10 2.02201 0.12495 0.00000 0.07126 0.07126 2.09327 R11 2.02201 0.01707 0.00000 0.00955 0.00955 2.03155 R12 2.02201 0.01487 0.00000 0.00831 0.00831 2.03032 R13 2.56096 0.21640 0.00000 0.09888 0.09888 2.65984 R14 2.91018 -0.00803 0.00000 -0.00963 -0.00968 2.90050 R15 2.02201 0.01503 0.00000 0.00841 0.00841 2.03041 R16 2.02201 0.01696 0.00000 0.00948 0.00948 2.03149 R17 2.02201 -0.00182 0.00000 -0.00102 -0.00102 2.02099 A1 2.09241 0.01505 0.00000 0.00894 0.00880 2.10122 A2 2.09836 -0.01201 0.00000 -0.01046 -0.01076 2.08760 A3 1.86746 0.01073 0.00000 0.00125 0.00127 1.86874 A4 2.09241 -0.00304 0.00000 0.00153 0.00146 2.09387 A5 1.63180 -0.02127 0.00000 0.00133 0.00142 1.63322 A6 1.20993 0.03782 0.00000 0.02419 0.02414 1.23407 A7 2.09241 0.01686 0.00000 0.00967 0.00964 2.10206 A8 2.09241 -0.01606 0.00000 -0.01051 -0.01050 2.08191 A9 2.09836 -0.00080 0.00000 0.00085 0.00086 2.09922 A10 2.09241 0.01535 0.00000 0.00910 0.00897 2.10139 A11 1.63401 -0.02244 0.00000 0.00044 0.00054 1.63455 A12 2.09836 -0.00387 0.00000 0.00096 0.00090 2.09926 A13 1.86598 0.01097 0.00000 0.00138 0.00139 1.86737 A14 2.09241 -0.01148 0.00000 -0.01005 -0.01034 2.08207 A15 1.20993 0.03792 0.00000 0.02416 0.02413 1.23405 A16 1.91063 -0.00739 0.00000 -0.00739 -0.00763 1.90301 A17 1.76093 0.00539 0.00000 0.01718 0.01729 1.77822 A18 1.95828 0.00159 0.00000 -0.01109 -0.01128 1.94700 A19 1.84663 0.03130 0.00000 0.01416 0.01397 1.86060 A20 1.88022 -0.02664 0.00000 -0.00834 -0.00823 1.87198 A21 2.09836 -0.00168 0.00000 -0.00316 -0.00307 2.09529 A22 2.09241 0.00080 0.00000 -0.00215 -0.00207 2.09035 A23 1.90104 -0.03080 0.00000 -0.01120 -0.01109 1.88995 A24 1.93923 0.00466 0.00000 -0.00852 -0.00872 1.93052 A25 1.82661 0.03468 0.00000 0.01704 0.01685 1.84346 A26 1.78467 0.00039 0.00000 0.01361 0.01372 1.79839 A27 1.91063 -0.00751 0.00000 -0.00733 -0.00756 1.90308 A28 2.09241 0.01748 0.00000 0.00982 0.00979 2.10220 A29 2.09813 -0.01690 0.00000 -0.01095 -0.01094 2.08719 A30 2.09264 -0.00059 0.00000 0.00114 0.00115 2.09380 A31 1.93167 -0.03729 0.00000 -0.02393 -0.02392 1.90775 A32 1.93167 -0.03845 0.00000 -0.02442 -0.02439 1.90728 D1 3.14159 0.01838 0.00000 0.00641 0.00620 -3.13539 D2 0.00133 0.02087 0.00000 0.00523 0.00500 0.00633 D3 0.00000 0.05385 0.00000 0.04013 0.04003 0.04003 D4 -3.14026 0.05633 0.00000 0.03895 0.03883 -3.10143 D5 -1.18866 0.02193 0.00000 0.01141 0.01131 -1.17735 D6 1.95426 0.02442 0.00000 0.01023 0.01010 1.96436 D7 1.71301 0.04439 0.00000 0.02445 0.02401 1.73702 D8 -1.42858 0.00880 0.00000 -0.00939 -0.00956 -1.43814 D9 0.00000 0.00777 0.00000 0.00690 0.00676 0.00676 D10 -2.03454 0.00420 0.00000 0.00272 0.00255 -2.03199 D11 2.10660 -0.00637 0.00000 -0.00780 -0.00789 2.09871 D12 0.00000 -0.00586 0.00000 -0.00521 -0.00544 -0.00544 D13 -3.14159 0.01811 0.00000 0.00621 0.00600 -3.13559 D14 -1.18900 0.02129 0.00000 0.01086 0.01074 -1.17826 D15 0.00000 0.05276 0.00000 0.03921 0.03911 0.03911 D16 0.00000 0.02095 0.00000 0.00525 0.00502 0.00502 D17 1.95259 0.02414 0.00000 0.00990 0.00976 1.96235 D18 3.14159 0.05560 0.00000 0.03825 0.03813 -3.10347 D19 0.00000 0.03232 0.00000 0.00831 0.00806 0.00806 D20 -2.10078 0.01103 0.00000 -0.00370 -0.00382 -2.10460 D21 2.07635 0.03752 0.00000 0.01805 0.01784 2.09419 D22 -3.14159 0.02947 0.00000 0.00927 0.00905 -3.13254 D23 1.04081 0.00818 0.00000 -0.00274 -0.00283 1.03798 D24 -1.06524 0.03467 0.00000 0.01901 0.01883 -1.04641 D25 2.11212 -0.00682 0.00000 -0.00805 -0.00816 2.10397 D26 -2.02852 0.00369 0.00000 0.00232 0.00214 -2.02638 D27 0.00000 -0.00586 0.00000 -0.00521 -0.00545 -0.00545 D28 -1.42858 0.00958 0.00000 -0.00873 -0.00890 -1.43747 D29 1.71301 0.04423 0.00000 0.02427 0.02385 1.73686 D30 0.00000 0.00777 0.00000 0.00690 0.00676 0.00676 D31 -1.87771 0.02491 0.00000 0.00745 0.00733 -1.87037 D32 0.25985 0.01366 0.00000 0.00546 0.00539 0.26524 D33 2.25242 0.01794 0.00000 0.00874 0.00874 2.26117 D34 2.41523 0.02031 0.00000 0.00394 0.00375 2.41897 D35 -1.73040 0.00906 0.00000 0.00196 0.00180 -1.72860 D36 0.26217 0.01333 0.00000 0.00524 0.00515 0.26733 D37 0.28444 0.03043 0.00000 0.00518 0.00495 0.28939 D38 2.42199 0.01919 0.00000 0.00320 0.00301 2.42500 D39 -1.86862 0.02346 0.00000 0.00648 0.00636 -1.86226 D40 2.06466 0.03820 0.00000 0.01878 0.01858 2.08324 D41 -1.07826 0.03570 0.00000 0.01995 0.01977 -1.05848 D42 -2.11435 0.01234 0.00000 -0.00271 -0.00283 -2.11719 D43 1.02592 0.00985 0.00000 -0.00154 -0.00164 1.02428 D44 0.00000 0.03059 0.00000 0.00706 0.00682 0.00682 D45 3.14027 0.02810 0.00000 0.00822 0.00802 -3.13490 Item Value Threshold Converged? Maximum Force 0.501495 0.000450 NO RMS Force 0.082198 0.000300 NO Maximum Displacement 0.111195 0.001800 NO RMS Displacement 0.031118 0.001200 NO Predicted change in Energy=-1.958675D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.781215 -0.340841 0.025582 2 1 0 2.315977 -1.266538 0.024023 3 6 0 1.682354 2.240934 -0.374197 4 6 0 2.399116 0.957701 -0.754541 5 1 0 3.436281 0.973639 -1.013317 6 6 0 -0.505851 0.997486 0.009604 7 1 0 -1.122262 1.093060 -0.865976 8 1 0 -1.132690 1.006794 0.882140 9 6 0 0.195365 2.217900 0.005068 10 1 0 -0.336560 2.854697 -0.677563 11 1 0 0.054590 2.582263 1.006609 12 6 0 0.263174 -0.330826 0.015582 13 1 0 2.340551 0.614215 0.067008 14 1 0 1.844567 -0.000262 -0.797028 15 1 0 -0.270983 -1.257334 0.012821 16 1 0 2.225077 3.162458 -0.372313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069059 0.000000 3 C 2.614413 3.586420 0.000000 4 C 1.636034 2.358032 1.518254 0.000000 5 H 2.355082 2.711004 2.256273 1.069078 0.000000 6 C 2.649914 3.617834 2.545920 3.004054 4.072756 7 H 3.358739 4.263952 3.070070 3.525741 4.562487 8 H 3.322748 4.218733 3.320536 3.892916 4.946651 9 C 3.010398 4.079051 1.534767 2.649836 3.617849 10 H 3.897543 4.951035 2.131842 3.329931 4.229118 11 H 3.533862 4.570843 2.161654 3.352261 4.254833 12 C 1.518107 2.256020 2.963097 2.610678 3.581741 13 H 1.107567 1.881405 1.809447 0.892387 1.580162 14 H 0.892577 1.581077 2.286495 1.107711 1.878515 15 H 2.247585 2.587001 4.025318 3.553119 4.446797 16 H 3.553651 4.447622 1.069467 2.244402 2.582408 6 7 8 9 10 6 C 0.000000 7 H 1.075052 0.000000 8 H 1.074399 1.750274 0.000000 9 C 1.407528 1.939103 1.999940 0.000000 10 H 1.987483 1.938090 2.545828 1.074448 0.000000 11 H 1.954387 2.666323 1.976671 1.075017 1.750329 12 C 1.534877 2.173483 2.118629 2.549649 3.314768 13 H 2.872664 3.618125 3.589146 2.679079 3.569463 14 H 2.677802 3.162623 3.563402 2.878102 3.594771 15 H 2.267021 2.649776 2.573817 3.506392 4.170099 16 H 3.505843 3.966206 4.182719 2.270317 2.598053 11 12 13 14 15 11 H 0.000000 12 C 3.084109 0.000000 13 H 3.159380 2.282815 0.000000 14 H 3.623059 1.808428 1.170530 0.000000 15 H 3.979461 1.069462 3.213370 2.590683 0.000000 16 H 2.636108 4.025240 2.588412 3.213716 5.090501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324512 -0.760796 0.273622 2 1 0 2.245932 -1.301248 0.315856 3 6 0 -0.000346 1.481082 0.041476 4 6 0 1.309109 0.780634 -0.274431 5 1 0 2.222411 1.334687 -0.317260 6 6 0 -1.296858 -0.704727 -0.110193 7 1 0 -1.747899 -0.778650 -1.083248 8 1 0 -1.958889 -1.137920 0.616713 9 6 0 -1.310819 0.685252 0.110936 10 1 0 -1.988673 1.087593 -0.619184 11 1 0 -1.754535 0.771250 1.086324 12 6 0 0.025595 -1.480748 -0.041226 13 1 0 1.316307 0.324848 0.492748 14 1 0 1.323008 -0.305043 -0.493829 15 1 0 0.035519 -2.535863 -0.215529 16 1 0 -0.000335 2.536162 0.216304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8165765 4.3533644 2.4192249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.9102887716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.050448089 A.U. after 16 cycles Convg = 0.4987D-08 -V/T = 1.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.153214720 -0.174288047 0.212074000 2 1 0.011731858 0.008619831 0.005072336 3 6 -0.007928992 -0.051523588 -0.032423533 4 6 0.025205570 0.247651411 -0.191666824 5 1 -0.003021891 -0.013287698 -0.006423397 6 6 -0.027391090 -0.103667675 -0.013939395 7 1 -0.017957881 -0.021536430 -0.005251250 8 1 -0.015253591 -0.005333624 0.002814220 9 6 0.078977732 0.074130225 0.007232798 10 1 -0.001024686 0.018019533 -0.000102324 11 1 0.008633766 0.023295576 0.006208144 12 6 0.048288031 0.028270070 0.024778155 13 1 0.065009900 -0.050552192 0.385169363 14 1 -0.020139325 0.024893368 -0.392345611 15 1 0.006525611 -0.002180410 0.012256962 16 1 0.001559709 -0.002510349 -0.013453646 ------------------------------------------------------------------- Cartesian Forces: Max 0.392345611 RMS 0.106216516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.312959806 RMS 0.052606357 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-1.96D-01 R= 9.49D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01 Trust test= 9.49D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05386568 RMS(Int)= 0.01717834 Iteration 2 RMS(Cart)= 0.01459158 RMS(Int)= 0.00090698 Iteration 3 RMS(Cart)= 0.00011411 RMS(Int)= 0.00089542 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00089542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02023 -0.00160 -0.00356 0.00000 -0.00356 2.01667 R2 2.86881 -0.05991 -0.08274 0.00000 -0.08308 2.78573 R3 2.09300 0.08184 0.14198 0.00000 0.14182 2.23481 R4 1.68673 0.31296 0.32068 0.00000 0.32180 2.00853 R5 2.86908 -0.05954 -0.08219 0.00000 -0.08250 2.78658 R6 2.90029 -0.00978 -0.01978 0.00000 -0.02010 2.88019 R7 2.02100 -0.00140 -0.00202 0.00000 -0.00202 2.01898 R8 2.02027 -0.00157 -0.00348 0.00000 -0.00348 2.01678 R9 1.68637 0.31238 0.31996 0.00000 0.32101 2.00738 R10 2.09327 0.08220 0.14253 0.00000 0.14249 2.23577 R11 2.03155 0.01266 0.01909 0.00000 0.01909 2.05065 R12 2.03032 0.01114 0.01663 0.00000 0.01663 2.04695 R13 2.65984 0.13908 0.19777 0.00000 0.19771 2.85755 R14 2.90050 -0.00946 -0.01936 0.00000 -0.01971 2.88079 R15 2.03041 0.01125 0.01681 0.00000 0.01681 2.04722 R16 2.03149 0.01255 0.01896 0.00000 0.01896 2.05045 R17 2.02099 -0.00140 -0.00203 0.00000 -0.00203 2.01896 A1 2.10122 0.01323 0.01761 0.00000 0.01677 2.11799 A2 2.08760 -0.01401 -0.02151 0.00000 -0.02306 2.06454 A3 1.86874 0.00281 0.00255 0.00000 0.00264 1.87137 A4 2.09387 -0.00015 0.00292 0.00000 0.00240 2.09628 A5 1.63322 -0.01015 0.00285 0.00000 0.00338 1.63660 A6 1.23407 0.03229 0.04829 0.00000 0.04801 1.28208 A7 2.10206 0.01478 0.01929 0.00000 0.01914 2.12120 A8 2.08191 -0.01379 -0.02101 0.00000 -0.02094 2.06097 A9 2.09922 -0.00099 0.00172 0.00000 0.00180 2.10101 A10 2.10139 0.01341 0.01794 0.00000 0.01715 2.11853 A11 1.63455 -0.01103 0.00108 0.00000 0.00163 1.63619 A12 2.09926 -0.00073 0.00181 0.00000 0.00138 2.10064 A13 1.86737 0.00299 0.00279 0.00000 0.00285 1.87022 A14 2.08207 -0.01356 -0.02069 0.00000 -0.02222 2.05985 A15 1.23405 0.03234 0.04825 0.00000 0.04802 1.28208 A16 1.90301 -0.00680 -0.01525 0.00000 -0.01667 1.88633 A17 1.77822 0.00795 0.03458 0.00000 0.03524 1.81346 A18 1.94700 -0.00188 -0.02256 0.00000 -0.02362 1.92337 A19 1.86060 0.01900 0.02794 0.00000 0.02682 1.88742 A20 1.87198 -0.01313 -0.01646 0.00000 -0.01576 1.85622 A21 2.09529 -0.00415 -0.00613 0.00000 -0.00571 2.08958 A22 2.09035 -0.00269 -0.00414 0.00000 -0.00375 2.08659 A23 1.88995 -0.01630 -0.02218 0.00000 -0.02150 1.86844 A24 1.93052 0.00070 -0.01743 0.00000 -0.01853 1.91199 A25 1.84346 0.02172 0.03370 0.00000 0.03259 1.87605 A26 1.79839 0.00423 0.02745 0.00000 0.02815 1.82654 A27 1.90308 -0.00678 -0.01511 0.00000 -0.01649 1.88658 A28 2.10220 0.01512 0.01958 0.00000 0.01940 2.12160 A29 2.08719 -0.01445 -0.02188 0.00000 -0.02179 2.06539 A30 2.09380 -0.00067 0.00230 0.00000 0.00239 2.09619 A31 1.90775 -0.03204 -0.04783 0.00000 -0.04774 1.86001 A32 1.90728 -0.03267 -0.04878 0.00000 -0.04859 1.85869 D1 -3.13539 0.01281 0.01240 0.00000 0.01117 -3.12423 D2 0.00633 0.01253 0.01000 0.00000 0.00863 0.01496 D3 0.04003 0.04514 0.08007 0.00000 0.07942 0.11946 D4 -3.10143 0.04486 0.07766 0.00000 0.07689 -3.02454 D5 -1.17735 0.01354 0.02261 0.00000 0.02195 -1.15541 D6 1.96436 0.01326 0.02021 0.00000 0.01941 1.98378 D7 1.73702 0.03055 0.04801 0.00000 0.04535 1.78237 D8 -1.43814 -0.00100 -0.01913 0.00000 -0.02008 -1.45822 D9 0.00676 0.00678 0.01352 0.00000 0.01275 0.01950 D10 -2.03199 0.00395 0.00510 0.00000 0.00414 -2.02785 D11 2.09871 -0.00699 -0.01578 0.00000 -0.01621 2.08250 D12 -0.00544 -0.00625 -0.01089 0.00000 -0.01206 -0.01751 D13 -3.13559 0.01262 0.01201 0.00000 0.01080 -3.12479 D14 -1.17826 0.01306 0.02149 0.00000 0.02077 -1.15749 D15 0.03911 0.04431 0.07822 0.00000 0.07755 0.11666 D16 0.00502 0.01259 0.01004 0.00000 0.00869 0.01371 D17 1.96235 0.01303 0.01952 0.00000 0.01867 1.98102 D18 -3.10347 0.04428 0.07625 0.00000 0.07544 -3.02802 D19 0.00806 0.01901 0.01612 0.00000 0.01463 0.02269 D20 -2.10460 0.00548 -0.00765 0.00000 -0.00837 -2.11297 D21 2.09419 0.02342 0.03567 0.00000 0.03439 2.12857 D22 -3.13254 0.01905 0.01810 0.00000 0.01680 -3.11574 D23 1.03798 0.00552 -0.00566 0.00000 -0.00620 1.03178 D24 -1.04641 0.02346 0.03766 0.00000 0.03655 -1.00986 D25 2.10397 -0.00732 -0.01631 0.00000 -0.01678 2.08718 D26 -2.02638 0.00351 0.00428 0.00000 0.00329 -2.02309 D27 -0.00545 -0.00626 -0.01089 0.00000 -0.01208 -0.01752 D28 -1.43747 -0.00040 -0.01779 0.00000 -0.01872 -1.45619 D29 1.73686 0.03043 0.04769 0.00000 0.04510 1.78196 D30 0.00676 0.00677 0.01351 0.00000 0.01273 0.01949 D31 -1.87037 0.01423 0.01467 0.00000 0.01402 -1.85635 D32 0.26524 0.00899 0.01078 0.00000 0.01033 0.27557 D33 2.26117 0.01152 0.01748 0.00000 0.01749 2.27865 D34 2.41897 0.01145 0.00749 0.00000 0.00635 2.42532 D35 -1.72860 0.00622 0.00360 0.00000 0.00265 -1.72595 D36 0.26733 0.00874 0.01031 0.00000 0.00981 0.27714 D37 0.28939 0.01573 0.00990 0.00000 0.00859 0.29798 D38 2.42500 0.01050 0.00601 0.00000 0.00489 2.42989 D39 -1.86226 0.01302 0.01272 0.00000 0.01205 -1.85020 D40 2.08324 0.02399 0.03715 0.00000 0.03589 2.11913 D41 -1.05848 0.02427 0.03955 0.00000 0.03847 -1.02002 D42 -2.11719 0.00637 -0.00567 0.00000 -0.00641 -2.12360 D43 1.02428 0.00664 -0.00327 0.00000 -0.00384 1.02044 D44 0.00682 0.01781 0.01364 0.00000 0.01223 0.01905 D45 -3.13490 0.01809 0.01604 0.00000 0.01480 -3.12009 Item Value Threshold Converged? Maximum Force 0.312960 0.000450 NO RMS Force 0.052606 0.000300 NO Maximum Displacement 0.226024 0.001800 NO RMS Displacement 0.062491 0.001200 NO Predicted change in Energy=-1.384503D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724177 -0.398170 0.056520 2 1 0 2.261385 -1.320265 0.052655 3 6 0 1.705671 2.273032 -0.389577 4 6 0 2.414071 1.039988 -0.779712 5 1 0 3.450001 1.051603 -1.036042 6 6 0 -0.521183 0.945636 0.013186 7 1 0 -1.153208 0.997654 -0.867385 8 1 0 -1.161796 0.934642 0.886576 9 6 0 0.231735 2.256928 -0.001985 10 1 0 -0.283843 2.920510 -0.685706 11 1 0 0.116041 2.651498 1.002139 12 6 0 0.250556 -0.368921 0.030345 13 1 0 2.335242 0.605946 0.186615 14 1 0 1.819737 0.025765 -0.913445 15 1 0 -0.275060 -1.299024 0.021245 16 1 0 2.256393 3.188523 -0.381928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067177 0.000000 3 C 2.708258 3.662809 0.000000 4 C 1.800981 2.507377 1.474596 0.000000 5 H 2.504796 2.867722 2.225420 1.067236 0.000000 6 C 2.617124 3.588671 2.623562 3.041925 4.108822 7 H 3.328854 4.228317 3.166714 3.568607 4.606613 8 H 3.285456 4.183085 3.412070 3.946446 4.997881 9 C 3.046367 4.113244 1.524131 2.616943 3.588777 10 H 3.949263 5.000754 2.113076 3.289976 4.190124 11 H 3.575020 4.612908 2.146400 3.324590 4.222456 12 C 1.474144 2.224633 3.045260 2.705922 3.659443 13 H 1.182613 1.932276 1.872840 1.062258 1.713531 14 H 1.062866 1.714701 2.310337 1.183116 1.930061 15 H 2.193110 2.536729 4.105077 3.652935 4.529833 16 H 3.652377 4.529687 1.068400 2.190731 2.533574 6 7 8 9 10 6 C 0.000000 7 H 1.085156 0.000000 8 H 1.083197 1.755113 0.000000 9 C 1.512152 2.062221 2.116580 0.000000 10 H 2.108294 2.118060 2.680772 1.083345 0.000000 11 H 2.072208 2.800234 2.143319 1.085051 1.755305 12 C 1.524446 2.154993 2.104078 2.626115 3.408616 13 H 2.881776 3.665192 3.581517 2.680681 3.602465 14 H 2.680432 3.128113 3.599398 2.886277 3.585590 15 H 2.258128 2.614486 2.554283 3.591960 4.278355 16 H 3.591878 4.081783 4.286385 2.260855 2.572336 11 12 13 14 15 11 H 0.000000 12 C 3.175753 0.000000 13 H 3.126374 2.306665 0.000000 14 H 3.669674 1.873191 1.346286 0.000000 15 H 4.089222 1.068385 3.235728 2.648941 0.000000 16 H 2.604830 4.104724 2.645593 3.236698 5.168064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316765 -0.820465 -0.283416 2 1 0 -2.248419 -1.339576 -0.320989 3 6 0 0.020912 1.522057 -0.042847 4 6 0 -1.269444 0.887914 0.284683 5 1 0 -2.173335 1.454109 0.322062 6 6 0 1.269021 -0.779968 0.118339 7 1 0 1.708485 -0.900066 1.103231 8 1 0 1.924323 -1.253973 -0.602227 9 6 0 1.310345 0.712966 -0.118395 10 1 0 1.995291 1.138502 0.605072 11 1 0 1.750469 0.822493 -1.104108 12 6 0 -0.061014 -1.520933 0.041444 13 1 0 -1.294778 0.315927 -0.610069 14 1 0 -1.311292 -0.248192 0.612216 15 1 0 -0.100176 -2.572349 0.227019 16 1 0 0.031109 2.573699 -0.231056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436309 4.3976405 2.3448175 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1241881685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.257100904 A.U. after 16 cycles Convg = 0.7995D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.106490088 -0.058466957 0.106131117 2 1 0.010790066 0.003479996 -0.001574902 3 6 0.007051714 -0.058143211 -0.038745261 4 6 -0.025680651 0.134452673 -0.084797008 5 1 0.002450895 -0.010936012 -0.000482038 6 6 -0.003433018 -0.033919405 -0.008630507 7 1 -0.007219220 -0.010182429 0.000221795 8 1 -0.007049946 0.003288234 -0.000458949 9 6 0.029543956 0.019161361 0.005418584 10 1 -0.004463893 0.005152142 0.002474412 11 1 0.003537153 0.010232875 0.000220736 12 6 0.061968742 0.018360104 0.026250004 13 1 0.018943931 -0.063018579 0.192947465 14 1 0.015200255 0.043377081 -0.198257334 15 1 0.002606718 -0.001714676 0.000219784 16 1 0.002243386 -0.001123197 -0.000937898 ------------------------------------------------------------------- Cartesian Forces: Max 0.198257334 RMS 0.055507443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.158697109 RMS 0.026770884 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68226. Iteration 1 RMS(Cart)= 0.06844595 RMS(Int)= 0.05078105 Iteration 2 RMS(Cart)= 0.03439299 RMS(Int)= 0.01746063 Iteration 3 RMS(Cart)= 0.01502574 RMS(Int)= 0.00252780 Iteration 4 RMS(Cart)= 0.00010580 RMS(Int)= 0.00252551 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00252551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01667 0.00243 -0.00598 0.00000 -0.00598 2.01069 R2 2.78573 -0.06308 -0.13976 0.00000 -0.14065 2.64507 R3 2.23481 0.01060 0.23857 0.00000 0.23792 2.47273 R4 2.00853 0.15870 0.54135 0.00000 0.54449 2.55302 R5 2.78658 -0.06282 -0.13879 0.00000 -0.13966 2.64693 R6 2.88019 -0.00555 -0.03381 0.00000 -0.03494 2.84525 R7 2.01898 0.00019 -0.00339 0.00000 -0.00339 2.01559 R8 2.01678 0.00238 -0.00586 0.00000 -0.00586 2.01092 R9 2.00738 0.15854 0.54002 0.00000 0.54295 2.55033 R10 2.23577 0.01080 0.23971 0.00000 0.23935 2.47512 R11 2.05065 0.00354 0.03212 0.00000 0.03212 2.08277 R12 2.04695 0.00377 0.02797 0.00000 0.02797 2.07491 R13 2.85755 0.03721 0.33260 0.00000 0.33206 3.18961 R14 2.88079 -0.00553 -0.03316 0.00000 -0.03436 2.84643 R15 2.04722 0.00372 0.02828 0.00000 0.02828 2.07551 R16 2.05045 0.00355 0.03190 0.00000 0.03190 2.08235 R17 2.01896 0.00021 -0.00342 0.00000 -0.00342 2.01553 A1 2.11799 0.00846 0.02821 0.00000 0.02545 2.14344 A2 2.06454 -0.01182 -0.03879 0.00000 -0.04242 2.02212 A3 1.87137 -0.00200 0.00444 0.00000 0.00449 1.87587 A4 2.09628 0.00197 0.00404 0.00000 0.00212 2.09840 A5 1.63660 -0.00272 0.00568 0.00000 0.00712 1.64372 A6 1.28208 0.01747 0.08076 0.00000 0.07995 1.36202 A7 2.12120 0.01109 0.03220 0.00000 0.03171 2.15290 A8 2.06097 -0.00818 -0.03523 0.00000 -0.03502 2.02595 A9 2.10101 -0.00292 0.00302 0.00000 0.00330 2.10431 A10 2.11853 0.00848 0.02884 0.00000 0.02623 2.14476 A11 1.63619 -0.00307 0.00275 0.00000 0.00426 1.64044 A12 2.10064 0.00174 0.00232 0.00000 0.00065 2.10129 A13 1.87022 -0.00198 0.00479 0.00000 0.00475 1.87497 A14 2.05985 -0.01155 -0.03738 0.00000 -0.04100 2.01885 A15 1.28208 0.01749 0.08079 0.00000 0.08009 1.36216 A16 1.88633 -0.00429 -0.02805 0.00000 -0.03213 1.85420 A17 1.81346 0.00346 0.05928 0.00000 0.06127 1.87473 A18 1.92337 0.00079 -0.03974 0.00000 -0.04241 1.88096 A19 1.88742 0.00707 0.04512 0.00000 0.04194 1.92936 A20 1.85622 -0.00123 -0.02651 0.00000 -0.02426 1.83197 A21 2.08958 -0.00584 -0.00961 0.00000 -0.00906 2.08052 A22 2.08659 -0.00539 -0.00632 0.00000 -0.00581 2.08078 A23 1.86844 -0.00302 -0.03617 0.00000 -0.03402 1.83442 A24 1.91199 0.00249 -0.03118 0.00000 -0.03397 1.87802 A25 1.87605 0.00869 0.05483 0.00000 0.05168 1.92773 A26 1.82654 0.00147 0.04735 0.00000 0.04943 1.87597 A27 1.88658 -0.00428 -0.02775 0.00000 -0.03177 1.85481 A28 2.12160 0.01122 0.03263 0.00000 0.03208 2.15368 A29 2.06539 -0.00871 -0.03666 0.00000 -0.03643 2.02896 A30 2.09619 -0.00251 0.00403 0.00000 0.00433 2.10052 A31 1.86001 -0.01750 -0.08030 0.00000 -0.08004 1.77997 A32 1.85869 -0.01765 -0.08174 0.00000 -0.08121 1.77748 D1 -3.12423 0.00964 0.01878 0.00000 0.01538 -3.10884 D2 0.01496 0.00657 0.01453 0.00000 0.01078 0.02574 D3 0.11946 0.02657 0.13361 0.00000 0.13146 0.25092 D4 -3.02454 0.02351 0.12935 0.00000 0.12686 -2.89768 D5 -1.15541 0.00810 0.03692 0.00000 0.03480 -1.12061 D6 1.98378 0.00504 0.03266 0.00000 0.03020 2.01397 D7 1.78237 0.01346 0.07629 0.00000 0.06846 1.85083 D8 -1.45822 -0.00181 -0.03378 0.00000 -0.03610 -1.49432 D9 0.01950 0.00486 0.02144 0.00000 0.01971 0.03921 D10 -2.02785 0.00300 0.00696 0.00000 0.00438 -2.02347 D11 2.08250 -0.00447 -0.02726 0.00000 -0.02787 2.05463 D12 -0.01751 -0.00566 -0.02029 0.00000 -0.02288 -0.04038 D13 -3.12479 0.00955 0.01816 0.00000 0.01481 -3.10998 D14 -1.15749 0.00779 0.03495 0.00000 0.03268 -1.12480 D15 0.11666 0.02614 0.13045 0.00000 0.12819 0.24485 D16 0.01371 0.00661 0.01462 0.00000 0.01090 0.02461 D17 1.98102 0.00486 0.03140 0.00000 0.02877 2.00979 D18 -3.02802 0.02320 0.12691 0.00000 0.12428 -2.90375 D19 0.02269 0.00991 0.02462 0.00000 0.02029 0.04299 D20 -2.11297 0.00463 -0.01408 0.00000 -0.01605 -2.12902 D21 2.12857 0.01006 0.05784 0.00000 0.05403 2.18260 D22 -3.11574 0.01292 0.02826 0.00000 0.02444 -3.09130 D23 1.03178 0.00764 -0.01043 0.00000 -0.01191 1.01987 D24 -1.00986 0.01307 0.06149 0.00000 0.05817 -0.95169 D25 2.08718 -0.00464 -0.02824 0.00000 -0.02900 2.05818 D26 -2.02309 0.00270 0.00553 0.00000 0.00288 -2.02021 D27 -0.01752 -0.00567 -0.02032 0.00000 -0.02292 -0.04044 D28 -1.45619 -0.00159 -0.03149 0.00000 -0.03372 -1.48991 D29 1.78196 0.01335 0.07586 0.00000 0.06820 1.85016 D30 0.01949 0.00485 0.02142 0.00000 0.01966 0.03915 D31 -1.85635 0.00648 0.02359 0.00000 0.02187 -1.83448 D32 0.27557 0.00597 0.01738 0.00000 0.01610 0.29167 D33 2.27865 0.00557 0.02942 0.00000 0.02943 2.30808 D34 2.42532 0.00671 0.01068 0.00000 0.00754 2.43286 D35 -1.72595 0.00620 0.00446 0.00000 0.00177 -1.72418 D36 0.27714 0.00581 0.01651 0.00000 0.01509 0.29223 D37 0.29798 0.00653 0.01445 0.00000 0.01091 0.30888 D38 2.42989 0.00603 0.00823 0.00000 0.00513 2.43503 D39 -1.85020 0.00563 0.02028 0.00000 0.01846 -1.83174 D40 2.11913 0.01041 0.06038 0.00000 0.05665 2.17578 D41 -1.02002 0.01353 0.06471 0.00000 0.06148 -0.95853 D42 -2.12360 0.00504 -0.01079 0.00000 -0.01281 -2.13640 D43 1.02044 0.00817 -0.00646 0.00000 -0.00797 1.01247 D44 0.01905 0.00937 0.02057 0.00000 0.01645 0.03550 D45 -3.12009 0.01250 0.02490 0.00000 0.02128 -3.09881 Item Value Threshold Converged? Maximum Force 0.158697 0.000450 NO RMS Force 0.026771 0.000300 NO Maximum Displacement 0.389321 0.001800 NO RMS Displacement 0.105644 0.001200 NO Predicted change in Energy=-1.871236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626524 -0.490995 0.098336 2 1 0 2.165721 -1.408248 0.092550 3 6 0 1.744498 2.327231 -0.415341 4 6 0 2.438221 1.176589 -0.811213 5 1 0 3.471632 1.183591 -1.064977 6 6 0 -0.546561 0.858376 0.021172 7 1 0 -1.204544 0.832733 -0.862653 8 1 0 -1.207201 0.815235 0.897124 9 6 0 0.292730 2.322310 -0.016217 10 1 0 -0.195266 3.027004 -0.702915 11 1 0 0.221683 2.770420 0.987974 12 6 0 0.228707 -0.432618 0.054768 13 1 0 2.321672 0.577820 0.392634 14 1 0 1.786811 0.081590 -1.114782 15 1 0 -0.282292 -1.368685 0.039309 16 1 0 2.307587 3.232993 -0.402267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064012 0.000000 3 C 2.867085 3.793307 0.000000 4 C 2.065663 2.751804 1.400693 0.000000 5 H 2.749901 3.124564 2.170928 1.064135 0.000000 6 C 2.559112 3.535415 2.756271 3.114971 4.175088 7 H 3.269664 4.158497 3.336234 3.659319 4.693683 8 H 3.220915 4.119201 3.566682 4.042040 5.086944 9 C 3.115576 4.175763 1.505641 2.558872 3.535816 10 H 4.041935 5.087090 2.082082 3.220407 4.120122 11 H 3.660855 4.694926 2.117705 3.269619 4.158702 12 C 1.399713 2.169171 3.183613 2.867302 3.792429 13 H 1.308514 2.014656 2.011564 1.349576 1.952945 14 H 1.351000 1.954697 2.352426 1.309776 2.013829 15 H 2.101762 2.448912 4.239620 3.821387 4.671777 16 H 3.818708 4.669699 1.066605 2.100738 2.448313 6 7 8 9 10 6 C 0.000000 7 H 1.102155 0.000000 8 H 1.097997 1.759866 0.000000 9 C 1.687872 2.275329 2.314143 0.000000 10 H 2.313148 2.420533 2.911367 1.098311 0.000000 11 H 2.276141 3.035387 2.423367 1.101930 1.760337 12 C 1.506266 2.120610 2.080513 2.756587 3.566907 13 H 2.905763 3.751657 3.572649 2.706846 3.678819 14 H 2.708951 3.094509 3.681047 2.908600 3.574035 15 H 2.242760 2.551534 2.522065 3.735931 4.458761 16 H 3.736879 4.278816 4.459562 2.244555 2.529248 11 12 13 14 15 11 H 0.000000 12 C 3.336222 0.000000 13 H 3.093845 2.348540 0.000000 14 H 3.755132 2.014931 1.674702 0.000000 15 H 4.276231 1.066574 3.270222 2.777843 0.000000 16 H 2.549066 4.238788 2.771644 3.272648 5.298859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991284 -1.253191 -0.289623 2 1 0 1.529951 -2.170204 -0.321942 3 6 0 -1.591241 -0.032540 -0.043140 4 6 0 -0.990978 -1.253072 0.291415 5 1 0 -1.527482 -2.171546 0.322258 6 6 0 0.833609 1.266407 0.129687 7 1 0 1.012473 1.691864 1.130556 8 1 0 1.333649 1.936063 -0.582436 9 6 0 -0.834413 1.266266 -0.128412 10 1 0 -1.333237 1.935575 0.585371 11 1 0 -1.014699 1.691954 -1.128679 12 6 0 1.591283 -0.032338 0.040102 13 1 0 -0.209619 -1.278117 -0.808678 14 1 0 0.210380 -1.279916 0.812501 15 1 0 2.638950 -0.059848 0.238138 16 1 0 -2.637627 -0.065019 -0.247268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073396 3.8026012 2.2178623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9448769158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.404447128 A.U. after 16 cycles Convg = 0.6109D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057833841 0.002007596 0.117369270 2 1 0.005263964 -0.007402754 -0.003274372 3 6 0.031982577 -0.063768822 -0.035679156 4 6 -0.057631427 0.064799262 -0.097999056 5 1 0.009442623 -0.001061024 0.000987588 6 6 0.002884452 0.021456715 -0.003528670 7 1 0.006842237 0.004440084 0.007586029 8 1 0.003243075 0.013659122 -0.005962503 9 6 -0.016269804 -0.013461815 0.005991267 10 1 -0.008290473 -0.010546660 0.006975293 11 1 -0.002839156 -0.006994315 -0.008169935 12 6 0.076619735 0.000821940 0.016600463 13 1 -0.040424010 -0.103243523 0.052661206 14 1 0.055380374 0.094581601 -0.054911575 15 1 -0.008159311 -0.001423236 -0.011284500 16 1 -0.000211014 0.006135830 0.012638652 ------------------------------------------------------------------- Cartesian Forces: Max 0.117369270 RMS 0.040595064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094638872 RMS 0.019906587 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Linear search step of 0.830 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.82326. Iteration 1 RMS(Cart)= 0.06330972 RMS(Int)= 0.03627826 Iteration 2 RMS(Cart)= 0.02857568 RMS(Int)= 0.00528295 Iteration 3 RMS(Cart)= 0.00428759 RMS(Int)= 0.00217960 Iteration 4 RMS(Cart)= 0.00001013 RMS(Int)= 0.00217958 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00217958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01069 0.00907 -0.00492 0.00000 -0.00492 2.00577 R2 2.64507 -0.05624 -0.11580 0.00000 -0.11646 2.52861 R3 2.47273 -0.05774 0.19587 0.00000 0.19524 2.66797 R4 2.55302 0.09444 0.44826 0.00000 0.45099 3.00401 R5 2.64693 -0.05670 -0.11497 0.00000 -0.11563 2.53129 R6 2.84525 0.00793 -0.02876 0.00000 -0.02992 2.81533 R7 2.01559 0.00525 -0.00279 0.00000 -0.00279 2.01280 R8 2.01092 0.00893 -0.00482 0.00000 -0.00482 2.00610 R9 2.55033 0.09464 0.44699 0.00000 0.44952 2.99985 R10 2.47512 -0.05780 0.19705 0.00000 0.19661 2.67172 R11 2.08277 -0.01027 0.02644 0.00000 0.02644 2.10922 R12 2.07491 -0.00724 0.02303 0.00000 0.02303 2.09794 R13 3.18961 -0.04501 0.27337 0.00000 0.27254 3.46216 R14 2.84643 0.00766 -0.02828 0.00000 -0.02950 2.81693 R15 2.07551 -0.00744 0.02328 0.00000 0.02328 2.09879 R16 2.08235 -0.01011 0.02626 0.00000 0.02626 2.10861 R17 2.01553 0.00532 -0.00282 0.00000 -0.00282 2.01272 A1 2.14344 0.00139 0.02095 0.00000 0.01821 2.16165 A2 2.02212 -0.00179 -0.03492 0.00000 -0.03758 1.98455 A3 1.87587 0.00450 0.00370 0.00000 0.00357 1.87944 A4 2.09840 0.00166 0.00175 0.00000 -0.00020 2.09820 A5 1.64372 -0.00055 0.00586 0.00000 0.00718 1.65090 A6 1.36202 -0.01051 0.06582 0.00000 0.06507 1.42709 A7 2.15290 0.00579 0.02610 0.00000 0.02560 2.17850 A8 2.02595 0.00441 -0.02883 0.00000 -0.02863 1.99732 A9 2.10431 -0.01021 0.00271 0.00000 0.00300 2.10731 A10 2.14476 0.00123 0.02159 0.00000 0.01898 2.16374 A11 1.64044 -0.00030 0.00350 0.00000 0.00491 1.64535 A12 2.10129 0.00166 0.00053 0.00000 -0.00119 2.10009 A13 1.87497 0.00437 0.00391 0.00000 0.00370 1.87867 A14 2.01885 -0.00168 -0.03375 0.00000 -0.03639 1.98246 A15 1.36216 -0.01048 0.06593 0.00000 0.06524 1.42741 A16 1.85420 0.00129 -0.02645 0.00000 -0.03006 1.82414 A17 1.87473 -0.00936 0.05044 0.00000 0.05227 1.92700 A18 1.88096 0.00913 -0.03492 0.00000 -0.03682 1.84414 A19 1.92936 -0.00275 0.03453 0.00000 0.03185 1.96122 A20 1.83197 0.00418 -0.01997 0.00000 -0.01773 1.81424 A21 2.08052 -0.00162 -0.00746 0.00000 -0.00769 2.07283 A22 2.08078 -0.00199 -0.00479 0.00000 -0.00500 2.07578 A23 1.83442 0.00404 -0.02801 0.00000 -0.02588 1.80854 A24 1.87802 0.00962 -0.02796 0.00000 -0.03001 1.84801 A25 1.92773 -0.00248 0.04255 0.00000 0.03988 1.96761 A26 1.87597 -0.00949 0.04069 0.00000 0.04259 1.91856 A27 1.85481 0.00118 -0.02616 0.00000 -0.02977 1.82504 A28 2.15368 0.00563 0.02641 0.00000 0.02589 2.17957 A29 2.02896 0.00414 -0.02999 0.00000 -0.02978 1.99918 A30 2.10052 -0.00979 0.00356 0.00000 0.00386 2.10438 A31 1.77997 0.01030 -0.06590 0.00000 -0.06565 1.71432 A32 1.77748 0.01042 -0.06686 0.00000 -0.06640 1.71108 D1 -3.10884 0.00753 0.01267 0.00000 0.00981 -3.09903 D2 0.02574 0.00449 0.00888 0.00000 0.00575 0.03149 D3 0.25092 0.00068 0.10823 0.00000 0.10618 0.35710 D4 -2.89768 -0.00236 0.10444 0.00000 0.10211 -2.79557 D5 -1.12061 0.01324 0.02865 0.00000 0.02670 -1.09391 D6 2.01397 0.01020 0.02486 0.00000 0.02264 2.03661 D7 1.85083 0.00280 0.05636 0.00000 0.04948 1.90031 D8 -1.49432 0.00954 -0.02972 0.00000 -0.03139 -1.52571 D9 0.03921 0.00230 0.01622 0.00000 0.01517 0.05438 D10 -2.02347 0.00014 0.00361 0.00000 0.00157 -2.02190 D11 2.05463 -0.00260 -0.02294 0.00000 -0.02294 2.03169 D12 -0.04038 -0.00481 -0.01883 0.00000 -0.02065 -0.06104 D13 -3.10998 0.00745 0.01219 0.00000 0.00935 -3.10063 D14 -1.12480 0.01311 0.02691 0.00000 0.02484 -1.09996 D15 0.24485 0.00070 0.10553 0.00000 0.10336 0.34821 D16 0.02461 0.00447 0.00897 0.00000 0.00584 0.03044 D17 2.00979 0.01013 0.02369 0.00000 0.02132 2.03111 D18 -2.90375 -0.00229 0.10231 0.00000 0.09984 -2.80390 D19 0.04299 0.00875 0.01671 0.00000 0.01294 0.05592 D20 -2.12902 0.01003 -0.01321 0.00000 -0.01486 -2.14388 D21 2.18260 0.00272 0.04448 0.00000 0.04110 2.22370 D22 -3.09130 0.01181 0.02012 0.00000 0.01677 -3.07453 D23 1.01987 0.01308 -0.00980 0.00000 -0.01102 1.00885 D24 -0.95169 0.00578 0.04789 0.00000 0.04494 -0.90676 D25 2.05818 -0.00261 -0.02387 0.00000 -0.02401 2.03417 D26 -2.02021 0.00000 0.00237 0.00000 0.00028 -2.01993 D27 -0.04044 -0.00481 -0.01887 0.00000 -0.02070 -0.06115 D28 -1.48991 0.00928 -0.02776 0.00000 -0.02934 -1.51925 D29 1.85016 0.00268 0.05615 0.00000 0.04939 1.89955 D30 0.03915 0.00229 0.01619 0.00000 0.01512 0.05427 D31 -1.83448 0.00363 0.01801 0.00000 0.01667 -1.81780 D32 0.29167 0.00546 0.01326 0.00000 0.01218 0.30385 D33 2.30808 0.00021 0.02423 0.00000 0.02436 2.33244 D34 2.43286 0.00883 0.00621 0.00000 0.00354 2.43640 D35 -1.72418 0.01067 0.00145 0.00000 -0.00095 -1.72513 D36 0.29223 0.00542 0.01243 0.00000 0.01123 0.30346 D37 0.30888 0.00674 0.00898 0.00000 0.00605 0.31493 D38 2.43503 0.00858 0.00423 0.00000 0.00156 2.43658 D39 -1.83174 0.00333 0.01520 0.00000 0.01373 -1.81801 D40 2.17578 0.00280 0.04664 0.00000 0.04335 2.21913 D41 -0.95853 0.00590 0.05062 0.00000 0.04777 -0.91076 D42 -2.13640 0.01007 -0.01054 0.00000 -0.01222 -2.14863 D43 1.01247 0.01317 -0.00656 0.00000 -0.00780 1.00467 D44 0.03550 0.00882 0.01354 0.00000 0.00992 0.04542 D45 -3.09881 0.01192 0.01752 0.00000 0.01434 -3.08447 Item Value Threshold Converged? Maximum Force 0.094639 0.000450 NO RMS Force 0.019907 0.000300 NO Maximum Displacement 0.327165 0.001800 NO RMS Displacement 0.087228 0.001200 NO Predicted change in Energy=-3.332982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545635 -0.562503 0.124884 2 1 0 2.084780 -1.476761 0.118936 3 6 0 1.775747 2.371129 -0.436480 4 6 0 2.455910 1.285861 -0.828705 5 1 0 3.486955 1.291194 -1.081443 6 6 0 -0.567253 0.786733 0.029515 7 1 0 -1.245878 0.693488 -0.851712 8 1 0 -1.241817 0.718720 0.908629 9 6 0 0.342468 2.375893 -0.030010 10 1 0 -0.122717 3.111195 -0.720255 11 1 0 0.310246 2.870190 0.969841 12 6 0 0.210810 -0.483958 0.074480 13 1 0 2.306284 0.542168 0.565763 14 1 0 1.767603 0.138161 -1.284654 15 1 0 -0.287440 -1.425156 0.057276 16 1 0 2.348587 3.268991 -0.422563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061405 0.000000 3 C 2.995710 3.900032 0.000000 4 C 2.270326 2.944120 1.339504 0.000000 5 H 2.942811 3.326948 2.123786 1.061583 0.000000 6 C 2.508750 3.487790 2.866551 3.182010 4.233829 7 H 3.213066 4.092117 3.480965 3.748955 4.775953 8 H 3.166335 4.063250 3.693978 4.124702 5.162305 9 C 3.178958 4.230932 1.489809 2.508530 3.488536 10 H 4.122343 5.160099 2.057277 3.161158 4.058643 11 H 3.744799 4.771687 2.091529 3.216946 4.097862 12 C 1.338084 2.121179 3.295699 2.998079 3.901339 13 H 1.411828 2.079614 2.151989 1.587453 2.160627 14 H 1.589653 2.163017 2.388643 1.413815 2.080132 15 H 2.027044 2.373582 4.348830 3.957341 4.787619 16 H 3.952818 4.783825 1.065127 2.027135 2.375223 6 7 8 9 10 6 C 0.000000 7 H 1.116149 0.000000 8 H 1.110182 1.760527 0.000000 9 C 1.832094 2.455305 2.477343 0.000000 10 H 2.482517 2.669096 3.103157 1.110632 0.000000 11 H 2.448471 3.236913 2.653577 1.115826 1.761239 12 C 1.490657 2.089533 2.062126 2.864786 3.697021 13 H 2.933358 3.827530 3.568999 2.752102 3.762152 14 H 2.756672 3.094656 3.768839 2.934721 3.568023 15 H 2.229690 2.496701 2.496366 3.853879 4.605450 16 H 3.855918 4.442698 4.600757 2.230748 2.494166 11 12 13 14 15 11 H 0.000000 12 C 3.473020 0.000000 13 H 3.093079 2.384388 0.000000 14 H 3.830225 2.158213 1.969122 0.000000 15 H 4.431704 1.065083 3.294894 2.909972 0.000000 16 H 2.500533 4.347616 2.900713 3.298915 5.404989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094367 -1.220800 -0.287230 2 1 0 1.628277 -2.137663 -0.316955 3 6 0 -1.647440 -0.039024 -0.041925 4 6 0 -1.101547 -1.216562 0.289246 5 1 0 -1.637814 -2.132332 0.316453 6 6 0 0.909254 1.244879 0.137020 7 1 0 1.152218 1.653985 1.146668 8 1 0 1.443552 1.913485 -0.570085 9 6 0 -0.902610 1.247908 -0.134468 10 1 0 -1.441499 1.913451 0.572748 11 1 0 -1.135229 1.663490 -1.143551 12 6 0 1.647286 -0.046447 0.037799 13 1 0 -0.139325 -1.259879 -0.972602 14 1 0 0.132468 -1.262939 0.977670 15 1 0 2.691868 -0.090404 0.241073 16 1 0 -2.690385 -0.080923 -0.254068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7538803 3.4004561 2.1151914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1854834290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.424762619 A.U. after 14 cycles Convg = 0.3346D-08 -V/T = 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009397615 0.034875258 0.111853618 2 1 0.005153973 -0.009516837 -0.002182666 3 6 0.025367873 -0.040305828 -0.020220502 4 6 -0.053065097 -0.008804874 -0.103954764 5 1 0.010832004 0.000283269 -0.000418866 6 6 -0.005871787 0.036433653 -0.001256536 7 1 0.014508642 0.015449494 0.011410775 8 1 0.009327754 0.020938936 -0.009610445 9 6 -0.034065154 -0.013187030 0.007758941 10 1 -0.011839361 -0.020234400 0.010090809 11 1 -0.008532513 -0.018028283 -0.012549217 12 6 0.048651599 -0.003236818 0.007425031 13 1 -0.055910131 -0.105542404 -0.004558673 14 1 0.064071792 0.100669046 0.003334695 15 1 -0.015488476 -0.002097022 -0.013177729 16 1 -0.002538732 0.012303841 0.016055530 ------------------------------------------------------------------- Cartesian Forces: Max 0.111853618 RMS 0.037471340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090043485 RMS 0.019781236 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00298 0.01303 0.02349 Eigenvalues --- 0.02470 0.02983 0.03895 0.04231 0.05526 Eigenvalues --- 0.06189 0.06459 0.07127 0.08830 0.10558 Eigenvalues --- 0.10713 0.10736 0.11203 0.12302 0.12975 Eigenvalues --- 0.13377 0.13595 0.15999 0.16196 0.19699 Eigenvalues --- 0.21905 0.27137 0.27895 0.28519 0.31068 Eigenvalues --- 0.32025 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37288 0.41395 Eigenvalues --- 0.56819 0.729771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.93228933D-02 EMin= 2.36904012D-03 Quartic linear search produced a step of -0.22710. Iteration 1 RMS(Cart)= 0.05398693 RMS(Int)= 0.00229252 Iteration 2 RMS(Cart)= 0.00198074 RMS(Int)= 0.00096380 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00096379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00577 0.01083 0.00112 0.02204 0.02316 2.02892 R2 2.52861 -0.01112 0.02645 -0.08181 -0.05550 2.47311 R3 2.66797 -0.08992 -0.04434 -0.14506 -0.18946 2.47851 R4 3.00401 0.05801 -0.10242 0.15684 0.05476 3.05877 R5 2.53129 -0.01255 0.02626 -0.08522 -0.05912 2.47217 R6 2.81533 0.01935 0.00679 0.03325 0.03988 2.85521 R7 2.01280 0.00922 0.00063 0.01767 0.01830 2.03110 R8 2.00610 0.01062 0.00110 0.02164 0.02273 2.02883 R9 2.99985 0.05837 -0.10209 0.15688 0.05518 3.05503 R10 2.67172 -0.09004 -0.04465 -0.14532 -0.19005 2.48167 R11 2.10922 -0.01912 -0.00601 -0.03248 -0.03849 2.07073 R12 2.09794 -0.01456 -0.00523 -0.02388 -0.02911 2.06883 R13 3.46216 -0.07466 -0.06189 -0.05897 -0.12093 3.34123 R14 2.81693 0.01883 0.00670 0.03216 0.03871 2.85565 R15 2.09879 -0.01471 -0.00529 -0.02419 -0.02948 2.06931 R16 2.10861 -0.01898 -0.00596 -0.03220 -0.03816 2.07044 R17 2.01272 0.00931 0.00064 0.01786 0.01850 2.03121 A1 2.16165 0.00241 -0.00413 0.00984 0.00494 2.16659 A2 1.98455 0.00063 0.00853 0.00163 0.00884 1.99338 A3 1.87944 0.00521 -0.00081 -0.00222 -0.00303 1.87641 A4 2.09820 0.00006 0.00005 0.00975 0.00811 2.10631 A5 1.65090 -0.00222 -0.00163 -0.00569 -0.00690 1.64401 A6 1.42709 -0.01464 -0.01478 -0.06709 -0.08185 1.34525 A7 2.17850 0.00508 -0.00581 0.02371 0.01715 2.19565 A8 1.99732 0.01101 0.00650 0.03552 0.04218 2.03950 A9 2.10731 -0.01612 -0.00068 -0.05950 -0.05994 2.04738 A10 2.16374 0.00216 -0.00431 0.00895 0.00393 2.16768 A11 1.64535 -0.00176 -0.00112 -0.00353 -0.00427 1.64108 A12 2.10009 0.00007 0.00027 0.00919 0.00790 2.10800 A13 1.87867 0.00513 -0.00084 -0.00261 -0.00343 1.87524 A14 1.98246 0.00070 0.00826 0.00196 0.00892 1.99139 A15 1.42741 -0.01464 -0.01482 -0.06685 -0.08166 1.34574 A16 1.82414 0.00586 0.00683 0.02282 0.02500 1.84914 A17 1.92700 -0.01656 -0.01187 -0.05421 -0.06599 1.86100 A18 1.84414 0.01389 0.00836 0.05044 0.05794 1.90208 A19 1.96122 -0.00995 -0.00723 -0.05452 -0.06234 1.89888 A20 1.81424 0.00862 0.00403 0.05667 0.06060 1.87483 A21 2.07283 0.00105 0.00175 -0.00787 -0.00608 2.06675 A22 2.07578 0.00030 0.00113 -0.00948 -0.00831 2.06747 A23 1.80854 0.00961 0.00588 0.05832 0.06404 1.87258 A24 1.84801 0.01356 0.00682 0.05056 0.05647 1.90447 A25 1.96761 -0.01056 -0.00906 -0.05564 -0.06521 1.90240 A26 1.91856 -0.01562 -0.00967 -0.05254 -0.06211 1.85645 A27 1.82504 0.00569 0.00676 0.02221 0.02430 1.84934 A28 2.17957 0.00458 -0.00588 0.02292 0.01632 2.19590 A29 1.99918 0.01107 0.00676 0.03479 0.04168 2.04086 A30 2.10438 -0.01567 -0.00088 -0.05799 -0.05864 2.04574 A31 1.71432 0.01442 0.01491 0.06578 0.08060 1.79492 A32 1.71108 0.01454 0.01508 0.06567 0.08066 1.79175 D1 -3.09903 0.00499 -0.00223 0.02700 0.02504 -3.07399 D2 0.03149 0.00287 -0.00130 -0.00315 -0.00504 0.02645 D3 0.35710 -0.00738 -0.02411 -0.05712 -0.08140 0.27570 D4 -2.79557 -0.00950 -0.02319 -0.08727 -0.11147 -2.90704 D5 -1.09391 0.01084 -0.00606 0.02370 0.01778 -1.07612 D6 2.03661 0.00872 -0.00514 -0.00645 -0.01229 2.02432 D7 1.90031 0.00077 -0.01124 -0.01246 -0.02411 1.87619 D8 -1.52571 0.01228 0.00713 0.06485 0.07170 -1.45401 D9 0.05438 0.00118 -0.00344 0.01788 0.01350 0.06788 D10 -2.02190 -0.00092 -0.00036 -0.00920 -0.01019 -2.03208 D11 2.03169 -0.00437 0.00521 -0.01667 -0.01143 2.02026 D12 -0.06104 -0.00457 0.00469 -0.02657 -0.02250 -0.08354 D13 -3.10063 0.00488 -0.00212 0.02620 0.02433 -3.07630 D14 -1.09996 0.01085 -0.00564 0.02366 0.01820 -1.08177 D15 0.34821 -0.00713 -0.02347 -0.05581 -0.07940 0.26880 D16 0.03044 0.00281 -0.00133 -0.00341 -0.00534 0.02511 D17 2.03111 0.00879 -0.00484 -0.00596 -0.01147 2.01964 D18 -2.80390 -0.00919 -0.02267 -0.08543 -0.10907 -2.91297 D19 0.05592 0.00698 -0.00294 0.02524 0.02223 0.07815 D20 -2.14388 0.01267 0.00337 0.05636 0.06102 -2.08286 D21 2.22370 -0.00221 -0.00933 -0.00896 -0.01957 2.20412 D22 -3.07453 0.00900 -0.00381 0.05604 0.05144 -3.02309 D23 1.00885 0.01470 0.00250 0.08716 0.09023 1.09908 D24 -0.90676 -0.00019 -0.01020 0.02184 0.00963 -0.89712 D25 2.03417 -0.00432 0.00545 -0.01709 -0.01170 2.02247 D26 -2.01993 -0.00100 -0.00006 -0.00974 -0.01047 -2.03039 D27 -0.06115 -0.00457 0.00470 -0.02663 -0.02254 -0.08369 D28 -1.51925 0.01180 0.00666 0.06233 0.06872 -1.45054 D29 1.89955 0.00071 -0.01122 -0.01268 -0.02433 1.87522 D30 0.05427 0.00117 -0.00343 0.01783 0.01346 0.06774 D31 -1.81780 0.00019 -0.00379 0.00400 0.00059 -1.81721 D32 0.30385 0.00445 -0.00277 0.02810 0.02513 0.32898 D33 2.33244 -0.00501 -0.00553 -0.01217 -0.01656 2.31588 D34 2.43640 0.00967 -0.00080 0.04409 0.04227 2.47867 D35 -1.72513 0.01393 0.00022 0.06819 0.06681 -1.65832 D36 0.30346 0.00447 -0.00255 0.02792 0.02512 0.32858 D37 0.31493 0.00563 -0.00137 0.01983 0.01807 0.33300 D38 2.43658 0.00989 -0.00035 0.04392 0.04261 2.47919 D39 -1.81801 0.00044 -0.00312 0.00366 0.00092 -1.81710 D40 2.21913 -0.00234 -0.00985 -0.00899 -0.02009 2.19904 D41 -0.91076 -0.00027 -0.01085 0.02228 0.00946 -0.90130 D42 -2.14863 0.01251 0.00278 0.05644 0.06043 -2.08819 D43 1.00467 0.01458 0.00177 0.08771 0.08998 1.09465 D44 0.04542 0.00728 -0.00225 0.02638 0.02404 0.06946 D45 -3.08447 0.00935 -0.00326 0.05765 0.05359 -3.03088 Item Value Threshold Converged? Maximum Force 0.090043 0.000450 NO RMS Force 0.019781 0.000300 NO Maximum Displacement 0.197156 0.001800 NO RMS Displacement 0.054193 0.001200 NO Predicted change in Energy=-5.082096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555199 -0.557797 0.173741 2 1 0 2.099139 -1.483275 0.154648 3 6 0 1.779352 2.330434 -0.461065 4 6 0 2.443442 1.282328 -0.875661 5 1 0 3.488985 1.288046 -1.119490 6 6 0 -0.545859 0.811919 0.031322 7 1 0 -1.197103 0.785701 -0.849548 8 1 0 -1.213564 0.823050 0.898837 9 6 0 0.330477 2.346226 -0.032853 10 1 0 -0.199386 3.031670 -0.702561 11 1 0 0.256856 2.785908 0.967980 12 6 0 0.252058 -0.470003 0.090992 13 1 0 2.275480 0.482442 0.519165 14 1 0 1.814088 0.188498 -1.239056 15 1 0 -0.294791 -1.392928 0.023804 16 1 0 2.325548 3.253129 -0.386753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073659 0.000000 3 C 2.965653 3.876305 0.000000 4 C 2.297015 2.971303 1.308217 0.000000 5 H 2.969698 3.351913 2.107828 1.073613 0.000000 6 C 2.512140 3.504160 2.820450 3.159086 4.222680 7 H 3.229129 4.125757 3.375856 3.674356 4.720661 8 H 3.177822 4.104504 3.616501 4.090657 5.138465 9 C 3.158476 4.222369 1.510911 2.511339 3.503811 10 H 4.090323 5.138361 2.113163 3.174067 4.100992 11 H 3.673809 4.720322 2.137199 3.231242 4.128895 12 C 1.308714 2.107719 3.237259 2.967701 3.877332 13 H 1.311571 2.006991 2.149899 1.616653 2.192437 14 H 1.618633 2.195106 2.279115 1.313243 2.007133 15 H 2.035286 2.399205 4.289592 3.932424 4.776160 16 H 3.928199 4.772620 1.074811 2.033958 2.398341 6 7 8 9 10 6 C 0.000000 7 H 1.095782 0.000000 8 H 1.094777 1.748861 0.000000 9 C 1.768101 2.331465 2.360545 0.000000 10 H 2.363455 2.461995 2.910504 1.095033 0.000000 11 H 2.327727 3.068914 2.453513 1.095631 1.749075 12 C 1.511144 2.135761 2.114863 2.820041 3.618735 13 H 2.882100 3.744887 3.526130 2.749809 3.757145 14 H 2.751701 3.094453 3.760308 2.883022 3.524987 15 H 2.219108 2.514624 2.553505 3.791496 4.484839 16 H 3.792000 4.325674 4.481443 2.219916 2.554226 11 12 13 14 15 11 H 0.000000 12 C 3.371956 0.000000 13 H 3.095518 2.276998 0.000000 14 H 3.747334 2.154667 1.841365 0.000000 15 H 4.319543 1.074871 3.220045 2.922858 0.000000 16 H 2.516561 4.288277 2.915459 3.221797 5.349821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102606 -1.212246 -0.313153 2 1 0 1.642702 -2.140155 -0.318273 3 6 0 -1.617699 -0.060867 -0.049786 4 6 0 -1.106920 -1.208756 0.314751 5 1 0 -1.648098 -2.135985 0.318863 6 6 0 0.873559 1.246731 0.147082 7 1 0 1.023978 1.666244 1.148142 8 1 0 1.348542 1.947389 -0.547184 9 6 0 -0.870159 1.248663 -0.145535 10 1 0 -1.347484 1.947472 0.549393 11 1 0 -1.014917 1.672204 -1.145568 12 6 0 1.618121 -0.064412 0.046643 13 1 0 -0.060779 -1.263680 -0.916566 14 1 0 0.056660 -1.264347 0.921050 15 1 0 2.655082 -0.063730 0.329593 16 1 0 -2.652735 -0.060091 -0.339473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7396643 3.5071137 2.1585875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1976348674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.497781903 A.U. after 12 cycles Convg = 0.5583D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044611200 0.023613033 0.104752111 2 1 -0.001498438 -0.002401840 -0.000997488 3 6 -0.002885843 0.007627616 -0.001555956 4 6 -0.024405278 -0.035703980 -0.108351414 5 1 0.001595561 0.002396585 0.001044642 6 6 0.013885259 0.040288431 -0.001375142 7 1 0.007194340 0.002117335 0.004109350 8 1 0.005108213 0.009463810 -0.004142740 9 6 -0.027568986 -0.032278145 0.003540869 10 1 -0.004899319 -0.009994481 0.004169908 11 1 0.000900004 -0.006298023 -0.005443554 12 6 -0.007111228 -0.001573762 0.003313966 13 1 -0.055225861 -0.103225942 0.006090106 14 1 0.059893286 0.100441020 -0.006649086 15 1 -0.006894671 0.002122389 -0.010330469 16 1 -0.002698241 0.003405954 0.011824896 ------------------------------------------------------------------- Cartesian Forces: Max 0.108351414 RMS 0.035092741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.083588991 RMS 0.017418316 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.30D-02 DEPred=-5.08D-02 R= 1.44D+00 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 8.4853D-01 1.5648D+00 Trust test= 1.44D+00 RLast= 5.22D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Linear search step of 0.960 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.84057. Iteration 1 RMS(Cart)= 0.09038609 RMS(Int)= 0.02529123 Iteration 2 RMS(Cart)= 0.02419811 RMS(Int)= 0.00586452 Iteration 3 RMS(Cart)= 0.00016316 RMS(Int)= 0.00586009 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00586009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.00133 0.04262 0.00000 0.04262 2.07154 R2 2.47311 0.01884 -0.10215 0.00000 -0.10347 2.36964 R3 2.47851 -0.08341 -0.34871 0.00000 -0.34869 2.12982 R4 3.05877 0.06124 0.10080 0.00000 0.10390 3.16267 R5 2.47217 0.01953 -0.10882 0.00000 -0.11026 2.36192 R6 2.85521 0.00452 0.07340 0.00000 0.07168 2.92689 R7 2.03110 0.00237 0.03368 0.00000 0.03368 2.06478 R8 2.02883 0.00133 0.04184 0.00000 0.04184 2.07068 R9 3.05503 0.06157 0.10156 0.00000 0.10471 3.15974 R10 2.48167 -0.08359 -0.34981 0.00000 -0.34983 2.13184 R11 2.07073 -0.00763 -0.07084 0.00000 -0.07084 1.99989 R12 2.06883 -0.00630 -0.05358 0.00000 -0.05358 2.01525 R13 3.34123 -0.05723 -0.22258 0.00000 -0.22368 3.11755 R14 2.85565 0.00455 0.07126 0.00000 0.06963 2.92528 R15 2.06931 -0.00644 -0.05426 0.00000 -0.05426 2.01506 R16 2.07044 -0.00756 -0.07024 0.00000 -0.07024 2.00020 R17 2.03121 0.00233 0.03404 0.00000 0.03404 2.06526 A1 2.16659 0.00090 0.00910 0.00000 0.00417 2.17076 A2 1.99338 0.00192 0.01626 0.00000 0.00773 2.00112 A3 1.87641 0.00619 -0.00557 0.00000 -0.00548 1.87093 A4 2.10631 -0.00123 0.01493 0.00000 0.00495 2.11126 A5 1.64401 -0.00279 -0.01269 0.00000 -0.01030 1.63370 A6 1.34525 -0.01230 -0.15065 0.00000 -0.15067 1.19458 A7 2.19565 -0.00054 0.03156 0.00000 0.02743 2.22308 A8 2.03950 0.00837 0.07763 0.00000 0.07813 2.11762 A9 2.04738 -0.00789 -0.11031 0.00000 -0.10844 1.93894 A10 2.16768 0.00084 0.00724 0.00000 0.00269 2.17037 A11 1.64108 -0.00258 -0.00786 0.00000 -0.00567 1.63541 A12 2.10800 -0.00129 0.01455 0.00000 0.00536 2.11336 A13 1.87524 0.00614 -0.00631 0.00000 -0.00613 1.86911 A14 1.99139 0.00197 0.01642 0.00000 0.00801 1.99940 A15 1.34574 -0.01228 -0.15030 0.00000 -0.15037 1.19538 A16 1.84914 0.00289 0.04602 0.00000 0.01899 1.86814 A17 1.86100 -0.00820 -0.12146 0.00000 -0.11752 1.74348 A18 1.90208 0.00340 0.10664 0.00000 0.09838 2.00046 A19 1.89888 -0.00468 -0.11474 0.00000 -0.11662 1.78226 A20 1.87483 0.00026 0.11154 0.00000 0.10967 1.98451 A21 2.06675 0.00618 -0.01119 0.00000 -0.01126 2.05549 A22 2.06747 0.00578 -0.01530 0.00000 -0.01536 2.05210 A23 1.87258 0.00070 0.11787 0.00000 0.11561 1.98819 A24 1.90447 0.00319 0.10393 0.00000 0.09533 1.99981 A25 1.90240 -0.00496 -0.12003 0.00000 -0.12152 1.78088 A26 1.85645 -0.00766 -0.11432 0.00000 -0.11025 1.74619 A27 1.84934 0.00282 0.04472 0.00000 0.01763 1.86697 A28 2.19590 -0.00051 0.03005 0.00000 0.02604 2.22194 A29 2.04086 0.00818 0.07672 0.00000 0.07710 2.11796 A30 2.04574 -0.00773 -0.10793 0.00000 -0.10613 1.93962 A31 1.79492 0.01211 0.14835 0.00000 0.14790 1.94282 A32 1.79175 0.01227 0.14847 0.00000 0.14819 1.93994 D1 -3.07399 0.00408 0.04608 0.00000 0.04548 -3.02851 D2 0.02645 0.00215 -0.00927 0.00000 -0.01375 0.01270 D3 0.27570 -0.00580 -0.14982 0.00000 -0.15119 0.12451 D4 -2.90704 -0.00773 -0.20518 0.00000 -0.21042 -3.11746 D5 -1.07612 0.01011 0.03273 0.00000 0.03212 -1.04400 D6 2.02432 0.00818 -0.02262 0.00000 -0.02711 1.99721 D7 1.87619 0.00110 -0.04438 0.00000 -0.04913 1.82706 D8 -1.45401 0.00998 0.13196 0.00000 0.12911 -1.32491 D9 0.06788 -0.00048 0.02485 0.00000 0.01913 0.08701 D10 -2.03208 -0.00213 -0.01875 0.00000 -0.02238 -2.05446 D11 2.02026 -0.00394 -0.02103 0.00000 -0.02054 1.99972 D12 -0.08354 -0.00392 -0.04141 0.00000 -0.04548 -0.12901 D13 -3.07630 0.00407 0.04479 0.00000 0.04420 -3.03210 D14 -1.08177 0.01017 0.03349 0.00000 0.03305 -1.04872 D15 0.26880 -0.00560 -0.14615 0.00000 -0.14739 0.12141 D16 0.02511 0.00215 -0.00982 0.00000 -0.01433 0.01077 D17 2.01964 0.00826 -0.02112 0.00000 -0.02548 1.99416 D18 -2.91297 -0.00751 -0.20076 0.00000 -0.20592 -3.11890 D19 0.07815 0.00567 0.04092 0.00000 0.03876 0.11691 D20 -2.08286 0.00754 0.11231 0.00000 0.11807 -1.96480 D21 2.20412 0.00229 -0.03603 0.00000 -0.04361 2.16051 D22 -3.02309 0.00726 0.09468 0.00000 0.08876 -2.93433 D23 1.09908 0.00913 0.16607 0.00000 0.16807 1.26715 D24 -0.89712 0.00388 0.01773 0.00000 0.00639 -0.89073 D25 2.02247 -0.00400 -0.02153 0.00000 -0.02156 2.00092 D26 -2.03039 -0.00220 -0.01926 0.00000 -0.02312 -2.05352 D27 -0.08369 -0.00391 -0.04149 0.00000 -0.04555 -0.12924 D28 -1.45054 0.00974 0.12648 0.00000 0.12376 -1.32678 D29 1.87522 0.00107 -0.04479 0.00000 -0.04958 1.82563 D30 0.06774 -0.00048 0.02478 0.00000 0.01906 0.08680 D31 -1.81721 0.00301 0.00109 0.00000 0.00265 -1.81456 D32 0.32898 0.00405 0.04626 0.00000 0.04473 0.37371 D33 2.31588 0.00109 -0.03048 0.00000 -0.02353 2.29234 D34 2.47867 0.00603 0.07780 0.00000 0.07051 2.54919 D35 -1.65832 0.00707 0.12297 0.00000 0.11260 -1.54573 D36 0.32858 0.00411 0.04623 0.00000 0.04433 0.37291 D37 0.33300 0.00506 0.03326 0.00000 0.02943 0.36243 D38 2.47919 0.00610 0.07842 0.00000 0.07152 2.55071 D39 -1.81710 0.00314 0.00169 0.00000 0.00325 -1.81385 D40 2.19904 0.00221 -0.03697 0.00000 -0.04439 2.15466 D41 -0.90130 0.00381 0.01742 0.00000 0.00624 -0.89506 D42 -2.08819 0.00743 0.11123 0.00000 0.11660 -1.97160 D43 1.09465 0.00902 0.16562 0.00000 0.16723 1.26187 D44 0.06946 0.00585 0.04424 0.00000 0.04214 0.11160 D45 -3.03088 0.00745 0.09863 0.00000 0.09277 -2.93811 Item Value Threshold Converged? Maximum Force 0.083589 0.000450 NO RMS Force 0.017418 0.000300 NO Maximum Displacement 0.355901 0.001800 NO RMS Displacement 0.098106 0.001200 NO Predicted change in Energy=-7.803275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570973 -0.538847 0.254149 2 1 0 2.125977 -1.483100 0.208971 3 6 0 1.782921 2.254364 -0.507085 4 6 0 2.413178 1.270601 -0.951121 5 1 0 3.485438 1.273829 -1.176790 6 6 0 -0.507345 0.859198 0.035621 7 1 0 -1.103469 0.943112 -0.834773 8 1 0 -1.151790 1.011385 0.871556 9 6 0 0.306904 2.292035 -0.039245 10 1 0 -0.329582 2.877160 -0.663390 11 1 0 0.167919 2.635484 0.952252 12 6 0 0.327785 -0.441308 0.122315 13 1 0 2.207248 0.371890 0.443767 14 1 0 1.892533 0.292371 -1.162416 15 1 0 -0.297735 -1.322755 -0.039482 16 1 0 2.278967 3.209926 -0.320830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096214 0.000000 3 C 2.902831 3.820872 0.000000 4 C 2.331541 3.001860 1.249873 0.000000 5 H 2.999759 3.371813 2.075697 1.095755 0.000000 6 C 2.514297 3.528568 2.736118 3.110043 4.193349 7 H 3.245704 4.171957 3.187164 3.533779 4.613504 8 H 3.193407 4.171957 3.472489 4.012274 5.076266 9 C 3.114135 4.197890 1.548844 2.512216 3.526163 10 H 4.015357 5.079631 2.207934 3.191638 4.169967 11 H 3.540097 4.620518 2.209784 3.244522 4.170474 12 C 1.253958 2.079985 3.127333 2.903749 3.821013 13 H 1.127051 1.871556 2.151251 1.672065 2.252436 14 H 1.673613 2.255547 2.071447 1.128119 1.871046 15 H 2.047633 2.441683 4.164560 3.860781 4.727379 16 H 3.858128 4.725313 1.092635 2.043590 2.436536 6 7 8 9 10 6 C 0.000000 7 H 1.058297 0.000000 8 H 1.066423 1.708378 0.000000 9 C 1.649736 2.107513 2.144158 0.000000 10 H 2.142986 2.090172 2.552098 1.066322 0.000000 11 H 2.109831 2.770201 2.094240 1.058462 1.707692 12 C 1.547990 2.209326 2.204727 2.738193 3.472995 13 H 2.788023 3.594692 3.446026 2.744369 3.733320 14 H 2.741533 3.083317 3.731210 2.788259 3.444990 15 H 2.193284 2.532952 2.647189 3.665009 4.246124 16 H 3.662857 4.104079 4.245641 2.193364 2.651906 11 12 13 14 15 11 H 0.000000 12 C 3.190768 0.000000 13 H 3.088896 2.072922 0.000000 14 H 3.596706 2.153428 1.638657 0.000000 15 H 4.107070 1.092887 3.062726 2.943957 0.000000 16 H 2.531254 4.163532 2.940102 3.061001 5.221470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114070 -1.191232 -0.351001 2 1 0 1.661903 -2.139794 -0.308656 3 6 0 -1.561563 -0.103333 -0.061364 4 6 0 -1.109082 -1.192778 0.351618 5 1 0 -1.652539 -2.143387 0.310686 6 6 0 0.805481 1.250756 0.161988 7 1 0 0.796592 1.679680 1.129426 8 1 0 1.166768 1.997892 -0.507726 9 6 0 -0.812143 1.248397 -0.161922 10 1 0 -1.174267 1.994335 0.508516 11 1 0 -0.807470 1.678352 -1.129113 12 6 0 1.563393 -0.095163 0.060282 13 1 0 0.088529 -1.260813 -0.813242 14 1 0 -0.083272 -1.258803 0.816383 15 1 0 2.565540 -0.016396 0.489116 16 1 0 -2.562714 -0.030953 -0.492998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7353700 3.7270550 2.2480365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8119729460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.558810661 A.U. after 13 cycles Convg = 0.2280D-08 -V/T = 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.107689296 -0.025186182 0.079668073 2 1 -0.011089021 0.009439462 0.001868315 3 6 -0.064576637 0.113407830 0.047198683 4 6 0.055575103 -0.073588084 -0.109409684 5 1 -0.013288495 0.004717972 0.002307199 6 6 0.046203118 0.029815350 -0.000538946 7 1 -0.012247403 -0.021478703 -0.016936966 8 1 -0.008792104 -0.010736095 0.011344138 9 6 -0.002929845 -0.054957603 -0.006032481 10 1 0.002509392 0.014624849 -0.010555189 11 1 0.016505892 0.018649693 0.016126538 12 6 -0.130025970 0.003022346 -0.012913816 13 1 -0.027146814 -0.063776695 0.031623552 14 1 0.033577214 0.060419142 -0.032453755 15 1 0.008788770 0.006091935 -0.001218721 16 1 -0.000752494 -0.010465215 -0.000076939 ------------------------------------------------------------------- Cartesian Forces: Max 0.130025970 RMS 0.044767078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103660801 RMS 0.019450582 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00249 0.00384 0.01148 0.02163 Eigenvalues --- 0.02397 0.02803 0.03827 0.04281 0.05194 Eigenvalues --- 0.05701 0.05943 0.06405 0.08471 0.09753 Eigenvalues --- 0.10320 0.10399 0.11811 0.12451 0.12700 Eigenvalues --- 0.13284 0.14092 0.15921 0.16118 0.19291 Eigenvalues --- 0.21596 0.21922 0.26571 0.28508 0.28656 Eigenvalues --- 0.30895 0.36943 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37344 0.46380 Eigenvalues --- 0.50076 0.641851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.95676587D-02 EMin= 2.41481763D-03 Quartic linear search produced a step of -0.02306. Iteration 1 RMS(Cart)= 0.04908158 RMS(Int)= 0.00830956 Iteration 2 RMS(Cart)= 0.00731336 RMS(Int)= 0.00064348 Iteration 3 RMS(Cart)= 0.00002107 RMS(Int)= 0.00064319 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07154 -0.01382 -0.00098 -0.01102 -0.01200 2.05954 R2 2.36964 0.09643 0.00239 0.16659 0.16858 2.53822 R3 2.12982 -0.03364 0.00804 -0.14724 -0.13923 1.99059 R4 3.16267 0.06087 -0.00240 0.26122 0.25940 3.42207 R5 2.36192 0.10366 0.00254 0.18108 0.18324 2.54516 R6 2.92689 -0.01586 -0.00165 -0.01904 -0.02097 2.90592 R7 2.06478 -0.00951 -0.00078 -0.00469 -0.00547 2.05931 R8 2.07068 -0.01346 -0.00096 -0.01063 -0.01159 2.05909 R9 3.15974 0.06096 -0.00241 0.26107 0.25927 3.41902 R10 2.13184 -0.03409 0.00807 -0.14793 -0.13992 1.99191 R11 1.99989 0.01913 0.00163 0.01424 0.01587 2.01576 R12 2.01525 0.01267 0.00124 0.00824 0.00948 2.02472 R13 3.11755 0.00172 0.00516 -0.00403 0.00106 3.11860 R14 2.92528 -0.01489 -0.00161 -0.01797 -0.01988 2.90540 R15 2.01506 0.01271 0.00125 0.00812 0.00938 2.02443 R16 2.00020 0.01899 0.00162 0.01415 0.01577 2.01597 R17 2.06526 -0.00976 -0.00079 -0.00504 -0.00583 2.05943 A1 2.17076 0.00033 -0.00010 0.00162 0.00155 2.17231 A2 2.00112 0.00387 -0.00018 0.00772 0.00739 2.00850 A3 1.87093 0.00550 0.00013 0.02136 0.02151 1.89245 A4 2.11126 -0.00417 -0.00011 -0.00889 -0.00938 2.10188 A5 1.63370 -0.00385 0.00024 -0.00876 -0.00891 1.62479 A6 1.19458 -0.00522 0.00347 -0.05781 -0.05433 1.14025 A7 2.22308 -0.01088 -0.00063 -0.01127 -0.01229 2.21078 A8 2.11762 0.00219 -0.00180 0.02385 0.02212 2.13975 A9 1.93894 0.00860 0.00250 -0.01329 -0.01049 1.92845 A10 2.17037 0.00072 -0.00006 0.00256 0.00250 2.17287 A11 1.63541 -0.00423 0.00013 -0.00954 -0.00983 1.62559 A12 2.11336 -0.00463 -0.00012 -0.01040 -0.01090 2.10246 A13 1.86911 0.00560 0.00014 0.02134 0.02153 1.89064 A14 1.99940 0.00394 -0.00018 0.00832 0.00797 2.00737 A15 1.19538 -0.00514 0.00347 -0.05741 -0.05397 1.14140 A16 1.86814 0.00368 -0.00044 0.00645 0.00519 1.87333 A17 1.74348 0.01002 0.00271 0.03372 0.03764 1.78112 A18 2.00046 -0.01624 -0.00227 -0.04189 -0.04579 1.95467 A19 1.78226 0.00446 0.00269 0.00364 0.00604 1.78830 A20 1.98451 -0.01373 -0.00253 -0.02575 -0.02796 1.95655 A21 2.05549 0.01587 0.00026 0.03328 0.03347 2.08896 A22 2.05210 0.01579 0.00035 0.03266 0.03298 2.08509 A23 1.98819 -0.01403 -0.00267 -0.02663 -0.02898 1.95921 A24 1.99981 -0.01594 -0.00220 -0.04065 -0.04446 1.95535 A25 1.78088 0.00482 0.00280 0.00454 0.00706 1.78794 A26 1.74619 0.00965 0.00254 0.03283 0.03653 1.78273 A27 1.86697 0.00381 -0.00041 0.00683 0.00561 1.87258 A28 2.22194 -0.00941 -0.00060 -0.00870 -0.00975 2.21219 A29 2.11796 0.00134 -0.00178 0.02147 0.01980 2.13776 A30 1.93962 0.00799 0.00245 -0.01341 -0.01064 1.92898 A31 1.94282 0.00503 -0.00341 0.05599 0.05256 1.99538 A32 1.93994 0.00530 -0.00342 0.05604 0.05263 1.99257 D1 -3.02851 0.00092 -0.00105 0.01191 0.01056 -3.01795 D2 0.01270 0.00037 0.00032 0.00245 0.00226 0.01497 D3 0.12451 -0.00277 0.00349 -0.03931 -0.03635 0.08816 D4 -3.11746 -0.00332 0.00485 -0.04876 -0.04465 3.12107 D5 -1.04400 0.00503 -0.00074 0.03278 0.03149 -1.01251 D6 1.99721 0.00448 0.00063 0.02333 0.02319 2.02041 D7 1.82706 0.00165 0.00113 0.00649 0.00676 1.83382 D8 -1.32491 0.00499 -0.00298 0.05298 0.04944 -1.27547 D9 0.08701 -0.00133 -0.00044 0.00750 0.00604 0.09305 D10 -2.05446 -0.00419 0.00052 -0.02211 -0.02173 -2.07619 D11 1.99972 -0.00461 0.00047 -0.02684 -0.02636 1.97336 D12 -0.12901 -0.00261 0.00105 -0.03086 -0.03095 -0.15996 D13 -3.03210 0.00124 -0.00102 0.01362 0.01231 -3.01979 D14 -1.04872 0.00532 -0.00076 0.03420 0.03291 -1.01580 D15 0.12141 -0.00255 0.00340 -0.03773 -0.03482 0.08660 D16 0.01077 0.00053 0.00033 0.00321 0.00303 0.01380 D17 1.99416 0.00461 0.00059 0.02379 0.02363 2.01778 D18 -3.11890 -0.00327 0.00475 -0.04814 -0.04410 3.12019 D19 0.11691 0.00020 -0.00089 0.00905 0.00725 0.12416 D20 -1.96480 -0.00724 -0.00272 -0.00084 -0.00379 -1.96859 D21 2.16051 0.01269 0.00101 0.04624 0.04572 2.20623 D22 -2.93433 0.00103 -0.00205 0.01679 0.01400 -2.92033 D23 1.26715 -0.00640 -0.00388 0.00690 0.00296 1.27011 D24 -0.89073 0.01352 -0.00015 0.05398 0.05247 -0.83826 D25 2.00092 -0.00495 0.00050 -0.02839 -0.02784 1.97308 D26 -2.05352 -0.00423 0.00053 -0.02296 -0.02255 -2.07607 D27 -0.12924 -0.00259 0.00105 -0.03090 -0.03099 -0.16023 D28 -1.32678 0.00524 -0.00285 0.05306 0.04958 -1.27720 D29 1.82563 0.00180 0.00114 0.00647 0.00674 1.83237 D30 0.08680 -0.00131 -0.00044 0.00747 0.00602 0.09282 D31 -1.81456 0.00681 -0.00006 0.03383 0.03288 -1.78169 D32 0.37371 0.00247 -0.00103 0.02365 0.02203 0.39574 D33 2.29234 0.01058 0.00054 0.04162 0.04118 2.33353 D34 2.54919 -0.00118 -0.00163 0.01623 0.01412 2.56331 D35 -1.54573 -0.00552 -0.00260 0.00604 0.00328 -1.54245 D36 0.37291 0.00260 -0.00102 0.02401 0.02243 0.39534 D37 0.36243 0.00299 -0.00068 0.02556 0.02411 0.38654 D38 2.55071 -0.00135 -0.00165 0.01537 0.01327 2.56398 D39 -1.81385 0.00676 -0.00007 0.03335 0.03242 -1.78143 D40 2.15466 0.01280 0.00102 0.04712 0.04657 2.20123 D41 -0.89506 0.01352 -0.00014 0.05408 0.05254 -0.84252 D42 -1.97160 -0.00718 -0.00269 -0.00048 -0.00341 -1.97501 D43 1.26187 -0.00647 -0.00386 0.00648 0.00256 1.26444 D44 0.11160 -0.00001 -0.00097 0.00926 0.00736 0.11896 D45 -2.93811 0.00071 -0.00214 0.01622 0.01333 -2.92478 Item Value Threshold Converged? Maximum Force 0.103661 0.000450 NO RMS Force 0.019451 0.000300 NO Maximum Displacement 0.213083 0.001800 NO RMS Displacement 0.053861 0.001200 NO Predicted change in Energy=-5.827531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600636 -0.588391 0.305215 2 1 0 2.135249 -1.537193 0.263183 3 6 0 1.764579 2.312855 -0.510121 4 6 0 2.458242 1.275058 -1.015879 5 1 0 3.524399 1.295931 -1.239820 6 6 0 -0.511846 0.862073 0.035731 7 1 0 -1.112118 0.901571 -0.845150 8 1 0 -1.163931 1.008327 0.873211 9 6 0 0.301518 2.296165 -0.037011 10 1 0 -0.333849 2.890409 -0.662176 11 1 0 0.198916 2.663131 0.959427 12 6 0 0.274601 -0.455066 0.138012 13 1 0 2.206734 0.259132 0.459952 14 1 0 1.983240 0.351239 -1.194787 15 1 0 -0.381070 -1.306566 -0.042852 16 1 0 2.224620 3.276671 -0.293434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089863 0.000000 3 C 3.018093 3.944397 0.000000 4 C 2.439923 3.106297 1.346842 0.000000 5 H 3.104621 3.495047 2.159528 1.089622 0.000000 6 C 2.576635 3.579850 2.754057 3.177714 4.255177 7 H 3.301872 4.209675 3.221700 3.593899 4.669964 8 H 3.242677 4.211459 3.491643 4.093891 5.150539 9 C 3.182058 4.259967 1.537745 2.579206 3.582482 10 H 4.096355 5.153289 2.181762 3.245032 4.214511 11 H 3.600724 4.677271 2.175676 3.306529 4.214826 12 C 1.343168 2.156079 3.209595 3.015474 3.940253 13 H 1.053373 1.808483 2.313941 1.809266 2.387555 14 H 1.810883 2.390598 2.089142 1.054076 1.808215 15 H 2.136372 2.545330 4.233481 3.958947 4.843388 16 H 3.960612 4.846762 1.089740 2.140785 2.551157 6 7 8 9 10 6 C 0.000000 7 H 1.066695 0.000000 8 H 1.071437 1.722454 0.000000 9 C 1.650295 2.143910 2.152806 0.000000 10 H 2.152418 2.143516 2.566843 1.071283 0.000000 11 H 2.145275 2.842253 2.145498 1.066808 1.721943 12 C 1.537471 2.174871 2.179773 2.756924 3.493238 13 H 2.816768 3.623645 3.477565 2.833078 3.825880 14 H 2.828529 3.163281 3.822703 2.819817 3.478499 15 H 2.174000 2.460484 2.609746 3.666829 4.242687 16 H 3.664271 4.132713 4.241312 2.173814 2.613605 11 12 13 14 15 11 H 0.000000 12 C 3.225462 0.000000 13 H 3.171754 2.084913 0.000000 14 H 3.628952 2.312126 1.672302 0.000000 15 H 4.135147 1.089802 3.066097 3.108896 0.000000 16 H 2.459588 4.232562 3.110218 3.070644 5.278113 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164891 -1.230652 -0.385840 2 1 0 1.729136 -2.161658 -0.334287 3 6 0 -1.602744 -0.065502 -0.083347 4 6 0 -1.149579 -1.243639 0.386352 5 1 0 -1.701221 -2.181884 0.334735 6 6 0 0.798895 1.257618 0.174167 7 1 0 0.813162 1.666003 1.159488 8 1 0 1.175362 2.010372 -0.488865 9 6 0 -0.814450 1.251770 -0.173043 10 1 0 -1.196470 1.999319 0.492449 11 1 0 -0.833721 1.663489 -1.157012 12 6 0 1.602599 -0.049747 0.081039 13 1 0 0.204799 -1.313412 -0.811243 14 1 0 -0.188794 -1.314455 0.814081 15 1 0 2.581765 0.069902 0.544276 16 1 0 -2.581687 0.043235 -0.549589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5507820 3.5374925 2.1563955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1785919097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607549212 A.U. after 11 cycles Convg = 0.8112D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044605757 -0.037760680 0.034846354 2 1 -0.012579441 0.004766320 0.002118606 3 6 0.008053183 -0.009500481 -0.002790800 4 6 0.000366353 0.064763818 -0.026427062 5 1 -0.010277485 0.008724222 0.001838559 6 6 0.039651115 0.029613346 -0.001909784 7 1 -0.008304779 -0.014812979 -0.010470748 8 1 -0.007571221 -0.008024164 0.007600952 9 6 -0.005457218 -0.049716380 -0.003433428 10 1 0.001506996 0.011637625 -0.006821354 11 1 0.011216328 0.012956039 0.009950872 12 6 0.008967000 -0.002338415 -0.001367804 13 1 -0.000993798 -0.013204875 0.028238159 14 1 0.003830152 0.012218326 -0.028545667 15 1 0.012344687 0.002063126 0.002016333 16 1 0.003853885 -0.011384847 -0.004843187 ------------------------------------------------------------------- Cartesian Forces: Max 0.064763818 RMS 0.019655700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042843290 RMS 0.010564221 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.87D-02 DEPred=-5.83D-02 R= 8.36D-01 SS= 1.41D+00 RLast= 5.46D-01 DXNew= 1.4270D+00 1.6370D+00 Trust test= 8.36D-01 RLast= 5.46D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00251 0.00395 0.01147 0.02169 Eigenvalues --- 0.02418 0.02836 0.03712 0.04210 0.05052 Eigenvalues --- 0.05503 0.06051 0.06474 0.07507 0.10577 Eigenvalues --- 0.10624 0.10788 0.11202 0.12037 0.12774 Eigenvalues --- 0.12912 0.14291 0.15735 0.15905 0.19000 Eigenvalues --- 0.21947 0.23561 0.26430 0.27645 0.28529 Eigenvalues --- 0.30664 0.36288 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37308 0.45743 Eigenvalues --- 0.62159 0.779521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95661652D-02 EMin= 2.42268125D-03 Quartic linear search produced a step of 0.17590. Iteration 1 RMS(Cart)= 0.05916755 RMS(Int)= 0.02038381 Iteration 2 RMS(Cart)= 0.01848029 RMS(Int)= 0.00108149 Iteration 3 RMS(Cart)= 0.00010935 RMS(Int)= 0.00107773 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.01040 -0.00211 -0.02796 -0.03007 2.02947 R2 2.53822 -0.03874 0.02965 -0.06885 -0.03942 2.49880 R3 1.99059 0.01397 -0.02449 0.04777 0.02303 2.01361 R4 3.42207 0.04012 0.04563 0.29864 0.34409 3.76616 R5 2.54516 -0.04284 0.03223 -0.08087 -0.04887 2.49629 R6 2.90592 -0.01200 -0.00369 -0.04070 -0.04410 2.86182 R7 2.05931 -0.00941 -0.00096 -0.02038 -0.02134 2.03797 R8 2.05909 -0.01027 -0.00204 -0.02759 -0.02963 2.02946 R9 3.41902 0.03995 0.04561 0.29790 0.34331 3.76232 R10 1.99191 0.01360 -0.02461 0.04689 0.02203 2.01394 R11 2.01576 0.01277 0.00279 0.03435 0.03714 2.05290 R12 2.02472 0.00945 0.00167 0.02552 0.02718 2.05191 R13 3.11860 -0.01189 0.00019 0.06975 0.07052 3.18913 R14 2.90540 -0.01212 -0.00350 -0.04075 -0.04394 2.86146 R15 2.02443 0.00954 0.00165 0.02588 0.02753 2.05197 R16 2.01597 0.01267 0.00277 0.03397 0.03675 2.05272 R17 2.05943 -0.00937 -0.00103 -0.02034 -0.02137 2.03806 A1 2.17231 -0.00521 0.00027 -0.02692 -0.02613 2.14617 A2 2.00850 0.00602 0.00130 0.02268 0.02414 2.03264 A3 1.89245 0.00684 0.00378 0.03898 0.04284 1.93529 A4 2.10188 -0.00083 -0.00165 0.00318 -0.00017 2.10171 A5 1.62479 -0.00299 -0.00157 -0.03184 -0.03406 1.59073 A6 1.14025 -0.00308 -0.00956 -0.02631 -0.03532 1.10493 A7 2.21078 -0.00397 -0.00216 -0.01005 -0.01287 2.19791 A8 2.13975 -0.00669 0.00389 -0.02459 -0.02044 2.11930 A9 1.92845 0.01069 -0.00185 0.03601 0.03446 1.96291 A10 2.17287 -0.00538 0.00044 -0.02741 -0.02644 2.14643 A11 1.62559 -0.00294 -0.00173 -0.03138 -0.03385 1.59174 A12 2.10246 -0.00075 -0.00192 0.00252 -0.00107 2.10139 A13 1.89064 0.00670 0.00379 0.03871 0.04259 1.93323 A14 2.00737 0.00610 0.00140 0.02386 0.02540 2.03277 A15 1.14140 -0.00297 -0.00949 -0.02589 -0.03487 1.10653 A16 1.87333 0.00090 0.00091 -0.00031 -0.00416 1.86918 A17 1.78112 0.00675 0.00662 0.06284 0.06974 1.85086 A18 1.95467 -0.00830 -0.00806 -0.05588 -0.06611 1.88856 A19 1.78830 0.00776 0.00106 0.03905 0.04021 1.82851 A20 1.95655 -0.01097 -0.00492 -0.05178 -0.05788 1.89866 A21 2.08896 0.00594 0.00589 0.01915 0.02585 2.11480 A22 2.08509 0.00693 0.00580 0.02284 0.02942 2.11451 A23 1.95921 -0.01138 -0.00510 -0.05383 -0.06019 1.89902 A24 1.95535 -0.00844 -0.00782 -0.05606 -0.06616 1.88919 A25 1.78794 0.00744 0.00124 0.03867 0.04011 1.82805 A26 1.78273 0.00640 0.00643 0.06097 0.06775 1.85048 A27 1.87258 0.00111 0.00099 0.00057 -0.00324 1.86934 A28 2.21219 -0.00448 -0.00171 -0.01139 -0.01372 2.19847 A29 2.13776 -0.00603 0.00348 -0.02211 -0.01838 2.11938 A30 1.92898 0.01053 -0.00187 0.03482 0.03322 1.96220 A31 1.99538 0.00301 0.00925 0.02444 0.03304 2.02842 A32 1.99257 0.00311 0.00926 0.02446 0.03305 2.02562 D1 -3.01795 0.00096 0.00186 -0.01301 -0.01111 -3.02906 D2 0.01497 0.00186 0.00040 0.00584 0.00591 0.02087 D3 0.08816 0.00001 -0.00639 -0.05057 -0.05674 0.03142 D4 3.12107 0.00091 -0.00785 -0.03171 -0.03972 3.08135 D5 -1.01251 0.00534 0.00554 0.00144 0.00751 -1.00500 D6 2.02041 0.00624 0.00408 0.02030 0.02452 2.04493 D7 1.83382 0.00406 0.00119 0.03523 0.03612 1.86994 D8 -1.27547 0.00513 0.00870 0.07036 0.07982 -1.19565 D9 0.09305 -0.00040 0.00106 0.00881 0.00940 0.10244 D10 -2.07619 -0.00371 -0.00382 -0.03148 -0.03561 -2.11179 D11 1.97336 0.00119 -0.00464 0.00023 -0.00399 1.96937 D12 -0.15996 -0.00009 -0.00544 -0.02548 -0.03200 -0.19196 D13 -3.01979 0.00086 0.00217 -0.01380 -0.01158 -3.03136 D14 -1.01580 0.00504 0.00579 0.00047 0.00678 -1.00902 D15 0.08660 -0.00016 -0.00612 -0.05059 -0.05648 0.03012 D16 0.01380 0.00184 0.00053 0.00571 0.00590 0.01970 D17 2.01778 0.00602 0.00416 0.01998 0.02425 2.04204 D18 3.12019 0.00082 -0.00776 -0.03108 -0.03901 3.08118 D19 0.12416 0.00315 0.00128 0.02544 0.02686 0.15102 D20 -1.96859 -0.00268 -0.00067 0.00093 0.00205 -1.96654 D21 2.20623 0.01008 0.00804 0.07892 0.08468 2.29092 D22 -2.92033 0.00307 0.00246 0.01076 0.01333 -2.90700 D23 1.27011 -0.00275 0.00052 -0.01376 -0.01147 1.25863 D24 -0.83826 0.01001 0.00923 0.06423 0.07116 -0.76710 D25 1.97308 0.00123 -0.00490 -0.00099 -0.00549 1.96759 D26 -2.07607 -0.00387 -0.00397 -0.03306 -0.03735 -2.11342 D27 -0.16023 -0.00008 -0.00545 -0.02552 -0.03204 -0.19227 D28 -1.27720 0.00506 0.00872 0.06904 0.07852 -1.19868 D29 1.83237 0.00392 0.00118 0.03462 0.03548 1.86785 D30 0.09282 -0.00039 0.00106 0.00880 0.00938 0.10220 D31 -1.78169 0.00694 0.00578 0.05132 0.05723 -1.72446 D32 0.39574 0.00269 0.00388 0.02760 0.03120 0.42695 D33 2.33353 0.00826 0.00724 0.05986 0.06701 2.40054 D34 2.56331 0.00138 0.00248 0.01936 0.02166 2.58497 D35 -1.54245 -0.00287 0.00058 -0.00437 -0.00437 -1.54682 D36 0.39534 0.00271 0.00395 0.02789 0.03144 0.42678 D37 0.38654 0.00545 0.00424 0.04239 0.04689 0.43343 D38 2.56398 0.00120 0.00233 0.01867 0.02086 2.58483 D39 -1.78143 0.00678 0.00570 0.05092 0.05667 -1.72475 D40 2.20123 0.01007 0.00819 0.07922 0.08521 2.28644 D41 -0.84252 0.01002 0.00924 0.06491 0.07196 -0.77056 D42 -1.97501 -0.00249 -0.00060 0.00218 0.00327 -1.97174 D43 1.26444 -0.00253 0.00045 -0.01212 -0.00999 1.25445 D44 0.11896 0.00332 0.00129 0.02593 0.02739 0.14635 D45 -2.92478 0.00328 0.00234 0.01163 0.01414 -2.91065 Item Value Threshold Converged? Maximum Force 0.042843 0.000450 NO RMS Force 0.010564 0.000300 NO Maximum Displacement 0.257597 0.001800 NO RMS Displacement 0.072004 0.001200 NO Predicted change in Energy=-3.171501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538026 -0.638667 0.377898 2 1 0 2.029086 -1.593579 0.358610 3 6 0 1.778399 2.355845 -0.519852 4 6 0 2.453611 1.366335 -1.076582 5 1 0 3.499176 1.432246 -1.312804 6 6 0 -0.491565 0.827323 0.024756 7 1 0 -1.101187 0.791594 -0.873710 8 1 0 -1.169514 0.930817 0.866589 9 6 0 0.344534 2.291973 -0.036756 10 1 0 -0.265844 2.932294 -0.666443 11 1 0 0.305818 2.701801 0.968476 12 6 0 0.243958 -0.490305 0.150134 13 1 0 2.161969 0.213326 0.520083 14 1 0 1.986499 0.423797 -1.247513 15 1 0 -0.392549 -1.337518 -0.050473 16 1 0 2.249505 3.298064 -0.288912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073949 0.000000 3 C 3.135417 4.053700 0.000000 4 C 2.640803 3.316789 1.320980 0.000000 5 H 3.315608 3.756382 2.107814 1.073942 0.000000 6 C 2.528454 3.510827 2.790289 3.190225 4.252177 7 H 3.252325 4.123866 3.296075 3.606670 4.665466 8 H 3.167471 4.106295 3.555716 4.134323 5.176664 9 C 3.191397 4.253416 1.514408 2.527103 3.509871 10 H 4.134774 5.176964 2.129017 3.164787 4.104059 11 H 3.609134 4.668177 2.122097 3.252498 4.124747 12 C 1.322309 2.108876 3.302114 3.136003 4.053743 13 H 1.065558 1.818966 2.412255 1.990935 2.575531 14 H 1.992967 2.579002 2.074995 1.065734 1.819182 15 H 2.097383 2.469258 4.309786 4.057628 4.940708 16 H 4.055698 4.939234 1.078448 2.096105 2.468058 6 7 8 9 10 6 C 0.000000 7 H 1.086350 0.000000 8 H 1.085822 1.747196 0.000000 9 C 1.687614 2.245381 2.227357 0.000000 10 H 2.227017 2.307239 2.678193 1.085853 0.000000 11 H 2.245015 3.003698 2.307243 1.086254 1.747250 12 C 1.514218 2.121541 2.128567 2.790361 3.555401 13 H 2.768318 3.595169 3.425440 2.816720 3.833394 14 H 2.814658 3.131901 3.832351 2.766236 3.421001 15 H 2.168410 2.390189 2.567103 3.703604 4.315873 16 H 3.703567 4.225105 4.316102 2.169036 2.569689 11 12 13 14 15 11 H 0.000000 12 C 3.295914 0.000000 13 H 3.136696 2.076229 0.000000 14 H 3.595079 2.413597 1.788709 0.000000 15 H 4.223987 1.078496 3.042403 3.192962 0.000000 16 H 2.390496 4.308911 3.190257 3.041298 5.340966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253072 -1.200626 -0.415537 2 1 0 1.842304 -2.097127 -0.365952 3 6 0 -1.647542 -0.051278 -0.105257 4 6 0 -1.253294 -1.199113 0.416310 5 1 0 -1.841753 -2.096162 0.367619 6 6 0 0.820858 1.214678 0.194854 7 1 0 0.888360 1.591803 1.211406 8 1 0 1.259248 1.966602 -0.454325 9 6 0 -0.821199 1.214662 -0.194621 10 1 0 -1.259473 1.965418 0.456039 11 1 0 -0.888454 1.593638 -1.210397 12 6 0 1.647956 -0.050411 0.103669 13 1 0 0.282987 -1.293263 -0.846545 14 1 0 -0.283994 -1.289815 0.849922 15 1 0 2.604199 0.047060 0.592805 16 1 0 -2.602536 0.044370 -0.597077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7566194 3.2476628 2.1086196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8914715250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.639909038 A.U. after 11 cycles Convg = 0.4943D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015667505 -0.014722027 0.018304368 2 1 -0.003555144 -0.002671650 0.003400814 3 6 0.001930502 -0.008212254 0.000947728 4 6 0.001367244 0.022114526 -0.016602449 5 1 -0.000196922 0.004783955 -0.002706652 6 6 0.018689648 0.034936569 -0.003991852 7 1 0.000693691 -0.000633737 0.001049939 8 1 -0.001192404 0.000726259 -0.001340105 9 6 -0.019954381 -0.034210797 0.004208772 10 1 -0.000779250 0.000487730 0.001686469 11 1 0.000646803 -0.000075924 -0.001236411 12 6 0.009307562 0.002415008 -0.002332848 13 1 -0.002793342 -0.012769378 0.016868074 14 1 0.005473768 0.011285359 -0.017275140 15 1 0.003598903 -0.001551893 0.002037303 16 1 0.002430827 -0.001901746 -0.003018009 ------------------------------------------------------------------- Cartesian Forces: Max 0.034936569 RMS 0.011113167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035897559 RMS 0.005605503 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.24D-02 DEPred=-3.17D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 6.14D-01 DXNew= 2.4000D+00 1.8434D+00 Trust test= 1.02D+00 RLast= 6.14D-01 DXMaxT set to 