Entering Link 1 = C:\G09W\l1.exe PID= 2340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope b\c.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23203 0.77812 -0.44907 H 0.25611 -0.20848 -0.87671 C -1.00163 1.40424 -0.3314 H -1.08643 2.38959 0.08725 C 1.43708 1.34245 -0.05161 H 1.4741 2.32469 0.38106 H -1.90488 0.92513 -0.65452 H 2.36473 0.81673 -0.16494 C 0.05282 1.99282 2.28583 H 0.0188 2.97214 2.72925 C 1.29093 1.3748 2.17215 H 1.38572 0.39748 1.73715 C -1.1445 1.42986 1.8638 H -1.17137 0.45528 1.41345 H 2.18796 1.85298 2.51343 H -2.07586 1.94974 1.97357 The following ModRedundant input section has been read: B 3 13 F B 5 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3884 estimate D2E/DX2 ! ! R3 R(1,5) 1.3887 estimate D2E/DX2 ! ! R4 R(1,12) 2.5011 estimate D2E/DX2 ! ! R5 R(1,14) 2.3543 estimate D2E/DX2 ! ! R6 R(3,4) 1.074 estimate D2E/DX2 ! ! R7 R(3,7) 1.0723 estimate D2E/DX2 ! ! R8 R(3,13) 2.2 Frozen ! ! R9 R(3,14) 1.9935 estimate D2E/DX2 ! ! R10 R(4,9) 2.5078 estimate D2E/DX2 ! ! R11 R(4,13) 2.02 estimate D2E/DX2 ! ! R12 R(5,6) 1.0739 estimate D2E/DX2 ! ! R13 R(5,8) 1.0723 estimate D2E/DX2 ! ! R14 R(5,11) 2.2288 Frozen ! ! R15 R(5,12) 2.0237 estimate D2E/DX2 ! ! R16 R(6,9) 2.3996 estimate D2E/DX2 ! ! R17 R(6,11) 2.0356 estimate D2E/DX2 ! ! R18 R(9,10) 1.0756 estimate D2E/DX2 ! ! R19 R(9,11) 1.3884 estimate D2E/DX2 ! ! R20 R(9,13) 1.3887 estimate D2E/DX2 ! ! R21 R(11,12) 1.074 estimate D2E/DX2 ! ! R22 R(11,15) 1.0723 estimate D2E/DX2 ! ! R23 R(13,14) 1.0739 estimate D2E/DX2 ! ! R24 R(13,16) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.855 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.8471 estimate D2E/DX2 ! ! A3 A(3,1,5) 124.2979 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.1265 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.4281 estimate D2E/DX2 ! ! A6 A(4,3,7) 117.4454 estimate D2E/DX2 ! ! A7 A(1,5,6) 121.1229 estimate D2E/DX2 ! ! A8 A(1,5,8) 121.4139 estimate D2E/DX2 ! ! A9 A(6,5,8) 117.4631 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.855 estimate D2E/DX2 ! ! A11 A(10,9,13) 117.8471 estimate D2E/DX2 ! ! A12 A(11,9,13) 124.2979 estimate D2E/DX2 ! ! A13 A(9,11,12) 121.1265 estimate D2E/DX2 ! ! A14 A(9,11,15) 121.4281 estimate D2E/DX2 ! ! A15 A(12,11,15) 117.4454 estimate D2E/DX2 ! ! A16 A(9,13,14) 121.1229 estimate D2E/DX2 ! ! A17 A(9,13,16) 121.4139 estimate D2E/DX2 ! ! A18 A(14,13,16) 117.4631 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.9552 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -0.0001 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 0.002 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 179.9571 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 179.9584 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 0.0104 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0012 estimate D2E/DX2 ! ! D8 D(3,1,5,8) -179.9468 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -179.9552 estimate D2E/DX2 ! ! D10 D(10,9,11,15) -0.0001 estimate D2E/DX2 ! ! D11 D(13,9,11,12) 0.002 estimate D2E/DX2 ! ! D12 D(13,9,11,15) 179.9571 estimate D2E/DX2 ! ! D13 D(10,9,13,14) 179.9584 estimate D2E/DX2 ! ! D14 D(10,9,13,16) 0.0104 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 0.0012 estimate D2E/DX2 ! ! D16 D(11,9,13,16) -179.9468 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232029 0.778121 -0.449065 2 1 0 0.256113 -0.208480 -0.876713 3 6 0 -1.001635 1.404235 -0.331404 4 1 0 -1.086428 2.389586 0.087248 5 6 0 1.437081 1.342451 -0.051606 6 1 0 1.474101 2.324686 0.381065 7 1 0 -1.904877 0.925133 -0.654518 8 1 0 2.364733 0.816734 -0.164942 9 6 0 0.052820 1.992817 2.285829 10 1 0 0.018805 2.972138 2.729246 11 6 0 1.290933 1.374802 2.172155 12 1 0 1.385720 0.397477 1.737153 13 6 0 -1.144499 1.429864 1.863803 14 1 0 -1.171372 0.455277 1.413449 15 1 0 2.187962 1.852982 2.513435 16 1 0 -2.075862 1.949743 1.973572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075567 0.000000 3 C 1.388448 2.116634 0.000000 4 H 2.150065 3.079218 1.073953 0.000000 5 C 1.388738 2.116808 2.455492 2.735666 0.000000 6 H 2.150284 3.079356 2.735710 2.578148 1.073946 7 H 2.151787 2.450372 1.072282 1.834312 3.421453 8 H 2.151893 2.450298 3.421301 3.801049 1.072269 9 C 2.997874 3.858589 2.882396 2.507801 2.793342 10 H 3.867924 4.814103 3.587086 2.922508 3.521438 11 C 2.889308 3.587929 3.394781 3.320914 2.228793 12 H 2.501089 2.911270 3.315412 3.578017 2.023679 13 C 2.769288 3.486590 2.200000 2.020046 3.215741 14 H 2.354299 2.779052 1.993450 2.346823 3.120496 15 H 3.709098 4.413023 4.297442 4.110469 2.721011 16 H 3.545169 4.268507 2.600856 2.175007 4.100112 6 7 8 9 10 6 H 0.000000 7 H 3.801141 0.000000 8 H 1.834467 4.298954 0.000000 9 C 2.399646 3.690280 3.568528 0.000000 10 H 2.837434 4.397799 4.304122 1.075567 0.000000 11 C 2.035641 4.290161 2.631826 1.388448 2.116634 12 H 2.358161 4.102017 2.179956 2.150065 3.079218 13 C 3.139472 2.678595 4.099566 1.388738 2.116808 14 H 3.399858 2.243944 3.889217 2.150284 3.079356 15 H 2.297630 5.258152 2.877283 2.151787 2.450372 16 H 3.908823 2.825937 5.057255 2.151893 2.450298 11 12 13 14 15 11 C 0.000000 12 H 1.073953 0.000000 13 C 2.455492 2.735666 0.000000 14 H 2.735710 2.578148 1.073946 0.000000 15 H 1.072282 1.834312 3.421453 3.801141 0.000000 16 H 3.421301 3.801049 1.072269 1.834467 4.298954 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 -1.436652 0.358437 -0.214584 2 1 0 -2.089636 0.552244 -1.046986 3 6 0 -1.381604 -0.938318 0.278553 4 1 0 -0.748112 -1.190275 1.108362 5 6 0 -0.704563 1.421918 0.296932 6 1 0 -0.037220 1.287851 1.127618 7 1 0 -1.968551 -1.725636 -0.152042 8 1 0 -0.783541 2.406643 -0.120011 9 6 0 1.442015 -0.363369 0.209120 10 1 0 2.106416 -0.568560 1.029675 11 6 0 1.393594 0.936289 -0.277021 12 1 0 0.748334 1.199701 -1.094106 13 6 0 0.688258 -1.415657 -0.294005 14 1 0 0.007808 -1.269742 -1.111964 15 1 0 1.996501 1.714834 0.147431 16 1 0 0.761711 -2.402864 0.118050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6413194 3.6321027 2.2585364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1740239256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.542142694 A.U. after 13 cycles Convg = 0.6429D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17494 -11.17342 -11.16971 -11.16944 -11.16359 Alpha occ. eigenvalues -- -11.16358 -1.09905 -1.03808 -0.96090 -0.87598 Alpha occ. eigenvalues -- -0.78152 -0.74005 -0.66396 -0.64621 -0.61029 Alpha occ. eigenvalues -- -0.59499 -0.54580 -0.52786 -0.52300 -0.50700 Alpha occ. eigenvalues -- -0.44096 -0.32473 -0.25633 Alpha virt. eigenvalues -- 0.11562 0.17057 0.27708 0.28392 0.30615 Alpha virt. eigenvalues -- 0.30792 0.32047 0.35807 0.36571 0.37778 Alpha virt. eigenvalues -- 0.38720 0.38820 0.40557 0.53720 0.53819 Alpha virt. eigenvalues -- 0.57178 0.59841 0.84173 0.90576 0.92726 Alpha virt. eigenvalues -- 0.92839 0.99448 1.01290 1.05236 1.06081 Alpha virt. eigenvalues -- 1.06447 1.06786 1.14639 1.16609 1.19656 Alpha virt. eigenvalues -- 1.19980 1.27422 1.29773 1.33414 1.33816 Alpha virt. eigenvalues -- 1.36981 1.38119 1.39254 1.41282 1.43089 Alpha virt. eigenvalues -- 1.47929 1.56133 1.66655 1.67189 1.70076 Alpha virt. eigenvalues -- 1.74381 1.85892 1.92744 2.18213 2.22199 Alpha virt. eigenvalues -- 2.33401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298240 0.405331 0.425300 -0.047761 0.438160 -0.048797 2 H 0.405331 0.448353 -0.039137 0.001704 -0.038097 0.001710 3 C 0.425300 -0.039137 5.411432 0.402731 -0.093054 0.001737 4 H -0.047761 0.001704 0.402731 0.432108 0.001806 0.001232 5 C 0.438160 -0.038097 -0.093054 0.001806 5.404208 0.405136 6 H -0.048797 0.001710 0.001737 0.001232 0.405136 0.436041 7 H -0.046807 -0.001269 0.391847 -0.019214 0.002270 -0.000003 8 H -0.046803 -0.001304 0.002306 -0.000007 0.392449 -0.019476 9 C -0.014969 -0.000078 -0.028304 -0.010634 -0.036781 -0.014333 10 H -0.000095 0.000001 0.000080 0.000224 0.000155 0.000203 11 C -0.027379 0.000096 -0.008164 0.000273 0.021922 -0.022891 12 H -0.010865 0.000211 0.000211 0.000048 -0.021811 -0.001241 13 C -0.041127 0.000171 0.028135 -0.023216 -0.013606 0.000398 14 H -0.016788 0.000251 -0.027010 -0.001059 0.000451 0.000106 15 H 0.000762 -0.000004 0.000029 0.000000 -0.002692 -0.000904 16 H 0.001209 -0.000008 -0.005588 -0.001772 0.000111 -0.000004 7 8 9 10 11 12 1 C -0.046807 -0.046803 -0.014969 -0.000095 -0.027379 -0.010865 2 H -0.001269 -0.001304 -0.000078 