Entering Link 1 = C:\G09W\l1.exe PID= 4452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_gauche6_321G.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; ---------------------- hexadiene_gauche4_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.36584 1.93512 0.09191 C 2.30112 0.64798 0.36175 H 3.21649 2.30486 -0.45513 H 3.07691 -0.0244 0.04843 H 1.48424 0.20483 0.89754 C 1.34067 2.99694 0.43638 H 1.54028 3.33614 1.45076 H 0.35586 2.54029 0.45111 C 0.69549 4.21905 -0.25631 H 1.5407 4.88746 -0.3863 H 0.08282 4.63078 0.53809 C -0.1436 4.47592 -1.48595 C 0.51953 4.01045 -2.52349 H -0.90212 5.22367 -1.62894 H 0.32065 4.35296 -3.52124 H 1.28857 3.2667 -2.42043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 estimate D2E/DX2 ! ! R2 R(1,3) 1.0768 estimate D2E/DX2 ! ! R3 R(1,6) 1.5156 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0727 estimate D2E/DX2 ! ! R6 R(6,7) 1.0881 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5458 estimate D2E/DX2 ! ! R9 R(9,10) 1.0854 estimate D2E/DX2 ! ! R10 R(9,11) 1.0844 estimate D2E/DX2 ! ! R11 R(9,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0747 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5934 estimate D2E/DX2 ! ! A2 A(2,1,6) 127.2306 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.1568 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.1315 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.9302 estimate D2E/DX2 ! ! A6 A(4,2,5) 115.9381 estimate D2E/DX2 ! ! A7 A(1,6,7) 107.8306 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.7831 estimate D2E/DX2 ! ! A9 A(1,6,9) 137.2507 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.5532 estimate D2E/DX2 ! ! A11 A(7,6,9) 104.3511 estimate D2E/DX2 ! ! A12 A(8,6,9) 87.7083 estimate D2E/DX2 ! ! A13 A(6,9,10) 102.446 estimate D2E/DX2 ! ! A14 A(6,9,11) 101.9883 estimate D2E/DX2 ! ! A15 A(6,9,12) 136.97 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.0903 estimate D2E/DX2 ! ! A17 A(10,9,12) 103.3169 estimate D2E/DX2 ! ! A18 A(11,9,12) 102.5864 estimate D2E/DX2 ! ! A19 A(9,12,13) 107.5549 estimate D2E/DX2 ! ! A20 A(9,12,14) 128.2183 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7826 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7633 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9749 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2617 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.137 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.6993 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 178.4403 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -1.396 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 85.2657 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -29.9173 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -137.7178 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -96.3671 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 148.45 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 40.6495 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -64.9385 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -175.7029 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.66 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.9988 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -37.7656 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -161.4027 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.5026 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 68.7382 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -54.8989 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -56.71 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 147.4773 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 68.6088 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -87.2039 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 179.8494 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 24.0367 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -158.637 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 21.4282 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4075 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6577 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365838 1.935115 0.091908 2 6 0 2.301118 0.647982 0.361753 3 1 0 3.216492 2.304860 -0.455128 4 1 0 3.076908 -0.024404 0.048427 5 1 0 1.484239 0.204833 0.897544 6 6 0 1.340667 2.996937 0.436380 7 1 0 1.540282 3.336136 1.450757 8 1 0 0.355860 2.540294 0.451107 9 6 0 0.695488 4.219049 -0.256309 10 1 0 1.540696 4.887456 -0.386301 11 1 0 0.082817 4.630783 0.538090 12 6 0 -0.143600 4.475920 -1.485949 13 6 0 0.519533 4.010447 -2.523488 14 1 0 -0.902117 5.223673 -1.628943 15 1 0 0.320654 4.352959 -3.521236 16 1 0 1.288567 3.266699 -2.420428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316707 0.000000 3 H 1.076833 2.061661 0.000000 4 H 2.085000 1.073371 2.387157 0.000000 5 H 2.102414 1.072727 3.039825 1.819380 0.000000 6 C 1.515620 2.538824 2.189173 3.506214 2.833572 7 H 2.119168 2.998495 2.739636 3.952338 3.180290 8 H 2.129620 2.715300 3.009968 3.760841 2.631905 9 C 2.850909 3.963908 3.171610 4.875543 4.250581 10 H 3.102557 4.371609 3.079421 5.164813 4.855760 11 H 3.560602 4.562308 4.026949 5.556537 4.656417 12 C 3.904178 4.903443 4.131140 5.742725 5.154909 13 C 3.815250 4.775440 3.802726 5.425396 5.207380 14 H 4.945247 5.929632 5.182688 6.796213 6.104637 15 H 4.804535 5.720725 4.688454 6.284960 6.171426 16 H 3.040634 3.952653 2.916236 4.486063 4.519098 6 7 8 9 10 6 C 0.000000 7 H 1.088055 0.000000 8 H 1.085627 1.742275 0.000000 9 C 1.545843 2.099354 1.853107 0.000000 10 H 2.071443 2.404449 2.759394 1.085376 0.000000 11 H 2.064457 2.152505 2.110038 1.084417 1.745219 12 C 2.843552 3.571948 2.783576 1.510651 2.053154 13 C 3.234544 4.158274 3.322101 2.283544 2.525764 14 H 3.775446 4.360351 3.620723 2.333610 2.761256 15 H 4.306036 5.219400 4.366521 3.289100 3.406172 16 H 2.869989 3.879981 3.105369 2.437647 2.613061 11 12 13 14 15 11 H 0.000000 12 C 2.042543 0.000000 13 C 3.154171 1.316396 0.000000 14 H 2.453089 1.074677 2.072009 0.000000 15 H 4.075767 2.091183 1.073485 2.415386 0.000000 16 H 3.473813 2.094413 1.074799 3.042251 1.824444 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 1.694061 0.171578 0.397206 2 6 0 2.740921 0.484968 -0.337359 3 1 0 1.563904 0.664408 1.345757 4 1 0 3.454980 1.213566 -0.003605 5 1 0 2.935822 0.041062 -1.294284 6 6 0 0.589399 -0.806130 0.049479 7 1 0 0.921961 -1.801050 0.338269 8 1 0 0.463942 -0.822781 -1.028745 9 6 0 -0.950711 -0.867675 0.167393 10 1 0 -1.103069 -0.871601 1.242014 11 1 0 -1.163995 -1.869620 -0.188383 12 6 0 -2.130181 -0.077173 -0.348383 13 6 0 -1.970106 1.171505 0.036425 14 1 0 -3.110765 -0.435780 -0.602911 15 1 0 -2.796436 1.853871 0.099074 16 1 0 -1.006650 1.565484 0.304247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8137315 1.6961698 1.4906830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4737018887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601083167 A.U. after 12 cycles Convg = 0.7099D-08 -V/T = 2.0011 ********************************************************************** 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 -- -11.17953 -11.17319 -11.17262 -11.17206 -11.16146 Alpha occ. eigenvalues -- -11.15248 -1.10256 -1.05915 -0.98465 -0.86636 Alpha occ. eigenvalues -- -0.77005 -0.74146 -0.65847 -0.63115 -0.62267 Alpha occ. eigenvalues -- -0.58469 -0.56680 -0.53138 -0.50726 -0.44980 Alpha occ. eigenvalues -- -0.43923 -0.36483 -0.34388 Alpha virt. eigenvalues -- 0.16789 0.18396 0.26321 0.28390 0.30422 Alpha virt. eigenvalues -- 0.31999 0.34238 0.34494 0.36097 0.37275 Alpha virt. eigenvalues -- 0.38429 0.40097 0.45062 0.49748 0.55610 Alpha virt. eigenvalues -- 0.58745 0.59892 0.87809 0.91334 0.93746 Alpha virt. eigenvalues -- 0.94859 1.00092 1.01499 1.04822 1.06822 Alpha virt. eigenvalues -- 1.08620 1.10771 1.11881 1.13640 1.14692 Alpha virt. eigenvalues -- 1.16125 1.24953 1.29121 1.30256 1.34148 Alpha virt. eigenvalues -- 1.35033 1.35418 1.39437 1.40725 1.41144 Alpha virt. eigenvalues -- 1.43618 1.48592 1.50364 1.62683 1.70910 Alpha virt. eigenvalues -- 1.75834 1.76205 2.04558 2.06445 2.12334 Alpha virt. eigenvalues -- 2.46429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231112 0.554311 0.394633 -0.051812 -0.052948 0.286026 2 C 0.554311 5.191856 -0.045919 0.395759 0.397096 -0.073609 3 H 0.394633 -0.045919 0.473622 -0.002402 0.002411 -0.043718 4 H -0.051812 0.395759 -0.002402 0.463145 -0.021777 0.002449 5 H -0.052948 0.397096 0.002411 -0.021777 0.461944 -0.000115 6 C 0.286026 -0.073609 -0.043718 0.002449 -0.000115 5.432331 7 H -0.053687 -0.000985 0.001258 -0.000066 0.000320 0.392917 8 H -0.056152 -0.001686 0.003157 0.000104 0.001867 0.376532 9 C -0.016985 0.001042 -0.000941 -0.000028 -0.000009 0.236060 10 H -0.002300 -0.000043 0.001207 0.000001 0.000002 -0.070380 11 H 0.002828 -0.000038 -0.000052 0.000000 -0.000002 -0.051401 12 C -0.000117 0.000025 0.000007 0.000000 0.000001 -0.024872 13 C 0.000253 -0.000060 -0.000053 0.000001 -0.000001 0.000880 14 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000545 15 H -0.000002 0.000000 -0.000001 0.000000 0.000000 0.000022 16 H 0.001801 0.000189 0.000267 -0.000001 0.000002 -0.001196 7 8 9 10 11 12 1 C -0.053687 -0.056152 -0.016985 -0.002300 0.002828 -0.000117 2 C -0.000985 -0.001686 0.001042 -0.000043 -0.000038 0.000025 3 H 0.001258 0.003157 -0.000941 0.001207 -0.000052 0.000007 4 H -0.000066 0.000104 -0.000028 0.000001 0.000000 0.000000 5 H 0.000320 0.001867 -0.000009 0.000002 -0.000002 0.000001 6 C 0.392917 0.376532 0.236060 -0.070380 -0.051401 -0.024872 7 H 0.497566 -0.020317 -0.052319 -0.001439 -0.005885 0.002595 8 H -0.020317 0.566541 -0.108610 0.009754 -0.007362 -0.002103 9 C -0.052319 -0.108610 5.511200 0.389019 0.390209 0.289959 10 H -0.001439 0.009754 0.389019 0.548194 -0.026743 -0.063068 11 H -0.005885 -0.007362 0.390209 -0.026743 0.540154 -0.061306 12 C 0.002595 -0.002103 0.289959 -0.063068 -0.061306 5.340295 13 C -0.000191 0.000648 -0.175686 -0.018720 0.009365 0.503274 14 H -0.000006 0.000034 -0.020917 0.001427 -0.003570 0.407037 15 H 0.000001 -0.000006 0.004958 -0.000072 -0.000134 -0.050664 16 H 0.000045 0.000006 -0.009483 0.000377 0.000317 -0.056270 13 14 15 16 1 C 0.000253 -0.000008 -0.000002 0.001801 2 C -0.000060 0.000000 0.000000 0.000189 3 H -0.000053 0.000000 -0.000001 0.000267 4 H 0.000001 0.000000 0.000000 -0.000001 5 H -0.000001 0.000000 0.000000 0.000002 6 C 0.000880 0.000545 0.000022 -0.001196 7 H -0.000191 -0.000006 0.000001 0.000045 8 H 0.000648 0.000034 -0.000006 0.000006 9 C -0.175686 -0.020917 0.004958 -0.009483 10 H -0.018720 0.001427 -0.000072 0.000377 11 H 0.009365 -0.003570 -0.000134 0.000317 12 C 0.503274 0.407037 -0.050664 -0.056270 13 C 5.305499 -0.045018 0.391024 0.407853 14 H -0.045018 0.421255 -0.001457 0.001847 15 H 0.391024 -0.001457 0.482442 -0.022784 16 H 0.407853 0.001847 -0.022784 0.460403 Mulliken atomic charges: 1 1 C -0.236951 2 C -0.417937 3 H 0.216527 4 H 0.214629 5 H 0.211209 6 C -0.462471 7 H 0.240193 8 H 0.237591 9 C -0.437467 10 H 0.232784 11 H 0.213620 12 C -0.284793 13 C -0.379067 14 H 0.238832 15 H 0.196673 16 H 0.216627 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020424 2 C 0.007901 6 C 0.015313 9 C 0.008937 12 C -0.045961 13 C 0.034233 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 833.0592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2362 Y= -0.3505 Z= 0.2434 Tot= 0.4877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9863 YY= -38.7119 ZZ= -40.1555 XY= 1.6413 XZ= -0.1829 YZ= 1.7298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6316 YY= -0.0940 ZZ= -1.5376 XY= 1.6413 XZ= -0.1829 YZ= 1.7298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.8321 YYY= -0.5960 ZZZ= 1.1193 XYY= -0.9072 XXY= 4.4866 XXZ= -5.9854 XZZ= 4.0746 YZZ= -1.0030 YYZ= 1.6968 XYZ= -0.4077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.0972 YYYY= -203.3443 ZZZZ= -81.2173 XXXY= 24.5267 XXXZ= -2.3217 YYYX= -2.5227 YYYZ= 3.9221 ZZZX= -4.5259 ZZZY= 3.0905 XXYY= -171.5838 XXZZ= -162.4444 YYZZ= -50.6788 XXYZ= 7.9043 YYXZ= 1.9244 ZZXY= 3.0169 N-N= 2.144737018887D+02 E-N=-9.670259677760D+02 KE= 2.313478723325D+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 0.008176035 0.023010577 -0.034759076 2 6 -0.005050989 0.003749807 0.002432585 3 1 0.004301934 -0.002479191 0.000883219 4 1 0.001668382 0.001439920 0.002306737 5 1 -0.002728447 0.000665518 -0.000711224 6 6 -0.071199868 -0.045009219 0.016989601 7 1 0.001835928 0.002227770 -0.004795147 8 1 0.006681353 -0.035972101 0.026063070 9 6 0.022835943 0.080065082 0.037796253 10 1 -0.007065121 0.016070924 0.003554614 11 1 0.010177576 0.001504282 0.011173443 12 6 0.055939210 -0.039037651 -0.034622984 13 6 -0.023664705 -0.000479075 -0.039260024 14 1 -0.000624786 -0.003552887 0.017870452 15 1 -0.003904037 -0.007453004 -0.005020096 16 1 0.002621591 0.005249247 0.000098578 ------------------------------------------------------------------- Cartesian Forces: Max 0.080065082 RMS 0.024433332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083392673 RMS 0.022460348 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00559 0.00625 0.01662 0.01846 Eigenvalues --- 0.01871 0.01997 0.03191 0.03191 0.03195 Eigenvalues --- 0.03195 0.05015 0.05077 0.12621 0.12869 Eigenvalues --- 0.14791 0.14796 0.14966 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22107 Eigenvalues --- 0.22127 0.22391 0.28008 0.30792 0.31285 Eigenvalues --- 0.35038 0.35323 0.35353 0.35466 0.36380 Eigenvalues --- 0.36630 0.36645 0.36793 0.36807 0.36888 Eigenvalues --- 0.62759 0.62838 RFO step: Lambda=-1.10641569D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.11911469 RMS(Int)= 0.00471153 Iteration 2 RMS(Cart)= 0.00857051 RMS(Int)= 0.00121677 Iteration 3 RMS(Cart)= 0.00004182 RMS(Int)= 0.00121666 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00121666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48822 -0.00460 0.00000 -0.00335 -0.00335 2.48487 R2 2.03492 0.00210 0.00000 0.00238 0.00238 2.03730 R3 2.86411 -0.00740 0.00000 -0.00950 -0.00950 2.85461 R4 2.02838 -0.00037 0.00000 -0.00041 -0.00041 2.02796 R5 2.02716 0.00145 0.00000 0.00162 0.00162 2.02878 R6 2.05613 -0.00344 0.00000 -0.00401 -0.00401 2.05212 R7 2.05154 0.00942 0.00000 0.01092 0.01092 2.06246 R8 2.92122 0.02166 0.00000 0.02980 0.02980 2.95102 R9 2.05106 0.00397 0.00000 0.00460 0.00460 2.05566 R10 2.04925 0.00301 0.00000 0.00347 0.00347 2.05272 R11 2.85472 0.02503 0.00000 0.03177 0.03177 2.88649 R12 2.48763 0.02320 0.00000 0.01688 0.01688 2.50450 R13 2.03084 -0.00441 0.00000 -0.00497 -0.00497 2.02588 R14 2.02859 0.00301 0.00000 0.00338 0.00338 2.03197 R15 2.03108 -0.00175 0.00000 -0.00197 -0.00197 2.02911 A1 2.06984 0.00446 0.00000 0.00587 0.00585 2.07570 A2 2.22059 -0.01692 0.00000 -0.02748 -0.02749 2.19310 A3 1.99241 0.01251 0.00000 0.02184 0.02182 2.01424 A4 2.11414 -0.00014 0.00000 -0.00027 -0.00027 2.11387 A5 2.14554 -0.00168 0.00000 -0.00334 -0.00334 2.14220 A6 2.02350 0.00182 0.00000 0.00362 0.00361 2.02711 A7 1.88200 0.02682 0.00000 0.03505 0.03370 1.91570 A8 1.89862 -0.01885 0.00000 -0.03646 -0.03152 1.86710 A9 2.39548 -0.07145 0.00000 -0.11420 -0.11429 2.28119 A10 1.85970 -0.00896 0.00000 -0.01581 -0.01833 1.84137 A11 1.82127 0.02242 0.00000 0.02788 0.02564 1.84691 A12 1.53080 0.05845 0.00000 0.12380 0.12465 1.65545 A13 1.78802 0.03650 0.00000 0.06442 0.06482 1.85283 A14 1.78003 0.01209 0.00000 0.01276 0.01322 1.79325 A15 2.39058 -0.08216 0.00000 -0.13162 -0.13084 2.25974 A16 1.86908 -0.01328 0.00000 -0.02354 -0.02484 1.84424 A17 1.80322 0.01636 0.00000 0.02301 0.02402 1.82724 A18 1.79047 0.03608 0.00000 0.06296 0.06238 1.85285 A19 1.87719 0.08339 0.00000 0.13830 0.13779 2.01497 A20 2.23783 -0.05091 0.00000 -0.08544 -0.08664 2.15119 A21 2.09060 -0.02517 0.00000 -0.02822 -0.02820 2.06241 A22 2.12517 0.00459 0.00000 0.00911 0.00909 2.13426 A23 2.12886 -0.00192 0.00000 -0.00382 -0.00383 2.12504 A24 2.02915 -0.00267 0.00000 -0.00530 -0.00531 2.02384 D1 0.00239 0.00138 0.00000 0.00468 0.00470 0.00709 D2 -3.13635 0.00031 0.00000 0.00066 0.00068 -3.13567 D3 3.11437 0.00385 0.00000 0.01506 0.01504 3.12941 D4 -0.02437 0.00279 0.00000 0.01104 0.01102 -0.01334 D5 1.48817 0.00287 0.00000 0.01195 0.01136 1.49953 D6 -0.52216 0.00897 0.00000 0.03085 0.03212 -0.49003 D7 -2.40363 -0.01267 0.00000 -0.04545 -0.04616 -2.44979 D8 -1.68192 0.00515 0.00000 0.02175 0.02119 -1.66074 D9 2.59094 0.01126 0.00000 0.04065 0.04195 2.63289 D10 0.70947 -0.01038 0.00000 -0.03565 -0.03634 0.67313 D11 -1.13339 0.00633 0.00000 0.02493 0.02381 -1.10958 D12 -3.06659 0.00537 0.00000 0.02606 0.02458 -3.04201 D13 1.05872 0.00426 0.00000 0.02465 0.02213 1.08085 D14 1.27407 -0.00610 0.00000 -0.02692 -0.02721 1.24686 D15 -0.65913 -0.00706 0.00000 -0.02579 -0.02643 -0.68557 D16 -2.81701 -0.00818 0.00000 -0.02720 -0.02888 -2.84589 D17 3.13291 0.00031 0.00000 -0.01073 -0.00757 3.12534 D18 1.19971 -0.00065 0.00000 -0.00960 -0.00680 1.19291 D19 -0.95817 -0.00176 0.00000 -0.01101 -0.00925 -0.96741 D20 -0.98978 0.00654 0.00000 0.02714 0.02530 -0.96447 D21 2.57396 -0.01273 0.00000 -0.04051 -0.04056 2.53340 D22 1.19745 0.01034 0.00000 0.03924 0.03831 1.23576 D23 -1.52199 -0.00893 0.00000 -0.02842 -0.02756 -1.54955 D24 3.13896 0.01373 0.00000 0.04291 0.04299 -3.10123 D25 0.41952 -0.00555 0.00000 -0.02475 -0.02287 0.39665 D26 -2.76874 -0.01086 0.00000 -0.04785 -0.04936 -2.81810 D27 0.37399 -0.00826 0.00000 -0.03803 -0.03953 0.33446 D28 -0.00711 -0.00399 0.00000 -0.00812 -0.00661 -0.01372 D29 3.13562 -0.00138 0.00000 0.00171 0.00322 3.13884 Item Value Threshold Converged? Maximum Force 0.083393 0.000450 NO RMS Force 0.022460 0.000300 NO Maximum Displacement 0.362783 0.001800 NO RMS Displacement 0.120591 0.001200 NO Predicted change in Energy=-4.961551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322755 2.007691 0.070158 2 6 0 2.258576 0.707124 0.253081 3 1 0 3.164144 2.418238 -0.464442 4 1 0 3.029220 0.056758 -0.114051 5 1 0 1.446688 0.233072 0.771443 6 6 0 1.292723 3.013221 0.528241 7 1 0 1.494861 3.304223 1.554744 8 1 0 0.332233 2.495651 0.555498 9 6 0 0.734217 4.291107 -0.174411 10 1 0 1.577041 4.970407 -0.281771 11 1 0 0.100710 4.728487 0.591955 12 6 0 -0.036291 4.419223 -1.487061 13 6 0 0.556897 3.893559 -2.549274 14 1 0 -0.809677 5.144327 -1.646386 15 1 0 0.279470 4.160982 -3.553133 16 1 0 1.339872 3.164668 -2.456410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314935 0.000000 3 H 1.078091 2.064656 0.000000 4 H 2.083067 1.073152 2.391143 0.000000 5 H 2.099659 1.073586 3.041713 1.821976 0.000000 6 C 1.510594 2.515287 2.200373 3.488357 2.795010 7 H 2.137849 3.003749 2.765608 3.960450 3.169834 8 H 2.106143 2.645956 3.010979 3.697328 2.531384 9 C 2.792356 3.918080 3.081607 4.816678 4.227280 10 H 3.075325 4.350418 3.010952 