1.84D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00251 0.00419 0.01177 0.02184 Eigenvalues --- 0.02530 0.02926 0.03625 0.04062 0.05012 Eigenvalues --- 0.05239 0.05982 0.06249 0.06565 0.10592 Eigenvalues --- 0.10858 0.11013 0.12065 0.12155 0.12980 Eigenvalues --- 0.13124 0.14612 0.15468 0.15930 0.19053 Eigenvalues --- 0.21978 0.25185 0.26251 0.27678 0.28542 Eigenvalues --- 0.30800 0.36240 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37343 0.48982 Eigenvalues --- 0.63292 0.737171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68471906D-02 EMin= 2.41100707D-03 Quartic linear search produced a step of 0.62535. Iteration 1 RMS(Cart)= 0.05496735 RMS(Int)= 0.02548261 Iteration 2 RMS(Cart)= 0.02325185 RMS(Int)= 0.00120627 Iteration 3 RMS(Cart)= 0.00015519 RMS(Int)= 0.00119982 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00119982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 0.00069 -0.01881 0.01350 -0.00531 2.02416 R2 2.49880 -0.01186 -0.02465 -0.00785 -0.03301 2.46580 R3 2.01361 0.00073 0.01440 -0.05312 -0.03917 1.97445 R4 3.76616 0.02221 0.21518 0.16371 0.37852 4.14469 R5 2.49629 -0.01021 -0.03056 0.00654 -0.02452 2.47177 R6 2.86182 0.00324 -0.02758 0.02687 -0.00010 2.86172 R7 2.03797 -0.00125 -0.01334 0.00561 -0.00774 2.03023 R8 2.02946 0.00070 -0.01853 0.01340 -0.00513 2.02433 R9 3.76232 0.02224 0.21469 0.16368 0.37800 4.14032 R10 2.01394 0.00062 0.01378 -0.05327 -0.03995 1.97400 R11 2.05290 -0.00124 0.02323 -0.01790 0.00533 2.05824 R12 2.05191 -0.00023 0.01700 -0.01083 0.00617 2.05808 R13 3.18913 -0.03590 0.04410 -0.09770 -0.05238 3.13675 R14 2.86146 0.00350 -0.02748 0.02762 0.00074 2.86219 R15 2.05197 -0.00025 0.01722 -0.01103 0.00618 2.05815 R16 2.05272 -0.00120 0.02298 -0.01765 0.00533 2.05805 R17 2.03806 -0.00128 -0.01336 0.00544 -0.00793 2.03014 A1 2.14617 0.00036 -0.01634 -0.00091 -0.01548 2.13069 A2 2.03264 0.00372 0.01510 0.01231 0.02822 2.06086 A3 1.93529 0.00444 0.02679 0.06142 0.08813 2.02342 A4 2.10171 -0.00406 -0.00011 -0.01114 -0.01463 2.08708 A5 1.59073 -0.00481 -0.02130 -0.03155 -0.05342 1.53730 A6 1.10493 0.00038 -0.02209 -0.02541 -0.04675 1.05818 A7 2.19791 0.00127 -0.00805 0.02446 0.01404 2.21194 A8 2.11930 -0.00445 -0.01278 -0.01545 -0.02868 2.09062 A9 1.96291 0.00328 0.02155 -0.00340 0.01771 1.98062 A10 2.14643 0.00041 -0.01653 -0.00056 -0.01532 2.13111 A11 1.59174 -0.00487 -0.02117 -0.03271 -0.05447 1.53727 A12 2.10139 -0.00408 -0.00067 -0.01091 -0.01495 2.08644 A13 1.93323 0.00445 0.02664 0.06095 0.08751 2.02074 A14 2.03277 0.00370 0.01589 0.01161 0.02826 2.06103 A15 1.10653 0.00037 -0.02181 -0.02531 -0.04641 1.06012 A16 1.86918 -0.00014 -0.00260 -0.00630 -0.01186 1.85732 A17 1.85086 -0.00137 0.04361 -0.01413 0.02936 1.88022 A18 1.88856 0.00026 -0.04134 0.02752 -0.01559 1.87297 A19 1.82851 -0.00051 0.02514 -0.02908 -0.00401 1.82450 A20 1.89866 -0.00207 -0.03620 0.02118 -0.01597 1.88270 A21 2.11480 0.00350 0.01616 -0.00202 0.01516 2.12997 A22 2.11451 0.00330 0.01840 -0.00426 0.01518 2.12969 A23 1.89902 -0.00207 -0.03764 0.02154 -0.01711 1.88191 A24 1.88919 0.00029 -0.04137 0.02763 -0.01560 1.87359 A25 1.82805 -0.00036 0.02508 -0.02807 -0.00301 1.82504 A26 1.85048 -0.00130 0.04237 -0.01287 0.02939 1.87987 A27 1.86934 -0.00017 -0.00202 -0.00668 -0.01171 1.85763 A28 2.19847 0.00151 -0.00858 0.02569 0.01463 2.21311 A29 2.11938 -0.00468 -0.01149 -0.01785 -0.02983 2.08954 A30 1.96220 0.00327 0.02078 -0.00195 0.01833 1.98053 A31 2.02842 -0.00040 0.02066 0.02215 0.04156 2.06998 A32 2.02562 -0.00031 0.02067 0.02212 0.04152 2.06714 D1 -3.02906 -0.00123 -0.00695 -0.06314 -0.07002 -3.09908 D2 0.02087 0.00031 0.00369 0.02249 0.02503 0.04590 D3 0.03142 -0.00058 -0.03548 -0.05855 -0.09338 -0.06196 D4 3.08135 0.00096 -0.02484 0.02708 0.00167 3.08302 D5 -1.00500 0.00087 0.00469 -0.01041 -0.00496 -1.00996 D6 2.04493 0.00241 0.01533 0.07522 0.09009 2.13501 D7 1.86994 0.00346 0.02259 0.07324 0.09488 1.96482 D8 -1.19565 0.00297 0.04992 0.06945 0.11919 -1.07646 D9 0.10244 -0.00044 0.00588 0.01552 0.01971 0.12215 D10 -2.11179 -0.00284 -0.02227 -0.02697 -0.05005 -2.16184 D11 1.96937 -0.00225 -0.00250 -0.02923 -0.03094 1.93843 D12 -0.19196 -0.00026 -0.02001 -0.04291 -0.06607 -0.25803 D13 -3.03136 -0.00111 -0.00724 -0.05825 -0.06549 -3.09685 D14 -1.00902 0.00099 0.00424 -0.00684 -0.00188 -1.01090 D15 0.03012 -0.00051 -0.03532 -0.05564 -0.09035 -0.06023 D16 0.01970 0.00037 0.00369 0.02414 0.02668 0.04637 D17 2.04204 0.00246 0.01517 0.07555 0.09029 2.13232 D18 3.08118 0.00097 -0.02439 0.02675 0.00181 3.08299 D19 0.15102 0.00125 0.01679 0.00380 0.02128 0.17230 D20 -1.96654 0.00112 0.00128 0.02659 0.02970 -1.93684 D21 2.29092 0.00227 0.05296 0.00807 0.06020 2.35112 D22 -2.90700 0.00022 0.00834 -0.07156 -0.06384 -2.97083 D23 1.25863 0.00009 -0.00717 -0.04877 -0.05542 1.20321 D24 -0.76710 0.00124 0.04450 -0.06728 -0.02492 -0.79202 D25 1.96759 -0.00224 -0.00343 -0.02857 -0.03118 1.93640 D26 -2.11342 -0.00280 -0.02336 -0.02657 -0.05078 -2.16420 D27 -0.19227 -0.00025 -0.02004 -0.04298 -0.06616 -0.25843 D28 -1.19868 0.00306 0.04911 0.07093 0.11984 -1.07884 D29 1.86785 0.00350 0.02219 0.07291 0.09412 1.96197 D30 0.10220 -0.00043 0.00587 0.01547 0.01965 0.12186 D31 -1.72446 0.00190 0.03579 0.02336 0.05929 -1.66516 D32 0.42695 0.00109 0.01951 0.02465 0.04387 0.47082 D33 2.40054 0.00022 0.04191 0.00002 0.04152 2.44206 D34 2.58497 0.00283 0.01354 0.04854 0.06227 2.64723 D35 -1.54682 0.00203 -0.00273 0.04984 0.04685 -1.49997 D36 0.42678 0.00115 0.01966 0.02520 0.04450 0.47128 D37 0.43343 0.00363 0.02932 0.04706 0.07704 0.51047 D38 2.58483 0.00282 0.01304 0.04836 0.06162 2.64645 D39 -1.72475 0.00195 0.03544 0.02372 0.05927 -1.66549 D40 2.28644 0.00227 0.05329 0.01000 0.06256 2.34900 D41 -0.77056 0.00121 0.04500 -0.06814 -0.02524 -0.79580 D42 -1.97174 0.00114 0.00204 0.02865 0.03249 -1.93925 D43 1.25445 0.00008 -0.00625 -0.04948 -0.05531 1.19914 D44 0.14635 0.00122 0.01713 0.00585 0.02371 0.17006 D45 -2.91065 0.00016 0.00884 -0.07229 -0.06409 -2.97473 Item Value Threshold Converged? Maximum Force 0.035898 0.000450 NO RMS Force 0.005606 0.000300 NO Maximum Displacement 0.278816 0.001800 NO RMS Displacement 0.072522 0.001200 NO Predicted change in Energy=-1.363686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493767 -0.695409 0.455137 2 1 0 1.925037 -1.674667 0.504144 3 6 0 1.788560 2.367592 -0.518090 4 6 0 2.463575 1.442023 -1.149405 5 1 0 3.486050 1.579789 -1.437665 6 6 0 -0.464667 0.827221 -0.003784 7 1 0 -1.058012 0.778854 -0.915869 8 1 0 -1.171850 0.925685 0.818596 9 6 0 0.363727 2.265585 -0.015374 10 1 0 -0.251398 2.931107 -0.619440 11 1 0 0.347305 2.665498 0.997486 12 6 0 0.240364 -0.504843 0.146459 13 1 0 2.127337 0.127331 0.570724 14 1 0 2.032031 0.502926 -1.301198 15 1 0 -0.400134 -1.349911 -0.026016 16 1 0 2.248229 3.316565 -0.312203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071140 0.000000 3 C 3.227390 4.171744 0.000000 4 C 2.843185 3.569035 1.308006 0.000000 5 H 3.567690 4.098642 2.085120 1.071227 0.000000 6 C 2.522791 3.496873 2.777460 3.203909 4.269724 7 H 3.250336 4.115189 3.284096 3.591087 4.643519 8 H 3.140949 4.056034 3.553850 4.166047 5.216761 9 C 3.204037 4.270032 1.514357 2.524607 3.498876 10 H 4.165565 5.216557 2.118785 3.141547 4.057595 11 H 3.592244 4.644315 2.112566 3.253403 4.118307 12 C 1.304843 2.081958 3.330078 3.226797 4.170086 13 H 1.044832 1.814540 2.513773 2.190962 2.826546 14 H 2.193273 2.830657 2.037035 1.044593 1.814505 15 H 2.060763 2.406855 4.341929 4.154243 5.067378 16 H 4.153789 5.067867 1.074354 2.064265 2.411485 6 7 8 9 10 6 C 0.000000 7 H 1.089172 0.000000 8 H 1.089088 1.744388 0.000000 9 C 1.659898 2.245573 2.202006 0.000000 10 H 2.202465 2.317475 2.633799 1.089126 0.000000 11 H 2.245240 3.032370 2.316632 1.089076 1.744546 12 C 1.514608 2.112392 2.119558 2.777891 3.554460 13 H 2.745613 3.575037 3.403445 2.833012 3.864716 14 H 2.832305 3.126176 3.864855 2.746552 3.402192 15 H 2.178202 2.399226 2.547009 3.695322 4.324511 16 H 3.694829 4.211367 4.323419 2.178076 2.547765 11 12 13 14 15 11 H 0.000000 12 C 3.284319 0.000000 13 H 3.129366 2.034776 0.000000 14 H 3.577565 2.514235 1.911609 0.000000 15 H 4.210669 1.074302 2.987717 3.312782 0.000000 16 H 2.398476 4.341089 3.311403 2.990220 5.373242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351817 -1.176615 -0.441746 2 1 0 2.006877 -2.023943 -0.425199 3 6 0 -1.658898 -0.052232 -0.146100 4 6 0 -1.350477 -1.179042 0.442165 5 1 0 -2.002991 -2.028392 0.423214 6 6 0 0.796227 1.190076 0.232471 7 1 0 0.842082 1.544471 1.261352 8 1 0 1.259411 1.962367 -0.380016 9 6 0 -0.797465 1.190303 -0.231649 10 1 0 -1.261556 1.960681 0.382624 11 1 0 -0.843066 1.546932 -1.259667 12 6 0 1.658455 -0.052061 0.144741 13 1 0 0.403998 -1.295943 -0.864917 14 1 0 -0.403640 -1.295634 0.867702 15 1 0 2.612205 0.054031 0.627681 16 1 0 -2.611277 0.052865 -0.632067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8491705 3.0711881 2.0753354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2068487299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.657056667 A.U. after 11 cycles Convg = 0.4210D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001936614 -0.018340987 0.005465583 2 1 -0.000272092 -0.002330124 0.003355705 3 6 -0.006526841 0.003252826 0.000707201 4 6 0.011263881 0.015182571 -0.005242984 5 1 0.000911339 0.002014622 -0.003465073 6 6 0.012325209 0.026492579 -0.004004685 7 1 0.002458757 0.002664601 0.001598204 8 1 -0.000075020 0.000114971 -0.002614783 9 6 -0.015777171 -0.024588249 0.004313620 10 1 0.000389535 -0.000396222 0.002619393 11 1 -0.001435532 -0.003166153 -0.001734816 12 6 -0.010319028 0.004640463 0.000608708 13 1 0.013002601 0.005735278 0.013967402 14 1 -0.002352386 -0.012152924 -0.015723902 15 1 -0.002031067 -0.001345506 -0.000203976 16 1 0.000374428 0.002222252 0.000354402 ------------------------------------------------------------------- Cartesian Forces: Max 0.026492579 RMS 0.008619322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029826293 RMS 0.004986637 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.71D-02 DEPred=-1.36D-02 R= 1.26D+00 SS= 1.41D+00 RLast= 7.02D-01 DXNew= 3.1002D+00 2.1066D+00 Trust test= 1.26D+00 RLast= 7.02D-01 DXMaxT set to 2.11D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00260 0.00427 0.01153 0.01611 Eigenvalues --- 0.02616 0.02907 0.03510 0.03682 0.04743 Eigenvalues --- 0.04904 0.04988 0.06245 0.06511 0.10868 Eigenvalues --- 0.11014 0.11698 0.11935 0.12330 0.13148 Eigenvalues --- 0.13269 0.15153 0.15610 0.16002 0.19124 Eigenvalues --- 0.21906 0.25735 0.27002 0.28067 0.29403 Eigenvalues --- 0.30703 0.35939 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37283 0.37345 0.45189 Eigenvalues --- 0.63810 0.775801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50570162D-02 EMin= 2.36827490D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.07624282 RMS(Int)= 0.03340939 Iteration 2 RMS(Cart)= 0.02730055 RMS(Int)= 0.00338846 Iteration 3 RMS(Cart)= 0.00286141 RMS(Int)= 0.00141535 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00141535 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02416 0.00217 -0.00413 0.00363 -0.00050 2.02366 R2 2.46580 0.01325 -0.02570 0.05268 0.02668 2.49248 R3 1.97445 0.01630 -0.03049 0.10591 0.07541 2.04985 R4 4.14469 0.01060 0.29470 0.14112 0.43545 4.58013 R5 2.47177 0.00891 -0.01909 0.02413 0.00479 2.47656 R6 2.86172 0.00346 -0.00007 0.00054 0.00092 2.86264 R7 2.03023 0.00219 -0.00602 0.00645 0.00043 2.03066 R8 2.02433 0.00206 -0.00399 0.00321 -0.00078 2.02355 R9 4.14032 0.01060 0.29429 0.14094 0.43479 4.57511 R10 1.97400 0.01656 -0.03110 0.10657 0.07552 2.04952 R11 2.05824 -0.00280 0.00415 -0.00355 0.00060 2.05884 R12 2.05808 -0.00192 0.00480 -0.00172 0.00308 2.06116 R13 3.13675 -0.02983 -0.04078 -0.03407 -0.07403 3.06272 R14 2.86219 0.00303 0.00057 -0.00076 0.00023 2.86242 R15 2.05815 -0.00191 0.00481 -0.00161 0.00320 2.06135 R16 2.05805 -0.00275 0.00415 -0.00348 0.00067 2.05872 R17 2.03014 0.00230 -0.00617 0.00694 0.00077 2.03091 A1 2.13069 0.00314 -0.01206 0.00865 -0.00061 2.13008 A2 2.06086 0.00132 0.02197 -0.00794 0.01421 2.07508 A3 2.02342 0.00136 0.06861 0.04441 0.11326 2.13668 A4 2.08708 -0.00432 -0.01139 0.00274 -0.01195 2.07512 A5 1.53730 -0.00495 -0.04159 -0.03265 -0.07356 1.46374 A6 1.05818 0.00333 -0.03640 0.02406 -0.01227 1.04591 A7 2.21194 0.00008 0.01093 0.01081 0.01791 2.22986 A8 2.09062 0.00050 -0.02233 -0.00185 -0.02436 2.06626 A9 1.98062 -0.00058 0.01379 -0.00896 0.00452 1.98514 A10 2.13111 0.00293 -0.01193 0.00716 -0.00194 2.12917 A11 1.53727 -0.00474 -0.04241 -0.03083 -0.07263 1.46464 A12 2.08644 -0.00411 -0.01164 0.00350 -0.01143 2.07501 A13 2.02074 0.00126 0.06813 0.04500 0.11333 2.13407 A14 2.06103 0.00132 0.02200 -0.00698 0.01512 2.07615 A15 1.06012 0.00332 -0.03613 0.02403 -0.01203 1.04809 A16 1.85732 0.00037 -0.00923 -0.00360 -0.01296 1.84436 A17 1.88022 -0.00337 0.02285 -0.01386 0.00838 1.88860 A18 1.87297 0.00135 -0.01214 0.02782 0.01561 1.88858 A19 1.82450 -0.00143 -0.00312 0.00168 -0.00069 1.82381 A20 1.88270 -0.00194 -0.01243 -0.01841 -0.03104 1.85166 A21 2.12997 0.00457 0.01181 0.00424 0.01498 2.14495 A22 2.12969 0.00492 0.01182 0.00673 0.01742 2.14711 A23 1.88191 -0.00191 -0.01332 -0.01824 -0.03173 1.85018 A24 1.87359 0.00116 -0.01214 0.02687 0.01465 1.88824 A25 1.82504 -0.00172 -0.00235 0.00124 -0.00035 1.82469 A26 1.87987 -0.00332 0.02288 -0.01508 0.00726 1.88713 A27 1.85763 0.00039 -0.00912 -0.00392 -0.01321 1.84442 A28 2.21311 -0.00060 0.01139 0.00783 0.01550 2.22860 A29 2.08954 0.00108 -0.02323 0.00221 -0.02121 2.06834 A30 1.98053 -0.00048 0.01427 -0.01002 0.00396 1.98450 A31 2.06998 -0.00341 0.03235 -0.02988 0.00037 2.07035 A32 2.06714 -0.00352 0.03232 -0.03015 0.00000 2.06713 D1 -3.09908 -0.00116 -0.05452 -0.04782 -0.10299 3.08111 D2 0.04590 -0.00101 0.01948 -0.05650 -0.03847 0.00743 D3 -0.06196 0.00050 -0.07270 -0.00884 -0.08133 -0.14329 D4 3.08302 0.00064 0.00130 -0.01752 -0.01681 3.06621 D5 -1.00996 -0.00198 -0.00387 -0.01370 -0.01613 -1.02609 D6 2.13501 -0.00183 0.07014 -0.02238 0.04840 2.18341 D7 1.96482 0.00325 0.07387 0.09313 0.16513 2.12995 D8 -1.07646 0.00153 0.09279 0.05474 0.14499 -0.93147 D9 0.12215 0.00085 0.01534 0.02620 0.03846 0.16061 D10 -2.16184 -0.00235 -0.03897 -0.03032 -0.07136 -2.23320 D11 1.93843 -0.00354 -0.02409 -0.03499 -0.05837 1.88006 D12 -0.25803 -0.00028 -0.05144 -0.05105 -0.10634 -0.36437 D13 -3.09685 -0.00139 -0.05098 -0.05643 -0.10810 3.07824 D14 -1.01090 -0.00225 -0.00146 -0.02080 -0.02090 -1.03180 D15 -0.06023 0.00026 -0.07034 -0.01494 -0.08517 -0.14540 D16 0.04637 -0.00113 0.02077 -0.05774 -0.03848 0.00789 D17 2.13232 -0.00199 0.07029 -0.02211 0.04871 2.18103 D18 3.08299 0.00052 0.00141 -0.01625 -0.01555 3.06744 D19 0.17230 -0.00117 0.01657 -0.03008 -0.01235 0.15995 D20 -1.93684 -0.00069 0.02312 -0.02007 0.00460 -1.93224 D21 2.35112 -0.00078 0.04687 -0.01990 0.02821 2.37933 D22 -2.97083 -0.00142 -0.04970 -0.02884 -0.07927 -3.05011 D23 1.20321 -0.00094 -0.04315 -0.01882 -0.06233 1.14088 D24 -0.79202 -0.00103 -0.01940 -0.01865 -0.03871 -0.83073 D25 1.93640 -0.00345 -0.02428 -0.03552 -0.05914 1.87726 D26 -2.16420 -0.00239 -0.03954 -0.03134 -0.07307 -2.23727 D27 -0.25843 -0.00030 -0.05151 -0.05116 -0.10655 -0.36497 D28 -1.07884 0.00141 0.09330 0.05268 0.14346 -0.93538 D29 1.96197 0.00311 0.07328 0.09333 0.16472 2.12670 D30 0.12186 0.00083 0.01530 0.02610 0.03829 0.16015 D31 -1.66516 0.00082 0.04616 0.05415 0.10095 -1.56421 D32 0.47082 0.00010 0.03416 0.03496 0.06912 0.53994 D33 2.44206 -0.00162 0.03233 0.02480 0.05705 2.49911 D34 2.64723 0.00246 0.04848 0.06322 0.11243 2.75966 D35 -1.49997 0.00174 0.03647 0.04404 0.08060 -1.41937 D36 0.47128 0.00002 0.03464 0.03388 0.06853 0.53981 D37 0.51047 0.00320 0.05998 0.08401 0.14529 0.65576 D38 2.64645 0.00248 0.04797 0.06482 0.11346 2.75991 D39 -1.66549 0.00076 0.04614 0.05466 0.10139 -1.56410 D40 2.34900 -0.00081 0.04870 -0.02394 0.02604 2.37503 D41 -0.79580 -0.00095 -0.01965 -0.01570 -0.03593 -0.83173 D42 -1.93925 -0.00066 0.02529 -0.02332 0.00349 -1.93576 D43 1.19914 -0.00080 -0.04306 -0.01509 -0.05847 1.14066 D44 0.17006 -0.00103 0.01846 -0.03476 -0.01501 0.15505 D45 -2.97473 -0.00116 -0.04990 -0.02653 -0.07698 -3.05171 Item Value Threshold Converged? Maximum Force 0.029826 0.000450 NO RMS Force 0.004987 0.000300 NO Maximum Displacement 0.405919 0.001800 NO RMS Displacement 0.095758 0.001200 NO Predicted change in Energy=-1.065679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454862 -0.766343 0.555808 2 1 0 1.810439 -1.763199 0.718947 3 6 0 1.794903 2.384315 -0.521882 4 6 0 2.478034 1.529541 -1.243136 5 1 0 3.451052 1.760402 -1.626000 6 6 0 -0.432155 0.830690 -0.048872 7 1 0 -0.983880 0.805178 -0.987985 8 1 0 -1.186607 0.919444 0.733811 9 6 0 0.388566 2.226615 0.018577 10 1 0 -0.228301 2.934244 -0.536967 11 1 0 0.379783 2.575390 1.050630 12 6 0 0.223829 -0.519840 0.151505 13 1 0 2.150065 0.060611 0.653212 14 1 0 2.077644 0.532828 -1.393198 15 1 0 -0.438812 -1.350299 -0.010515 16 1 0 2.230497 3.345771 -0.320434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070874 0.000000 3 C 3.347192 4.329177 0.000000 4 C 3.090981 3.890706 1.310539 0.000000 5 H 3.889665 4.539400 2.085946 1.070815 0.000000 6 C 2.544992 3.513835 2.756316 3.222399 4.293133 7 H 3.286402 4.161538 3.229947 3.546075 4.581281 8 H 3.138618 4.022323 3.551340 4.208340 5.271034 9 C 3.222328 4.293117 1.514843 2.538445 3.507250 10 H 4.209696 5.272547 2.096665 3.129874 4.012671 11 H 3.545113 4.580409 2.124117 3.279911 4.154666 12 C 1.318964 2.094102 3.369843 3.350586 4.332896 13 H 1.084735 1.856328 2.628038 2.421044 3.126765 14 H 2.423701 3.131181 2.065705 1.084559 1.856713 15 H 2.061001 2.400361 4.381589 4.280283 5.236152 16 H 4.275382 5.230520 1.074579 2.052155 2.389069 6 7 8 9 10 6 C 0.000000 7 H 1.089489 0.000000 8 H 1.090719 1.737452 0.000000 9 C 1.620721 2.217489 2.168277 0.000000 10 H 2.169039 2.303744 2.567615 1.090822 0.000000 11 H 2.216332 3.024761 2.301328 1.089429 1.737529 12 C 1.514727 2.124306 2.097606 2.754600 3.550931 13 H 2.784565 3.615179 3.446371 2.863077 3.915471 14 H 2.862695 3.100210 3.915223 2.777590 3.437631 15 H 2.181336 2.428709 2.502989 3.671472 4.321894 16 H 3.672750 4.151199 4.321469 2.181777 2.502385 11 12 13 14 15 11 H 0.000000 12 C 3.226949 0.000000 13 H 3.100960 2.073408 0.000000 14 H 3.609306 2.632650 2.101434 0.000000 15 H 4.148151 1.074712 3.022166 3.433733 0.000000 16 H 2.428672 4.380912 3.427350 3.014438 5.410576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470279 -1.164119 -0.468702 2 1 0 2.206741 -1.940220 -0.514120 3 6 0 -1.672394 -0.044627 -0.196607 4 6 0 -1.474557 -1.155210 0.470460 5 1 0 -2.213950 -1.928361 0.517139 6 6 0 0.759271 1.159954 0.286372 7 1 0 0.729339 1.488195 1.324807 8 1 0 1.258048 1.960448 -0.261441 9 6 0 -0.756211 1.158279 -0.288127 10 1 0 -1.256708 1.959759 0.256873 11 1 0 -0.725054 1.483723 -1.327343 12 6 0 1.674423 -0.043728 0.196665 13 1 0 0.499041 -1.336150 -0.920089 14 1 0 -0.505365 -1.327397 0.925749 15 1 0 2.614250 0.089585 0.700607 16 1 0 -2.611214 0.087127 -0.702549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9067345 2.8631203 2.0271887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2306062619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.668939448 A.U. after 12 cycles Convg = 0.3022D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618053 0.014908935 -0.002983711 2 1 0.000940812 -0.000942483 0.000544094 3 6 -0.003817956 0.001964823 -0.003063236 4 6 -0.006035017 -0.015837020 -0.001172931 5 1 0.001273018 -0.000632411 -0.001070267 6 6 0.007229089 0.017479923 -0.003925136 7 1 0.003631380 0.000938022 0.000994062 8 1 -0.000088138 0.000774295 -0.003041001 9 6 -0.010723804 -0.015016288 0.004693937 10 1 -0.000044546 -0.000853285 0.003123851 11 1 0.000634336 -0.003345346 -0.001696384 12 6 0.007572207 -0.000066378 0.007221361 13 1 -0.004325861 -0.014092845 0.008425189 14 1 0.008096249 0.011691569 -0.009245836 15 1 -0.003276561 -0.000242624 -0.000006648 16 1 -0.001683260 0.003271111 0.001202657 ------------------------------------------------------------------- Cartesian Forces: Max 0.017479923 RMS 0.006535368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022634720 RMS 0.003539688 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.19D-02 DEPred=-1.07D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 8.56D-01 DXNew= 3.5428D+00 2.5688D+00 Trust test= 1.12D+00 RLast= 8.56D-01 DXMaxT set to 2.57D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00256 0.00435 0.01024 0.01265 Eigenvalues --- 0.02657 0.03028 0.03334 0.03524 0.04622 Eigenvalues --- 0.04682 0.05099 0.06230 0.06466 0.11025 Eigenvalues --- 0.11172 0.11382 0.11519 0.12606 0.13386 Eigenvalues --- 0.13450 0.15726 0.15884 0.15964 0.19122 Eigenvalues --- 0.21688 0.25569 0.26967 0.28270 0.31101 Eigenvalues --- 0.33948 0.37073 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37284 0.37488 0.44698 Eigenvalues --- 0.65990 0.769941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.23239241D-03 EMin= 2.39923267D-03 Quartic linear search produced a step of 0.44523. Iteration 1 RMS(Cart)= 0.07068570 RMS(Int)= 0.01727854 Iteration 2 RMS(Cart)= 0.01583174 RMS(Int)= 0.00104375 Iteration 3 RMS(Cart)= 0.00007090 RMS(Int)= 0.00104239 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 0.00127 -0.00022 0.00150 0.00128 2.02494 R2 2.49248 -0.00410 0.01188 -0.02735 -0.01533 2.47715 R3 2.04985 -0.01299 0.03357 -0.06655 -0.03230 2.01755 R4 4.58013 0.00367 0.19387 0.12622 0.31998 4.90011 R5 2.47656 0.00689 0.00213 0.01627 0.01857 2.49513 R6 2.86264 -0.00004 0.00041 -0.00494 -0.00470 2.85794 R7 2.03066 0.00247 0.00019 0.00648 0.00667 2.03733 R8 2.02355 0.00140 -0.00035 0.00191 0.00157 2.02511 R9 4.57511 0.00389 0.19358 0.12606 0.31947 4.89458 R10 2.04952 -0.01311 0.03363 -0.06603 -0.03169 2.01783 R11 2.05884 -0.00272 0.00027 -0.00695 -0.00669 2.05215 R12 2.06116 -0.00206 0.00137 -0.00544 -0.00407 2.05709 R13 3.06272 -0.02263 -0.03296 -0.09298 -0.12632 2.93640 R14 2.86242 0.00078 0.00010 -0.00451 -0.00462 2.85780 R15 2.06135 -0.00212 0.00143 -0.00562 -0.00420 2.05716 R16 2.05872 -0.00268 0.00030 -0.00685 -0.00656 2.05217 R17 2.03091 0.00221 0.00034 0.00571 0.00605 2.03696 A1 2.13008 0.00061 -0.00027 -0.00653 -0.00576 2.12432 A2 2.07508 -0.00195 0.00633 -0.00146 0.00394 2.07902 A3 2.13668 -0.00059 0.05043 0.03003 0.08161 2.21829 A4 2.07512 0.00143 -0.00532 0.01027 0.00401 2.07913 A5 1.46374 -0.00173 -0.03275 -0.00278 -0.03535 1.42839 A6 1.04591 0.00408 -0.00546 0.00614 0.00042 1.04632 A7 2.22986 -0.00039 0.00797 0.00186 0.00772 2.23757 A8 2.06626 0.00312 -0.01085 0.02035 0.01008 2.07634 A9 1.98514 -0.00272 0.00201 -0.02133 -0.01868 1.96646 A10 2.12917 0.00113 -0.00086 -0.00405 -0.00380 2.12538 A11 1.46464 -0.00223 -0.03234 -0.00586 -0.03801 1.42663 A12 2.07501 0.00098 -0.00509 0.00982 0.00382 2.07882 A13 2.13407 -0.00020 0.05046 0.03010 0.08170 2.21577 A14 2.07615 -0.00201 0.00673 -0.00373 0.00206 2.07821 A15 1.04809 0.00399 -0.00536 0.00633 0.00076 1.04885 A16 1.84436 0.00023 -0.00577 -0.00184 -0.00769 1.83667 A17 1.88860 -0.00122 0.00373 0.00595 0.00958 1.89818 A18 1.88858 0.00142 0.00695 0.01156 0.01914 1.90772 A19 1.82381 -0.00068 -0.00031 -0.00107 -0.00035 1.82346 A20 1.85166 -0.00034 -0.01382 -0.01958 -0.03282 1.81884 A21 2.14495 0.00051 0.00667 0.00274 0.00644 2.15139 A22 2.14711 -0.00062 0.00776 -0.00126 0.00348 2.15059 A23 1.85018 0.00008 -0.01413 -0.01736 -0.03093 1.81925 A24 1.88824 0.00180 0.00652 0.01262 0.01981 1.90805 A25 1.82469 -0.00018 -0.00016 -0.00221 -0.00139 1.82329 A26 1.88713 -0.00112 0.00323 0.00811 0.01131 1.89844 A27 1.84442 0.00008 -0.00588 -0.00176 -0.00772 1.83670 A28 2.22860 0.00111 0.00690 0.00488 0.00963 2.23823 A29 2.06834 0.00180 -0.00944 0.01461 0.00572 2.07406 A30 1.98450 -0.00290 0.00176 -0.01935 -0.01695 1.96755 A31 2.07035 -0.00422 0.00016 -0.01007 -0.01110 2.05925 A32 2.06713 -0.00402 0.00000 -0.01049 -0.01172 2.05542 D1 3.08111 -0.00018 -0.04586 0.00127 -0.04511 3.03600 D2 0.00743 -0.00016 -0.01713 -0.00080 -0.01832 -0.01089 D3 -0.14329 0.00111 -0.03621 0.03353 -0.00316 -0.14645 D4 3.06621 0.00113 -0.00748 0.03146 0.02363 3.08985 D5 -1.02609 -0.00190 -0.00718 0.03395 0.02833 -0.99777 D6 2.18341 -0.00188 0.02155 0.03188 0.05511 2.23852 D7 2.12995 0.00096 0.07352 0.04593 0.11793 2.24789 D8 -0.93147 -0.00040 0.06455 0.01497 0.07755 -0.85393 D9 0.16061 -0.00055 0.01712 0.00688 0.02104 0.18165 D10 -2.23320 -0.00130 -0.03177 -0.02774 -0.06084 -2.29404 D11 1.88006 -0.00067 -0.02599 -0.02693 -0.05296 1.82710 D12 -0.36437 -0.00152 -0.04735 -0.03892 -0.08823 -0.45260 D13 3.07824 0.00047 -0.04813 0.01579 -0.03289 3.04535 D14 -1.03180 -0.00096 -0.00931 0.04719 0.03945 -0.99235 D15 -0.14540 0.00181 -0.03792 0.04486 0.00642 -0.13898 D16 0.00789 0.00020 -0.01713 0.00036 -0.01726 -0.00937 D17 2.18103 -0.00123 0.02169 0.03175 0.05508 2.23612 D18 3.06744 0.00154 -0.00692 0.02943 0.02205 3.08949 D19 0.15995 -0.00089 -0.00550 -0.08523 -0.09010 0.06985 D20 -1.93224 -0.00027 0.00205 -0.06541 -0.06279 -1.99504 D21 2.37933 -0.00122 0.01256 -0.06078 -0.04772 2.33160 D22 -3.05011 -0.00043 -0.03529 -0.06900 -0.10400 3.12908 D23 1.14088 0.00019 -0.02775 -0.04918 -0.07669 1.06420 D24 -0.83073 -0.00076 -0.01724 -0.04455 -0.06162 -0.89235 D25 1.87726 -0.00075 -0.02633 -0.02523 -0.05159 1.82568 D26 -2.23727 -0.00097 -0.03253 -0.02516 -0.05908 -2.29635 D27 -0.36497 -0.00148 -0.04744 -0.03903 -0.08845 -0.45343 D28 -0.93538 0.00003 0.06387 0.01876 0.08065 -0.85473 D29 2.12670 0.00148 0.07334 0.04689 0.11861 2.24531 D30 0.16015 -0.00051 0.01705 0.00677 0.02083 0.18098 D31 -1.56421 0.00148 0.04495 0.09494 0.14030 -1.42391 D32 0.53994 0.00100 0.03077 0.06819 0.09911 0.63905 D33 2.49911 0.00054 0.02540 0.06855 0.09441 2.59352 D34 2.75966 0.00203 0.05006 0.09505 0.14520 2.90487 D35 -1.41937 0.00155 0.03589 0.06830 0.10401 -1.31536 D36 0.53981 0.00110 0.03051 0.06866 0.09931 0.63912 D37 0.65576 0.00277 0.06469 0.12101 0.18605 0.84181 D38 2.75991 0.00229 0.05052 0.09427 0.14486 2.90477 D39 -1.56410 0.00184 0.04514 0.09463 0.14016 -1.42394 D40 2.37503 -0.00119 0.01159 -0.05247 -0.04039 2.33464 D41 -0.83173 -0.00106 -0.01600 -0.04941 -0.06515 -0.89689 D42 -1.93576 -0.00044 0.00156 -0.05873 -0.05662 -1.99238 D43 1.14066 -0.00032 -0.02603 -0.05567 -0.08138 1.05928 D44 0.15505 -0.00134 -0.00668 -0.07611 -0.08217 0.07288 D45 -3.05171 -0.00122 -0.03427 -0.07305 -0.10693 3.12454 Item Value Threshold Converged? Maximum Force 0.022635 0.000450 NO RMS Force 0.003540 0.000300 NO Maximum Displacement 0.270637 0.001800 NO RMS Displacement 0.079564 0.001200 NO Predicted change in Energy=-5.722146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424776 -0.795174 0.621080 2 1 0 1.716359 -1.797710 0.862162 3 6 0 1.782402 2.391487 -0.542069 4 6 0 2.478936 1.572864 -1.308922 5 1 0 3.411110 1.867192 -1.748061 6 6 0 -0.381207 0.844241 -0.093177 7 1 0 -0.872294 0.835328 -1.061701 8 1 0 -1.186345 0.924533 0.635028 9 6 0 0.409576 2.173738 0.053879 10 1 0 -0.216007 2.917872 -0.435981 11 1 0 0.423583 2.457942 1.101897 12 6 0 0.225322 -0.515401 0.172344 13 1 0 2.141297 -0.009147 0.713915 14 1 0 2.123192 0.578180 -1.464559 15 1 0 -0.478943 -1.319744 0.034709 16 1 0 2.168164 3.379145 -0.347044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071550 0.000000 3 C 3.411103 4.418778 0.000000 4 C 3.231682 4.081164 1.320365 0.000000 5 H 4.080018 4.808009 2.093320 1.071644 0.000000 6 C 2.541539 3.506046 2.697532 3.192075 4.262245 7 H 3.281284 4.163564 3.120746 3.440322 4.459078 8 H 3.126586 3.985961 3.514395 4.199233 5.263488 9 C 3.188540 4.258333 1.512356 2.549613 3.514280 10 H 4.194790 5.258891 2.069294 3.135887 3.997682 11 H 3.437490 4.454135 2.133877 3.289359 4.170918 12 C 1.310850 2.084072 3.374148 3.410831 4.417459 13 H 1.067642 1.844317 2.733011 2.590102 3.345804 14 H 2.593025 3.350223 2.062815 1.067789 1.844087 15 H 2.059891 2.394260 4.384015 4.349893 5.335480 16 H 4.349118 5.335366 1.078108 2.069888 2.407024 6 7 8 9 10 6 C 0.000000 7 H 1.085949 0.000000 8 H 1.088566 1.727853 0.000000 9 C 1.553874 2.163111 2.108366 0.000000 10 H 2.108258 2.271393 2.462116 1.088601 0.000000 11 H 2.163312 2.998888 2.271822 1.085960 1.727913 12 C 1.512284 2.133565 2.068887 2.698046 3.514569 13 H 2.782570 3.598289 3.457048 2.863476 3.930215 14 H 2.867664 3.033374 3.934624 2.790689 3.464677 15 H 2.169962 2.449730 2.428493 3.604753 4.271776 16 H 3.604092 4.028166 4.271102 2.169419 2.430012 11 12 13 14 15 11 H 0.000000 12 C 3.121561 0.000000 13 H 3.031105 2.054398 0.000000 14 H 3.606782 2.734461 2.256331 0.000000 15 H 4.027946 1.077915 3.007431 3.552609 0.000000 16 H 2.447776 4.383136 3.550617 3.016002 5.406706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543997 -1.137134 -0.474481 2 1 0 2.340529 -1.849547 -0.553377 3 6 0 -1.672680 -0.029513 -0.225916 4 6 0 -1.545649 -1.142468 0.473054 5 1 0 -2.340432 -1.857748 0.544572 6 6 0 0.702173 1.119804 0.336064 7 1 0 0.591329 1.396430 1.380324 8 1 0 1.226891 1.953816 -0.126613 9 6 0 -0.700080 1.123619 -0.333412 10 1 0 -1.221560 1.957968 0.132392 11 1 0 -0.588472 1.403507 -1.376731 12 6 0 1.671171 -0.035944 0.225186 13 1 0 0.610306 -1.347215 -0.947709 14 1 0 -0.613049 -1.353858 0.948179 15 1 0 2.599751 0.148107 0.740710 16 1 0 -2.598888 0.158358 -0.744722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0342407 2.7769585 2.0294562 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7608375073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.675272623 A.U. after 12 cycles Convg = 0.9483D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002265242 0.004396214 -0.001134863 2 1 0.002063374 -0.000357698 -0.000774572 3 6 0.004606138 -0.002922210 -0.007166613 4 6 -0.008900403 0.003534107 0.008270534 5 1 0.001110406 -0.001216094 0.000241270 6 6 -0.003045439 0.000438816 -0.001939060 7 1 0.003028900 -0.001997421 -0.001850303 8 1 -0.003256018 0.001324201 -0.002419429 9 6 -0.001305420 0.001766801 0.002016342 10 1 -0.002069157 0.001760353 0.003332860 11 1 0.003699197 -0.001801418 0.000723510 12 6 -0.005075913 -0.000926483 0.001910995 13 1 0.005137426 -0.002682110 0.007424014 14 1 0.002706554 -0.001697664 -0.008346095 15 1 -0.000624182 0.000512014 -0.000003512 16 1 -0.000340704 -0.000131408 -0.000285078 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900403 RMS 0.003437815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006749864 RMS 0.001767015 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.33D-03 DEPred=-5.72D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 7.42D-01 DXNew= 4.3203D+00 2.2266D+00 Trust test= 1.11D+00 RLast= 7.42D-01 DXMaxT set to 2.57D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00266 0.00407 0.00667 0.01201 Eigenvalues --- 0.02658 0.03210 0.03242 0.03661 0.04559 Eigenvalues --- 0.04648 0.05213 0.06236 0.06444 0.11014 Eigenvalues --- 0.11112 0.11190 0.11240 0.12787 0.13537 Eigenvalues --- 0.13849 0.15732 0.15950 0.16024 0.19131 Eigenvalues --- 0.21083 0.25379 0.27386 0.27900 0.31316 Eigenvalues --- 0.35639 0.37211 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37322 0.42133 0.45129 Eigenvalues --- 0.65959 0.767011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18946373D-03 EMin= 2.41978394D-03 Quartic linear search produced a step of 0.34825. Iteration 1 RMS(Cart)= 0.06131367 RMS(Int)= 0.00197686 Iteration 2 RMS(Cart)= 0.00240581 RMS(Int)= 0.00083491 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00083490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02494 0.00072 0.00044 0.00242 0.00286 2.02780 R2 2.47715 0.00675 -0.00534 0.02731 0.02219 2.49934 R3 2.01755 -0.00001 -0.01125 0.00903 -0.00131 2.01624 R4 4.90011 0.00109 0.11143 0.08838 0.20003 5.10013 R5 2.49513 -0.00555 0.00647 -0.02479 -0.01817 2.47696 R6 2.85794 0.00268 -0.00164 0.00944 0.00708 2.86502 R7 2.03733 -0.00029 0.00232 -0.00045 0.00187 2.03920 R8 2.02511 0.00053 0.00055 0.00184 0.00238 2.02750 R9 4.89458 0.00099 0.11126 0.08839 0.19993 5.09451 R10 2.01783 0.00018 -0.01104 0.00814 -0.00205 2.01578 R11 2.05215 0.00030 -0.00233 0.00061 -0.00172 2.05043 R12 2.05709 0.00089 -0.00142 0.00318 0.00177 2.05886 R13 2.93640 0.00242 -0.04399 -0.00308 -0.04814 2.88826 R14 2.85780 0.00186 -0.00161 0.00998 0.00770 2.86550 R15 2.05716 0.00089 -0.00146 0.00321 0.00174 2.05890 R16 2.05217 0.00027 -0.00228 0.00055 -0.00173 2.05044 R17 2.03696 0.00003 0.00211 0.00051 0.00261 2.03958 A1 2.12432 0.00041 -0.00200 0.00048 -0.00137 2.12295 A2 2.07902 -0.00274 0.00137 -0.02070 -0.02012 2.05889 A3 2.21829 -0.00166 0.02842 -0.00227 0.02735 2.24564 A4 2.07913 0.00235 0.00140 0.02006 0.02179 2.10092 A5 1.42839 -0.00080 -0.01231 -0.01644 -0.02885 1.39954 A6 1.04632 0.00381 0.00015 0.02746 0.02741 1.07373 A7 2.23757 0.00142 0.00269 0.00637 0.00765 2.24523 A8 2.07634 -0.00050 0.00351 -0.00341 0.00076 2.07710 A9 1.96646 -0.00092 -0.00650 -0.00291 -0.00870 1.95776 A10 2.12538 -0.00028 -0.00132 -0.00208 -0.00323 2.12215 A11 1.42663 -0.00002 -0.01324 -0.01376 -0.02711 1.39952 A12 2.07882 0.00302 0.00133 0.02026 0.02190 2.10072 A13 2.21577 -0.00211 0.02845 0.00061 0.03029 2.24606 A14 2.07821 -0.00272 0.00072 -0.01811 -0.01822 2.05999 A15 1.04885 0.00386 0.00026 0.02740 0.02743 1.07628 A16 1.83667 -0.00046 -0.00268 -0.00236 -0.00538 1.83129 A17 1.89818 0.00136 0.00334 0.00791 0.01209 1.91027 A18 1.90772 0.00010 0.00667 0.00120 0.00870 1.91642 A19 1.82346 0.00072 -0.00012 0.00953 0.01014 1.83361 A20 1.81884 0.00109 -0.01143 0.00726 -0.00305 1.81579 A21 2.15139 -0.00257 0.00224 -0.02094 -0.02188 2.12950 A22 2.15059 -0.00169 0.00121 -0.01805 -0.01998 2.13062 A23 1.81925 0.00088 -0.01077 0.00734 -0.00231 1.81694 A24 1.90805 -0.00034 0.00690 -0.00128 0.00644 1.91449 A25 1.82329 0.00013 -0.00049 0.01050 0.01079 1.83408 A26 1.89844 0.00149 0.00394 0.00654 0.01127 1.90971 A27 1.83670 -0.00035 -0.00269 -0.00253 -0.00555 1.83115 A28 2.23823 -0.00017 0.00335 0.00549 0.00733 2.24557 A29 2.07406 0.00092 0.00199 0.00298 0.00554 2.07960 A30 1.96755 -0.00072 -0.00590 -0.00591 -0.01122 1.95632 A31 2.05925 -0.00399 -0.00387 -0.03288 -0.03725 2.02200 A32 2.05542 -0.00414 -0.00408 -0.03230 -0.03683 2.01858 D1 3.03600 0.00090 -0.01571 0.02576 0.00999 3.04599 D2 -0.01089 0.00055 -0.00638 -0.01014 -0.01681 -0.02771 D3 -0.14645 0.00125 -0.00110 0.02067 0.01909 -0.12735 D4 3.08985 0.00089 0.00823 -0.01522 -0.00771 3.08214 D5 -0.99777 -0.00153 0.00986 0.01200 0.02348 -0.97429 D6 2.23852 -0.00189 0.01919 -0.02390 -0.00332 2.23520 D7 2.24789 0.00056 0.04107 0.02276 0.06261 2.31050 D8 -0.85393 0.00015 0.02701 0.02724 0.05344 -0.80049 D9 0.18165 0.00035 0.00733 0.00930 0.01503 0.19668 D10 -2.29404 -0.00038 -0.02119 -0.02251 -0.04421 -2.33824 D11 1.82710 0.00030 -0.01844 -0.00898 -0.02738 1.79972 D12 -0.45260 -0.00095 -0.03073 -0.03167 -0.06300 -0.51560 D13 3.04535 -0.00007 -0.01145 -0.00780 -0.01931 3.02603 D14 -0.99235 -0.00274 0.01374 -0.01703 -0.00162 -0.99397 D15 -0.13898 0.00034 0.00224 -0.00623 -0.00441 -0.14339 D16 -0.00937 0.00002 -0.00601 -0.00836 -0.01460 -0.02397 D17 2.23612 -0.00265 0.01918 -0.01759 0.00309 2.23921 D18 3.08949 0.00043 0.00768 -0.00679 0.00030 3.08979 D19 0.06985 -0.00102 -0.03138 -0.03204 -0.06314 0.00671 D20 -1.99504 -0.00089 -0.02187 -0.04118 -0.06303 -2.05807 D21 2.33160 -0.00077 -0.01662 -0.04130 -0.05826 2.27334 D22 3.12908 -0.00110 -0.03622 -0.03156 -0.06726 3.06182 D23 1.06420 -0.00097 -0.02671 -0.04070 -0.06715 0.99704 D24 -0.89235 -0.00085 -0.02146 -0.04083 -0.06238 -0.95473 D25 1.82568 0.00043 -0.01796 -0.01099 -0.02885 1.79682 D26 -2.29635 -0.00064 -0.02058 -0.02460 -0.04573 -2.34208 D27 -0.45343 -0.00099 -0.03080 -0.03156 -0.06295 -0.51638 D28 -0.85473 -0.00046 0.02809 0.02352 0.05084 -0.80388 D29 2.24531 -0.00001 0.04131 0.02541 0.06555 2.31085 D30 0.18098 0.00032 0.00726 0.00945 0.01514 0.19612 D31 -1.42391 0.00223 0.04886 0.09846 0.14719 -1.27672 D32 0.63905 0.00245 0.03451 0.10606 0.14064 0.77969 D33 2.59352 0.00273 0.03288 0.11086 0.14429 2.73781 D34 2.90487 0.00185 0.05057 0.09337 0.14332 3.04818 D35 -1.31536 0.00207 0.03622 0.10098 0.13676 -1.17860 D36 0.63912 0.00235 0.03458 0.10577 0.14041 0.77953 D37 0.84181 0.00140 0.06479 0.08860 0.15261 0.99443 D38 2.90477 0.00162 0.05045 0.09620 0.14606 3.05083 D39 -1.42394 0.00190 0.04881 0.10099 0.14971 -1.27423 D40 2.33464 -0.00084 -0.01407 -0.06740 -0.08177 2.25286 D41 -0.89689 -0.00043 -0.02269 -0.03295 -0.05583 -0.95272 D42 -1.99238 -0.00080 -0.01972 -0.06610 -0.08577 -2.07815 D43 1.05928 -0.00038 -0.02834 -0.03165 -0.05983 0.99945 D44 0.07288 -0.00051 -0.02862 -0.06019 -0.08855 -0.01567 D45 3.12454 -0.00010 -0.03724 -0.02575 -0.06260 3.06193 Item Value Threshold Converged? Maximum Force 0.006750 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.215338 0.001800 NO RMS Displacement 0.061772 0.001200 NO Predicted change in Energy=-2.901513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417277 -0.797257 0.677216 2 1 0 1.685167 -1.799156 0.952715 3 6 0 1.774264 2.385031 -0.556405 4 6 0 2.453551 1.595170 -1.351867 5 1 0 3.358646 1.920052 -1.827660 6 6 0 -0.363792 0.853619 -0.133197 7 1 0 -0.771994 0.843948 -1.138478 8 1 0 -1.231125 0.935315 0.521076 9 6 0 0.421302 2.146708 0.084888 10 1 0 -0.209642 2.934228 -0.325948 11 1 0 0.477663 2.359689 1.147330 12 6 0 0.219560 -0.506413 0.197488 13 1 0 2.159034 -0.036453 0.773916 14 1 0 2.128601 0.593760 -1.523469 15 1 0 -0.497292 -1.300782 0.056119 16 1 0 2.148699 3.377885 -0.360221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073064 0.000000 3 C 3.431649 4.448910 0.000000 4 C 3.303747 4.174081 1.310752 0.000000 5 H 4.174576 4.935942 2.083881 1.072905 0.000000 6 C 2.560150 3.523443 2.663759 3.157923 4.226704 7 H 3.283779 4.170938 3.032684 3.318736 4.323789 8 H 3.168630 4.020995 3.506424 4.185709 5.249025 9 C 3.163819 4.233240 1.516101 2.549215 3.512436 10 H 4.192515 5.256444 2.071379 3.152488 4.002046 11 H 3.327190 4.334967 2.141152 3.276371 4.164602 12 C 1.322594 2.095126 3.368369 3.436258 4.454528 13 H 1.066947 1.834023 2.789513 2.695901 3.469175 14 H 2.698875 3.471911 2.066257 1.066705 1.834283 15 H 2.074819 2.411512 4.372684 4.367657 5.365692 16 H 4.363835 5.361008 1.079096 2.062612 2.396377 6 7 8 9 10 6 C 0.000000 7 H 1.085041 0.000000 8 H 1.089501 1.724317 0.000000 9 C 1.528402 2.148898 2.094815 0.000000 10 H 2.095197 2.312080 2.399278 1.089525 0.000000 11 H 2.148498 3.013973 2.311059 1.085044 1.724248 12 C 1.516357 2.142770 2.070694 2.663162 3.506596 13 H 2.824841 3.608778 3.535736 2.874137 3.955410 14 