0.000001 0.000096 0.000211 3 C 0.391847 0.002306 -0.028304 0.000080 -0.008164 0.000211 4 H -0.019214 -0.000007 -0.010634 0.000224 0.000273 0.000048 5 C 0.002270 0.392449 -0.036781 0.000155 0.021922 -0.021811 6 H -0.000003 -0.019476 -0.014333 0.000203 -0.022891 -0.001241 7 H 0.454739 -0.000041 0.000832 -0.000005 0.000031 -0.000001 8 H -0.000041 0.458053 0.001061 -0.000007 -0.004877 -0.001662 9 C 0.000832 0.001061 5.291382 0.405364 0.434932 -0.048293 10 H -0.000005 -0.000007 0.405364 0.448634 -0.038577 0.001705 11 C 0.000031 -0.004877 0.434932 -0.038577 5.394120 0.403508 12 H -0.000001 -0.001662 -0.048293 0.001705 0.403508 0.434005 13 C -0.003896 0.000105 0.428480 -0.038636 -0.092628 0.001799 14 H -0.001179 -0.000004 -0.048583 0.001717 0.001771 0.001243 15 H 0.000000 0.000020 -0.046875 -0.001312 0.391634 -0.019593 16 H 0.000015 0.000000 -0.046579 -0.001296 0.002296 -0.000006 13 14 15 16 1 C -0.041127 -0.016788 0.000762 0.001209 2 H 0.000171 0.000251 -0.000004 -0.000008 3 C 0.028135 -0.027010 0.000029 -0.005588 4 H -0.023216 -0.001059 0.000000 -0.001772 5 C -0.013606 0.000451 -0.002692 0.000111 6 H 0.000398 0.000106 -0.000904 -0.000004 7 H -0.003896 -0.001179 0.000000 0.000015 8 H 0.000105 -0.000004 0.000020 0.000000 9 C 0.428480 -0.048583 -0.046875 -0.046579 10 H -0.038636 0.001717 -0.001312 -0.001296 11 C -0.092628 0.001771 0.391634 0.002296 12 H 0.001799 0.001243 -0.019593 -0.000006 13 C 5.417575 0.406173 0.002275 0.392495 14 H 0.406173 0.437648 -0.000002 -0.019392 15 H 0.002275 -0.000002 0.456213 -0.000041 16 H 0.392495 -0.019392 -0.000041 0.457877 Mulliken atomic charges: 1 1 C -0.267612 2 H 0.222070 3 C -0.462549 4 H 0.263536 5 C -0.460629 6 H 0.261084 7 H 0.222682 8 H 0.220188 9 C -0.266623 10 H 0.221844 11 C -0.456067 12 H 0.260743 13 C -0.464498 14 H 0.264657 15 H 0.220489 16 H 0.220684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045542 3 C 0.023669 5 C 0.020643 9 C -0.044779 11 C 0.025165 13 C 0.020844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.6039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0174 Y= -0.0124 Z= 0.0172 Tot= 0.0275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7886 YY= -35.7485 ZZ= -40.0242 XY= 2.4684 XZ= 5.4778 YZ= -1.6372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2682 YY= 3.7719 ZZ= -0.5037 XY= 2.4684 XZ= 5.4778 YZ= -1.6372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3383 YYY= 0.0584 ZZZ= 0.1034 XYY= -0.0663 XXY= -0.0581 XXZ= -0.0143 XZZ= -0.1281 YZZ= 0.0637 YYZ= 0.0704 XYZ= -0.0811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.5387 YYYY= -311.5187 ZZZZ= -83.7838 XXXY= 12.5134 XXXZ= 28.0389 YYYX= 7.6193 YYYZ= -8.2630 ZZZX= 10.3738 ZZZY= -3.1873 XXYY= -121.0191 XXZZ= -85.5685 YYZZ= -71.9928 XXYZ= -1.8960 YYXZ= 9.4894 ZZXY= 0.9979 N-N= 2.281740239256D+02 E-N=-9.943230825309D+02 KE= 2.311934926387D+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 0.010203505 0.018925019 -0.024945809 2 1 -0.000306393 -0.001345723 0.001894122 3 6 0.015881154 0.011129008 0.015354065 4 1 0.001983645 0.006760533 -0.034454899 5 6 -0.014865732 0.008156845 0.006241226 6 1 0.006347214 0.005072104 -0.033764792 7 1 0.000183628 -0.000100920 0.000118767 8 1 0.000005066 0.001307876 -0.003561728 9 6 -0.002286444 -0.018550032 0.022954141 10 1 0.000350068 0.001350537 -0.001894300 11 6 -0.018601119 -0.008311456 -0.013113688 12 1 -0.002011566 -0.006378189 0.033583240 13 6 0.010694256 -0.010319684 -0.009158640 14 1 -0.007382300 -0.006535209 0.037299378 15 1 -0.000058852 0.000537816 -0.000736862 16 1 -0.000136130 -0.001698526 0.004185780 ------------------------------------------------------------------- Cartesian Forces: Max 0.037299378 RMS 0.013648473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028969956 RMS 0.009364900 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02132 0.02150 0.02238 0.02238 0.02240 Eigenvalues --- 0.02240 0.02242 0.02242 0.02310 0.02399 Eigenvalues --- 0.03121 0.03360 0.03972 0.04121 0.10654 Eigenvalues --- 0.12540 0.13545 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18883 Eigenvalues --- 0.20081 0.36311 0.36394 0.36535 0.36535 Eigenvalues --- 0.36548 0.36635 0.36943 0.36943 0.36945 Eigenvalues --- 0.36945 0.42565 0.44219 0.47008 0.47550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.24120579D-02 EMin= 2.13235597D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04554183 RMS(Int)= 0.00097995 Iteration 2 RMS(Cart)= 0.00129660 RMS(Int)= 0.00016244 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00016244 Iteration 1 RMS(Cart)= 0.00009196 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00002115 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00047 0.00000 0.00050 0.00050 2.03302 R2 2.62379 -0.01460 0.00000 -0.01430 -0.01441 2.60938 R3 2.62433 -0.01523 0.00000 -0.01521 -0.01538 2.60895 R4 4.72637 -0.00418 0.00000 0.00946 0.00978 4.73615 R5 4.44898 0.01039 0.00000 0.09860 0.09886 4.54784 R6 2.02948 -0.01077 0.00000 -0.01011 -0.01010 2.01938 R7 2.02632 -0.00015 0.00000 -0.00015 -0.00015 2.02617 R8 4.15740 -0.01340 0.00000 0.00000 0.00000 4.15740 R9 3.76708 0.02429 0.00000 0.11044 0.11014 3.87721 R10 4.73906 -0.00471 0.00000 0.00595 0.00617 4.74523 R11 3.81733 0.02897 0.00000 0.13868 0.13877 3.95610 R12 2.02946 -0.00884 0.00000 -0.00805 -0.00798 2.02148 R13 2.02630 -0.00026 0.00000 -0.00027 -0.00027 2.02603 R14 4.21181 -0.01117 0.00000 0.00000 0.00000 4.21181 R15 3.82420 0.02772 0.00000 0.13340 0.13349 3.95769 R16 4.53467 0.00883 0.00000 0.09159 0.09188 4.62656 R17 3.84680 0.02153 0.00000 0.09950 0.09926 3.94607 R18 2.03253 0.00044 0.00000 0.00046 0.00046 2.03298 R19 2.62379 -0.01801 0.00000 -0.01715 -0.01733 2.60646 R20 2.62433 -0.01040 0.00000 -0.01128 -0.01141 2.61293 R21 2.02948 -0.01050 0.00000 -0.00980 -0.00977 2.01971 R22 2.02632 -0.00004 0.00000 -0.00005 -0.00005 2.02627 R23 2.02946 -0.00916 0.00000 -0.00832 -0.00824 2.02122 R24 2.02630 -0.00028 0.00000 -0.00029 -0.00029 2.02601 A1 2.05696 0.00204 0.00000 0.00703 0.00703 2.06398 A2 2.05682 0.00215 0.00000 0.00727 0.00727 2.06409 A3 2.16941 -0.00419 0.00000 -0.01427 -0.01459 2.15482 A4 2.11406 0.00407 0.00000 -0.00008 -0.00041 2.11365 A5 2.11932 -0.00218 0.00000 -0.00028 -0.00037 2.11895 A6 2.04981 -0.00189 0.00000 0.00034 0.00024 2.05005 A7 2.11399 -0.00114 0.00000 -0.01032 -0.01068 2.10332 A8 2.11907 0.00015 0.00000 0.00428 0.00423 2.12330 A9 2.05012 0.00098 0.00000 0.00601 0.00596 2.05608 A10 2.05696 0.00187 0.00000 0.00664 0.00668 2.06363 A11 2.05682 0.00202 0.00000 0.00697 0.00701 2.06383 A12 2.16941 -0.00389 0.00000 -0.01363 -0.01398 2.15543 A13 2.11406 0.00380 0.00000 -0.00087 -0.00121 2.11285 A14 2.11932 -0.00215 0.00000 -0.00008 -0.00008 2.11924 A15 2.04981 -0.00165 0.00000 0.00096 0.00096 2.05077 A16 2.11399 -0.00135 0.00000 -0.01058 -0.01094 2.10306 A17 2.11907 0.00030 0.00000 0.00450 0.00441 2.12349 A18 2.05012 0.00106 0.00000 0.00611 0.00602 2.05614 D1 -3.14081 0.00485 0.00000 0.02267 0.02249 -3.11832 D2 0.00000 -0.00315 0.00000 -0.01299 -0.01293 -0.01293 D3 0.00004 0.01137 0.00000 0.05009 0.04978 0.04982 D4 3.14084 0.00337 0.00000 0.01444 0.01437 -3.12797 D5 3.14087 -0.00070 0.00000 0.00166 0.00161 -3.14071 D6 0.00018 0.00652 0.00000 0.03510 0.03503 0.03521 D7 0.00002 -0.00722 0.00000 -0.02577 -0.02568 -0.02566 D8 -3.14066 -0.00001 0.00000 0.00767 0.00773 -3.13293 D9 -3.14081 -0.00465 0.00000 -0.02122 -0.02097 3.12140 D10 0.00000 0.00237 0.00000 0.00776 0.00770 0.00770 D11 0.00004 -0.01091 0.00000 -0.04673 -0.04637 -0.04633 D12 3.14084 -0.00389 0.00000 -0.01775 -0.01769 3.12315 D13 3.14087 0.00058 0.00000 -0.00247 -0.00234 3.13852 D14 0.00018 -0.00702 0.00000 -0.03828 -0.03822 -0.03804 D15 0.00002 0.00684 0.00000 0.02304 0.02306 0.02308 D16 -3.14066 -0.00076 0.00000 -0.01277 -0.01282 3.12970 Item Value Threshold Converged? Maximum Force 0.028321 0.000450 NO RMS Force 0.009187 0.000300 NO Maximum Displacement 0.100287 0.001800 NO RMS Displacement 0.046350 0.001200 NO Predicted change in Energy=-1.610483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249268 0.789963 -0.443515 2 1 0 0.262361 -0.210737 -0.838275 3 6 0 -0.969451 1.426403 -0.315683 4 1 0 -1.033359 2.428000 0.051258 5 6 0 1.448546 1.358515 -0.063342 6 1 0 1.477092 2.351107 0.334471 7 1 0 -1.882921 0.948660 -0.610563 8 1 0 2.379692 0.840725 -0.182994 9 6 0 0.036065 1.981605 2.278932 10 1 0 0.011453 2.976559 2.687374 11 6 0 1.259357 1.356146 2.157406 12 1 0 