5.126490 4.854750 11 H 3.551406 4.576306 3.979680 5.558747 4.696023 12 C 3.715577 4.698317 3.910559 5.505780 4.982362 13 C 3.679154 4.571900 3.649772 5.173367 5.021758 14 H 4.753645 5.719346 4.961836 6.555039 5.920938 15 H 4.684006 5.507564 4.571490 6.019391 5.957587 16 H 2.947575 3.771589 2.802332 4.242599 4.361731 6 7 8 9 10 6 C 0.000000 7 H 1.085933 0.000000 8 H 1.091405 1.733202 0.000000 9 C 1.561615 2.131313 1.979399 0.000000 10 H 2.137179 2.481070 2.893956 1.087808 0.000000 11 H 2.089759 2.213402 2.245104 1.086255 1.732476 12 C 2.793665 3.583327 2.829838 1.527464 2.087910 13 C 3.284438 4.250889 3.412364 2.414428 2.709588 14 H 3.700095 4.352484 3.628737 2.297457 2.754786 15 H 4.359089 5.319927 4.433617 3.411670 3.611187 16 H 2.988863 4.016573 3.245690 2.615952 2.836547 11 12 13 14 15 11 H 0.000000 12 C 2.106352 0.000000 13 C 3.282153 1.325326 0.000000 14 H 2.451917 1.072048 2.060862 0.000000 15 H 4.187574 2.105955 1.075274 2.406012 0.000000 16 H 3.643292 2.099373 1.073757 3.032450 1.822058 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 1.606124 0.141629 0.411169 2 6 0 2.625412 0.573098 -0.298720 3 1 0 1.437939 0.560478 1.390230 4 1 0 3.288920 1.324890 0.083668 5 1 0 2.846458 0.202788 -1.281875 6 6 0 0.602827 -0.897851 -0.030159 7 1 0 0.980061 -1.891007 0.194755 8 1 0 0.548388 -0.846138 -1.118978 9 6 0 -0.943306 -0.972965 0.175928 10 1 0 -1.102280 -1.049883 1.249305 11 1 0 -1.191753 -1.950165 -0.228179 12 6 0 -2.035082 -0.021751 -0.310243 13 6 0 -1.883693 1.246789 0.042427 14 1 0 -3.010230 -0.350561 -0.610673 15 1 0 -2.697721 1.949095 0.024003 16 1 0 -0.933467 1.636809 0.355332 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8660482 1.8371571 1.5532596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5737794339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.647659706 A.U. after 12 cycles Convg = 0.3594D-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 0.007823436 0.021491580 -0.023249083 2 6 -0.002097910 0.000081094 0.001486107 3 1 0.002218540 -0.001585466 0.001470155 4 1 0.000995588 0.000315419 0.001681395 5 1 -0.001799564 0.000636285 -0.000680062 6 6 -0.060470304 -0.027279443 0.004042017 7 1 0.004901322 0.003149816 -0.003010810 8 1 0.007014684 -0.016807513 0.014525391 9 6 0.014920936 0.041276971 0.017573417 10 1 -0.003299717 0.006493032 0.000542203 11 1 0.003658127 0.000224124 0.003049800 12 6 0.047655696 -0.024999293 -0.023237429 13 6 -0.017056432 -0.001217983 -0.008006428 14 1 -0.002967422 -0.000181091 0.013474868 15 1 -0.004553162 -0.005343577 -0.000061020 16 1 0.003056183 0.003746045 0.000399477 ------------------------------------------------------------------- Cartesian Forces: Max 0.060470304 RMS 0.016110155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052960502 RMS 0.013218652 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.66D-02 DEPred=-4.96D-02 R= 9.39D-01 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0029D+00 Trust test= 9.39D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00559 0.00625 0.01653 0.01843 Eigenvalues --- 0.02347 0.02522 0.03190 0.03191 0.03195 Eigenvalues --- 0.03202 0.05128 0.05206 0.11864 0.12308 Eigenvalues --- 0.14311 0.14758 0.15062 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.18179 0.22003 Eigenvalues --- 0.22203 0.24645 0.29262 0.30792 0.34782 Eigenvalues --- 0.35070 0.35350 0.35446 0.36262 0.36428 Eigenvalues --- 0.36631 0.36754 0.36807 0.36887 0.38358 Eigenvalues --- 0.62760 0.65521 RFO step: Lambda=-3.32696565D-02 EMin= 2.30224566D-03 Quartic linear search produced a step of 1.62709. Iteration 1 RMS(Cart)= 0.26529044 RMS(Int)= 0.03160118 Iteration 2 RMS(Cart)= 0.13061101 RMS(Int)= 0.01172458 Iteration 3 RMS(Cart)= 0.00758329 RMS(Int)= 0.01129684 Iteration 4 RMS(Cart)= 0.00003850 RMS(Int)= 0.01129681 Iteration 5 RMS(Cart)= 0.00000292 RMS(Int)= 0.01129681 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01129681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48487 -0.00053 -0.00545 0.00765 0.00220 2.48707 R2 2.03730 0.00040 0.00387 -0.00475 -0.00088 2.03642 R3 2.85461 -0.00322 -0.01545 0.00590 -0.00955 2.84506 R4 2.02796 -0.00005 -0.00068 0.00095 0.00027 2.02823 R5 2.02878 0.00075 0.00264 -0.00024 0.00240 2.03119 R6 2.05212 -0.00109 -0.00652 0.00516 -0.00136 2.05076 R7 2.06246 0.00216 0.01777 -0.01946 -0.00169 2.06076 R8 2.95102 -0.00013 0.04849 -0.09579 -0.04730 2.90372 R9 2.05566 0.00144 0.00748 -0.00469 0.00279 2.05845 R10 2.05272 0.00011 0.00565 -0.00997 -0.00432 2.04840 R11 2.88649 -0.00055 0.05170 -0.10344 -0.05174 2.83475 R12 2.50450 -0.00104 0.02746 -0.05284 -0.02538 2.47913 R13 2.02588 0.00002 -0.00808 0.01531 0.00723 2.03311 R14 2.03197 -0.00010 0.00550 -0.01097 -0.00546 2.02651 R15 2.02911 -0.00028 -0.00320 0.00426 0.00105 2.03016 A1 2.07570 0.00246 0.00952 0.00035 0.00960 2.08529 A2 2.19310 -0.00931 -0.04472 -0.00194 -0.04694 2.14616 A3 2.01424 0.00688 0.03551 0.00201 0.03723 2.05147 A4 2.11387 0.00068 -0.00044 0.00987 0.00942 2.12329 A5 2.14220 -0.00160 -0.00543 -0.00918 -0.01462 2.12758 A6 2.02711 0.00092 0.00588 -0.00069 0.00518 2.03230 A7 1.91570 0.01720 0.05483 -0.00991 0.00710 1.92280 A8 1.86710 -0.00266 -0.05129 0.10196 0.09060 1.95769 A9 2.28119 -0.05155 -0.18596 -0.14238 -0.32912 1.95207 A10 1.84137 -0.00642 -0.02983 0.04198 -0.00158 1.83979 A11 1.84691 0.01524 0.04171 -0.00373 -0.00322 1.84369 A12 1.65545 0.03476 0.20282 0.06831 0.28549 1.94094 A13 1.85283 0.02111 0.10546 0.00204 0.10421 1.95704 A14 1.79325 0.01181 0.02151 0.06080 0.08191 1.87516 A15 2.25974 -0.05296 -0.21289 -0.10039 -0.31004 1.94969 A16 1.84424 -0.00746 -0.04041 0.05054 -0.00173 1.84251 A17 1.82724 0.01300 0.03908 0.02776 0.06941 1.89665 A18 1.85285 0.01930 0.10150 -0.01262 0.08743 1.94028 A19 2.01497 0.03918 0.22419 -0.04696 0.16716 2.18213 A20 2.15119 -0.02882 -0.14097 -0.01455 -0.16698 1.98421 A21 2.06241 -0.00636 -0.04588 0.10269 0.04853 2.11093 A22 2.13426 0.00052 0.01480 -0.02523 -0.01064 2.12362 A23 2.12504 -0.00061 -0.00623 0.00537 -0.00106 2.12398 A24 2.02384 0.00008 -0.00864 0.01968 0.01083 2.03467 D1 0.00709 0.00082 0.00765 0.00083 0.00868 0.01577 D2 -3.13567 0.00032 0.00110 0.00221 0.00351 -3.13216 D3 3.12941 0.00261 0.02448 0.02889 0.05316 -3.10061 D4 -0.01334 0.00210 0.01793 0.03026 0.04799 0.03465 D5 1.49953 0.00429 0.01848 0.11790 0.12786 1.62738 D6 -0.49003 0.00472 0.05226 0.01966 0.07383 -0.41620 D7 -2.44979 -0.00892 -0.07511 -0.09217 -0.16107 -2.61086 D8 -1.66074 0.00598 0.03447 0.14507 0.17128 -1.48946 D9 2.63289 0.00641 0.06825 0.04683 0.11726 2.75014 D10 0.67313 -0.00723 -0.05913 -0.06500 -0.11765 0.55548 D11 -1.10958 0.00685 0.03874 0.16051 0.18476 -0.92481 D12 -3.04201 0.00296 0.04000 0.08022 0.10032 -2.94169 D13 1.08085 0.00344 0.03601 0.11278 0.12830 1.20915 D14 1.24686 -0.00392 -0.04427 -0.04278 -0.07968 1.16718 D15 -0.68557 -0.00781 -0.04301 -0.12307 -0.16413 -0.84970 D16 -2.84589 -0.00733 -0.04700 -0.09052 -0.13615 -2.98204 D17 3.12534 0.00331 -0.01231 0.02297 0.02920 -3.12864 D18 1.19291 -0.00058 -0.01106 -0.05731 -0.05525 1.13766 D19 -0.96741 -0.00010 -0.01504 -0.02476 -0.02727 -0.99468 D20 -0.96447 0.00500 0.04117 0.11396 0.14349 -0.82099 D21 2.53340 -0.00739 -0.06600 -0.03595 -0.09655 2.43686 D22 1.23576 0.00538 0.06233 0.05802 0.11149 1.34724 D23 -1.54955 -0.00701 -0.04484 -0.09189 -0.12855 -1.67810 D24 -3.10123 0.01011 0.06995 0.12083 0.18573 -2.91549 D25 0.39665 -0.00228 -0.03721 -0.02908 -0.05430 0.34235 D26 -2.81810 -0.00915 -0.08032 -0.14656 -0.23932 -3.05742 D27 0.33446 -0.00729 -0.06433 -0.12588 -0.20265 0.13181 D28 -0.01372 -0.00291 -0.01075 -0.02796 -0.02627 -0.03999 D29 3.13884 -0.00105 0.00524 -0.00728 0.01040 -3.13395 Item Value Threshold Converged? Maximum Force 0.052961 0.000450 NO RMS Force 0.013219 0.000300 NO Maximum Displacement 1.274348 0.001800 NO RMS Displacement 0.381215 0.001200 NO Predicted change in Energy=-3.928135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152672 2.265523 -0.058187 2 6 0 2.163205 0.951144 -0.124653 3 1 0 2.971389 2.824445 -0.480782 4 1 0 2.975991 0.416571 -0.578054 5 1 0 1.363157 0.355697 0.276204 6 6 0 1.053666 3.042924 0.615966 7 1 0 1.317755 3.245064 1.648963 8 1 0 0.119872 2.481415 0.660102 9 6 0 0.844555 4.419044 -0.034924 10 1 0 1.771257 4.988015 -0.098439 11 1 0 0.195649 4.991822 0.617632 12 6 0 0.259580 4.298858 -1.411011 13 6 0 0.683432 3.475306 -2.340088 14 1 0 -0.490090 5.039359 -1.628167 15 1 0 0.274994 3.486626 -3.331581 16 1 0 1.426357 2.726927 -2.134797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316100 0.000000 3 H 1.077626 2.071049 0.000000 4 H 2.089674 1.073295 2.409842 0.000000 5 H 2.093463 1.074858 3.042064 1.826114 0.000000 6 C 1.505540 2.480954 2.219967 3.466806 2.726245 7 H 2.137978 3.020358 2.728963 3.963549 3.199214 8 H 2.166754 2.670726 3.090378 3.735509 2.492351 9 C 2.519794 3.711228 2.695358 4.567033 4.108106 10 H 2.749374 4.055938 2.503505 4.751790 4.665326 11 H 3.423358 4.555144 3.689007 5.485699 4.793048 12 C 3.090045 4.060257 3.223837 4.810910 4.428667 13 C 2.971416 3.670051 3.019170 4.209092 4.127829 14 H 4.140434 5.100395 4.266635 5.872532 5.384965 15 H 3.966342 4.503154 3.979457 4.929760 4.899278 16 H 2.247829 2.781551 2.265480 3.187877 3.382256 6 7 8 9 10 6 C 0.000000 7 H 1.085213 0.000000 8 H 1.090510 1.730876 0.000000 9 C 1.536584 2.106567 2.182346 0.000000 10 H 2.192872 2.509374 3.096046 1.089283 0.000000 11 H 2.129413 2.318174 2.511910 1.083967 1.730697 12 C 2.513280 3.404946 2.759008 1.500085 2.117297 13 C 3.010362 4.045727 3.210384 2.496074 2.914900 14 H 3.377139 4.150589 3.485873 2.168984 2.730640 15 H 4.048002 5.094263 4.119229 3.473002 3.866028 16 H 2.793824 3.820616 3.094939 2.758844 3.062389 11 12 13 14 15 11 H 0.000000 12 C 2.144686 0.000000 13 C 3.359444 1.311897 0.000000 14 H 2.348640 1.075874 2.080925 0.000000 15 H 4.227078 2.085317 1.072383 2.428570 0.000000 16 H 3.770976 2.087152 1.074316 3.045782 1.826217 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 1.278081 -0.051109 0.416294 2 6 0 2.299297 0.551076 -0.155204 3 1 0 1.050818 0.155583 1.449206 4 1 0 2.924386 1.235550 0.385835 5 1 0 2.555707 0.380381 -1.184979 6 6 0 0.413538 -1.054620 -0.299374 7 1 0 0.781376 -2.059924 -0.121198 8 1 0 0.440815 -0.923601 -1.381641 9 6 0 -1.030485 -1.042863 0.225744 10 1 0 -1.074584 -1.159793 1.307834 11 1 0 -1.531385 -1.913577 -0.181614 12 6 0 -1.747434 0.219971 -0.150408 13 6 0 -1.261000 1.430833 -0.015248 14 1 0 -2.769327 0.064360 -0.448779 15 1 0 -1.849143 2.301254 -0.230795 16 1 0 -0.240656 1.600040 0.275307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8068384 2.5585814 1.9401422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7556418037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679858416 A.U. after 13 cycles Convg = 0.5586D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880068 -0.012654438 0.009529494 2 6 0.004046218 -0.002312777 -0.000964063 3 1 -0.001021745 0.001329289 0.003725190 4 1 -0.000152616 -0.000840997 -0.000350530 5 1 0.000116311 0.000196545 -0.000580048 6 6 0.005479750 0.009698405 0.009092807 7 1 0.006071620 -0.004445469 0.002725015 8 1 0.004593194 0.002573769 -0.006416866 9 6 -0.006706993 -0.002210584 0.005131817 10 1 0.001674037 -0.005514978 0.003123864 11 1 -0.003453263 0.001522668 -0.003679327 12 6 -0.002006798 0.018169382 -0.004214357 13 6 -0.002237212 -0.007753570 -0.005589294 14 1 -0.001958132 -0.002486056 -0.005461926 15 1 -0.001628869 0.000023844 -0.000579295 16 1 -0.003695570 0.004704967 -0.005492482 ------------------------------------------------------------------- Cartesian Forces: Max 0.018169382 RMS 0.005275841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036646427 RMS 0.008795305 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.22D-02 DEPred=-3.93D-02 R= 8.20D-01 SS= 1.41D+00 RLast= 9.03D-01 DXNew= 8.4853D-01 2.7082D+00 Trust test= 8.20D-01 RLast= 9.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00559 0.00626 0.01634 0.01765 Eigenvalues --- 0.03168 0.03191 0.03193 0.03204 0.03770 Eigenvalues --- 0.04085 0.05388 0.05490 0.09236 0.09343 Eigenvalues --- 0.12560 0.13561 0.15615 0.15995 0.15999 Eigenvalues --- 0.16000 0.16020 0.16119 0.19789 0.21980 Eigenvalues --- 0.23412 0.27480 0.29107 0.31001 0.35058 Eigenvalues --- 0.35327 0.35351 0.35541 0.36069 0.36406 Eigenvalues --- 0.36744 0.36802 0.36848 0.36897 0.37610 Eigenvalues --- 0.62792 0.65390 RFO step: Lambda=-1.50604094D-02 EMin= 2.29547259D-03 Quartic linear search produced a step of -0.19543. Iteration 1 RMS(Cart)= 0.22429306 RMS(Int)= 0.01094470 Iteration 2 RMS(Cart)= 0.02034664 RMS(Int)= 0.00210862 Iteration 3 RMS(Cart)= 0.00022879 RMS(Int)= 0.00210695 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00210695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00308 -0.00043 0.00465 0.00422 2.49128 R2 2.03642 -0.00155 0.00017 -0.00362 -0.00345 2.03297 R3 2.84506 0.00511 0.00187 0.01035 0.01221 2.85727 R4 2.02823 0.00045 -0.00005 0.00102 0.00097 2.02920 R5 2.03119 -0.00041 -0.00047 -0.00031 -0.00078 2.03041 R6 2.05076 0.00324 0.00027 0.00683 0.00709 2.05785 R7 2.06076 -0.00552 0.00033 -0.01308 -0.01275 2.04802 R8 2.90372 0.01560 0.00924 0.02398 0.03323 2.93695 R9 2.05845 -0.00164 -0.00054 -0.00309 -0.00363 2.05482 R10 2.04840 0.00066 0.00084 -0.00022 0.00063 2.04903 R11 2.83475 0.02305 0.01011 0.03594 0.04605 2.88080 R12 2.47913 0.00771 0.00496 0.00037 0.00533 2.48446 R13 2.03311 0.00076 -0.00141 0.00407 0.00266 2.03577 R14 2.02651 0.00116 0.00107 0.00042 0.00149 2.02800 R15 2.03016 -0.00688 -0.00021 -0.01334 -0.01354 2.01662 A1 2.08529 -0.00134 -0.00188 0.00036 -0.00167 2.08362 A2 2.14616 0.00811 0.00917 0.01497 0.02400 2.17016 A3 2.05147 -0.00679 -0.00728 -0.01632 -0.02373 2.02773 A4 2.12329 0.00094 -0.00184 0.00704 0.00519 2.12847 A5 2.12758 -0.00041 0.00286 -0.00595 -0.00311 2.12448 A6 2.03230 -0.00053 -0.00101 -0.00104 -0.00207 2.03023 A7 1.92280 -0.01434 -0.00139 -0.08840 -0.08277 1.84003 A8 1.95769 -0.00555 -0.01770 0.01785 -0.00621 1.95148 A9 1.95207 0.02466 0.06432 -0.00505 0.06020 2.01226 A10 1.83979 0.00533 0.00031 0.01684 0.01754 1.85733 A11 1.84369 -0.00003 0.00063 0.00639 0.01550 1.85919 A12 1.94094 -0.01131 -0.05579 0.04986 -0.00899 1.93195 A13 1.95704 -0.01643 -0.02036 -0.02522 -0.04773 1.90931 A14 1.87516 -0.00601 -0.01601 0.00110 -0.01291 1.86226 A15 1.94969 0.03665 0.06059 0.04587 0.10598 2.05567 A16 1.84251 0.00618 0.00034 0.00287 0.00457 1.84709 A17 1.89665 -0.00436 -0.01356 0.03823 0.02400 1.92065 A18 1.94028 -0.01843 -0.01709 -0.06814 -0.08420 1.85608 A19 2.18213 0.02141 -0.03267 0.10716 0.07401 2.25614 A20 1.98421 -0.00424 0.03263 -0.04761 -0.01546 1.96875 A21 2.11093 -0.01684 -0.00948 -0.04268 -0.05264 2.05829 A22 2.12362 -0.00383 0.00208 -0.02078 -0.01867 2.10495 A23 2.12398 0.00594 0.00021 0.02602 0.02626 2.15023 A24 2.03467 -0.00208 -0.00212 -0.00534 -0.00742 2.02725 D1 0.01577 -0.00083 -0.00170 -0.01580 -0.01765 -0.00188 D2 -3.13216 -0.00013 -0.00069 -0.00651 -0.00735 -3.13951 D3 -3.10061 0.00023 -0.01039 0.03178 0.02155 -3.07906 D4 0.03465 0.00093 -0.00938 0.04107 0.03185 0.06650 D5 1.62738 -0.00375 -0.02499 0.03649 0.01419 1.64157 D6 -0.41620 0.00232 -0.01443 0.06150 0.04666 -0.36955 D7 -2.61086 0.00230 0.03148 -0.01519 0.01434 -2.59652 D8 -1.48946 -0.00278 -0.03347 0.08298 0.05197 -1.43748 D9 2.75014 0.00329 -0.02292 0.10799 0.08444 2.83459 D10 0.55548 0.00328 0.02299 0.03130 0.05213 0.60762 D11 -0.92481 -0.00003 -0.03611 0.13837 0.10502 -0.81979 D12 -2.94169 0.00503 -0.01960 0.14793 0.13133 -2.81036 D13 1.20915 0.00918 -0.02507 0.20337 0.18061 1.38976 D14 1.16718 -0.00377 0.01557 0.03250 0.04730 1.21448 D15 -0.84970 0.00128 0.03208 0.04207 0.07361 -0.77609 D16 -2.98204 0.00543 0.02661 0.09751 0.12289 -2.85915 D17 -3.12864 -0.00294 -0.00571 0.07960 0.07212 -3.05653 D18 1.13766 0.00212 0.01080 0.08917 0.09843 1.23609 D19 -0.99468 0.00626 0.00533 0.14461 0.14770 -0.84698 D20 -0.82099 0.00218 -0.02804 0.08394 0.05586 -0.76513 D21 2.43686 0.00031 0.01887 -0.07716 -0.06201 2.37484 D22 1.34724 0.00306 -0.02179 0.11021 0.09167 1.43891 D23 -1.67810 0.00119 0.02512 -0.05090 -0.02620 -1.70430 D24 -2.91549 -0.00240 -0.03630 0.09805 0.06406 -2.85144 D25 0.34235 -0.00427 0.01061 -0.06306 -0.05381 0.28853 D26 -3.05742 -0.00229 0.04677 -0.15435 -0.10494 3.12083 D27 0.13181 -0.00305 0.03960 -0.15148 -0.10923 0.02258 D28 -0.03999 0.00073 0.00513 0.01843 0.02092 -0.01907 D29 -3.13395 -0.00003 -0.00203 0.02130 0.01662 -3.11733 Item Value Threshold Converged? Maximum Force 0.036646 0.000450 NO RMS Force 0.008795 0.000300 NO Maximum Displacement 0.706961 0.001800 NO RMS Displacement 0.236173 0.001200 NO Predicted change in Energy=-1.144002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257187 2.185555 0.106494 2 6 0 2.296054 0.868392 0.066913 3 1 0 3.136139 2.747675 -0.155821 4 1 0 3.181715 0.334430 -0.222140 5 1 0 1.440049 0.270080 0.319326 6 6 0 1.067105 2.989962 0.578496 7 1 0 1.251664 3.188605 1.633165 8 1 0 0.148870 2.416264 0.530970 9 6 0 0.886561 4.373140 -0.106818 10 1 0 1.840403 4.894914 -0.123894 11 1 0 0.240722 4.958483 0.538139 12 6 0 0.250178 4.402256 -1.491782 13 6 0 0.475320 3.624427 -2.527530 14 1 0 -0.483839 5.183636 -1.597608 15 1 0 -0.072029 3.758629 -3.440820 16 1 0 1.167343 2.812290 -2.508905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318330 0.000000 3 H 1.075800 2.070521 0.000000 4 H 2.095093 1.073808 2.414586 0.000000 5 H 2.093337 1.074446 3.039896 1.825028 0.000000 6 C 1.512003 2.504614 2.208807 3.487756 2.757538 7 H 2.085164 2.987855 2.635553 3.913255 3.206158 8 H 2.162963 2.687313 3.083066 3.754911 2.513572 9 C 2.590299 3.781548 2.775814 4.646742 4.162097 10 H 2.750893 4.056711 2.508105 4.754659 4.663241 11 H 3.455659 4.601661 3.708463 5.532570 4.844315 12 C 3.390624 4.370735 3.584857 5.172340 4.665917 13 C 3.490485 4.200230 3.670648 4.843911 4.504102 14 H 4.405188 5.396273 4.595313 6.232415 5.614180 15 H 4.525841 5.124985 4.701658 5.715932 5.347433 16 H 2.901873 3.418708 3.068768 3.927694 3.812623 6 7 8 9 10 6 C 0.000000 7 H 1.088966 0.000000 8 H 1.083763 1.739970 0.000000 9 C 1.554166 2.136344 2.186395 0.000000 10 H 2.172598 2.519000 3.071455 1.087361 0.000000 11 H 2.135325 2.313775 2.543888 1.084299 1.732428 12 C 2.635904 3.498744 2.836538 1.524452 2.154679 13 C 3.224927 4.254884 3.304641 2.567009 3.042212 14 H 3.457320 4.174927 3.548170 2.181136 2.767182 15 H 4.247749 5.274695 4.198316 3.523079 3.993812 16 H 3.094133 4.159984 3.230320 2.878387 3.237068 11 12 13 14 15 11 H 0.000000 12 C 2.104770 0.000000 13 C 3.351578 1.314718 0.000000 14 H 2.266518 1.077281 2.053260 0.000000 15 H 4.167683 2.077697 1.073172 2.365938 0.000000 16 H 3.840475 2.098505 1.067149 3.029875 1.816608 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 1.470385 -0.022730 0.407121 2 6 0 2.434239 0.695049 -0.134887 3 1 0 1.350525 -0.023943 1.476222 