H 2.865730 2.936709 3.947731 2.813064 3.518412 15 H 2.166820 2.470302 2.398922 3.567889 4.261928 16 H 3.568762 3.944231 4.262164 2.167445 2.399953 11 12 13 14 15 11 H 0.000000 12 C 3.030406 0.000000 13 H 2.950922 2.077183 0.000000 14 H 3.602398 2.795803 2.382451 0.000000 15 H 3.942123 1.079298 3.028172 3.602735 0.000000 16 H 2.470181 4.372686 3.597787 3.017432 5.391153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579113 -1.126832 -0.483066 2 1 0 2.399633 -1.813373 -0.565993 3 6 0 -1.664623 -0.032700 -0.243771 4 6 0 -1.578783 -1.116991 0.487675 5 1 0 -2.401496 -1.799493 0.579648 6 6 0 0.663227 1.104142 0.376161 7 1 0 0.481964 1.309256 1.426106 8 1 0 1.195587 1.980095 0.006955 9 6 0 -0.665899 1.099986 -0.378438 10 1 0 -1.203618 1.973204 -0.010453 11 1 0 -0.485224 1.305230 -1.428463 12 6 0 1.668958 -0.022368 0.238974 13 1 0 0.667890 -1.373809 -0.980109 14 1 0 -0.669650 -1.357026 0.991382 15 1 0 2.581592 0.180413 0.778290 16 1 0 -2.578639 0.164079 -0.782567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0792033 2.7341346 2.0417839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8188517669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679049877 A.U. after 11 cycles Convg = 0.4391D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010925290 0.004990500 -0.005419368 2 1 0.000613079 -0.000005769 -0.001528239 3 6 -0.004248248 0.006553899 0.001910027 4 6 -0.000046039 -0.003462332 -0.000469573 5 1 0.001189148 -0.001346327 0.001299401 6 6 -0.006169456 -0.008127651 0.000316592 7 1 0.003494643 -0.002511210 -0.002811094 8 1 -0.002428849 0.001280504 -0.002260880 9 6 0.004176875 0.009577142 0.001479793 10 1 -0.001473018 0.001096563 0.002777057 11 1 0.004095420 -0.002156677 0.001575042 12 6 0.006488753 -0.002738509 0.003484152 13 1 0.003551007 0.000398263 0.005581529 14 1 0.000201332 -0.002836413 -0.006615298 15 1 0.001464453 0.000076146 0.001445963 16 1 0.000016190 -0.000788128 -0.000765104 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925290 RMS 0.003847950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010746760 RMS 0.002071931 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.78D-03 DEPred=-2.90D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 6.08D-01 DXNew= 4.3203D+00 1.8225D+00 Trust test= 1.30D+00 RLast= 6.08D-01 DXMaxT set to 2.57D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00246 0.00325 0.00425 0.01190 Eigenvalues --- 0.02693 0.03063 0.03207 0.03600 0.04554 Eigenvalues --- 0.04669 0.05450 0.06258 0.06486 0.10258 Eigenvalues --- 0.10872 0.10898 0.11076 0.11594 0.12984 Eigenvalues --- 0.13464 0.15901 0.15973 0.16088 0.19125 Eigenvalues --- 0.20758 0.26862 0.27139 0.31816 0.35520 Eigenvalues --- 0.37057 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37243 0.37319 0.39381 0.41238 0.54502 Eigenvalues --- 0.66169 0.772661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.83539957D-03 EMin= 2.10660980D-03 Quartic linear search produced a step of 1.04470. Iteration 1 RMS(Cart)= 0.08666415 RMS(Int)= 0.02279524 Iteration 2 RMS(Cart)= 0.02387638 RMS(Int)= 0.00252446 Iteration 3 RMS(Cart)= 0.00033178 RMS(Int)= 0.00250828 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00250828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 -0.00023 0.00299 0.00072 0.00371 2.03151 R2 2.49934 -0.00901 0.02319 -0.04247 -0.01824 2.48110 R3 2.01624 0.00197 -0.00137 0.01856 0.01992 2.03615 R4 5.10013 0.00026 0.20897 0.06703 0.27687 5.37700 R5 2.47696 0.00621 -0.01898 0.04270 0.02477 2.50174 R6 2.86502 -0.00080 0.00739 0.00195 0.00691 2.87193 R7 2.03920 -0.00086 0.00195 -0.00112 0.00083 2.04003 R8 2.02750 0.00002 0.00249 0.00167 0.00416 2.03166 R9 5.09451 0.00034 0.20887 0.06680 0.27649 5.37101 R10 2.01578 0.00187 -0.00214 0.02066 0.02123 2.03701 R11 2.05043 0.00131 -0.00179 0.00316 0.00137 2.05180 R12 2.05886 0.00067 0.00185 0.00209 0.00393 2.06279 R13 2.88826 0.01075 -0.05029 0.02445 -0.02983 2.85843 R14 2.86550 0.00013 0.00804 0.00046 0.00606 2.87156 R15 2.05890 0.00060 0.00182 0.00179 0.00361 2.06252 R16 2.05044 0.00133 -0.00181 0.00325 0.00144 2.05188 R17 2.03958 -0.00122 0.00273 -0.00253 0.00020 2.03978 A1 2.12295 -0.00136 -0.00143 -0.00671 -0.00834 2.11461 A2 2.05889 -0.00177 -0.02102 -0.01779 -0.04036 2.01854 A3 2.24564 -0.00186 0.02857 -0.01523 0.01643 2.26207 A4 2.10092 0.00313 0.02276 0.02428 0.04871 2.14963 A5 1.39954 0.00051 -0.03014 -0.01718 -0.04804 1.35149 A6 1.07373 0.00294 0.02863 0.04164 0.06959 1.14332 A7 2.24523 -0.00083 0.00800 0.00082 0.00453 2.24975 A8 2.07710 -0.00019 0.00079 -0.00048 0.00195 2.07905 A9 1.95776 0.00106 -0.00908 0.00335 -0.00399 1.95377 A10 2.12215 -0.00049 -0.00337 -0.00331 -0.00697 2.11518 A11 1.39952 -0.00058 -0.02832 -0.01997 -0.04897 1.35054 A12 2.10072 0.00230 0.02288 0.02553 0.05009 2.15081 A13 2.24606 -0.00129 0.03164 -0.02137 0.01342 2.25948 A14 2.05999 -0.00182 -0.01904 -0.02267 -0.04324 2.01675 A15 1.07628 0.00290 0.02866 0.04182 0.06978 1.14606 A16 1.83129 0.00006 -0.00562 0.00760 0.00046 1.83175 A17 1.91027 0.00144 0.01263 0.00125 0.01621 1.92648 A18 1.91642 -0.00067 0.00909 -0.00427 0.00701 1.92343 A19 1.83361 0.00017 0.01060 0.01120 0.02474 1.85835 A20 1.81579 0.00084 -0.00318 0.01548 0.01666 1.83245 A21 2.12950 -0.00162 -0.02286 -0.02456 -0.05721 2.07230 A22 2.13062 -0.00250 -0.02087 -0.02884 -0.05941 2.07121 A23 1.81694 0.00083 -0.00242 0.01228 0.01418 1.83112 A24 1.91449 0.00001 0.00673 0.00213 0.01105 1.92554 A25 1.83408 0.00100 0.01127 0.01070 0.02487 1.85895 A26 1.90971 0.00104 0.01178 0.00228 0.01642 1.92613 A27 1.83115 -0.00003 -0.00580 0.00798 0.00064 1.83180 A28 2.24557 0.00101 0.00766 -0.00029 0.00330 2.24886 A29 2.07960 -0.00187 0.00579 -0.01030 -0.00271 2.07689 A30 1.95632 0.00085 -0.01173 0.00854 -0.00120 1.95513 A31 2.02200 -0.00310 -0.03891 -0.04388 -0.08334 1.93866 A32 2.01858 -0.00300 -0.03848 -0.04484 -0.08383 1.93475 D1 3.04599 0.00012 0.01044 -0.00751 0.00377 3.04976 D2 -0.02771 0.00044 -0.01756 0.03310 0.01517 -0.01253 D3 -0.12735 0.00001 0.01995 -0.01592 0.00353 -0.12382 D4 3.08214 0.00033 -0.00806 0.02469 0.01493 3.09707 D5 -0.97429 -0.00218 0.02453 -0.03913 -0.00870 -0.98299 D6 2.23520 -0.00186 -0.00347 0.00148 0.00269 2.23790 D7 2.31050 -0.00057 0.06541 0.00283 0.06615 2.37665 D8 -0.80049 -0.00046 0.05583 0.01077 0.06592 -0.73457 D9 0.19668 0.00020 0.01571 0.00296 0.01676 0.21344 D10 -2.33824 -0.00043 -0.04618 -0.02025 -0.06703 -2.40527 D11 1.79972 0.00151 -0.02860 0.00780 -0.02039 1.77933 D12 -0.51560 -0.00011 -0.06582 -0.00989 -0.07598 -0.59158 D13 3.02603 0.00157 -0.02018 0.06080 0.04145 3.06749 D14 -0.99397 -0.00050 -0.00170 0.02095 0.02517 -0.96880 D15 -0.14339 0.00124 -0.00461 0.04095 0.03578 -0.10761 D16 -0.02397 0.00103 -0.01525 0.00619 -0.00939 -0.03336 D17 2.23921 -0.00104 0.00323 -0.03366 -0.02567 2.21354 D18 3.08979 0.00070 0.00032 -0.01366 -0.01506 3.07473 D19 0.00671 0.00000 -0.06596 -0.07431 -0.13912 -0.13241 D20 -2.05807 -0.00048 -0.06585 -0.08102 -0.14676 -2.20483 D21 2.27334 -0.00085 -0.06087 -0.09697 -0.15930 2.11404 D22 3.06182 0.00046 -0.07026 -0.02291 -0.09101 2.97081 D23 0.99704 -0.00002 -0.07015 -0.02962 -0.09865 0.89839 D24 -0.95473 -0.00039 -0.06517 -0.04556 -0.11119 -1.06592 D25 1.79682 0.00141 -0.03014 0.01163 -0.01814 1.77869 D26 -2.34208 -0.00011 -0.04777 -0.01619 -0.06446 -2.40654 D27 -0.51638 -0.00008 -0.06577 -0.01011 -0.07612 -0.59250 D28 -0.80388 0.00043 0.05311 0.01587 0.06824 -0.73565 D29 2.31085 0.00013 0.06848 -0.00302 0.06333 2.37418 D30 0.19612 0.00023 0.01582 0.00270 0.01663 0.21275 D31 -1.27672 0.00207 0.15377 0.11470 0.26764 -1.00908 D32 0.77969 0.00244 0.14693 0.12193 0.26913 1.04881 D33 2.73781 0.00335 0.15074 0.13731 0.29012 3.02793 D34 3.04818 0.00129 0.14972 0.09994 0.24701 -2.98799 D35 -1.17860 0.00166 0.14287 0.10716 0.24850 -0.93010 D36 0.77953 0.00256 0.14669 0.12255 0.26950 1.04902 D37 0.99443 0.00104 0.15944 0.08525 0.24094 1.23536 D38 3.05083 0.00141 0.15259 0.09247 0.24243 -2.98993 D39 -1.27423 0.00232 0.15640 0.10786 0.26342 -1.01081 D40 2.25286 -0.00067 -0.08543 -0.03834 -0.12518 2.12769 D41 -0.95272 -0.00106 -0.05833 -0.07720 -0.13599 -1.08871 D42 -2.07815 -0.00047 -0.08961 -0.02388 -0.11334 -2.19149 D43 0.99945 -0.00085 -0.06250 -0.06273 -0.12415 0.87530 D44 -0.01567 -0.00053 -0.09251 -0.01110 -0.10249 -0.11816 D45 3.06193 -0.00092 -0.06540 -0.04995 -0.11331 2.94862 Item Value Threshold Converged? Maximum Force 0.010747 0.000450 NO RMS Force 0.002072 0.000300 NO Maximum Displacement 0.430779 0.001800 NO RMS Displacement 0.105929 0.001200 NO Predicted change in Energy=-5.245013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386202 -0.763467 0.757578 2 1 0 1.625873 -1.759744 1.082654 3 6 0 1.741576 2.387908 -0.585877 4 6 0 2.401928 1.609344 -1.428718 5 1 0 3.285368 1.957604 -1.932806 6 6 0 -0.338734 0.862508 -0.199856 7 1 0 -0.588698 0.854260 -1.256422 8 1 0 -1.297600 0.941473 0.315793 9 6 0 0.439388 2.112231 0.147592 10 1 0 -0.205772 2.957625 -0.097990 11 1 0 0.590022 2.177251 1.220932 12 6 0 0.221983 -0.486793 0.217342 13 1 0 2.168047 -0.032182 0.879718 14 1 0 2.120126 0.589641 -1.635469 15 1 0 -0.497795 -1.281044 0.090049 16 1 0 2.118006 3.378731 -0.381017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075027 0.000000 3 C 3.444173 4.472180 0.000000 4 C 3.382577 4.273172 1.323861 0.000000 5 H 4.271912 5.066123 2.093484 1.075107 0.000000 6 C 2.556536 3.518623 2.608361 3.095011 4.163708 7 H 3.251687 4.148326 2.869125 3.089285 4.084513 8 H 3.210108 4.053559 3.484505 4.144379 5.205028 9 C 3.088394 4.156233 1.519759 2.566946 3.528678 10 H 4.136775 5.196384 2.086809 3.223166 4.068741 11 H 3.081627 4.073332 2.152907 3.259780 4.154419 12 C 1.312940 2.083284 3.349363 3.443177 4.470184 13 H 1.077486 1.821978 2.861238 2.842215 3.621871 14 H 2.845386 3.626580 2.116295 1.077939 1.821407 15 H 2.064686 2.392568 4.351191 4.366851 5.375231 16 H 4.357722 5.365486 1.079536 2.075818 2.406322 6 7 8 9 10 6 C 0.000000 7 H 1.085763 0.000000 8 H 1.091584 1.726850 0.000000 9 C 1.512614 2.147256 2.101451 0.000000 10 H 2.101802 2.431614 2.329844 1.091436 0.000000 11 H 2.147039 3.045811 2.430954 1.085807 1.726796 12 C 1.519562 2.151188 2.087766 2.609034 3.485172 13 H 2.872264 3.598404 3.643724 2.850049 3.940796 14 H 2.860319 2.747985 3.951209 2.884868 3.658003 15 H 2.168907 2.526018 2.372810 3.520786 4.252875 16 H 3.521330 3.803358 4.253485 2.168226 2.378524 11 12 13 14 15 11 H 0.000000 12 C 2.870501 0.000000 13 H 2.736455 2.105369 0.000000 14 H 3.608427 2.862615 2.591356 0.000000 15 H 3.797636 1.079406 3.047941 3.651080 0.000000 16 H 2.518835 4.346862 3.636796 3.058214 5.364496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610679 -1.080529 0.510101 2 1 0 -2.458855 -1.733932 0.606773 3 6 0 1.654447 -0.011886 0.266621 4 6 0 1.615451 -1.085693 -0.506700 5 1 0 2.463288 -1.741194 -0.592416 6 6 0 -0.609311 1.065284 -0.453552 7 1 0 -0.306063 1.122389 -1.494543 8 1 0 -1.141177 1.999390 -0.263501 9 6 0 0.604052 1.071095 0.449619 10 1 0 1.129835 2.007881 0.256698 11 1 0 0.300022 1.129620 1.490348 12 6 0 -1.651684 -0.024990 -0.269622 13 1 0 -0.734341 -1.368207 1.067101 14 1 0 0.740962 -1.381438 -1.063258 15 1 0 -2.552240 0.177538 -0.829174 16 1 0 2.544914 0.188269 0.843165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1559848 2.6893830 2.0864944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1168521272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683884647 A.U. after 13 cycles Convg = 0.4929D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008670494 0.001383273 0.001487836 2 1 -0.000405188 0.000133110 -0.001811813 3 6 0.003350267 -0.003751910 -0.002630683 4 6 -0.004731763 0.000468690 0.005026107 5 1 -0.000112777 0.000504416 0.002138401 6 6 -0.008696084 -0.012949576 0.001681106 7 1 0.003769453 -0.001079425 -0.001783798 8 1 0.000533529 0.000035901 -0.001575045 9 6 0.006304201 0.013985401 -0.002777623 10 1 0.000296374 -0.000692046 0.001470074 11 1 0.003534929 -0.002803961 0.000491239 12 6 -0.008241074 0.002014089 -0.000831339 13 1 -0.005130298 -0.000768064 0.001674881 14 1 -0.002656350 0.005554693 -0.000245926 15 1 0.002384576 -0.000573858 0.000608711 16 1 0.001129712 -0.001460733 -0.002922127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013985401 RMS 0.004233361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013020108 RMS 0.002267459 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.83D-03 DEPred=-5.25D-03 R= 9.22D-01 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 4.3203D+00 3.0578D+00 Trust test= 9.22D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00259 0.00358 0.00416 0.01226 Eigenvalues --- 0.02668 0.02700 0.03294 0.03687 0.04657 Eigenvalues --- 0.04694 0.05929 0.06313 0.06592 0.09958 Eigenvalues --- 0.10517 0.10617 0.10709 0.11356 0.12824 Eigenvalues --- 0.13124 0.15782 0.16026 0.16141 0.19196 Eigenvalues --- 0.20171 0.26870 0.27256 0.33063 0.35441 Eigenvalues --- 0.37187 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37298 0.37417 0.39462 0.44852 0.54891 Eigenvalues --- 0.66797 0.769461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25665784D-03 EMin= 2.20957165D-03 Quartic linear search produced a step of 0.23494. Iteration 1 RMS(Cart)= 0.05161081 RMS(Int)= 0.00213152 Iteration 2 RMS(Cart)= 0.00215422 RMS(Int)= 0.00083061 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00083060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 -0.00076 0.00087 -0.00092 -0.00005 2.03146 R2 2.48110 0.00253 -0.00429 0.01723 0.01354 2.49463 R3 2.03615 -0.00379 0.00468 -0.00941 -0.00413 2.03202 R4 5.37700 0.00020 0.06505 0.01242 0.07744 5.45444 R5 2.50174 -0.01132 0.00582 -0.02434 -0.01771 2.48402 R6 2.87193 -0.00289 0.00162 -0.00955 -0.00815 2.86378 R7 2.04003 -0.00150 0.00020 -0.00353 -0.00333 2.03670 R8 2.03166 -0.00093 0.00098 -0.00125 -0.00027 2.03139 R9 5.37101 0.00019 0.06496 0.01233 0.07716 5.44817 R10 2.03701 -0.00380 0.00499 -0.01036 -0.00464 2.03237 R11 2.05180 0.00088 0.00032 0.00213 0.00245 2.05425 R12 2.06279 -0.00121 0.00092 -0.00384 -0.00292 2.05988 R13 2.85843 0.01302 -0.00701 0.03403 0.02579 2.88422 R14 2.87156 -0.00368 0.00142 -0.00789 -0.00685 2.86471 R15 2.06252 -0.00104 0.00085 -0.00343 -0.00258 2.05994 R16 2.05188 0.00081 0.00034 0.00195 0.00229 2.05417 R17 2.03978 -0.00124 0.00005 -0.00303 -0.00298 2.03680 A1 2.11461 -0.00173 -0.00196 -0.00994 -0.01218 2.10243 A2 2.01854 0.00051 -0.00948 0.00060 -0.00880 2.00973 A3 2.26207 0.00042 0.00386 -0.02336 -0.01892 2.24316 A4 2.14963 0.00121 0.01144 0.00932 0.02097 2.17060 A5 1.35149 -0.00019 -0.01129 -0.00300 -0.01494 1.33655 A6 1.14332 0.00037 0.01635 0.02851 0.04469 1.18801 A7 2.24975 0.00009 0.00106 -0.00968 -0.00989 2.23986 A8 2.07905 -0.00302 0.00046 -0.01293 -0.01240 2.06665 A9 1.95377 0.00292 -0.00094 0.02085 0.02008 1.97385 A10 2.11518 -0.00255 -0.00164 -0.01048 -0.01242 2.10275 A11 1.35054 0.00091 -0.01151 -0.00277 -0.01481 1.33574 A12 2.15081 0.00195 0.01177 0.00648 0.01849 2.16930 A13 2.25948 -0.00026 0.00315 -0.02169 -0.01815 2.24133 A14 2.01675 0.00059 -0.01016 0.00411 -0.00599 2.01076 A15 1.14606 0.00038 0.01639 0.02853 0.04481 1.19087 A16 1.83175 0.00068 0.00011 0.01676 0.01648 1.84823 A17 1.92648 -0.00093 0.00381 -0.01578 -0.01227 1.91421 A18 1.92343 0.00008 0.00165 -0.00558 -0.00384 1.91960 A19 1.85835 0.00160 0.00581 0.01325 0.02062 1.87896 A20 1.83245 -0.00006 0.00391 0.00984 0.01505 1.84750 A21 2.07230 -0.00101 -0.01344 -0.01188 -0.02842 2.04388 A22 2.07121 -0.00036 -0.01396 -0.01250 -0.02985 2.04136 A23 1.83112 0.00006 0.00333 0.01238 0.01710 1.84821 A24 1.92554 -0.00059 0.00260 -0.00842 -0.00562 1.91992 A25 1.85895 0.00071 0.00584 0.01189 0.01919 1.87814 A26 1.92613 -0.00035 0.00386 -0.01361 -0.00985 1.91628 A27 1.83180 0.00078 0.00015 0.01711 0.01682 1.84861 A28 2.24886 -0.00134 0.00077 -0.00431 -0.00567 2.24319 A29 2.07689 -0.00160 -0.00064 -0.00835 -0.00954 2.06735 A30 1.95513 0.00299 -0.00028 0.01831 0.01743 1.97256 A31 1.93866 -0.00001 -0.01958 -0.02097 -0.04061 1.89805 A32 1.93475 -0.00001 -0.01969 -0.02061 -0.04047 1.89428 D1 3.04976 0.00182 0.00089 0.07467 0.07595 3.12572 D2 -0.01253 0.00083 0.00356 -0.02312 -0.01899 -0.03152 D3 -0.12382 0.00115 0.00083 0.07394 0.07512 -0.04870 D4 3.09707 0.00016 0.00351 -0.02385 -0.01982 3.07724 D5 -0.98299 0.00185 -0.00205 0.04317 0.04296 -0.94003 D6 2.23790 0.00085 0.00063 -0.05462 -0.05198 2.18592 D7 2.37665 -0.00037 0.01554 -0.03323 -0.01725 2.35941 D8 -0.73457 0.00031 0.01549 -0.03234 -0.01636 -0.75093 D9 0.21344 -0.00082 0.00394 -0.01441 -0.01043 0.20300 D10 -2.40527 0.00044 -0.01575 0.01150 -0.00393 -2.40920 D11 1.77933 0.00280 -0.00479 0.03232 0.02754 1.80687 D12 -0.59158 0.00128 -0.01785 0.03956 0.02141 -0.57016 D13 3.06749 0.00045 0.00974 0.01783 0.02825 3.09573 D14 -0.96880 0.00017 0.00591 -0.01162 -0.00376 -0.97255 D15 -0.10761 0.00002 0.00841 0.02189 0.03087 -0.07674 D16 -0.03336 0.00069 -0.00221 0.07642 0.07422 0.04085 D17 2.21354 0.00041 -0.00603 0.04697 0.04221 2.25575 D18 3.07473 0.00026 -0.00354 0.08048 0.07684 -3.13161 D19 -0.13241 0.00082 -0.03268 0.00041 -0.03147 -0.16388 D20 -2.20483 0.00008 -0.03448 -0.01691 -0.05086 -2.25569 D21 2.11404 -0.00060 -0.03743 -0.03928 -0.07666 2.03739 D22 2.97081 0.00049 -0.02138 -0.05537 -0.07600 2.89481 D23 0.89839 -0.00026 -0.02318 -0.07269 -0.09539 0.80300 D24 -1.06592 -0.00093 -0.02612 -0.09506 -0.12119 -1.18711 D25 1.77869 0.00282 -0.00426 0.02844 0.02414 1.80283 D26 -2.40654 0.00016 -0.01514 0.00762 -0.00721 -2.41374 D27 -0.59250 0.00128 -0.01788 0.03973 0.02152 -0.57098 D28 -0.73565 -0.00068 0.01603 -0.03545 -0.01902 -0.75467 D29 2.37418 -0.00115 0.01488 -0.03187 -0.01667 2.35751 D30 0.21275 -0.00082 0.00391 -0.01419 -0.01028 0.20247 D31 -1.00908 0.00157 0.06288 0.07586 0.13872 -0.87035 D32 1.04881 0.00198 0.06323 0.09337 0.15665 1.20547 D33 3.02793 0.00310 0.06816 0.11316 0.18183 -3.07342 D34 -2.98799 0.00037 0.05803 0.05680 0.11441 -2.87358 D35 -0.93010 0.00078 0.05838 0.07431 0.13234 -0.79776 D36 1.04902 0.00190 0.06332 0.09409 0.15752 1.20654 D37 1.23536 -0.00017 0.05661 0.04112 0.09710 1.33246 D38 -2.98993 0.00024 0.05696 0.05863 0.11503 -2.87490 D39 -1.01081 0.00137 0.06189 0.07841 0.14021 -0.87060 D40 2.12769 -0.00090 -0.02941 -0.10538 -0.13515 1.99254 D41 -1.08871 -0.00012 -0.03195 -0.01405 -0.04540 -1.13411 D42 -2.19149 -0.00011 -0.02663 -0.08349 -0.11002 -2.30151 D43 0.87530 0.00067 -0.02917 0.00784 -0.02027 0.85503 D44 -0.11816 0.00130 -0.02408 -0.06598 -0.08945 -0.20762 D45 2.94862 0.00208 -0.02662 0.02535 0.00030 2.94892 Item Value Threshold Converged? Maximum Force 0.013020 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.225994 0.001800 NO RMS Displacement 0.052119 0.001200 NO Predicted change in Energy=-2.225501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379545 -0.742674 0.789462 2 1 0 1.622241 -1.744348 1.095038 3 6 0 1.733452 2.387302 -0.584918 4 6 0 2.359901 1.609360 -1.439465 5 1 0 3.245903 1.953264 -1.941742 6 6 0 -0.332316 0.862204 -0.224224 7 1 0 -0.469107 0.845611 -1.302516 8 1 0 -1.331663 0.949761 0.202187 9 6 0 0.452264 2.108973 0.175130 10 1 0 -0.190551 2.972342 0.002974 11 1 0 0.649960 2.092875 1.243899 12 6 0 0.204929 -0.473489 0.250495 13 1 0 2.162416 -0.019301 0.931280 14 1 0 2.063827 0.601759 -1.671300 15 1 0 -0.488363 -1.284665 0.098646 16 1 0 2.107485 3.386371 -0.431443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075002 0.000000 3 C 3.436703 4.461519 0.000000 4 C 3.385451 4.267928 1.314489 0.000000 5 H 4.267418 5.052786 2.077707 1.074966 0.000000 6 C 2.556103 3.514948 2.592956 3.046815 4.116300 7 H 3.211936 4.102425 2.782630 2.933488 3.928969 8 H 3.249597 4.096457 3.475772 4.093621 5.153403 9 C 3.060906 4.130758 1.515448 2.548648 3.508534 10 H 4.109150 5.169718 2.095156 3.231587 4.077948 11 H 2.962962 3.961284 2.145976 3.218404 4.111778 12 C 1.320102 2.082573 3.349392 3.440658 4.465709 13 H 1.075299 1.815046 2.876561 2.883048 3.649549 14 H 2.886364 3.654018 2.116020 1.075485 1.815766 15 H 2.063992 2.378814 4.345925 4.342093 5.347159 16 H 4.366867 5.374931 1.077773 2.058541 2.372930 6 7 8 9 10 6 C 0.000000 7 H 1.087061 0.000000 8 H 1.090040 1.737522 0.000000 9 C 1.526264 2.151383 2.127652 0.000000 10 H 2.127063 2.510953 2.330806 1.090071 0.000000 11 H 2.152859 3.048312 2.513704 1.087018 1.737762 12 C 1.515937 2.146203 2.095015 2.595374 3.477272 13 H 2.887200 3.558486 3.698546 2.833007 3.917669 14 H 2.811291 2.571229 3.893637 2.877175 3.674926 15 H 2.176612 2.549843 2.390509 3.522415 4.268483 16 H 3.516672 3.721970 4.262194 2.177024 2.375102 11 12 13 14 15 11 H 0.000000 12 C 2.787674 0.000000 13 H 2.616589 2.121676 0.000000 14 H 3.566627 2.881832 2.677472 0.000000 15 H 3.743682 1.077830 3.053040 3.633865 0.000000 16 H 2.569879 4.356980 3.668601 3.048478 5.370102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616970 -1.062080 -0.516937 2 1 0 2.464372 -1.720133 -0.584052 3 6 0 -1.649420 -0.020624 -0.278218 4 6 0 -1.605847 -1.064284 0.519752 5 1 0 -2.448486 -1.727288 0.596801 6 6 0 0.585281 1.052463 0.482057 7 1 0 0.222592 1.006909 1.505815 8 1 0 1.088803 2.014477 0.386232 9 6 0 -0.597413 1.050852 -0.482679 10 1 0 -1.115653 2.003289 -0.370674 11 1 0 -0.236333 1.026657 -1.507689 12 6 0 1.655662 0.001295 0.264349 13 1 0 0.762073 -1.357121 -1.098632 14 1 0 -0.750528 -1.340012 1.110576 15 1 0 2.542432 0.174748 0.851945 16 1 0 -2.560675 0.172746 -0.820266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2188611 2.6812546 2.1157065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5839858490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685888741 A.U. after 12 cycles Convg = 0.8691D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001047043 -0.000456745 -0.000292869 2 1 -0.000632153 0.000128836 -0.000467224 3 6 -0.004127576 0.003567889 -0.001268793 4 6 0.004499590 -0.003934294 -0.002974046 5 1 -0.000588753 0.000395637 -0.000059290 6 6 -0.004905687 -0.005777265 0.003186312 7 1 0.001577136 -0.001233052 0.000004597 8 1 0.000820323 0.001060425 -0.001383875 9 6 0.002617298 0.006784018 -0.000750539 10 1 0.000102711 -0.001327502 0.001234698 11 1 0.001413142 -0.000953800 -0.000418594 12 6 0.005216487 -0.001306716 -0.002998978 13 1 -0.005079695 0.001478080 0.000205605 14 1 -0.002416070 0.003130179 0.002252540 15 1 0.000313251 -0.000181149 0.001939268 16 1 0.002237038 -0.001374542 0.001791188 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784018 RMS 0.002558711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005645779 RMS 0.001177160 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.00D-03 DEPred=-2.23D-03 R= 9.01D-01 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 5.0454D+00 1.6910D+00 Trust test= 9.01D-01 RLast= 5.64D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00279 0.00343 0.00619 0.01273 Eigenvalues --- 0.02189 0.02794 0.03396 0.03723 0.04512 Eigenvalues --- 0.04818 0.06057 0.06347 0.06775 0.09973 Eigenvalues --- 0.10316 0.10485 0.10792 0.11410 0.12469 Eigenvalues --- 0.12885 0.15517 0.15814 0.16017 0.19083 Eigenvalues --- 0.19929 0.26826 0.27347 0.33382 0.33676 Eigenvalues --- 0.37060 0.37195 0.37221 0.37230 0.37230 Eigenvalues --- 0.37231 0.37298 0.39033 0.41230 0.58716 Eigenvalues --- 0.66691 0.758841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78419660D-03 EMin= 2.25396703D-03 Quartic linear search produced a step of 0.12466. Iteration 1 RMS(Cart)= 0.04914110 RMS(Int)= 0.00356334 Iteration 2 RMS(Cart)= 0.00306052 RMS(Int)= 0.00163721 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00163719 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 -0.00040 -0.00001 -0.00056 -0.00056 2.03089 R2 2.49463 -0.00565 0.00169 0.00652 0.00891 2.50354 R3 2.03202 -0.00179 -0.00052 -0.01108 -0.01108 2.02094 R4 5.45444 0.00028 0.00965 0.01995 0.02861 5.48304 R5 2.48402 0.00145 -0.00221 -0.01663 -0.01787 2.46615 R6 2.86378 -0.00107 -0.00102 -0.00518 -0.00555 2.85823 R7 2.03670 -0.00024 -0.00042 -0.00285 -0.00327 2.03343 R8 2.03139 -0.00033 -0.00003 -0.00089 -0.00092 2.03047 R9 5.44817 0.00029 0.00962 0.02079 0.03028 5.47845 R10 2.03237 -0.00191 -0.00058 -0.01283 -0.01352 2.01885 R11 2.05425 -0.00018 0.00031 0.00044 0.00074 2.05499 R12 2.05988 -0.00121 -0.00036 -0.00623 -0.00659 2.05329 R13 2.88422 0.00562 0.00322 0.03710 0.03974 2.92396 R14 2.86471 -0.00109 -0.00085 -0.00812 -0.00859 2.85611 R15 2.05994 -0.00131 -0.00032 -0.00616 -0.00648 2.05346 R16 2.05417 -0.00014 0.00029 0.00040 0.00069 2.05485 R17 2.03680 -0.00034 -0.00037 -0.00234 -0.00271 2.03410 A1 2.10243 -0.00108 -0.00152 -0.00563 -0.00763 2.09480 A2 2.00973 0.00110 -0.00110 0.00871 0.00788 2.01761 A3 2.24316 0.00041 -0.00236 -0.01665 -0.01910 2.22406 A4 2.17060 -0.00003 0.00261 -0.00302 -0.00021 2.17040 A5 1.33655 0.00050 -0.00186 -0.01431 -0.01672 1.31983 A6 1.18801 -0.00073 0.00557 0.02913 0.03482 1.22283 A7 2.23986 -0.00058 -0.00123 -0.00118 -0.00712 2.23274 A8 2.06665 -0.00051 -0.00155 -0.00830 -0.01869 2.04796 A9 1.97385 0.00118 0.00250 0.02601 0.01878 1.99263 A10 2.10275 -0.00057 -0.00155 -0.01101 -0.01379 2.08896 A11 1.33574 -0.00044 -0.00185 -0.00937 -0.01060 1.32514 A12 2.16930 -0.00053 0.00230 0.00399 0.00750 2.17680 A13 2.24133 0.00091 -0.00226 -0.01309 -0.01532 2.22601 A14 2.01076 0.00109 -0.00075 0.00719 0.00646 2.01722 A15 1.19087 -0.00074 0.00559 0.02877 0.03410 1.22497 A16 1.84823 0.00019 0.00205 0.01432 0.01641 1.86465 A17 1.91421 0.00009 -0.00153 -0.01240 -0.01455 1.89966 A18 1.91960 -0.00067 -0.00048 -0.01214 -0.01280 1.90680 A19 1.87896 -0.00017 0.00257 0.01241 0.01563 1.89459 A20 1.84750 0.00068 0.00188 0.02213 0.02413 1.87163 A21 2.04388 -0.00006 -0.00354 -0.01869 -0.02352 2.02036 A22 2.04136 0.00017 -0.00372 -0.00662 -0.00914 2.03222 A23 1.84821 0.00031 0.00213 0.02046 0.02178 1.86999 A24 1.91992 -0.00032 -0.00070 -0.01656 -0.01815 1.90177 A25 1.87814 0.00036 0.00239 0.01474 0.01745 1.89559 A26 1.91628 -0.00066 -0.00123 -0.02030 -0.02329 1.89299 A27 1.84861 0.00022 0.00210 0.01328 0.01585 1.86447 A28 2.24319 0.00010 -0.00071 -0.01521 -0.01652 2.22667 A29 2.06735 -0.00114 -0.00119 -0.00609 -0.00875 2.05860 A30 1.97256 0.00106 0.00217 0.02251 0.02321 1.99576 A31 1.89805 0.00108 -0.00506 -0.01857 -0.02450 1.87355 A32 1.89428 0.00113 -0.00504 -0.01742 -0.02266 1.87162 D1 3.12572 -0.00044 0.00947 -0.00025 0.00998 3.13570 D2 -0.03152 0.00059 -0.00237 0.10268 0.10037 0.06885 D3 -0.04870 -0.00038 0.00936 0.00203 0.01171 -0.03699 D4 3.07724 0.00066 -0.00247 0.10496 0.10210 -3.10385 D5 -0.94003 0.00016 0.00536 -0.02849 -0.02220 -0.96223 D6 2.18592 0.00119 -0.00648 0.07444 0.06818 2.25410 D7 2.35941 -0.00064 -0.00215 -0.03174 -0.03300 2.32641 D8 -0.75093 -0.00067 -0.00204 -0.03368 -0.03440 -0.78533 D9 0.20300 -0.00069 -0.00130 -0.02026 -0.02153 0.18147 D10 -2.40920 0.00070 -0.00049 0.02092 0.02099 -2.38820 D11 1.80687 0.00163 0.00343 0.04194 0.04580 1.85268 D12 -0.57016 0.00152 0.00267 0.05633 0.05871 -0.51146 D13 3.09573 0.00067 0.00352 0.06789 0.07075 -3.11670 D14 -0.97255 0.00141 -0.00047 0.04581 0.04558 -0.92697 D15 -0.07674 0.00030 0.00385 0.07502 0.07841 0.00167 D16 0.04085 -0.00073 0.00925 -0.18709 -0.17614 -0.13529 D17 2.25575 0.00000 0.00526 -0.20917 -0.20131 2.05444 D18 -3.13161 -0.00111 0.00958 -0.17996 -0.16849 2.98309 D19 -0.16388 0.00061 -0.00392 -0.07419 -0.07803 -0.24191 D20 -2.25569 -0.00019 -0.00634 -0.10433 -0.11129 -2.36698 D21 2.03739 -0.00045 -0.00956 -0.12270 -0.13237 1.90501 D22 2.89481 0.00189 -0.00947 0.16824 0.16080 3.05561 D23 0.80300 0.00109 -0.01189 0.13811 0.12754 0.93054 D24 -1.18711 0.00082 -0.01511 0.11973 0.10646 -1.08066 D25 1.80283 0.00175 0.00301 0.04782 0.05205 1.85488 D26 -2.41374 0.00082 -0.00090 0.02437 0.02446 -2.38929 D27 -0.57098 0.00153 0.00268 0.05667 0.05915 -0.51183 D28 -0.75467 0.00031 -0.00237 -0.03358 -0.03527 -0.78994 D29 2.35751 -0.00007 -0.00208 -0.02709 -0.02822 2.32929 D30 0.20247 -0.00068 -0.00128 -0.01989 -0.02106 0.18141 D31 -0.87035 0.00053 0.01729 0.07734 0.09479 -0.77557 D32 1.20547 0.00131 0.01953 0.11070 0.13049 1.33596 D33 -3.07342 0.00143 0.02267 0.12392 0.14638 -2.92704 D34 -2.87358 0.00035 0.01426 0.06012 0.07457 -2.79901 D35 -0.79776 0.00113 0.01650 0.09348 0.11028 -0.68748 D36 1.20654 0.00125 0.01964 0.10670 0.12616 1.33270 D37 1.33246 -0.00036 0.01210 0.03407 0.04691 1.37938 D38 -2.87490 0.00042 0.01434 0.06743 0.08262 -2.79228 D39 -0.87060 0.00053 0.01748 0.08065 0.09850 -0.77210 D40 1.99254 0.00056 -0.01685 -0.00633 -0.02263 1.96990 D41 -1.13411 -0.00041 -0.00566 -0.10447 -0.11005 -1.24416 D42 -2.30151 0.00082 -0.01372 0.01620 0.00305 -2.29846 D43 0.85503 -0.00016 -0.00253 -0.08193 -0.08436 0.77067 D44 -0.20762 0.00108 -0.01115 0.03721 0.02632 -0.18130 D45 2.94892 0.00011 0.00004 -0.06093 -0.06109 2.88783 Item Value Threshold Converged? Maximum Force 0.005646 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.158057 0.001800 NO RMS Displacement 0.049849 0.001200 NO Predicted change in Energy=-1.926043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374262 -0.699857 0.803615 2 1 0 1.640788 -1.695724 1.107258 3 6 0 1.703752 2.401471 -0.629944 4 6 0 2.330778 1.614215 -1.460713 5 1 0 3.227852 1.955912 -1.943419 6 6 0 -0.349027 0.849838 -0.250142 7 1 0 -0.429634 0.829834 -1.334420 8 1 0 -1.359490 0.940263 0.138939 9 6 0 0.453732 2.104697 0.168218 10 1 0 -0.193196 2.973822 0.085152 11 1 0 0.719349 2.009235 1.218328 12 6 0 0.200320 -0.472617 0.233209 13 1 0 2.119262 0.049048 0.970363 14 1 0 2.031058 0.616458 -1.697314 15 1 0 -0.487244 -1.296439 0.148346 16 1 0 2.187358 3.325189 -0.363973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074703 0.000000 3 C 3.432475 4.450712 0.000000 4 C 3.375949 4.245734 1.305032 0.000000 5 H 4.246776 5.015960 2.060733 1.074478 0.000000 6 C 2.545916 3.504539 2.601099 3.038274 4.109094 7 H 3.188290 4.077608 2.741836 2.872469 3.875066 8 H 3.256561 4.109470 3.479908 4.078134 5.139209 9 C 3.019376 4.090733 1.512510 2.533237 3.489540 10 H 4.058206 5.119850 2.106504 3.257096 4.105461 11 H 2.817814 3.819438 2.130494 3.151191 4.036344 12 C 1.324818 2.082043 3.356444 3.429736 4.449878 13 H 1.069433 1.814361 2.875330 2.899072 3.654481 14 H 2.901502 3.655697 2.105392 1.068331 1.813015 15 H 2.061673 2.368009 4.368150 4.359155 5.362389 16 H 4.269120 5.260497 1.076044 2.037360 2.334994 6 7 8 9 10 6 C 0.000000 7 H 1.087454 0.000000 8 H 1.086552 1.745742 0.000000 9 C 1.547294 2.159522 2.155119 0.000000 10 H 2.155925 2.582204 2.344888 1.086644 0.000000 11 H 2.154538 3.037708 2.574753 1.087381 1.745639 12 C 1.511389 2.133232 2.106685 2.590557 3.471990 13 H 2.867638 3.523992 3.686088 2.764619 3.832149 14 H 2.795278 2.496442 3.869430 2.860598 3.698872 15 H 2.187328 2.592866 2.400779 3.528960 4.280840 16 H 3.545923 3.743957 4.303594 2.185929 2.447899 11 12 13 14 15 11 H 0.000000 12 C 2.720191 0.000000 13 H 2.421482 2.120818 0.000000 14 H 3.487316 2.874822 2.728779 0.000000 15 H 3.678071 1.076397 3.046296 3.661623 0.000000 16 H 2.527936 4.327617 3.538105 3.023152 5.364272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588244 -1.065530 0.526301 2 1 0 -2.414516 -1.750168 0.585736 3 6 0 1.660458 0.008838 0.255089 4 6 0 1.615110 -1.026112 -0.538594 5 1 0 2.459245 -1.688191 -0.598523 6 6 0 -0.603147 1.049536 -0.492409 7 1 0 -0.210346 0.970878 -1.503387 8 1 0 -1.103373 2.011600 -0.423102 9 6 0 0.579242 1.036423 0.505541 10 1 0 1.055882 2.012848 0.491292 11 1 0 0.182264 0.894544 1.507876 12 6 0 -1.652763 -0.017231 -0.281195 13 1 0 -0.739487 -1.312239 1.128326 14 1 0 0.774939 -1.294189 -1.141569 15 1 0 -2.572397 0.153383 -0.813918 16 1 0 2.503854 0.085994 0.918867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2635140 2.6782245 2.1406220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0317139887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685006293 A.U. after 13 cycles Convg = 0.5333D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009075438 -0.004143783 -0.005035439 2 1 -0.000515611 0.000566081 0.001619429 3 6 0.001568236 0.000654709 0.020153316 4 6 0.009964748 -0.004354033 -0.014360162 5 1 0.001328114 -0.001756699 0.000393453 6 6 0.003656316 0.003351767 -0.001202378 7 1 -0.001268390 -0.000418328 0.000395773 8 1 0.000080287 0.001145169 -0.000566172 9 6 -0.002748343 -0.001795136 -0.001300141 10 1 -0.001213839 -0.000850407 0.000802484 11 1 -0.000200543 0.001919300 -0.000225840 12 6 0.008990480 -0.001246310 0.010691326 13 1 -0.000697214 0.003074211 -0.001704728 14 1 -0.005331477 -0.000810051 -0.001534947 15 1 0.000777591 -0.000830601 -0.004070754 16 1 -0.005314917 0.005494110 -0.004055222 ------------------------------------------------------------------- Cartesian Forces: Max 0.020153316 RMS 0.005101135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016026400 RMS 0.002422172 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 15 DE= 8.82D-04 DEPred=-1.93D-03 R=-4.58D-01 Trust test=-4.58D-01 RLast= 6.21D-01 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00329 0.00416 0.01252 0.01898 Eigenvalues --- 0.01977 0.02940 0.03573 0.03642 0.04344 Eigenvalues --- 0.04996 0.06048 0.06377 0.06984 0.09827 Eigenvalues --- 0.10154 0.10464 0.10820 0.11006 0.12150 Eigenvalues --- 0.12755 0.15345 0.15815 0.15944 0.19140 Eigenvalues --- 0.19874 0.26736 0.27373 0.32828 0.34058 Eigenvalues --- 0.37028 0.37202 0.37220 0.37230 0.37230 Eigenvalues --- 0.37232 0.37301 0.39055 0.42168 0.58937 Eigenvalues --- 0.66279 0.762791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.19124114D-04 EMin= 2.67515933D-03 Quartic linear search produced a step of -0.61802. Iteration 1 RMS(Cart)= 0.02498404 RMS(Int)= 0.00125796 Iteration 2 RMS(Cart)= 0.00110438 RMS(Int)= 0.00039794 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00039794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00019 0.00035 -0.00065 -0.00030 2.03059 R2 2.50354 -0.01054 -0.00551 -0.01458 -0.02024 2.48330 R3 2.02094 0.00266 0.00685 -0.00401 0.00273 2.02367 R4 5.48304 0.00063 -0.01768 0.01933 0.00195 5.48500 R5 2.46615 0.01603 0.01104 0.01247 0.02323 2.48938 R6 2.85823 -0.00043 0.00343 -0.00083 0.00236 2.86059 R7 2.03343 0.00133 0.00202 0.00020 0.00221 2.03564 R8 2.03047 0.00037 0.00057 -0.00032 0.00025 2.03072 R9 5.47845 0.00069 -0.01871 0.01953 0.00087 5.47932 R10 2.01885 0.00253 0.00835 -0.00361 0.00483 2.02368 R11 2.05499 -0.00029 -0.00046 -0.00090 -0.00136 2.05363 R12 2.05329 -0.00018 0.00407 -0.00461 -0.00053 2.05275 R13 2.92396 -0.00327 -0.02456 0.01873 -0.00573 2.91823 R14 2.85611 0.00215 0.00531 -0.00188 0.00331 2.85942 R15 2.05346 -0.00002 0.00400 -0.00458 -0.00058 2.05288 R16 2.05485 -0.00044 -0.00042 -0.00099 -0.00141 2.05344 R17 2.03410 0.00046 0.00167 -0.00029 0.00139 2.03548 A1 2.09480 0.00035 0.00472 -0.00065 0.00413 2.09893 A2 2.01761 0.00083 -0.00487 0.01130 0.00619 2.02380 A3 2.22406 0.00008 0.01180 0.00091 0.01284 2.23690 A4 2.17040 -0.00119 0.00013 -0.01052 -0.01022 2.16017 A5 1.31983 -0.00020 0.01034 -0.01293 -0.00236 1.31746 A6 1.22283 -0.00063 -0.02152 0.01083 -0.01072 1.21210 A7 2.23274 -0.00143 0.00440 -0.00790 -0.00258 2.23016 A8 2.04796 0.00369 0.01155 0.00185 0.01542 2.06338 A9 1.99263 -0.00184 -0.01161 0.00659 -0.00299 1.98964 A10 2.08896 0.00190 0.00852 0.00116 0.00999 2.09894 A11 1.32514 -0.00105 0.00655 -0.01807 -0.01169 1.31344 A12 2.17680 -0.00244 -0.00463 -0.01105 -0.01590 2.16089 A13 2.22601 0.00054 0.00947 -0.00198 0.00760 2.23362 A14 2.01722 0.00054 -0.00399 0.00978 0.00568 2.02289 A15 1.22497 -0.00065 -0.02107 0.01075 -0.01026 1.21471 A16 1.86465 -0.00027 -0.01014 0.00219 -0.00800 1.85665 A17 1.89966 0.00081 0.00899 -0.00496 0.00437 1.90403 A18 1.90680 -0.00083 0.00791 -0.01492 -0.00682 1.89998 A19 1.89459 -0.00200 -0.00966 0.00143 -0.00857 1.88603 A20 1.87163 0.00021 -0.01492 0.01914 0.00411 1.87574 A21 2.02036 0.00189 0.01453 -0.00203 0.01308 2.03345 A22 2.03222 -0.00076 0.00565 -0.00186 0.00365 2.03587 A23 1.86999 0.00134 -0.01346 0.01798 0.00474 1.87473 A24 1.90177 -0.00030 0.01122 -0.01337 -0.00179 1.89999 A25 1.89559 -0.00093 -0.01079 0.00186 -0.00904 1.88656 A26 1.89299 0.00133 0.01440 -0.00591 0.00911 1.90210 A27 1.86447 -0.00072 -0.00980 0.00199 -0.00800 1.85646 A28 2.22667 0.00144 0.01021 -0.00752 0.00249 2.22916 A29 2.05860 0.00011 0.00541 -0.00075 0.00432 2.06292 A30 1.99576 -0.00148 -0.01434 0.00997 -0.00470 1.99106 A31 1.87355 0.00081 0.01514 -0.00209 0.01347 1.88702 A32 1.87162 0.00089 0.01400 -0.00211 0.01210 1.88372 D1 3.13570 -0.00112 -0.00617 -0.00171 -0.00816 3.12754 D2 0.06885 -0.00228 -0.06203 -0.03168 -0.09373 -0.02488 D3 -0.03699 -0.00124 -0.00724 0.00365 -0.00377 -0.04076 D4 -3.10385 -0.00240 -0.06310 -0.02633 -0.08934 3.09000 D5 -0.96223 -0.00109 0.01372 -0.00752 0.00589 -0.95634 D6 2.25410 -0.00225 -0.04214 -0.03750 -0.07968 2.17442 D7 2.32641 -0.00049 0.02040 -0.01376 0.00624 2.33264 D8 -0.78533 -0.00037 0.02126 -0.01873 0.00203 -0.78329 D9 0.18147 -0.00027 0.01331 -0.01704 -0.00374 0.17773 D10 -2.38820 0.00085 -0.01298 0.02748 0.01429 -2.37392 D11 1.85268 0.00054 -0.02831 0.03763 0.00940 1.86208 D12 -0.51146 0.00146 -0.03628 0.04912 0.01287 -0.49859 D13 -3.11670 0.00016 -0.04373 0.01270 -0.03085 3.13563 D14 -0.92697 0.00043 -0.02817 0.00111 -0.02722 -0.95419 D15 0.00167 0.00039 -0.04846 0.00711 -0.04126 -0.03959 D16 -0.13529 0.00343 0.10886 0.01769 0.12613 -0.00916 D17 2.05444 0.00369 0.12442 0.00609 0.12976 2.18420 D18 2.98309 0.00365 0.10413 0.01209 0.11571 3.09880 D19 -0.24191 0.00171 0.04823 0.00464 0.05291 -0.18900 D20 -2.36698 0.00239 0.06878 -0.01048 0.05856 -2.30843 D21 1.90501 0.00268 0.08181 -0.01552 0.06634 1.97135 D22 3.05561 -0.00190 -0.09938 0.00011 -0.09993 2.95568 D23 0.93054 -0.00122 -0.07882 -0.01501 -0.09428 0.83626 D24 -1.08066 -0.00093 -0.06579 -0.02006 -0.08649 -1.16715 D25 1.85488 -0.00039 -0.03217 0.04105 0.00876 1.86364 D26 -2.38929 0.00131 -0.01511 0.02903 0.01360 -2.37568 D27 -0.51183 0.00147 -0.03656 0.04915 0.01262 -0.49920 D28 -0.78994 -0.00017 0.02180 -0.01133 0.01023 -0.77971 D29 2.32929 0.00006 0.01744 -0.01681 0.00030 2.32959 D30 0.18141 -0.00026 0.01302 -0.01706 -0.00404 0.17736 D31 -0.77557 -0.00066 -0.05858 0.03324 -0.02537 -0.80093 D32 1.33596 -0.00015 -0.08065 0.05702 -0.02371 1.31225 D33 -2.92704 -0.00079 -0.09046 0.05720 -0.03316 -2.96020 D34 -2.79901 0.00030 -0.04609 0.03255 -0.01360 -2.81261 D35 -0.68748 0.00081 -0.06815 0.05633 -0.01194 -0.69942 D36 1.33270 0.00017 -0.07797 0.05651 -0.02140 1.31130 D37 1.37938 0.00027 -0.02899 0.00796 -0.02124 1.35813 D38 -2.79228 0.00078 -0.05106 0.03174 -0.01958 -2.81187 D39 -0.77210 0.00014 -0.06088 0.03192 -0.02904 -0.80114 D40 1.96990 -0.00017 0.01399 -0.00947 0.00427 1.97417 D41 -1.24416 