1.334246 0.361063 1.774645 13 6 0 -1.156721 1.409779 1.876269 14 1 0 -1.173500 0.423569 1.462601 15 1 0 2.166486 1.837651 2.465637 16 1 0 -2.092993 1.918559 1.994486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.380824 2.114400 0.000000 4 H 2.138480 3.071334 1.068610 0.000000 5 C 1.380597 2.114263 2.432076 2.704955 0.000000 6 H 2.133069 3.068216 2.695061 2.527546 1.069724 7 H 2.144603 2.449140 1.072203 1.829811 3.400897 8 H 2.146894 2.453173 3.402556 3.771370 1.072127 9 C 2.979460 3.817663 2.837488 2.511068 2.805279 10 H 3.826254 4.759413 3.519021 2.888192 3.499963 11 C 2.847039 3.524660 3.329969 3.292609 2.228793 12 H 2.506265 2.881536 3.288076 3.584388 2.094319 13 C 2.782512 3.465345 2.200000 2.093479 3.248405 14 H 2.406614 2.785331 2.051733 2.455458 3.174548 15 H 3.638205 4.328675 4.211766 4.051758 2.672217 16 H 3.564234 4.255129 2.615616 2.271231 4.134103 6 7 8 9 10 6 H 0.000000 7 H 3.761600 0.000000 8 H 1.834042 4.285363 0.000000 9 C 2.448269 3.619207 3.585426 0.000000 10 H 2.841732 4.310152 4.290613 1.075809 0.000000 11 C 2.088169 4.207327 2.645427 1.379279 2.112787 12 H 2.460646 4.047795 2.270548 2.136758 3.069800 13 C 3.193778 2.631412 4.131659 1.382701 2.115969 14 H 3.466082 2.253221 3.937916 2.134694 3.069518 15 H 2.297993 5.162461 2.838057 2.143427 2.447539 16 H 3.960841 2.787672 5.089996 2.148900 2.455229 11 12 13 14 15 11 C 0.000000 12 H 1.068786 0.000000 13 C 2.432971 2.704635 0.000000 14 H 2.696525 2.527858 1.069585 0.000000 15 H 1.072258 1.830411 3.402079 3.763140 0.000000 16 H 3.403102 3.770953 1.072118 1.833948 4.286221 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 -1.459512 0.173021 -0.228936 2 1 0 -2.091299 0.257874 -1.095570 3 6 0 -1.222848 -1.085815 0.286813 4 1 0 -0.619679 -1.220789 1.158534 5 6 0 -0.903961 1.325263 0.290438 6 1 0 -0.269670 1.282393 1.150756 7 1 0 -1.662318 -1.960534 -0.150622 8 1 0 -1.113938 2.289539 -0.128533 9 6 0 1.464377 -0.176812 0.224570 10 1 0 2.107525 -0.273112 1.081571 11 6 0 1.236734 1.085753 -0.281908 12 1 0 0.620307 1.231638 -1.142744 13 6 0 0.886494 -1.321856 -0.291943 14 1 0 0.238908 -1.267282 -1.141453 15 1 0 1.689822 1.953605 0.155449 16 1 0 1.092634 -2.290649 0.118403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513662 3.6679572 2.2904226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9078973814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.558505957 A.U. after 14 cycles Convg = 0.6315D-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 0.009009686 0.012854864 -0.025315896 2 1 -0.000310321 -0.000943236 0.001573129 3 6 0.005590750 0.008520013 0.018730504 4 1 0.000887389 0.008325210 -0.029943835 5 6 -0.010724297 0.006808643 0.011622535 6 1 0.006720883 0.007143346 -0.029954541 7 1 0.000110067 0.001134398 -0.002008728 8 1 0.000176286 0.001220759 -0.002020138 9 6 -0.002740062 -0.012742170 0.024087975 10 1 0.000224381 0.000983218 -0.001611694 11 6 -0.008544821 -0.006172417 -0.015351956 12 1 -0.000709725 -0.007821423 0.029134475 13 6 0.007980992 -0.008356929 -0.015878748 14 1 -0.007447051 -0.008636728 0.033106074 15 1 -0.000010913 -0.000801423 0.001250570 16 1 -0.000213243 -0.001516123 0.002580272 ------------------------------------------------------------------- Cartesian Forces: Max 0.033106074 RMS 0.012287353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023451352 RMS 0.007629014 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.64D-02 DEPred=-1.61D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07795510 RMS(Int)= 0.01235277 Iteration 2 RMS(Cart)= 0.02010441 RMS(Int)= 0.00082783 Iteration 3 RMS(Cart)= 0.00022887 RMS(Int)= 0.00080985 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00080985 Iteration 1 RMS(Cart)= 0.00045154 RMS(Int)= 0.00009793 Iteration 2 RMS(Cart)= 0.00007786 RMS(Int)= 0.00010480 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00010741 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00010796 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00010807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00030 0.00099 0.00000 0.00099 2.03401 R2 2.60938 -0.00508 -0.02882 0.00000 -0.02929 2.58009 R3 2.60895 -0.00864 -0.03077 0.00000 -0.03149 2.57746 R4 4.73615 0.00070 0.01956 0.00000 0.02114 4.75729 R5 4.54784 0.00676 0.19773 0.00000 0.19891 4.74676 R6 2.01938 -0.00611 -0.02019 0.00000 -0.02031 1.99907 R7 2.02617 -0.00005 -0.00030 0.00000 -0.00030 2.02587 R8 4.15740 -0.01724 0.00000 0.00000 0.00000 4.15740 R9 3.87721 0.02299 0.22028 0.00000 0.21873 4.09594 R10 4.74523 0.00011 0.01235 0.00000 0.01329 4.75853 R11 3.95610 0.02345 0.27754 0.00000 0.27799 4.23410 R12 2.02148 -0.00597 -0.01596 0.00000 -0.01563 2.00586 R13 2.02603 -0.00021 -0.00054 0.00000 -0.00054 2.02549 R14 4.21181 -0.01436 0.00000 0.00000 0.00000 4.21181 R15 3.95769 0.02262 0.26698 0.00000 0.26740 4.22509 R16 4.62656 0.00589 0.18377 0.00000 0.18525 4.81180 R17 3.94607 0.02044 0.19853 0.00000 0.19745 4.14352 R18 2.03298 0.00029 0.00091 0.00000 0.00091 2.03390 R19 2.60646 -0.00843 -0.03465 0.00000 -0.03554 2.57092 R20 2.61293 -0.00516 -0.02282 0.00000 -0.02327 2.58965 R21 2.01971 -0.00595 -0.01953 0.00000 -0.01960 2.00012 R22 2.02627 -0.00001 -0.00009 0.00000 -0.00009 2.02618 R23 2.02122 -0.00636 -0.01648 0.00000 -0.01605 2.00517 R24 2.02601 -0.00025 -0.00057 0.00000 -0.00057 2.02544 A1 2.06398 0.00100 0.01405 0.00000 0.01388 2.07787 A2 2.06409 0.00122 0.01454 0.00000 0.01441 2.07850 A3 2.15482 -0.00234 -0.02918 0.00000 -0.03075 2.12407 A4 2.11365 0.00167 -0.00081 0.00000 -0.00223 2.11142 A5 2.11895 -0.00065 -0.00075 0.00000 -0.00154 2.11741 A6 2.05005 -0.00128 0.00048 0.00000 -0.00032 2.04973 A7 2.10332 0.00059 -0.02135 0.00000 -0.02322 2.08010 A8 2.12330 -0.00014 0.00845 0.00000 0.00798 2.13128 A9 2.05608 -0.00064 0.01192 0.00000 0.01145 2.06753 A10 2.06363 0.00120 0.01335 0.00000 0.01334 2.07698 A11 2.06383 0.00120 0.01403 0.00000 0.01410 2.07793 A12 2.15543 -0.00251 -0.02795 0.00000 -0.02964 2.12580 A13 2.11285 0.00149 -0.00241 0.00000 -0.00385 2.10900 A14 2.11924 -0.00053 -0.00015 0.00000 -0.00040 2.11884 A15 2.05077 -0.00112 0.00193 0.00000 0.00168 2.05245 A16 2.10306 0.00048 -0.02188 0.00000 -0.02372 2.07933 A17 2.12349 -0.00012 0.00882 0.00000 0.00810 2.13158 A18 2.05614 -0.00058 0.01204 0.00000 0.01131 2.06744 D1 -3.11832 0.00388 0.04498 0.00000 0.04416 -3.07416 D2 -0.01293 -0.00469 -0.02585 0.00000 -0.02547 -0.03840 D3 0.04982 0.00934 0.09957 0.00000 0.09807 0.14789 D4 -3.12797 0.00077 0.02874 0.00000 0.02843 -3.09954 D5 -3.14071 -0.00224 0.00323 0.00000 0.00313 -3.13758 D6 0.03521 0.00474 0.07006 0.00000 0.06971 0.10492 D7 -0.02566 -0.00770 -0.05137 0.00000 -0.05080 -0.07646 D8 -3.13293 -0.00072 0.01547 0.00000 0.01578 -3.11715 D9 3.12140 -0.00328 -0.04194 0.00000 -0.04065 3.08075 D10 0.00770 0.00392 0.01541 0.00000 0.01510 0.02280 D11 -0.04633 -0.00863 -0.09273 0.00000 -0.09084 -0.13717 D12 3.12315 -0.00143 -0.03538 0.00000 -0.03509 3.08806 D13 3.13852 0.00248 -0.00468 0.00000 -0.00402 3.13450 D14 -0.03804 -0.00524 -0.07645 0.00000 -0.07613 -0.11417 D15 0.02308 0.00783 0.04611 0.00000 0.04620 0.06928 D16 3.12970 0.00011 -0.02565 0.00000 -0.02590 3.10379 Item Value Threshold Converged? Maximum Force 0.022672 0.000450 NO RMS Force 0.007042 0.000300 NO Maximum Displacement 0.204517 0.001800 NO RMS Displacement 0.095530 0.001200 NO Predicted change in Energy=-2.238882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286172 0.814432 -0.428470 2 1 0 0.277232 -0.210970 -0.755587 3 6 0 -0.900411 1.473064 -0.278996 4 1 0 -0.925133 2.497919 -0.017981 5 6 0 1.473974 1.390998 -0.086391 6 1 0 1.484010 2.401002 0.239916 7 1 0 -1.833527 1.000448 -0.513955 8 1 0 2.411047 0.888491 -0.221391 9 6 0 -0.000116 1.958488 2.261099 10 1 0 -0.006430 2.980812 2.597578 11 6 0 1.191567 1.316803 2.123193 12 1 0 1.229170 0.295666 1.847314 13 6 0 -1.183558 1.369250 1.900236 14 1 0 -1.177947 0.363480 1.562137 15 1 0 2.117819 1.801232 2.361981 16 1 0 -2.128247 1.856452 2.038023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.365326 2.109491 0.000000 4 H 2.114212 3.054149 1.057861 0.000000 5 C 1.363936 2.108630 2.383597 2.643042 0.000000 6 H 2.097321 3.044624 2.610708 2.424845 1.061454 7 H 2.129562 2.445654 1.072044 1.820327 3.357812 8 H 2.136226 2.459136 3.363153 3.709681 1.071842 9 C 2.936768 3.726106 2.738293 2.518104 2.829434 10 H 3.733067 4.638066 3.368558 2.813956 3.452940 11 C 2.753743 3.384889 3.189247 3.234205 