4 1 0 3.107239 1.283935 0.459544 5 1 0 2.586737 0.725139 -1.198030 6 6 0 0.543044 -0.930247 -0.369155 7 1 0 0.998198 -1.918399 -0.321844 8 1 0 0.502058 -0.661807 -1.418347 9 6 0 -0.889043 -1.074700 0.217098 10 1 0 -0.824445 -1.258542 1.286857 11 1 0 -1.312297 -1.975657 -0.212828 12 6 0 -1.887033 0.043468 -0.061594 13 6 0 -1.713426 1.345667 -0.010395 14 1 0 -2.860798 -0.325318 -0.337844 15 1 0 -2.516662 2.013993 -0.255042 16 1 0 -0.779552 1.801564 0.232181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0517405 2.1263196 1.7050248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5156002318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684260691 A.U. after 13 cycles Convg = 0.3565D-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 -0.002433748 -0.004798283 -0.003570544 2 6 -0.000245947 0.001682306 -0.002346436 3 1 0.000029076 0.001460055 0.000459602 4 1 -0.000209188 0.000388923 0.000085332 5 1 -0.000038728 -0.000285466 0.000035820 6 6 0.004147916 0.003973135 0.003263925 7 1 -0.001850168 0.002175015 0.000438555 8 1 0.001173299 -0.000409947 -0.003621411 9 6 -0.002936952 -0.001611044 0.000450777 10 1 0.000552829 -0.001335157 -0.001199771 11 1 0.000576294 0.000687498 0.000875966 12 6 -0.002380934 0.002335320 0.004156127 13 6 -0.001788226 -0.002448252 0.002294023 14 1 0.000742949 0.000381690 -0.001623424 15 1 0.000820113 0.000800907 -0.001012606 16 1 0.003841415 -0.002996698 0.001314065 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798283 RMS 0.002091064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013344989 RMS 0.003353438 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.40D-03 DEPred=-1.14D-02 R= 3.85D-01 Trust test= 3.85D-01 RLast= 4.81D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00554 0.00624 0.01660 0.01766 Eigenvalues --- 0.03172 0.03191 0.03192 0.03221 0.03555 Eigenvalues --- 0.03747 0.05321 0.05430 0.09912 0.10164 Eigenvalues --- 0.12990 0.13922 0.15536 0.15938 0.16000 Eigenvalues --- 0.16000 0.16020 0.16067 0.19688 0.21849 Eigenvalues --- 0.23526 0.28667 0.30425 0.31300 0.35043 Eigenvalues --- 0.35348 0.35402 0.35563 0.36280 0.36405 Eigenvalues --- 0.36739 0.36806 0.36885 0.37091 0.43048 Eigenvalues --- 0.62851 0.65181 RFO step: Lambda=-3.70435840D-03 EMin= 2.62486841D-03 Quartic linear search produced a step of -0.35831. Iteration 1 RMS(Cart)= 0.15072861 RMS(Int)= 0.01304393 Iteration 2 RMS(Cart)= 0.02920015 RMS(Int)= 0.00058745 Iteration 3 RMS(Cart)= 0.00070519 RMS(Int)= 0.00051033 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00051033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49128 -0.00173 -0.00151 0.00014 -0.00137 2.48991 R2 2.03297 0.00067 0.00124 -0.00048 0.00076 2.03373 R3 2.85727 0.00021 -0.00438 0.00785 0.00347 2.86074 R4 2.02920 -0.00039 -0.00035 -0.00020 -0.00055 2.02865 R5 2.03041 0.00020 0.00028 -0.00027 0.00001 2.03042 R6 2.05785 0.00051 -0.00254 0.00488 0.00234 2.06019 R7 2.04802 -0.00062 0.00457 -0.00743 -0.00286 2.04515 R8 2.93695 -0.00598 -0.01190 0.01286 0.00095 2.93790 R9 2.05482 -0.00014 0.00130 -0.00233 -0.00103 2.05379 R10 2.04903 0.00055 -0.00022 0.00216 0.00194 2.05097 R11 2.88080 -0.00521 -0.01650 0.02399 0.00750 2.88829 R12 2.48446 0.00119 -0.00191 0.00868 0.00677 2.49122 R13 2.03577 -0.00007 -0.00095 0.00015 -0.00080 2.03496 R14 2.02800 0.00054 -0.00053 0.00275 0.00221 2.03021 R15 2.01662 0.00479 0.00485 0.00056 0.00541 2.02203 A1 2.08362 0.00031 0.00060 0.00158 0.00198 2.08560 A2 2.17016 0.00217 -0.00860 0.02402 0.01522 2.18538 A3 2.02773 -0.00244 0.00850 -0.02398 -0.01569 2.01205 A4 2.12847 -0.00045 -0.00186 -0.00025 -0.00211 2.12637 A5 2.12448 0.00044 0.00111 0.00169 0.00281 2.12729 A6 2.03023 0.00001 0.00074 -0.00145 -0.00070 2.02953 A7 1.84003 0.00495 0.02966 0.00613 0.03481 1.87484 A8 1.95148 -0.00013 0.00223 -0.04205 -0.04000 1.91148 A9 2.01226 -0.00583 -0.02157 0.04381 0.02093 2.03319 A10 1.85733 0.00023 -0.00628 0.02360 0.01849 1.87582 A11 1.85919 0.00088 -0.00555 0.02982 0.02270 1.88188 A12 1.93195 0.00067 0.00322 -0.05400 -0.05106 1.88090 A13 1.90931 0.00267 0.01710 -0.04716 -0.02927 1.88004 A14 1.86226 0.00461 0.00462 0.01567 0.01947 1.88173 A15 2.05567 -0.01334 -0.03797 0.04285 0.00448 2.06015 A16 1.84709 -0.00135 -0.00164 0.01274 0.01161 1.85870 A17 1.92065 0.00344 -0.00860 -0.00956 -0.01832 1.90233 A18 1.85608 0.00513 0.03017 -0.01425 0.01527 1.87135 A19 2.25614 -0.01256 -0.02652 -0.00614 -0.03265 2.22349 A20 1.96875 0.00760 0.00554 0.03007 0.03557 2.00432 A21 2.05829 0.00496 0.01886 -0.02389 -0.00496 2.05333 A22 2.10495 0.00130 0.00669 -0.00239 0.00414 2.10909 A23 2.15023 -0.00210 -0.00941 0.00567 -0.00391 2.14633 A24 2.02725 0.00086 0.00266 -0.00199 0.00050 2.02775 D1 -0.00188 0.00038 0.00632 0.01212 0.01860 0.01672 D2 -3.13951 0.00035 0.00264 0.01492 0.01772 -3.12179 D3 -3.07906 -0.00036 -0.00772 -0.01827 -0.02615 -3.10521 D4 0.06650 -0.00040 -0.01141 -0.01547 -0.02704 0.03946 D5 1.64157 0.00189 -0.00508 0.02524 0.01916 1.66073 D6 -0.36955 -0.00115 -0.01672 0.01453 -0.00189 -0.37144 D7 -2.59652 0.00309 -0.00514 0.09045 0.08569 -2.51083 D8 -1.43748 0.00108 -0.01862 -0.00505 -0.02445 -1.46194 D9 2.83459 -0.00196 -0.03026 -0.01577 -0.04551 2.78908 D10 0.60762 0.00228 -0.01868 0.06016 0.04207 0.64968 D11 -0.81979 -0.00101 -0.03763 -0.20173 -0.23975 -1.05954 D12 -2.81036 -0.00312 -0.04706 -0.20183 -0.24876 -3.05912 D13 1.38976 -0.00480 -0.06471 -0.22287 -0.28739 1.10237 D14 1.21448 0.00243 -0.01695 -0.14906 -0.16614 1.04834 D15 -0.77609 0.00032 -0.02638 -0.14916 -0.17515 -0.95124 D16 -2.85915 -0.00136 -0.04403 -0.17020 -0.21378 -3.07293 D17 -3.05653 0.00354 -0.02584 -0.13186 -0.15827 3.06839 D18 1.23609 0.00143 -0.03527 -0.13195 -0.16728 1.06881 D19 -0.84698 -0.00026 -0.05292 -0.15299 -0.20592 -1.05289 D20 -0.76513 0.00261 -0.02001 0.05423 0.03454 -0.73059 D21 2.37484 0.00287 0.02222 0.08347 0.10697 2.48181 D22 1.43891 -0.00166 -0.03285 0.01499 -0.01875 1.42016 D23 -1.70430 -0.00139 0.00939 0.04422 0.05368 -1.65062 D24 -2.85144 0.00116 -0.02295 0.01768 -0.00615 -2.85759 D25 0.28853 0.00142 0.01928 0.04691 0.06628 0.35481 D26 3.12083 0.00136 0.03760 0.04345 0.08035 -3.08201 D27 0.02258 -0.00032 0.03914 0.00624 0.04467 0.06725 D28 -0.01907 0.00108 -0.00750 0.01290 0.00611 -0.01296 D29 -3.11733 -0.00060 -0.00596 -0.02431 -0.02956 3.13630 Item Value Threshold Converged? Maximum Force 0.013345 0.000450 NO RMS Force 0.003353 0.000300 NO Maximum Displacement 0.488657 0.001800 NO RMS Displacement 0.173858 0.001200 NO Predicted change in Energy=-5.915735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201531 2.194405 0.017041 2 6 0 2.195785 0.877817 -0.034384 3 1 0 3.030079 2.737503 -0.403392 4 1 0 3.004878 0.324757 -0.472484 5 1 0 1.380227 0.298112 0.357096 6 6 0 1.126053 3.047773 0.654865 7 1 0 1.447470 3.271363 1.672334 8 1 0 0.206692 2.480696 0.721654 9 6 0 0.802007 4.395647 -0.048861 10 1 0 1.708444 4.995266 -0.048485 11 1 0 0.081371 4.926077 0.565353 12 6 0 0.237974 4.347476 -1.468583 13 6 0 0.622383 3.563996 -2.456661 14 1 0 -0.515758 5.086595 -1.681206 15 1 0 0.186557 3.656321 -3.434283 16 1 0 1.367747 2.804935 -2.341819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317604 0.000000 3 H 1.076202 2.071387 0.000000 4 H 2.092985 1.073517 2.413867 0.000000 5 H 2.094303 1.074453 3.041543 1.824391 0.000000 6 C 1.513839 2.515571 2.200338 3.495099 2.777393 7 H 2.113869 3.033467 2.664263 3.963363 3.251860 8 H 2.134907 2.664077 3.050114 3.728791 2.504748 9 C 2.609305 3.783906 2.799899 4.648036 4.157996 10 H 2.844688 4.146213 2.640108 4.865611 4.726042 11 H 3.501108 4.606390 3.797789 5.549427 4.811285 12 C 3.270833 4.234204 3.394480 4.982995 4.586415 13 C 3.238625 3.944436 3.270475 4.483962 4.376935 14 H 4.316535 5.270512 4.441171 6.044087 5.538864 15 H 4.255463 4.828705 4.256307 5.273946 5.203554 16 H 2.575299 3.118283 2.554485 3.510826 3.683539 6 7 8 9 10 6 C 0.000000 7 H 1.090204 0.000000 8 H 1.082249 1.751707 0.000000 9 C 1.554670 2.154797 2.148285 0.000000 10 H 2.150955 2.449728 3.028437 1.086816 0.000000 11 H 2.151138 2.414479 2.453573 1.085326 1.740388 12 C 2.643282 3.533590 2.878017 1.528418 2.144432 13 C 3.194020 4.220783 3.383493 2.553705 3.004559 14 H 3.508499 4.289005 3.617510 2.208725 2.760650 15 H 4.239589 5.274053 4.319064 3.519441 3.946206 16 H 3.016206 4.041947 3.292119 2.847469 3.189514 11 12 13 14 15 11 H 0.000000 12 C 2.120424 0.000000 13 C 3.358650 1.318299 0.000000 14 H 2.330099 1.076855 2.053047 0.000000 15 H 4.197671 2.084303 1.074343 2.369011 0.000000 16 H 3.821735 2.101990 1.070014 3.031497 1.820314 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 1.386919 0.001527 0.409580 2 6 0 2.365553 0.655925 -0.182129 3 1 0 1.168928 0.197022 1.445182 4 1 0 2.966826 1.372735 0.344267 5 1 0 2.604503 0.504100 -1.218614 6 6 0 0.522422 -1.054933 -0.244826 7 1 0 0.958399 -2.025804 -0.008440 8 1 0 0.557603 -0.935935 -1.319937 9 6 0 -0.972674 -1.088489 0.180099 10 1 0 -1.008516 -1.282955 1.248775 11 1 0 -1.436434 -1.941927 -0.304154 12 6 0 -1.835995 0.133419 -0.132439 13 6 0 -1.503473 1.402632 -0.004227 14 1 0 -2.845819 -0.090790 -0.431777 15 1 0 -2.215747 2.181566 -0.204577 16 1 0 -0.526256 1.721504 0.292922 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7309443 2.3133559 1.7777616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0284597039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684470852 A.U. after 13 cycles Convg = 0.3031D-08 -V/T = 2.0020 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 0.000920372 0.003745891 -0.003696744 2 6 -0.001348375 0.001853613 0.000010235 3 1 0.002103593 -0.000116533 0.001407574 4 1 0.000072456 0.000371657 0.000176477 5 1 -0.000159837 -0.000044046 0.000127963 6 6 -0.007472409 -0.003139004 -0.001263208 7 1 -0.001688533 0.001993362 -0.001934167 8 1 -0.000425392 -0.002768815 0.001723181 9 6 0.003783888 -0.000405341 -0.001880661 10 1 -0.000376443 0.002297159 -0.001681850 11 1 0.001689329 -0.001095502 0.001661297 12 6 0.004432331 -0.001861518 0.000122005 13 6 -0.001141054 -0.000167973 0.002060170 14 1 -0.000031017 0.000207871 0.002181063 15 1 -0.000562657 -0.000328328 0.000500969 16 1 0.000203749 -0.000542493 0.000485695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007472409 RMS 0.002025535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008280514 RMS 0.002259680 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.10D-04 DEPred=-5.92D-04 R= 3.55D-01 Trust test= 3.55D-01 RLast= 6.76D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00547 0.00603 0.01675 0.01692 Eigenvalues --- 0.03142 0.03191 0.03192 0.03214 0.03614 Eigenvalues --- 0.04614 0.05241 0.05394 0.09990 0.10182 Eigenvalues --- 0.13010 0.13845 0.15864 0.15984 0.16000 Eigenvalues --- 0.16017 0.16046 0.16326 0.20990 0.22571 Eigenvalues --- 0.24256 0.28748 0.29871 0.31365 0.35088 Eigenvalues --- 0.35347 0.35452 0.36006 0.36375 0.36653 Eigenvalues --- 0.36791 0.36811 0.36884 0.37207 0.41201 Eigenvalues --- 0.62969 0.65400 RFO step: Lambda=-2.62745961D-03 EMin= 3.63702518D-03 Quartic linear search produced a step of -0.45649. Iteration 1 RMS(Cart)= 0.17164757 RMS(Int)= 0.01217564 Iteration 2 RMS(Cart)= 0.01895299 RMS(Int)= 0.00017820 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00016188 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48991 -0.00219 0.00063 -0.00273 -0.00211 2.48780 R2 2.03373 0.00101 -0.00035 0.00194 0.00159 2.03532 R3 2.86074 -0.00132 -0.00158 -0.00052 -0.00211 2.85863 R4 2.02865 -0.00021 0.00025 -0.00072 -0.00047 2.02819 R5 2.03042 0.00019 -0.00001 0.00048 0.00048 2.03090 R6 2.06019 -0.00189 -0.00107 -0.00098 -0.00204 2.05814 R7 2.04515 0.00192 0.00131 0.00075 0.00206 2.04721 R8 2.93790 -0.00487 -0.00043 -0.01136 -0.01179 2.92611 R9 2.05379 0.00095 0.00047 0.00080 0.00127 2.05506 R10 2.05097 -0.00072 -0.00089 0.00037 -0.00051 2.05046 R11 2.88829 -0.00596 -0.00342 -0.00796 -0.01138 2.87691 R12 2.49122 -0.00210 -0.00309 0.00188 -0.00121 2.49001 R13 2.03496 -0.00027 0.00037 -0.00061 -0.00025 2.03472 R14 2.03021 -0.00026 -0.00101 0.00101 0.00000 2.03022 R15 2.02203 0.00058 -0.00247 0.00579 0.00332 2.02536 A1 2.08560 0.00057 -0.00090 0.00279 0.00197 2.08757 A2 2.18538 -0.00236 -0.00695 0.00263 -0.00422 2.18116 A3 2.01205 0.00178 0.00716 -0.00534 0.00192 2.01397 A4 2.12637 -0.00038 0.00096 -0.00211 -0.00115 2.12522 A5 2.12729 0.00012 -0.00128 0.00153 0.00025 2.12754 A6 2.02953 0.00026 0.00032 0.00058 0.00090 2.03043 A7 1.87484 0.00320 -0.01589 0.02905 0.01343 1.88827 A8 1.91148 0.00217 0.01826 -0.01524 0.00337 1.91485 A9 2.03319 -0.00828 -0.00955 -0.02713 -0.03613 1.99706 A10 1.87582 -0.00134 -0.00844 0.01110 0.00218 1.87800 A11 1.88188 0.00004 -0.01036 0.00861 -0.00131 1.88057 A12 1.88090 0.00450 0.02331 -0.00309 0.02040 1.90130 A13 1.88004 0.00442 0.01336 0.00221 0.01564 1.89568 A14 1.88173 0.00052 -0.00889 0.01559 0.00679 1.88852 A15 2.06015 -0.00806 -0.00204 -0.03945 -0.04126 2.01889 A16 1.85870 -0.00136 -0.00530 0.00357 -0.00204 1.85666 A17 1.90233 0.00137 0.00836 -0.00006 0.00850 1.91083 A18 1.87135 0.00351 -0.00697 0.02205 0.01515 1.88650 A19 2.22349 -0.00067 0.01490 -0.01645 -0.00158 2.22192 A20 2.00432 -0.00181 -0.01624 0.01036 -0.00590 1.99842 A21 2.05333 0.00255 0.00227 0.00713 0.00937 2.06270 A22 2.10909 -0.00010 -0.00189 0.00265 0.00084 2.10993 A23 2.14633 -0.00031 0.00178 -0.00476 -0.00290 2.14343 A24 2.02775 0.00041 -0.00023 0.00221 0.00206 2.02981 D1 0.01672 -0.00019 -0.00849 0.00276 -0.00578 0.01094 D2 -3.12179 -0.00038 -0.00809 0.00171 -0.00643 -3.12822 D3 -3.10521 0.00049 0.01194 -0.00234 0.00965 -3.09556 D4 0.03946 0.00031 0.01234 -0.00340 0.00900 0.04846 D5 1.66073 0.00196 -0.00875 0.10498 0.09657 1.75730 D6 -0.37144 0.00063 0.00086 0.08383 0.08462 -0.28682 D7 -2.51083 -0.00105 -0.03912 0.12049 0.08123 -2.42960 D8 -1.46194 0.00263 0.01116 0.09999 0.11141 -1.35053 D9 2.78908 0.00130 0.02078 0.07884 0.09946 2.88854 D10 0.64968 -0.00038 -0.01920 0.11550 0.09607 0.74576 D11 -1.05954 0.00204 0.10944 0.09677 0.20624 -0.85329 D12 -3.05912 0.00115 0.11356 0.08376 0.19717 -2.86195 D13 1.10237 0.00171 0.13119 0.06930 0.20035 1.30273 D14 1.04834 0.00067 0.07584 0.12307 0.19893 1.24727 D15 -0.95124 -0.00021 0.07996 0.11005 0.18985 -0.76138 D16 -3.07293 0.00034 0.09759 0.09560 0.19304 -2.87990 D17 3.06839 0.00143 0.07225 0.13885 0.21140 -3.00340 D18 1.06881 0.00055 0.07636 0.12584 0.20233 1.27113 D19 -1.05289 0.00110 0.09400 0.11138 0.20551 -0.84738 D20 -0.73059 0.00045 -0.01577 0.10229 0.08651 -0.64408 D21 2.48181 -0.00100 -0.04883 0.08387 0.03493 2.51674 D22 1.42016 0.00154 0.00856 0.07526 0.08382 1.50398 D23 -1.65062 0.00009 -0.02450 0.05684 0.03223 -1.61839 D24 -2.85759 0.00248 0.00281 0.09095 0.09392 -2.76367 D25 0.35481 0.00103 -0.03026 0.07253 0.04233 0.39715 D26 -3.08201 -0.00131 -0.03668 0.00449 -0.03212 -3.11413 D27 0.06725 -0.00038 -0.02039 -0.01273 -0.03305 0.03420 D28 -0.01296 0.00002 -0.00279 0.02344 0.02058 0.00762 D29 3.13630 0.00095 0.01349 0.00622 0.01965 -3.12724 Item Value Threshold Converged? Maximum Force 0.008281 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.592740 0.001800 NO RMS Displacement 0.173945 0.001200 NO Predicted change in Energy=-2.430058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248919 2.245285 0.095248 2 6 0 2.242840 0.945365 -0.112868 3 1 0 3.147433 2.809628 -0.089727 4 1 0 3.116265 0.423826 -0.454972 5 1 0 1.363658 0.348584 0.048013 6 6 0 1.080097 3.043325 0.629401 7 1 0 1.251311 3.229496 1.688747 8 1 0 0.170190 2.461929 0.541837 9 6 0 0.870093 4.412517 -0.062584 10 1 0 1.823652 4.934259 -0.096372 11 1 0 0.215653 5.011313 0.562312 12 6 0 0.270359 4.359751 -1.460876 13 6 0 0.501080 3.459901 -2.395359 14 1 0 -0.400967 5.169882 -1.689669 15 1 0 0.037434 3.536657 -3.361462 16 1 0 1.145424 2.617019 -2.243487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316489 0.000000 3 H 1.077046 2.072270 0.000000 4 H 2.091111 1.073270 2.413800 0.000000 5 H 2.093655 1.074705 3.042625 1.824907 0.000000 6 C 1.512723 2.510851 2.201281 3.490505 2.771290 7 H 2.122058 3.073468 2.633351 3.993166 3.317271 8 H 2.137169 2.650375 3.063290 3.718448 2.476783 9 C 2.573512 3.729358 2.785007 4.594444 4.095288 10 H 2.729130 4.010894 2.503297 4.705683 4.610950 11 H 3.464568 4.593179 3.723964 5.522088 4.829436 12 C 3.287429 4.167235 3.544078 4.960094 4.422839 13 C 3.276180 3.816594 3.569590 4.452196 4.049000 14 H 4.331408 5.227099 4.552115 6.034936 5.420180 15 H 4.301994 4.704463 4.572189 5.255150 4.852545 16 H 2.612579 2.922035 2.946832 3.448637 3.231778 6 7 8 9 10 6 C 0.000000 7 H 1.089122 0.000000 8 H 1.083337 1.753107 0.000000 9 C 1.548428 2.147562 2.158699 0.000000 10 H 2.157603 2.533859 3.041984 1.087489 0.000000 11 H 2.150521 2.348684 2.549871 1.085055 1.739386 12 C 2.599599 3.487101 2.760910 1.522396 2.145845 13 C 3.107727 4.158829 3.119704 2.546662 3.034513 14 H 3.477626 4.231881 3.555116 2.199228 2.746461 15 H 4.154216 5.203120 4.050729 3.513268 3.975510 16 H 2.905080 3.981056 2.955192 2.838302 3.231052 11 12 13 14 15 11 H 0.000000 12 C 2.126221 0.000000 13 C 3.352038 1.317657 0.000000 14 H 2.340252 1.076725 2.058087 0.000000 15 H 4.195518 2.084218 1.074344 2.377922 0.000000 16 H 3.803896 2.101270 1.071772 3.035646 1.822977 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 1.418057 -0.130774 0.406418 2 6 0 2.304297 0.689545 -0.117795 3 1 0 1.354828 -0.232478 1.476785 4 1 0 2.978800 1.258205 0.493418 5 1 0 2.391014 0.828495 -1.179945 6 6 0 0.473190 -1.007454 -0.385409 7 1 0 0.878071 -2.018434 -0.398742 8 1 0 0.425093 -0.660283 -1.410484 9 6 0 -0.963285 -1.081779 0.187868 10 1 0 -0.901517 -1.293251 1.252807 11 1 0 -1.465122 -1.931021 -0.264118 12 6 0 -1.827257 0.151633 -0.035590 13 6 0 -1.441915 1.411471 -0.012388 14 1 0 -2.868091 -0.058606 -0.213918 15 1 0 -2.148452 2.207174 -0.160297 16 1 0 -0.423150 1.704338 0.145863 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7052389 2.3786417 1.8258464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1510366539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686976415 A.U. after 13 cycles Convg = 0.4733D-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 0.000758250 0.002126143 0.000735803 2 6 -0.000319708 -0.000368428 -0.000583713 3 1 0.000513552 -0.000141369 0.000783127 4 1 0.000016179 0.000020383 -0.000312257 5 1 0.000106330 0.000020948 0.000430401 6 6 -0.002383602 -0.001679375 -0.001079273 7 1 0.000468764 0.000005623 -0.001198378 8 1 -0.000368763 -0.000485167 0.001131946 9 6 0.000418813 -0.001530068 -0.001295773 10 1 -0.000349400 0.001157979 -0.000787279 11 1 0.000072346 -0.000555722 -0.000098652 12 6 0.000538021 0.000567681 0.000008875 13 6 -0.000076737 -0.001127368 0.001436553 14 1 0.001090302 0.000996601 0.000021231 15 1 -0.000507719 -0.000008138 0.000538114 16 1 0.000023373 0.001000277 0.000269274 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383602 RMS 