0.00100 0.06801 0.01923 0.08719 -1.15696 D42 -2.29846 -0.00080 -0.00188 -0.00428 -0.00640 -2.30486 D43 0.77067 0.00038 0.05214 0.02443 0.07652 0.84719 D44 -0.18130 -0.00198 -0.01627 0.01065 -0.00568 -0.18697 D45 2.88783 -0.00080 0.03776 0.03936 0.07724 2.96507 Item Value Threshold Converged? Maximum Force 0.016026 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.114108 0.001800 NO RMS Displacement 0.024747 0.001200 NO Predicted change in Energy=-1.021117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367275 -0.716333 0.805720 2 1 0 1.625041 -1.712884 1.114081 3 6 0 1.723961 2.397062 -0.601780 4 6 0 2.339489 1.609265 -1.459591 5 1 0 3.234712 1.940598 -1.953129 6 6 0 -0.338142 0.852790 -0.233035 7 1 0 -0.426250 0.826388 -1.315871 8 1 0 -1.348142 0.952778 0.154114 9 6 0 0.458947 2.109814 0.178413 10 1 0 -0.192407 2.972525 0.070735 11 1 0 0.705350 2.042090 1.234572 12 6 0 0.202595 -0.476660 0.246300 13 1 0 2.117247 0.031710 0.963052 14 1 0 2.019117 0.613827 -1.690376 15 1 0 -0.466254 -1.305987 0.087963 16 1 0 2.147380 3.368365 -0.407666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074543 0.000000 3 C 3.435332 4.454842 0.000000 4 C 3.388988 4.262733 1.317323 0.000000 5 H 4.261203 5.034555 2.077709 1.074610 0.000000 6 C 2.539607 3.500213 2.602502 3.040789 4.111853 7 H 3.177714 4.069443 2.756873 2.877996 3.879459 8 H 3.253308 4.106959 3.477808 4.078436 5.139924 9 C 3.034087 4.104664 1.513760 2.543628 3.503851 10 H 4.071914 5.132713 2.110900 3.257433 4.111696 11 H 2.868964 3.867839 2.129732 3.180607 4.070554 12 C 1.314106 2.074765 3.360368 3.439108 4.458067 13 H 1.070878 1.818979 2.863261 2.899530 3.660150 14 H 2.902536 3.665223 2.109996 1.070885 1.818524 15 H 2.055406 2.364741 4.357218 4.331952 5.329495 16 H 4.331931 5.329882 1.077216 2.058613 2.368389 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086270 1.739746 0.000000 9 C 1.544263 2.159546 2.145902 0.000000 10 H 2.146343 2.565786 2.328531 1.086337 0.000000 11 H 2.158050 3.043552 2.563361 1.086634 1.739596 12 C 1.513141 2.129262 2.111060 2.600033 3.476165 13 H 2.851970 3.506335 3.675822 2.772027 3.844363 14 H 2.781657 2.482994 3.854279 2.857355 3.681821 15 H 2.186268 2.553306 2.425721 3.540039 4.287301 16 H 3.540683 3.729618 4.285946 2.185920 2.420777 11 12 13 14 15 11 H 0.000000 12 C 2.752008 0.000000 13 H 2.471600 2.106672 0.000000 14 H 3.510162 2.870476 2.718303 0.000000 15 H 3.727866 1.077131 3.038040 3.609050 0.000000 16 H 2.556443 4.358220 3.607360 3.041262 5.378317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605396 -1.048544 -0.533507 2 1 0 2.440567 -1.720696 -0.606617 3 6 0 -1.657703 -0.006408 -0.273428 4 6 0 -1.611472 -1.047183 0.532792 5 1 0 -2.447659 -1.718955 0.598368 6 6 0 0.596578 1.043139 0.494479 7 1 0 0.215715 0.951064 1.508116 8 1 0 1.083564 2.012436 0.437114 9 6 0 -0.590666 1.044625 -0.493043 10 1 0 -1.074487 2.015683 -0.437450 11 1 0 -0.208161 0.950622 -1.505775 12 6 0 1.657940 -0.012341 0.272965 13 1 0 0.750994 -1.296030 -1.129767 14 1 0 -0.759632 -1.300843 1.130135 15 1 0 2.545354 0.125158 0.867778 16 1 0 -2.546684 0.141832 -0.863456 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2571246 2.6676815 2.1313512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8047372276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686897425 A.U. after 12 cycles Convg = 0.8720D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002447308 -0.003821105 0.002229081 2 1 0.000765822 0.000338735 -0.000148982 3 6 0.001080957 -0.001598894 -0.000867435 4 6 0.002312675 0.002443373 -0.000006348 5 1 -0.000283505 -0.000488623 -0.000305558 6 6 0.002259539 0.001414864 -0.000944083 7 1 -0.000586746 0.000293299 -0.000309940 8 1 -0.000244462 0.000114816 0.000185771 9 6 0.000038916 -0.002495107 0.000172323 10 1 -0.000298548 0.000091412 -0.000080690 11 1 -0.000305781 0.000444321 0.000537921 12 6 -0.001223596 0.000022772 -0.002094612 13 1 -0.001433611 0.002079818 0.000862689 14 1 -0.002730880 0.000254040 0.000097763 15 1 -0.001098441 0.000592395 0.000663105 16 1 -0.000699647 0.000313884 0.000008994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003821105 RMS 0.001300574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002639711 RMS 0.000584853 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 17 DE= -1.01D-03 DEPred=-1.02D-03 R= 9.88D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.5227D+00 1.0661D+00 Trust test= 9.88D-01 RLast= 3.55D-01 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00336 0.00430 0.01221 0.01819 Eigenvalues --- 0.01969 0.02928 0.03339 0.03591 0.04044 Eigenvalues --- 0.04956 0.06089 0.06357 0.06856 0.09723 Eigenvalues --- 0.10240 0.10442 0.10834 0.11006 0.12192 Eigenvalues --- 0.12826 0.15457 0.16047 0.16119 0.19136 Eigenvalues --- 0.19918 0.26904 0.27372 0.33910 0.34096 Eigenvalues --- 0.37042 0.37200 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37320 0.39067 0.42520 0.64962 Eigenvalues --- 0.66806 0.762631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.12615254D-04 EMin= 2.63600955D-03 Quartic linear search produced a step of 0.01983. Iteration 1 RMS(Cart)= 0.02454801 RMS(Int)= 0.00084910 Iteration 2 RMS(Cart)= 0.00076186 RMS(Int)= 0.00033351 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00033351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00017 -0.00002 -0.00147 -0.00148 2.02911 R2 2.48330 0.00264 -0.00022 0.00341 0.00351 2.48681 R3 2.02367 0.00092 -0.00017 0.00006 -0.00004 2.02362 R4 5.48500 0.00047 0.00061 0.04152 0.04203 5.52703 R5 2.48938 -0.00153 0.00011 0.00100 0.00126 2.49064 R6 2.86059 -0.00019 -0.00006 -0.00317 -0.00321 2.85739 R7 2.03564 0.00001 -0.00002 -0.00007 -0.00009 2.03555 R8 2.03072 -0.00025 -0.00001 -0.00149 -0.00150 2.02922 R9 5.47932 0.00063 0.00062 0.04168 0.04210 5.52142 R10 2.02368 0.00097 -0.00017 -0.00012 -0.00019 2.02349 R11 2.05363 0.00035 -0.00001 0.00097 0.00096 2.05459 R12 2.05275 0.00030 -0.00014 -0.00128 -0.00142 2.05133 R13 2.91823 -0.00197 0.00067 0.00195 0.00243 2.92066 R14 2.85942 -0.00005 -0.00010 -0.00208 -0.00201 2.85742 R15 2.05288 0.00026 -0.00014 -0.00139 -0.00153 2.05135 R16 2.05344 0.00043 -0.00001 0.00114 0.00112 2.05456 R17 2.03548 0.00013 -0.00003 0.00001 -0.00002 2.03546 A1 2.09893 0.00080 -0.00007 0.00547 0.00508 2.10401 A2 2.02380 0.00031 0.00028 0.00919 0.00940 2.03320 A3 2.23690 0.00025 -0.00012 0.00303 0.00295 2.23985 A4 2.16017 -0.00111 -0.00021 -0.01480 -0.01463 2.14554 A5 1.31746 -0.00089 -0.00038 -0.01881 -0.01892 1.29854 A6 1.21210 -0.00011 0.00048 0.00475 0.00504 1.21714 A7 2.23016 0.00016 -0.00019 -0.00813 -0.00838 2.22178 A8 2.06338 0.00052 -0.00006 0.00691 0.00639 2.06977 A9 1.98964 -0.00067 0.00031 0.00134 0.00122 1.99086 A10 2.09894 0.00046 -0.00008 0.00559 0.00541 2.10435 A11 1.31344 -0.00038 -0.00044 -0.01666 -0.01712 1.29633 A12 2.16089 -0.00080 -0.00017 -0.01479 -0.01480 2.14609 A13 2.23362 0.00019 -0.00015 0.00659 0.00655 2.24016 A14 2.02289 0.00035 0.00024 0.00923 0.00942 2.03232 A15 1.21471 -0.00019 0.00047 0.00469 0.00501 1.21972 A16 1.85665 -0.00010 0.00017 -0.00034 -0.00013 1.85652 A17 1.90403 -0.00002 -0.00020 0.00290 0.00248 1.90652 A18 1.89998 0.00040 -0.00039 -0.00199 -0.00237 1.89761 A19 1.88603 -0.00027 0.00014 -0.00481 -0.00460 1.88143 A20 1.87574 -0.00029 0.00056 0.00530 0.00569 1.88143 A21 2.03345 0.00024 -0.00021 -0.00103 -0.00098 2.03247 A22 2.03587 0.00004 -0.00011 -0.00203 -0.00227 2.03360 A23 1.87473 -0.00015 0.00053 0.00614 0.00661 1.88134 A24 1.89999 0.00031 -0.00040 -0.00257 -0.00283 1.89715 A25 1.88656 -0.00039 0.00017 -0.00375 -0.00344 1.88312 A26 1.90210 0.00029 -0.00028 0.00295 0.00259 1.90469 A27 1.85646 -0.00014 0.00016 -0.00064 -0.00049 1.85597 A28 2.22916 -0.00037 -0.00028 -0.00840 -0.00937 2.21979 A29 2.06292 0.00104 -0.00009 0.00762 0.00558 2.06850 A30 1.99106 -0.00066 0.00037 0.00167 0.00016 1.99122 A31 1.88702 0.00028 -0.00022 0.00252 0.00214 1.88915 A32 1.88372 0.00036 -0.00021 0.00267 0.00223 1.88595 D1 3.12754 0.00025 0.00004 0.00876 0.00883 3.13637 D2 -0.02488 0.00062 0.00013 0.11734 0.11762 0.09273 D3 -0.04076 0.00000 0.00016 0.00262 0.00283 -0.03793 D4 3.09000 0.00036 0.00025 0.11121 0.11162 -3.08157 D5 -0.95634 0.00015 -0.00032 0.00282 0.00271 -0.95363 D6 2.17442 0.00051 -0.00023 0.11141 0.11149 2.28592 D7 2.33264 -0.00010 -0.00053 -0.01119 -0.01159 2.32106 D8 -0.78329 0.00014 -0.00064 -0.00526 -0.00577 -0.78906 D9 0.17773 -0.00030 -0.00050 -0.01501 -0.01550 0.16223 D10 -2.37392 0.00082 0.00070 0.02660 0.02749 -2.34642 D11 1.86208 0.00044 0.00109 0.03340 0.03486 1.89693 D12 -0.49859 0.00110 0.00142 0.04129 0.04270 -0.45589 D13 3.13563 -0.00030 0.00079 0.00481 0.00574 3.14138 D14 -0.95419 -0.00023 0.00036 0.00417 0.00480 -0.94939 D15 -0.03959 -0.00022 0.00074 0.00615 0.00693 -0.03266 D16 -0.00916 0.00002 -0.00099 0.05473 0.05390 0.04474 D17 2.18420 0.00009 -0.00142 0.05409 0.05296 2.23716 D18 3.09880 0.00010 -0.00105 0.05607 0.05509 -3.12930 D19 -0.18900 -0.00035 -0.00050 -0.00398 -0.00438 -0.19338 D20 -2.30843 0.00025 -0.00105 -0.00250 -0.00350 -2.31193 D21 1.97135 0.00033 -0.00131 -0.00366 -0.00494 1.96642 D22 2.95568 -0.00066 0.00121 -0.05214 -0.05070 2.90498 D23 0.83626 -0.00007 0.00066 -0.05066 -0.04982 0.78643 D24 -1.16715 0.00002 0.00040 -0.05181 -0.05126 -1.21841 D25 1.86364 0.00051 0.00121 0.03181 0.03326 1.89690 D26 -2.37568 0.00083 0.00075 0.02725 0.02805 -2.34763 D27 -0.49920 0.00112 0.00142 0.04137 0.04277 -0.45644 D28 -0.77971 -0.00027 -0.00050 -0.00841 -0.00858 -0.78829 D29 2.32959 -0.00019 -0.00055 -0.00716 -0.00749 2.32210 D30 0.17736 -0.00030 -0.00050 -0.01494 -0.01545 0.16191 D31 -0.80093 0.00018 0.00138 0.02847 0.02992 -0.77102 D32 1.31225 -0.00029 0.00212 0.03220 0.03434 1.34660 D33 -2.96020 -0.00052 0.00224 0.03098 0.03327 -2.92693 D34 -2.81261 0.00045 0.00121 0.02993 0.03125 -2.78136 D35 -0.69942 -0.00002 0.00195 0.03366 0.03567 -0.66375 D36 1.31130 -0.00024 0.00208 0.03244 0.03461 1.34591 D37 1.35813 0.00088 0.00051 0.02743 0.02805 1.38619 D38 -2.81187 0.00041 0.00125 0.03116 0.03248 -2.77939 D39 -0.80114 0.00018 0.00138 0.02995 0.03141 -0.76973 D40 1.97417 0.00036 -0.00036 -0.00015 -0.00048 1.97369 D41 -1.15696 0.00000 -0.00045 -0.10500 -0.10520 -1.26217 D42 -2.30486 0.00029 -0.00007 0.00122 0.00113 -2.30373 D43 0.84719 -0.00007 -0.00016 -0.10364 -0.10359 0.74359 D44 -0.18697 -0.00012 0.00041 -0.00163 -0.00112 -0.18809 D45 2.96507 -0.00049 0.00032 -0.10649 -0.10584 2.85923 Item Value Threshold Converged? Maximum Force 0.002640 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.118838 0.001800 NO RMS Displacement 0.024533 0.001200 NO Predicted change in Energy=-3.419009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.361003 -0.722261 0.811336 2 1 0 1.626076 -1.716781 1.117319 3 6 0 1.731127 2.402268 -0.595628 4 6 0 2.339185 1.622128 -1.466686 5 1 0 3.234128 1.949582 -1.961591 6 6 0 -0.323266 0.845977 -0.250401 7 1 0 -0.390359 0.822857 -1.335326 8 1 0 -1.339088 0.954043 0.116720 9 6 0 0.471764 2.098144 0.184019 10 1 0 -0.186452 2.957175 0.099232 11 1 0 0.726475 2.010769 1.237371 12 6 0 0.203141 -0.486938 0.231906 13 1 0 2.094396 0.040127 0.977556 14 1 0 1.999550 0.633836 -1.700156 15 1 0 -0.504887 -1.294599 0.150849 16 1 0 2.127129 3.389021 -0.423020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073759 0.000000 3 C 3.446625 4.462263 0.000000 4 C 3.412094 4.281813 1.317990 0.000000 5 H 4.282110 5.050518 2.080816 1.073815 0.000000 6 C 2.534446 3.498330 2.600337 3.028268 4.098922 7 H 3.172195 4.065862 2.746342 2.847191 3.846897 8 H 3.253149 4.114206 3.468575 4.059951 5.121013 9 C 3.023071 4.093548 1.512063 2.537455 3.500910 10 H 4.054622 5.115430 2.113731 3.257805 4.118568 11 H 2.837884 3.836446 2.126613 3.172350 4.065148 12 C 1.315965 2.078753 3.371508 3.449066 4.464856 13 H 1.070855 1.823618 2.861221 2.921809 3.685593 14 H 2.924779 3.688231 2.102234 1.070786 1.823107 15 H 2.060427 2.377667 4.384497 4.383202 5.382132 16 H 4.360416 5.356576 1.077168 2.063036 2.380049 6 7 8 9 10 6 C 0.000000 7 H 1.087244 0.000000 8 H 1.085518 1.739464 0.000000 9 C 1.545547 2.162873 2.143054 0.000000 10 H 2.144322 2.579699 2.311150 1.085529 0.000000 11 H 2.161518 3.045853 2.576641 1.087227 1.739104 12 C 1.512080 2.126974 2.113803 2.599442 3.468616 13 H 2.828844 3.483690 3.655830 2.738260 3.805639 14 H 2.746319 2.424973 3.814456 2.833451 3.662555 15 H 2.185418 2.589489 2.398634 3.530673 4.263994 16 H 3.535718 3.708806 4.270257 2.185199 2.410787 11 12 13 14 15 11 H 0.000000 12 C 2.742878 0.000000 13 H 2.412911 2.100152 0.000000 14 H 3.485073 2.866371 2.744381 0.000000 15 H 3.690832 1.077121 3.036644 3.662961 0.000000 16 H 2.572607 4.376496 3.630120 3.039474 5.403066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616162 -1.042181 0.533993 2 1 0 -2.445851 -1.719931 0.606303 3 6 0 1.661553 -0.005941 0.284959 4 6 0 1.624034 -1.036857 -0.535347 5 1 0 2.457410 -1.710506 -0.604346 6 6 0 -0.589474 1.029494 -0.504032 7 1 0 -0.196174 0.922606 -1.511995 8 1 0 -1.063987 2.004928 -0.462607 9 6 0 0.583308 1.031536 0.502593 10 1 0 1.052206 2.009902 0.466434 11 1 0 0.188885 0.918415 1.509418 12 6 0 -1.660948 -0.015274 -0.287725 13 1 0 -0.760624 -1.268338 1.137015 14 1 0 0.771443 -1.269600 -1.139913 15 1 0 -2.577695 0.178678 -0.818899 16 1 0 2.560527 0.169183 0.851941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3094730 2.6443565 2.1331698 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8614838391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686565369 A.U. after 12 cycles Convg = 0.9515D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000531082 -0.002616538 -0.001965958 2 1 0.000006084 0.000568147 0.002199171 3 6 -0.000622269 0.000384655 -0.005511438 4 6 0.001058578 0.002632479 0.002443501 5 1 -0.000636551 -0.000164531 -0.001326023 6 6 0.002284828 0.001920802 -0.001711151 7 1 -0.000728613 0.001017302 0.000072902 8 1 -0.000642351 -0.000654525 0.000362917 9 6 -0.000132385 -0.003068630 0.000700741 10 1 0.000004417 0.000850238 -0.000388949 11 1 -0.001065754 0.000236695 0.000237102 12 6 -0.003380044 0.001141455 0.008851370 13 1 0.000720378 0.000486662 -0.001110360 14 1 -0.000639744 -0.000641746 0.000237527 15 1 0.001826656 -0.001142423 -0.005091067 16 1 0.001415686 -0.000950042 0.001999714 ------------------------------------------------------------------- Cartesian Forces: Max 0.008851370 RMS 0.002146273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002255332 RMS 0.000730939 Search for a local minimum. Step number 18 out of a maximum of 100 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 16 15 17 18 DE= 3.32D-04 DEPred=-3.42D-04 R=-9.71D-01 Trust test=-9.71D-01 RLast= 3.34D-01 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00284 0.00333 0.00852 0.01358 0.01862 Eigenvalues --- 0.01993 0.02824 0.02946 0.03613 0.03967 Eigenvalues --- 0.04964 0.06080 0.06358 0.06699 0.09665 Eigenvalues --- 0.10226 0.10393 0.10919 0.11371 0.12303 Eigenvalues --- 0.12799 0.15404 0.15951 0.16044 0.19037 Eigenvalues --- 0.19882 0.26961 0.27369 0.33952 0.34190 Eigenvalues --- 0.37068 0.37195 0.37221 0.37230 0.37230 Eigenvalues --- 0.37233 0.37311 0.39071 0.42024 0.65082 Eigenvalues --- 0.66976 0.763971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.16047395D-04. DIIS coeffs: 0.32593 0.67407 Iteration 1 RMS(Cart)= 0.02985036 RMS(Int)= 0.00106888 Iteration 2 RMS(Cart)= 0.00095491 RMS(Int)= 0.00020546 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00020546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02911 0.00010 0.00100 -0.00207 -0.00107 2.02804 R2 2.48681 0.00056 -0.00237 -0.00689 -0.00905 2.47777 R3 2.02362 0.00083 0.00003 0.00068 0.00077 2.02439 R4 5.52703 0.00050 -0.02833 0.08294 0.05458 5.58161 R5 2.49064 -0.00213 -0.00085 0.00901 0.00813 2.49877 R6 2.85739 0.00139 0.00216 -0.00333 -0.00126 2.85613 R7 2.03555 -0.00003 0.00006 0.00006 0.00012 2.03567 R8 2.02922 0.00003 0.00101 -0.00191 -0.00090 2.02832 R9 5.52142 0.00041 -0.02838 0.08272 0.05429 5.57571 R10 2.02349 0.00090 0.00013 0.00123 0.00138 2.02487 R11 2.05459 -0.00005 -0.00065 0.00119 0.00054 2.05514 R12 2.05133 0.00066 0.00096 -0.00227 -0.00131 2.05002 R13 2.92066 -0.00167 -0.00163 0.00211 0.00037 2.92103 R14 2.85742 0.00140 0.00135 -0.00087 0.00060 2.85802 R15 2.05135 0.00070 0.00103 -0.00246 -0.00143 2.04992 R16 2.05456 -0.00004 -0.00076 0.00148 0.00073 2.05529 R17 2.03546 0.00004 0.00001 -0.00016 -0.00015 2.03532 A1 2.10401 0.00070 -0.00343 0.01021 0.00666 2.11067 A2 2.03320 -0.00018 -0.00634 0.01639 0.00994 2.04315 A3 2.23985 0.00062 -0.00199 0.01434 0.01230 2.25214 A4 2.14554 -0.00051 0.00986 -0.02649 -0.01641 2.12913 A5 1.29854 -0.00045 0.01276 -0.03299 -0.01999 1.27854 A6 1.21714 -0.00032 -0.00339 0.01086 0.00733 1.22447 A7 2.22178 0.00008 0.00565 -0.01568 -0.00998 2.21180 A8 2.06977 0.00008 -0.00431 0.01134 0.00709 2.07686 A9 1.99086 -0.00013 -0.00082 0.00438 0.00361 1.99447 A10 2.10435 0.00048 -0.00365 0.01288 0.00922 2.11357 A11 1.29633 -0.00002 0.01154 -0.03234 -0.02082 1.27551 A12 2.14609 -0.00032 0.00998 -0.02895 -0.01896 2.12713 A13 2.24016 0.00028 -0.00441 0.01707 0.01274 2.25290 A14 2.03232 -0.00016 -0.00635 0.01635 0.00996 2.04228 A15 1.21972 -0.00028 -0.00338 0.01097 0.00746 1.22718 A16 1.85652 -0.00022 0.00009 -0.00309 -0.00299 1.85353 A17 1.90652 -0.00080 -0.00167 0.00336 0.00166 1.90818 A18 1.89761 0.00107 0.00160 -0.00272 -0.00114 1.89647 A19 1.88143 0.00083 0.00310 -0.00465 -0.00157 1.87985 A20 1.88143 -0.00077 -0.00384 0.00995 0.00607 1.88750 A21 2.03247 -0.00013 0.00066 -0.00289 -0.00213 2.03034 A22 2.03360 -0.00029 0.00153 -0.00920 -0.00772 2.02588 A23 1.88134 -0.00061 -0.00446 0.01131 0.00684 1.88819 A24 1.89715 0.00095 0.00191 -0.00108 0.00087 1.89803 A25 1.88312 0.00050 0.00232 -0.00395 -0.00155 1.88157 A26 1.90469 -0.00037 -0.00175 0.00652 0.00473 1.90942 A27 1.85597 -0.00020 0.00033 -0.00322 -0.00290 1.85307 A28 2.21979 -0.00014 0.00632 -0.01214 -0.00638 2.21341 A29 2.06850 0.00044 -0.00376 0.00995 0.00498 2.07348 A30 1.99122 -0.00015 -0.00010 0.00609 0.00478 1.99600 A31 1.88915 0.00037 -0.00144 0.00214 0.00058 1.88973 A32 1.88595 0.00030 -0.00150 0.00182 0.00020 1.88615 D1 3.13637 -0.00020 -0.00595 0.01861 0.01270 -3.13411 D2 0.09273 -0.00226 -0.07928 -0.03374 -0.11310 -0.02037 D3 -0.03793 -0.00016 -0.00191 0.02315 0.02126 -0.01667 D4 -3.08157 -0.00221 -0.07524 -0.02920 -0.10454 3.09708 D5 -0.95363 0.00034 -0.00183 0.01876 0.01703 -0.93660 D6 2.28592 -0.00171 -0.07515 -0.03359 -0.10877 2.17715 D7 2.32106 0.00057 0.00781 -0.01107 -0.00325 2.31780 D8 -0.78906 0.00050 0.00389 -0.01537 -0.01146 -0.80053 D9 0.16223 -0.00004 0.01045 -0.02918 -0.01875 0.14347 D10 -2.34642 0.00085 -0.01853 0.05355 0.03503 -2.31139 D11 1.89693 0.00024 -0.02349 0.06382 0.04052 1.93745 D12 -0.45589 0.00031 -0.02878 0.08044 0.05172 -0.40417 D13 3.14138 -0.00048 -0.00387 0.00019 -0.00349 3.13788 D14 -0.94939 -0.00014 -0.00323 0.00407 0.00108 -0.94831 D15 -0.03266 -0.00030 -0.00467 0.01139 0.00685 -0.02581 D16 0.04474 -0.00127 -0.03634 -0.00121 -0.03750 0.00725 D17 2.23716 -0.00092 -0.03570 0.00267 -0.03292 2.20424 D18 -3.12930 -0.00108 -0.03713 0.00999 -0.02715 3.12674 D19 -0.19338 -0.00029 0.00295 0.00070 0.00378 -0.18960 D20 -2.31193 -0.00028 0.00236 0.00331 0.00575 -2.30618 D21 1.96642 -0.00022 0.00333 0.00174 0.00512 1.97154 D22 2.90498 0.00047 0.03418 0.00223 0.03650 2.94148 D23 0.78643 0.00048 0.03359 0.00484 0.03847 0.82490 D24 -1.21841 0.00054 0.03455 0.00327 0.03784 -1.18057 D25 1.89690 0.00011 -0.02242 0.06000 0.03772 1.93462 D26 -2.34763 0.00074 -0.01891 0.05383 0.03491 -2.31273 D27 -0.45644 0.00030 -0.02883 0.08049 0.05173 -0.40471 D28 -0.78829 -0.00001 0.00578 -0.01869 -0.01267 -0.80096 D29 2.32210 0.00018 0.00505 -0.00793 -0.00271 2.31939 D30 0.16191 -0.00005 0.01042 -0.02919 -0.01878 0.14313 D31 -0.77102 0.00012 -0.02017 0.06146 0.04127 -0.72975 D32 1.34660 -0.00048 -0.02315 0.06690 0.04376 1.39036 D33 -2.92693 -0.00064 -0.02243 0.06438 0.04196 -2.88497 D34 -2.78136 0.00034 -0.02106 0.06585 0.04477 -2.73659 D35 -0.66375 -0.00025 -0.02405 0.07129 0.04727 -0.61648 D36 1.34591 -0.00041 -0.02333 0.06877 0.04547 1.39138 D37 1.38619 0.00079 -0.01891 0.05842 0.03951 1.42570 D38 -2.77939 0.00020 -0.02189 0.06386 0.04201 -2.73738 D39 -0.76973 0.00004 -0.02117 0.06134 0.04021 -0.72952 D40 1.97369 -0.00078 0.00032 -0.02462 -0.02420 1.94949 D41 -1.26217 0.00122 0.07091 0.02601 0.09685 -1.16531 D42 -2.30373 -0.00089 -0.00076 -0.02443 -0.02512 -2.32885 D43 0.74359 0.00111 0.06983 0.02619 0.09594 0.83953 D44 -0.18809 -0.00049 0.00076 -0.02473 -0.02391 -0.21200 D45 2.85923 0.00151 0.07135 0.02589 0.09715 2.95638 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.134419 0.001800 NO RMS Displacement 0.029937 0.001200 NO Predicted change in Energy=-6.958754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349375 -0.716411 0.839314 2 1 0 1.618639 -1.705493 1.157048 3 6 0 1.730379 2.407513 -0.598190 4 6 0 2.319306 1.625287 -1.486868 5 1 0 3.206910 1.940833 -2.001305 6 6 0 -0.310526 0.844773 -0.251924 7 1 0 -0.350354 0.811459 -1.338215 8 1 0 -1.334674 0.965167 0.084925 9 6 0 0.480867 2.095817 0.192942 10 1 0 -0.184175 2.950192 0.125956 11 1 0 0.746782 2.000519 1.243232 12 6 0 0.198552 -0.486224 0.254671 13 1 0 2.068737 0.060539 1.002000 14 1 0 1.948470 0.645565 -1.712200 15 1 0 -0.469140 -1.313025 0.079718 16 1 0 2.150771 3.378835 -0.397602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073192 0.000000 3 C 3.459839 4.473273 0.000000 4 C 3.440267 4.309910 1.322294 0.000000 5 H 4.310510 5.078730 2.089657 1.073339 0.000000 6 C 2.526532 3.494387 2.593714 3.008372 4.078485 7 H 3.156754 4.054420 2.724790 2.794906 3.790686 8 H 3.255906 4.123582 3.455656 4.032104 5.092177 9 C 3.013425 4.083380 1.511399 2.534368 3.502864 10 H 4.037900 5.097911 2.117642 3.259447 4.128378 11 H 2.812113 3.808161 2.126956 3.172866 4.072200 12 C 1.311178 2.077871 3.383427 3.462518 4.475517 13 H 1.071261 1.829071 2.860661 2.950540 3.721664 14 H 2.953661 3.724091 2.095959 1.071517 1.828926 15 H 2.059109 2.381909 4.374911 4.343190 5.332128 16 H 4.352382 5.343266 1.077233 2.071192 2.398988 6 7 8 9 10 6 C 0.000000 7 H 1.087531 0.000000 8 H 1.084823 1.737193 0.000000 9 C 1.545743 2.164474 2.141548 0.000000 10 H 2.142790 2.597228 2.294702 1.084769 0.000000 11 H 2.165443 3.046546 2.597324 1.087613 1.736913 12 C 1.512399 2.126632 2.118049 2.598163 3.460058 13 H 2.801471 3.448549 3.639036 2.705229 3.767381 14 H 2.697248 2.334947 3.756439 2.808319 3.638447 15 H 2.188889 2.556966 2.437075 3.540556 4.272980 16 H 3.535629 3.705644 4.266961 2.187111 2.431013 11 12 13 14 15 11 H 0.000000 12 C 2.731612 0.000000 13 H 2.359932 2.086874 0.000000 14 H 3.466198 2.865613 2.779136 0.000000 15 H 3.716424 1.077042 3.029538 3.590526 0.000000 16 H 2.561889 4.378961 3.602318 3.039713 5.394934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634197 -1.019721 -0.545668 2 1 0 2.465259 -1.693713 -0.628212 3 6 0 -1.665201 -0.008854 -0.295470 4 6 0 -1.629730 -1.031879 0.541562 5 1 0 -2.457027 -1.710910 0.622508 6 6 0 0.575865 1.013853 0.516347 7 1 0 0.170749 0.871092 1.515459 8 1 0 1.028562 1.999694 0.511340 9 6 0 -0.581238 1.022630 -0.508522 10 1 0 -1.039491 2.005523 -0.483035 11 1 0 -0.176845 0.902825 -1.511027 12 6 0 1.667796 -0.007036 0.286514 13 1 0 0.777022 -1.226041 -1.154177 14 1 0 -0.772935 -1.233609 1.152590 15 1 0 2.539856 0.128537 0.903888 16 1 0 -2.545283 0.142651 -0.897909 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3550771 2.6196242 2.1412438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9864373938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687003451 A.U. after 13 cycles Convg = 0.4827D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004165661 -0.001138547 0.002751057 2 1 0.001129679 0.000257069 0.000549907 3 6 0.004296935 -0.003133964 -0.006731169 4 6 -0.003837473 0.005642536 0.006263145 5 1 -0.000233183 -0.000396346 -0.000469458 6 6 0.000855366 0.002041753 -0.000128591 7 1 -0.000689835 0.001019949 0.000479328 8 1 -0.001155301 -0.001242766 0.000823467 9 6 -0.000546381 -0.003379671 0.000563509 10 1 0.000275805 0.001680243 -0.000851790 11 1 -0.001227077 -0.000043339 -0.000139836 12 6 -0.004513910 -0.000458230 -0.004515879 13 1 0.001023572 -0.000510315 0.001633542 14 1 0.000823892 -0.000285697 -0.001161488 15 1 -0.000929103 0.000475227 0.000654171 16 1 0.000561351 -0.000527901 0.000280084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731169 RMS 0.002346733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007566409 RMS 0.001212764 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 17 19 DE= -1.06D-04 DEPred=-6.96D-04 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.52D-01 DXMaxT set to 7.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00411 0.01131 0.01272 0.01674 Eigenvalues --- 0.01970 0.02642 0.02988 0.03593 0.03959 Eigenvalues --- 0.04983 0.06187 0.06361 0.06812 0.09558 Eigenvalues --- 0.10189 0.10303 0.10921 0.11675 0.12247 Eigenvalues --- 0.12777 0.15342 0.15828 0.16059 0.19158 Eigenvalues --- 0.19875 0.27022 0.27434 0.33467 0.34319 Eigenvalues --- 0.37047 0.37178 0.37222 0.37230 0.37230 Eigenvalues --- 0.37233 0.37406 0.39059 0.41551 0.66143 Eigenvalues --- 0.75422 0.808631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.77691641D-04 EMin= 3.29974562D-03 Quartic linear search produced a step of -0.41328. Iteration 1 RMS(Cart)= 0.01646854 RMS(Int)= 0.00018739 Iteration 2 RMS(Cart)= 0.00015868 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02804 0.00021 0.00106 -0.00038 0.00068 2.02872 R2 2.47777 0.00685 0.00229 0.00478 0.00690 2.48467 R3 2.02439 0.00034 -0.00030 0.00138 0.00101 2.02540 R4 5.58161 0.00080 -0.03993 0.01239 -0.02747 5.55414 R5 2.49877 -0.00757 -0.00388 -0.00413 -0.00815 2.49062 R6 2.85613 0.00219 0.00184 0.00263 0.00445 2.86058 R7 2.03567 -0.00020 -0.00001 0.00014 0.00012 2.03580 R8 2.02832 -0.00008 0.00099 -0.00055 0.00044 2.02876 R9 5.57571 0.00059 -0.03984 0.01243 -0.02735 5.54837 R10 2.02487 0.00057 -0.00049 0.00129 0.00073 2.02560 R11 2.05514 -0.00048 -0.00062 -0.00021 -0.00083 2.05430 R12 2.05002 0.00121 0.00113 0.00173 0.00286 2.05288 R13 2.92103 -0.00101 -0.00116 -0.00337 -0.00436 2.91667 R14 2.85802 0.00055 0.00058 0.00194 0.00248 2.86050 R15 2.04992 0.00121 0.00122 0.00169 0.00291 2.05283 R16 2.05529 -0.00043 -0.00076 -0.00009 -0.00085 2.05444 R17 2.03532 0.00010 0.00007 0.00023 0.00030 2.03562 A1 2.11067 0.00077 -0.00485 0.00590 0.00108 2.11174 A2 2.04315 -0.00090 -0.00800 0.00010 -0.00786 2.03529 A3 2.25214 0.00022 -0.00630 0.00644 0.00004 2.25219 A4 2.12913 0.00013 0.01283 -0.00600 0.00676 2.13589 A5 1.27854 -0.00028 0.01608 -0.00641 0.00961 1.28816 A6 1.22447 0.00030 -0.00511 -0.00251 -0.00736 1.21711 A7 2.21180 0.00043 0.00759 -0.00101 0.00648 2.21828 A8 2.07686 -0.00053 -0.00557 0.00270 -0.00280 2.07406 A9 1.99447 0.00010 -0.00200 -0.00175 -0.00369 1.99079 A10 2.11357 -0.00005 -0.00605 0.00467 -0.00135 2.11223 A11 1.27551 0.00040 0.01568 -0.00312 0.01248 1.28799 A12 2.12713 0.00080 0.01395 -0.00503 0.00886 2.13600 A13 2.25290 -0.00048 -0.00797 0.00522 -0.00286 2.25005 A14 2.04228 -0.00076 -0.00801 0.00040 -0.00756 2.03472 A15 1.22718 0.00039 -0.00515 -0.00253 -0.00741 1.21976 A16 1.85353 -0.00021 0.00129 -0.00263 -0.00130 1.85223 A17 1.90818 -0.00064 -0.00171 0.00018 -0.00153 1.90665 A18 1.89647 0.00067 0.00145 0.00367 0.00503 1.90150 A19 1.87985 0.00132 0.00255 0.00087 0.00329 1.88314 A20 1.88750 -0.00060 -0.00486 -0.00460 -0.00950 1.87800 A21 2.03034 -0.00053 0.00129 0.00195 0.00344 2.03377 A22 2.02588 0.00058 0.00413 0.00314 0.00744 2.03332 A23 1.88819 -0.00090 -0.00556 -0.00509 -0.01068 1.87751 A24 1.89803 0.00031 0.00081 0.00350 0.00422 1.90225 A25 1.88157 0.00036 0.00206 -0.00067 0.00124 1.88282 A26 1.90942 -0.00044 -0.00302 0.00082 -0.00220 1.90722 A27 1.85307 0.00004 0.00140 -0.00232 -0.00089 1.85218 A28 2.21341 -0.00090 0.00651 -0.00225 0.00405 2.21747 A29 2.07348 0.00110 -0.00436 0.00488 0.00049 2.07396 A30 1.99600 -0.00019 -0.00204 -0.00217 -0.00424 1.99175 A31 1.88973 -0.00029 -0.00112 0.00377 0.00292 1.89264 A32 1.88615 -0.00049 -0.00100 0.00383 0.00308 1.88923 D1 -3.13411 0.00016 -0.00890 -0.01110 -0.02016 3.12892 D2 -0.02037 0.00049 -0.00187 0.01024 0.00831 -0.01206 D3 -0.01667 0.00037 -0.00996 -0.01159 -0.02167 -0.03834 D4 3.09708 0.00069 -0.00292 0.00975 0.00679 3.10387 D5 -0.93660 0.00032 -0.00816 -0.00656 -0.01496 -0.95156 D6 2.17715 0.00065 -0.00113 0.01477 0.01350 2.19065 D7 2.31780 0.00056 0.00613 0.00309 0.00908 2.32688 D8 -0.80053 0.00034 0.00712 0.00348 0.01043 -0.79010 D9 0.14347 0.00013 0.01416 -0.00321 0.01096 0.15443 D10 -2.31139 0.00069 -0.02584 0.01118 -0.01466 -2.32605 D11 1.93745 -0.00012 -0.03115 0.00798 -0.02334 1.91411 D12 -0.40417 -0.00028 -0.03902 0.00883 -0.03021 -0.43438 D13 3.13788 -0.00051 -0.00093 -0.00200 -0.00308 3.13480 D14 -0.94831 -0.00086 -0.00243 0.00275 0.00008 -0.94823 D15 -0.02581 -0.00057 -0.00569 0.00021 -0.00560 -0.03141 D16 0.00725 -0.00067 -0.00678 0.00474 -0.00215 0.00510 D17 2.20424 -0.00102 -0.00828 0.00950 0.00101 2.20525 D18 3.12674 -0.00073 -0.01155 0.00696 -0.00466 3.12207 D19 -0.18960 -0.00051 0.00025 -0.00150 -0.00140 -0.19100 D20 -2.30618 -0.00068 -0.00093 0.00117 0.00020 -2.30598 D21 1.97154 -0.00042 -0.00008 0.00476 0.00468 1.97622 D22 2.94148 -0.00036 0.00587 -0.00795 -0.00230 2.93918 D23 0.82490 -0.00053 0.00469 -0.00528 -0.00070 0.82420 D24 -1.18057 -0.00027 0.00555 -0.00169 0.00379 -1.17678 D25 1.93462 0.00013 -0.02933 0.00666 -0.02283 1.91179 D26 -2.31273 0.00034 -0.02602 0.01068 -0.01533 -2.32806 D27 -0.40471 -0.00031 -0.03905 0.00885 -0.03022 -0.43493 D28 -0.80096 -0.00018 0.00878 -0.00048 0.00809 -0.79287 D29 2.31939 -0.00023 0.00422 0.00170 0.00574 2.32513 D30 0.14313 0.00010 0.01415 -0.00320 0.01096 0.15409 D31 -0.72975 -0.00018 -0.02942 -0.00738 -0.03680 -0.76655 D32 1.39036 -0.00069 -0.03228 -0.01241 -0.04474 1.34562 D33 -2.88497 -0.00067 -0.03109 -0.01508 -0.04625 -2.93122 D34 -2.73659 -0.00032 -0.03142 -0.00485 -0.03623 -2.77282 D35 -0.61648 -0.00082 -0.03428 -0.00988 -0.04417 -0.66065 D36 1.39138 -0.00080 -0.03309 -0.01255 -0.04569 1.34569 D37 1.42570 -0.00020 -0.02792 -0.00085 -0.02870 1.39700 D38 -2.73738 -0.00071 -0.03078 -0.00588 -0.03664 -2.77402 D39 -0.72952 -0.00069 -0.02960 -0.00855 -0.03816 -0.76768 D40 1.94949 0.00015 0.01020 0.01860 0.02878 1.97827 D41 -1.16531 -0.00018 0.00345 -0.00203 0.00140 -1.16391 D42 -2.32885 -0.00005 0.00991 0.01500 0.02485 -2.30400 D43 0.83953 -0.00039 0.00316 -0.00562 -0.00253 0.83700 D44 -0.21200 0.00084 0.01034 0.01390 0.02409 -0.18791 D45 2.95638 0.00051 0.00359 -0.00673 -0.00329 2.95309 Item Value Threshold Converged? Maximum Force 0.007566 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.072575 0.001800 NO RMS Displacement 0.016440 0.001200 NO Predicted change in Energy=-2.005765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355548 -0.720727 0.828678 2 1 0 1.622827 -1.709903 1.149001 3 6 0 1.731536 2.404098 -0.600606 4 6 0 2.330912 1.623055 -1.476842 5 1 0 3.220006 1.943255 -1.986293 6 6 0 -0.319924 0.847277 -0.244947 7 1 0 -0.388759 0.822870 -1.329581 8 1 0 -1.337438 0.956478 0.119562 9 6 0 0.475145 2.097918 0.186282 10 1 0 -0.183301 2.957658 0.100443 11 1 0 0.728941 2.016072 1.240232 12 6 0 0.200963 -0.486999 0.244656 13 1 0 2.083711 0.049142 0.989368 14 1 0 1.977440 0.636693 -1.702942 15 1 0 -0.474139 -1.310187 0.080448 16 1 0 2.146454 3.378645 -0.403957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073551 0.000000 3 C 3.456697 4.471906 0.000000 4 C 3.429296 4.301749 1.317980 0.000000 5 H 4.300822 5.072141 2.085198 1.073573 0.000000 6 C 2.533478 3.500934 2.599745 3.024290 4.094456 7 H 3.175434 4.074896 2.743599 2.838766 3.835326 8 H 3.250852 4.114912 3.468839 4.055813 5.116508 9 C 3.022010 4.091882 1.513756 2.536799 3.504036 10 H 4.053258 5.113481 2.112936 3.254268 4.118978 11 H 2.837620 3.832785 2.131771 3.178564 4.076908 12 C 1.314830 2.082073 3.378693 3.457248 4.471901 13 H 1.071794 1.825414 2.863190 2.936069 3.705859 14 H 2.939122 3.710235 2.097460 1.071902 1.825203 15 H 2.062781 2.387225 4.373185 4.347110 5.338821 16 H 4.353134 5.345950 1.077297 2.065721 2.390951 6 7 8 9 10 6 C 0.000000 7 H 1.087090 0.000000 8 H 1.086336 1.737198 0.000000 9 C 1.543437 2.160999 2.143080 0.000000 10 H 2.142818 2.577693 2.310220 1.086311 0.000000 11 H 2.161471 3.045805 2.578481 1.087163 1.737207 12 C 1.513713 2.131138 2.113280 2.600073 3.469023 13 H 2.817448 3.476965 3.644734 2.725787 3.793282 14 H 2.729098 2.402698 3.796340 2.821567 3.647997 15 H 2.187307 2.558398 2.425816 3.539423 4.277789 16 H 3.537814 3.716997 4.275332 2.186760 2.420621 11 12 13 14 15 11 H 0.000000 12 C 2.745050 0.000000 13 H 2.401489 2.094465 0.000000 14 H 3.481913 2.865605 2.757724 0.000000 15 H 3.722432 1.077202 3.035870 3.602923 0.000000 16 H 2.563066 4.375939 3.609831 3.038788 5.393264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627405 -1.032145 -0.540699 2 1 0 2.458993 -1.705751 -0.625722 3 6 0 -1.664709 -0.009108 -0.287452 4 6 0 -1.627770 -1.035804 0.538141 5 1 0 -2.458212 -1.711447 0.618335 6 6 0 0.584396 1.026131 0.505315 7 1 0 0.188043 0.917049 1.511680 8 1 0 1.056451 2.003952 0.471311 9 6 0 -0.583373 1.027868 -0.503898 10 1 0 -1.054715 2.005893 -0.466823 11 1 0 -0.187627 0.921447 -1.510865 12 6 0 1.664725 -0.011519 0.287375 13 1 0 0.768968 -1.250552 -1.144128 14 1 0 -0.770874 -1.255043 1.143646 15 1 0 2.543820 0.134494 0.892550 16 1 0 -2.548891 0.147423 -0.882675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3205418 2.6299251 2.1331758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8072182148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687235436 A.U. after 10 cycles Convg = 0.7264D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108638 -0.000666488 0.000564219 2 1 0.000546268 0.000119918 0.000065805 3 6 0.001241836 -0.000913547 -0.002193795 4 6 -0.000935810 0.001714002 0.001900414 5 1 -0.000184888 -0.000178538 -0.000402488 6 6 0.000681692 0.000822682 -0.000720587 7 1 -0.000310230 0.000442617 0.000031409 8 1 -0.000229527 -0.000414442 0.000486931 9 6 -0.000328542 -0.001203900 0.000350210 10 1 0.000088912 0.000475320 -0.000419782 11 1 -0.000438162 0.000024493 0.000017121 12 6 -0.001118430 -0.000219693 -0.000934218 13 1 -0.000085071 0.000018170 0.001271044 14 1 -0.000103393 0.000144190 -0.000641387 15 1 -0.000231301 0.000221522 0.000271825 16 1 0.000298008 -0.000386307 0.000353280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193795 RMS 0.000744800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002384395 RMS 0.000381547 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 15 18 17 19 20 DE= -2.32D-04 DEPred=-2.01D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.2613D+00 4.7093D-01 Trust test= 1.16D+00 RLast= 1.57D-01 DXMaxT set to 7.50D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00474 0.01157 0.01246 0.01894 Eigenvalues --- 0.02020 0.02352 0.02987 0.03654 0.03994 Eigenvalues --- 0.04968 0.06259 0.06354 0.06834 0.09814 Eigenvalues --- 0.10165 0.10239 0.10357 0.10921 0.12270 Eigenvalues --- 0.12833 0.15419 0.15905 0.16066 0.19186 Eigenvalues --- 0.19861 0.27044 0.27519 0.33495 0.34167 Eigenvalues --- 0.37039 0.37217 0.37227 0.37230 0.37232 Eigenvalues --- 0.37253 0.37423 0.39083 0.42097 0.64768 Eigenvalues --- 0.67607 0.761791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.12635531D-05 EMin= 3.37921190D-03 Quartic linear search produced a step of 0.21204. Iteration 1 RMS(Cart)= 0.00864340 RMS(Int)= 0.00005990 Iteration 2 RMS(Cart)= 0.00007141 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00005 0.00014 -0.00028 -0.00014 2.02858 R2 2.48467 0.00171 0.00146 0.00139 0.00289 2.48756 R3 2.02540 0.00008 0.00021 0.00121 0.00144 2.02683 R4 5.55414 0.00037 -0.00583 0.02217 0.01634 5.57047 R5 2.49062 -0.00238 -0.00173 -0.00192 -0.00365 2.48697 R6 2.86058 0.00052 0.00094 0.00133 0.00226 2.86285 R7 2.03580 -0.00017 0.00003 -0.00026 -0.00023 2.03556 R8 2.02876 -0.00002 0.00009 -0.00026 -0.00017 2.02859 R9 5.54837 0.00047 -0.00580 0.02237 0.01656 5.56492 R10 2.02560 0.00011 0.00015 0.00105 0.00121 2.02681 R11 2.05430 -0.00002 -0.00018 0.00002 -0.00016 2.05414 R12 2.05288 0.00034 0.00061 0.00102 0.00162 2.05450 R13 2.91667 -0.00067 -0.00092 -0.00110 -0.00204 2.91463 R14 2.86050 0.00031 0.00053 0.00272 0.00327 2.86378 R15 2.05283 0.00036 0.00062 0.00110 0.00172 2.05455 R16 2.05444 -0.00009 -0.00018 -0.00024 -0.00042 2.05402 R17 2.03562 -0.00007 0.00006 -0.00026 -0.00019 2.03542 A1 2.11174 0.00034 0.00023 0.00455 0.00478 2.11653 A2 2.03529 -0.00034 -0.00167 -0.00105 -0.00272 2.03257 A3 2.25219 0.00003 0.00001 0.00404 0.00406 2.25625 A4 2.13589 0.00000 0.00143 -0.00346 -0.00203 2.13385 A5 1.28816 -0.00034 0.00204 -0.00764 -0.00561 1.28255 A6 1.21711 0.00035 -0.00156 0.00392 0.00235 1.21946 A7 2.21828 0.00010 0.00137 -0.00435 -0.00305 2.21523 A8 2.07406 -0.00011 -0.00059 0.00331 0.00275 2.07682 A9 1.99079 0.00000 -0.00078 0.00100 0.00025 1.99104 A10 2.11223 0.00003 -0.00029 0.00471 0.00446 2.11668 A11 1.28799 -0.00004 0.00265 -0.01074 -0.00815 1.27984 A12 2.13600 0.00026 0.00188 -0.00415 -0.00232 2.13368 A13 2.25005 -0.00008 -0.00061 0.00635 0.00578 2.25582 A14 2.03472 -0.00029 -0.00160 -0.00055 -0.00215 2.03257 A15 1.21976 0.00030 -0.00157 0.00383 0.00225 1.22201 A16 1.85223 -0.00002 -0.00028 -0.00062 -0.00089 1.85134 A17 1.90665 -0.00019 -0.00032 0.00041 0.00008 1.90673 A18 1.90150 0.00043 0.00107 0.00351 0.00458 1.90608 A19 1.88314 0.00036 0.00070 0.00017 0.00089 1.88403 A20 1.87800 -0.00029 -0.00202 -0.00377 -0.00576 1.87223 A21 2.03377 -0.00027 0.00073 0.00009 0.00077 2.03454 A22 2.03332 0.00000 0.00158 -0.00155 -0.00005 2.03327 A23 1.87751 -0.00030 -0.00227 -0.00183 -0.00407 1.87344 A24 1.90225 0.00025 0.00089 0.00221 0.00312 1.90537 A25 1.88282 0.00017 0.00026 0.00179 0.00210 1.88491 A26 1.90722 -0.00014 -0.00047 -0.00017 -0.00064 1.90658 A27 1.85218 0.00002 -0.00019 -0.00041 -0.00060 1.85158 A28 2.21747 -0.00021 0.00086 -0.00068 0.00017 2.21763 A29 2.07396 0.00028 0.00010 0.00158 0.00165 2.07561 A30 1.99175 -0.00008 -0.00090 -0.00090 -0.00183 1.98993 A31 1.89264 -0.00033 0.00062 -0.00185 -0.00126 1.89138 A32 1.88923 -0.00028 0.00065 -0.00167 -0.00105 1.88818 D1 3.12892 0.00017 -0.00427 0.00815 0.00389 3.13280 D2 -0.01206 0.00026 0.00176 0.00717 0.00894 -0.00312 D3 -0.03834 0.00021 -0.00459 0.01003 0.00545 -0.03289 D4 3.10387 0.00030 0.00144 0.00905 0.01051 3.11438 D5 -0.95156 0.00005 -0.00317 0.00917 0.00602 -0.94554 D6 2.19065 0.00014 0.00286 0.00819 0.01108 2.20173 D7 2.32688 