2.228793 12 H 2.517450 2.817438 3.231496 3.601425 2.235821 13 C 2.809057 3.418245 2.200000 2.240587 3.318077 14 H 2.511875 2.796316 2.167480 2.667680 3.287266 15 H 3.480707 4.141974 4.023949 3.925449 2.564635 16 H 3.605386 4.226680 2.650122 2.467005 4.207823 6 7 8 9 10 6 H 0.000000 7 H 3.679119 0.000000 8 H 1.833001 4.256118 0.000000 9 C 2.546297 3.461236 3.622342 0.000000 10 H 2.848888 4.116037 4.262464 1.076292 0.000000 11 C 2.192656 4.025645 2.677247 1.360473 2.104559 12 H 2.661035 3.930956 2.455161 2.108871 3.049527 13 C 3.307127 2.527210 4.201621 1.370386 2.114012 14 H 3.603578 2.268407 4.041965 2.102352 3.048773 15 H 2.294471 4.952312 2.755520 2.126160 2.441178 16 H 4.071624 2.707802 5.162082 2.142222 2.465643 11 12 13 14 15 11 C 0.000000 12 H 1.058415 0.000000 13 C 2.386144 2.641333 0.000000 14 H 2.614996 2.424899 1.061092 0.000000 15 H 1.072210 1.822446 3.361385 3.683606 0.000000 16 H 3.364468 3.707380 1.071815 1.832622 4.258765 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 -1.419214 -0.264588 -0.261540 2 1 0 -1.946608 -0.392780 -1.191034 3 6 0 -0.796588 -1.341375 0.301472 4 1 0 -0.321374 -1.264414 1.243447 5 6 0 -1.312844 0.985476 0.273573 6 1 0 -0.789894 1.114098 1.188266 7 1 0 -0.852955 -2.314198 -0.145424 8 1 0 -1.816502 1.831413 -0.150176 9 6 0 1.422574 0.262303 0.259258 10 1 0 1.962384 0.378499 1.183114 11 6 0 0.812999 1.347721 -0.289534 12 1 0 0.321055 1.278917 -1.224146 13 6 0 1.294657 -0.989298 -0.283966 14 1 0 0.757165 -1.106217 -1.191352 15 1 0 0.877488 2.315366 0.167782 16 1 0 1.799735 -1.842111 0.123948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7529739 3.7001535 2.3595792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6619894178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.580034712 A.U. after 15 cycles Convg = 0.3753D-08 -V/T = 2.0005 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 0.005651553 -0.001282788 -0.026885624 2 1 -0.000202837 -0.000061320 0.000917714 3 6 -0.018255679 0.000980608 0.021929905 4 1 -0.000894890 0.013081400 -0.020599526 5 6 -0.001009796 0.003211547 0.019521881 6 1 0.007795659 0.011873484 -0.022188117 7 1 -0.000317886 0.003258807 -0.006959153 8 1 0.000710763 0.001141913 0.000711341 9 6 -0.003479709 0.000787443 0.027048172 10 1 -0.000189437 0.000186931 -0.001084519 11 6 0.015037507 -0.000431294 -0.016671812 12 1 0.001558545 -0.012344538 0.020107211 13 6 0.001736195 -0.002698059 -0.025995334 14 1 -0.007896412 -0.013376856 0.024556960 15 1 0.000354165 -0.003102111 0.005851189 16 1 -0.000597741 -0.001225165 -0.000260288 ------------------------------------------------------------------- Cartesian Forces: Max 0.027048172 RMS 0.011816260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020960790 RMS 0.007226352 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.01208 0.02141 0.02221 0.02245 0.02248 Eigenvalues --- 0.02255 0.02263 0.02264 0.02345 0.02693 Eigenvalues --- 0.03040 0.03104 0.04045 0.05941 0.11856 Eigenvalues --- 0.13222 0.14641 0.15964 0.15974 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16779 0.19384 Eigenvalues --- 0.20105 0.35945 0.36057 0.36535 0.36535 Eigenvalues --- 0.36671 0.36934 0.36943 0.36945 0.36945 Eigenvalues --- 0.37020 0.42897 0.46903 0.47333 0.50187 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.26939387D-02 EMin= 1.20815418D-02 Quartic linear search produced a step of 0.67973. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.06412175 RMS(Int)= 0.02917532 Iteration 2 RMS(Cart)= 0.04276648 RMS(Int)= 0.00179614 Iteration 3 RMS(Cart)= 0.00118745 RMS(Int)= 0.00164536 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00164536 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164536 Iteration 1 RMS(Cart)= 0.00053605 RMS(Int)= 0.00011476 Iteration 2 RMS(Cart)= 0.00009625 RMS(Int)= 0.00012295 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00012604 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.00012665 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00012676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 -0.00022 0.00067 -0.00032 0.00036 2.03437 R2 2.58009 0.01533 -0.01991 0.01862 -0.00177 2.57832 R3 2.57746 0.00779 -0.02140 0.00718 -0.01494 2.56252 R4 4.75729 0.01258 0.01437 0.21111 0.22733 4.98462 R5 4.74676 0.00027 0.13521 0.01222 0.14896 4.89572 R6 1.99907 0.00498 -0.01381 0.00810 -0.00588 1.99319 R7 2.02587 0.00037 -0.00020 0.00073 0.00052 2.02639 R8 4.15740 -0.02096 0.00000 0.00000 0.00000 4.15740 R9 4.09594 0.01929 0.14868 0.20710 0.35446 4.45041 R10 4.75853 0.01198 0.00904 0.21169 0.22195 4.98048 R11 4.23410 0.00993 0.18896 0.08830 0.27741 4.51150 R12 2.00586 0.00098 -0.01062 -0.00029 -0.01077 1.99509 R13 2.02549 0.00000 -0.00037 -0.00008 -0.00044 2.02505 R14 4.21181 -0.01729 0.00000 0.00000 0.00000 4.21181 R15 4.22509 0.01025 0.18176 0.08677 0.26828 4.49337 R16 4.81180 0.00047 0.12592 0.00428 0.13171 4.94352 R17 4.14352 0.01735 0.13422 0.19022 0.32374 4.46726 R18 2.03390 -0.00016 0.00062 -0.00021 0.00041 2.03431 R19 2.57092 0.01281 -0.02416 0.01455 -0.01043 2.56049 R20 2.58965 0.00794 -0.01582 0.00774 -0.00870 2.58095 R21 2.00012 0.00453 -0.01332 0.00745 -0.00593 1.99418 R22 2.02618 0.00021 -0.00006 0.00043 0.00037 2.02655 R23 2.00517 0.00071 -0.01091 -0.00085 -0.01137 1.99380 R24 2.02544 -0.00006 -0.00039 -0.00020 -0.00059 2.02485 A1 2.07787 -0.00153 0.00944 -0.00199 0.00730 2.08516 A2 2.07850 -0.00075 0.00979 0.00133 0.01100 2.08949 A3 2.12407 0.00213 -0.02090 -0.00046 -0.02313 2.10094 A4 2.11142 -0.00422 -0.00152 -0.02556 -0.03173 2.07969 A5 2.11741 0.00278 -0.00105 0.01202 0.00711 2.12452 A6 2.04973 0.00066 -0.00021 0.00323 -0.00098 2.04875 A7 2.08010 0.00444 -0.01578 0.01242 -0.00664 2.07346 A8 2.13128 -0.00095 0.00542 -0.00311 0.00026 2.13154 A9 2.06753 -0.00404 0.00778 -0.01582 -0.01013 2.05739 A10 2.07698 -0.00054 0.00907 0.00180 0.01086 2.08784 A11 2.07793 -0.00061 0.00958 0.00122 0.01088 2.08881 A12 2.12580 0.00099 -0.02015 -0.00446 -0.02677 2.09902 A13 2.10900 -0.00389 -0.00262 -0.02261 -0.02896 2.08003 A14 2.11884 0.00298 -0.00027 0.01313 0.01050 2.12934 A15 2.05245 0.00044 0.00114 0.00262 0.00135 2.05380 A16 2.07933 0.00436 -0.01612 0.00974 -0.01027 2.06907 A17 2.13158 -0.00115 0.00550 -0.00302 -0.00006 2.13152 A18 2.06744 -0.00391 0.00769 -0.01436 -0.00929 2.05816 D1 -3.07416 0.00116 0.03002 0.01052 0.03946 -3.03470 D2 -0.03840 -0.00772 -0.01731 -0.10685 -0.12323 -0.16163 D3 0.14789 0.00337 0.06666 0.02682 0.09144 0.23933 D4 -3.09954 -0.00551 0.01933 -0.09054 -0.07125 3.11240 D5 -3.13758 -0.00584 0.00213 -0.07804 -0.07546 3.07015 D6 0.10492 0.00082 0.04738 -0.00076 0.04601 0.15094 D7 -0.07646 -0.00809 -0.03453 -0.09450 -0.12774 -0.20421 D8 -3.11715 -0.00143 0.01073 -0.01722 -0.00627 -3.12342 D9 3.08075 0.00025 -0.02763 -0.00269 -0.02918 3.05158 D10 0.02280 0.00691 0.01026 0.09614 0.10581 0.12860 D11 -0.13717 -0.00229 -0.06175 -0.02476 -0.08460 -0.22177 D12 3.08806 0.00437 -0.02385 0.07407 0.05038 3.13844 D13 3.13450 0.00666 -0.00274 0.07825 0.07543 -3.07325 D14 -0.11417 -0.00136 -0.05175 -0.00710 -0.05822 -0.17238 D15 0.06928 0.00920 0.03140 0.10031 0.13089 0.20017 D16 3.10379 0.00118 -0.01761 0.01495 -0.00276 3.10104 Item Value Threshold Converged? Maximum Force 0.018137 0.000450 NO RMS Force 0.006182 0.000300 NO Maximum Displacement 0.262598 0.001800 NO RMS Displacement 0.097930 0.001200 NO Predicted change in Energy=-2.523498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260292 0.841423 -0.416734 2 1 0 0.247974 -0.204053 -0.673193 3 6 0 -0.919109 1.516093 -0.292683 4 1 0 -0.900580 2.559247 -0.137808 5 6 0 1.429490 1.435156 -0.071380 6 1 0 1.436882 2.474511 0.113837 7 1 0 -1.853138 1.077218 -0.583971 8 1 0 2.373101 0.937483 -0.172685 9 6 0 0.025568 1.934114 2.249161 10 1 0 0.017629 2.979778 2.504891 11 6 0 1.207242 1.280039 2.140873 12 1 0 1.205080 0.238517 1.971066 13 6 0 -1.138172 1.317533 1.887359 14 1 0 -1.121874 0.279158 1.701097 15 1 0 2.137546 1.738209 2.414121 16 1 0 -2.092310 1.793143 1.994754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076542 0.000000 3 C 1.364389 2.113238 0.000000 4 H 2.091971 3.040006 1.054750 0.000000 5 C 1.356028 2.108355 2.360390 2.587898 0.000000 6 H 2.081549 3.034407 2.575756 2.352495 1.055756 7 H 2.133109 2.462577 1.072320 1.817371 3.341633 8 H 2.129025 2.463692 3.344823 3.653536 1.071608 9 C 2.890686 3.627860 2.743743 2.635557 2.757691 10 H 3.628683 4.504448 3.293367 2.829101 