0.000850745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002558632 RMS 0.000701405 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.51D-03 DEPred=-2.43D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 6.72D-01 DXNew= 1.4270D+00 2.0173D+00 Trust test= 1.03D+00 RLast= 6.72D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00440 0.00629 0.01670 0.01691 Eigenvalues --- 0.03166 0.03192 0.03215 0.03229 0.03852 Eigenvalues --- 0.05100 0.05265 0.05454 0.09767 0.09896 Eigenvalues --- 0.12865 0.13675 0.15863 0.15975 0.16002 Eigenvalues --- 0.16018 0.16036 0.16399 0.20945 0.22730 Eigenvalues --- 0.23709 0.28595 0.30612 0.31672 0.35099 Eigenvalues --- 0.35347 0.35426 0.35850 0.36044 0.36476 Eigenvalues --- 0.36781 0.36813 0.36887 0.37223 0.38698 Eigenvalues --- 0.63041 0.65274 RFO step: Lambda=-7.03836113D-04 EMin= 4.01547469D-03 Quartic linear search produced a step of 0.34441. Iteration 1 RMS(Cart)= 0.11384179 RMS(Int)= 0.00573689 Iteration 2 RMS(Cart)= 0.00890621 RMS(Int)= 0.00005726 Iteration 3 RMS(Cart)= 0.00003760 RMS(Int)= 0.00005177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 0.00040 -0.00073 0.00114 0.00042 2.48822 R2 2.03532 0.00022 0.00055 0.00049 0.00103 2.03636 R3 2.85863 -0.00042 -0.00073 -0.00039 -0.00111 2.85752 R4 2.02819 0.00010 -0.00016 0.00035 0.00019 2.02838 R5 2.03090 -0.00003 0.00016 -0.00019 -0.00002 2.03088 R6 2.05814 -0.00109 -0.00070 -0.00265 -0.00336 2.05479 R7 2.04721 0.00048 0.00071 0.00034 0.00105 2.04826 R8 2.92611 0.00024 -0.00406 0.00567 0.00161 2.92771 R9 2.05506 0.00027 0.00044 0.00038 0.00082 2.05587 R10 2.05046 -0.00041 -0.00018 -0.00062 -0.00079 2.04966 R11 2.87691 -0.00256 -0.00392 -0.00454 -0.00845 2.86846 R12 2.49001 -0.00160 -0.00042 -0.00089 -0.00131 2.48870 R13 2.03472 0.00007 -0.00008 0.00009 0.00000 2.03472 R14 2.03022 -0.00027 0.00000 -0.00025 -0.00024 2.02997 R15 2.02536 -0.00073 0.00114 -0.00185 -0.00070 2.02465 A1 2.08757 -0.00001 0.00068 -0.00007 0.00060 2.08817 A2 2.18116 -0.00024 -0.00145 0.00339 0.00192 2.18308 A3 2.01397 0.00025 0.00066 -0.00307 -0.00242 2.01155 A4 2.12522 0.00002 -0.00040 0.00015 -0.00025 2.12497 A5 2.12754 -0.00009 0.00009 -0.00041 -0.00032 2.12721 A6 2.03043 0.00008 0.00031 0.00026 0.00057 2.03100 A7 1.88827 -0.00026 0.00463 -0.01260 -0.00812 1.88015 A8 1.91485 0.00109 0.00116 0.00666 0.00793 1.92277 A9 1.99706 -0.00183 -0.01244 -0.00089 -0.01338 1.98369 A10 1.87800 -0.00039 0.00075 0.00077 0.00149 1.87949 A11 1.88057 0.00038 -0.00045 0.00004 -0.00056 1.88001 A12 1.90130 0.00103 0.00703 0.00581 0.01286 1.91415 A13 1.89568 0.00072 0.00539 -0.00030 0.00504 1.90072 A14 1.88852 0.00000 0.00234 0.00566 0.00800 1.89652 A15 2.01889 0.00017 -0.01421 0.00724 -0.00695 2.01193 A16 1.85666 -0.00008 -0.00070 -0.00080 -0.00159 1.85508 A17 1.91083 -0.00063 0.00293 -0.00927 -0.00633 1.90450 A18 1.88650 -0.00020 0.00522 -0.00295 0.00227 1.88877 A19 2.22192 -0.00167 -0.00054 -0.01254 -0.01324 2.20868 A20 1.99842 0.00027 -0.00203 0.00809 0.00590 2.00432 A21 2.06270 0.00140 0.00323 0.00440 0.00748 2.07018 A22 2.10993 -0.00014 0.00029 0.00002 0.00030 2.11023 A23 2.14343 -0.00050 -0.00100 -0.00457 -0.00558 2.13784 A24 2.02981 0.00064 0.00071 0.00460 0.00530 2.03511 D1 0.01094 -0.00028 -0.00199 -0.00675 -0.00874 0.00220 D2 -3.12822 -0.00040 -0.00221 -0.01064 -0.01285 -3.14107 D3 -3.09556 -0.00023 0.00332 -0.01572 -0.01240 -3.10796 D4 0.04846 -0.00035 0.00310 -0.01961 -0.01651 0.03195 D5 1.75730 0.00055 0.03326 0.04729 0.08052 1.83782 D6 -0.28682 0.00056 0.02914 0.04987 0.07903 -0.20779 D7 -2.42960 -0.00032 0.02798 0.03775 0.06574 -2.36386 D8 -1.35053 0.00061 0.03837 0.03861 0.07695 -1.27357 D9 2.88854 0.00062 0.03426 0.04120 0.07547 2.96401 D10 0.74576 -0.00026 0.03309 0.02907 0.06218 0.80793 D11 -0.85329 0.00110 0.07103 0.00970 0.08070 -0.77259 D12 -2.86195 0.00082 0.06791 0.00782 0.07565 -2.78630 D13 1.30273 0.00096 0.06900 0.00241 0.07134 1.37407 D14 1.24727 -0.00012 0.06851 -0.00684 0.06172 1.30899 D15 -0.76138 -0.00040 0.06539 -0.00872 0.05667 -0.70471 D16 -2.87990 -0.00025 0.06648 -0.01412 0.05236 -2.82753 D17 -3.00340 0.00017 0.07281 -0.00284 0.07005 -2.93335 D18 1.27113 -0.00011 0.06968 -0.00471 0.06500 1.33613 D19 -0.84738 0.00004 0.07078 -0.01012 0.06069 -0.78670 D20 -0.64408 0.00055 0.02980 0.11697 0.14670 -0.49738 D21 2.51674 0.00039 0.01203 0.11997 0.13200 2.64874 D22 1.50398 0.00113 0.02887 0.11444 0.14329 1.64727 D23 -1.61839 0.00096 0.01110 0.11745 0.12859 -1.48980 D24 -2.76367 0.00059 0.03235 0.10696 0.13929 -2.62437 D25 0.39715 0.00043 0.01458 0.10996 0.12460 0.52175 D26 -3.11413 -0.00058 -0.01106 -0.00928 -0.02039 -3.13451 D27 0.03420 -0.00047 -0.01138 -0.01805 -0.02948 0.00472 D28 0.00762 -0.00043 0.00709 -0.01235 -0.00522 0.00240 D29 -3.12724 -0.00032 0.00677 -0.02112 -0.01431 -3.14155 Item Value Threshold Converged? Maximum Force 0.002559 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.389544 0.001800 NO RMS Displacement 0.114257 0.001200 NO Predicted change in Energy=-5.746959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.270830 2.266877 0.140677 2 6 0 2.284417 0.986799 -0.167449 3 1 0 3.183956 2.836871 0.090521 4 1 0 3.185884 0.487731 -0.468139 5 1 0 1.395076 0.384585 -0.130323 6 6 0 1.056282 3.034461 0.612098 7 1 0 1.166106 3.204199 1.680484 8 1 0 0.159829 2.443741 0.462953 9 6 0 0.890337 4.415529 -0.070089 10 1 0 1.857590 4.912654 -0.099394 11 1 0 0.249241 5.033674 0.549043 12 6 0 0.306682 4.380511 -1.470876 13 6 0 0.411351 3.396357 -2.339710 14 1 0 -0.238682 5.264085 -1.755854 15 1 0 -0.034745 3.470753 -3.314082 16 1 0 0.939286 2.489911 -2.121678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316711 0.000000 3 H 1.077593 2.073279 0.000000 4 H 2.091253 1.073371 2.414656 0.000000 5 H 2.093659 1.074694 3.043447 1.825308 0.000000 6 C 1.512134 2.511758 2.199563 3.491124 2.772690 7 H 2.114236 3.095535 2.595116 4.009399 3.358820 8 H 2.142771 2.652162 3.072230 3.721547 2.473446 9 C 2.562593 3.702584 2.789021 4.566790 4.062868 10 H 2.688594 3.949576 2.470665 4.634682 4.551734 11 H 3.450905 4.586120 3.694419 5.506735 4.836166 12 C 3.304910 4.138556 3.619321 4.944595 4.353058 13 C 3.299349 3.746073 3.729126 4.434063 3.862625 14 H 4.344852 5.213851 4.584203 6.016596 5.396391 15 H 4.324390 4.631398 4.727913 5.231660 4.658878 16 H 2.634578 2.808511 3.170606 3.433674 2.933536 6 7 8 9 10 6 C 0.000000 7 H 1.087346 0.000000 8 H 1.083892 1.753075 0.000000 9 C 1.549279 2.146596 2.169267 0.000000 10 H 2.162389 2.562213 3.048632 1.087920 0.000000 11 H 2.156883 2.338329 2.592905 1.084634 1.738362 12 C 2.590856 3.471800 2.740864 1.517922 2.137629 13 C 3.043037 4.094941 2.970801 2.533638 3.067537 14 H 3.500765 4.245584 3.610575 2.199213 2.694758 15 H 4.098241 5.143810 3.919005 3.503123 3.999278 16 H 2.789938 3.875318 2.700000 2.814146 3.286730 11 12 13 14 15 11 H 0.000000 12 C 2.123674 0.000000 13 C 3.324452 1.316962 0.000000 14 H 2.367215 1.076725 2.062000 0.000000 15 H 4.176972 2.083660 1.074214 2.384472 0.000000 16 H 3.752284 2.097165 1.071399 3.036030 1.825545 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 1.438929 -0.205665 0.388365 2 6 0 2.272719 0.710373 -0.058170 3 1 0 1.454860 -0.478102 1.430829 4 1 0 2.976200 1.197765 0.589663 5 1 0 2.287437 1.009749 -1.090219 6 6 0 0.448125 -0.967807 -0.462515 7 1 0 0.832090 -1.976519 -0.594395 8 1 0 0.371260 -0.513807 -1.443737 9 6 0 -0.960623 -1.078865 0.172591 10 1 0 -0.853761 -1.333683 1.224836 11 1 0 -1.485262 -1.908133 -0.289468 12 6 0 -1.827813 0.160585 0.046769 13 6 0 -1.408158 1.405958 -0.038805 14 1 0 -2.887714 -0.028491 0.032682 15 1 0 -2.105666 2.218983 -0.118862 16 1 0 -0.368517 1.664761 -0.030738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7176820 2.4081029 1.8494030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7391030388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687729495 A.U. after 12 cycles Convg = 0.9967D-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 0.000203852 0.000478916 -0.000062173 2 6 0.000447165 -0.000236470 0.000189831 3 1 -0.000203983 -0.000314505 0.000173186 4 1 -0.000028801 -0.000049590 -0.000033410 5 1 -0.000072854 -0.000021186 0.000091160 6 6 0.000699162 -0.000179002 -0.000379353 7 1 -0.000129372 0.000173739 0.000241897 8 1 0.000065404 0.000461904 0.000502802 9 6 -0.000346424 -0.001310445 -0.000806496 10 1 -0.000294618 0.000761880 0.000155980 11 1 -0.000605416 -0.000497586 0.000266595 12 6 0.000159935 -0.000430432 -0.000458414 13 6 -0.000966743 -0.000381772 0.000210086 14 1 0.001267723 0.000812088 0.000069509 15 1 0.000081550 -0.000035544 0.000210225 16 1 -0.000276579 0.000768005 -0.000371427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310445 RMS 0.000468467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003512650 RMS 0.000668524 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -7.53D-04 DEPred=-5.75D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.4000D+00 1.2961D+00 Trust test= 1.31D+00 RLast= 4.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 1 0 Eigenvalues --- 0.00174 0.00436 0.00748 0.01689 0.01715 Eigenvalues --- 0.03159 0.03190 0.03207 0.03264 0.03888 Eigenvalues --- 0.04988 0.05344 0.05457 0.09694 0.09946 Eigenvalues --- 0.12881 0.13631 0.15867 0.15990 0.16002 Eigenvalues --- 0.16012 0.16074 0.16386 0.20934 0.22497 Eigenvalues --- 0.24965 0.29196 0.30483 0.31706 0.35142 Eigenvalues --- 0.35346 0.35453 0.35980 0.36309 0.36704 Eigenvalues --- 0.36806 0.36826 0.36898 0.37220 0.43449 Eigenvalues --- 0.63061 0.65309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.00869984D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70693 -0.70693 Iteration 1 RMS(Cart)= 0.13595446 RMS(Int)= 0.03517884 Iteration 2 RMS(Cart)= 0.06197263 RMS(Int)= 0.00235042 Iteration 3 RMS(Cart)= 0.00342847 RMS(Int)= 0.00004205 Iteration 4 RMS(Cart)= 0.00000631 RMS(Int)= 0.00004185 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48822 0.00024 0.00030 -0.00023 0.00006 2.48829 R2 2.03636 -0.00035 0.00073 -0.00087 -0.00014 2.03621 R3 2.85752 0.00024 -0.00079 0.00145 0.00066 2.85818 R4 2.02838 0.00001 0.00013 -0.00021 -0.00008 2.02830 R5 2.03088 0.00008 -0.00002 0.00050 0.00048 2.03136 R6 2.05479 0.00025 -0.00237 0.00086 -0.00152 2.05327 R7 2.04826 -0.00038 0.00074 -0.00191 -0.00117 2.04709 R8 2.92771 0.00014 0.00114 -0.00292 -0.00178 2.92593 R9 2.05587 0.00008 0.00058 0.00060 0.00118 2.05705 R10 2.04966 0.00023 -0.00056 0.00125 0.00069 2.05035 R11 2.86846 0.00019 -0.00598 -0.00197 -0.00794 2.86051 R12 2.48870 -0.00039 -0.00093 -0.00022 -0.00115 2.48755 R13 2.03472 0.00001 0.00000 -0.00014 -0.00014 2.03458 R14 2.02997 -0.00023 -0.00017 -0.00060 -0.00077 2.02920 R15 2.02465 -0.00086 -0.00050 -0.00179 -0.00229 2.02236 A1 2.08817 -0.00022 0.00042 -0.00115 -0.00076 2.08741 A2 2.18308 0.00022 0.00136 0.00397 0.00530 2.18838 A3 2.01155 -0.00001 -0.00171 -0.00326 -0.00500 2.00655 A4 2.12497 0.00011 -0.00018 0.00042 0.00023 2.12520 A5 2.12721 -0.00011 -0.00023 -0.00054 -0.00078 2.12644 A6 2.03100 -0.00001 0.00041 0.00012 0.00051 2.03152 A7 1.88015 -0.00027 -0.00574 0.00350 -0.00242 1.87773 A8 1.92277 0.00013 0.00560 0.00357 0.00923 1.93201 A9 1.98369 0.00083 -0.00946 -0.00097 -0.01050 1.97319 A10 1.87949 -0.00003 0.00105 -0.00083 0.00025 1.87974 A11 1.88001 -0.00051 -0.00040 -0.00708 -0.00764 1.87237 A12 1.91415 -0.00022 0.00909 0.00157 0.01070 1.92485 A13 1.90072 -0.00086 0.00356 -0.00350 0.00006 1.90078 A14 1.89652 -0.00108 0.00566 -0.00312 0.00251 1.89903 A15 2.01193 0.00351 -0.00492 0.01571 0.01078 2.02271 A16 1.85508 0.00043 -0.00112 -0.00253 -0.00369 1.85139 A17 1.90450 -0.00101 -0.00447 -0.00443 -0.00891 1.89559 A18 1.88877 -0.00120 0.00160 -0.00346 -0.00190 1.88688 A19 2.20868 0.00188 -0.00936 0.00556 -0.00382 2.20486 A20 2.00432 -0.00158 0.00417 -0.00800 -0.00385 2.00047 A21 2.07018 -0.00030 0.00529 0.00242 0.00769 2.07786 A22 2.11023 -0.00007 0.00021 0.00023 0.00036 2.11058 A23 2.13784 0.00017 -0.00395 -0.00053 -0.00456 2.13328 A24 2.03511 -0.00010 0.00375 0.00027 0.00393 2.03905 D1 0.00220 -0.00013 -0.00618 -0.01015 -0.01634 -0.01413 D2 -3.14107 -0.00018 -0.00909 -0.01371 -0.02281 3.11931 D3 -3.10796 0.00009 -0.00876 0.00763 -0.00113 -3.10909 D4 0.03195 0.00004 -0.01167 0.00407 -0.00760 0.02435 D5 1.83782 -0.00014 0.05692 0.00824 0.06512 1.90294 D6 -0.20779 -0.00002 0.05587 0.00527 0.06114 -0.14664 D7 -2.36386 -0.00044 0.04648 0.00117 0.04770 -2.31616 D8 -1.27357 0.00008 0.05440 0.02530 0.07965 -1.19393 D9 2.96401 0.00020 0.05335 0.02233 0.07567 3.03968 D10 0.80793 -0.00023 0.04396 0.01823 0.06223 0.87017 D11 -0.77259 -0.00003 0.05705 0.01522 0.07223 -0.70036 D12 -2.78630 0.00050 0.05348 0.02178 0.07522 -2.71108 D13 1.37407 0.00047 0.05043 0.01787 0.06825 1.44232 D14 1.30899 -0.00020 0.04363 0.01418 0.05786 1.36685 D15 -0.70471 0.00033 0.04006 0.02074 0.06084 -0.64387 D16 -2.82753 0.00031 0.03702 0.01683 0.05388 -2.77366 D17 -2.93335 -0.00064 0.04952 0.01005 0.05958 -2.87377 D18 1.33613 -0.00011 0.04595 0.01661 0.06256 1.39869 D19 -0.78670 -0.00013 0.04290 0.01270 0.05560 -0.73110 D20 -0.49738 0.00039 0.10370 0.21091 0.31461 -0.18277 D21 2.64874 0.00055 0.09332 0.21704 0.31036 2.95910 D22 1.64727 0.00098 0.10129 0.21409 0.31537 1.96264 D23 -1.48980 0.00114 0.09090 0.22022 0.31112 -1.17868 D24 -2.62437 0.00031 0.09847 0.20690 0.30538 -2.31900 D25 0.52175 0.00047 0.08808 0.21303 0.30113 0.82287 D26 -3.13451 0.00007 -0.01441 0.00606 -0.00837 3.14031 D27 0.00472 -0.00010 -0.02084 -0.01106 -0.03191 -0.02719 D28 0.00240 -0.00010 -0.00369 -0.00030 -0.00398 -0.00158 D29 -3.14155 -0.00026 -0.01012 -0.01742 -0.02752 3.11411 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.900364 0.001800 NO RMS Displacement 0.191357 0.001200 NO Predicted change in Energy=-6.306134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311020 2.283800 0.199925 2 6 0 2.392537 1.029408 -0.192084 3 1 0 3.210935 2.865367 0.313839 4 1 0 3.335167 0.567504 -0.415976 5 1 0 1.519962 0.410624 -0.298087 6 6 0 1.034304 3.003280 0.574032 7 1 0 1.046943 3.156542 1.649639 8 1 0 0.169157 2.395562 0.338071 9 6 0 0.907687 4.397350 -0.087691 10 1 0 1.881082 4.884399 -0.073175 11 1 0 0.253768 5.014620 0.519427 12 6 0 0.382349 4.409980 -1.507270 13 6 0 0.210967 3.361659 -2.284725 14 1 0 0.135338 5.387311 -1.885407 15 1 0 -0.170611 3.471000 -3.282472 16 1 0 0.462834 2.370333 -1.969864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316744 0.000000 3 H 1.077518 2.072795 0.000000 4 H 2.091382 1.073328 2.414175 0.000000 5 H 2.093461 1.074950 3.042961 1.825782 0.000000 6 C 1.512486 2.515532 2.196462 3.493864 2.778187 7 H 2.112165 3.118856 2.559689 4.025649 3.399625 8 H 2.149222 2.662867 3.077941 3.732828 2.483818 9 C 2.553265 3.682215 2.795201 4.546223 4.038952 10 H 2.650009 3.890589 2.448424 4.568091 4.493958 11 H 3.433911 4.578481 3.661474 5.490613 4.844415 12 C 3.339900 4.147148 3.701779 4.967361 4.330258 13 C 3.427169 3.818087 3.999831 4.589133 3.790620 14 H 4.325967 5.191687 4.544908 5.968976 5.404090 15 H 4.437908 4.699105 4.973439 5.379365 4.596791 16 H 2.851537 2.946580 3.607273 3.730289 2.784388 6 7 8 9 10 6 C 0.000000 7 H 1.086544 0.000000 8 H 1.083272 1.752087 0.000000 9 C 1.548335 2.139465 2.175742 0.000000 10 H 2.162063 2.578636 3.048626 1.088542 0.000000 11 H 2.158172 2.314942 2.626692 1.085000 1.736745 12 C 2.595317 3.461050 2.740185 1.513718 2.127887 13 C 2.996466 4.027424 2.795380 2.526862 3.162115 14 H 3.541269 4.278306 3.727675 2.192790 2.566073 15 H 4.067334 5.089895 3.792141 3.496781 4.062847 16 H 2.683022 3.749681 2.326681 2.801654 3.453894 11 12 13 14 15 11 H 0.000000 12 C 2.118873 0.000000 13 C 3.255361 1.316353 0.000000 14 H 2.436422 1.076651 2.066021 0.000000 15 H 4.125202 2.082977 1.073805 2.391160 0.000000 16 H 3.637655 2.092996 1.070188 3.035877 1.826379 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 1.488381 -0.256637 0.352308 2 6 0 2.268038 0.759570 0.046905 3 1 0 1.596828 -0.742238 1.308067 4 1 0 3.006543 1.130887 0.731572 5 1 0 2.204566 1.257275 -0.903769 6 6 0 0.451244 -0.870424 -0.561598 7 1 0 0.818444 -1.846704 -0.865934 8 1 0 0.326761 -0.271898 -1.455885 9 6 0 -0.915377 -1.089005 0.132599 10 1 0 -0.742921 -1.445295 1.146621 11 1 0 -1.444555 -1.885619 -0.379849 12 6 0 -1.826602 0.118199 0.193194 13 6 0 -1.499799 1.357736 -0.106027 14 1 0 -2.831417 -0.094103 0.516387 15 1 0 -2.219553 2.151246 -0.032862 16 1 0 -0.509999 1.629820 -0.408629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7912219 2.3488971 1.8411086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4761035617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688322111 A.U. after 13 cycles Convg = 0.4252D-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 -0.000687127 -0.000976688 0.000090107 2 6 -0.000125793 0.000622892 0.000462088 3 1 -0.000356169 -0.000027738 -0.001094590 4 1 -0.000158054 -0.000088574 -0.000019199 5 1 0.000082059 -0.000030739 -0.000441818 6 6 0.002611459 0.001449655 0.000060160 7 1 -0.000641409 -0.000554088 0.000733751 8 1 -0.000049618 0.000309967 0.000868948 9 6 0.000258560 -0.000132534 -0.000280897 10 1 -0.000538727 0.000422850 0.000447465 11 1 -0.001253801 0.000175408 0.000239242 12 6 0.000766299 -0.002154807 -0.000222686 13 6 0.000187848 0.002344523 -0.000450214 14 1 0.000327181 0.000252608 0.000227128 15 1 0.000049061 -0.000814828 0.000124951 16 1 -0.000471771 -0.000797907 -0.000744439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002611459 RMS 0.000796788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002799150 RMS 0.000646649 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.93D-04 DEPred=-6.31D-04 R= 9.40D-01 SS= 1.41D+00 RLast= 8.01D-01 DXNew= 2.4000D+00 2.4024D+00 Trust test= 9.40D-01 RLast= 8.