0.00014 0.00193 0.00083 0.00278 2.32966 D8 -0.79010 0.00009 0.00221 -0.00106 0.00118 -0.78892 D9 0.15443 -0.00005 0.00232 -0.00521 -0.00288 0.15155 D10 -2.32605 0.00033 -0.00311 0.01284 0.00973 -2.31632 D11 1.91411 0.00015 -0.00495 0.01243 0.00748 1.92159 D12 -0.43438 0.00014 -0.00641 0.01386 0.00746 -0.42692 D13 3.13480 -0.00028 -0.00065 -0.01940 -0.02001 3.11480 D14 -0.94823 -0.00040 0.00002 -0.01733 -0.01725 -0.96548 D15 -0.03141 -0.00022 -0.00119 -0.01918 -0.02033 -0.05173 D16 0.00510 -0.00035 -0.00045 -0.01512 -0.01554 -0.01044 D17 2.20525 -0.00046 0.00021 -0.01304 -0.01278 2.19247 D18 3.12207 -0.00028 -0.00099 -0.01489 -0.01586 3.10621 D19 -0.19100 -0.00010 -0.00030 0.02448 0.02420 -0.16680 D20 -2.30598 -0.00009 0.00004 0.02461 0.02465 -2.28133 D21 1.97622 -0.00008 0.00099 0.02492 0.02591 2.00213 D22 2.93918 -0.00003 -0.00049 0.02038 0.01994 2.95912 D23 0.82420 -0.00002 -0.00015 0.02051 0.02039 0.84459 D24 -1.17678 -0.00001 0.00080 0.02083 0.02165 -1.15513 D25 1.91179 0.00029 -0.00484 0.01410 0.00926 1.92105 D26 -2.32806 0.00029 -0.00325 0.01256 0.00929 -2.31877 D27 -0.43493 0.00015 -0.00641 0.01391 0.00751 -0.42743 D28 -0.79287 -0.00007 0.00172 0.00309 0.00486 -0.78801 D29 2.32513 -0.00001 0.00122 0.00338 0.00465 2.32978 D30 0.15409 -0.00005 0.00232 -0.00517 -0.00284 0.15125 D31 -0.76655 -0.00005 -0.00780 -0.00053 -0.00834 -0.77489 D32 1.34562 -0.00031 -0.00949 -0.00258 -0.01206 1.33356 D33 -2.93122 -0.00026 -0.00981 -0.00219 -0.01198 -2.94320 D34 -2.77282 -0.00011 -0.00768 -0.00011 -0.00781 -2.78063 D35 -0.66065 -0.00037 -0.00937 -0.00216 -0.01153 -0.67219 D36 1.34569 -0.00033 -0.00969 -0.00177 -0.01145 1.33424 D37 1.39700 0.00017 -0.00609 0.00463 -0.00150 1.39550 D38 -2.77402 -0.00009 -0.00777 0.00257 -0.00522 -2.77924 D39 -0.76768 -0.00005 -0.00809 0.00296 -0.00514 -0.77282 D40 1.97827 0.00005 0.00610 -0.00887 -0.00277 1.97550 D41 -1.16391 -0.00004 0.00030 -0.00793 -0.00761 -1.17153 D42 -2.30400 0.00009 0.00527 -0.00979 -0.00453 -2.30853 D43 0.83700 0.00000 -0.00054 -0.00885 -0.00937 0.82763 D44 -0.18791 0.00015 0.00511 -0.01243 -0.00731 -0.19522 D45 2.95309 0.00007 -0.00070 -0.01149 -0.01215 2.94094 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.039911 0.001800 NO RMS Displacement 0.008655 0.001200 NO Predicted change in Energy=-5.316314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357456 -0.723192 0.831650 2 1 0 1.628334 -1.710577 1.154223 3 6 0 1.737532 2.402362 -0.594330 4 6 0 2.325994 1.627868 -1.480813 5 1 0 3.210102 1.946469 -1.999670 6 6 0 -0.316466 0.846452 -0.249120 7 1 0 -0.384481 0.823669 -1.333757 8 1 0 -1.335708 0.951785 0.114255 9 6 0 0.474389 2.097586 0.184556 10 1 0 -0.181362 2.959464 0.088619 11 1 0 0.716725 2.019637 1.241266 12 6 0 0.202050 -0.488625 0.246140 13 1 0 2.084648 0.048526 0.992942 14 1 0 1.967222 0.643028 -1.708224 15 1 0 -0.478131 -1.308796 0.088604 16 1 0 2.161618 3.369690 -0.382838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073479 0.000000 3 C 3.456438 4.470529 0.000000 4 C 3.437010 4.309915 1.316047 0.000000 5 H 4.309960 5.081635 2.085972 1.073483 0.000000 6 C 2.536506 3.505713 2.599795 3.018323 4.087926 7 H 3.180584 4.082141 2.746263 2.831084 3.824283 8 H 3.251667 4.117676 3.471466 4.050851 5.111014 9 C 3.025778 4.095602 1.514953 2.534271 3.503970 10 H 4.059805 5.120527 2.111620 3.243933 4.109639 11 H 2.846302 3.840977 2.134933 3.186368 4.089737 12 C 1.316361 2.086161 3.379630 3.460209 4.474564 13 H 1.072554 1.824467 2.860151 2.944831 3.718139 14 H 2.947767 3.721278 2.094939 1.072540 1.824458 15 H 2.065049 2.394612 4.375872 4.353181 5.344221 16 H 4.344346 5.334423 1.077174 2.065554 2.395626 6 7 8 9 10 6 C 0.000000 7 H 1.087006 0.000000 8 H 1.087194 1.737235 0.000000 9 C 1.542356 2.160046 2.143421 0.000000 10 H 2.144094 2.574107 2.316020 1.087220 0.000000 11 H 2.159884 3.045281 2.573508 1.086940 1.737363 12 C 1.515445 2.135933 2.111131 2.601240 3.472914 13 H 2.818644 3.480082 3.645107 2.728565 3.798178 14 H 2.717646 2.388172 3.784985 2.815476 3.634684 15 H 2.187530 2.565013 2.417917 3.538353 4.278565 16 H 3.539140 3.724123 4.280731 2.187905 2.424894 11 12 13 14 15 11 H 0.000000 12 C 2.747097 0.000000 13 H 2.412085 2.095332 0.000000 14 H 3.486873 2.866359 2.768306 0.000000 15 H 3.719513 1.077100 3.037759 3.608041 0.000000 16 H 2.558920 4.372884 3.595668 3.037947 5.392473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631747 -1.033156 -0.538849 2 1 0 2.462288 -1.707787 -0.625064 3 6 0 -1.662801 -0.016400 -0.295698 4 6 0 -1.630418 -1.029721 0.543416 5 1 0 -2.460592 -1.704074 0.635196 6 6 0 0.580254 1.024987 0.506270 7 1 0 0.181492 0.918146 1.511833 8 1 0 1.054470 2.002735 0.472812 9 6 0 -0.584322 1.026752 -0.504979 10 1 0 -1.063940 2.001573 -0.463291 11 1 0 -0.184979 0.930335 -1.511293 12 6 0 1.666049 -0.009393 0.287915 13 1 0 0.773255 -1.252433 -1.143233 14 1 0 -0.773419 -1.241140 1.152674 15 1 0 2.546738 0.146148 0.888197 16 1 0 -2.538366 0.128089 -0.906281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3221751 2.6241635 2.1333316 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7524997996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687284913 A.U. after 10 cycles Convg = 0.4313D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014367 0.000711164 -0.000199031 2 1 -0.000089805 -0.000012059 0.000145994 3 6 -0.000277685 0.000110564 -0.000325130 4 6 0.000073491 -0.000532764 0.000173216 5 1 0.000261436 -0.000145934 0.000279495 6 6 -0.000346895 0.000144015 0.000264998 7 1 -0.000104438 -0.000074988 0.000084291 8 1 0.000230676 0.000051028 0.000183198 9 6 0.000300232 -0.000385649 0.000679491 10 1 0.000137108 -0.000146996 -0.000354644 11 1 -0.000181246 0.000049441 0.000072487 12 6 0.000522050 -0.000057089 -0.000431730 13 1 -0.000320524 -0.000348440 0.000798226 14 1 -0.000280961 0.000738528 -0.001115029 15 1 0.000118256 -0.000036972 -0.000093892 16 1 -0.000056060 -0.000063848 -0.000161939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115029 RMS 0.000345733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000457303 RMS 0.000178401 Search for a local minimum. Step number 21 out of a maximum of 100 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 16 15 18 17 19 20 21 DE= -4.95D-05 DEPred=-5.32D-05 R= 9.31D-01 SS= 1.41D+00 RLast= 8.86D-02 DXNew= 1.2613D+00 2.6591D-01 Trust test= 9.31D-01 RLast= 8.86D-02 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00429 0.00498 0.00831 0.01250 0.01875 Eigenvalues --- 0.01926 0.02181 0.03009 0.03907 0.04005 Eigenvalues --- 0.04963 0.06290 0.06355 0.06969 0.09116 Eigenvalues --- 0.10241 0.10333 0.10801 0.11078 0.12311 Eigenvalues --- 0.12880 0.15539 0.15960 0.16062 0.19175 Eigenvalues --- 0.20010 0.27288 0.27540 0.33322 0.34224 Eigenvalues --- 0.37042 0.37218 0.37230 0.37231 0.37241 Eigenvalues --- 0.37294 0.37571 0.39211 0.42426 0.65738 Eigenvalues --- 0.67039 0.760311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.15659395D-05. DIIS coeffs: 0.93751 0.06249 Iteration 1 RMS(Cart)= 0.01177357 RMS(Int)= 0.00010810 Iteration 2 RMS(Cart)= 0.00012583 RMS(Int)= 0.00003975 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02858 0.00003 0.00001 -0.00029 -0.00028 2.02830 R2 2.48756 -0.00045 -0.00018 0.00274 0.00254 2.49010 R3 2.02683 -0.00046 -0.00009 0.00079 0.00070 2.02753 R4 5.57047 0.00039 -0.00102 0.03238 0.03136 5.60184 R5 2.48697 -0.00004 0.00023 -0.00333 -0.00305 2.48392 R6 2.86285 0.00006 -0.00014 0.00317 0.00306 2.86590 R7 2.03556 -0.00011 0.00001 -0.00056 -0.00054 2.03502 R8 2.02859 0.00004 0.00001 -0.00036 -0.00035 2.02824 R9 5.56492 0.00019 -0.00103 0.03245 0.03141 5.59634 R10 2.02681 -0.00041 -0.00008 0.00069 0.00063 2.02744 R11 2.05414 -0.00008 0.00001 -0.00020 -0.00019 2.05396 R12 2.05450 -0.00015 -0.00010 0.00102 0.00092 2.05542 R13 2.91463 -0.00027 0.00013 -0.00210 -0.00199 2.91264 R14 2.86378 -0.00030 -0.00020 0.00105 0.00081 2.86458 R15 2.05455 -0.00017 -0.00011 0.00104 0.00093 2.05548 R16 2.05402 0.00003 0.00003 -0.00010 -0.00007 2.05395 R17 2.03542 -0.00003 0.00001 -0.00024 -0.00023 2.03520 A1 2.11653 -0.00017 -0.00030 0.00599 0.00575 2.12227 A2 2.03257 -0.00011 0.00017 -0.00033 -0.00017 2.03240 A3 2.25625 -0.00003 -0.00025 0.00792 0.00773 2.26397 A4 2.13385 0.00028 0.00013 -0.00559 -0.00551 2.12834 A5 1.28255 -0.00001 0.00035 -0.01415 -0.01388 1.26867 A6 1.21946 0.00036 -0.00015 0.00754 0.00737 1.22682 A7 2.21523 0.00015 0.00019 -0.00013 0.00003 2.21526 A8 2.07682 -0.00015 -0.00017 0.00097 0.00078 2.07759 A9 1.99104 0.00001 -0.00002 -0.00067 -0.00071 1.99033 A10 2.11668 0.00002 -0.00028 0.00441 0.00413 2.12082 A11 1.27984 -0.00027 0.00051 -0.00911 -0.00861 1.27123 A12 2.13368 0.00008 0.00014 -0.00379 -0.00366 2.13002 A13 2.25582 -0.00013 -0.00036 0.00402 0.00367 2.25949 A14 2.03257 -0.00010 0.00013 -0.00051 -0.00038 2.03219 A15 1.22201 0.00046 -0.00014 0.00751 0.00735 1.22936 A16 1.85134 0.00002 0.00006 -0.00031 -0.00027 1.85107 A17 1.90673 0.00009 -0.00001 0.00117 0.00118 1.90791 A18 1.90608 -0.00002 -0.00029 0.00335 0.00307 1.90915 A19 1.88403 0.00001 -0.00006 0.00106 0.00104 1.88508 A20 1.87223 0.00011 0.00036 -0.00265 -0.00224 1.86999 A21 2.03454 -0.00019 -0.00005 -0.00257 -0.00271 2.03183 A22 2.03327 -0.00009 0.00000 0.00144 0.00137 2.03463 A23 1.87344 -0.00009 0.00025 -0.00504 -0.00474 1.86870 A24 1.90537 0.00016 -0.00020 0.00369 0.00349 1.90886 A25 1.88491 -0.00003 -0.00013 -0.00100 -0.00113 1.88379 A26 1.90658 0.00000 0.00004 0.00090 0.00096 1.90754 A27 1.85158 0.00006 0.00004 -0.00033 -0.00029 1.85129 A28 2.21763 -0.00002 -0.00001 -0.00498 -0.00514 2.21250 A29 2.07561 -0.00005 -0.00010 0.00421 0.00413 2.07974 A30 1.98993 0.00007 0.00011 0.00071 0.00085 1.99078 A31 1.89138 -0.00032 0.00008 -0.00452 -0.00447 1.88691 A32 1.88818 -0.00046 0.00007 -0.00443 -0.00441 1.88377 D1 3.13280 -0.00021 -0.00024 -0.02341 -0.02358 3.10923 D2 -0.00312 -0.00007 -0.00056 -0.00781 -0.00832 -0.01144 D3 -0.03289 0.00002 -0.00034 -0.01990 -0.02019 -0.05307 D4 3.11438 0.00016 -0.00066 -0.00430 -0.00493 3.10944 D5 -0.94554 -0.00026 -0.00038 -0.02123 -0.02151 -0.96705 D6 2.20173 -0.00012 -0.00069 -0.00563 -0.00626 2.19547 D7 2.32966 0.00003 -0.00017 0.00386 0.00376 2.33342 D8 -0.78892 -0.00018 -0.00007 0.00042 0.00045 -0.78848 D9 0.15155 -0.00007 0.00018 -0.00771 -0.00753 0.14402 D10 -2.31632 0.00000 -0.00061 0.01622 0.01556 -2.30076 D11 1.92159 0.00023 -0.00047 0.01864 0.01817 1.93976 D12 -0.42692 0.00013 -0.00047 0.02046 0.02002 -0.40690 D13 3.11480 0.00030 0.00125 0.01234 0.01362 3.12842 D14 -0.96548 0.00001 0.00108 0.01252 0.01363 -0.95185 D15 -0.05173 0.00033 0.00127 0.01744 0.01873 -0.03301 D16 -0.01044 0.00023 0.00097 -0.00102 -0.00005 -0.01049 D17 2.19247 -0.00006 0.00080 -0.00085 -0.00004 2.19243 D18 3.10621 0.00026 0.00099 0.00408 0.00506 3.11127 D19 -0.16680 -0.00008 -0.00151 -0.01785 -0.01938 -0.18618 D20 -2.28133 0.00009 -0.00154 -0.01362 -0.01518 -2.29651 D21 2.00213 -0.00002 -0.00162 -0.01244 -0.01408 1.98805 D22 2.95912 -0.00001 -0.00125 -0.00504 -0.00628 2.95284 D23 0.84459 0.00016 -0.00127 -0.00080 -0.00208 0.84251 D24 -1.15513 0.00006 -0.00135 0.00038 -0.00098 -1.15611 D25 1.92105 0.00008 -0.00058 0.01698 0.01641 1.93746 D26 -2.31877 -0.00011 -0.00058 0.01605 0.01547 -2.30330 D27 -0.42743 0.00011 -0.00047 0.02050 0.02005 -0.40737 D28 -0.78801 -0.00009 -0.00030 -0.00541 -0.00566 -0.79367 D29 2.32978 -0.00006 -0.00029 -0.00047 -0.00073 2.32905 D30 0.15125 -0.00009 0.00018 -0.00768 -0.00750 0.14375 D31 -0.77489 0.00011 0.00052 0.00190 0.00240 -0.77249 D32 1.33356 -0.00009 0.00075 -0.00449 -0.00373 1.32982 D33 -2.94320 -0.00004 0.00075 -0.00495 -0.00418 -2.94739 D34 -2.78063 0.00003 0.00049 0.00109 0.00154 -2.77909 D35 -0.67219 -0.00016 0.00072 -0.00530 -0.00459 -0.67678 D36 1.33424 -0.00011 0.00072 -0.00576 -0.00504 1.32919 D37 1.39550 0.00001 0.00009 0.00546 0.00548 1.40098 D38 -2.77924 -0.00019 0.00033 -0.00093 -0.00066 -2.77990 D39 -0.77282 -0.00014 0.00032 -0.00139 -0.00111 -0.77392 D40 1.97550 0.00016 0.00017 0.03448 0.03462 2.01011 D41 -1.17153 0.00003 0.00048 0.01955 0.02004 -1.15149 D42 -2.30853 0.00024 0.00028 0.03440 0.03466 -2.27387 D43 0.82763 0.00011 0.00059 0.01946 0.02008 0.84771 D44 -0.19522 0.00021 0.00046 0.03203 0.03250 -0.16272 D45 2.94094 0.00008 0.00076 0.01709 0.01793 2.95887 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.051808 0.001800 NO RMS Displacement 0.011811 0.001200 NO Predicted change in Energy=-4.337539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351313 -0.719978 0.841488 2 1 0 1.625297 -1.702108 1.176743 3 6 0 1.737360 2.403187 -0.601964 4 6 0 2.326927 1.630385 -1.486796 5 1 0 3.211936 1.945589 -2.005809 6 6 0 -0.316494 0.845930 -0.250194 7 1 0 -0.394823 0.831730 -1.334182 8 1 0 -1.332727 0.948981 0.123570 9 6 0 0.480516 2.090586 0.187093 10 1 0 -0.174093 2.954935 0.100453 11 1 0 0.728830 2.005732 1.241844 12 6 0 0.204153 -0.492768 0.234246 13 1 0 2.068335 0.060038 1.010672 14 1 0 1.963025 0.647587 -1.716447 15 1 0 -0.469830 -1.314769 0.061188 16 1 0 2.160196 3.370289 -0.388404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073332 0.000000 3 C 3.462187 4.475466 0.000000 4 C 3.449192 4.323451 1.314435 0.000000 5 H 4.321372 5.094286 2.086756 1.073298 0.000000 6 C 2.534841 3.507022 2.601366 3.021958 4.091608 7 H 3.192229 4.099508 2.748058 2.840609 3.834119 8 H 3.241127 4.109422 3.473694 4.055941 5.116780 9 C 3.014264 4.083437 1.516571 2.534348 3.505781 10 H 4.047343 5.107275 2.109851 3.244826 4.113431 11 H 2.824405 3.815228 2.138862 3.184380 4.088604 12 C 1.317704 2.090563 3.381793 3.460626 4.473275 13 H 1.072925 1.824560 2.863649 2.961453 3.736614 14 H 2.964364 3.742415 2.091680 1.072873 1.824368 15 H 2.068624 2.405005 4.374317 4.346497 5.334586 16 H 4.347092 5.335261 1.076887 2.064348 2.398318 6 7 8 9 10 6 C 0.000000 7 H 1.086907 0.000000 8 H 1.087680 1.737369 0.000000 9 C 1.541303 2.159911 2.143630 0.000000 10 H 2.142693 2.571945 2.316640 1.087713 0.000000 11 H 2.159634 3.045781 2.572407 1.086904 1.737536 12 C 1.515872 2.138465 2.110187 2.598522 3.470969 13 H 2.809772 3.487262 3.625520 2.706026 3.773250 14 H 2.717618 2.395721 3.786619 2.811324 3.632115 15 H 2.188399 2.561278 2.423437 3.537718 4.280114 16 H 3.539136 3.723828 4.280813 2.188644 2.420828 11 12 13 14 15 11 H 0.000000 12 C 2.744638 0.000000 13 H 2.373486 2.093707 0.000000 14 H 3.481276 2.863432 2.791681 0.000000 15 H 3.722426 1.076981 3.038732 3.595777 0.000000 16 H 2.562915 4.374587 3.594943 3.035734 5.391562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634520 -1.028430 0.544345 2 1 0 -2.463228 -1.703443 0.642540 3 6 0 1.665647 -0.012079 0.294010 4 6 0 1.638745 -1.025082 -0.543153 5 1 0 2.468463 -1.699798 -0.634238 6 6 0 -0.582050 1.024059 -0.506852 7 1 0 -0.178323 0.931732 -1.511763 8 1 0 -1.063719 1.998351 -0.464458 9 6 0 0.576078 1.020442 0.510172 10 1 0 1.051978 1.998033 0.479282 11 1 0 0.172431 0.913873 1.513702 12 6 0 -1.663335 -0.018260 -0.301272 13 1 0 -0.777372 -1.231806 1.156802 14 1 0 0.784091 -1.233363 -1.157353 15 1 0 -2.535714 0.126863 -0.915913 16 1 0 2.538001 0.135661 0.907897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3332016 2.6146585 2.1351466 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7383920863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687305510 A.U. after 12 cycles Convg = 0.8950D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001273558 0.001554383 -0.001142712 2 1 -0.000165295 -0.000287152 -0.000653574 3 6 -0.000563567 0.000378643 0.002651288 4 6 -0.000132399 -0.002299647 -0.001570645 5 1 0.000126781 0.000235274 0.000135646 6 6 -0.000197372 -0.000622997 -0.000187940 7 1 0.000018760 -0.000100334 0.000066003 8 1 0.000475154 0.000109029 0.000105381 9 6 -0.000304097 0.001542893 -0.000684311 10 1 0.000033791 -0.000459086 -0.000013957 11 1 0.000180740 0.000160059 -0.000186543 12 6 0.001705388 -0.000102465 0.001128552 13 1 -0.000362064 -0.000714514 0.001191774 14 1 0.000274220 0.000620809 -0.000891319 15 1 0.000223241 -0.000180866 0.000155372 16 1 -0.000039723 0.000165971 -0.000103015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651288 RMS 0.000827421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002254284 RMS 0.000409399 Search for a local minimum. Step number 22 out of a maximum of 100 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 16 15 18 17 19 20 21 22 DE= -2.06D-05 DEPred=-4.34D-05 R= 4.75D-01 Trust test= 4.75D-01 RLast= 1.12D-01 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00418 0.00527 0.00739 0.01255 0.01912 Eigenvalues --- 0.02009 0.02179 0.03097 0.03997 0.04196 Eigenvalues --- 0.04977 0.06358 0.06387 0.07029 0.08918 Eigenvalues --- 0.10228 0.10304 0.10864 0.11720 0.12446 Eigenvalues --- 0.12958 0.15589 0.15995 0.16118 0.19154 Eigenvalues --- 0.20055 0.27314 0.27804 0.33680 0.34320 Eigenvalues --- 0.37040 0.37219 0.37230 0.37231 0.37250 Eigenvalues --- 0.37283 0.37635 0.39230 0.42476 0.66213 Eigenvalues --- 0.75648 0.809871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.27376812D-05. DIIS coeffs: 0.65869 0.44855 -0.10724 Iteration 1 RMS(Cart)= 0.00467771 RMS(Int)= 0.00001838 Iteration 2 RMS(Cart)= 0.00001861 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02830 0.00002 0.00008 -0.00007 0.00001 2.02831 R2 2.49010 -0.00225 -0.00056 -0.00091 -0.00145 2.48865 R3 2.02753 -0.00065 -0.00009 -0.00031 -0.00039 2.02714 R4 5.60184 0.00005 -0.00895 0.01409 0.00514 5.60697 R5 2.48392 0.00197 0.00065 0.00035 0.00098 2.48491 R6 2.86590 -0.00080 -0.00080 0.00019 -0.00063 2.86528 R7 2.03502 0.00011 0.00016 -0.00011 0.00005 2.03507 R8 2.02824 0.00011 0.00010 -0.00005 0.00005 2.02829 R9 5.59634 0.00035 -0.00895 0.01414 0.00519 5.60153 R10 2.02744 -0.00077 -0.00009 -0.00029 -0.00038 2.02706 R11 2.05396 -0.00007 0.00005 -0.00027 -0.00023 2.05373 R12 2.05542 -0.00040 -0.00014 -0.00017 -0.00031 2.05510 R13 2.91264 0.00032 0.00046 0.00125 0.00172 2.91436 R14 2.86458 0.00004 0.00008 0.00041 0.00050 2.86508 R15 2.05548 -0.00038 -0.00013 -0.00017 -0.00031 2.05517 R16 2.05395 -0.00015 -0.00002 -0.00025 -0.00027 2.05368 R17 2.03520 -0.00003 0.00006 -0.00007 -0.00001 2.03518 A1 2.12227 -0.00038 -0.00145 0.00073 -0.00074 2.12153 A2 2.03240 -0.00002 -0.00023 0.00049 0.00027 2.03267 A3 2.26397 -0.00035 -0.00220 0.00009 -0.00213 2.26185 A4 2.12834 0.00041 0.00166 -0.00119 0.00049 2.12883 A5 1.26867 -0.00001 0.00414 -0.00535 -0.00118 1.26749 A6 1.22682 0.00056 -0.00226 0.00641 0.00415 1.23098 A7 2.21526 -0.00015 -0.00034 -0.00080 -0.00115 2.21411 A8 2.07759 0.00007 0.00003 0.00038 0.00042 2.07802 A9 1.99033 0.00009 0.00027 0.00042 0.00070 1.99103 A10 2.12082 -0.00025 -0.00093 0.00101 0.00009 2.12090 A11 1.27123 -0.00004 0.00206 -0.00564 -0.00359 1.26764 A12 2.13002 0.00031 0.00100 -0.00154 -0.00054 2.12948 A13 2.25949 -0.00002 -0.00063 0.00038 -0.00025 2.25924 A14 2.03219 -0.00005 -0.00010 0.00057 0.00047 2.03265 A15 1.22936 0.00043 -0.00227 0.00639 0.00413 1.23349 A16 1.85107 0.00011 0.00000 0.00031 0.00031 1.85138 A17 1.90791 0.00010 -0.00039 0.00010 -0.00030 1.90761 A18 1.90915 -0.00017 -0.00056 -0.00051 -0.00107 1.90808 A19 1.88508 -0.00026 -0.00026 -0.00057 -0.00085 1.88423 A20 1.86999 0.00010 0.00015 0.00018 0.00031 1.87031 A21 2.03183 0.00012 0.00101 0.00049 0.00153 2.03336 A22 2.03463 -0.00031 -0.00047 0.00008 -0.00040 2.03423 A23 1.86870 0.00035 0.00118 0.00031 0.00149 1.87019 A24 1.90886 -0.00018 -0.00085 -0.00039 -0.00124 1.90762 A25 1.88379 0.00010 0.00061 -0.00034 0.00027 1.88406 A26 1.90754 0.00009 -0.00040 0.00013 -0.00027 1.90727 A27 1.85129 -0.00001 0.00004 0.00024 0.00028 1.85156 A28 2.21250 0.00036 0.00177 -0.00063 0.00119 2.21369 A29 2.07974 -0.00051 -0.00123 0.00017 -0.00108 2.07866 A30 1.99078 0.00015 -0.00049 0.00048 -0.00002 1.99075 A31 1.88691 -0.00060 0.00139 -0.00468 -0.00328 1.88363 A32 1.88377 -0.00039 0.00139 -0.00465 -0.00325 1.88052 D1 3.10923 0.00022 0.00846 -0.00026 0.00819 3.11742 D2 -0.01144 0.00017 0.00380 -0.00209 0.00170 -0.00974 D3 -0.05307 0.00023 0.00747 0.00199 0.00946 -0.04362 D4 3.10944 0.00018 0.00281 0.00016 0.00297 3.11241 D5 -0.96705 -0.00023 0.00799 -0.00296 0.00500 -0.96204 D6 2.19547 -0.00028 0.00332 -0.00480 -0.00148 2.19399 D7 2.33342 -0.00025 -0.00098 -0.00226 -0.00326 2.33016 D8 -0.78848 -0.00026 -0.00003 -0.00440 -0.00446 -0.79293 D9 0.14402 -0.00006 0.00226 -0.00460 -0.00234 0.14168 D10 -2.30076 -0.00048 -0.00427 0.00701 0.00277 -2.29799 D11 1.93976 0.00005 -0.00540 0.01019 0.00479 1.94455 D12 -0.40690 -0.00005 -0.00603 0.01250 0.00646 -0.40044 D13 3.12842 -0.00002 -0.00679 -0.00224 -0.00904 3.11938 D14 -0.95185 -0.00008 -0.00650 -0.00474 -0.01124 -0.96309 D15 -0.03301 0.00024 -0.00857 0.00018 -0.00840 -0.04140 D16 -0.01049 0.00020 -0.00165 -0.00068 -0.00233 -0.01282 D17 2.19243 0.00014 -0.00136 -0.00318 -0.00453 2.18789 D18 3.11127 0.00046 -0.00343 0.00174 -0.00169 3.10958 D19 -0.18618 0.00054 0.00921 0.00789 0.01710 -0.16908 D20 -2.29651 0.00035 0.00782 0.00803 0.01586 -2.28065 D21 1.98805 0.00027 0.00759 0.00778 0.01537 2.00342 D22 2.95284 0.00033 0.00428 0.00639 0.01068 2.96352 D23 0.84251 0.00014 0.00290 0.00654 0.00944 0.85195 D24 -1.15611 0.00006 0.00266 0.00629 0.00895 -1.14716 D25 1.93746 0.00009 -0.00461 0.01002 0.00540 1.94286 D26 -2.30330 -0.00027 -0.00428 0.00703 0.00274 -2.30056 D27 -0.40737 -0.00002 -0.00604 0.01252 0.00647 -0.40090 D28 -0.79367 -0.00014 0.00245 -0.00422 -0.00177 -0.79544 D29 2.32905 0.00010 0.00075 -0.00191 -0.00116 2.32789 D30 0.14375 -0.00003 0.00225 -0.00458 -0.00233 0.14142 D31 -0.77249 -0.00027 -0.00171 -0.00269 -0.00440 -0.77689 D32 1.32982 0.00005 -0.00002 -0.00249 -0.00251 1.32731 D33 -2.94739 0.00014 0.00014 -0.00232 -0.00218 -2.94957 D34 -2.77909 -0.00031 -0.00136 -0.00280 -0.00415 -2.78324 D35 -0.67678 0.00002 0.00033 -0.00260 -0.00226 -0.67904 D36 1.32919 0.00010 0.00049 -0.00243 -0.00193 1.32726 D37 1.40098 -0.00032 -0.00203 -0.00292 -0.00493 1.39605 D38 -2.77990 0.00001 -0.00034 -0.00272 -0.00304 -2.78294 D39 -0.77392 0.00009 -0.00017 -0.00255 -0.00271 -0.77664 D40 2.01011 -0.00002 -0.01211 0.00513 -0.00697 2.00314 D41 -1.15149 0.00002 -0.00766 0.00688 -0.00078 -1.15226 D42 -2.27387 0.00007 -0.01232 0.00533 -0.00698 -2.28085 D43 0.84771 0.00011 -0.00786 0.00708 -0.00078 0.84693 D44 -0.16272 -0.00011 -0.01188 0.00505 -0.00683 -0.16955 D45 2.95887 -0.00007 -0.00742 0.00680 -0.00064 2.95823 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.017795 0.001800 NO RMS Displacement 0.004680 0.001200 NO Predicted change in Energy=-2.586298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352952 -0.720628 0.841188 2 1 0 1.627981 -1.703997 1.171934 3 6 0 1.740109 2.401821 -0.597138 4 6 0 2.324201 1.630471 -1.487624 5 1 0 3.208571 1.944744 -2.008348 6 6 0 -0.315421 0.845403 -0.250196 7 1 0 -0.390770 0.828374 -1.334234 8 1 0 -1.332464 0.948760 0.120784 9 6 0 0.478941 2.093271 0.185955 10 1 0 -0.175709 2.956720 0.092924 11 1 0 0.722605 2.012503 1.241962 12 6 0 0.204902 -0.492481 0.237653 13 1 0 2.069240 0.059221 1.012906 14 1 0 1.955387 0.650423 -1.720232 15 1 0 -0.468554 -1.314980 0.064955 16 1 0 2.167951 3.365722 -0.378987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073336 0.000000 3 C 3.459532 4.472129 0.000000 4 C 3.448819 4.321649 1.314956 0.000000 5 H 4.320576 5.091735 2.087298 1.073327 0.000000 6 C 2.535160 3.506951 2.601540 3.019133 4.088785 7 H 3.189425 4.095014 2.749490 2.835129 3.828311 8 H 3.243038 4.111724 3.473832 4.052519 5.113334 9 C 3.018485 4.087994 1.516240 2.533779 3.505411 10 H 4.052109 5.112714 2.110558 3.241391 4.110083 11 H 2.833365 3.825831 2.137562 3.187742 4.092570 12 C 1.316937 2.089451 3.380935 3.460482 4.472875 13 H 1.072716 1.824538 2.861529 2.964201 3.739151 14 H 2.967083 3.743677 2.091669 1.072672 1.824485 15 H 2.067287 2.402540 4.373919 4.345764 5.333444 16 H 4.341809 5.329069 1.076914 2.065087 2.399350 6 7 8 9 10 6 C 0.000000 7 H 1.086787 0.000000 8 H 1.087514 1.737342 0.000000 9 C 1.542211 2.160402 2.143675 0.000000 10 H 2.143574 2.571553 2.317491 1.087550 0.000000 11 H 2.160129 3.046072 2.571361 1.086760 1.737470 12 C 1.516135 2.137829 2.110528 2.600747 3.473154 13 H 2.810715 3.486017 3.627500 2.711137 3.779109 14 H 2.712120 2.384349 3.779989 2.809850 3.626033 15 H 2.188612 2.560809 2.423628 3.539571 4.281817 16 H 3.540584 3.727960 4.283035 2.188846 2.425433 11 12 13 14 15 11 H 0.000000 12 C 2.748017 0.000000 13 H 2.383528 2.093120 0.000000 14 H 3.485629 2.864218 2.798666 0.000000 15 H 3.725097 1.076973 3.037670 3.595162 0.000000 16 H 2.558848 4.372590 3.588880 3.035946 5.390474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635248 -1.028195 -0.544045 2 1 0 2.463462 -1.704379 -0.638311 3 6 0 -1.663820 -0.016301 -0.297916 4 6 0 -1.636914 -1.024710 0.545587 5 1 0 -2.465514 -1.700556 0.638772 6 6 0 0.580786 1.023584 0.507312 7 1 0 0.178401 0.926761 1.512208 8 1 0 1.060240 1.998895 0.467582 9 6 0 -0.579509 1.022378 -0.508625 10 1 0 -1.058428 1.998097 -0.471571 11 1 0 -0.176825 0.922530 -1.513077 12 6 0 1.664130 -0.016295 0.298302 13 1 0 0.779726 -1.231631 -1.158385 14 1 0 -0.783406 -1.226875 1.163064 15 1 0 2.536769 0.129162 0.912479 16 1 0 -2.533952 0.125228 -0.916449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3298061 2.6150695 2.1356451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7306669274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687343971 A.U. after 14 cycles Convg = 0.7962D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634916 0.001433562 -0.000497273 2 1 -0.000179464 -0.000227807 -0.000428306 3 6 -0.000578744 0.000234819 0.001540037 4 6 -0.000281797 -0.001689394 -0.001014310 5 1 0.000257099 0.000105194 0.000349204 6 6 -0.000184687 -0.000292062 0.000251743 7 1 -0.000040131 -0.000092841 -0.000000119 8 1 0.000357618 0.000126190 0.000086098 9 6 -0.000017097 0.000600616 -0.000286627 10 1 0.000050743 -0.000353255 -0.000118933 11 1 0.000040454 0.000101878 0.000003106 12 6 0.001119026 0.000104267 0.000245627 13 1 -0.000160547 -0.000644018 0.001005852 14 1 0.000204002 0.000559953 -0.001066478 15 1 0.000119470 -0.000116981 0.000066021 16 1 -0.000071028 0.000149878 -0.000135642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689394 RMS 0.000562429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001287065 RMS 0.000287305 Search for a local minimum. Step number 23 out of a maximum of 100 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 16 15 18 17 19 20 21 22 23 DE= -3.85D-05 DEPred=-2.59D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.2613D+00 1.3929D-01 Trust test= 1.49D+00 RLast= 4.64D-02 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00292 0.00457 0.00816 0.01283 0.01915 Eigenvalues --- 0.02018 0.02178 0.03148 0.03872 0.04304 Eigenvalues --- 0.04987 0.05462 0.06362 0.06422 0.08836 Eigenvalues --- 0.10231 0.10315 0.10539 0.10983 0.12296 Eigenvalues --- 0.12963 0.15712 0.15932 0.16092 0.19190 Eigenvalues --- 0.20070 0.27628 0.27903 0.34217 0.34365 Eigenvalues --- 0.37042 0.37216 0.37229 0.37231 0.37252 Eigenvalues --- 0.37271 0.37897 0.39009 0.41814 0.64654 Eigenvalues --- 0.67250 0.759831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-2.07324797D-05. DIIS coeffs: 3.28865 -1.72119 -0.60246 0.03501 Iteration 1 RMS(Cart)= 0.01694231 RMS(Int)= 0.00025353 Iteration 2 RMS(Cart)= 0.00028027 RMS(Int)= 0.00012649 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02831 0.00003 -0.00014 0.00031 0.00017 2.02848 R2 2.48865 -0.00129 -0.00198 -0.00012 -0.00199 2.48666 R3 2.02714 -0.00059 -0.00056 -0.00026 -0.00078 2.02636 R4 5.60697 0.00017 0.02899 0.03390 0.06289 5.66986 R5 2.48491 0.00128 0.00065 0.00022 0.00096 2.48587 R6 2.86528 -0.00051 0.00022 -0.00030 -0.00010 2.86517 R7 2.03507 0.00008 -0.00018 0.00024 0.00006 2.03513 R8 2.02829 0.00007 -0.00007 0.00025 0.00018 2.02847 R9 5.60153 0.00023 0.02913 0.03403 0.06313 5.66466 R10 2.02706 -0.00063 -0.00056 -0.00023 -0.00072 2.02633 R11 2.05373 0.00000 -0.00062 -0.00014 -0.00077 2.05296 R12 2.05510 -0.00029 -0.00025 0.00010 -0.00016 2.05495 R13 2.91436 -0.00012 0.00287 -0.00135 0.00139 2.91575 R14 2.86508 -0.00025 0.00148 -0.00058 0.00090 2.86598 R15 2.05517 -0.00030 -0.00024 0.00007 -0.00016 2.05501 R16 2.05368 0.00000 -0.00065 -0.00015 -0.00080 2.05288 R17 2.03518 0.00000 -0.00015 0.00011 -0.00005 2.03514 A1 2.12153 -0.00032 0.00140 -0.00132 -0.00001 2.12152 A2 2.03267 -0.00005 0.00061 -0.00213 -0.00142 2.03125 A3 2.26185 -0.00029 -0.00063 -0.00431 -0.00501 2.25684 A4 2.12883 0.00037 -0.00194 0.00343 0.00148 2.13032 A5 1.26749 -0.00003 -0.01039 -0.01203 -0.02246 1.24503 A6 1.23098 0.00054 0.01361 0.01751 0.03099 1.26197 A7 2.21411 -0.00001 -0.00251 0.00062 -0.00209 2.21202 A8 2.07802 -0.00001 0.00131 -0.00034 0.00103 2.07904 A9 1.99103 0.00002 0.00119 -0.00031 0.00094 1.99197 A10 2.12090 -0.00016 0.00238 -0.00148 0.00086 2.12177 A11 1.26764 -0.00017 -0.01282 -0.01260 -0.02553 1.24211 A12 2.12948 0.00023 -0.00324 0.00357 0.00030 2.12978 A13 2.25924 -0.00015 0.00131 -0.00444 -0.00320 2.25605 A14 2.03265 -0.00007 0.00093 -0.00213 -0.00114 2.03152 A15 1.23349 0.00051 0.01355 0.01746 0.03088 1.26437 A16 1.85138 0.00005 0.00058 0.00058 0.00114 1.85251 A17 1.90761 0.00011 -0.00002 0.00035 0.00035 1.90796 A18 1.90808 -0.00010 -0.00087 0.00051 -0.00035 1.90773 A19 1.88423 -0.00016 -0.00137 0.00050 -0.00075 1.88348 A20 1.87031 0.00015 -0.00035 0.00021 0.00000 1.87030 A21 2.03336 -0.00003 0.00192 -0.00194 -0.00025 2.03311 A22 2.03423 -0.00020 -0.00014 -0.00133 -0.00185 2.03238 A23 1.87019 0.00019 0.00087 0.00013 0.00118 1.87137 A24 1.90762 -0.00004 -0.00097 0.00041 -0.00051 1.90710 A25 1.88406 0.00000 -0.00008 0.00024 0.00029 1.88435 A26 1.90727 0.00006 -0.00005 0.00012 0.00015 1.90741 A27 1.85156 0.00001 0.00048 0.00062 0.00106 1.85262 A28 2.21369 0.00022 -0.00019 0.00052 0.00029 2.21398 A29 2.07866 -0.00029 -0.00019 -0.00033 -0.00052 2.07814 A30 1.99075 0.00007 0.00049 -0.00024 0.00025 1.99101 A31 1.88363 -0.00055 -0.01001 -0.01579 -0.02597 1.85766 A32 1.88052 -0.00050 -0.00991 -0.01569 -0.02580 1.85472 D1 3.11742 0.00006 0.00522 -0.00216 0.00322 3.12064 D2 -0.00974 0.00011 -0.00115 0.00282 0.00173 -0.00801 D3 -0.04362 0.00013 0.01000 -0.00336 0.00679 -0.03683 D4 3.11241 0.00019 0.00363 0.00162 0.00530 3.11771 D5 -0.96204 -0.00031 -0.00096 -0.01371 -0.01440 -0.97644 D6 2.19399 -0.00026 -0.00733 -0.00874 -0.01589 2.17810 D7 2.33016 -0.00016 -0.00542 -0.00356 -0.00870 2.32146 D8 -0.79293 -0.00023 -0.00998 -0.00243 -0.01210 -0.80503 D9 0.14168 -0.00004 -0.00952 -0.00520 -0.01466 0.12703 D10 -2.29799 -0.00041 0.01482 0.00193 0.01690 -2.28109 D11 1.94455 0.00005 0.02102 0.01319 0.03416 1.97871 D12 -0.40044 -0.00004 0.02588 0.01276 0.03877 -0.36168 D13 3.11938 0.00018 -0.01225 -0.00092 -0.01301 3.10637 D14 -0.96309 -0.00010 -0.01739 -0.01291 -0.03003 -0.99312 D15 -0.04140 0.00028 -0.00788 -0.00333 -0.01109 -0.05249 D16 -0.01282 0.00028 -0.00482 0.00246 -0.00230 -0.01512 D17 2.18789 0.00001 -0.00995 -0.00953 -0.01933 2.16857 D18 3.10958 0.00038 -0.00044 0.00005 -0.00039 3.10920 D19 -0.16908 0.00025 0.02729 0.01517 0.04250 -0.12658 D20 -2.28065 0.00023 0.02683 0.01565 0.04245 -2.23820 D21 2.00342 0.00014 0.02629 0.01465 0.04085 2.04427 D22 2.96352 0.00015 0.02018 0.01194 0.03226 2.99578 D23 0.85195 0.00014 0.01971 0.01241 0.03220 0.88416 D24 -1.14716 0.00004 0.01917 0.01142 0.03060 -1.11656 D25 1.94286 0.00001 0.02135 0.01391 0.03514 1.97800 D26 -2.30056 -0.00034 0.01473 0.00208 0.01689 -2.28367 D27 -0.40090 -0.00003 0.02593 0.01280 0.03884 -0.36206 D28 -0.79544 -0.00010 -0.00743 -0.00137 -0.00844 -0.80388 D29 2.32789 -0.00001 -0.00324 -0.00366 -0.00660 2.32128 D30 0.14142 -0.00003 -0.00948 -0.00517 -0.01460 0.12682 D31 -0.77689 -0.00011 -0.00841 -0.00724 -0.01573 -0.79261 D32 1.32731 0.00001 -0.00744 -0.00779 -0.01522 1.31210 D33 -2.94957 0.00005 -0.00694 -0.00687 -0.01374 -2.96330 D34 -2.78324 -0.00014 -0.00836 -0.00838 -0.01685 -2.80009 D35 -0.67904 -0.00002 -0.00739 -0.00892 -0.01633 -0.69538 D36 1.32726 0.00002 -0.00688 -0.00800 -0.01486 1.31241 D37 1.39605 -0.00018 -0.00813 -0.00774 -0.01610 1.37995 D38 -2.78294 -0.00007 -0.00715 -0.00829 -0.01558 -2.79852 D39 -0.77664 -0.00002 -0.00665 -0.00737 -0.01411 -0.79074 D40 2.00314 0.00006 0.00379 0.01579 0.01951 2.02265 D41 -1.15226 0.00001 0.00987 0.01103 0.02093 -1.13133 D42 -2.28085 0.00015 0.00385 0.01684 0.02067 -2.26018 D43 0.84693 0.00009 0.00993 0.01208 0.02209 0.86902 D44 -0.16955 0.00003 0.00306 0.01638 0.01952 -0.15003 D45 2.95823 -0.00003 0.00914 0.01161 0.02094 2.97917 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.065225 0.001800 NO RMS Displacement 0.017035 0.001200 NO Predicted change in Energy=-6.187534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352761 -0.714940 0.852770 2 1 0 1.633303 -1.698927 1.177283 3 6 0 1.748165 2.393651 -0.588068 4 6 0 2.312827 1.630768 -1.498900 5 1 0 3.198819 1.939893 -2.020145 6 6 0 -0.313259 0.844394 -0.250993 7 1 0 -0.390851 0.827948 -1.334474 8 1 0 -1.329294 0.944543 0.123370 9 6 0 0.478648 2.094747 0.185108 10 1 0 -0.173525 2.958521 0.079556 11 1 0 0.712535 2.020297 1.243353 12 6 0 0.212697 -0.492730 0.234367 13 1 0 2.057068 0.069847 1.047422 14 1 0 1.924984 0.663182 -1.750211 15 1 0 -0.449389 -1.320536 0.044116 16 1 0 2.194433 3.344689 -0.351052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073426 0.000000 3 C 3.449014 4.458570 0.000000 4 C 3.457517 4.325573 1.315465 0.000000 5 H 4.325472 5.090717 2.088334 1.073423 0.000000 6 C 2.534845 3.506788 2.600631 3.011974 4.082243 7 H 3.194483 4.097709 2.753895 2.825143 3.819987 8 H 3.237180 4.107998 3.475171 4.045703 5.107758 9 C 3.017315 4.087738 1.516184 2.532858 3.505203 10 H 4.052373 5.114827 2.111325 3.230542 4.101104 11 H 2.836189 3.832076 2.136826 3.198847 4.103474 12 C 1.315882 2.088570 3.371239 3.453116 4.462892 13 H 1.072301 1.823459 2.858375 2.997606 3.769699 14 H 3.000362 3.772911 2.091976 1.072288 1.823598 15 H 2.066014 2.401011 4.361660 4.326769 5.310461 16 H 4.317197 5.299881 1.076943 2.066180 2.401690 6 7 8 9 10 6 C 0.000000 7 H 1.086381 0.000000 8 H 1.087431 1.737694 0.000000 9 C 1.542946 2.161005 2.143698 0.000000 10 H 2.144370 2.566332 2.322462 1.087464 0.000000 11 H 2.160572 3.047024 2.565283 1.086338 1.737754 12 C 1.516610 2.137691 2.110879 2.601575 3.476243 13 H 2.811451 3.498636 3.617515 2.708360 3.775811 14 H 2.700041 2.358618 3.765607 2.808331 3.608375 15 H 2.189188 2.553413 2.431274 3.541933 4.288086 16 H 3.542599 3.739626 4.289806 2.189461 2.437575 11 12 13 14 15 11 H 0.000000 12 C 2.753760 0.000000 13 H 2.377060 2.092667 0.000000 14 H 3.503316 2.864718 2.862908 0.000000 15 H 3.734890 1.076948 3.036794 3.576646 0.000000 16 H 2.547973 4.358415 3.563592 3.036566 5.376828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637948 -1.021536 -0.550470 2 1 0 2.462759 -1.702889 -0.638148 3 6 0 -1.655817 -0.026906 -0.310633 4 6 0 -1.638063 -1.017226 0.555045 5 1 0 -2.462991 -1.697829 0.647294 6 6 0 0.577840 1.022313 0.509857 7 1 0 0.173176 0.927519 1.513592 8 1 0 1.060138 1.996083 0.469059 9 6 0 -0.580450 1.023267 -0.509480 10 1 0 -1.066822 1.994820 -0.463611 11 1 0 -0.174947 0.935506 -1.513469 12 6 0 1.658836 -0.021407 0.304428 13 1 0 0.794764 -1.209857 -1.185613 14 1 0 -0.796505 -1.198709 1.194300 15 1 0 2.521968 0.110054 0.934934 16 1 0 -2.513304 0.094270 -0.950820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3215480 2.6137170 2.1450631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7779184987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687463332 A.U. after 10 cycles Convg = 0.4623D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264544 0.000980244 0.000449550 2 1 -0.000262400 -0.000192177 -0.000358417 3 6 -0.000790940 0.000073496 0.000339182 4 6 -0.000260669 -0.000937964 -0.000551442 5 1 0.000398871 0.000034354 0.000696665 6 6 0.000063481 0.000011861 0.001054036 7 1 -0.000150961 -0.000087368 -0.000164623 8 1 0.000191490 0.000155520 -0.000040145 9 6 0.000276111 -0.000445364 -0.000307100 10 1 0.000065099 -0.000221847 -0.000111210 11 1 -0.000090790 0.000090453 0.000290890 12 6 0.000154160 0.000537111 -0.000604330 13 1 0.000110963 -0.000438359 0.000632967 14 1 0.000083820 0.000388286 -0.001084103 15 1 0.000034558 -0.000072097 -0.000062591 16 1 -0.000087335 0.000123849 -0.000179327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084103 RMS 0.000422361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000655401 RMS 0.000219020 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 17 19 20 21 22 23 24 DE= -1.19D-04 DEPred=-6.19D-05 R= 1.93D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.2613D+00 5.5537D-01 Trust test= 1.93D+00 RLast= 1.85D-01 DXMaxT set to 7.50D-01 Eigenvalues --- 0.00110 0.00458 0.00824 0.01277 0.01948 Eigenvalues --- 0.02028 0.02180 0.03177 0.03918 0.04304 Eigenvalues --- 0.05032 0.05359 0.06370 0.06761 0.08645 Eigenvalues --- 0.10216 0.10296 0.10771 0.11800 0.12277 Eigenvalues --- 0.13011 0.15683 0.15933 0.16091 0.19176 Eigenvalues --- 0.20262 0.27703 0.28701 0.34338 0.34641 Eigenvalues --- 0.37036 0.37214 0.37229 0.37231 0.37252 Eigenvalues --- 0.37269 0.38240 0.39456 0.41802 0.65654 Eigenvalues --- 0.68160 0.768501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.92349557D-05. DIIS coeffs: 3.55795 -4.52363 2.15081 -0.35363 0.16850 Iteration 1 RMS(Cart)= 0.04426692 RMS(Int)= 0.00169027 Iteration 2 RMS(Cart)= 0.00182969 RMS(Int)= 0.00087953 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00087953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087953 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02848 0.00000 0.00039 -0.00025 0.00014 2.02862 R2 2.48666 -0.00005 -0.00227 0.00127 -0.00033 2.48633 R3 2.02636 -0.00039 -0.00134 0.00013 -0.00085 2.02551 R4 5.66986 0.00028 0.15381 0.02209 0.17574 5.84561 R5 2.48587 0.00051 0.00058 -0.00128 0.00004 2.48591 R6 2.86517 -0.00032 0.00115 -0.00105 -0.00001 2.86516 R7 2.03513 0.00003 -0.00002 -0.00017 -0.00019 2.03494 R8 2.02847 0.00000 0.00032 -0.00019 0.00013 2.02861 R9 5.66466 0.00010 0.15430 0.02216 0.17638 5.84104 R10 2.02633 -0.00036 -0.00119 -0.00008 -0.00095 2.02538 R11 2.05296 0.00018 -0.00152 0.00068 -0.00084 2.05212 R12 2.05495 -0.00018 0.00011 0.00046 0.00058 2.05552 R13 2.91575 -0.00066 0.00016 -0.00225 -0.00306 2.91269 R14 2.86598 -0.00061 0.00091 -0.00091 -0.00015 2.86582 R15 2.05501 -0.00020 0.00007 0.00048 0.00055 2.05556 R16 2.05288 0.00026 -0.00145 0.00062 -0.00083 2.05205 R17 2.03514 0.00005 -0.00010 -0.00006 -0.00016 2.03498 A1 2.12152 -0.00026 0.00167 -0.00217 -0.00148 2.12004 A2 2.03125 0.00006 -0.00373 0.00178 -0.00113 2.03012 A3 2.25684 -0.00025 -0.00788 -0.00880 -0.01771 