3.319092 11 C 2.762328 3.322904 3.240260 3.357331 2.228793 12 H 2.637747 2.846757 3.356924 3.777161 2.377790 13 C 2.737011 3.285278 2.200000 2.387385 3.231621 14 H 2.590702 2.783385 2.355055 2.937575 3.314734 15 H 3.513125 4.107843 4.088920 4.051748 2.602095 16 H 3.500826 4.072304 2.585638 2.560264 4.098796 6 7 8 9 10 6 H 0.000000 7 H 3.641922 0.000000 8 H 1.822377 4.248503 0.000000 9 C 2.615997 3.505772 3.517033 0.000000 10 H 2.826076 4.081736 4.109578 1.076510 0.000000 11 C 2.363974 4.102662 2.613260 1.354951 2.106371 12 H 2.915939 4.072386 2.539389 2.084139 3.034719 13 C 3.333899 2.583873 4.088674 1.365783 2.116667 14 H 3.726420 2.528474 4.019864 2.087073 3.039391 15 H 2.514831 5.034980 2.718127 2.127450 2.458410 16 H 4.056760 2.686926 5.036848 2.137756 2.473900 11 12 13 14 15 11 C 0.000000 12 H 1.055276 0.000000 13 C 2.359373 2.581107 0.000000 14 H 2.572926 2.342915 1.055074 0.000000 15 H 1.072404 1.820678 3.344365 3.641573 0.000000 16 H 3.342404 3.645574 1.071503 1.822122 4.250949 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 -1.411007 0.022414 -0.307941 2 1 0 -1.841348 0.019086 -1.294722 3 6 0 -1.084380 -1.161728 0.285927 4 1 0 -0.754690 -1.160431 1.287825 5 6 0 -1.058174 1.198446 0.267620 6 1 0 -0.698490 1.191231 1.260190 7 1 0 -1.375289 -2.103484 -0.136374 8 1 0 -1.314295 2.144480 -0.165699 9 6 0 1.412819 -0.025235 0.308337 10 1 0 1.844006 -0.042153 1.294575 11 6 0 1.105039 1.161869 -0.267813 12 1 0 0.759725 1.175613 -1.264897 13 6 0 1.039500 -1.196517 -0.286719 14 1 0 0.677170 -1.165815 -1.277150 15 1 0 1.381819 2.097892 0.176376 16 1 0 1.298611 -2.151912 0.123405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7452366 3.7378992 2.4083711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2077081799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600997982 A.U. after 15 cycles Convg = 0.2508D-08 -V/T = 2.0004 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 0.003047027 -0.008917180 -0.025453714 2 1 -0.000019360 0.000625023 0.000441414 3 6 -0.018330638 -0.006100569 0.024732671 4 1 -0.002620294 0.014457068 -0.010843840 5 6 0.011323010 -0.004778712 0.020082079 6 1 0.006870770 0.013437077 -0.010818361 7 1 -0.000353958 0.001431197 -0.002194832 8 1 0.001180948 0.001259810 -0.001241139 9 6 -0.004228888 0.008939536 0.025324742 10 1 -0.000371136 -0.000667999 -0.000435787 11 6 0.017640991 0.004379721 -0.017845646 12 1 0.003543710 -0.013744774 0.010986894 13 6 -0.010073657 0.007434506 -0.029128470 14 1 -0.006793146 -0.014643782 0.012079541 15 1 0.000314178 -0.001680775 0.002123356 16 1 -0.001129556 -0.001430148 0.002191092 ------------------------------------------------------------------- Cartesian Forces: Max 0.029128470 RMS 0.011277333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019330098 RMS 0.006901509 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.10D-02 DEPred=-2.52D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 7.92D-01 DXNew= 8.4853D-01 2.3753D+00 Trust test= 8.31D-01 RLast= 7.92D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.02152 0.02254 0.02255 0.02270 Eigenvalues --- 0.02307 0.02335 0.02348 0.02444 0.02978 Eigenvalues --- 0.03065 0.03813 0.04056 0.07370 0.12886 Eigenvalues --- 0.13601 0.15255 0.15893 0.15925 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.17530 0.19781 Eigenvalues --- 0.19999 0.35038 0.35617 0.35965 0.36535 Eigenvalues --- 0.36536 0.36943 0.36943 0.36945 0.36946 Eigenvalues --- 0.37941 0.43555 0.46896 0.47778 0.51220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46064838D-02 EMin= 1.35281856D-02 Quartic linear search produced a step of 0.56942. Iteration 1 RMS(Cart)= 0.05925982 RMS(Int)= 0.02162947 Iteration 2 RMS(Cart)= 0.02900845 RMS(Int)= 0.00345614 Iteration 3 RMS(Cart)= 0.00029161 RMS(Int)= 0.00344722 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00344722 Iteration 1 RMS(Cart)= 0.00049421 RMS(Int)= 0.00010743 Iteration 2 RMS(Cart)= 0.00009142 RMS(Int)= 0.00011525 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00011827 Iteration 4 RMS(Cart)= 0.00000313 RMS(Int)= 0.00011887 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00011899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03437 -0.00071 0.00020 -0.00235 -0.00214 2.03223 R2 2.57832 0.01899 -0.00101 0.04328 0.04163 2.61995 R3 2.56252 0.01796 -0.00851 0.04520 0.03609 2.59861 R4 4.98462 0.00736 0.12945 0.09075 0.22170 5.20632 R5 4.89572 0.00706 0.08482 0.24467 0.33102 5.22674 R6 1.99319 0.01084 -0.00335 0.03317 0.02974 2.02293 R7 2.02639 0.00032 0.00030 0.00090 0.00120 2.02759 R8 4.15740 -0.01855 0.00000 0.00000 0.00000 4.15740 R9 4.45041 0.00392 0.20184 0.01291 0.21415 4.66456 R10 4.98048 0.00641 0.12639 0.10053 0.22827 5.20875 R11 4.51150 0.00310 0.15796 0.05705 0.21462 4.72612 R12 1.99509 0.00938 -0.00613 0.03207 0.02589 2.02098 R13 2.02505 0.00057 -0.00025 0.00199 0.00174 2.02679 R14 4.21181 -0.01364 0.00000 0.00000 0.00000 4.21181 R15 4.49337 0.00375 0.15277 0.06250 0.21462 4.70799 R16 4.94352 0.00742 0.07500 0.23521 0.31161 5.25513 R17 4.46726 0.00438 0.18435 0.01429 0.19824 4.66550 R18 2.03431 -0.00075 0.00023 -0.00252 -0.00229 2.03202 R19 2.56049 0.01933 -0.00594 0.04655 0.03990 2.60039 R20 2.58095 0.01762 -0.00495 0.04334 0.03775 2.61871 R21 1.99418 0.00986 -0.00338 0.03079 0.02742 2.02161 R22 2.02655 0.00010 0.00021 0.00021 0.00042 2.02697 R23 1.99380 0.01031 -0.00648 0.03453 0.02808 2.02188 R24 2.02485 0.00059 -0.00034 0.00209 0.00175 2.02660 A1 2.08516 -0.00208 0.00416 -0.01268 -0.00921 2.07595 A2 2.08949 -0.00209 0.00626 -0.01296 -0.00740 2.08209 A3 2.10094 0.00402 -0.01317 0.01956 0.00423 2.10517 A4 2.07969 0.00015 -0.01807 0.00383 -0.02171 2.05798 A5 2.12452 0.00013 0.00405 -0.00828 -0.01088 2.11364 A6 2.04875 -0.00146 -0.00056 -0.01807 -0.02602 2.02273 A7 2.07346 0.00143 -0.00378 0.00118 -0.00877 2.06469 A8 2.13154 0.00012 0.00015 -0.00436 -0.00940 2.12213 A9 2.05739 -0.00221 -0.00577 -0.01836 -0.02977 2.02762 A10 2.08784 -0.00193 0.00619 -0.01164 -0.00598 2.08187 A11 2.08881 -0.00258 0.00620 -0.01719 -0.01150 2.07732 A12 2.09902 0.00437 -0.01524 0.02372 0.00627 2.10530 A13 2.08003 0.00077 -0.01649 0.01114 -0.01236 2.06767 A14 2.12934 0.00030 0.00598 -0.00962 -0.00962 2.11972 A15 2.05380 -0.00181 0.00077 -0.02285 -0.02857 2.02524 A16 2.06907 0.00138 -0.00585 -0.00391 -0.01909 2.04998 A17 2.13152 -0.00045 -0.00003 -0.00918 -0.01743 2.11409 A18 2.05816 -0.00222 -0.00529 -0.01932 -0.03381 2.02435 D1 -3.03470 0.00266 0.02247 0.07170 0.09243 -2.94227 D2 -0.16163 -0.00272 -0.07017 -0.02906 -0.09736 -0.25899 D3 0.23933 0.00410 0.05207 0.12555 0.17489 0.41422 D4 3.11240 -0.00128 -0.04057 0.02480 -0.01490 3.09750 D5 3.07015 -0.00180 -0.04297 -0.03722 -0.07883 2.99132 D6 0.15094 0.00199 0.02620 0.07868 0.10353 0.25447 D7 -0.20421 -0.00324 -0.07274 -0.09118 -0.16171 -0.36592 D8 -3.12342 0.00054 -0.00357 0.02472 0.02065 -3.10277 D9 3.05158 -0.00151 -0.01661 -0.08374 -0.09886 2.95271 D10 0.12860 0.00271 0.06025 0.03402 0.09282 0.22143 D11 -0.22177 -0.00292 -0.04817 -0.12975 -0.17571 -0.39748 D12 3.13844 0.00130 0.02869 -0.01199 0.01598 -3.12876 D13 -3.07325 0.00380 0.04295 0.05947 0.10032 -2.97294 D14 -0.17238 -0.00274 -0.03315 -0.10016 -0.13106 -0.30344 D15 0.20017 0.00516 0.07453 0.10509 0.17655 0.37671 D16 3.10104 -0.00138 -0.00157 -0.05454 -0.05483 3.04621 Item Value Threshold Converged? Maximum Force 0.018314 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.210155 0.001800 NO RMS Displacement 0.070321 0.001200 NO Predicted change in Energy=-1.347047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282521 0.855441 -0.451255 2 1 0 0.265864 -0.194471 -0.683441 3 6 0 -0.920033 1.524550 -0.282987 4 1 0 -0.896596 2.593856 -0.238484 5 6 0 1.469178 1.444203 -0.082246 6 1 0 1.499844 2.509317 0.009004 7 1 0 -1.846334 1.089163 -0.604905 8 1 0 2.411096 0.955374 -0.237676 9 6 0 0.003891 1.920331 2.278055 10 1 0 -0.000554 2.968586 2.517652 11 6 0 1.206888 1.270185 2.124208 12 1 0 1.205001 0.202252 2.061268 13 6 0 -1.180693 1.314066 1.891352 14 1 0 -1.185883 0.247071 1.812307 15 1 0 2.130423 1.722210 2.429628 16 1 0 -2.128992 1.775433 2.086227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075408 0.000000 3 C 1.386419 2.126440 0.000000 4 H 2.111322 3.053534 1.070489 0.000000 5 C 1.375123 2.120060 2.398975 2.634958 0.000000 6 H 2.104524 3.051665 2.628846 2.410669 1.069455 7 H 2.147152 2.472906 1.072953 1.816692 3.375182 8 H 2.141595 