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00158 0.00548 0.00757 0.01716 0.01766 Eigenvalues --- 0.03157 0.03198 0.03235 0.03268 0.03836 Eigenvalues --- 0.05091 0.05417 0.05664 0.09647 0.10024 Eigenvalues --- 0.12915 0.13615 0.15863 0.15987 0.16002 Eigenvalues --- 0.16027 0.16194 0.16316 0.20826 0.22414 Eigenvalues --- 0.25020 0.29119 0.30372 0.31805 0.35145 Eigenvalues --- 0.35348 0.35488 0.36008 0.36323 0.36728 Eigenvalues --- 0.36806 0.36869 0.36909 0.37219 0.42494 Eigenvalues --- 0.63096 0.65338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.68281704D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89313 -0.29008 0.39694 Iteration 1 RMS(Cart)= 0.06003785 RMS(Int)= 0.00116832 Iteration 2 RMS(Cart)= 0.00235288 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00002651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002651 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48829 -0.00049 -0.00017 -0.00069 -0.00087 2.48742 R2 2.03621 -0.00043 -0.00040 -0.00030 -0.00070 2.03552 R3 2.85818 -0.00056 0.00037 -0.00173 -0.00136 2.85682 R4 2.02830 -0.00010 -0.00007 -0.00013 -0.00020 2.02810 R5 2.03136 -0.00001 -0.00004 -0.00004 -0.00008 2.03128 R6 2.05327 0.00064 0.00149 -0.00082 0.00068 2.05395 R7 2.04709 -0.00032 -0.00029 -0.00053 -0.00082 2.04627 R8 2.92593 -0.00030 -0.00045 -0.00173 -0.00217 2.92375 R9 2.05705 -0.00029 -0.00045 -0.00009 -0.00054 2.05651 R10 2.05035 0.00099 0.00024 0.00151 0.00176 2.05211 R11 2.86051 0.00069 0.00420 -0.00418 0.00002 2.86054 R12 2.48755 0.00008 0.00064 -0.00155 -0.00091 2.48664 R13 2.03458 0.00007 0.00001 0.00041 0.00042 2.03500 R14 2.02920 -0.00022 0.00018 -0.00090 -0.00072 2.02848 R15 2.02236 0.00041 0.00052 -0.00066 -0.00014 2.02222 A1 2.08741 0.00000 -0.00016 0.00012 -0.00007 2.08734 A2 2.18838 -0.00031 -0.00133 0.00102 -0.00035 2.18803 A3 2.00655 0.00033 0.00149 -0.00052 0.00093 2.00748 A4 2.12520 0.00007 0.00007 0.00023 0.00030 2.12550 A5 2.12644 0.00017 0.00021 0.00080 0.00101 2.12744 A6 2.03152 -0.00024 -0.00028 -0.00099 -0.00128 2.03024 A7 1.87773 0.00075 0.00348 0.00067 0.00425 1.88198 A8 1.93201 -0.00053 -0.00413 0.00241 -0.00178 1.93023 A9 1.97319 0.00000 0.00643 -0.00260 0.00388 1.97706 A10 1.87974 -0.00054 -0.00062 -0.00480 -0.00543 1.87431 A11 1.87237 0.00030 0.00104 0.00282 0.00398 1.87635 A12 1.92485 0.00004 -0.00625 0.00131 -0.00497 1.91989 A13 1.90078 -0.00002 -0.00201 0.00218 0.00017 1.90095 A14 1.89903 -0.00039 -0.00344 -0.00095 -0.00436 1.89467 A15 2.02271 0.00098 0.00161 0.01098 0.01259 2.03531 A16 1.85139 0.00012 0.00102 -0.00020 0.00083 1.85222 A17 1.89559 -0.00071 0.00346 -0.00706 -0.00363 1.89196 A18 1.88688 -0.00005 -0.00070 -0.00586 -0.00654 1.88034 A19 2.20486 0.00280 0.00566 0.00387 0.00955 2.21441 A20 2.00047 -0.00180 -0.00193 -0.00477 -0.00668 1.99378 A21 2.07786 -0.00100 -0.00379 0.00090 -0.00287 2.07500 A22 2.11058 0.00034 -0.00016 -0.00017 -0.00033 2.11026 A23 2.13328 0.00093 0.00270 0.00420 0.00691 2.14020 A24 2.03905 -0.00127 -0.00252 -0.00384 -0.00636 2.03269 D1 -0.01413 0.00023 0.00522 0.00131 0.00652 -0.00761 D2 3.11931 0.00059 0.00754 0.00846 0.01600 3.13531 D3 -3.10909 -0.00024 0.00504 -0.01580 -0.01075 -3.11984 D4 0.02435 0.00011 0.00737 -0.00864 -0.00128 0.02307 D5 1.90294 -0.00037 -0.03892 0.05272 0.01384 1.91677 D6 -0.14664 0.00013 -0.03791 0.05676 0.01886 -0.12779 D7 -2.31616 0.00049 -0.03119 0.05512 0.02389 -2.29227 D8 -1.19393 -0.00082 -0.03906 0.03630 -0.00272 -1.19665 D9 3.03968 -0.00031 -0.03804 0.04035 0.00230 3.04198 D10 0.87017 0.00004 -0.03133 0.03870 0.00733 0.87750 D11 -0.70036 -0.00116 -0.03975 -0.06919 -0.10893 -0.80929 D12 -2.71108 -0.00109 -0.03807 -0.06961 -0.10766 -2.81874 D13 1.44232 -0.00141 -0.03561 -0.06889 -0.10447 1.33785 D14 1.36685 -0.00005 -0.03068 -0.06803 -0.09875 1.26810 D15 -0.64387 0.00003 -0.02900 -0.06846 -0.09748 -0.74134 D16 -2.77366 -0.00030 -0.02654 -0.06774 -0.09428 -2.86794 D17 -2.87377 -0.00050 -0.03417 -0.07144 -0.10563 -2.97940 D18 1.39869 -0.00042 -0.03249 -0.07186 -0.10436 1.29433 D19 -0.73110 -0.00075 -0.03003 -0.07114 -0.10117 -0.83227 D20 -0.18277 0.00003 -0.09185 0.12954 0.03770 -0.14507 D21 2.95910 0.00017 -0.08556 0.12457 0.03899 2.99809 D22 1.96264 0.00014 -0.09058 0.13466 0.04408 2.00672 D23 -1.17868 0.00028 -0.08429 0.12968 0.04537 -1.13330 D24 -2.31900 -0.00011 -0.08793 0.12774 0.03983 -2.27917 D25 0.82287 0.00003 -0.08164 0.12276 0.04112 0.86400 D26 3.14031 -0.00001 0.00899 -0.01469 -0.00569 3.13462 D27 -0.02719 0.00031 0.01511 -0.00560 0.00952 -0.01767 D28 -0.00158 -0.00016 0.00250 -0.00951 -0.00703 -0.00861 D29 3.11411 0.00016 0.00862 -0.00043 0.00818 3.12229 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.175065 0.001800 NO RMS Displacement 0.059857 0.001200 NO Predicted change in Energy=-2.893369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301795 2.289067 0.176484 2 6 0 2.355831 1.034377 -0.217776 3 1 0 3.208023 2.868609 0.232430 4 1 0 3.282091 0.568174 -0.494372 5 1 0 1.475600 0.420755 -0.281700 6 6 0 1.049483 3.017193 0.608891 7 1 0 1.115674 3.185527 1.680637 8 1 0 0.173149 2.406593 0.430712 9 6 0 0.879649 4.397358 -0.069401 10 1 0 1.826212 4.932284 -0.022706 11 1 0 0.173229 4.983161 0.511156 12 6 0 0.403754 4.392781 -1.506372 13 6 0 0.263660 3.343857 -2.288452 14 1 0 0.165341 5.367906 -1.896175 15 1 0 -0.089500 3.450878 -3.296452 16 1 0 0.499450 2.350218 -1.968721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316285 0.000000 3 H 1.077148 2.072034 0.000000 4 H 2.091052 1.073223 2.413655 0.000000 5 H 2.093590 1.074907 3.042632 1.824930 0.000000 6 C 1.511764 2.514256 2.196155 3.492767 2.777808 7 H 2.114947 3.125605 2.564306 4.034174 3.409439 8 H 2.146993 2.658498 3.076237 3.728416 2.479407 9 C 2.554966 3.675700 2.801696 4.540372 4.026612 10 H 2.693038 3.938556 2.496648 4.624663 4.532537 11 H 3.449775 4.570338 3.709312 5.492561 4.810441 12 C 3.295478 4.092671 3.634619 4.892503 4.292512 13 C 3.367861 3.741467 3.905123 4.475943 3.747049 14 H 4.282476 5.137581 4.476087 5.892081 5.366340 15 H 4.373715 4.614906 4.864741 5.246834 4.551912 16 H 2.802515 2.871131 3.528478 3.618353 2.742578 6 7 8 9 10 6 C 0.000000 7 H 1.086903 0.000000 8 H 1.082839 1.748544 0.000000 9 C 1.547184 2.141700 2.170807 0.000000 10 H 2.160971 2.541142 3.052428 1.088258 0.000000 11 H 2.154624 2.342516 2.577824 1.085929 1.737800 12 C 2.604523 3.481568 2.783956 1.513731 2.125020 13 C 3.019739 4.062594 2.877587 2.532489 3.177778 14 H 3.547240 4.296452 3.766144 2.188447 2.541287 15 H 4.091096 5.127794 3.879595 3.499847 4.072091 16 H 2.718726 3.794112 2.422174 2.818288 3.494900 11 12 13 14 15 11 H 0.000000 12 C 2.114736 0.000000 13 C 3.245505 1.315872 0.000000 14 H 2.437895 1.076874 2.064056 0.000000 15 H 4.112760 2.082034 1.073424 2.387618 0.000000 16 H 3.631611 2.096422 1.070113 3.036994 1.822411 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 1.461881 -0.244954 0.373617 2 6 0 2.239366 0.758520 0.025528 3 1 0 1.536647 -0.656348 1.366297 4 1 0 2.947319 1.188251 0.708127 5 1 0 2.199768 1.193452 -0.956658 6 6 0 0.458314 -0.927732 -0.527547 7 1 0 0.833561 -1.923401 -0.749338 8 1 0 0.369088 -0.398572 -1.468063 9 6 0 -0.936177 -1.090062 0.122700 10 1 0 -0.811548 -1.472009 1.134080 11 1 0 -1.484905 -1.852497 -0.422124 12 6 0 -1.804495 0.148381 0.183237 13 6 0 -1.447572 1.378530 -0.118187 14 1 0 -2.813155 -0.034649 0.513029 15 1 0 -2.147627 2.189079 -0.046279 16 1 0 -0.457048 1.630597 -0.435154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6572046 2.4132155 1.8629652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8086689495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688790362 A.U. after 11 cycles Convg = 0.5088D-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 -0.000356322 0.000258765 -0.000567697 2 6 0.000047804 0.000013161 0.000219737 3 1 -0.000084171 -0.000028080 -0.000427216 4 1 0.000010191 -0.000116642 0.000181689 5 1 -0.000003330 -0.000098959 0.000087578 6 6 0.001033795 0.000548254 -0.001181714 7 1 -0.000336438 0.000247735 0.000391775 8 1 -0.000465986 -0.000430630 0.000046476 9 6 0.000355180 0.000625718 0.000360418 10 1 -0.000152881 0.000356173 0.000622916 11 1 -0.000531366 0.000077980 0.000555040 12 6 0.001201148 -0.002012195 0.000056854 13 6 -0.001288359 0.000761138 -0.000160040 14 1 0.000271222 0.000232382 0.000252751 15 1 0.000138994 -0.000263101 -0.000337672 16 1 0.000160519 -0.000171698 -0.000100895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012195 RMS 0.000546229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001554061 RMS 0.000391886 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -4.68D-04 DEPred=-2.89D-04 R= 1.62D+00 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.0363D+00 9.8336D-01 Trust test= 1.62D+00 RLast= 3.28D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00131 0.00408 0.00702 0.01719 0.01832 Eigenvalues --- 0.03156 0.03201 0.03253 0.03364 0.03790 Eigenvalues --- 0.05125 0.05399 0.05614 0.09697 0.10200 Eigenvalues --- 0.13020 0.13649 0.15870 0.15928 0.15999 Eigenvalues --- 0.16014 0.16145 0.16327 0.20693 0.22649 Eigenvalues --- 0.23856 0.29084 0.30473 0.31711 0.35163 Eigenvalues --- 0.35348 0.35412 0.35930 0.36316 0.36737 Eigenvalues --- 0.36807 0.36828 0.36893 0.37289 0.43052 Eigenvalues --- 0.63091 0.65293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.23833037D-05. EnCoef did 2 forward-backward iterations Matrix for removal 2 Erem= -231.687729494838 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.71221 0.15822 0.00000 0.12957 RFO step: Lambda=-4.14083822D-04 EMin= 1.31123985D-03 Iteration 1 RMS(Cart)= 0.04506722 RMS(Int)= 0.00110003 Iteration 2 RMS(Cart)= 0.00169807 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48742 0.00005 0.00019 -0.00031 -0.00012 2.48730 R2 2.03552 -0.00011 0.00009 -0.00057 -0.00048 2.03503 R3 2.85682 -0.00019 0.00045 -0.00149 -0.00104 2.85578 R4 2.02810 0.00001 0.00004 -0.00003 0.00001 2.02811 R5 2.03128 0.00005 -0.00004 0.00011 0.00008 2.03136 R6 2.05395 0.00040 0.00044 0.00110 0.00154 2.05549 R7 2.04627 0.00061 0.00025 0.00143 0.00168 2.04795 R8 2.92375 -0.00092 0.00065 -0.00623 -0.00558 2.91817 R9 2.05651 0.00007 -0.00010 0.00003 -0.00008 2.05643 R10 2.05211 0.00068 -0.00049 0.00326 0.00277 2.05488 R11 2.86054 0.00013 0.00212 -0.00255 -0.00043 2.86011 R12 2.48664 0.00020 0.00058 -0.00100 -0.00042 2.48622 R13 2.03500 0.00006 -0.00010 0.00071 0.00061 2.03561 R14 2.02848 0.00025 0.00034 0.00026 0.00060 2.02908 R15 2.02222 0.00016 0.00043 0.00016 0.00059 2.02281 A1 2.08734 -0.00005 0.00004 -0.00054 -0.00049 2.08685 A2 2.18803 -0.00016 -0.00084 0.00063 -0.00020 2.18783 A3 2.00748 0.00020 0.00069 -0.00008 0.00061 2.00810 A4 2.12550 0.00005 -0.00008 0.00060 0.00052 2.12602 A5 2.12744 0.00002 -0.00015 0.00074 0.00059 2.12803 A6 2.03024 -0.00007 0.00023 -0.00134 -0.00112 2.02912 A7 1.88198 0.00049 0.00014 0.00473 0.00490 1.88688 A8 1.93023 -0.00039 -0.00171 -0.00023 -0.00195 1.92828 A9 1.97706 0.00014 0.00198 0.00117 0.00316 1.98022 A10 1.87431 -0.00007 0.00134 -0.00365 -0.00232 1.87198 A11 1.87635 -0.00061 -0.00008 -0.00393 -0.00399 1.87236 A12 1.91989 0.00042 -0.00162 0.00158 -0.00005 1.91983 A13 1.90095 0.00007 -0.00071 -0.00184 -0.00257 1.89839 A14 1.89467 0.00008 -0.00011 -0.00078 -0.00089 1.89379 A15 2.03531 -0.00085 -0.00412 0.00471 0.00059 2.03590 A16 1.85222 -0.00021 0.00045 -0.00114 -0.00068 1.85154 A17 1.89196 0.00047 0.00302 0.00073 0.00376 1.89572 A18 1.88034 0.00048 0.00183 -0.00218 -0.00033 1.88001 A19 2.21441 0.00155 -0.00054 0.00987 0.00933 2.22373 A20 1.99378 -0.00117 0.00166 -0.00895 -0.00729 1.98649 A21 2.07500 -0.00039 -0.00114 -0.00091 -0.00206 2.07294 A22 2.11026 0.00035 0.00001 0.00170 0.00171 2.11196 A23 2.14020 -0.00007 -0.00067 0.00299 0.00232 2.14251 A24 2.03269 -0.00029 0.00063 -0.00474 -0.00411 2.02858 D1 -0.00761 0.00011 0.00137 0.00218 0.00355 -0.00405 D2 3.13531 -0.00016 0.00002 -0.00342 -0.00340 3.13191 D3 -3.11984 0.00025 0.00485 0.00173 0.00658 -3.11327 D4 0.02307 -0.00003 0.00349 -0.00387 -0.00038 0.02270 D5 1.91677 -0.00029 -0.02285 -0.03378 -0.05663 1.86014 D6 -0.12779 -0.00028 -0.02359 -0.03204 -0.05563 -0.18341 D7 -2.29227 -0.00063 -0.02157 -0.03481 -0.05639 -2.34866 D8 -1.19665 -0.00016 -0.01951 -0.03421 -0.05371 -1.25036 D9 3.04198 -0.00014 -0.02025 -0.03246 -0.05271 2.98927 D10 0.87750 -0.00050 -0.01823 -0.03524 -0.05347 0.82402 D11 -0.80929 -0.00037 0.01153 -0.07615 -0.06460 -0.87389 D12 -2.81874 -0.00020 0.01143 -0.07341 -0.06197 -2.88071 D13 1.33785 -0.00031 0.01198 -0.07323 -0.06124 1.27661 D14 1.26810 -0.00008 0.01292 -0.07220 -0.05928 1.20882 D15 -0.74134 0.00009 0.01283 -0.06946 -0.05665 -0.79799 D16 -2.86794 -0.00002 0.01337 -0.06928 -0.05592 -2.92386 D17 -2.97940 -0.00029 0.01360 -0.07793 -0.06432 -3.04372 D18 1.29433 -0.00012 0.01350 -0.07518 -0.06168 1.23265 D19 -0.83227 -0.00023 0.01405 -0.07500 -0.06096 -0.89322 D20 -0.14507 0.00034 -0.07062 0.12654 0.05591 -0.08915 D21 2.99809 0.00020 -0.06854 0.11506 0.04651 3.04461 D22 2.00672 0.00019 -0.07212 0.12810 0.05600 2.06272 D23 -1.13330 0.00006 -0.07003 0.11662 0.04660 -1.08670 D24 -2.27917 0.00043 -0.06908 0.12603 0.05694 -2.22223 D25 0.86400 0.00030 -0.06700 0.11454 0.04754 0.91153 D26 3.13462 0.00011 0.00536 -0.00543 -0.00007 3.13455 D27 -0.01767 -0.00021 0.00521 -0.01242 -0.00720 -0.02487 D28 -0.00861 0.00025 0.00321 0.00652 0.00974 0.00113 D29 3.12229 -0.00007 0.00307 -0.00046 0.00260 3.12490 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.207085 0.001800 NO RMS Displacement 0.045226 0.001200 NO Predicted change in Energy=-1.899642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295652 2.291427 0.139756 2 6 0 2.351966 1.021605 -0.202027 3 1 0 3.192983 2.886584 0.122845 4 1 0 3.271351 0.557056 -0.503272 5 1 0 1.481770 0.390624 -0.190367 6 6 0 1.055441 3.016622 0.608508 7 1 0 1.146389 3.184601 1.679320 8 1 0 0.175782 2.403060 0.452904 9 6 0 0.861498 4.396353 -0.057354 10 1 0 1.790025 4.958000 0.023939 11 1 0 0.121517 4.953513 0.512233 12 6 0 0.422637 4.395380 -1.505834 13 6 0 0.274725 3.353505 -2.295486 14 1 0 0.210075 5.376431 -1.896615 15 1 0 -0.050465 3.471605 -3.311964 16 1 0 0.482095 2.352372 -1.978404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316220 0.000000 3 H 1.076894 2.071473 0.000000 4 H 2.091295 1.073230 2.413476 0.000000 5 H 2.093904 1.074948 3.042395 1.824338 0.000000 6 C 1.511212 2.513571 2.195874 3.492246 2.777737 7 H 2.118685 3.109893 2.588431 4.022831 3.378538 8 H 2.145780 2.659536 3.073473 3.728881 2.483807 9 C 2.554676 3.692066 2.783468 4.554826 4.055649 10 H 2.716557 3.982718 2.503764 4.673391 4.582779 11 H 3.457211 4.576568 3.722596 5.502866 4.812887 12 C 3.262327 4.099340 3.550194 4.883957 4.346296 13 C 3.338048 3.759689 3.818713 4.473469 3.829770 14 H 4.244254 5.140412 4.378960 5.877005 5.420955 15 H 4.337218 4.630970 4.760264 5.236201 4.645917 16 H 2.789141 2.902219 3.471245 3.630306 2.836350 6 7 8 9 10 6 C 0.000000 7 H 1.087717 0.000000 8 H 1.083730 1.748423 0.000000 9 C 1.544229 2.136713 2.168821 0.000000 10 H 2.156451 2.509880 3.052459 1.088218 0.000000 11 H 2.152447 2.354040 2.551720 1.087395 1.738497 12 C 2.602279 3.483534 2.804805 1.513504 2.127557 13 C 3.025919 4.072764 2.909773 2.537926 3.201604 14 H 3.543865 4.297454 3.789768 2.183526 2.521875 15 H 4.098797 5.140792 3.920102 3.504186 4.089623 16 H 2.731679 3.809572 2.451052 2.830590 3.536857 11 12 13 14 15 11 H 0.000000 12 C 2.115367 0.000000 13 C 3.235240 1.315649 0.000000 14 H 2.447294 1.077197 2.062888 0.000000 15 H 4.104888 2.083096 1.073743 2.387353 0.000000 16 H 3.619285 2.097794 1.070425 3.037370 1.820627 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 1.437191 -0.221266 0.392753 2 6 0 2.258947 0.735395 0.015989 3 1 0 1.454913 -0.565851 1.412874 4 1 0 2.949904 1.189669 0.700120 5 1 0 2.279534 1.101960 -0.994318 6 6 0 0.459004 -0.938938 -0.508281 7 1 0 0.841425 -1.940330 -0.692931 8 1 0 0.390025 -0.439212 -1.467440 9 6 0 -0.947807 -1.091973 0.109866 10 1 0 -0.846982 -1.503749 1.112110 11 1 0 -1.499105 -1.831700 -0.465723 12 6 0 -1.796187 0.159169 0.184633 13 6 0 -1.441101 1.385767 -0.132073 14 1 0 -2.799719 -0.016020 0.534756 15 1 0 -2.133240 2.201991 -0.044632 16 1 0 -0.457034 1.634317 -0.472137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6574296 2.4119403 1.8636081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8239692978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689026423 A.U. after 11 cycles Convg = 0.2756D-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 0.000278436 0.000608437 -0.000181776 2 6 -0.000084733 -0.000340570 0.000599828 3 1 0.000107119 0.000028944 -0.000385402 4 1 0.000039319 0.000065414 0.000015389 5 1 -0.000136987 0.000065412 -0.000162259 6 6 -0.000545603 -0.000328196 -0.000368928 7 1 0.000057136 -0.000260868 0.000008073 8 1 -0.000111543 -0.000248128 0.000026897 9 6 0.000027062 0.000327498 0.000189010 10 1 -0.000176223 0.000423257 -0.000026937 11 1 0.000078032 -0.000279986 0.000077064 12 6 0.000413856 0.000114393 0.000081196 13 6 -0.000367323 -0.000374650 -0.000109569 14 1 0.000372856 0.000078304 -0.000120604 15 1 -0.000149062 0.000126983 0.000064390 16 1 0.000197656 -0.000006245 0.000293629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608437 RMS 0.000254887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000863436 RMS 0.000237945 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.36D-04 DEPred=-1.90D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 4.0363D+00 7.8171D-01 Trust test= 1.24D+00 RLast= 2.