2.23913 A4 2.13032 0.00020 0.00216 0.00041 0.00268 2.13300 A5 1.24503 -0.00002 -0.05675 -0.00432 -0.06114 1.18388 A6 1.26197 0.00040 0.07206 0.01287 0.08390 1.34587 A7 2.21202 0.00019 -0.00256 0.00359 0.00099 2.21301 A8 2.07904 -0.00013 0.00147 -0.00218 -0.00068 2.07837 A9 1.99197 -0.00006 0.00086 -0.00131 -0.00038 1.99159 A10 2.12177 -0.00011 0.00206 -0.00226 -0.00126 2.12050 A11 1.24211 -0.00022 -0.05847 -0.00308 -0.06146 1.18064 A12 2.12978 0.00006 0.00155 0.00052 0.00232 2.13210 A13 2.25605 -0.00031 -0.00798 -0.00798 -0.01699 2.23905 A14 2.03152 0.00005 -0.00354 0.00180 -0.00097 2.03055 A15 1.26437 0.00049 0.07186 0.01285 0.08364 1.34801 A16 1.85251 -0.00003 0.00240 -0.00191 0.00023 1.85274 A17 1.90796 0.00007 0.00168 -0.00018 0.00185 1.90981 A18 1.90773 -0.00010 0.00101 0.00016 0.00154 1.90927 A19 1.88348 -0.00007 -0.00022 -0.00080 -0.00015 1.88333 A20 1.87030 0.00020 -0.00006 -0.00182 -0.00090 1.86940 A21 2.03311 -0.00005 -0.00427 0.00396 -0.00245 2.03066 A22 2.03238 -0.00001 -0.00369 0.00357 -0.00206 2.03032 A23 1.87137 0.00004 -0.00012 -0.00200 -0.00119 1.87017 A24 1.90710 0.00004 0.00124 0.00016 0.00171 1.90881 A25 1.88435 -0.00010 -0.00037 -0.00062 -0.00014 1.88421 A26 1.90741 0.00002 0.00119 0.00019 0.00164 1.90905 A27 1.85262 0.00000 0.00221 -0.00184 0.00012 1.85274 A28 2.21398 0.00008 -0.00260 0.00330 0.00036 2.21434 A29 2.07814 -0.00008 0.00128 -0.00191 -0.00046 2.07768 A30 1.99101 0.00000 0.00116 -0.00134 0.00002 1.99103 A31 1.85766 -0.00039 -0.06059 -0.01137 -0.07313 1.78453 A32 1.85472 -0.00051 -0.06025 -0.01125 -0.07263 1.78209 D1 3.12064 -0.00002 -0.01287 0.00503 -0.00693 3.11371 D2 -0.00801 0.00008 -0.00196 0.00090 -0.00075 -0.00877 D3 -0.03683 0.00007 -0.00588 0.00658 0.00157 -0.03526 D4 3.11771 0.00017 0.00504 0.00245 0.00775 3.12546 D5 -0.97644 -0.00033 -0.05166 -0.00756 -0.05757 -1.03401 D6 2.17810 -0.00023 -0.04075 -0.01169 -0.05139 2.12671 D7 2.32146 -0.00013 -0.01561 -0.00977 -0.02304 2.29842 D8 -0.80503 -0.00021 -0.02231 -0.01121 -0.03113 -0.83616 D9 0.12703 -0.00001 -0.03381 -0.00478 -0.03795 0.08907 D10 -2.28109 -0.00043 0.03903 0.00026 0.04076 -2.24033 D11 1.97871 -0.00007 0.08006 0.00648 0.08560 2.06431 D12 -0.36168 -0.00004 0.08892 0.01265 0.10237 -0.25930 D13 3.10637 0.00041 -0.00962 0.00487 -0.00388 3.10249 D14 -0.99312 -0.00007 -0.04930 -0.00611 -0.05373 -1.04686 D15 -0.05249 0.00037 -0.00498 0.00918 0.00508 -0.04742 D16 -0.01512 0.00036 0.00130 -0.00139 0.00020 -0.01493 D17 2.16857 -0.00012 -0.03838 -0.01237 -0.04966 2.11891 D18 3.10920 0.00031 0.00594 0.00292 0.00915 3.11835 D19 -0.12658 -0.00005 0.06744 0.01141 0.07935 -0.04722 D20 -2.23820 0.00005 0.07044 0.01139 0.08180 -2.15640 D21 2.04427 0.00001 0.06730 0.01453 0.08144 2.12571 D22 2.99578 0.00000 0.05700 0.01739 0.07545 3.07122 D23 0.88416 0.00010 0.06000 0.01737 0.07790 0.96205 D24 -1.11656 0.00006 0.05686 0.02050 0.07753 -1.03903 D25 1.97800 -0.00018 0.08074 0.00570 0.08554 2.06354 D26 -2.28367 -0.00049 0.03910 0.00036 0.04095 -2.24272 D27 -0.36206 -0.00005 0.08909 0.01268 0.10254 -0.25952 D28 -0.80388 -0.00014 -0.01999 -0.01285 -0.03055 -0.83443 D29 2.32128 -0.00018 -0.01553 -0.00879 -0.02204 2.29925 D30 0.12682 -0.00002 -0.03368 -0.00475 -0.03783 0.08899 D31 -0.79261 0.00000 -0.02973 -0.02032 -0.05043 -0.84304 D32 1.31210 -0.00002 -0.03264 -0.02101 -0.05347 1.25863 D33 -2.96330 -0.00007 -0.02961 -0.02343 -0.05254 -3.01585 D34 -2.80009 0.00005 -0.03332 -0.01755 -0.05158 -2.85167 D35 -0.69538 0.00002 -0.03623 -0.01824 -0.05462 -0.75000 D36 1.31241 -0.00002 -0.03320 -0.02066 -0.05370 1.25871 D37 1.37995 -0.00012 -0.03021 -0.01722 -0.04866 1.33129 D38 -2.79852 -0.00014 -0.03312 -0.01791 -0.05170 -2.85023 D39 -0.79074 -0.00019 -0.03009 -0.02032 -0.05078 -0.84152 D40 2.02265 0.00014 0.07049 0.01697 0.08703 2.10969 D41 -1.13133 0.00004 0.06006 0.02092 0.08112 -1.05021 D42 -2.26018 0.00015 0.07377 0.01386 0.08759 -2.17259 D43 0.86902 0.00005 0.06334 0.01781 0.08168 0.95069 D44 -0.15003 0.00017 0.07062 0.01403 0.08511 -0.06491 D45 2.97917 0.00008 0.06019 0.01799 0.07920 3.05837 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.187221 0.001800 NO RMS Displacement 0.044802 0.001200 NO Predicted change in Energy=-1.268904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350692 -0.698119 0.884405 2 1 0 1.645696 -1.683523 1.191578 3 6 0 1.762056 2.370420 -0.578075 4 6 0 2.291481 1.628131 -1.526344 5 1 0 3.190002 1.923626 -2.034017 6 6 0 -0.313249 0.843741 -0.246713 7 1 0 -0.418695 0.835210 -1.327484 8 1 0 -1.320259 0.931989 0.154923 9 6 0 0.478939 2.094766 0.181149 10 1 0 -0.165035 2.961252 0.048059 11 1 0 0.694340 2.038832 1.243999 12 6 0 0.236242 -0.491791 0.216181 13 1 0 2.015916 0.100414 1.146495 14 1 0 1.858307 0.695976 -1.829948 15 1 0 -0.387236 -1.333633 -0.033244 16 1 0 2.250725 3.288055 -0.297463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073501 0.000000 3 C 3.424032 4.424891 0.000000 4 C 3.479689 4.332573 1.315485 0.000000 5 H 4.332874 5.079455 2.087684 1.073493 0.000000 6 C 2.534848 3.506167 2.597583 3.006218 4.078403 7 H 3.220913 4.117208 2.770227 2.830782 3.834909 8 H 3.213001 4.088086 3.479516 4.044248 5.110504 9 C 3.009108 4.081392 1.516178 2.533494 3.505155 10 H 4.048197 5.114716 2.110641 3.207870 4.082644 11 H 2.837430 3.842363 2.137737 3.224025 4.121528 12 C 1.315709 2.087626 3.339342 3.428480 4.429710 13 H 1.071853 1.822505 2.862082 3.090943 3.849447 14 H 3.093361 3.851861 2.092895 1.071787 1.822684 15 H 2.065514 2.399046 4.316979 4.263440 5.235404 16 H 4.253992 5.224929 1.076845 2.065710 2.399902 6 7 8 9 10 6 C 0.000000 7 H 1.085937 0.000000 8 H 1.087736 1.737732 0.000000 9 C 1.541327 2.160602 2.142394 0.000000 10 H 2.143062 2.544900 2.337493 1.087756 0.000000 11 H 2.160023 3.049603 2.543580 1.085899 1.737716 12 C 1.516528 2.138406 2.110355 2.598155 3.480345 13 H 2.813995 3.547933 3.578379 2.696597 3.761317 14 H 2.691491 2.335936 3.754823 2.811366 3.571036 15 H 2.189064 2.525852 2.457435 3.542618 4.301398 16 H 3.542768 3.768712 4.302049 2.189117 2.462130 11 12 13 14 15 11 H 0.000000 12 C 2.769534 0.000000 13 H 2.348092 2.093664 0.000000 14 H 3.550666 2.868542 3.039531 0.000000 15 H 3.764928 1.076864 3.037007 3.519932 0.000000 16 H 2.521705 4.313839 3.507307 3.036671 5.328100 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643151 -1.005931 -0.567822 2 1 0 2.456480 -1.703213 -0.636364 3 6 0 -1.635250 -0.046359 -0.332655 4 6 0 -1.644581 -1.001419 0.571929 5 1 0 -2.458824 -1.697213 0.644498 6 6 0 0.575833 1.024274 0.511322 7 1 0 0.167551 0.958010 1.515401 8 1 0 1.076537 1.988044 0.451216 9 6 0 -0.576967 1.024503 -0.511782 10 1 0 -1.080452 1.986707 -0.449488 11 1 0 -0.167800 0.962058 -1.515705 12 6 0 1.638040 -0.042520 0.328227 13 1 0 0.838876 -1.144158 -1.262735 14 1 0 -0.841972 -1.134143 1.269733 15 1 0 2.466204 0.040265 1.011547 16 1 0 -2.457963 0.028353 -1.023419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896612 2.6156586 2.1688589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9081423536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687658362 A.U. after 11 cycles Convg = 0.2888D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313456 0.000556386 0.000980317 2 1 -0.000121288 -0.000141253 -0.000452671 3 6 -0.000549200 -0.000093518 0.000481527 4 6 -0.000566530 -0.000035880 -0.000815421 5 1 0.000378175 -0.000091843 0.000701978 6 6 0.000181265 -0.000105085 0.001646807 7 1 -0.000013516 -0.000185760 -0.000286955 8 1 0.000009042 0.000247411 -0.000293022 9 6 0.000156678 -0.000322619 -0.001073255 10 1 -0.000071382 -0.000176654 0.000200122 11 1 0.000128174 0.000034976 0.000338987 12 6 0.000135889 0.000594456 -0.000727724 13 1 0.000439283 -0.000306957 0.000062005 14 1 0.000313981 -0.000098235 -0.000560382 15 1 -0.000062059 -0.000115015 -0.000071994 16 1 -0.000045057 0.000239593 -0.000130319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646807 RMS 0.000456548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000584262 RMS 0.000179688 Search for a local minimum. Step number 25 out of a maximum of 100 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 24 25 DE= -1.95D-04 DEPred=-1.27D-04 R= 1.54D+00 SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.2613D+00 1.5145D+00 Trust test= 1.54D+00 RLast= 5.05D-01 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00095 0.00458 0.00830 0.01307 0.01964 Eigenvalues --- 0.02034 0.02259 0.03266 0.03778 0.04229 Eigenvalues --- 0.04829 0.05162 0.06391 0.06636 0.08805 Eigenvalues --- 0.10209 0.10319 0.10775 0.11330 0.12260 Eigenvalues --- 0.12980 0.15422 0.15918 0.16081 0.18828 Eigenvalues --- 0.20651 0.27550 0.28388 0.34047 0.35182 Eigenvalues --- 0.37035 0.37216 0.37229 0.37231 0.37252 Eigenvalues --- 0.37286 0.38260 0.38654 0.41801 0.65110 Eigenvalues --- 0.68179 0.761921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.42967088D-06. DIIS coeffs: 1.41848 -0.21903 -2.48161 1.45495 0.82720 Iteration 1 RMS(Cart)= 0.01458048 RMS(Int)= 0.00026400 Iteration 2 RMS(Cart)= 0.00020017 RMS(Int)= 0.00021791 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021791 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02862 -0.00003 0.00031 -0.00015 0.00015 2.02878 R2 2.48633 0.00003 0.00067 -0.00063 -0.00009 2.48624 R3 2.02551 -0.00008 -0.00019 0.00021 0.00005 2.02555 R4 5.84561 0.00020 0.04842 0.01888 0.06737 5.91298 R5 2.48591 0.00035 0.00048 0.00001 0.00044 2.48634 R6 2.86516 -0.00034 -0.00113 -0.00091 -0.00214 2.86302 R7 2.03494 0.00015 0.00027 0.00027 0.00053 2.03547 R8 2.02861 -0.00004 0.00026 -0.00011 0.00015 2.02876 R9 5.84104 0.00006 0.04857 0.01889 0.06761 5.90865 R10 2.02538 -0.00002 -0.00019 0.00030 0.00007 2.02546 R11 2.05212 0.00029 0.00017 0.00034 0.00051 2.05264 R12 2.05552 -0.00010 0.00017 -0.00029 -0.00013 2.05540 R13 2.91269 -0.00054 -0.00327 -0.00078 -0.00409 2.90860 R14 2.86582 -0.00058 -0.00169 -0.00083 -0.00268 2.86314 R15 2.05556 -0.00012 0.00013 -0.00031 -0.00018 2.05539 R16 2.05205 0.00036 0.00017 0.00039 0.00056 2.05262 R17 2.03498 0.00014 0.00014 0.00036 0.00051 2.03549 A1 2.12004 -0.00014 -0.00369 -0.00001 -0.00411 2.11593 A2 2.03012 0.00008 -0.00123 0.00069 -0.00019 2.02993 A3 2.23913 -0.00027 -0.00995 -0.00329 -0.01378 2.22534 A4 2.13300 0.00006 0.00486 -0.00071 0.00425 2.13725 A5 1.18388 0.00003 -0.01588 -0.00460 -0.02045 1.16343 A6 1.34587 0.00012 0.02572 0.00322 0.02907 1.37494 A7 2.21301 0.00008 0.00260 -0.00009 0.00266 2.21567 A8 2.07837 -0.00006 -0.00168 -0.00033 -0.00206 2.07630 A9 1.99159 -0.00002 -0.00098 0.00044 -0.00059 1.99099 A10 2.12050 -0.00008 -0.00397 -0.00007 -0.00457 2.11593 A11 1.18064 -0.00007 -0.01550 -0.00339 -0.01867 1.16197 A12 2.13210 0.00001 0.00530 -0.00045 0.00504 2.13714 A13 2.23905 -0.00033 -0.01022 -0.00320 -0.01396 2.22510 A14 2.03055 0.00007 -0.00138 0.00050 -0.00051 2.03004 A15 1.34801 0.00018 0.02566 0.00321 0.02897 1.37698 A16 1.85274 -0.00005 -0.00016 -0.00098 -0.00116 1.85158 A17 1.90981 0.00000 0.00055 -0.00104 -0.00041 1.90940 A18 1.90927 -0.00022 0.00048 -0.00262 -0.00200 1.90727 A19 1.88333 -0.00008 0.00085 0.00074 0.00161 1.88494 A20 1.86940 0.00020 0.00076 0.00254 0.00326 1.87266 A21 2.03066 0.00015 -0.00231 0.00131 -0.00119 2.02948 A22 2.03032 0.00018 -0.00145 0.00073 -0.00060 2.02972 A23 1.87017 0.00009 0.00025 0.00239 0.00251 1.87269 A24 1.90881 -0.00011 0.00056 -0.00228 -0.00167 1.90714 A25 1.88421 -0.00013 0.00030 0.00064 0.00093 1.88514 A26 1.90905 -0.00002 0.00054 -0.00052 -0.00003 1.90903 A27 1.85274 -0.00003 -0.00012 -0.00101 -0.00112 1.85162 A28 2.21434 0.00002 0.00173 -0.00040 0.00112 2.21546 A29 2.07768 -0.00001 -0.00125 -0.00015 -0.00127 2.07641 A30 1.99103 -0.00001 -0.00059 0.00057 0.00010 1.99113 A31 1.78453 -0.00012 -0.02459 -0.00277 -0.02706 1.75747 A32 1.78209 -0.00021 -0.02447 -0.00279 -0.02691 1.75518 D1 3.11371 0.00008 -0.00144 0.00293 0.00113 3.11483 D2 -0.00877 0.00016 0.00304 0.00138 0.00421 -0.00456 D3 -0.03526 -0.00005 -0.00287 -0.00235 -0.00535 -0.04061 D4 3.12546 0.00003 0.00160 -0.00390 -0.00227 3.12319 D5 -1.03401 -0.00021 -0.02059 -0.00309 -0.02396 -1.05797 D6 2.12671 -0.00012 -0.01612 -0.00464 -0.02088 2.10582 D7 2.29842 -0.00018 -0.00705 -0.00405 -0.01113 2.28729 D8 -0.83616 -0.00006 -0.00564 0.00098 -0.00493 -0.84109 D9 0.08907 0.00006 -0.00725 -0.00185 -0.00896 0.08012 D10 -2.24033 -0.00035 0.00124 0.00167 0.00357 -2.23676 D11 2.06431 -0.00022 0.01667 0.00448 0.02072 2.08503 D12 -0.25930 -0.00018 0.01928 0.00469 0.02377 -0.23554 D13 3.10249 0.00041 0.00514 0.00511 0.00983 3.11233 D14 -1.04686 0.00000 -0.01410 -0.00022 -0.01456 -1.06142 D15 -0.04742 0.00019 0.00358 0.00151 0.00501 -0.04241 D16 -0.01493 0.00039 0.00498 0.00448 0.00923 -0.00570 D17 2.11891 -0.00002 -0.01426 -0.00086 -0.01517 2.10374 D18 3.11835 0.00017 0.00342 0.00088 0.00440 3.12275 D19 -0.04722 0.00002 0.01869 0.00282 0.02159 -0.02564 D20 -2.15640 0.00000 0.01905 -0.00031 0.01887 -2.13753 D21 2.12571 0.00004 0.01879 0.00076 0.01969 2.14540 D22 3.07122 0.00004 0.01883 0.00342 0.02215 3.09337 D23 0.96205 0.00002 0.01920 0.00029 0.01943 0.98148 D24 -1.03903 0.00006 0.01893 0.00135 0.02025 -1.01878 D25 2.06354 -0.00027 0.01690 0.00397 0.02058 2.08412 D26 -2.24272 -0.00038 0.00145 0.00191 0.00414 -2.23859 D27 -0.25952 -0.00019 0.01930 0.00469 0.02380 -0.23572 D28 -0.83443 -0.00001 -0.00575 -0.00052 -0.00671 -0.84114 D29 2.29925 -0.00023 -0.00728 -0.00395 -0.01133 2.28792 D30 0.08899 0.00005 -0.00723 -0.00185 -0.00894 0.08005 D31 -0.84304 0.00001 -0.01619 0.00305 -0.01302 -0.85606 D32 1.25863 0.00015 -0.01659 0.00713 -0.00945 1.24919 D33 -3.01585 0.00004 -0.01630 0.00601 -0.01029 -3.02613 D34 -2.85167 0.00012 -0.01674 0.00435 -0.01230 -2.86397 D35 -0.75000 0.00026 -0.01715 0.00843 -0.00873 -0.75872 D36 1.25871 0.00015 -0.01685 0.00732 -0.00957 1.24914 D37 1.33129 -0.00018 -0.01685 -0.00037 -0.01698 1.31431 D38 -2.85023 -0.00004 -0.01726 0.00371 -0.01340 -2.86363 D39 -0.84152 -0.00014 -0.01696 0.00259 -0.01424 -0.85576 D40 2.10969 0.00013 0.02759 0.00391 0.03158 2.14127 D41 -1.05021 0.00005 0.02331 0.00539 0.02861 -1.02160 D42 -2.17259 0.00006 0.02804 0.00279 0.03094 -2.14165 D43 0.95069 -0.00002 0.02376 0.00427 0.02797 0.97867 D44 -0.06491 0.00021 0.02822 0.00652 0.03472 -0.03019 D45 3.05837 0.00013 0.02394 0.00800 0.03175 3.09012 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.067686 0.001800 NO RMS Displacement 0.014633 0.001200 NO Predicted change in Energy=-1.954002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348520 -0.691114 0.897168 2 1 0 1.647516 -1.679136 1.192111 3 6 0 1.762934 2.362062 -0.578216 4 6 0 2.283786 1.626418 -1.536677 5 1 0 3.190738 1.917875 -2.031702 6 6 0 -0.314258 0.844451 -0.242788 7 1 0 -0.428070 0.836985 -1.322991 8 1 0 -1.318761 0.929705 0.165537 9 6 0 0.478342 2.094555 0.179168 10 1 0 -0.163895 2.961745 0.043062 11 1 0 0.693275 2.043079 1.242643 12 6 0 0.244603 -0.488856 0.210560 13 1 0 2.003178 0.108283 1.182313 14 1 0 1.841349 0.705048 -1.859383 15 1 0 -0.363493 -1.335486 -0.060824 16 1 0 2.264157 3.269732 -0.286481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073582 0.000000 3 C 3.416194 4.413464 0.000000 4 C 3.488450 4.333338 1.315715 0.000000 5 H 4.333459 5.070798 2.085317 1.073573 0.000000 6 C 2.534223 3.503710 2.594298 3.005904 4.078903 7 H 3.228074 4.118818 2.771470 2.832495 3.842703 8 H 3.205733 4.081508 3.478744 4.044909 5.112721 9 C 3.005443 4.078452 1.515047 2.534345 3.503748 10 H 4.044783 5.112661 2.111463 3.204656 4.080180 11 H 2.832756 3.842918 2.135755 3.229234 4.119992 12 C 1.315663 2.085276 3.324940 3.418404 4.415857 13 H 1.071877 1.822488 2.869965 3.126721 3.874895 14 H 3.129013 3.877309 2.096003 1.071827 1.822497 15 H 2.064935 2.394181 4.296656 4.237819 5.205889 16 H 4.234114 5.201710 1.077126 2.064911 2.394132 6 7 8 9 10 6 C 0.000000 7 H 1.086208 0.000000 8 H 1.087669 1.737137 0.000000 9 C 1.539163 2.158598 2.141645 0.000000 10 H 2.141788 2.539783 2.340492 1.087663 0.000000 11 H 2.158319 3.048697 2.539301 1.086198 1.737148 12 C 1.515109 2.135912 2.111504 2.594153 3.478732 13 H 2.818398 3.566303 3.569853 2.697536 3.759833 14 H 2.698046 2.335676 3.759929 2.818547 3.568330 15 H 2.188072 2.513337 2.468779 3.539982 4.303119 16 H 3.540074 3.773685 4.303179 2.187922 2.469593 11 12 13 14 15 11 H 0.000000 12 C 2.770775 0.000000 13 H 2.337289 2.096059 0.000000 14 H 3.568048 2.873963 3.103906 0.000000 15 H 3.772332 1.077133 3.038255 3.501417 0.000000 16 H 2.512084 4.295652 3.495744 3.038156 5.306930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645953 -0.999170 -0.574262 2 1 0 2.454590 -1.703199 -0.629302 3 6 0 -1.627341 -0.050422 -0.338037 4 6 0 -1.647611 -0.997173 0.575394 5 1 0 -2.457167 -1.700108 0.630710 6 6 0 0.575417 1.025080 0.511396 7 1 0 0.165176 0.965786 1.515405 8 1 0 1.081109 1.986000 0.448692 9 6 0 -0.574577 1.025183 -0.511609 10 1 0 -1.080472 1.985983 -0.448789 11 1 0 -0.163959 0.966242 -1.515474 12 6 0 1.628367 -0.050288 0.336937 13 1 0 0.858205 -1.123603 -1.290425 14 1 0 -0.861522 -1.120368 1.293517 15 1 0 2.441767 0.012789 1.040227 16 1 0 -2.438979 0.011218 -1.043476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2798527 2.6184207 2.1775248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0015432088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687701314 A.U. after 10 cycles Convg = 0.5665D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117429 -0.000168561 0.000474505 2 1 0.000059253 -0.000001845 -0.000160371 3 6 -0.000166614 0.000085811 0.000060791 4 6 -0.000087310 0.000324998 -0.000382878 5 1 0.000116126 -0.000119245 0.000194132 6 6 -0.000033495 -0.000162322 0.000445618 7 1 -0.000041544 -0.000109746 -0.000167156 8 1 -0.000032506 0.000078104 -0.000109105 9 6 0.000074463 0.000077622 -0.000353408 10 1 -0.000049967 -0.000021231 0.000104245 11 1 0.000100665 0.000076356 0.000169175 12 6 -0.000156563 0.000160206 -0.000150633 13 1 0.000143407 -0.000196182 0.000028561 14 1 0.000199601 -0.000048346 -0.000134444 15 1 0.000016900 0.000025073 0.000014721 16 1 -0.000024987 -0.000000692 -0.000033753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474505 RMS 0.000166971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000191489 RMS 0.000079812 Search for a local minimum. Step number 26 out of a maximum of 100 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 25 26 DE= -4.30D-05 DEPred=-1.95D-05 R= 2.20D+00 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.1213D+00 4.9658D-01 Trust test= 2.20D+00 RLast= 1.66D-01 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00111 0.00454 0.00817 0.01302 0.01887 Eigenvalues --- 0.02031 0.02210 0.02729 0.03301 0.04154 Eigenvalues --- 0.04462 0.05186 0.06177 0.06394 0.08709 Eigenvalues --- 0.10211 0.10352 0.10442 0.11080 0.12244 Eigenvalues --- 0.12955 0.15312 0.15907 0.16080 0.18738 Eigenvalues --- 0.20775 0.27485 0.27851 0.34053 0.35302 Eigenvalues --- 0.37042 0.37217 0.37230 0.37231 0.37253 Eigenvalues --- 0.37291 0.37677 0.38702 0.41777 0.64937 Eigenvalues --- 0.68178 0.757861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.41838326D-06. DIIS coeffs: 1.35596 -0.35113 -0.52506 1.05945 -0.53921 Iteration 1 RMS(Cart)= 0.00363205 RMS(Int)= 0.00029990 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00029981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029981 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02878 -0.00003 -0.00003 0.00003 0.00000 2.02878 R2 2.48624 0.00016 0.00022 0.00000 -0.00001 2.48623 R3 2.02555 0.00001 0.00021 0.00007 0.00014 2.02569 R4 5.91298 0.00019 -0.00512 0.01167 0.00660 5.91958 R5 2.48634 0.00011 0.00019 0.00009 0.00001 2.48635 R6 2.86302 -0.00002 -0.00104 0.00048 -0.00051 2.86252 R7 2.03547 -0.00002 0.00019 -0.00010 0.00008 2.03556 R8 2.02876 -0.00002 -0.00001 0.00003 0.00002 2.02878 R9 5.90865 0.00019 -0.00512 0.01173 0.00662 5.91527 R10 2.02546 0.00005 0.00019 0.00023 0.00030 2.02576 R11 2.05264 0.00017 0.00045 0.00020 0.00065 2.05329 R12 2.05540 0.00000 -0.00013 0.00004 -0.00009 2.05531 R13 2.90860 0.00016 -0.00127 -0.00001 -0.00093 2.90767 R14 2.86314 -0.00006 -0.00115 0.00045 -0.00063 2.86251 R15 2.05539 0.00000 -0.00014 0.00008 -0.00007 2.05532 R16 2.05262 0.00018 0.00047 0.00020 0.00066 2.05328 R17 2.03549 -0.00003 0.00020 -0.00017 0.00003 2.03551 A1 2.11593 0.00004 -0.00186 0.00074 -0.00080 2.11513 A2 2.02993 0.00001 0.00081 -0.00090 -0.00031 2.02962 A3 2.22534 -0.00007 -0.00353 0.00033 -0.00289 2.22245 A4 2.13725 -0.00005 0.00102 0.00017 0.00108 2.13832 A5 1.16343 0.00008 0.00347 -0.00046 0.00304 1.16647 A6 1.37494 -0.00009 -0.00313 0.00083 -0.00193 1.37300 A7 2.21567 0.00006 0.00142 0.00061 0.00200 2.21768 A8 2.07630 -0.00004 -0.00104 -0.00020 -0.00123 2.07507 A9 1.99099 -0.00002 -0.00033 -0.00039 -0.00072 1.99028 A10 2.11593 0.00003 -0.00204 0.00066 -0.00101 2.11493 A11 1.16197 0.00011 0.00440 -0.00047 0.00391 1.16588 A12 2.13714 -0.00003 0.00136 0.00038 0.00158 2.13872 A13 2.22510 -0.00010 -0.00352 -0.00032 -0.00353 2.22157 A14 2.03004 0.00000 0.00066 -0.00105 -0.00060 2.02943 A15 1.37698 -0.00009 -0.00312 0.00079 -0.00196 1.37502 A16 1.85158 -0.00003 -0.00084 -0.00024 -0.00098 1.85060 A17 1.90940 0.00004 -0.00048 0.00049 -0.00012 1.90928 A18 1.90727 -0.00014 -0.00110 -0.00036 -0.00158 1.90569 A19 1.88494 -0.00004 0.00051 -0.00017 0.00003 1.88497 A20 1.87266 0.00007 0.00133 0.00007 0.00104 1.87370 A21 2.02948 0.00010 0.00052 0.00016 0.00144 2.03091 A22 2.02972 0.00009 0.00052 0.00016 0.00136 2.03108 A23 1.87269 0.00006 0.00108 0.00011 0.00085 1.87354 A24 1.90714 -0.00013 -0.00099 -0.00037 -0.00145 1.90569 A25 1.88514 -0.00005 0.00033 -0.00023 -0.00019 1.88495 A26 1.90903 0.00005 -0.00022 0.00057 0.00025 1.90927 A27 1.85162 -0.00003 -0.00080 -0.00030 -0.00101 1.85060 A28 2.21546 0.00007 0.00090 0.00087 0.00185 2.21731 A29 2.07641 -0.00004 -0.00077 -0.00038 -0.00119 2.07522 A30 1.99113 -0.00003 -0.00011 -0.00048 -0.00064 1.99049 A31 1.75747 0.00008 0.00175 -0.00087 0.00125 1.75871 A32 1.75518 0.00007 0.00174 -0.00088 0.00121 1.75639 D1 3.11483 0.00009 0.00311 0.00116 0.00395 3.11879 D2 -0.00456 0.00007 0.00151 0.00083 0.00224 -0.00231 D3 -0.04061 0.00003 -0.00033 0.00187 0.00126 -0.03935 D4 3.12319 0.00001 -0.00193 0.00154 -0.00044 3.12274 D5 -1.05797 0.00003 0.00138 0.00124 0.00202 -1.05595 D6 2.10582 0.00001 -0.00022 0.00092 0.00032 2.10614 D7 2.28729 -0.00008 -0.00131 0.00084 -0.00124 2.28605 D8 -0.84109 -0.00003 0.00199 0.00015 0.00133 -0.83976 D9 0.08012 0.00004 0.00299 0.00018 0.00294 0.08306 D10 -2.23676 -0.00006 -0.00583 -0.00053 -0.00682 -2.24358 D11 2.08503 -0.00018 -0.00740 -0.00112 -0.00821 2.07682 D12 -0.23554 -0.00012 -0.00773 -0.00100 -0.00904 -0.24458 D13 3.11233 0.00014 0.00538 0.00162 0.00669 3.11902 D14 -1.06142 0.00006 0.00412 0.00093 0.00444 -1.05699 D15 -0.04241 0.00007 0.00305 0.00130 0.00407 -0.03834 D16 -0.00570 0.00010 0.00323 0.00042 0.00356 -0.00214 D17 2.10374 0.00003 0.00197 -0.00026 0.00130 2.10504 D18 3.12275 0.00003 0.00090 0.00010 0.00093 3.12369 D19 -0.02564 0.00000 -0.00482 -0.00046 -0.00545 -0.03108 D20 -2.13753 -0.00004 -0.00642 -0.00036 -0.00676 -2.14429 D21 2.14540 0.00003 -0.00556 0.00012 -0.00529 2.14011 D22 3.09337 0.00004 -0.00277 0.00068 -0.00245 3.09093 D23 0.98148 0.00000 -0.00437 0.00079 -0.00376 0.97772 D24 -1.01878 0.00006 -0.00351 0.00127 -0.00229 -1.02107 D25 2.08412 -0.00017 -0.00763 -0.00081 -0.00814 2.07598 D26 -2.23859 -0.00004 -0.00564 -0.00022 -0.00634 -2.24493 D27 -0.23572 -0.00012 -0.00775 -0.00100 -0.00905 -0.24477 D28 -0.84114 -0.00005 0.00091 0.00036 0.00050 -0.84064 D29 2.28792 -0.00012 -0.00133 0.00006 -0.00201 2.28591 D30 0.08005 0.00004 0.00298 0.00018 0.00293 0.08299 D31 -0.85606 -0.00004 0.00093 0.00229 0.00336 -0.85270 D32 1.24919 0.00006 0.00294 0.00236 0.00524 1.25443 D33 -3.02613 0.00002 0.00206 0.00218 0.00407 -3.02206 D34 -2.86397 0.00000 0.00190 0.00240 0.00456 -2.85942 D35 -0.75872 0.00010 0.00391 0.00248 0.00644 -0.75228 D36 1.24914 0.00006 0.00302 0.00230 0.00527 1.25441 D37 1.31431 -0.00013 -0.00056 0.00233 0.00222 1.31653 D38 -2.86363 -0.00003 0.00145 0.00241 0.00410 -2.85953 D39 -0.85576 -0.00006 0.00056 0.00223 0.00293 -0.85283 D40 2.14127 0.00004 -0.00225 -0.00055 -0.00263 2.13863 D41 -1.02160 0.00005 -0.00073 -0.00023 -0.00101 -1.02261 D42 -2.14165 -0.00003 -0.00308 -0.00097 -0.00403 -2.14568 D43 0.97867 -0.00001 -0.00156 -0.00066 -0.00240 0.97627 D44 -0.03019 0.00003 -0.00107 -0.00103 -0.00224 -0.03244 D45 3.09012 0.00005 0.00045 -0.00072 -0.00061 3.08951 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.012661 0.001800 NO RMS Displacement 0.003632 0.001200 NO Predicted change in Energy=-5.999675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347722 -0.694102 0.897530 2 1 0 1.645188 -1.683548 1.189231 3 6 0 1.760695 2.364395 -0.581465 4 6 0 2.286002 1.628235 -1.537104 5 1 0 3.194793 1.920805 -2.028104 6 6 0 -0.314545 0.844462 -0.241026 7 1 0 -0.428015 0.834490 -1.321592 8 1 0 -1.319477 0.931542 0.165730 9 6 0 0.478030 2.094973 0.177966 10 1 0 -0.165869 2.961307 0.044565 11 1 0 0.696408 2.044271 1.241136 12 6 0 0.242876 -0.488714 0.213363 13 1 0 2.005957 0.102741 1.181858 14 1 0 1.848049 0.704711 -1.860293 15 1 0 -0.367123 -1.334462 -0.056554 16 1 0 2.259229 3.274239 -0.291739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073583 0.000000 3 C 3.422334 4.419790 0.000000 4 C 3.493001 4.337217 1.315722 0.000000 5 H 4.336904 5.073842 2.084748 1.073582 0.000000 6 C 2.535078 3.503858 2.594748 3.009479 4.082599 7 H 3.227126 4.116178 2.771073 2.835906 3.847593 8 H 3.208146 4.083563 3.478337 4.047778 5.115680 9 C 3.008833 4.081928 1.514778 2.535364 3.503980 10 H 4.047286 5.115160 2.111839 3.207870 4.083215 11 H 2.835658 3.847013 2.134727 3.227772 4.116442 12 C 1.315657 2.084808 3.328026 3.423444 4.420833 13 H 1.071949 1.822372 2.878287 3.130225 3.875892 14 H 3.132505 3.878728 2.097041 1.071984 1.822296 15 H 2.064227 2.392329 4.299382 4.243663 5.212583 16 H 4.241808 5.210563 1.077169 2.064214 2.392076 6 7 8 9 10 6 C 0.000000 7 H 1.086554 0.000000 8 H 1.087622 1.736736 0.000000 9 C 1.538670 2.158334 2.141204 0.000000 10 H 2.141191 2.541349 2.337829 1.087628 0.000000 11 H 2.158326 3.048848 2.541350 1.086550 1.736738 12 C 1.514776 2.134725 2.111953 2.594608 3.478248 13 H 2.821255 3.567484 3.574624 2.703951 3.765855 14 H 2.705248 2.342543 3.766888 2.822105 3.574433 15 H 2.187352 2.511650 2.468028 3.539818 4.301670 16 H 3.539873 3.772831 4.301703 2.187227 2.468223 11 12 13 14 15 11 H 0.000000 12 C 2.770924 0.000000 13 H 2.342641 2.096725 0.000000 14 H 3.569251 2.881126 3.105154 0.000000 15 H 3.772391 1.077147 3.038212 3.509799 0.000000 16 H 2.510963 4.298909 3.506285 3.038404 5.309724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649220 -0.999958 -0.573026 2 1 0 2.458329 -1.703745 -0.624090 3 6 0 -1.629561 -0.048250 -0.335921 4 6 0 -1.650295 -0.998965 0.573384 5 1 0 -2.459720 -1.702449 0.623575 6 6 0 0.575959 1.025089 0.510447 7 1 0 0.167017 0.963851 1.515243 8 1 0 1.079604 1.987129 0.449249 9 6 0 -0.575164 1.025206 -0.510544 10 1 0 -1.078669 1.987319 -0.449252 11 1 0 -0.166222 0.964011 -1.515339 12 6 0 1.630007 -0.048673 0.335621 13 1 0 0.862103 -1.128688 -1.289231 14 1 0 -0.864761 -1.127287 1.291451 15 1 0 2.443756 0.016538 1.038334 16 1 0 -2.442441 0.016629 -1.039704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2818433 2.6139069 2.1722460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9262055366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687710545 A.U. after 9 cycles Convg = 0.2445D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062187 -0.000081060 0.000316499 2 1 0.000016897 0.000016506 -0.000016472 3 6 0.000015880 0.000097347 0.000110676 4 6 -0.000042126 0.000096708 -0.000326490 5 1 -0.000001703 -0.000022673 0.000005358 6 6 -0.000160563 -0.000235210 -0.000064090 7 1 0.000005209 -0.000036660 -0.000007301 8 1 -0.000016437 -0.000011954 0.000004275 9 6 0.000112347 0.000268720 0.000025496 10 1 -0.000006890 0.000022237 0.000006791 11 1 0.000043280 0.000007858 -0.000005913 12 6 -0.000170077 -0.000025316 -0.000100346 13 1 0.000045984 -0.000125830 0.000003136 14 1 0.000131424 0.000024239 0.000037697 15 1 -0.000014560 0.000033808 -0.000019973 16 1 -0.000020852 -0.000028719 0.000030657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326490 RMS 0.000102837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341576 RMS 0.000053791 Search for a local minimum. Step number 27 out of a maximum of 100 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 25 26 27 DE= -9.23D-06 DEPred=-6.00D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 3.24D-02 DXNew= 2.1213D+00 9.7061D-02 Trust test= 1.54D+00 RLast= 3.24D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00112 0.00385 0.00823 0.01116 0.01821 Eigenvalues --- 0.02033 0.02234 0.02769 0.03301 0.04054 Eigenvalues --- 0.04620 0.05187 0.06028 0.06390 0.08157 Eigenvalues --- 0.10225 0.10389 0.10541 0.11030 0.12174 Eigenvalues --- 0.12964 0.15307 0.15992 0.16081 0.18799 Eigenvalues --- 0.20762 0.27504 0.27918 0.34358 0.35311 Eigenvalues --- 0.37012 0.37219 0.37230 0.37231 0.37253 Eigenvalues --- 0.37303 0.37774 0.38867 0.42159 0.65015 Eigenvalues --- 0.68186 0.756941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.81930212D-07. DIIS coeffs: 1.29374 -0.23088 -0.10636 0.11443 -0.07093 Iteration 1 RMS(Cart)= 0.00189147 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02878 -0.00002 0.00002 -0.00003 -0.00001 2.02877 R2 2.48623 0.00021 -0.00014 0.00043 0.00031 2.48654 R3 2.02569 -0.00001 0.00002 0.00016 0.00019 2.02588 R4 5.91958 0.00011 0.00299 0.00913 0.01212 5.93170 R5 2.48635 0.00013 0.00010 0.00017 0.00027 2.48663 R6 2.86252 0.00000 -0.00029 0.00007 -0.00023 2.86229 R7 2.03556 -0.00003 0.00007 -0.00005 0.00002 2.03557 R8 2.02878 -0.00001 0.00002 -0.00001 0.00001 2.02879 R9 5.91527 0.00014 0.00300 0.00917 0.01216 5.92743 R10 2.02576 -0.00003 0.00008 0.00006 0.00016 2.02591 R11 2.05329 0.00001 0.00021 -0.00005 0.00015 2.05344 R12 2.05531 0.00002 -0.00007 0.00006 -0.00001 2.05530 R13 2.90767 0.00034 -0.00030 0.00005 -0.00027 2.90740 R14 2.86251 0.00000 -0.00028 0.00001 -0.00027 2.86224 R15 2.05532 0.00002 -0.00007 0.00008 0.00001 2.05533 R16 2.05328 0.00000 0.00021 -0.00006 0.00015 2.05344 R17 2.03551 -0.00001 0.00004 0.00000 0.00004 2.03556 A1 2.11513 0.00001 -0.00043 0.00011 -0.00033 2.11480 A2 2.02962 -0.00001 -0.00016 -0.00027 -0.00042 2.02920 A3 2.22245 0.00001 -0.00130 0.00098 -0.00032 2.22213 A4 2.13832 0.00000 0.00057 0.00015 0.00073 2.13905 A5 1.16647 0.00004 0.00067 -0.00155 -0.00088 1.16559 A6 1.37300 -0.00007 -0.00019 0.00049 0.00028 1.37329 A7 2.21768 -0.00001 0.00056 0.00012 0.00066 2.21834 A8 2.07507 0.00004 -0.00039 0.00026 -0.00011 2.07496 A9 1.99028 -0.00003 -0.00016 -0.00039 -0.00054 1.98974 A10 2.11493 0.00001 -0.00047 0.00021 -0.00025 2.11467 A11 1.16588 0.00005 0.00084 -0.00142 -0.00061 1.16527 A12 2.13872 0.00000 0.00070 0.00005 0.00074 2.13947 A13 2.22157 0.00000 -0.00140 0.00070 -0.00070 2.22087 A14 2.02943 0.00000 -0.00025 -0.00026 -0.00052 2.02892 A15 1.37502 -0.00008 -0.00020 0.00048 0.00027 1.37529 A16 1.85060 0.00000 -0.00029 -0.00003 -0.00032 1.85028 A17 1.90928 0.00002 -0.00012 0.00024 0.00012 1.90940 A18 1.90569 -0.00004 -0.00068 0.00008 -0.00061 1.90508 A19 1.88497 0.00001 0.00006 0.00018 0.00024 1.88522 A20 1.87370 -0.00001 0.00055 -0.00023 0.00033 1.87403 A21 2.03091 0.00002 0.00044 -0.00022 0.00021 2.03112 A22 2.03108 0.00003 0.00032 -0.00009 0.00018 2.03126 A23 1.87354 0.00000 0.00054 -0.00020 0.00037 1.87391 A24 1.90569 -0.00005 -0.00064 0.00001 -0.00062 1.90507 A25 1.88495 0.00000 0.00003 0.00020 0.00024 1.88519 A26 1.90927 0.00001 0.00001 0.00009 0.00011 1.90939 A27 1.85060 0.00000 -0.00030 -0.00001 -0.00031 1.85029 A28 2.21731 0.00000 0.00062 0.00009 0.00074 2.21805 A29 2.07522 0.00004 -0.00045 0.00034 -0.00012 2.07510 A30 1.99049 -0.00004 -0.00016 -0.00044 -0.00062 1.98987 A31 1.75871 0.00006 0.00000 -0.00053 -0.00054 1.75817 A32 1.75639 0.00008 -0.00001 -0.00048 -0.00051 1.75588 D1 3.11879 0.00002 0.00176 -0.00074 0.00103 3.11981 D2 -0.00231 0.00001 0.00108 -0.00018 0.00090 -0.00141 D3 -0.03935 -0.00002 0.00045 -0.00128 -0.00082 -0.04017 D4 3.12274 -0.00003 -0.00023 -0.00072 -0.00095 3.12179 D5 -1.05595 0.00004 0.00057 -0.00031 0.00030 -1.05565 D6 2.10614 0.00003 -0.00011 0.00026 0.00017 2.10631 D7 2.28605 -0.00001 -0.00068 0.00130 0.00064 2.28669 D8 -0.83976 0.00003 0.00058 0.00181 0.00241 -0.83735 D9 0.08306 0.00001 0.00091 0.00001 0.00092 0.08398 D10 -2.24358 0.00001 -0.00235 -0.00056 -0.00289 -2.24647 D11 2.07682 -0.00003 -0.00241 0.00045 -0.00195 2.07486 D12 -0.24458 -0.00005 -0.00286 -0.00040 -0.00326 -0.24783 D13 3.11902 0.00000 0.00183 -0.00016 0.00169 3.12071 D14 -1.05699 0.00002 0.00059 0.00000 0.00063 -1.05636 D15 -0.03834 -0.00004 0.00050 -0.00077 -0.00026 -0.03860 D16 -0.00214 0.00000 0.00145 -0.00022 0.00124 -0.00090 D17 2.10504 0.00002 0.00022 -0.00006 0.00017 2.10521 D18 3.12369 -0.00004 0.00013 -0.00083 -0.00071 3.12297 D19 -0.03108 0.00001 -0.00068 0.00034 -0.00034 -0.03142 D20 -2.14429 -0.00001 -0.00135 0.00029 -0.00106 -2.14535 D21 2.14011 0.00001 -0.00096 0.00040 -0.00057 2.13953 D22 3.09093 0.00001 -0.00032 0.00041 0.00010 3.09102 D23 0.97772 -0.00001 -0.00099 0.00036 -0.00062 0.97710 D24 -1.02107 0.00001 -0.00060 0.00046 -0.00014 -1.02121 D25 2.07598 -0.00003 -0.00233 0.00024 -0.00210 2.07388 D26 -2.24493 0.00002 -0.00219 -0.00052 -0.00271 -2.24764 D27 -0.24477 -0.00005 -0.00287 -0.00040 -0.00326 -0.24802 D28 -0.84064 0.00001 0.00045 0.00157 0.00206 -0.83858 D29 2.28591 -0.00002 -0.00081 0.00099 0.00020 2.28611 D30 0.08299 0.00001 0.00091 0.00001 0.00092 0.08391 D31 -0.85270 -0.00001 0.00125 0.00175 0.00299 -0.84971 D32 1.25443 0.00001 0.00219 0.00159 0.00378 1.25821 D33 -3.02206 0.00003 0.00186 0.00174 0.00360 -3.01846 D34 -2.85942 -0.00002 0.00161 0.00157 0.00318 -2.85624 D35 -0.75228 0.00000 0.00256 0.00141 0.00396 -0.74832 D36 1.25441 0.00001 0.00223 0.00155 0.00379 1.25820 D37 1.31653 -0.00003 0.00056 0.00189 0.00242 1.31895 D38 -2.85953 -0.00001 0.00151 0.00172 0.00321 -2.85632 D39 -0.85283 0.00000 0.00117 0.00187 0.00303 -0.84980 D40 2.13863 0.00001 -0.00119 0.00113 -0.00007 2.13857 D41 -1.02261 0.00002 -0.00054 0.00059 0.00006 -1.02255 D42 -2.14568 -0.00001 -0.00158 0.00101 -0.00058 -2.14626 D43 0.97627 0.00000 -0.00093 0.00048 -0.00045 0.97581 D44 -0.03244 0.00000 -0.00079 0.00091 0.00013 -0.03231 D45 3.08951 0.00001 -0.00014 0.00038 0.00025 3.08976 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005643 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-1.877965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346488 -0.695299 0.900021 2 1 0 1.642822 -1.685230 1.191209 3 6 0 1.760179 2.365208 -0.582726 4 6 0 2.285787 1.630234 -1.539309 5 1 0 3.194786 1.923614 -2.029454 6 6 0 -0.313957 0.844191 -0.240998 7 1 0 -0.426082 0.833099 -1.321776 8 1 0 -1.319502 0.931950 0.164081 9 6 0 0.478526 2.094661 0.177774 10 1 0 -0.165935 2.960897 0.046428 11 1 0 0.698720 2.043252 1.240619 12 6 0 0.242427 -0.488846 0.214594 13 1 0 2.006159 0.100379 1.184655 14 1 0 1.849357 0.706166 -1.863279 15 1 0 -0.368037 -1.334112 -0.055879 16 1 0 2.258183 3.275182 -0.292458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073577 0.000000 3 C 3.425841 4.423423 0.000000 4 C 3.498674 4.342975 1.315865 0.000000 5 H 4.342435 5.079864 2.084735 1.073589 0.000000 6 C 2.535554 3.504022 2.594670 3.010339 4.083504 7 H 3.227133 4.115512 2.770071 2.834956 3.847170 8 H 3.208902 4.084114 3.477987 4.048116 5.116033 9 C 3.009797 4.082917 1.514659 2.535795 3.504165 10 H 4.047692 5.115527 2.112013 3.208764 4.084077 11 H 2.834655 3.846472 2.134230 3.227594 4.115584 12 C 1.315821 2.084758 3.329403 3.426660 4.424042 13 H 1.072048 1.822213 2.883330 3.136659 3.881690 14 H 3.138919 3.884756 2.097662 1.072067 1.822079 15 H 2.064321 2.392084 4.300214 4.246256 5.215504 16 H 4.244752 5.213984 1.077180 2.064281 2.391885 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.087618 1.736589 0.000000 9 C 1.538530 2.158357 2.141260 0.000000 10 H 2.141253 2.543066 2.336918 1.087633 0.000000 11 H 2.158344 3.048855 2.543059 1.086632 1.736604 12 C 1.514634 2.134216 2.112069 2.594534 3.477897 13 H 2.822885 3.568595 3.576745 2.706406 3.767773 14 H 2.707540 2.342426 3.768665 2.823648 3.576617 15 H 2.186824 2.510511 2.467530 3.539455 4.300977 16 H 3.539529 3.772075 4.301046 2.186762 2.467786 11 12 13 14 15 11 H 0.000000 12 C 2.769919 0.000000 13 H 2.342494 2.097369 0.000000 14 H 3.570146 2.885799 3.111506 0.000000 15 H 3.771666 1.077170 3.038667 3.513725 0.000000 16 H 2.509960 4.299801 3.510663 3.038826 5.310235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652399 -0.999211 -0.572841 2 1 0 2.462222 -1.702294 -0.622124 3 6 0 -1.630198 -0.047846 -0.336524 4 6 0 -1.653276 -0.998379 0.573122 5 1 0 -2.463085 -1.701566 0.621406 6 6 0 0.575403 1.024306 0.510899 7 1 0 0.165740 0.961291 1.515379 8 1 0 1.078028 1.986999 0.451708 9 6 0 -0.574719 1.024399 -0.511008 10 1 0 -1.077155 1.987209 -0.451824 11 1 0 -0.165054 0.961292 -1.515478 12 6 0 1.630504 -0.048264 0.336337 13 1 0 0.866513 -1.129739 -1.290219 14 1 0 -0.868956 -1.128354 1.292341 15 1 0 2.443098 0.017540 1.040366 16 1 0 -2.442037 0.017594 -1.041471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2850212 2.6092953 2.1701320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8808962838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687713040 A.U. after 8 cycles Convg = 0.5853D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030080 -0.000037374 0.000075844 2 1 -0.000009629 0.000009725 0.000028617 3 6 0.000093869 0.000036942 -0.000037819 4 6 -0.000008059 0.000056465 -0.000110520 5 1 -0.000038043 0.000027759 -0.000038012 6 6 -0.000176617 -0.000221624 -0.000202111 7 1 0.000005943 0.000010265 0.000034887 8 1 0.000002589 -0.000038431 0.000048295 9 6 0.000118970 0.000279828 0.000143219 10 1 0.000017072 0.000019717 -0.000041223 11 1 -0.000003125 -0.000008814 -0.000041606 12 6 -0.000046531 -0.000100318 0.000045588 13 1 -0.000073972 -0.000102638 -0.000003520 14 1 0.000055808 0.000096699 0.000085811 15 1 0.000020240 0.000009908 0.000012581 16 1 0.000011404 -0.000038109 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279828 RMS 0.000083629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000352429 RMS 0.000048625 Search for a local minimum. Step number 28 out of a maximum of 100 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 25 26 27 28 DE= -2.50D-06 DEPred=-1.88D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 2.1213D+00 6.5248D-02 Trust