2.474443 3.379709 3.691267 1.072530 9 C 2.942917 3.648490 2.751221 2.756354 2.818650 10 H 3.655124 4.508094 3.282418 2.922260 3.353107 11 C 2.767576 3.303579 3.222279 3.429149 2.228793 12 H 2.755067 2.927933 3.429252 3.927510 2.491362 13 C 2.799847 3.316289 2.200000 2.500955 3.306636 14 H 2.765870 2.920836 2.468377 3.129989 3.474451 15 H 3.530654 4.103833 4.086885 4.128128 2.612287 16 H 3.619475 4.157754 2.671648 2.755521 4.214121 6 7 8 9 10 6 H 0.000000 7 H 3.686548 0.000000 8 H 1.818232 4.275332 0.000000 9 C 2.780895 3.525001 3.613126 0.000000 10 H 2.958959 4.085279 4.178626 1.075298 0.000000 11 C 2.468878 4.099146 2.669779 1.376067 2.120679 12 H 3.101817 4.147979 2.703147 2.107476 3.051926 13 C 3.486709 2.593253 4.190748 1.385761 2.126597 14 H 3.947505 2.643526 4.200283 2.105299 3.051092 15 H 2.622325 5.042196 2.789503 2.141113 2.470276 16 H 4.245220 2.791604 5.165793 2.146388 2.477901 11 12 13 14 15 11 C 0.000000 12 H 1.069788 0.000000 13 C 2.399310 2.637525 0.000000 14 H 2.620953 2.404228 1.069932 0.000000 15 H 1.072626 1.817242 3.379321 3.681713 0.000000 16 H 3.374139 3.686601 1.072430 1.816695 4.273567 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 -1.425267 -0.177701 -0.319144 2 1 0 -1.804782 -0.246587 -1.322999 3 6 0 -0.889123 -1.310014 0.274636 4 1 0 -0.688746 -1.277562 1.325703 5 6 0 -1.249337 1.061636 0.250115 6 1 0 -1.006263 1.111843 1.290369 7 1 0 -1.055352 -2.285215 -0.140791 8 1 0 -1.686643 1.943101 -0.176622 9 6 0 1.425725 0.176160 0.319129 10 1 0 1.816897 0.226205 1.319502 11 6 0 0.906243 1.312200 -0.258029 12 1 0 0.683457 1.296496 -1.304244 13 6 0 1.229638 -1.065206 -0.264732 14 1 0 0.992249 -1.087817 -1.307752 15 1 0 1.059761 2.280917 0.176188 16 1 0 1.702153 -1.943827 0.128794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6225110 3.6383834 2.3422066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1389104635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.612189239 A.U. after 14 cycles Convg = 0.6667D-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 -0.000697658 0.001997519 -0.005796030 2 1 0.000263614 0.000020054 -0.000007189 3 6 -0.002667058 -0.001776024 0.016888703 4 1 -0.002988048 0.001719480 -0.002657637 5 6 -0.006823162 0.000178199 0.010056302 6 1 0.003680979 0.002213358 -0.003528150 7 1 0.000046113 -0.000364582 -0.000717977 8 1 0.000201794 -0.001341191 0.002574457 9 6 0.002243834 -0.002183737 0.006497611 10 1 0.000026820 0.000101724 -0.000147710 11 6 0.000186513 0.001345560 -0.008426399 12 1 0.002762853 -0.001778158 0.002697296 13 6 0.008430434 -0.000038730 -0.017710459 14 1 -0.004184607 -0.002414900 0.003625454 15 1 0.000142820 0.000564065 0.000405669 16 1 -0.000625240 0.001757363 -0.003753941 ------------------------------------------------------------------- Cartesian Forces: Max 0.017710459 RMS 0.004836032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016876410 RMS 0.003724901 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-02 DEPred=-1.35D-02 R= 8.31D-01 SS= 1.41D+00 RLast= 8.39D-01 DXNew= 1.4270D+00 2.5157D+00 Trust test= 8.31D-01 RLast= 8.39D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01379 0.02161 0.02267 0.02289 0.02340 Eigenvalues --- 0.02393 0.02603 0.02709 0.03074 0.03205 Eigenvalues --- 0.03277 0.03979 0.04079 0.07934 0.13369 Eigenvalues --- 0.13432 0.15604 0.15724 0.15874 0.15992 Eigenvalues --- 0.16000 0.16000 0.16035 0.17550 0.19940 Eigenvalues --- 0.20081 0.34175 0.35003 0.35438 0.36535 Eigenvalues --- 0.36536 0.36941 0.36943 0.36945 0.36946 Eigenvalues --- 0.37747 0.44056 0.47089 0.47835 0.49633 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.62152261D-03 EMin= 1.37862075D-02 Quartic linear search produced a step of 0.15267. Iteration 1 RMS(Cart)= 0.06575744 RMS(Int)= 0.00280140 Iteration 2 RMS(Cart)= 0.00373789 RMS(Int)= 0.00108921 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00108918 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108918 Iteration 1 RMS(Cart)= 0.00021691 RMS(Int)= 0.00004674 Iteration 2 RMS(Cart)= 0.00004027 RMS(Int)= 0.00005017 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00005152 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00005180 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 -0.00002 -0.00033 -0.00035 -0.00067 2.03155 R2 2.61995 0.00190 0.00636 0.00094 0.00758 2.62754 R3 2.59861 -0.00045 0.00551 0.00031 0.00613 2.60474 R4 5.20632 0.00513 0.03385 0.16369 0.19689 5.40321 R5 5.22674 -0.00372 0.05054 0.06606 0.11604 5.34278 R6 2.02293 0.00127 0.00454 0.00471 0.00829 2.03122 R7 2.02759 0.00032 0.00018 0.00091 0.00109 2.02868 R8 4.15740 -0.01688 0.00000 0.00000 0.00000 4.15740 R9 4.66456 0.00452 0.03269 0.09206 0.12279 4.78734 R10 5.20875 0.00425 0.03485 0.17160 0.20564 5.41440 R11 4.72612 -0.00120 0.03277 0.01571 0.05081 4.77693 R12 2.02098 0.00036 0.00395 0.00521 0.01013 2.03110 R13 2.02679 0.00042 0.00027 0.00164 0.00191 2.02870 R14 4.21181 -0.01047 0.00000 0.00000 0.00000 4.21181 R15 4.70799 0.00018 0.03277 0.02923 0.06430 4.77229 R16 5.25513 -0.00301 0.04757 0.04389 0.09098 5.34611 R17 4.66550 0.00492 0.03027 0.09362 0.12210 4.78760 R18 2.03202 0.00007 -0.00035 -0.00018 -0.00053 2.03149 R19 2.60039 -0.00036 0.00609 -0.00222 0.00405 2.60444 R20 2.61871 0.00088 0.00576 0.00319 0.00933 2.62804 R21 2.02161 0.00060 0.00419 0.00388 0.00712 2.02873 R22 2.02697 0.00048 0.00006 0.00131 0.00137 2.02834 R23 2.02188 0.00071 0.00429 0.00574 0.01115 2.03303 R24 2.02660 0.00063 0.00027 0.00231 0.00258 2.02918 A1 2.07595 -0.00256 -0.00141 -0.01256 -0.01553 2.06043 A2 2.08209 -0.00242 -0.00113 -0.01212 -0.01436 2.06773 A3 2.10517 0.00464 0.00065 0.01189 0.01190 2.11706 A4 2.05798 0.00240 -0.00331 0.02485 0.02180 2.07978 A5 2.11364 -0.00174 -0.00166 -0.00991 -0.01256 2.10108 A6 2.02273 -0.00069 -0.00397 -0.00186 -0.00692 2.01581 A7 2.06469 0.00565 -0.00134 0.02992 0.02732 2.09200 A8 2.12213 -0.00239 -0.00144 -0.00773 -0.00987 2.11226 A9 2.02762 -0.00278 -0.00454 -0.00899 -0.01429 2.01333 A10 2.08187 -0.00266 -0.00091 -0.01475 -0.01764 2.06422 A11 2.07732 -0.00155 -0.00176 -0.01015 -0.01339 2.06392 A12 2.10530 0.00375 0.00096 0.00914 0.00892 2.11422 A13 2.06767 0.00227 -0.00189 0.02540 0.02363 2.09130 A14 2.11972 -0.00131 -0.00147 -0.00828 -0.01076 2.10896 A15 2.02524 -0.00030 -0.00436 -0.00092 -0.00638 2.01886 A16 2.04998 0.00625 -0.00291 0.03659 0.03157 2.08155 A17 2.11409 -0.00196 -0.00266 0.00087 -0.00321 2.11088 A18 2.02435 -0.00349 -0.00516 -0.00636 -0.01308 2.01127 D1 -2.94227 -0.00115 0.01411 -0.03438 -0.02160 -2.96387 D2 -0.25899 -0.00135 -0.01486 -0.00277 -0.01749 -0.27648 D3 0.41422 0.00094 0.02670 0.03506 0.06054 0.47475 D4 3.09750 0.00075 -0.00227 0.06667 0.06465 -3.12104 D5 2.99132 -0.00112 -0.01204 -0.00547 -0.01902 2.97229 D6 0.25447 -0.00189 0.01581 -0.04081 -0.02501 0.22946 D7 -0.36592 -0.00323 -0.02469 -0.07519 -0.10162 -0.46753 D8 -3.10277 -0.00400 0.00315 -0.11053 -0.10760 3.07281 D9 2.95271 0.00316 -0.01509 0.05236 0.03865 2.99137 D10 0.22143 0.00140 0.01417 0.00742 0.02141 0.24284 D11 -0.39748 0.00048 -0.02682 -0.03567 -0.06110 -0.45858 D12 -3.12876 -0.00129 0.00244 -0.08061 -0.07834 3.07608 D13 -2.97294 0.00183 0.01531 -0.00638 0.01046 -2.96248 D14 -0.30344 0.00283 -0.02001 0.06491 0.04505 -0.25839 D15 0.37671 0.00464 0.02695 0.08198 0.11071 0.48742 D16 3.04621 0.00564 -0.00837 0.15327 0.14530 -3.09168 Item Value Threshold Converged? Maximum Force 0.007549 0.000450 NO RMS Force 0.002380 0.000300 NO Maximum Displacement 0.244680 0.001800 NO RMS Displacement 0.068226 0.001200 NO Predicted change in Energy=-3.441134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257811 0.891832 -0.469745 2 1 0 0.245953 -0.165516 -0.663685 3 6 0 -0.961024 1.539605 -0.302019 4 1 0 -0.983549 2.613837 -0.272452 5 6 0 1.439190 1.471457 -0.059534 6 1 0 1.521090 2.541991 -0.009773 7 1 0 -1.874222 1.066524 -0.609808 8 1 0 2.370204 0.942115 -0.133683 9 6 0 0.033423 1.883047 2.304551 10 1 0 0.035255 2.941840 2.490601 11 6 0 1.245372 1.245451 2.149284 12 1 0 1.282466 0.173616 2.101169 13 6 0 -1.150171 1.292014 1.875806 14 1 0 -1.220824 0.218971 1.844212 15 1 0 2.161739 1.730439 2.427033 16 1 0 -2.087091 1.810344 1.956748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075052 0.000000 3 C 1.390433 2.120150 0.000000 4 H 2.131948 3.064236 1.074874 0.000000 5 C 1.378367 2.113881 2.413395 2.687012 0.000000 6 H 2.128491 3.063359 2.692782 2.519401 1.074814 7 H 