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00129 0.00279 0.00705 0.01721 0.01846 Eigenvalues --- 0.03169 0.03205 0.03250 0.03386 0.03786 Eigenvalues --- 0.05129 0.05407 0.05678 0.09734 0.10201 Eigenvalues --- 0.13230 0.13664 0.15864 0.15985 0.16006 Eigenvalues --- 0.16069 0.16321 0.16405 0.21244 0.22668 Eigenvalues --- 0.24607 0.29596 0.30532 0.31637 0.35126 Eigenvalues --- 0.35349 0.35497 0.35956 0.36317 0.36750 Eigenvalues --- 0.36808 0.36853 0.36891 0.37266 0.44129 Eigenvalues --- 0.63093 0.65231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.67638421D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76620 -0.56757 0.02326 -0.23795 0.01605 Iteration 1 RMS(Cart)= 0.07110702 RMS(Int)= 0.00306420 Iteration 2 RMS(Cart)= 0.00550849 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000966 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48730 0.00008 -0.00026 -0.00014 -0.00040 2.48689 R2 2.03503 0.00011 -0.00056 0.00058 0.00002 2.03506 R3 2.85578 0.00000 -0.00090 -0.00023 -0.00114 2.85464 R4 2.02811 0.00000 -0.00005 -0.00008 -0.00013 2.02799 R5 2.03136 0.00007 0.00015 0.00022 0.00037 2.03173 R6 2.05549 -0.00003 0.00103 -0.00043 0.00060 2.05609 R7 2.04795 0.00023 0.00085 0.00033 0.00118 2.04913 R8 2.91817 0.00012 -0.00513 0.00166 -0.00347 2.91470 R9 2.05643 0.00007 0.00008 0.00004 0.00012 2.05656 R10 2.05488 -0.00016 0.00264 -0.00089 0.00175 2.05663 R11 2.86011 -0.00034 -0.00195 -0.00167 -0.00362 2.85649 R12 2.48622 0.00009 -0.00074 0.00022 -0.00052 2.48569 R13 2.03561 0.00004 0.00052 0.00021 0.00073 2.03634 R14 2.02908 0.00000 0.00015 -0.00028 -0.00013 2.02895 R15 2.02281 0.00013 -0.00007 0.00084 0.00076 2.02357 A1 2.08685 0.00013 -0.00057 0.00086 0.00029 2.08714 A2 2.18783 -0.00058 0.00092 -0.00381 -0.00289 2.18494 A3 2.00810 0.00045 -0.00041 0.00309 0.00267 2.01077 A4 2.12602 -0.00005 0.00051 -0.00071 -0.00022 2.12580 A5 2.12803 -0.00005 0.00049 -0.00009 0.00038 2.12841 A6 2.02912 0.00010 -0.00101 0.00087 -0.00015 2.02897 A7 1.88688 -0.00002 0.00420 -0.00228 0.00192 1.88880 A8 1.92828 -0.00003 0.00007 -0.00176 -0.00169 1.92659 A9 1.98022 -0.00030 0.00107 -0.00129 -0.00022 1.98000 A10 1.87198 -0.00010 -0.00283 -0.00113 -0.00396 1.86802 A11 1.87236 0.00010 -0.00395 0.00476 0.00081 1.87317 A12 1.91983 0.00036 0.00114 0.00180 0.00294 1.92278 A13 1.89839 0.00046 -0.00200 0.00429 0.00229 1.90068 A14 1.89379 0.00011 -0.00112 0.00050 -0.00062 1.89317 A15 2.03590 -0.00086 0.00546 -0.00339 0.00206 2.03796 A16 1.85154 -0.00018 -0.00115 -0.00013 -0.00130 1.85024 A17 1.89572 0.00009 0.00029 -0.00265 -0.00238 1.89334 A18 1.88001 0.00042 -0.00201 0.00162 -0.00040 1.87961 A19 2.22373 -0.00064 0.00841 -0.00657 0.00181 2.22554 A20 1.98649 0.00031 -0.00787 0.00487 -0.00302 1.98347 A21 2.07294 0.00033 -0.00056 0.00168 0.00109 2.07403 A22 2.11196 0.00002 0.00132 -0.00042 0.00089 2.11285 A23 2.14251 -0.00033 0.00223 -0.00160 0.00061 2.14313 A24 2.02858 0.00031 -0.00362 0.00215 -0.00148 2.02710 D1 -0.00405 -0.00002 0.00053 -0.00018 0.00035 -0.00370 D2 3.13191 0.00015 -0.00428 0.01477 0.01049 -3.14079 D3 -3.11327 0.00003 0.00285 -0.00571 -0.00286 -3.11612 D4 0.02270 0.00019 -0.00196 0.00924 0.00728 0.02998 D5 1.86014 -0.00024 -0.02748 -0.02966 -0.05714 1.80300 D6 -0.18341 -0.00009 -0.02658 -0.02598 -0.05255 -0.23597 D7 -2.34866 -0.00032 -0.02893 -0.02603 -0.05497 -2.40362 D8 -1.25036 -0.00019 -0.02526 -0.03493 -0.06019 -1.31055 D9 2.98927 -0.00004 -0.02435 -0.03125 -0.05560 2.93367 D10 0.82402 -0.00027 -0.02670 -0.03131 -0.05801 0.76601 D11 -0.87389 0.00009 -0.05640 -0.01488 -0.07129 -0.94518 D12 -2.88071 0.00000 -0.05339 -0.01726 -0.07064 -2.95135 D13 1.27661 -0.00004 -0.05367 -0.01740 -0.07107 1.20553 D14 1.20882 -0.00005 -0.05319 -0.01529 -0.06849 1.14034 D15 -0.79799 -0.00014 -0.05018 -0.01766 -0.06784 -0.86583 D16 -2.92386 -0.00018 -0.05046 -0.01781 -0.06827 -2.99213 D17 -3.04372 0.00008 -0.05817 -0.01302 -0.07119 -3.11491 D18 1.23265 -0.00001 -0.05515 -0.01539 -0.07054 1.16211 D19 -0.89322 -0.00005 -0.05544 -0.01553 -0.07097 -0.96419 D20 -0.08915 0.00018 0.11778 0.04472 0.16249 0.07334 D21 3.04461 0.00013 0.11013 0.04172 0.15186 -3.08671 D22 2.06272 0.00024 0.11934 0.04579 0.16511 2.22783 D23 -1.08670 0.00019 0.11169 0.04279 0.15448 -0.93222 D24 -2.22223 0.00030 0.11706 0.04513 0.16219 -2.06004 D25 0.91153 0.00025 0.10941 0.04213 0.15156 1.06309 D26 3.13455 -0.00015 -0.00271 -0.01092 -0.01365 3.12090 D27 -0.02487 -0.00011 -0.01024 -0.00212 -0.01237 -0.03724 D28 0.00113 -0.00010 0.00526 -0.00780 -0.00252 -0.00139 D29 3.12490 -0.00006 -0.00226 0.00100 -0.00124 3.12365 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.331226 0.001800 NO RMS Displacement 0.071617 0.001200 NO Predicted change in Energy=-1.231656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298118 2.299700 0.110990 2 6 0 2.373537 1.019689 -0.185249 3 1 0 3.177308 2.916506 0.031594 4 1 0 3.291092 0.567428 -0.509644 5 1 0 1.519844 0.369381 -0.120082 6 6 0 1.057871 3.007617 0.603519 7 1 0 1.160004 3.167059 1.674951 8 1 0 0.183403 2.383320 0.457286 9 6 0 0.840133 4.388745 -0.047669 10 1 0 1.738606 4.987788 0.087442 11 1 0 0.050619 4.905166 0.494934 12 6 0 0.472919 4.399759 -1.513935 13 6 0 0.241240 3.362899 -2.289469 14 1 0 0.385352 5.389874 -1.930101 15 1 0 -0.032055 3.491877 -3.319735 16 1 0 0.325450 2.351930 -1.946649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316007 0.000000 3 H 1.076907 2.071469 0.000000 4 H 2.090921 1.073163 2.413307 0.000000 5 H 2.094095 1.075145 3.042702 1.824364 0.000000 6 C 1.510610 2.510974 2.197138 3.490119 2.774401 7 H 2.119809 3.089370 2.613985 4.008999 3.343446 8 H 2.144512 2.658764 3.070663 3.726949 2.485030 9 C 2.552450 3.704159 2.763360 4.563232 4.077074 10 H 2.745801 4.027817 2.522537 4.722955 4.628239 11 H 3.462242 4.577721 3.734386 5.506888 4.807308 12 C 3.222108 4.099101 3.449988 4.861837 4.391221 13 C 3.335168 3.803297 3.769231 4.503780 3.911805 14 H 4.168201 5.108415 4.214358 5.806634 5.456059 15 H 4.315190 4.660857 4.675732 5.243312 4.732457 16 H 2.850969 3.011985 3.516431 3.747595 2.948462 6 7 8 9 10 6 C 0.000000 7 H 1.088035 0.000000 8 H 1.084355 1.746627 0.000000 9 C 1.542391 2.135943 2.169793 0.000000 10 H 2.156574 2.483952 3.055928 1.088284 0.000000 11 H 2.151056 2.375751 2.525621 1.088320 1.738440 12 C 2.600738 3.487210 2.834706 1.511590 2.124182 13 C 3.026961 4.074201 2.916777 2.537066 3.245316 14 H 3.542126 4.305507 3.844446 2.180054 2.462407 15 H 4.100533 5.145231 3.942234 3.503070 4.120903 16 H 2.733079 3.804853 2.408333 2.831897 3.616944 11 12 13 14 15 11 H 0.000000 12 C 2.114079 0.000000 13 C 3.188703 1.315373 0.000000 14 H 2.495552 1.077585 2.063623 0.000000 15 H 4.068897 2.083305 1.073673 2.389080 0.000000 16 H 3.543427 2.098235 1.070829 3.038579 1.820070 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 1.418984 -0.198927 0.407977 2 6 0 2.277471 0.722908 0.027062 3 1 0 1.382978 -0.497075 1.442163 4 1 0 2.946785 1.193766 0.721318 5 1 0 2.345319 1.049587 -0.995002 6 6 0 0.466077 -0.932119 -0.506540 7 1 0 0.862173 -1.930385 -0.680878 8 1 0 0.412932 -0.438700 -1.470666 9 6 0 -0.948673 -1.096262 0.085498 10 1 0 -0.869220 -1.568059 1.062973 11 1 0 -1.505321 -1.792091 -0.539325 12 6 0 -1.777903 0.159774 0.225692 13 6 0 -1.464419 1.374763 -0.168940 14 1 0 -2.734883 -0.004092 0.693161 15 1 0 -2.144670 2.194197 -0.032703 16 1 0 -0.525321 1.612030 -0.625531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6672900 2.3969731 1.8673360 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8117497538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689111214 A.U. after 11 cycles Convg = 0.4093D-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 0.000526761 0.000624162 -0.000516713 2 6 -0.000282023 -0.000290483 -0.000364335 3 1 0.000064800 -0.000072131 0.000012742 4 1 0.000110270 -0.000028233 0.000203915 5 1 0.000040691 0.000092272 0.000116356 6 6 -0.001216963 -0.000687576 0.000257059 7 1 -0.000028249 -0.000001608 -0.000191156 8 1 0.000136309 -0.000039852 -0.000042574 9 6 0.000332521 0.000975684 0.000858260 10 1 -0.000067184 -0.000337339 0.000100935 11 1 0.000405937 -0.000121098 0.000043245 12 6 -0.000012479 0.000825273 -0.000575089 13 6 -0.000072315 -0.000659810 -0.000081126 14 1 -0.000211857 -0.000338394 -0.000216990 15 1 0.000035837 0.000133381 0.000023076 16 1 0.000237944 -0.000074248 0.000372393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216963 RMS 0.000392446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002050573 RMS 0.000440820 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -8.48D-05 DEPred=-1.23D-04 R= 6.88D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 4.0363D+00 1.3871D+00 Trust test= 6.88D-01 RLast= 4.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00185 0.00243 0.00691 0.01726 0.01832 Eigenvalues --- 0.03155 0.03214 0.03252 0.03424 0.03776 Eigenvalues --- 0.05119 0.05405 0.05652 0.09737 0.10290 Eigenvalues --- 0.13268 0.13672 0.15857 0.15984 0.16006 Eigenvalues --- 0.16071 0.16346 0.16407 0.21168 0.22713 Eigenvalues --- 0.24726 0.29564 0.30889 0.31801 0.35127 Eigenvalues --- 0.35360 0.35495 0.35974 0.36325 0.36759 Eigenvalues --- 0.36809 0.36854 0.36896 0.37245 0.43720 Eigenvalues --- 0.63095 0.65232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.51844474D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86963 -0.11799 -0.10989 0.10133 0.25691 Iteration 1 RMS(Cart)= 0.05340052 RMS(Int)= 0.00199644 Iteration 2 RMS(Cart)= 0.00320056 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48689 0.00022 0.00038 0.00029 0.00067 2.48756 R2 2.03506 0.00001 0.00040 -0.00037 0.00004 2.03510 R3 2.85464 0.00040 0.00073 0.00123 0.00195 2.85659 R4 2.02799 0.00004 0.00010 0.00008 0.00018 2.02817 R5 2.03173 -0.00008 -0.00016 -0.00017 -0.00033 2.03140 R6 2.05609 -0.00019 -0.00031 -0.00019 -0.00050 2.05559 R7 2.04913 -0.00008 0.00002 -0.00081 -0.00079 2.04834 R8 2.91470 0.00005 0.00308 0.00062 0.00370 2.91840 R9 2.05656 -0.00023 -0.00011 -0.00062 -0.00072 2.05583 R10 2.05663 -0.00033 -0.00172 -0.00042 -0.00214 2.05449 R11 2.85649 0.00047 0.00261 0.00202 0.00463 2.86112 R12 2.48569 0.00025 0.00079 0.00021 0.00100 2.48670 R13 2.03634 -0.00021 -0.00036 -0.00049 -0.00086 2.03549 R14 2.02895 -0.00002 0.00032 -0.00032 0.00001 2.02895 R15 2.02357 0.00021 0.00039 -0.00022 0.00017 2.02374 A1 2.08714 0.00009 0.00030 -0.00017 0.00013 2.08728 A2 2.18494 -0.00036 -0.00081 -0.00085 -0.00166 2.18328 A3 2.01077 0.00026 0.00045 0.00092 0.00137 2.01214 A4 2.12580 0.00000 -0.00027 0.00026 -0.00001 2.12578 A5 2.12841 -0.00008 -0.00036 -0.00048 -0.00084 2.12757 A6 2.02897 0.00009 0.00062 0.00024 0.00086 2.02983 A7 1.88880 0.00029 -0.00237 0.00093 -0.00143 1.88737 A8 1.92659 0.00019 -0.00103 0.00091 -0.00012 1.92647 A9 1.98000 -0.00088 0.00055 -0.00166 -0.00110 1.97890 A10 1.86802 -0.00009 0.00298 -0.00083 0.00214 1.87016 A11 1.87317 0.00020 0.00142 0.00035 0.00178 1.87494 A12 1.92278 0.00034 -0.00134 0.00032 -0.00102 1.92176 A13 1.90068 0.00045 0.00026 0.00015 0.00042 1.90110 A14 1.89317 0.00041 0.00122 -0.00150 -0.00029 1.89288 A15 2.03796 -0.00205 -0.00770 -0.00140 -0.00909 2.02887 A16 1.85024 -0.00025 0.00099 0.00025 0.00124 1.85149 A17 1.89334 0.00076 0.00297 0.00192 0.00491 1.89825 A18 1.87961 0.00082 0.00296 0.00072 0.00368 1.88329 A19 2.22554 -0.00164 -0.00499 -0.00259 -0.00757 2.21797 A20 1.98347 0.00120 0.00559 0.00241 0.00801 1.99147 A21 2.07403 0.00044 -0.00058 0.00025 -0.00033 2.07371 A22 2.11285 0.00007 -0.00051 0.00014 -0.00036 2.11249 A23 2.14313 -0.00041 -0.00196 -0.00086 -0.00281 2.14032 A24 2.02710 0.00035 0.00248 0.00067 0.00316 2.03026 D1 -0.00370 0.00015 0.00093 0.00224 0.00317 -0.00053 D2 -3.14079 -0.00013 -0.00040 -0.00411 -0.00451 3.13789 D3 -3.11612 0.00023 0.00288 0.00637 0.00925 -3.10687 D4 0.02998 -0.00005 0.00155 0.00001 0.00157 0.03154 D5 1.80300 0.00004 -0.00017 -0.00111 -0.00129 1.80171 D6 -0.23597 -0.00012 -0.00180 -0.00116 -0.00296 -0.23893 D7 -2.40362 -0.00006 0.00036 -0.00107 -0.00071 -2.40433 D8 -1.31055 0.00012 0.00170 0.00287 0.00457 -1.30598 D9 2.93367 -0.00004 0.00007 0.00282 0.00290 2.93656 D10 0.76601 0.00002 0.00223 0.00292 0.00515 0.77116 D11 -0.94518 0.00007 0.04580 -0.00646 0.03935 -0.90583 D12 -2.95135 -0.00010 0.04384 -0.00603 0.03782 -2.91353 D13 1.20553 -0.00006 0.04437 -0.00479 0.03958 1.24511 D14 1.14034 0.00003 0.04416 -0.00606 0.03810 1.17844 D15 -0.86583 -0.00014 0.04220 -0.00563 0.03657 -0.82926 D16 -2.99213 -0.00010 0.04272 -0.00439 0.03832 -2.95381 D17 -3.11491 0.00021 0.04779 -0.00669 0.04111 -3.07380 D18 1.16211 0.00004 0.04583 -0.00625 0.03958 1.20169 D19 -0.96419 0.00008 0.04635 -0.00501 0.04133 -0.92286 D20 0.07334 -0.00013 -0.12940 0.00376 -0.12564 -0.05230 D21 -3.08671 -0.00012 -0.12505 0.00870 -0.11637 3.08010 D22 2.22783 -0.00040 -0.13225 0.00453 -0.12771 2.10012 D23 -0.93222 -0.00039 -0.12790 0.00946 -0.11844 -1.05066 D24 -2.06004 0.00011 -0.12801 0.00614 -0.12187 -2.18191 D25 1.06309 0.00012 -0.12366 0.01107 -0.11260 0.95049 D26 3.12090 0.00003 0.00598 0.00261 0.00860 3.12950 D27 -0.03724 -0.00010 0.00819 -0.00046 0.00774 -0.02950 D28 -0.00139 0.00002 0.00145 -0.00257 -0.00113 -0.00252 D29 3.12365 -0.00012 0.00366 -0.00564 -0.00199 3.12166 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.277161 0.001800 NO RMS Displacement 0.053202 0.001200 NO Predicted change in Energy=-9.948661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.289178 2.295211 0.108694 2 6 0 2.351676 1.014815 -0.190446 3 1 0 3.176210 2.901790 0.037932 4 1 0 3.267045 0.551815 -0.506070 5 1 0 1.490343 0.374532 -0.129582 6 6 0 1.053352 3.013418 0.600610 7 1 0 1.155168 3.167097 1.672645 8 1 0 0.173679 2.398785 0.447905 9 6 0 0.851287 4.400185 -0.048282 10 1 0 1.768721 4.975513 0.055837 11 1 0 0.093269 4.937242 0.516479 12 6 0 0.436687 4.404033 -1.504445 13 6 0 0.283595 3.358406 -2.288556 14 1 0 0.247464 5.385712 -1.905337 15 1 0 -0.026350 3.473174 -3.310095 16 1 0 0.472117 2.357012 -1.959105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316361 0.000000 3 H 1.076927 2.071880 0.000000 4 H 2.091313 1.073261 2.413829 0.000000 5 H 2.093782 1.074970 3.042571 1.824786 0.000000 6 C 1.511644 2.511141 2.198999 3.490655 2.772699 7 H 2.119459 3.087889 2.612908 4.005812 3.340477 8 H 2.145023 2.658295 3.071854 3.726967 2.482880 9 C 2.554033 3.705686 2.767290 4.566773 4.076872 10 H 2.730876 4.010937 2.506327 4.704234 4.613122 11 H 3.459571 4.581002 3.725131 5.509123 4.815343 12 C 3.237448 4.108597 3.484343 4.883366 4.386036 13 C 3.301447 3.764498 3.740090 4.467123 3.875682 14 H 4.216173 5.145221 4.303919 5.868763 5.459852 15 H 4.293878 4.629335 4.668207 5.219516 4.692292 16 H 2.753420 2.909018 3.405446 3.630657 2.883429 6 7 8 9 10 6 C 0.000000 7 H 1.087770 0.000000 8 H 1.083936 1.747459 0.000000 9 C 1.544349 2.138793 2.170473 0.000000 10 H 2.158320 2.502175 3.055716 1.087901 0.000000 11 H 2.151728 2.365958 2.540656 1.087187 1.738043 12 C 2.597180 3.484268 2.811025 1.514040 2.129644 13 C 3.009789 4.060463 2.901926 2.535036 3.211980 14 H 3.543587 4.306755 3.803278 2.187355 2.515689 15 H 4.082983 5.130046 3.913680 3.502717 4.099854 16 H 2.705706 3.783174 2.425800 2.823043 3.549327 11 12 13 14 15 11 H 0.000000 12 C 2.118108 0.000000 13 C 3.224464 1.315904 0.000000 14 H 2.467812 1.077132 2.063524 0.000000 15 H 4.098838 2.083573 1.073676 2.388749 0.000000 16 H 3.595779 2.097204 1.070919 3.037496 1.821939 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 1.414935 -0.207056 0.405941 2 6 0 2.276753 0.707244 0.013346 3 1 0 1.387780 -0.502617 1.441159 4 1 0 2.959378 1.172294 0.698649 5 1 0 2.338096 1.027447 -1.010992 6 6 0 0.451600 -0.939272 -0.500102 7 1 0 0.842078 -1.939959 -0.671551 8 1 0 0.394136 -0.448880 -1.465053 9 6 0 -0.961885 -1.091440 0.103156 10 1 0 -0.876200 -1.521805 1.098631 11 1 0 -1.513716 -1.815282 -0.491412 12 6 0 -1.792967 0.171237 0.188396 13 6 0 -1.422107 1.389147 -0.144412 14 1 0 -2.792589 0.015773 0.558262 15 1 0 -2.098626 2.217961 -0.054030 16 1 0 -0.438307 1.615901 -0.501609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6874251 2.4132572 1.8703287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0012452650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689117586 A.U. after 11 cycles Convg = 0.2908D-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 0.000273682 -0.000016195 0.000252841 2 6 0.000178052 -0.000106400 0.000269658 3 1 -0.000056434 0.000017034 -0.000068388 4 1 -0.000045087 0.000030165 -0.000111646 5 1 -0.000047316 -0.000041774 0.000013532 6 6 0.000033384 0.000258145 -0.000356146 7 1 0.000107633 0.000042682 -0.000057420 8 1 -0.000098446 0.000026138 -0.000044222 9 6 -0.000520926 -0.000488240 -0.000014278 10 1 0.000091608 0.000137921 -0.000100160 11 1 -0.000124895 0.000018048 -0.000048722 12 6 0.000454842 -0.000083016 0.000171649 13 6 -0.000370013 -0.000321222 0.000085017 14 1 0.000201278 0.000119669 0.000176633 15 1 -0.000000499 0.000073985 -0.000008441 16 1 -0.000076863 0.000333059 -0.000159908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520926 RMS 0.000193456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001068248 RMS 0.000238253 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -6.37D-06 DEPred=-9.95D-06 R= 6.40D-01 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 4.0363D+00 9.5630D-01 Trust test= 6.40D-01 RLast= 3.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00189 0.00269 0.00686 0.01755 0.01816 Eigenvalues --- 0.03155 0.03219 0.03252 0.03448 0.03905 Eigenvalues --- 0.05128 0.05399 0.05680 0.09717 0.10271 Eigenvalues --- 0.13300 0.13665 0.15874 0.15966 0.15996 Eigenvalues --- 0.16009 0.16138 0.16434 0.20846 0.22731 Eigenvalues --- 0.23947 0.29093 0.30036 0.32725 0.35143 Eigenvalues --- 0.35351 0.35536 0.35925 0.36270 0.36757 Eigenvalues --- 0.36817 0.36880 0.36931 0.37287 0.44059 Eigenvalues --- 0.63135 0.65228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.02655288D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71653 0.48508 -0.17192 -0.15147 0.12177 Iteration 1 RMS(Cart)= 0.02950801 RMS(Int)= 0.00056488 Iteration 2 RMS(Cart)= 0.00092716 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48756 0.00008 -0.00017 0.00013 -0.00004 2.48752 R2 2.03510 -0.00003 0.00007 -0.00019 -0.00013 2.03497 R3 2.85659 0.00019 -0.00065 0.00097 0.00032 2.85691 R4 2.02817 -0.00002 -0.00005 -0.00002 -0.00007 2.02810 R5 2.03140 0.00006 0.00018 -0.00004 0.00014 2.03154 R6 2.05559 -0.00004 0.00023 -0.00029 -0.00006 2.05553 R7 2.04834 0.00007 0.00061 -0.00042 0.00020 2.04854 R8 2.91840 -0.00019 -0.00165 -0.00009 -0.00174 2.91666 R9 2.05583 0.00014 0.00029 -0.00020 0.00009 2.05593 R10 2.05449 0.00007 0.00083 -0.00020 0.00063 2.05512 R11 2.86112 -0.00031 -0.00206 0.00054 -0.00152 2.85960 R12 2.48670 0.00003 -0.00029 0.00023 -0.00006 2.48664 R13 2.03549 0.00001 0.00036 -0.00031 0.00005 2.03554 R14 2.02895 0.00002 0.00008 -0.00015 -0.00007 2.02888 R15 2.02374 -0.00037 0.00014 -0.00041 -0.00027 2.02347 A1 2.08728 -0.00001 0.00002 0.00012 0.00014 2.08741 A2 2.18328 0.00006 -0.00008 -0.00033 -0.00040 2.18288 A3 2.01214 -0.00005 0.00005 0.00026 0.00032 2.01246 A4 2.12578 0.00000 -0.00006 0.00007 0.00001 2.12579 A5 2.12757 0.00000 0.00021 -0.00011 0.00010 2.12767 A6 2.02983 0.00000 -0.00015 0.00004 -0.00011 2.02972 A7 1.88737 -0.00026 0.00042 -0.00045 -0.00002 1.88735 A8 1.92647 0.00000 -0.00015 0.00079 0.00064 1.92711 A9 1.97890 0.00045 -0.00011 -0.00048 -0.00059 1.97831 A10 1.87016 0.00011 -0.00081 0.00002 -0.00079 1.86937 A11 1.87494 -0.00024 -0.00094 -0.00010 -0.00104 1.87390 A12 1.92176 -0.00009 0.00149 0.00021 0.00169 1.92345 A13 1.90110 -0.00036 0.00025 -0.00120 -0.00095 1.90015 A14 1.89288 -0.00011 0.00046 0.00094 0.00140 1.89428 A15 2.02887 0.00107 0.00148 0.00022 0.00169 2.03056 A16 1.85149 0.00015 -0.00073 0.00062 -0.00012 1.85137 A17 1.89825 -0.00034 -0.00132 -0.00075 -0.00206 1.89618 A18 1.88329 -0.00047 -0.00034 0.00026 -0.00008 1.88321 A19 2.21797 0.00071 0.00163 -0.00033 0.00129 2.21926 A20 1.99147 -0.00061 -0.00228 0.00032 -0.00196 1.98952 A21 2.07371 -0.00010 0.00060 -0.00001 0.00059 2.07430 A22 2.11249 -0.00013 0.00037 -0.00042 -0.00005 2.11243 A23 2.14032 0.00012 0.00015 0.00032 0.00046 2.14078 A24 2.03026 0.00002 -0.00054 0.00011 -0.00043 2.02983 D1 -0.00053 -0.00011 -0.00152 0.00096 -0.00056 -0.00109 D2 3.13789 -0.00002 0.00134 0.00042 0.00177 3.13965 D3 -3.10687 -0.00010 -0.00169 -0.00095 -0.00264 -3.10951 D4 0.03154 0.00000 0.00117 -0.00148 -0.00031 0.03123 D5 1.80171 -0.00005 -0.01452 -0.00124 -0.01576 1.78595 D6 -0.23893 -0.00003 -0.01370 -0.00145 -0.01516 -0.25408 D7 -2.40433 -0.00025 -0.01546 -0.00197 -0.01744 -2.42178 D8 -1.30598 -0.00004 -0.01469 -0.00307 -0.01776 -1.32374 D9 2.93656 -0.00002 -0.01388 -0.00328 -0.01715 2.91941 D10 0.77116 -0.00023 -0.01564 -0.00380 -0.01944 0.75172 D11 -0.90583 0.00018 -0.01418 0.00095 -0.01323 -0.91905 D12 -2.91353 0.00026 -0.01369 0.00036 -0.01333 -2.92686 D13 1.24511 0.00022 -0.01465 -0.00087 -0.01552 1.22960 D14 1.17844 -0.00003 -0.01434 0.00004 -0.01431 1.16413 D15 -0.82926 0.00005 -0.01385 -0.00056 -0.01441 -0.84368 D16 -2.95381 0.00000 -0.01481 -0.00179 -0.01660 -2.97041 D17 -3.07380 -0.00008 -0.01505 0.00011 -0.01494 -3.08874 D18 1.20169 -0.00001 -0.01456 -0.00048 -0.01505 1.18664 D19 -0.92286 -0.00005 -0.01552 -0.00171 -0.01723 -0.94009 D20 -0.05230 0.00030 