test= 1.33D+00 RLast= 2.17D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00104 0.00311 0.00822 0.00970 0.01871 Eigenvalues --- 0.02034 0.02219 0.03087 0.03301 0.03941 Eigenvalues --- 0.04614 0.05175 0.05958 0.06388 0.07686 Eigenvalues --- 0.10229 0.10395 0.10517 0.10966 0.12424 Eigenvalues --- 0.12969 0.15298 0.16068 0.16084 0.18881 Eigenvalues --- 0.20759 0.27505 0.28185 0.33301 0.35308 Eigenvalues --- 0.36985 0.37220 0.37232 0.37233 0.37253 Eigenvalues --- 0.37306 0.37912 0.38419 0.42146 0.64949 Eigenvalues --- 0.68189 0.776021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.24037161D-07. DIIS coeffs: 1.99056 -0.89970 -0.29705 0.29554 -0.08936 Iteration 1 RMS(Cart)= 0.00258285 RMS(Int)= 0.00008465 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00008464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008464 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02877 0.00000 -0.00003 0.00000 -0.00003 2.02873 R2 2.48654 0.00000 0.00029 -0.00020 0.00015 2.48669 R3 2.02588 -0.00005 0.00011 -0.00019 -0.00004 2.02584 R4 5.93170 0.00008 0.01442 0.00391 0.01832 5.95002 R5 2.48663 -0.00006 0.00018 -0.00018 0.00007 2.48669 R6 2.86229 0.00003 0.00017 -0.00003 0.00012 2.86241 R7 2.03557 -0.00003 -0.00010 0.00008 -0.00002 2.03555 R8 2.02879 -0.00001 0.00000 -0.00004 -0.00004 2.02875 R9 5.92743 0.00011 0.01447 0.00395 0.01841 5.94584 R10 2.02591 -0.00006 0.00008 -0.00019 -0.00008 2.02583 R11 2.05344 -0.00004 0.00003 -0.00007 -0.00004 2.05340 R12 2.05530 0.00001 0.00006 -0.00003 0.00004 2.05534 R13 2.90740 0.00035 0.00022 0.00039 0.00052 2.90792 R14 2.86224 0.00005 0.00022 -0.00005 0.00014 2.86239 R15 2.05533 0.00001 0.00009 -0.00006 0.00002 2.05535 R16 2.05344 -0.00004 0.00002 -0.00006 -0.00004 2.05340 R17 2.03556 -0.00002 -0.00007 0.00008 0.00000 2.03556 A1 2.11480 -0.00002 0.00032 -0.00025 -0.00004 2.11476 A2 2.02920 0.00000 -0.00051 0.00035 -0.00006 2.02914 A3 2.22213 0.00004 0.00068 0.00053 0.00108 2.22321 A4 2.13905 0.00001 0.00018 -0.00011 0.00009 2.13914 A5 1.16559 0.00004 -0.00184 -0.00053 -0.00235 1.16324 A6 1.37329 -0.00007 0.00161 -0.00017 0.00133 1.37462 A7 2.21834 -0.00001 0.00037 -0.00003 0.00034 2.21867 A8 2.07496 -0.00001 0.00014 -0.00017 -0.00002 2.07493 A9 1.98974 0.00002 -0.00051 0.00019 -0.00032 1.98942 A10 2.11467 -0.00002 0.00049 -0.00031 0.00007 2.11474 A11 1.16527 0.00005 -0.00189 -0.00049 -0.00234 1.16293 A12 2.13947 0.00001 0.00005 -0.00015 -0.00007 2.13940 A13 2.22087 0.00004 0.00034 0.00054 0.00077 2.22164 A14 2.02892 0.00002 -0.00055 0.00045 -0.00001 2.02891 A15 1.37529 -0.00008 0.00159 -0.00019 0.00129 1.37659 A16 1.85028 0.00001 -0.00015 0.00013 -0.00004 1.85024 A17 1.90940 -0.00001 0.00036 -0.00031 0.00008 1.90948 A18 1.90508 0.00000 -0.00020 0.00006 -0.00010 1.90498 A19 1.88522 0.00002 -0.00010 -0.00004 -0.00006 1.88516 A20 1.87403 -0.00003 -0.00034 -0.00012 -0.00036 1.87366 A21 2.03112 0.00000 0.00036 0.00027 0.00043 2.03155 A22 2.03126 0.00001 0.00024 0.00040 0.00045 2.03172 A23 1.87391 -0.00002 -0.00018 -0.00015 -0.00025 1.87366 A24 1.90507 -0.00001 -0.00025 0.00003 -0.00019 1.90489 A25 1.88519 0.00002 0.00002 -0.00011 0.00000 1.88519 A26 1.90939 -0.00001 0.00029 -0.00036 -0.00005 1.90934 A27 1.85029 0.00001 -0.00016 0.00018 -0.00001 1.85029 A28 2.21805 0.00000 0.00070 -0.00016 0.00050 2.21855 A29 2.07510 -0.00001 0.00000 -0.00009 -0.00008 2.07502 A30 1.98987 0.00001 -0.00069 0.00024 -0.00043 1.98945 A31 1.75817 0.00007 -0.00138 0.00018 -0.00129 1.75689 A32 1.75588 0.00009 -0.00134 0.00020 -0.00123 1.75465 D1 3.11981 0.00001 0.00053 -0.00068 -0.00008 3.11974 D2 -0.00141 -0.00001 0.00016 0.00001 0.00019 -0.00122 D3 -0.04017 0.00001 0.00054 -0.00096 -0.00034 -0.04051 D4 3.12179 -0.00001 0.00018 -0.00028 -0.00007 3.12173 D5 -1.05565 0.00008 0.00028 -0.00026 0.00015 -1.05550 D6 2.10631 0.00006 -0.00009 0.00042 0.00042 2.10674 D7 2.28669 0.00002 0.00076 0.00047 0.00146 2.28815 D8 -0.83735 0.00002 0.00074 0.00075 0.00171 -0.83564 D9 0.08398 0.00000 -0.00037 -0.00008 -0.00037 0.08361 D10 -2.24647 0.00003 -0.00058 -0.00035 -0.00076 -2.24723 D11 2.07486 0.00003 0.00069 0.00039 0.00098 2.07584 D12 -0.24783 -0.00001 0.00020 0.00004 0.00031 -0.24753 D13 3.12071 -0.00003 -0.00009 -0.00017 -0.00019 3.12052 D14 -1.05636 0.00005 -0.00077 0.00030 -0.00034 -1.05670 D15 -0.03860 -0.00003 -0.00047 -0.00035 -0.00074 -0.03933 D16 -0.00090 -0.00003 -0.00034 0.00045 0.00014 -0.00076 D17 2.10521 0.00004 -0.00102 0.00091 -0.00001 2.10520 D18 3.12297 -0.00003 -0.00071 0.00027 -0.00041 3.12256 D19 -0.03142 0.00002 0.00181 0.00040 0.00225 -0.02917 D20 -2.14535 0.00000 0.00176 0.00039 0.00215 -2.14320 D21 2.13953 0.00000 0.00217 0.00025 0.00238 2.14191 D22 3.09102 0.00002 0.00205 -0.00020 0.00194 3.09296 D23 0.97710 0.00000 0.00200 -0.00021 0.00184 0.97894 D24 -1.02121 0.00000 0.00241 -0.00035 0.00207 -1.01914 D25 2.07388 0.00002 0.00058 0.00033 0.00080 2.07468 D26 -2.24764 0.00003 -0.00046 -0.00046 -0.00074 -2.24838 D27 -0.24802 -0.00001 0.00021 0.00004 0.00031 -0.24771 D28 -0.83858 0.00001 0.00074 0.00068 0.00163 -0.83696 D29 2.28611 0.00001 0.00038 0.00050 0.00110 2.28721 D30 0.08391 0.00000 -0.00036 -0.00008 -0.00036 0.08354 D31 -0.84971 -0.00001 0.00145 0.00013 0.00155 -0.84816 D32 1.25821 -0.00001 0.00139 0.00012 0.00153 1.25974 D33 -3.01846 0.00001 0.00136 0.00009 0.00150 -3.01696 D34 -2.85624 -0.00003 0.00149 0.00016 0.00159 -2.85465 D35 -0.74832 -0.00003 0.00143 0.00015 0.00156 -0.74676 D36 1.25820 -0.00001 0.00140 0.00011 0.00153 1.25973 D37 1.31895 -0.00001 0.00175 0.00017 0.00181 1.32076 D38 -2.85632 -0.00002 0.00169 0.00016 0.00179 -2.85453 D39 -0.84980 0.00000 0.00167 0.00012 0.00176 -0.84804 D40 2.13857 -0.00001 0.00096 0.00108 0.00200 2.14057 D41 -1.02255 0.00001 0.00131 0.00042 0.00174 -1.02080 D42 -2.14626 -0.00001 0.00051 0.00120 0.00171 -2.14455 D43 0.97581 0.00001 0.00087 0.00054 0.00145 0.97727 D44 -0.03231 0.00000 0.00037 0.00123 0.00164 -0.03066 D45 3.08976 0.00002 0.00073 0.00057 0.00139 3.09115 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.009460 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-1.002937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344800 -0.696982 0.903489 2 1 0 1.639923 -1.687150 1.195033 3 6 0 1.760725 2.365940 -0.583657 4 6 0 2.285441 1.633182 -1.542477 5 1 0 3.194063 1.927538 -2.032687 6 6 0 -0.313006 0.843438 -0.241116 7 1 0 -0.424609 0.831622 -1.321919 8 1 0 -1.318767 0.931637 0.163383 9 6 0 0.479552 2.094291 0.177385 10 1 0 -0.165268 2.960369 0.046653 11 1 0 0.700467 2.042730 1.240054 12 6 0 0.242319 -0.489739 0.215611 13 1 0 2.004416 0.098161 1.189661 14 1 0 1.848829 0.709772 -1.867933 15 1 0 -0.368022 -1.334642 -0.056275 16 1 0 2.259060 3.275179 -0.291702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 C 3.430173 4.427852 0.000000 4 C 3.506739 4.351467 1.315902 0.000000 5 H 4.350748 5.089155 2.084789 1.073567 0.000000 6 C 2.536008 3.504331 2.595324 3.011506 4.084671 7 H 3.227984 4.116012 2.770352 2.834699 3.847208 8 H 3.208543 4.083650 3.478299 4.048758 5.116657 9 C 3.011160 4.084283 1.514722 2.536096 3.504397 10 H 4.048541 5.116339 2.111891 3.208229 4.083565 11 H 2.834513 3.846636 2.134136 3.228367 4.116081 12 C 1.315899 2.084792 3.331560 3.431037 4.428416 13 H 1.072026 1.822147 2.889095 3.146402 3.891711 14 H 3.148615 3.894950 2.097623 1.072025 1.822019 15 H 2.064345 2.392045 4.301628 4.249428 5.218858 16 H 4.247636 5.217128 1.077168 2.064289 2.391944 6 7 8 9 10 6 C 0.000000 7 H 1.086615 0.000000 8 H 1.087637 1.736561 0.000000 9 C 1.538806 2.158646 2.141474 0.000000 10 H 2.141502 2.543975 2.336651 1.087646 0.000000 11 H 2.158539 3.048981 2.543826 1.086613 1.736596 12 C 1.514710 2.134194 2.111878 2.595178 3.478206 13 H 2.823652 3.570177 3.576518 2.708219 3.769116 14 H 2.708862 2.341260 3.769501 2.824029 3.575949 15 H 2.186602 2.509533 2.467425 3.539853 4.301025 16 H 3.539979 3.772851 4.301179 2.186593 2.467987 11 12 13 14 15 11 H 0.000000 12 C 2.769979 0.000000 13 H 2.341831 2.097472 0.000000 14 H 3.571427 2.891514 3.122044 0.000000 15 H 3.772105 1.077172 3.038708 3.517976 0.000000 16 H 2.508868 4.301072 3.514644 3.038768 5.311067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656688 -0.998072 -0.572698 2 1 0 2.467425 -1.700158 -0.620748 3 6 0 -1.630970 -0.048146 -0.338103 4 6 0 -1.657537 -0.997030 0.573221 5 1 0 -2.468047 -1.699446 0.620467 6 6 0 0.574937 1.023222 0.511516 7 1 0 0.164406 0.959499 1.515576 8 1 0 1.077076 1.986248 0.453283 9 6 0 -0.574382 1.023238 -0.511709 10 1 0 -1.076393 1.986351 -0.453638 11 1 0 -0.163716 0.959310 -1.515698 12 6 0 1.631314 -0.048329 0.337761 13 1 0 0.872809 -1.128714 -1.292217 14 1 0 -0.875198 -1.126620 1.294601 15 1 0 2.442087 0.017462 1.043890 16 1 0 -2.440753 0.016771 -1.045442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2894828 2.6023726 2.1673596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8131210112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715258 A.U. after 9 cycles Convg = 0.2488D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047239 0.000028163 -0.000057866 2 1 -0.000011241 0.000001832 0.000034628 3 6 0.000079310 -0.000017135 -0.000067712 4 6 -0.000032502 0.000035399 0.000031090 5 1 -0.000030819 0.000035084 -0.000041786 6 6 -0.000102759 -0.000148920 -0.000166237 7 1 0.000005897 0.000019961 0.000032585 8 1 0.000011504 -0.000012971 0.000038571 9 6 0.000098680 0.000171926 0.000133507 10 1 0.000006009 0.000001559 -0.000035587 11 1 -0.000018727 -0.000006965 -0.000034030 12 6 0.000036992 -0.000079056 0.000067142 13 1 -0.000062082 -0.000059025 0.000002565 14 1 0.000019120 0.000058111 0.000054971 15 1 0.000028968 -0.000004466 0.000021748 16 1 0.000018889 -0.000023498 -0.000013589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171926 RMS 0.000060960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207311 RMS 0.000033711 Search for a local minimum. Step number 29 out of a maximum of 100 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 25 26 27 28 29 DE= -2.22D-06 DEPred=-1.00D-06 R= 2.21D+00 SS= 1.41D+00 RLast= 2.79D-02 DXNew= 2.1213D+00 8.3598D-02 Trust test= 2.21D+00 RLast= 2.79D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00090 0.00267 0.00813 0.00931 0.01936 Eigenvalues --- 0.02035 0.02311 0.03025 0.03305 0.03581 Eigenvalues --- 0.04347 0.05175 0.06205 0.06386 0.07230 Eigenvalues --- 0.10232 0.10344 0.10457 0.10976 0.12434 Eigenvalues --- 0.12968 0.15296 0.16080 0.16229 0.18815 Eigenvalues --- 0.20764 0.27089 0.27506 0.29649 0.35323 Eigenvalues --- 0.37001 0.37220 0.37229 0.37233 0.37240 Eigenvalues --- 0.37253 0.37591 0.38086 0.40811 0.64903 Eigenvalues --- 0.68240 0.801471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.58300491D-07. DIIS coeffs: 1.99629 -1.26673 0.16405 0.10002 0.00636 Iteration 1 RMS(Cart)= 0.00231886 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 0.00000 -0.00003 0.00003 0.00000 2.02873 R2 2.48669 -0.00010 0.00007 -0.00016 -0.00009 2.48660 R3 2.02584 -0.00004 -0.00011 -0.00001 -0.00012 2.02572 R4 5.95002 0.00002 0.01385 0.00078 0.01463 5.96465 R5 2.48669 -0.00011 -0.00001 -0.00013 -0.00014 2.48656 R6 2.86241 0.00002 0.00025 -0.00003 0.00022 2.86263 R7 2.03555 -0.00001 -0.00004 0.00001 -0.00003 2.03552 R8 2.02875 0.00000 -0.00005 0.00003 -0.00001 2.02873 R9 5.94584 0.00005 0.01392 0.00080 0.01472 5.96056 R10 2.02583 -0.00004 -0.00015 0.00004 -0.00011 2.02573 R11 2.05340 -0.00003 -0.00015 -0.00001 -0.00016 2.05324 R12 2.05534 0.00000 0.00005 -0.00002 0.00003 2.05536 R13 2.90792 0.00021 0.00072 0.00011 0.00083 2.90875 R14 2.86239 0.00004 0.00030 -0.00003 0.00027 2.86266 R15 2.05535 0.00000 0.00003 -0.00002 0.00001 2.05537 R16 2.05340 -0.00004 -0.00015 -0.00001 -0.00016 2.05324 R17 2.03556 -0.00002 -0.00001 -0.00002 -0.00004 2.03552 A1 2.11476 -0.00002 0.00016 -0.00002 0.00015 2.11491 A2 2.02914 0.00000 0.00009 -0.00016 -0.00007 2.02907 A3 2.22321 0.00003 0.00156 0.00022 0.00178 2.22499 A4 2.13914 0.00002 -0.00025 0.00018 -0.00007 2.13907 A5 1.16324 0.00002 -0.00230 -0.00005 -0.00234 1.16089 A6 1.37462 -0.00003 0.00127 -0.00002 0.00125 1.37587 A7 2.21867 -0.00001 -0.00007 -0.00001 -0.00008 2.21859 A8 2.07493 -0.00002 0.00015 -0.00016 -0.00001 2.07493 A9 1.98942 0.00003 -0.00009 0.00016 0.00007 1.98949 A10 2.11474 -0.00002 0.00027 -0.00012 0.00015 2.11490 A11 1.16293 0.00002 -0.00247 -0.00005 -0.00251 1.16042 A12 2.13940 0.00002 -0.00047 0.00025 -0.00022 2.13919 A13 2.22164 0.00004 0.00142 0.00031 0.00173 2.22337 A14 2.02891 0.00001 0.00020 -0.00013 0.00007 2.02897 A15 1.37659 -0.00004 0.00124 -0.00003 0.00121 1.37780 A16 1.85024 0.00001 0.00016 0.00004 0.00020 1.85044 A17 1.90948 -0.00001 0.00007 -0.00002 0.00005 1.90953 A18 1.90498 0.00002 0.00025 0.00009 0.00033 1.90531 A19 1.88516 0.00001 -0.00013 -0.00020 -0.00034 1.88482 A20 1.87366 -0.00002 -0.00058 0.00016 -0.00042 1.87324 A21 2.03155 -0.00001 0.00022 -0.00006 0.00016 2.03171 A22 2.03172 -0.00001 0.00026 -0.00015 0.00011 2.03183 A23 1.87366 -0.00001 -0.00046 0.00008 -0.00037 1.87329 A24 1.90489 0.00002 0.00015 0.00019 0.00033 1.90522 A25 1.88519 0.00001 -0.00006 -0.00021 -0.00027 1.88492 A26 1.90934 -0.00001 -0.00010 0.00010 0.00000 1.90934 A27 1.85029 0.00001 0.00019 0.00000 0.00019 1.85048 A28 2.21855 -0.00001 0.00010 -0.00008 0.00002 2.21857 A29 2.07502 -0.00003 0.00009 -0.00017 -0.00008 2.07494 A30 1.98945 0.00004 -0.00019 0.00025 0.00005 1.98950 A31 1.75689 0.00003 -0.00110 -0.00001 -0.00111 1.75578 A32 1.75465 0.00004 -0.00104 -0.00002 -0.00106 1.75359 D1 3.11974 0.00000 -0.00078 -0.00014 -0.00092 3.11882 D2 -0.00122 -0.00001 -0.00032 0.00003 -0.00029 -0.00150 D3 -0.04051 0.00001 -0.00021 -0.00014 -0.00035 -0.04086 D4 3.12173 0.00000 0.00025 0.00003 0.00028 3.12201 D5 -1.05550 0.00005 0.00001 0.00010 0.00011 -1.05539 D6 2.10674 0.00004 0.00047 0.00027 0.00074 2.10748 D7 2.28815 0.00002 0.00149 0.00038 0.00187 2.29002 D8 -0.83564 0.00001 0.00094 0.00038 0.00132 -0.83432 D9 0.08361 0.00000 -0.00087 0.00016 -0.00070 0.08290 D10 -2.24723 0.00002 0.00073 -0.00033 0.00040 -2.24683 D11 2.07584 0.00003 0.00225 -0.00024 0.00201 2.07785 D12 -0.24753 0.00000 0.00200 -0.00052 0.00149 -0.24604 D13 3.12052 -0.00003 -0.00142 -0.00014 -0.00156 3.11897 D14 -1.05670 0.00004 -0.00089 0.00022 -0.00067 -1.05737 D15 -0.03933 -0.00001 -0.00113 -0.00010 -0.00123 -0.04056 D16 -0.00076 -0.00002 -0.00064 0.00001 -0.00062 -0.00139 D17 2.10520 0.00004 -0.00010 0.00037 0.00027 2.10547 D18 3.12256 -0.00001 -0.00034 0.00005 -0.00029 3.12227 D19 -0.02917 0.00001 0.00278 -0.00031 0.00247 -0.02670 D20 -2.14320 0.00001 0.00302 0.00000 0.00302 -2.14017 D21 2.14191 0.00000 0.00296 -0.00014 0.00283 2.14474 D22 3.09296 0.00001 0.00203 -0.00046 0.00157 3.09453 D23 0.97894 0.00001 0.00227 -0.00015 0.00213 0.98106 D24 -1.01914 0.00000 0.00221 -0.00029 0.00193 -1.01721 D25 2.07468 0.00004 0.00210 -0.00014 0.00197 2.07665 D26 -2.24838 0.00001 0.00064 -0.00037 0.00027 -2.24811 D27 -0.24771 0.00000 0.00200 -0.00052 0.00149 -0.24622 D28 -0.83696 0.00002 0.00105 0.00044 0.00149 -0.83546 D29 2.28721 0.00003 0.00133 0.00047 0.00181 2.28902 D30 0.08354 0.00000 -0.00087 0.00016 -0.00070 0.08284 D31 -0.84816 0.00000 0.00046 0.00059 0.00105 -0.84711 D32 1.25974 -0.00001 0.00000 0.00043 0.00044 1.26017 D33 -3.01696 0.00000 0.00015 0.00037 0.00052 -3.01645 D34 -2.85465 -0.00001 0.00031 0.00066 0.00097 -2.85368 D35 -0.74676 -0.00002 -0.00014 0.00050 0.00035 -0.74640 D36 1.25973 -0.00001 0.00000 0.00043 0.00044 1.26016 D37 1.32076 0.00001 0.00102 0.00065 0.00167 1.32243 D38 -2.85453 0.00000 0.00057 0.00049 0.00105 -2.85347 D39 -0.84804 0.00001 0.00071 0.00042 0.00114 -0.84691 D40 2.14057 -0.00001 0.00209 -0.00021 0.00188 2.14244 D41 -1.02080 0.00000 0.00165 -0.00038 0.00127 -1.01954 D42 -2.14455 0.00001 0.00209 -0.00003 0.00206 -2.14249 D43 0.97727 0.00002 0.00165 -0.00020 0.00145 0.97872 D44 -0.03066 0.00000 0.00162 -0.00021 0.00141 -0.02926 D45 3.09115 0.00001 0.00118 -0.00038 0.00080 3.09195 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007954 0.001800 NO RMS Displacement 0.002319 0.001200 NO Predicted change in Energy=-6.258944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343300 -0.698106 0.906321 2 1 0 1.637487 -1.688204 1.199045 3 6 0 1.761629 2.366320 -0.583952 4 6 0 2.284819 1.635590 -1.545050 5 1 0 3.192578 1.930904 -2.036264 6 6 0 -0.312007 0.842693 -0.241606 7 1 0 -0.423098 0.830818 -1.322376 8 1 0 -1.317859 0.931261 0.162622 9 6 0 0.480667 2.093848 0.177379 10 1 0 -0.164389 2.959759 0.046640 11 1 0 0.701492 2.042040 1.239969 12 6 0 0.242401 -0.490708 0.216054 13 1 0 2.002334 0.096940 1.193871 14 1 0 1.847473 0.713001 -1.871659 15 1 0 -0.367548 -1.335533 -0.056878 16 1 0 2.260644 3.274722 -0.290614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 C 3.433165 4.430989 0.000000 4 C 3.513091 4.358521 1.315829 0.000000 5 H 4.357790 5.097400 2.084806 1.073559 0.000000 6 C 2.536107 3.504489 2.595883 3.011836 4.084987 7 H 3.228755 4.116922 2.770572 2.833735 3.846160 8 H 3.207755 4.082872 3.478507 4.048643 5.116486 9 C 3.011727 4.084845 1.514836 2.536085 3.504458 10 H 4.048722 5.116479 2.111720 3.207105 4.082433 11 H 2.834014 3.846100 2.134416 3.229312 4.117228 12 C 1.315850 2.084834 3.333267 3.434254 4.431781 13 H 1.071965 1.822055 2.892867 3.154192 3.900497 14 H 3.156356 3.903729 2.097385 1.071968 1.822003 15 H 2.064235 2.392046 4.302896 4.251738 5.221310 16 H 4.249415 5.219008 1.077152 2.064207 2.391995 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 1.087650 1.736636 0.000000 9 C 1.539243 2.159004 2.141617 0.000000 10 H 2.141692 2.544312 2.336396 1.087654 0.000000 11 H 2.158860 3.049159 2.544068 1.086529 1.736660 12 C 1.514852 2.134499 2.111696 2.595803 3.478491 13 H 2.823635 3.571106 3.575367 2.708573 3.769158 14 H 2.708735 2.339035 3.768987 2.823730 3.574266 15 H 2.186750 2.509511 2.467717 3.540480 4.301339 16 H 3.540579 3.773549 4.301501 2.186732 2.468547 11 12 13 14 15 11 H 0.000000 12 C 2.770195 0.000000 13 H 2.340455 2.097337 0.000000 14 H 3.572372 2.895464 3.130652 0.000000 15 H 3.772619 1.077153 3.038535 3.520829 0.000000 16 H 2.508613 4.302148 3.516918 3.038557 5.311918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659992 -0.996825 -0.572698 2 1 0 2.471620 -1.697886 -0.620675 3 6 0 -1.631437 -0.048739 -0.339792 4 6 0 -1.660859 -0.995548 0.573495 5 1 0 -2.472258 -1.696912 0.620918 6 6 0 0.574417 1.022113 0.512315 7 1 0 0.162792 0.958012 1.515810 8 1 0 1.076202 1.985371 0.454623 9 6 0 -0.574011 1.022114 -0.512566 10 1 0 -1.075881 1.985335 -0.454930 11 1 0 -0.162187 0.958046 -1.515981 12 6 0 1.631940 -0.048614 0.339207 13 1 0 0.877704 -1.126915 -1.293954 14 1 0 -0.880072 -1.124171 1.296644 15 1 0 2.441370 0.016825 1.046879 16 1 0 -2.439545 0.015283 -1.049101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939162 2.5967850 2.1656737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7668531111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716120 A.U. after 8 cycles Convg = 0.8983D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017871 0.000029710 -0.000037580 2 1 -0.000006267 -0.000001842 0.000003602 3 6 -0.000009179 -0.000002471 0.000000730 4 6 -0.000007661 -0.000011918 0.000013589 5 1 -0.000004940 0.000011089 -0.000007217 6 6 -0.000003994 -0.000046273 -0.000009178 7 1 -0.000001843 0.000008347 0.000003988 8 1 0.000004122 0.000001127 0.000003201 9 6 0.000045027 0.000020052 0.000011527 10 1 -0.000001185 -0.000002481 -0.000006657 11 1 -0.000008768 -0.000000522 -0.000003666 12 6 0.000010717 0.000003484 0.000012867 13 1 -0.000014559 -0.000013949 0.000009063 14 1 0.000002932 0.000011029 0.000010165 15 1 0.000009393 -0.000002417 0.000005069 16 1 0.000004076 -0.000002965 -0.000009504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046273 RMS 0.000014186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039848 RMS 0.000007635 Search for a local minimum. Step number 30 out of a maximum of 100 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 25 26 27 28 29 30 DE= -8.62D-07 DEPred=-6.26D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.33D-02 DXMaxT set to 1.26D+00 Eigenvalues --- 0.00089 0.00281 0.00814 0.00928 0.01789 Eigenvalues --- 0.02034 0.02288 0.02539 0.03296 0.03647 Eigenvalues --- 0.04313 0.05179 0.06054 0.06389 0.07322 Eigenvalues --- 0.10231 0.10364 0.10520 0.10951 0.12175 Eigenvalues --- 0.12967 0.15303 0.16081 0.16194 0.18631 Eigenvalues --- 0.20784 0.26530 0.27505 0.28975 0.35338 Eigenvalues --- 0.37023 0.37142 0.37221 0.37232 0.37237 Eigenvalues --- 0.37253 0.37496 0.38020 0.40497 0.64935 Eigenvalues --- 0.68275 0.783571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.03302321D-08. DIIS coeffs: 1.19876 -0.31283 0.07979 0.05387 -0.01960 Iteration 1 RMS(Cart)= 0.00018404 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 0.00000 0.00000 0.00000 0.00000 2.02873 R2 2.48660 -0.00004 -0.00005 -0.00001 -0.00005 2.48654 R3 2.02572 -0.00001 -0.00002 -0.00001 -0.00003 2.02569 R4 5.96465 -0.00001 0.00053 0.00033 0.00086 5.96551 R5 2.48656 -0.00002 -0.00004 0.00002 -0.00002 2.48653 R6 2.86263 -0.00002 0.00003 -0.00008 -0.00006 2.86257 R7 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R8 2.02873 0.00000 0.00000 0.00000 0.00001 2.02874 R9 5.96056 0.00000 0.00054 0.00035 0.00089 5.96145 R10 2.02573 -0.00001 -0.00001 -0.00002 -0.00004 2.02569 R11 2.05324 0.00000 -0.00002 0.00000 -0.00002 2.05322 R12 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R13 2.90875 0.00003 0.00010 0.00002 0.00012 2.90886 R14 2.86266 -0.00002 0.00003 -0.00010 -0.00006 2.86259 R15 2.05537 0.00000 0.00000 0.00001 0.00000 2.05537 R16 2.05324 -0.00001 -0.00002 -0.00001 -0.00003 2.05322 R17 2.03552 0.00000 -0.00001 -0.00001 -0.00001 2.03551 A1 2.11491 -0.00001 0.00003 -0.00004 -0.00001 2.11491 A2 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A3 2.22499 0.00000 0.00018 -0.00005 0.00013 2.22512 A4 2.13907 0.00001 -0.00003 0.00003 0.00000 2.13907 A5 1.16089 0.00000 -0.00011 -0.00008 -0.00019 1.16070 A6 1.37587 0.00000 0.00005 0.00015 0.00019 1.37607 A7 2.21859 0.00000 -0.00004 0.00001 -0.00003 2.21857 A8 2.07493 -0.00001 -0.00002 -0.00003 -0.00005 2.07488 A9 1.98949 0.00001 0.00005 0.00002 0.00007 1.98956 A10 2.11490 -0.00001 0.00001 -0.00004 -0.00003 2.11487 A11 1.16042 0.00000 -0.00013 -0.00010 -0.00023 1.16018 A12 2.13919 0.00000 -0.00003 0.00004 0.00001 2.13920 A13 2.22337 0.00001 0.00021 0.00005 0.00026 2.22362 A14 2.02897 0.00000 0.00002 0.00000 0.00002 2.02899 A15 1.37780 0.00000 0.00005 0.00014 0.00018 1.37798 A16 1.85044 0.00000 0.00004 -0.00002 0.00002 1.85046 A17 1.90953 -0.00001 -0.00001 -0.00003 -0.00003 1.90950 A18 1.90531 0.00001 0.00007 0.00003 0.00010 1.90542 A19 1.88482 0.00000 -0.00007 0.00001 -0.00006 1.88476 A20 1.87324 0.00000 -0.00003 0.00000 -0.00003 1.87321 A21 2.03171 0.00000 0.00000 0.00000 0.00001 2.03172 A22 2.03183 0.00000 -0.00001 0.00003 0.00002 2.03185 A23 1.87329 0.00000 -0.00004 -0.00001 -0.00005 1.87323 A24 1.90522 0.00001 0.00008 0.00002 0.00010 1.90532 A25 1.88492 0.00000 -0.00006 -0.00003 -0.00009 1.88483 A26 1.90934 0.00000 0.00001 -0.00001 -0.00001 1.90933 A27 1.85048 0.00000 0.00003 -0.00001 0.00002 1.85050 A28 2.21857 0.00000 -0.00004 -0.00002 -0.00006 2.21851 A29 2.07494 -0.00001 -0.00003 0.00000 -0.00002 2.07492 A30 1.98950 0.00001 0.00007 0.00002 0.00008 1.98958 A31 1.75578 0.00000 -0.00003 -0.00014 -0.00017 1.75560 A32 1.75359 0.00000 -0.00003 -0.00013 -0.00015 1.75344 D1 3.11882 0.00000 -0.00013 -0.00005 -0.00018 3.11863 D2 -0.00150 0.00000 -0.00007 -0.00004 -0.00010 -0.00160 D3 -0.04086 0.00000 0.00002 -0.00004 -0.00002 -0.04088 D4 3.12201 0.00000 0.00009 -0.00003 0.00006 3.12207 D5 -1.05539 0.00000 0.00003 -0.00015 -0.00011 -1.05550 D6 2.10748 0.00000 0.00010 -0.00013 -0.00003 2.10745 D7 2.29002 0.00000 0.00016 -0.00003 0.00013 2.29015 D8 -0.83432 0.00000 0.00001 -0.00004 -0.00003 -0.83435 D9 0.08290 0.00000 -0.00007 -0.00004 -0.00011 0.08279 D10 -2.24683 0.00000 0.00013 -0.00001 0.00012 -2.24671 D11 2.07785 0.00001 0.00019 0.00008 0.00027 2.07813 D12 -0.24604 0.00000 0.00019 0.00010 0.00030 -0.24574 D13 3.11897 0.00000 -0.00021 -0.00004 -0.00025 3.11872 D14 -1.05737 0.00001 -0.00003 -0.00002 -0.00005 -1.05741 D15 -0.04056 0.00000 -0.00007 0.00005 -0.00002 -0.04058 D16 -0.00139 0.00000 -0.00011 -0.00001 -0.00012 -0.00151 D17 2.10547 0.00001 0.00007 0.00001 0.00009 2.10555 D18 3.12227 0.00000 0.00003 0.00008 0.00011 3.12238 D19 -0.02670 0.00000 0.00014 0.00006 0.00019 -0.02651 D20 -2.14017 0.00001 0.00026 0.00008 0.00034 -2.13984 D21 2.14474 0.00000 0.00021 0.00008 0.00029 2.14503 D22 3.09453 0.00000 0.00004 0.00003 0.00007 3.09460 D23 0.98106 0.00000 0.00016 0.00005 0.00021 0.98127 D24 -1.01721 0.00000 0.00011 0.00005 0.00016 -1.01705 D25 2.07665 0.00001 0.00021 0.00012 0.00033 2.07698 D26 -2.24811 0.00000 0.00011 -0.00001 0.00010 -2.24801 D27 -0.24622 0.00000 0.00020 0.00010 0.00030 -0.24592 D28 -0.83546 0.00001 0.00005 0.00000 0.00005 -0.83541 D29 2.28902 0.00001 0.00019 0.00008 0.00027 2.28929 D30 0.08284 0.00000 -0.00007 -0.00004 -0.00011 0.08273 D31 -0.84711 0.00000 0.00000 -0.00010 -0.00011 -0.84722 D32 1.26017 0.00000 -0.00011 -0.00012 -0.00023 1.25994 D33 -3.01645 0.00000 -0.00011 -0.00015 -0.00026 -3.01670 D34 -2.85368 0.00000 -0.00001 -0.00007 -0.00008 -2.85376 D35 -0.74640 0.00000 -0.00012 -0.00008 -0.00020 -0.74660 D36 1.26016 0.00000 -0.00011 -0.00011 -0.00023 1.25994 D37 1.32243 0.00001 0.00009 -0.00008 0.00001 1.32244 D38 -2.85347 0.00000 -0.00002 -0.00009 -0.00012 -2.85359 D39 -0.84691 0.00000 -0.00002 -0.00012 -0.00014 -0.84705 D40 2.14244 0.00000 0.00010 0.00023 0.00033 2.14277 D41 -1.01954 0.00000 0.00003 0.00022 0.00025 -1.01929 D42 -2.14249 0.00000 0.00016 0.00023 0.00038 -2.14211 D43 0.97872 0.00000 0.00009 0.00021 0.00030 0.97902 D44 -0.02926 0.00000 0.00004 0.00024 0.00028 -0.02898 D45 3.09195 0.00000 -0.00002 0.00022 0.00020 3.09215 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.395345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,12) 1.3158 -DE/DX = 0.0 ! ! R3 R(1,13) 1.072 -DE/DX = 0.0 ! ! R4 R(1,14) 3.1564 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3158 -DE/DX = 0.0 ! ! R6 R(3,9) 1.5148 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0772 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0736 -DE/DX = 0.0 ! ! R9 R(4,13) 3.1542 -DE/DX = 0.0 ! ! R10 R(4,14) 1.072 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R13 R(6,9) 1.5392 -DE/DX = 0.0 ! ! R14 R(6,12) 1.5149 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0772 -DE/DX = 0.0 ! ! A1 A(2,1,12) 121.1756 -DE/DX = 0.0 ! ! A2 A(2,1,13) 116.2571 -DE/DX = 0.0 ! ! A3 A(2,1,14) 127.4827 -DE/DX = 0.0 ! ! A4 A(12,1,13) 122.5597 -DE/DX = 0.0 ! ! A5 A(12,1,14) 66.5144 -DE/DX = 0.0 ! ! A6 A(13,1,14) 78.8317 -DE/DX = 0.0 ! ! A7 A(4,3,9) 127.116 -DE/DX = 0.0 ! ! A8 A(4,3,16) 118.8845 -DE/DX = 0.0 ! ! A9 A(9,3,16) 113.9896 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.1746 -DE/DX = 0.0 ! ! A11 A(3,4,13) 66.4869 -DE/DX = 0.0 ! ! A12 A(3,4,14) 122.5663 -DE/DX = 0.0 ! ! A13 A(5,4,13) 127.3895 -DE/DX = 0.0 ! ! A14 A(5,4,14) 116.2516 -DE/DX = 0.0 ! ! A15 A(13,4,14) 78.9419 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0227 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4082 -DE/DX = 0.0 ! ! A18 A(7,6,12) 109.1664 -DE/DX = 0.0 ! ! A19 A(8,6,9) 107.9925 -DE/DX = 0.0 ! ! A20 A(8,6,12) 107.3287 -DE/DX = 0.0 ! ! A21 A(9,6,12) 116.4084 -DE/DX = 0.0 ! ! A22 A(3,9,6) 116.415 -DE/DX = 0.0 ! ! A23 A(3,9,10) 107.3313 -DE/DX = 0.0 ! ! A24 A(3,9,11) 109.1611 -DE/DX = 0.0 ! ! A25 A(6,9,10) 107.9981 -DE/DX = 0.0 ! ! A26 A(6,9,11) 109.3969 -DE/DX = 0.0 ! ! A27 A(10,9,11) 106.0246 -DE/DX = 0.0 ! ! A28 A(1,12,6) 127.1149 -DE/DX = 0.0 ! ! A29 A(1,12,15) 118.8853 -DE/DX = 0.0 ! ! A30 A(6,12,15) 113.9899 -DE/DX = 0.0 ! ! A31 A(1,13,4) 100.5985 -DE/DX = 0.0 ! ! A32 A(1,14,4) 100.4735 -DE/DX = 0.0 ! ! D1 D(2,1,12,6) 178.6951 -DE/DX = 0.0 ! ! D2 D(2,1,12,15) -0.086 -DE/DX = 0.0 ! ! D3 D(13,1,12,6) -2.3411 -DE/DX = 0.0 ! ! D4 D(13,1,12,15) 178.8778 -DE/DX = 0.0 ! ! D5 D(14,1,12,6) -60.4693 -DE/DX = 0.0 ! ! D6 D(14,1,12,15) 120.7496 -DE/DX = 0.0 ! ! D7 D(2,1,13,4) 131.2086 -DE/DX = 0.0 ! ! D8 D(12,1,13,4) -47.8029 -DE/DX = 0.0 ! ! D9 D(14,1,13,4) 4.7501 -DE/DX = 0.0 ! ! D10 D(2,1,14,4) -128.7339 -DE/DX = 0.0 ! ! D11 D(12,1,14,4) 119.0522 -DE/DX = 0.0 ! ! D12 D(13,1,14,4) -14.097 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 178.7036 -DE/DX = 0.0 ! ! D14 D(9,3,4,13) -60.5827 -DE/DX = 0.0 ! ! D15 D(9,3,4,14) -2.324 -DE/DX = 0.0 ! ! D16 D(16,3,4,5) -0.0794 -DE/DX = 0.0 ! ! D17 D(16,3,4,13) 120.6344 -DE/DX = 0.0 ! ! D18 D(16,3,4,14) 178.8931 -DE/DX = 0.0 ! ! D19 D(4,3,9,6) -1.53 -DE/DX = 0.0 ! ! D20 D(4,3,9,10) -122.6229 -DE/DX = 0.0 ! ! D21 D(4,3,9,11) 122.8845 -DE/DX = 0.0 ! ! D22 D(16,3,9,6) 177.3036 -DE/DX = 0.0 ! ! D23 D(16,3,9,10) 56.2107 -DE/DX = 0.0 ! ! D24 D(16,3,9,11) -58.2818 -DE/DX = 0.0 ! ! D25 D(3,4,13,1) 118.9831 -DE/DX = 0.0 ! ! D26 D(5,4,13,1) -128.8075 -DE/DX = 0.0 ! ! D27 D(14,4,13,1) -14.1073 -DE/DX = 0.0 ! ! D28 D(3,4,14,1) -47.8685 -DE/DX = 0.0 ! ! D29 D(5,4,14,1) 131.1512 -DE/DX = 0.0 ! ! D30 D(13,4,14,1) 4.7464 -DE/DX = 0.0 ! ! D31 D(7,6,9,3) -48.5357 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) 72.2026 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -172.8296 -DE/DX = 0.0 ! ! D34 D(8,6,9,3) -163.5041 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -42.7658 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 72.202 -DE/DX = 0.0 ! ! D37 D(12,6,9,3) 75.7698 -DE/DX = 0.0 ! ! D38 D(12,6,9,10) -163.4919 -DE/DX = 0.0 ! ! D39 D(12,6,9,11) -48.5241 -DE/DX = 0.0 ! ! D40 D(7,6,12,1) 122.753 -DE/DX = 0.0 ! ! D41 D(7,6,12,15) -58.4152 -DE/DX = 0.0 ! ! D42 D(8,6,12,1) -122.7555 -DE/DX = 0.0 ! ! D43 D(8,6,12,15) 56.0764 -DE/DX = 0.0 ! ! D44 D(9,6,12,1) -1.6762 -DE/DX = 0.0 ! ! D45 D(9,6,12,15) 177.1556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343300 -0.698106 0.906321 2 1 0 1.637487 -1.688204 1.199045 3 6 0 1.761629 2.366320 -0.583952 4 6 0 2.284819 1.635590 -1.545050 5 1 0 3.192578 1.930904 -2.036264 6 6 0 -0.312007 0.842693 -0.241606 7 1 0 -0.423098 0.830818 -1.322376 8 1 0 -1.317859 0.931261 0.162622 9 6 0 0.480667 2.093848 0.177379 10 1 0 -0.164389 2.959759 0.046640 11 1 0 0.701492 2.042040 1.239969 12 6 0 0.242401 -0.490708 0.216054 13 1 0 2.002334 0.096940 1.193871 14 1 0 1.847473 0.713001 -1.871659 15 1 0 -0.367548 -1.335533 -0.056878 16 1 0 2.260644 3.274722 -0.290614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 C 3.433165 4.430989 0.000000 4 C 3.513091 4.358521 1.315829 0.000000 5 H 4.357790 5.097400 2.084806 1.073559 0.000000 6 C 2.536107 3.504489 2.595883 3.011836 4.084987 7 H 3.228755 4.116922 2.770572 2.833735 3.846160 8 H 3.207755 4.082872 3.478507 4.048643 5.116486 9 C 3.011727 4.084845 1.514836 2.536085 3.504458 10 H 4.048722 5.116479 2.111720 3.207105 4.082433 11 H 2.834014 3.846100 2.134416 3.229312 4.117228 12 C 1.315850 2.084834 3.333267 3.434254 4.431781 13 H 1.071965 1.822055 2.892867 3.154192 3.900497 14 H 3.156356 3.903729 2.097385 1.071968 1.822003 15 H 2.064235 2.392046 4.302896 4.251738 5.221310 16 H 4.249415 5.219008 1.077152 2.064207 2.391995 6 7 8 9 10 6 C 0.000000 7 H 1.086529 0.000000 8 H 1.087650 1.736636 0.000000 9 C 1.539243 2.159004 2.141617 0.000000 10 H 2.141692 2.544312 2.336396 1.087654 0.000000 11 H 2.158860 3.049159 2.544068 1.086529 1.736660 12 C 1.514852 2.134499 2.111696 2.595803 3.478491 13 H 2.823635 3.571106 3.575367 2.708573 3.769158 14 H 2.708735 2.339035 3.768987 2.823730 3.574266 15 H 2.186750 2.509511 2.467717 3.540480 4.301339 16 H 3.540579 3.773549 4.301501 2.186732 2.468547 11 12 13 14 15 11 H 0.000000 12 C 2.770195 0.000000 13 H 2.340455 2.097337 0.000000 14 H 3.572372 2.895464 3.130652 0.000000 15 H 3.772619 1.077153 3.038535 3.520829 0.000000 16 H 2.508613 4.302148 3.516918 3.038557 5.311918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.659992 -0.996825 -0.572698 2 1 0 2.471620 -1.697886 -0.620675 3 6 0 -1.631437 -0.048739 -0.339792 4 6 0 -1.660859 -0.995548 0.573495 5 1 0 -2.472258 -1.696912 0.620918 6 6 0 0.574417 1.022113 0.512315 7 1 0 0.162792 0.958012 1.515810 8 1 0 1.076202 1.985371 0.454623 9 6 0 -0.574011 1.022114 -0.512566 10 1 0 -1.075881 1.985335 -0.454930 11 1 0 -0.162187 0.958046 -1.515981 12 6 0 1.631940 -0.048614 0.339207 13 1 0 0.877704 -1.126915 -1.293954 14 1 0 -0.880072 -1.124171 1.296644 15 1 0 2.441370 0.016825 1.046879 16 1 0 -2.439545 0.015283 -1.049101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939162 2.5967850 2.1656737 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17049 -11.16870 -11.16845 -11.15251 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04287 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64873 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54561 -0.53764 -0.49746 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19444 0.19972 0.26774 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36162 0.36917 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39234 0.40770 0.51503 0.52365 Alpha virt. eigenvalues -- 0.58872 0.64707 0.85308 0.90947 0.91950 Alpha virt. eigenvalues -- 0.94942 0.99229 1.03977 1.05956 1.07818 Alpha virt. eigenvalues -- 1.09174 1.09402 1.11297 1.11753 1.15049 Alpha virt. eigenvalues -- 1.19443 1.21593 1.33701 1.33741 1.36434 Alpha virt. eigenvalues -- 1.37467 1.38143 1.40893 1.42914 1.43968 Alpha virt. eigenvalues -- 1.44889 1.48462 1.51480 1.63182 1.65933 Alpha virt. eigenvalues -- 1.70899 1.78138 1.99481 2.04427 2.26754 Alpha virt. eigenvalues -- 2.65524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202902 0.396999 -0.001543 -0.002605 0.000034 -0.069798 2 H 0.396999 0.468719 0.000007 0.000034 0.000000 0.002537 3 C -0.001543 0.000007 5.255897 0.548277 -0.052356 -0.072123 4 C -0.002605 0.000034 0.548277 5.202841 0.397005 -0.003157 5 H 0.000034 0.000000 -0.052356 0.397005 0.468712 0.000014 6 C -0.069798 0.002537 -0.072123 -0.003157 0.000014 5.429623 7 H 0.000868 -0.000053 -0.002285 0.002148 -0.000044 0.382896 8 H 0.001062 -0.000058 0.003273 -0.000034 0.000000 0.390277 9 C -0.003160 0.000014 0.268257 -0.069802 0.002537 0.257354 10 H -0.000034 0.000000 -0.050656 0.001052 -0.000058 -0.041955 11 H 0.002156 -0.000044 -0.048625 0.000878 -0.000053 -0.042193 12 C 0.548285 -0.052355 0.003951 -0.001526 0.000007 0.268285 13 H 0.396624 -0.021463 0.001311 0.001276 0.000010 -0.002898 14 H 0.001268 0.000010 -0.049623 0.396640 -0.021472 -0.001312 15 H -0.044971 -0.002727 -0.000068 0.000024 0.000000 -0.042433 16 H 0.000024 0.000000 0.403807 -0.044971 -0.002728 0.002273 7 8 9 10 11 12 1 C 0.000868 0.001062 -0.003160 -0.000034 0.002156 0.548285 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 -0.052355 3 C -0.002285 0.003273 0.268257 -0.050656 -0.048625 0.003951 4 C 0.002148 -0.000034 -0.069802 0.001052 0.000878 -0.001526 5 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 0.000007 6 C 0.382896 0.390277 0.257354 -0.041955 -0.042193 0.268285 7 H 0.509678 -0.028482 -0.042160 -0.001059 0.003379 -0.048618 8 H -0.028482 0.506705 -0.041962 -0.003293 -0.001064 -0.050660 9 C -0.042160 -0.041962 5.429663 0.390260 0.382920 -0.072144 10 H -0.001059 -0.003293 0.390260 0.506664 -0.028470 0.003273 11 H 0.003379 -0.001064 0.382920 -0.028470 0.509663 -0.002276 12 C -0.048618 -0.050660 -0.072144 0.003273 -0.002276 5.255834 13 H 0.000042 0.000025 -0.001322 0.000093 0.000034 -0.049626 14 H 0.000038 0.000093 -0.002900 0.000025 0.000042 0.001304 15 H -0.000354 -0.000828 0.002274 -0.000028 0.000023 0.403808 16 H 0.000023 -0.000028 -0.042430 -0.000818 -0.000364 -0.000068 13 14 15 16 1 C 0.396624 0.001268 -0.044971 0.000024 2 H -0.021463 0.000010 -0.002727 0.000000 3 C 0.001311 -0.049623 -0.000068 0.403807 4 C 0.001276 0.396640 0.000024 -0.044971 5 H 0.000010 -0.021472 0.000000 -0.002728 6 C -0.002898 -0.001312 -0.042433 0.002273 7 H 0.000042 0.000038 -0.000354 0.000023 8 H 0.000025 0.000093 -0.000828 -0.000028 9 C -0.001322 -0.002900 0.002274 -0.042430 10 H 0.000093 0.000025 -0.000028 -0.000818 11 H 0.000034 0.000042 0.000023 -0.000364 12 C -0.049626 0.001304 0.403808 -0.000068 13 H 0.455027 0.000021 0.002265 0.000027 14 H 0.000021 0.455079 0.000027 0.002265 15 H 0.002265 0.000027 0.465911 0.000000 16 H 0.000027 0.002265 0.000000 0.465893 Mulliken atomic charges: 1 1 C -0.428110 2 H 0.208379 3 C -0.207502 4 C -0.428079 5 H 0.208390 6 C -0.457389 7 H 0.223984 8 H 0.224977 9 C -0.457397 10 H 0.225005 11 H 0.223994 12 C -0.207474 13 H 0.218554 14 H 0.218497 15 H 0.217077 16 H 0.217094 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001177 3 C 0.009592 4 C -0.001191 6 C -0.008428 9 C -0.008398 12 C 0.009603 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.4553 Z= -0.0002 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6958 YY= -38.4480 ZZ= -38.5002 XY= 0.0042 XZ= 2.1571 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1478 YY= 0.1000 ZZ= 0.0478 XY= 0.0042 XZ= 2.1571 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0214 YYY= 2.3573 ZZZ= 0.0047 XYY= 0.0004 XXY= -4.9971 XXZ= -0.0014 XZZ= -0.0129 YZZ= -0.5484 YYZ= -0.0053 XYZ= 3.3120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6549 YYYY= -243.2565 ZZZZ= -130.5437 XXXY= 0.0297 XXXZ= 19.6821 YYYX= -0.0018 YYYZ= 0.0105 ZZZX= 5.0590 ZZZY= -0.0050 XXYY= -117.4519 XXZZ= -111.0411 YYZZ= -63.4271 XXYZ= 0.0055 YYXZ= -4.3232 ZZXY= 0.0115 N-N= 2.237668531111D+02 E-N=-9.857913091976D+02 KE= 2.312698350537D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C6H10|CSY07|13-Feb-2010|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.3432999272,-0 .6981057354,0.9063206708|H,1.6374865954,-1.6882044693,1.1990451064|C,1 .7616287258,2.3663203847,-0.5839518221|C,2.2848186092,1.635589584,-1.5 450504392|H,3.1925779801,1.930904415,-2.0362643858|C,-0.3120072328,0.8 426929008,-0.2416055929|H,-0.4230984455,0.8308180651,-1.3223756601|H,- 1.3178590721,0.9312611089,0.1626223063|C,0.4806670699,2.0938481666,0.1 773787344|H,-0.1643889593,2.9597586501,0.046640387|H,0.70149199,2.0420 401635,1.2399685079|C,0.242400965,-0.490707687,0.216053787|H,2.0023342 665,0.0969404301,1.1938706088|H,1.8474725467,0.7130005944,-1.871658813 6|H,-0.3675478359,-1.3355328018,-0.0568777416|H,2.2606435697,3.2747218 901,-0.2906140233||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6877161| RMSD=8.983e-009|RMSF=1.419e-005|Dipole=-0.1534488,0.0888494,0.0254482| Quadrupole=0.4623747,0.7592492,-1.2216239,0.5643555,0.3608233,0.995714 6|PG=C01 [X(C6H10)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 13 21:49:16 2010.