2.143759 2.452747 1.073532 1.816943 3.383116 8 H 2.139548 2.453607 3.388571 3.749876 1.073540 9 C 2.954585 3.612783 2.810887 2.865175 2.781094 10 H 3.607730 4.432785 3.279873 2.963108 3.261327 11 C 2.821282 3.301887 3.311133 3.564460 2.228793 12 H 2.859256 2.972168 3.560125 4.089447 2.525389 13 C 2.764809 3.243851 2.200000 2.527843 3.237674 14 H 2.827278 2.930668 2.533354 3.204988 3.502663 15 H 3.566444 4.100905 4.151601 4.237977 2.602338 16 H 3.497155 4.026634 2.538376 2.613950 4.076137 6 7 8 9 10 6 H 0.000000 7 H 3.750358 0.000000 8 H 1.815475 4.272859 0.000000 9 C 2.829038 3.577612 3.505835 0.000000 10 H 2.935891 4.095785 4.041999 1.075017 0.000000 11 C 2.533488 4.168510 2.563044 1.378208 2.111545 12 H 3.181543 4.255745 2.601601 2.126882 3.061088 13 C 3.500498 2.598725 4.068601 1.390697 2.122531 14 H 4.043733 2.677217 4.162990 2.134057 3.067503 15 H 2.647087 5.094327 2.687411 2.137292 2.448156 16 H 4.173905 2.680633 4.999119 2.150077 2.463663 11 12 13 14 15 11 C 0.000000 12 H 1.073555 0.000000 13 C 2.411553 2.686880 0.000000 14 H 2.688653 2.516852 1.075831 0.000000 15 H 1.073353 1.817418 3.385974 3.750460 0.000000 16 H 3.385481 3.748819 1.073795 1.815365 4.275524 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 1.429881 -0.181304 -0.316643 2 1 0 1.751055 -0.221826 -1.341797 3 6 0 1.231946 1.069418 0.257655 4 1 0 1.073083 1.139488 1.318413 5 6 0 0.907035 -1.322002 0.253740 6 1 0 0.724561 -1.355683 1.312416 7 1 0 1.629916 1.950397 -0.209215 8 1 0 1.008893 -2.277059 -0.225821 9 6 0 -1.433477 0.178841 0.316644 10 1 0 -1.746614 0.229172 1.343811 11 6 0 -1.248868 -1.064146 -0.249361 12 1 0 -1.072463 -1.149280 -1.304896 13 6 0 -0.890778 1.320634 -0.262859 14 1 0 -0.726452 1.343586 -1.325819 15 1 0 -1.618611 -1.948780 0.233133 16 1 0 -0.997808 2.281338 0.204716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610299 3.6400862 2.3293843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4541983809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613749764 A.U. after 14 cycles Convg = 0.3002D-08 -V/T = 2.0024 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 0.000748482 0.004161634 0.002920790 2 1 0.000260936 -0.000268838 -0.001354624 3 6 0.004797225 -0.003679015 0.017821517 4 1 -0.000772800 -0.001312677 -0.000734865 5 6 -0.001233085 -0.002285400 0.008114259 6 1 0.000175556 -0.001694088 -0.000235667 7 1 -0.000068815 -0.000036202 -0.000480451 8 1 -0.000080908 0.000064802 -0.003233595 9 6 -0.001835758 -0.003890355 -0.004359070 10 1 -0.000402850 0.000219093 0.001657650 11 6 -0.003719411 0.002711788 -0.010229002 12 1 0.000514885 0.000742420 0.000860530 13 6 0.001906029 0.003409748 -0.016700004 14 1 -0.000513825 0.002113183 0.000459108 15 1 -0.000102065 -0.000088715 0.001224582 16 1 0.000326403 -0.000167377 0.004268840 ------------------------------------------------------------------- Cartesian Forces: Max 0.017821517 RMS 0.004468531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010035514 RMS 0.002695417 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.56D-03 DEPred=-3.44D-03 R= 4.53D-01 Trust test= 4.53D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01475 0.02171 0.02274 0.02357 0.02374 Eigenvalues --- 0.02419 0.02573 0.02692 0.03051 0.03185 Eigenvalues --- 0.03496 0.04062 0.04521 0.10185 0.12639 Eigenvalues --- 0.13353 0.15439 0.15466 0.15912 0.15990 Eigenvalues --- 0.16000 0.16001 0.16047 0.18819 0.20094 Eigenvalues --- 0.20612 0.33769 0.34282 0.35426 0.36535 Eigenvalues --- 0.36540 0.36931 0.36943 0.36945 0.36947 Eigenvalues --- 0.37878 0.44188 0.47250 0.47762 0.49799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.96496270D-04 EMin= 1.47494589D-02 Quartic linear search produced a step of -0.31909. Iteration 1 RMS(Cart)= 0.03512831 RMS(Int)= 0.00086426 Iteration 2 RMS(Cart)= 0.00073703 RMS(Int)= 0.00039580 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00039580 Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03155 0.00051 0.00021 0.00087 0.00109 2.03264 R2 2.62754 -0.00344 -0.00242 -0.00539 -0.00778 2.61976 R3 2.60474 -0.00275 -0.00196 -0.00563 -0.00758 2.59716 R4 5.40321 -0.00409 -0.06282 0.05000 -0.01289 5.39032 R5 5.34278 0.00187 -0.03703 0.07277 0.03561 5.37839 R6 2.03122 -0.00031 -0.00264 -0.00010 -0.00233 2.02889 R7 2.02868 0.00021 -0.00035 0.00093 0.00058 2.02926 R8 4.15740 -0.01004 0.00000 0.00000 0.00000 4.15740 R9 4.78734 -0.00353 -0.03918 0.01065 -0.02760 4.75974 R10 5.41440 -0.00514 -0.06562 0.05956 -0.00602 5.40838 R11 4.77693 0.00043 -0.01621 0.00475 -0.01233 4.76460 R12 2.03110 -0.00130 -0.00323 -0.00074 -0.00432 2.02679 R13 2.02870 0.00012 -0.00061 0.00093 0.00032 2.02902 R14 4.21181 -0.00472 0.00000 0.00000 0.00000 4.21181 R15 4.77229 0.00102 -0.02052 0.01381 -0.00743 4.76486 R16 5.34611 0.00251 -0.02903 0.05376 0.02465 5.37076 R17 4.78760 -0.00204 -0.03896 0.01798 -0.02022 4.76738 R18 2.03149 0.00050 0.00017 0.00100 0.00117 2.03265 R19 2.60444 -0.00286 -0.00129 -0.00576 -0.00698 2.59745 R20 2.62804 -0.00229 -0.00298 -0.00485 -0.00782 2.62022 R21 2.02873 -0.00033 -0.00227 0.00061 -0.00130 2.02742 R22 2.02834 0.00019 -0.00044 0.00112 0.00068 2.02903 R23 2.03303 -0.00078 -0.00356 -0.00106 -0.00504 2.02799 R24 2.02918 -0.00004 -0.00082 0.00097 0.00015 2.02932 A1 2.06043 -0.00080 0.00495 -0.00510 0.00009 2.06051 A2 2.06773 -0.00222 0.00458 -0.00869 -0.00405 2.06368 A3 2.11706 0.00328 -0.00380 0.01512 0.01146 2.12853 A4 2.07978 0.00234 -0.00696 0.01010 0.00252 2.08230 A5 2.10108 -0.00200 0.00401 -0.01542 -0.01166 2.08942 A6 2.01581 -0.00190 0.00221 -0.01145 -0.00953 2.00629 A7 2.09200 -0.00051 -0.00872 0.00862 -0.00018 2.09182 A8 2.11226 -0.00153 0.00315 -0.01704 -0.01432 2.09794 A9 2.01333 0.00107 0.00456 -0.00807 -0.00398 2.00935 A10 2.06422 -0.00143 0.00563 -0.00579 0.00003 2.06426 A11 2.06392 -0.00257 0.00427 -0.00820 -0.00390 2.06003 A12 2.11422 0.00451 -0.00285 0.01714 0.01455 2.12877 A13 2.09130 0.00208 -0.00754 0.00860 0.00032 2.09162 A14 2.10896 -0.00195 0.00343 -0.01619 -0.01326 2.09571 A15 2.01886 -0.00138 0.00204 -0.01066 -0.00917 2.00968 A16 2.08155 -0.00049 -0.01007 0.01032 0.00019 2.08174 A17 2.11088 -0.00264 0.00102 -0.01890 -0.01839 2.09249 A18 2.01127 0.00100 0.00417 -0.00953 -0.00594 2.00533 D1 -2.96387 0.00462 0.00689 0.04143 0.04886 -2.91501 D2 -0.27648 0.00027 0.00558 -0.00295 0.00267 -0.27381 D3 0.47475 0.00404 -0.01932 0.03797 0.01924 0.49399 D4 -3.12104 -0.00030 -0.02063 -0.00641 -0.02695 3.13519 D5 2.97229 -0.00023 0.00607 -0.04335 -0.03664 2.93565 D6 0.22946 0.00236 0.00798 0.00637 0.01431 0.24376 D7 -0.46753 0.00058 0.03242 -0.03926 -0.00628 -0.47382 D8 3.07281 0.00317 0.03434 0.01046 0.04467 3.11748 D9 2.99137 -0.00386 -0.01233 -0.04270 -0.05553 2.93583 D10 0.24284 0.00011 -0.00683 0.01322 0.00630 0.24914 D11 -0.45858 -0.00248 0.01950 -0.03269 -0.01372 -0.47231 D12 3.07608 0.00149 0.02500 0.02323 0.04811 3.12419 D13 -2.96248 0.00252 -0.00334 0.05213 0.04809 -2.91439 D14 -0.25839 -0.00279 -0.01438 0.00267 -0.01161 -0.27000 D15 0.48742 0.00095 -0.03532 0.04171 0.00571 0.49313 D16 -3.09168 -0.00436 -0.04636 -0.00775 -0.05398 3.13752 Item Value Threshold Converged? Maximum Force 0.004839 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.133626 0.001800 NO RMS Displacement 0.035063 0.001200 NO Predicted change in Energy=-9.678225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268672 0.889166 -0.472671 2 1 0 0.263567 -0.161910 -0.701113 3 6 0 -0.951066 1.524405 -0.297796 4 1 0 -0.986882 2.597278 -0.278709 5 6 0 1.451205 1.461060 -0.068430 6 1 0 1.537643 2.528856 -0.016851 7 1 0 -1.852730 1.046932 -0.632691 8 1 0 2.377876 0.934336 -0.197635 9 6 0 0.025409 1.885501 2.301915 10 1 0 0.023765 2.936189 2.532217 11 6 0 1.236719 1.256236 2.140543 12 1 0 1.280573 0.185048 2.099614 13 6 0 -1.163289 1.308757 1.881300 14 1 0 -1.244831 0.239200 1.848374 15 1 0 2.140482 1.737879 2.463180 16 1 0 -2.091494 1.828636 2.027460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.386316 2.116992 0.000000 4 H 2.128776 3.058622 1.073641 0.000000 5 C 1.374356 2.108269 2.414027 2.698050 0.000000 6 H 2.122885 3.054783 2.698430 2.538991 1.072530 7 H 2.133271 2.438174 1.073841 1.810683 3.377259 8 H 2.127540 2.434245 3.382317 3.754138 1.073710 9 C 2.958072 3.642360 2.800427 2.861989 2.798496 10 H 3.644123 4.484433 3.309441 3.006256 3.313149 11 C 2.810826 3.321622 3.286916 3.549025 2.228794 12 H 2.852433 2.999792 3.538596 4.076350 2.521455 13 C 