0.06544 0.00127 0.06672 0.01442 D21 3.08010 0.00020 0.06024 -0.00013 0.06011 3.14021 D22 2.10012 0.00032 0.06578 -0.00078 0.06500 2.16512 D23 -1.05066 0.00022 0.06058 -0.00218 0.05840 -0.99226 D24 -2.18191 0.00007 0.06409 -0.00031 0.06377 -2.11814 D25 0.95049 -0.00002 0.05888 -0.00171 0.05717 1.00766 D26 3.12950 -0.00004 -0.00450 -0.00067 -0.00517 3.12434 D27 -0.02950 -0.00005 -0.00606 -0.00041 -0.00646 -0.03597 D28 -0.00252 0.00006 0.00096 0.00078 0.00173 -0.00078 D29 3.12166 0.00005 -0.00060 0.00105 0.00044 3.12210 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.148835 0.001800 NO RMS Displacement 0.029650 0.001200 NO Predicted change in Energy=-3.962309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292963 2.297693 0.104607 2 6 0 2.366817 1.015071 -0.182058 3 1 0 3.172792 2.912939 0.020949 4 1 0 3.284489 0.558689 -0.500501 5 1 0 1.512465 0.366563 -0.109672 6 6 0 1.052206 3.007829 0.596343 7 1 0 1.151166 3.158833 1.668993 8 1 0 0.175751 2.389108 0.440939 9 6 0 0.846045 4.395482 -0.047156 10 1 0 1.756524 4.978484 0.074379 11 1 0 0.074251 4.922994 0.508513 12 6 0 0.456188 4.406397 -1.509271 13 6 0 0.259362 3.363442 -2.287106 14 1 0 0.320903 5.393313 -1.919109 15 1 0 -0.031839 3.485373 -3.313280 16 1 0 0.393357 2.356528 -1.948387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316339 0.000000 3 H 1.076859 2.071886 0.000000 4 H 2.091270 1.073225 2.413893 0.000000 5 H 2.093885 1.075045 3.042660 1.824754 0.000000 6 C 1.511813 2.511015 2.199311 3.490622 2.772469 7 H 2.119568 3.082193 2.619825 4.002314 3.330309 8 H 2.145709 2.660240 3.071327 3.728404 2.486094 9 C 2.552906 3.709195 2.759769 4.568644 4.084142 10 H 2.734104 4.018315 2.505024 4.711661 4.622040 11 H 3.460930 4.583079 3.725453 5.510980 4.817850 12 C 3.228774 4.112553 3.457156 4.880754 4.403960 13 C 3.315365 3.793078 3.744082 4.495552 3.910597 14 H 4.191338 5.135378 4.248453 5.845415 5.473765 15 H 4.300842 4.654084 4.659874 5.241682 4.730217 16 H 2.797633 2.968833 3.451542 3.699627 2.931422 6 7 8 9 10 6 C 0.000000 7 H 1.087738 0.000000 8 H 1.084039 1.747005 0.000000 9 C 1.543429 2.137187 2.170961 0.000000 10 H 2.156847 2.494069 3.055827 1.087949 0.000000 11 H 2.152201 2.370385 2.536819 1.087522 1.738274 12 C 2.597083 3.484361 2.819827 1.513238 2.127464 13 C 3.011534 4.060529 2.898025 2.535090 3.229004 14 H 3.542998 4.307750 3.823107 2.185325 2.491402 15 H 4.085138 5.131196 3.916510 3.502363 4.111430 16 H 2.708122 3.781984 2.399436 2.824348 3.581126 11 12 13 14 15 11 H 0.000000 12 C 2.117593 0.000000 13 C 3.206549 1.315874 0.000000 14 H 2.485032 1.077159 2.063877 0.000000 15 H 4.084619 2.083484 1.073638 2.389221 0.000000 16 H 3.567203 2.097316 1.070776 3.037790 1.821542 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 1.414281 -0.200584 0.408364 2 6 0 2.284746 0.708144 0.022030 3 1 0 1.373971 -0.492076 1.444237 4 1 0 2.961430 1.173017 0.713264 5 1 0 2.358131 1.025336 -1.002530 6 6 0 0.456132 -0.929741 -0.505889 7 1 0 0.851181 -1.927406 -0.684143 8 1 0 0.399037 -0.432842 -1.467643 9 6 0 -0.956442 -1.093979 0.093973 10 1 0 -0.869658 -1.545049 1.080197 11 1 0 -1.509981 -1.805120 -0.514777 12 6 0 -1.787517 0.165335 0.209435 13 6 0 -1.443798 1.380936 -0.158934 14 1 0 -2.765966 0.007216 0.631226 15 1 0 -2.121166 2.206114 -0.045131 16 1 0 -0.481396 1.610148 -0.568575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6979920 2.3982666 1.8680425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9044514457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159690 A.U. after 10 cycles Convg = 0.8767D-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 0.000020433 -0.000030066 -0.000120734 2 6 0.000009062 0.000007327 0.000028274 3 1 -0.000027838 0.000008098 0.000020794 4 1 -0.000001929 0.000000026 -0.000005492 5 1 0.000002885 -0.000004202 0.000005579 6 6 -0.000058577 0.000112809 0.000038471 7 1 0.000009973 0.000011822 0.000009911 8 1 0.000005817 0.000004945 -0.000020059 9 6 0.000027026 -0.000125953 -0.000014192 10 1 0.000037589 0.000030158 0.000019905 11 1 -0.000017526 -0.000022478 -0.000053864 12 6 -0.000074206 -0.000026024 0.000018452 13 6 0.000002179 -0.000010504 0.000075428 14 1 0.000044011 0.000016967 0.000016302 15 1 0.000010550 0.000009414 -0.000011467 16 1 0.000010549 0.000017662 -0.000007309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125953 RMS 0.000039657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122981 RMS 0.000027605 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.21D-05 DEPred=-3.96D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 4.0363D+00 4.9243D-01 Trust test= 1.06D+00 RLast= 1.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00184 0.00262 0.00659 0.01764 0.01813 Eigenvalues --- 0.03155 0.03217 0.03251 0.03463 0.03929 Eigenvalues --- 0.05138 0.05385 0.05653 0.09719 0.10299 Eigenvalues --- 0.13331 0.13671 0.15886 0.15951 0.15990 Eigenvalues --- 0.16008 0.16109 0.16415 0.20811 0.22727 Eigenvalues --- 0.23834 0.29102 0.30050 0.32694 0.35146 Eigenvalues --- 0.35358 0.35541 0.35876 0.36248 0.36753 Eigenvalues --- 0.36818 0.36859 0.36904 0.37320 0.43976 Eigenvalues --- 0.63154 0.65277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.33941222D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94806 0.06783 0.03986 -0.03285 -0.02290 Iteration 1 RMS(Cart)= 0.00317344 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48752 -0.00001 -0.00001 -0.00001 -0.00002 2.48750 R2 2.03497 -0.00002 0.00000 -0.00005 -0.00005 2.03491 R3 2.85691 0.00003 -0.00007 0.00021 0.00014 2.85705 R4 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R5 2.03154 0.00000 0.00001 0.00000 0.00001 2.03155 R6 2.05553 0.00001 0.00006 -0.00004 0.00003 2.05555 R7 2.04854 0.00000 0.00008 -0.00006 0.00003 2.04856 R8 2.91666 -0.00012 -0.00017 -0.00029 -0.00047 2.91619 R9 2.05593 0.00005 -0.00001 0.00013 0.00012 2.05604 R10 2.05512 -0.00003 0.00009 -0.00012 -0.00003 2.05509 R11 2.85960 -0.00009 -0.00006 -0.00015 -0.00021 2.85940 R12 2.48664 -0.00005 -0.00002 -0.00002 -0.00004 2.48660 R13 2.03554 0.00000 0.00004 -0.00004 0.00000 2.03554 R14 2.02888 0.00001 0.00001 0.00002 0.00003 2.02891 R15 2.02347 -0.00002 0.00007 -0.00012 -0.00005 2.02342 A1 2.08741 0.00001 0.00000 0.00012 0.00012 2.08753 A2 2.18288 0.00003 -0.00017 0.00014 -0.00003 2.18285 A3 2.01246 -0.00004 0.00017 -0.00028 -0.00011 2.01235 A4 2.12579 0.00000 0.00000 -0.00001 -0.00001 2.12579 A5 2.12767 0.00000 0.00002 0.00001 0.00002 2.12769 A6 2.02972 0.00000 -0.00001 0.00000 -0.00002 2.02970 A7 1.88735 0.00004 0.00020 0.00005 0.00024 1.88759 A8 1.92711 0.00001 -0.00017 -0.00002 -0.00019 1.92692 A9 1.97831 -0.00007 0.00007 -0.00042 -0.00034 1.97797 A10 1.86937 0.00000 -0.00020 0.00031 0.00012 1.86949 A11 1.87390 0.00001 0.00004 0.00003 0.00006 1.87396 A12 1.92345 0.00002 0.00006 0.00009 0.00015 1.92360 A13 1.90015 -0.00001 0.00013 -0.00004 0.00009 1.90023 A14 1.89428 0.00002 -0.00013 0.00016 0.00002 1.89430 A15 2.03056 0.00000 -0.00010 0.00007 -0.00003 2.03053 A16 1.85137 0.00001 -0.00006 0.00016 0.00010 1.85147 A17 1.89618 0.00001 0.00014 0.00004 0.00018 1.89636 A18 1.88321 -0.00003 0.00003 -0.00039 -0.00035 1.88285 A19 2.21926 -0.00003 0.00013 -0.00015 -0.00003 2.21924 A20 1.98952 -0.00002 -0.00011 -0.00003 -0.00014 1.98938 A21 2.07430 0.00005 -0.00002 0.00020 0.00017 2.07447 A22 2.11243 -0.00001 0.00009 -0.00014 -0.00005 2.11238 A23 2.14078 0.00000 0.00002 0.00002 0.00004 2.14082 A24 2.02983 0.00001 -0.00010 0.00010 0.00000 2.02983 D1 -0.00109 -0.00001 0.00018 -0.00066 -0.00048 -0.00157 D2 3.13965 -0.00001 0.00034 -0.00080 -0.00045 3.13920 D3 -3.10951 0.00000 0.00028 0.00013 0.00041 -3.10910 D4 0.03123 0.00000 0.00044 -0.00001 0.00043 0.03166 D5 1.78595 0.00000 -0.00368 -0.00027 -0.00395 1.78200 D6 -0.25408 -0.00003 -0.00346 -0.00066 -0.00412 -0.25821 D7 -2.42178 -0.00001 -0.00346 -0.00046 -0.00392 -2.42569 D8 -1.32374 0.00001 -0.00359 0.00049 -0.00310 -1.32684 D9 2.91941 -0.00002 -0.00337 0.00009 -0.00328 2.91614 D10 0.75172 0.00000 -0.00337 0.00030 -0.00307 0.74865 D11 -0.91905 -0.00002 -0.00414 -0.00017 -0.00431 -0.92337 D12 -2.92686 -0.00003 -0.00406 -0.00043 -0.00449 -2.93136 D13 1.22960 -0.00001 -0.00393 -0.00010 -0.00403 1.22557 D14 1.16413 -0.00001 -0.00383 -0.00035 -0.00417 1.15995 D15 -0.84368 -0.00003 -0.00375 -0.00061 -0.00436 -0.84803 D16 -2.97041 0.00000 -0.00362 -0.00027 -0.00389 -2.97430 D17 -3.08874 0.00001 -0.00401 0.00009 -0.00392 -3.09266 D18 1.18664 -0.00001 -0.00393 -0.00017 -0.00410 1.18253 D19 -0.94009 0.00001 -0.00380 0.00016 -0.00364 -0.94373 D20 0.01442 0.00000 0.00488 -0.00010 0.00477 0.01919 D21 3.14021 0.00002 0.00456 0.00078 0.00534 -3.13763 D22 2.16512 -0.00001 0.00508 -0.00007 0.00501 2.17014 D23 -0.99226 0.00002 0.00476 0.00082 0.00558 -0.98668 D24 -2.11814 -0.00001 0.00510 -0.00006 0.00504 -2.11310 D25 1.00766 0.00001 0.00478 0.00083 0.00561 1.01327 D26 3.12434 0.00002 -0.00036 0.00080 0.00045 3.12478 D27 -0.03597 0.00000 -0.00040 0.00016 -0.00024 -0.03620 D28 -0.00078 0.00000 -0.00003 -0.00012 -0.00015 -0.00093 D29 3.12210 -0.00002 -0.00006 -0.00076 -0.00083 3.12127 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012927 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-5.248763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292241 2.298036 0.101941 2 6 0 2.366985 1.014736 -0.181392 3 1 0 3.170917 2.914298 0.014109 4 1 0 3.284252 0.558786 -0.501612 5 1 0 1.513818 0.365195 -0.104386 6 6 0 1.052157 3.007669 0.596323 7 1 0 1.152841 3.158350 1.668872 8 1 0 0.175659 2.388703 0.442036 9 6 0 0.844889 4.395244 -0.046398 10 1 0 1.754056 4.979906 0.077519 11 1 0 0.070831 4.920848 0.507901 12 6 0 0.457803 4.406577 -1.509134 13 6 0 0.259395 3.363811 -2.286788 14 1 0 0.326725 5.393755 -1.919711 15 1 0 -0.029156 3.486120 -3.313680 16 1 0 0.390027 2.356703 -1.947417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316330 0.000000 3 H 1.076830 2.071922 0.000000 4 H 2.091256 1.073224 2.413969 0.000000 5 H 2.093893 1.075048 3.042687 1.824748 0.000000 6 C 1.511887 2.511055 2.199281 3.490664 2.772506 7 H 2.119823 3.081024 2.621152 4.001456 3.328132 8 H 2.145648 2.660518 3.070984 3.728594 2.486730 9 C 2.552472 3.709830 2.758128 4.569039 4.085599 10 H 2.735446 4.020608 2.505644 4.714148 4.624538 11 H 3.461013 4.583139 3.725669 5.511150 4.817787 12 C 3.225937 4.112476 3.450819 4.879489 4.406955 13 C 3.312758 3.793782 3.738067 4.494972 3.915118 14 H 4.187338 5.134220 4.239905 5.842507 5.476404 15 H 4.297313 4.654080 4.652056 5.239817 4.735030 16 H 2.796735 2.971209 3.448455 3.701269 2.936967 6 7 8 9 10 6 C 0.000000 7 H 1.087752 0.000000 8 H 1.084053 1.747103 0.000000 9 C 1.543183 2.137029 2.170862 0.000000 10 H 2.156742 2.492374 3.055903 1.088012 0.000000 11 H 2.151993 2.371707 2.535170 1.087508 1.738379 12 C 2.596757 3.484375 2.821079 1.513129 2.127544 13 C 3.011251 4.060505 2.899022 2.534956 3.230437 14 H 3.542609 4.307833 3.825050 2.185135 2.489472 15 H 4.084884 5.131313 3.918122 3.502227 4.112357 16 H 2.707911 3.781808 2.399263 2.824255 3.583592 11 12 13 14 15 11 H 0.000000 12 C 2.117227 0.000000 13 C 3.204716 1.315854 0.000000 14 H 2.486448 1.077160 2.063964 0.000000 15 H 4.083250 2.083449 1.073652 2.389325 0.000000 16 H 3.564451 2.097301 1.070749 3.037837 1.821530 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 1.412338 -0.198857 0.409334 2 6 0 2.285765 0.706564 0.021955 3 1 0 1.368407 -0.486318 1.446156 4 1 0 2.961158 1.173028 0.713377 5 1 0 2.362998 1.019347 -1.003682 6 6 0 0.455985 -0.930381 -0.505031 7 1 0 0.851685 -1.928229 -0.680890 8 1 0 0.400099 -0.435134 -1.467724 9 6 0 -0.957055 -1.093955 0.093280 10 1 0 -0.871727 -1.547020 1.078785 11 1 0 -1.511066 -1.803096 -0.517346 12 6 0 -1.786694 0.166052 0.210072 13 6 0 -1.443126 1.380976 -0.160593 14 1 0 -2.763708 0.009088 0.635607 15 1 0 -2.119347 2.206881 -0.045112 16 1 0 -0.481780 1.609052 -0.573268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986352 2.3987181 1.8686828 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9204360808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160169 A.U. after 9 cycles Convg = 0.2756D-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 0.000034345 -0.000036801 0.000025139 2 6 0.000003469 0.000007936 0.000004239 3 1 -0.000009094 0.000008517 -0.000013053 4 1 -0.000001013 0.000000108 -0.000005737 5 1 -0.000000181 0.000000313 -0.000003410 6 6 -0.000026110 0.000029262 -0.000000440 7 1 0.000007855 -0.000006403 -0.000004713 8 1 0.000000866 0.000015242 -0.000004844 9 6 -0.000022923 -0.000039753 0.000002886 10 1 -0.000002012 -0.000010826 -0.000004924 11 1 -0.000000897 0.000011557 0.000003234 12 6 0.000018502 0.000010981 -0.000028901 13 6 0.000029194 0.000009406 0.000016116 14 1 -0.000012068 0.000002607 0.000004425 15 1 -0.000011191 0.000001377 0.000003817 16 1 -0.000008742 -0.000003523 0.000006168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039753 RMS 0.000015065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029584 RMS 0.000008854 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -4.79D-07 DEPred=-5.25D-07 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.99D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00179 0.00248 0.00654 0.01810 0.01924 Eigenvalues --- 0.03159 0.03236 0.03255 0.03568 0.04047 Eigenvalues --- 0.05142 0.05392 0.05652 0.09716 0.10313 Eigenvalues --- 0.13440 0.13677 0.15867 0.15936 0.15988 Eigenvalues --- 0.16008 0.16100 0.16420 0.20834 0.22742 Eigenvalues --- 0.23753 0.29136 0.29866 0.32486 0.35166 Eigenvalues --- 0.35378 0.35568 0.35877 0.36310 0.36758 Eigenvalues --- 0.36817 0.36890 0.36955 0.37270 0.44166 Eigenvalues --- 0.63148 0.65108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.41528258D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84358 0.16356 0.00570 -0.00122 -0.01163 Iteration 1 RMS(Cart)= 0.00048263 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48750 -0.00001 0.00001 -0.00001 -0.00001 2.48749 R2 2.03491 0.00000 0.00001 -0.00001 -0.00001 2.03491 R3 2.85705 0.00003 -0.00001 0.00011 0.00010 2.85715 R4 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R5 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R6 2.05555 0.00000 0.00000 0.00000 -0.00001 2.05554 R7 2.04856 -0.00001 0.00000 -0.00001 -0.00001 2.04855 R8 2.91619 -0.00002 0.00007 -0.00013 -0.00006 2.91613 R9 2.05604 -0.00001 -0.00003 0.00001 -0.00001 2.05603 R10 2.05509 0.00001 0.00000 0.00001 0.00001 2.05510 R11 2.85940 -0.00001 0.00004 -0.00004 0.00000 2.85940 R12 2.48660 -0.00002 0.00001 -0.00003 -0.00002 2.48658 R13 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R14 2.02891 0.00000 -0.00001 0.00001 0.00000 2.02891 R15 2.02342 0.00000 0.00002 -0.00001 0.00001 2.02343 A1 2.08753 0.00000 -0.00001 0.00004 0.00003 2.08756 A2 2.18285 0.00001 -0.00005 0.00007 0.00002 2.18287 A3 2.01235 -0.00001 0.00007 -0.00011 -0.00004 2.01231 A4 2.12579 0.00000 0.00000 0.00000 0.00000 2.12579 A5 2.12769 0.00000 -0.00001 0.00001 0.00000 2.12770 A6 2.02970 0.00000 0.00001 -0.00001 0.00000 2.02970 A7 1.88759 -0.00001 -0.00003 -0.00003 -0.00007 1.88753 A8 1.92692 0.00001 0.00001 0.00003 0.00005 1.92697 A9 1.97797 0.00000 0.00003 -0.00002 0.00001 1.97798 A10 1.86949 0.00000 -0.00004 0.00008 0.00004 1.86952 A11 1.87396 0.00001 0.00001 -0.00001 0.00001 1.87397 A12 1.92360 -0.00001 0.00001 -0.00005 -0.00004 1.92356 A13 1.90023 -0.00001 0.00001 -0.00008 -0.00007 1.90016 A14 1.89430 0.00000 0.00000 0.00007 0.00006 1.89436 A15 2.03053 0.00001 -0.00008 0.00007 0.00000 2.03053 A16 1.85147 0.00000 -0.00002 0.00001 -0.00001 1.85147 A17 1.89636 -0.00001 -0.00001 -0.00004 -0.00004 1.89632 A18 1.88285 0.00000 0.00010 -0.00003 0.00007 1.88292 A19 2.21924 -0.00003 -0.00006 -0.00005 -0.00012 2.21912 A20 1.98938 0.00001 0.00008 -0.00003 0.00005 1.98943 A21 2.07447 0.00002 -0.00001 0.00008 0.00006 2.07454 A22 2.11238 0.00000 0.00001 -0.00001 0.00000 2.11239 A23 2.14082 0.00000 -0.00003 0.00001 -0.00002 2.14081 A24 2.02983 0.00000 0.00002 0.00000 0.00002 2.02985 D1 -0.00157 0.00000 0.00012 0.00001 0.00012 -0.00145 D2 3.13920 0.00001 0.00015 0.00016 0.00031 3.13951 D3 -3.10910 -0.00001 0.00000 -0.00029 -0.00029 -3.10939 D4 0.03166 0.00000 0.00003 -0.00014 -0.00011 0.03156 D5 1.78200 0.00000 -0.00018 -0.00051 -0.00069 1.78131 D6 -0.25821 0.00000 -0.00011 -0.00061 -0.00072 -0.25892 D7 -2.42569 0.00001 -0.00016 -0.00055 -0.00071 -2.42641 D8 -1.32684 -0.00001 -0.00028 -0.00080 -0.00108 -1.32793 D9 2.91614 -0.00001 -0.00022 -0.00090 -0.00112 2.91502 D10 0.74865 0.00000 -0.00027 -0.00084 -0.00111 0.74754 D11 -0.92337 0.00001 0.00026 -0.00020 0.00005 -0.92331 D12 -2.93136 0.00001 0.00027 -0.00020 0.00007 -2.93129 D13 1.22557 0.00000 0.00020 -0.00027 -0.00007 1.22550 D14 1.15995 0.00000 0.00024 -0.00026 -0.00002 1.15994 D15 -0.84803 0.00000 0.00026 -0.00026 0.00000 -0.84804 D16 -2.97430 -0.00001 0.00019 -0.00033 -0.00014 -2.97443 D17 -3.09266 0.00000 0.00021 -0.00020 0.00001 -3.09265 D18 1.18253 0.00000 0.00022 -0.00020 0.00003 1.18256 D19 -0.94373 0.00000 0.00015 -0.00026 -0.00011 -0.94384 D20 0.01919 0.00001 0.00001 -0.00030 -0.00029 0.01890 D21 -3.13763 0.00000 -0.00014 -0.00056 -0.00070 -3.13833 D22 2.17014 0.00000 -0.00004 -0.00039 -0.00043 2.16971 D23 -0.98668 -0.00001 -0.00018 -0.00065 -0.00084 -0.98752 D24 -2.11310 0.00000 -0.00001 -0.00041 -0.00042 -2.11352 D25 1.01327 -0.00001 -0.00015 -0.00068 -0.00083 1.01244 D26 3.12478 -0.00001 -0.00015 -0.00028 -0.00044 3.12435 D27 -0.03620 0.00000 -0.00005 0.00009 0.00003 -0.03617 D28 -0.00093 -0.00001 -0.00001 0.00000 -0.00001 -0.00094 D29 3.12127 0.00001 0.00009 0.00037 0.00046 3.12173 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002167 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.517553D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292124 2.297931 0.101731 2 6 0 2.367017 1.014514 -0.181012 3 1 0 3.170546 2.914414 0.012962 4 1 0 3.284205 0.558635 -0.501563 5 1 0 1.514020 0.364829 -0.103328 6 6 0 1.052039 3.007619 0.596193 7 1 0 1.152802 3.158177 1.668747 8 1 0 0.175478 2.388768 0.441854 9 6 0 0.844853 4.395245 -0.046362 10 1 0 1.754100 4.979759 0.077611 11 1 0 0.070875 4.920915 0.507998 12 6 0 0.457859 4.406759 -1.509122 13 6 0 0.259800 3.364006 -2.286865 14 1 0 0.326155 5.393951 -1.919463 15 1 0 -0.029105 3.486305 -3.313661 16 1 0 0.390674 2.356910 -1.947538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316325 0.000000 3 H 1.076827 2.071933 0.000000 4 H 2.091253 1.073225 2.413990 0.000000 5 H 2.093890 1.075048 3.042693 1.824748 0.000000 6 C 1.511939 2.511112 2.199298 3.490724 2.772561 7 H 2.119816 3.080782 2.621514 4.001343 3.327690 8 H 2.145723 2.660711 3.070942 3.728754 2.487016 9 C 2.552499 3.710048 2.757757 4.569160 4.085986 10 H 2.735371 4.020662 2.505224 4.714128 4.624711 11 H 3.461076 4.583337 3.725462 5.511278 4.818123 12 C 3.225916 4.112918 3.450001 4.879699 4.407826 13 C 3.312439 3.794087 3.736814 4.494934 3.916116 14 H 4.187553 5.134861 4.239449 5.843011 5.477356 15 H 4.297120 4.654530 4.650941 5.239959 4.736147 16 H 2.796156 2.971291 3.447036 3.700966 2.937925 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 H 1.084047 1.747117 0.000000 9 C 1.543149 2.137000 2.170799 0.000000 10 H 2.156653 2.492275 3.055807 1.088005 0.000000 11 H 2.152014 2.371740 2.535170 1.087514 1.738373 12 C 2.596727 3.484359 2.821052 1.513130 2.127508 13 C 3.011092 4.060380 2.898984 2.534876 3.230222 14 H 3.542599 4.307816 3.824872 2.185170 2.489756 15 H 4.084724 5.131176 3.917950 3.502174 4.112293 16 H 2.707654 3.781585 2.399274 2.824103 3.583224 11 12 13 14 15 11 H 0.000000 12 C 2.117283 0.000000 13 C 3.204827 1.315844 0.000000 14 H 2.486262 1.077160 2.063992 0.000000 15 H 4.083281 2.083443 1.073655 2.389375 0.000000 16 H 3.564555 2.097285 1.070754 3.037856 1.821549 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 1.412196 -0.198657 0.409412 2 6 0 2.286153 0.706168 0.021851 3 1 0 1.367442 -0.485224 1.446443 4 1 0 2.961280 1.172955 0.713317 5 1 0 2.363998 1.018241 -1.003955 6 6 0 0.455867 -0.930369 -0.504912 7 1 0 0.851635 -1.928227 -0.680531 8 1 0 0.399978 -0.435311 -1.467696 9 6 0 -0.957173 -1.093885 0.093328 10 1 0 -0.871808 -1.546746 1.078916 11 1 0 -1.511164 -1.803184 -0.517144 12 6 0 -1.786816 0.166136 0.209960 13 6 0 -1.442976 1.381015 -0.160567 14 1 0 -2.764118 0.009155 0.634824 15 1 0 -2.119274 2.206938 -0.045645 16 1 0 -0.481473 1.608952 -0.572962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995311 2.3984797 1.8686099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9207601477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160198 A.U. after 8 cycles Convg = 0.3407D-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 0.000005685 -0.000009182 -0.000006720 2 6 -0.000000876 0.000004674 -0.000003669 3 1 -0.000001195 0.000002472 0.000002136 4 1 0.000000609 -0.000000714 0.000002440 5 1 0.000000825 -0.000000939 0.000001876 6 6 -0.000007438 0.000008813 0.000012480 7 1 0.000000684 -0.000004158 -0.000000259 8 1 0.000002820 0.000004690 -0.000001443 9 6 0.000007420 -0.000018239 -0.000006663 10 1 0.000001732 0.000000718 0.000000694 11 1 -0.000000737 0.000002882 -0.000004431 12 6 -0.000020544 0.000007378 -0.000000069 13 6 -0.000005195 0.000000404 0.000005636 14 1 0.000006560 0.000000926 -0.000000362 15 1 0.000005215 -0.000000340 -0.000000012 16 1 0.000004436 0.000000616 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020544 RMS 0.000005871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012347 RMS 0.000003243 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -2.87D-08 DEPred=-3.52D-08 R= 8.15D-01 Trust test= 8.15D-01 RLast= 2.86D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00635 0.01792 0.02126 Eigenvalues --- 0.03173 0.03237 0.03258 0.03828 0.04732 Eigenvalues --- 0.05156 0.05413 0.05646 0.09717 0.10316 Eigenvalues --- 0.13473 0.13638 0.15747 0.15924 0.15975 Eigenvalues --- 0.16008 0.16064 0.16418 0.20863 0.22416 Eigenvalues --- 0.23018 0.29057 0.29701 0.31849 0.35124 Eigenvalues --- 0.35368 0.35612 0.35866 0.36337 0.36762 Eigenvalues --- 0.36818 0.36891 0.36958 0.37109 0.44262 Eigenvalues --- 0.63111 0.64864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.91606259D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89212 0.11910 -0.00935 0.00124 -0.00311 Iteration 1 RMS(Cart)= 0.00012923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48749 0.00000 0.00000 -0.00001 -0.00001 2.48749 R2 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R3 2.85715 0.00001 0.00000 0.00003 0.00003 2.85718 R4 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R5 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R6 2.05554 0.00000 0.00000 -0.00001 -0.00001 2.05554 R7 2.04855 0.00000 0.00000 -0.00001 -0.00001 2.04854 R8 2.91613 0.00000 0.00001 -0.00001 0.00000 2.91612 R9 2.05603 0.00000 0.00000 0.00000 0.00000 2.05604 R10 2.05510 0.00000 -0.00001 0.00001 0.00000 2.05510 R11 2.85940 0.00000 0.00001 -0.00001 0.00000 2.85940 R12 2.48658 0.00000 0.00000 -0.00001 0.00000 2.48658 R13 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 A1 2.08756 0.00000 0.00000 0.00002 0.00001 2.08757 A2 2.18287 0.00000 -0.00001 0.00002 0.00001 2.18289 A3 2.01231 -0.00001 0.00001 -0.00004 -0.00003 2.01228 A4 2.12579 0.00000 0.00000 0.00000 0.00000 2.12578 A5 2.12770 0.00000 0.00000 0.00001 0.00000 2.12770 A6 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A7 1.88753 0.00000 0.00001 -0.00002 -0.00001 1.88751 A8 1.92697 0.00000 -0.00001 0.00001 0.00001 1.92698 A9 1.97798 0.00000 -0.00001 -0.00002 -0.00003 1.97795 A10 1.86952 0.00000 0.00000 0.00000 0.00001 1.86953 A11 1.87397 0.00001 0.00000 0.00004 0.00004 1.87401 A12 1.92356 0.00000 0.00001 -0.00001 0.00000 1.92355 A13 1.90016 0.00000 0.00001 -0.00001 0.00000 1.90016 A14 1.89436 0.00000 0.00000 0.00003 0.00002 1.89439 A15 2.03053 0.00001 -0.00003 0.00005 0.00002 2.03056 A16 1.85147 0.00000 0.00001 -0.00002 -0.00002 1.85145 A17 1.89632 0.00000 0.00002 -0.00003 -0.00001 1.89630 A18 1.88292 -0.00001 0.00000 -0.00002 -0.00002 1.88290 A19 2.21912 0.00000 -0.00001 -0.00001 -0.00002 2.21910 A20 1.98943 0.00000 0.00001 -0.00002 0.00000 1.98943 A21 2.07454 0.00000 0.00000 0.00003 0.00002 2.07456 A22 2.11239 0.00000 0.00000 0.00001 0.00000 2.11239 A23 2.14081 0.00000 -0.00001 0.00000 -0.00001 2.14080 A24 2.02985 0.00000 0.00001 -0.00001 0.00000 2.02985 D1 -0.00145 0.00000 -0.00001 0.00006 0.00005 -0.00140 D2 3.13951 0.00000 -0.00005 0.00001 -0.00004 3.13947 D3 -3.10939 0.00000 0.00006 -0.00001 0.00005 -3.10935 D4 0.03156 0.00000 0.00002 -0.00006 -0.00004 0.03152 D5 1.78131 0.00000 0.00000 -0.00008 -0.00008 1.78124 D6 -0.25892 0.00000 -0.00001 -0.00008 -0.00008 -0.25901 D7 -2.42641 0.00000 0.00000 -0.00006 -0.00006 -2.42647 D8 -1.32793 0.00000 0.00006 -0.00014 -0.00008 -1.32800 D9 2.91502 0.00000 0.00006 -0.00014 -0.00008 2.91494 D10 0.74754 0.00000 0.00007 -0.00012 -0.00006 0.74748 D11 -0.92331 0.00000 0.00004 0.00012 0.00016 -0.92315 D12 -2.93129 0.00000 0.00003 0.00013 0.00017 -2.93112 D13 1.22550 0.00000 0.00006 0.00011 0.00016 1.22566 D14 1.15994 0.00000 0.00005 0.00010 0.00015 1.16009 D15 -0.84804 0.00000 0.00004 0.00012 0.00016 -0.84788 D16 -2.97443 0.00000 0.00006 0.00009 0.00015 -2.97428 D17 -3.09265 0.00000 0.00005 0.00012 0.00018 -3.09247 D18 1.18256 0.00000 0.00005 0.00014 0.00018 1.18274 D19 -0.94384 0.00000 0.00007 0.00011 0.00018 -0.94366 D20 0.01890 0.00000 -0.00018 -0.00019 -0.00038 0.01852 D21 -3.13833 0.00000 -0.00011 -0.00006 -0.00018 -3.13851 D22 2.16971 0.00000 -0.00017 -0.00019 -0.00037 2.16934 D23 -0.98752 0.00000 -0.00011 -0.00006 -0.00017 -0.98769 D24 -2.11352 -0.00001 -0.00016 -0.00025 -0.00040 -2.11393 D25 1.01244 0.00000 -0.00009 -0.00012 -0.00021 1.01223 D26 3.12435 0.00001 0.00007 0.00012 0.00019 3.12453 D27 -0.03617 0.00000 0.00001 0.00004 0.00004 -0.03613 D28 -0.00094 0.00000 0.00000 -0.00002 -0.00002 -0.00096 D29 3.12173 -0.00001 -0.00006 -0.00010 -0.00016 3.12157 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.972010D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5119 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0732 -DE/DX = 0.0 ! ! R5 R(2,5) 1.075 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.084 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5431 -DE/DX = 0.0 ! ! R9 R(9,10) 1.088 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0875 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6083 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.0693 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.2968 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.7986 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.908 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2934 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.1474 -DE/DX = 0.0 ! ! A8 A(1,6,8) 110.4071 -DE/DX = 0.0 ! ! A9 A(1,6,9) 113.3301 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.1158 -DE/DX = 0.0 ! ! A11 A(7,6,9) 107.3706 -DE/DX = 0.0 ! ! A12 A(8,6,9) 110.2117 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.8712 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.5391 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.3409 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0811 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6509 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.8834 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1462 -DE/DX = 0.0 ! ! A20 A(9,12,14) 113.9859 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8621 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.0308 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6591 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3018 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0828 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.8805 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -178.1552 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 1.8081 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 102.0618 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -14.8353 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -139.0229 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -76.0846 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 167.0184 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 42.8307 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -52.9019 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -167.9504 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 70.216 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.4596 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -48.5888 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.4225 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.1958 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.7557 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -54.0779 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 1.0828 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -179.8129 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 124.3152 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -56.5806 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -121.096 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 58.0083 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.0119 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -2.0725 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0537 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292124 2.297931 0.101731 2 6 0 2.367017 1.014514 -0.181012 3 1 0 3.170546 2.914414 0.012962 4 1 0 3.284205 0.558635 -0.501563 5 1 0 1.514020 0.364829 -0.103328 6 6 0 1.052039 3.007619 0.596193 7 1 0 1.152802 3.158177 1.668747 8 1 0 0.175478 2.388768 0.441854 9 6 0 0.844853 4.395245 -0.046362 10 1 0 1.754100 4.979759 0.077611 11 1 0 0.070875 4.920915 0.507998 12 6 0 0.457859 4.406759 -1.509122 13 6 0 0.259800 3.364006 -2.286865 14 1 0 0.326155 5.393951 -1.919463 15 1 0 -0.029105 3.486305 -3.313661 16 1 0 0.390674 2.356910 -1.947538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316325 0.000000 3 H 1.076827 2.071933 0.000000 4 H 2.091253 1.073225 2.413990 0.000000 5 H 2.093890 1.075048 3.042693 1.824748 0.000000 6 C 1.511939 2.511112 2.199298 3.490724 2.772561 7 H 2.119816 3.080782 2.621514 4.001343 3.327690 8 H 2.145723 2.660711 3.070942 3.728754 2.487016 9 C 2.552499 3.710048 2.757757 4.569160 4.085986 10 H 2.735371 4.020662 2.505224 4.714128 4.624711 11 H 3.461076 4.583337 3.725462 5.511278 4.818123 12 C 3.225916 4.112918 3.450001 4.879699 4.407826 13 C 3.312439 3.794087 3.736814 4.494934 3.916116 14 H 4.187553 5.134861 4.239449 5.843011 5.477356 15 H 4.297120 4.654530 4.650941 5.239959 4.736147 16 H 2.796156 2.971291 3.447036 3.700966 2.937925 6 7 8 9 10 6 C 0.000000 7 H 1.087747 0.000000 8 H 1.084047 1.747117 0.000000 9 C 1.543149 2.137000 2.170799 0.000000 10 H 2.156653 2.492275 3.055807 1.088005 0.000000 11 H 2.152014 2.371740 2.535170 1.087514 1.738373 12 C 2.596727 3.484359 2.821052 1.513130 2.127508 13 C 3.011092 4.060380 2.898984 2.534876 3.230222 14 H 3.542599 4.307816 3.824872 2.185170 2.489756 15 H 4.084724 5.131176 3.917950 3.502174 4.112293 16 H 2.707654 3.781585 2.399274 2.824103 3.583224 11 12 13 14 15 11 H 0.000000 12 C 2.117283 0.000000 13 C 3.204827 1.315844 0.000000 14 H 2.486262 1.077160 2.063992 0.000000 15 H 4.083281 2.083443 1.073655 2.389375 0.000000 16 H 3.564555 2.097285 1.070754 3.037856 1.821549 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 1.412196 -0.198657 0.409412 2 6 0 2.286153 0.706168 0.021851 3 1 0 1.367442 -0.485224 1.446443 4 1 0 2.961280 1.172955 0.713317 5 1 0 2.363998 1.018241 -1.003955 6 6 0 0.455867 -0.930369 -0.504912 7 1 0 0.851635 -1.928227 -0.680531 8 1 0 0.399978 -0.435311 -1.467696 9 6 0 -0.957173 -1.093885 0.093328 10 1 0 -0.871808 -1.546746 1.078916 11 1 0 -1.511164 -1.803184 -0.517144 12 6 0 -1.786816 0.166136 0.209960 13 6 0 -1.442976 1.381015 -0.160567 14 1 0 -2.764118 0.009155 0.634824 15 1 0 -2.119274 2.206938 -0.045645 16 1 0 -0.481473 1.608952 -0.572962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995311 2.3984797 1.8686099 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54387 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30543 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35552 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50951 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87420 0.88868 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08892 1.09457 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23743 1.29957 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37245 1.37801 1.39578 1.41212 1.43923 Alpha virt. eigenvalues -- 1.45566 1.48263 1.57862 1.63414 1.67193 Alpha virt. eigenvalues -- 1.73036 1.77555 2.02163 2.05146 2.26905 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271389 0.546561 0.398273 -0.050906 -0.055824 0.264604 2 C 0.546561 5.197726 -0.039814 0.396763 0.400340 -0.079100 3 H 0.398273 -0.039814 0.456237 -0.002192 0.002297 -0.040459 4 H -0.050906 0.396763 -0.002192 0.465351 -0.021718 0.002574 5 H -0.055824 0.400340 0.002297 -0.021718 0.472055 -0.001588 6 C 0.264604 -0.079100 -0.040459 0.002574 -0.001588 5.445804 7 H -0.050415 -0.000593 0.000518 -0.000071 0.000127 0.388917 8 H -0.049048 0.001948 0.002112 0.000043 0.002022 0.390947 9 C -0.084692 0.001826 -0.000976 -0.000067 0.000025 0.254149 10 H -0.002432 0.000102 0.002455 0.000000 0.000003 -0.043154 11 H 0.003671 -0.000045 -0.000016 0.000000 0.000000 -0.040386 12 C 0.004360 0.000093 0.000289 0.000000 -0.000004 -0.071134 13 C -0.003294 -0.001602 -0.000007 0.000009 -0.000025 -0.002011 14 H -0.000058 0.000000 -0.000009 0.000000 0.000000 0.002198 15 H 0.000031 0.000015 0.000000 0.000000 0.000000 -0.000003 16 H 0.001548 0.002508 0.000087 0.000011 0.000276 -0.001656 7 8 9 10 11 12 1 C -0.050415 -0.049048 -0.084692 -0.002432 0.003671 0.004360 2 C -0.000593 0.001948 0.001826 0.000102 -0.000045 0.000093 3 H 0.000518 0.002112 -0.000976 0.002455 -0.000016 0.000289 4 H -0.000071 0.000043 -0.000067 0.000000 0.000000 0.000000 5 H 0.000127 0.002022 0.000025 0.000003 0.000000 -0.000004 6 C 0.388917 0.390947 0.254149 -0.043154 -0.040386 -0.071134 7 H 0.501127 -0.023219 -0.046791 -0.000900 -0.002447 0.003430 8 H -0.023219 0.491478 -0.039259 0.003138 -0.001615 -0.001168 9 C -0.046791 -0.039259 5.439345 0.382866 0.388652 0.263884 10 H -0.000900 0.003138 0.382866 0.519205 -0.029125 -0.049250 11 H -0.002447 -0.001615 0.388652 -0.029125 0.507663 -0.050223 12 C 0.003430 -0.001168 0.263884 -0.049250 -0.050223 5.253998 13 C -0.000061 0.001616 -0.069256 0.001097 0.000783 0.547562 14 H -0.000030 0.000004 -0.042548 -0.000602 -0.000552 0.404302 15 H 0.000000 -0.000025 0.002569 -0.000053 -0.000055 -0.052784 16 H 0.000124 0.000411 -0.003629 0.000062 0.000054 -0.048625 13 14 15 16 1 C -0.003294 -0.000058 0.000031 0.001548 2 C -0.001602 0.000000 0.000015 0.002508 3 H -0.000007 -0.000009 0.000000 0.000087 4 H 0.000009 0.000000 0.000000 0.000011 5 H -0.000025 0.000000 0.000000 0.000276 6 C -0.002011 0.002198 -0.000003 -0.001656 7 H -0.000061 -0.000030 0.000000 0.000124 8 H 0.001616 0.000004 -0.000025 0.000411 9 C -0.069256 -0.042548 0.002569 -0.003629 10 H 0.001097 -0.000602 -0.000053 0.000062 11 H 0.000783 -0.000552 -0.000055 0.000054 12 C 0.547562 0.404302 -0.052784 -0.048625 13 C 5.207941 -0.045010 0.396977 0.394870 14 H -0.045010 0.466382 -0.002799 0.002184 15 H 0.396977 -0.002799 0.469745 -0.021076 16 H 0.394870 0.002184 -0.021076 0.450791 Mulliken atomic charges: 1 1 C -0.193766 2 C -0.426728 3 H 0.221208 4 H 0.210201 5 H 0.202014 6 C -0.469702 7 H 0.230285 8 H 0.220616 9 C -0.446098 10 H 0.216589 11 H 0.223640 12 C -0.204730 13 C -0.429591 14 H 0.216541 15 H 0.207460 16 H 0.222060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027442 2 C -0.014512 6 C -0.018801 9 C -0.005870 12 C 0.011811 13 C -0.000071 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1283 Y= -0.5197 Z= 0.0289 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0992 YY= -37.8969 ZZ= -38.9855 XY= 1.4897 XZ= -0.7026 YZ= -0.9623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4387 YY= 0.7636 ZZ= -0.3249 XY= 1.4897 XZ= -0.7026 YZ= -0.9623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2950 YYY= 0.1510 ZZZ= 0.6323 XYY= -1.6971 XXY= 5.1661 XXZ= 4.5778 XZZ= 4.2992 YZZ= -1.6711 YYZ= -1.5576 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4399 YYYY= -260.9269 ZZZZ= -88.6497 XXXY= 16.2443 XXXZ= -5.1113 YYYX= -5.9763 YYYZ= -0.4093 ZZZX= -0.1243 ZZZY= -3.3088 XXYY= -137.9734 XXZZ= -116.5444 YYZZ= -60.3676 XXYZ= 2.5649 YYXZ= 0.1685 ZZXY= 5.1091 N-N= 2.209207601477D+02 E-N=-9.800706095944D+02 KE= 2.312718642923D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche4_321G||0,1|C,2.2921237177, 2.2979307208,0.1017310929|C,2.3670169414,1.0145136663,-0.1810120038|H, 3.1705456656,2.9144140199,0.0129622531|H,3.2842045486,0.5586349878,-0. 5015633246|H,1.5140203025,0.3648293755,-0.1033279345|C,1.0520394022,3. 0076192094,0.5961925636|H,1.1528015265,3.1581768912,1.6687473398|H,0.1 754776563,2.3887680173,0.4418539008|C,0.8448534605,4.3952452924,-0.046 3619167|H,1.7541002325,4.9797590726,0.077610942|H,0.0708752373,4.92091 54062,0.5079983436|C,0.4578587216,4.4067593273,-1.5091217074|C,0.25979 95271,3.3640064273,-2.286864757|H,0.3261548405,5.3939509095,-1.9194627 633|H,-0.02910546,3.4863048655,-3.3136612751|H,0.3906743299,2.35691013 08,-1.9475377335||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6891602|R MSD=3.407e-009|RMSF=5.871e-006|Dipole=-0.0065196,0.1486323,0.1495004|Q uadrupole=-0.7183525,1.4249177,-0.7065652,0.3484638,-0.0907729,0.77618 55|PG=C01 [X(C6H10)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 22:37:27 2012.