2.787068 3.296609 2.200000 2.521318 3.264999 14 H 2.846119 2.989320 2.518748 3.186150 3.526427 15 H 3.583742 4.140623 4.150449 4.246990 2.638330 16 H 3.564217 4.117486 2.607671 2.670093 4.132624 6 7 8 9 10 6 H 0.000000 7 H 3.750998 0.000000 8 H 1.811400 4.254407 0.000000 9 C 2.842083 3.583646 3.561821 0.000000 10 H 2.992573 4.136081 4.123269 1.075634 0.000000 11 C 2.522790 4.156842 2.621629 1.374513 2.108769 12 H 3.168429 4.245694 2.653838 2.123182 3.055403 13 C 3.519467 2.619930 4.123349 1.386561 2.116914 14 H 4.057555 2.679114 4.218219 2.128266 3.057896 15 H 2.672006 5.099762 2.789619 2.126342 2.433352 16 H 4.223760 2.782889 5.072089 2.135377 2.440446 11 12 13 14 15 11 C 0.000000 12 H 1.072867 0.000000 13 C 2.414540 2.698674 0.000000 14 H 2.697743 2.538448 1.073166 0.000000 15 H 1.073714 1.811880 3.381956 3.752915 0.000000 16 H 3.378969 3.751989 1.073872 1.809757 4.255315 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 1.445977 -0.052341 -0.305764 2 1 0 1.812592 -0.064606 -1.316909 3 6 0 1.117417 1.172677 0.253925 4 1 0 0.952631 1.239456 1.312741 5 6 0 1.037638 -1.240031 0.252366 6 1 0 0.848443 -1.297389 1.306517 7 1 0 1.460704 2.078689 -0.209140 8 1 0 1.289554 -2.172267 -0.217025 9 6 0 -1.446510 0.047510 0.305581 10 1 0 -1.815302 0.066380 1.315840 11 6 0 -1.132597 -1.169761 -0.250293 12 1 0 -0.945963 -1.243149 -1.304250 13 6 0 -1.021677 1.242224 -0.255425 14 1 0 -0.850417 1.293483 -1.313598 15 1 0 -1.464194 -2.076979 0.218600 16 1 0 -1.289538 2.174728 0.204888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713116 3.6229587 2.3153322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3645923830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614561041 A.U. after 14 cycles Convg = 0.1648D-08 -V/T = 2.0022 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 -0.000245120 -0.000576741 0.000910749 2 1 -0.000102749 -0.000267950 -0.000118045 3 6 -0.000808701 -0.000180645 0.015332352 4 1 -0.000310099 -0.000358378 0.000073248 5 6 0.000931457 0.000456025 0.007019097 6 1 0.000186870 0.000041243 0.000387495 7 1 -0.000709890 -0.000251167 0.001107200 8 1 0.000331235 -0.000202930 0.000490754 9 6 -0.001246663 0.000578876 -0.001104011 10 1 0.000024183 0.000261051 0.000104275 11 6 0.000631444 -0.000794760 -0.006908368 12 1 0.000240504 0.000192342 -0.000318569 13 6 0.000926509 0.000486132 -0.015232632 14 1 -0.000331280 0.000023523 -0.000023348 15 1 0.000731011 0.000286144 -0.001304171 16 1 -0.000248712 0.000307233 -0.000416025 ------------------------------------------------------------------- Cartesian Forces: Max 0.015332352 RMS 0.003470278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014358572 RMS 0.002538307 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -8.11D-04 DEPred=-9.68D-04 R= 8.38D-01 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.4000D+00 4.5787D-01 Trust test= 8.38D-01 RLast= 1.53D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01427 0.02170 0.02271 0.02311 0.02373 Eigenvalues --- 0.02410 0.02667 0.02771 0.03124 0.03282 Eigenvalues --- 0.03488 0.04073 0.07104 0.09614 0.11565 Eigenvalues --- 0.13312 0.15563 0.15587 0.15906 0.15999 Eigenvalues --- 0.16000 0.16020 0.16334 0.18314 0.20003 Eigenvalues --- 0.20283 0.33853 0.34275 0.35497 0.36518 Eigenvalues --- 0.36535 0.36918 0.36943 0.36945 0.36947 Eigenvalues --- 0.38059 0.44063 0.47278 0.47823 0.50605 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.68425908D-04 EMin= 1.42737672D-02 Quartic linear search produced a step of -0.13140. Iteration 1 RMS(Cart)= 0.01633919 RMS(Int)= 0.00014260 Iteration 2 RMS(Cart)= 0.00015987 RMS(Int)= 0.00003307 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003307 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00029 -0.00014 0.00097 0.00082 2.03346 R2 2.61976 0.00198 0.00102 0.00087 0.00187 2.62163 R3 2.59716 0.00228 0.00100 0.00208 0.00305 2.60021 R4 5.39032 -0.00247 0.00169 -0.01572 -0.01398 5.37634 R5 5.37839 -0.00165 -0.00468 0.02943 0.02479 5.40317 R6 2.02889 -0.00017 0.00031 -0.00095 -0.00062 2.02827 R7 2.02926 0.00036 -0.00008 0.00110 0.00103 2.03029 R8 4.15740 -0.01436 0.00000 0.00000 0.00000 4.15740 R9 4.75974 0.00075 0.00363 0.00633 0.00999 4.76974 R10 5.40838 -0.00364 0.00079 -0.00821 -0.00737 5.40100 R11 4.76460 0.00145 0.00162 0.01505 0.01659 4.78120 R12 2.02679 -0.00041 0.00057 -0.00100 -0.00046 2.02633 R13 2.02902 0.00033 -0.00004 0.00087 0.00082 2.02984 R14 4.21181 -0.00861 0.00000 0.00000 0.00000 4.21181 R15 4.76486 0.00217 0.00098 0.01659 0.01750 4.78236 R16 5.37076 -0.00055 -0.00324 0.01908 0.01588 5.38663 R17 4.76738 0.00130 0.00266 0.00581 0.00851 4.77589 R18 2.03265 0.00028 -0.00015 0.00099 0.00083 2.03349 R19 2.59745 0.00179 0.00092 0.00217 0.00307 2.60052 R20 2.62022 0.00202 0.00103 -0.00025 0.00076 2.62098 R21 2.02742 -0.00063 0.00017 -0.00009 0.00010 2.02753 R22 2.02903 0.00035 -0.00009 0.00108 0.00099 2.03002 R23 2.02799 0.00004 0.00066 -0.00173 -0.00110 2.02689 R24 2.02932 0.00031 -0.00002 0.00076 0.00074 2.03006 A1 2.06051 -0.00092 -0.00001 -0.00224 -0.00222 2.05830 A2 2.06368 -0.00118 0.00053 -0.00337 -0.00281 2.06087 A3 2.12853 0.00188 -0.00151 0.00743 0.00591 2.13444 A4 2.08230 0.00162 -0.00033 0.00695 0.00655 2.08885 A5 2.08942 -0.00017 0.00153 0.00246 0.00398 2.09340 A6 2.00629 -0.00142 0.00125 -0.00313 -0.00190 2.00439 A7 2.09182 0.00098 0.00002 0.00645 0.00646 2.09828 A8 2.09794 0.00003 0.00188 -0.00061 0.00126 2.09920 A9 2.00935 -0.00043 0.00052 -0.00004 0.00047 2.00982 A10 2.06426 -0.00103 0.00000 -0.00160 -0.00155 2.06271 A11 2.06003 -0.00097 0.00051 -0.00375 -0.00319 2.05683 A12 2.12877 0.00177 -0.00191 0.00742 0.00551 2.13428 A13 2.09162 0.00161 -0.00004 0.00675 0.00663 2.09824 A14 2.09571 0.00017 0.00174 0.00301 0.00472 2.10042 A15 2.00968 -0.00108 0.00121 -0.00228 -0.00111 2.00857 A16 2.08174 0.00109 -0.00002 0.00684 0.00686 2.08860 A17 2.09249 -0.00045 0.00242 -0.00332 -0.00086 2.09163 A18 2.00533 -0.00066 0.00078 -0.00033 0.00050 2.00583 D1 -2.91501 0.00107 -0.00642 0.00753 0.00113 -2.91388 D2 -0.27381 0.00074 -0.00035 0.02058 0.02024 -0.25357 D3 0.49399 0.00222 -0.00253 0.00029 -0.00223 0.49175 D4 3.13519 0.00189 0.00354 0.01334 0.01687 -3.13112 D5 2.93565 0.00143 0.00481 0.00457 0.00944 2.94509 D6 0.24376 0.00005 -0.00188 -0.01010 -0.01199 0.23177 D7 -0.47382 0.00032 0.00083 0.01200 0.01290 -0.46092 D8 3.11748 -0.00106 -0.00587 -0.00267 -0.00853 3.10895 D9 2.93583 0.00064 0.00730 -0.00460 0.00268 2.93851 D10 0.24914 -0.00081 -0.00083 -0.02263 -0.02347 0.22567 D11 -0.47231 -0.00054 0.00180 0.00371 0.00552 -0.46679 D12 3.12419 -0.00199 -0.00632 -0.01431 -0.02063 3.10356 D13 -2.91439 0.00018 -0.00632 0.00128 -0.00508 -2.91947 D14 -0.27000 -0.00004 0.00153 0.00835 0.00988 -0.26012 D15 0.49313 0.00136 -0.00075 -0.00733 -0.00814 0.48499 D16 3.13752 0.00115 0.00709 -0.00025 0.00682 -3.13884 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.059728 0.001800 NO RMS Displacement 0.016410 0.001200 NO Predicted change in Energy=-1.532671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275666 0.895597 -0.464551 2 1 0 0.270531 -0.157345 -0.686346 3 6 0 -0.946324 1.529361 -0.292199 4 1 0 -0.991879 2.601640 -0.279956 5 6 0 1.463042 1.468791 -0.071000 6 1 0 1.555161 2.535681 -0.015712 7 1 0 -1.851663 1.042647 -0.604880 8 1 0 2.387967 0.936355 -0.192715 9 6 0 0.018986 1.878985 2.293871 10 1 0 0.019271 2.931631 2.517190 11 6 0 1.231533 1.247994 2.134714 12 1 0 1.282179 0.176912 2.097608 13 6 0 -1.174815 1.303903 1.884256 14 1 0 -1.265767 0.235684 1.851423 15 1 0 2.140846 1.736884 2.431573 16 1 0 -2.099113 1.832849 2.025430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076061 0.000000 3 C 1.387307 2.116853 0.000000 4 H 2.133384 3.061181 1.073315 0.000000 5 C 1.375971 2.108329 2.420256 2.711760 0.000000 6 H 2.128013 3.058172 2.710453 2.561560 1.072286 7 H 2.137018 2.439330 1.074383 1.809768 3.384360 8 H 2.130111 2.433801 3.388075 3.768839 1.074146 9 C 2.939698 3.618233 2.782413 2.858088 2.801101 10 H 3.619662 4.457303 3.285027 2.992548 3.305011 11 C 2.791781 3.294978 3.272940 3.550570 2.228793 12 H 2.845037 2.980866 3.536456 4.086986 2.530716 13 C 2.790609 3.291241 2.200000 2.530100 3.287628 14 H 2.859237 2.992483 2.524037 3.196176 3.558463 15 H 3.546011 4.099708 4.122211 4.232512 2.606562 16 H 3.566233 4.114586 2.606229 2.670545 4.149277 6 7 8 9 10 6 H 0.000000 7 H 3.765996 0.000000 8 H 1.811833 4.260944 0.000000 9 C 2.850484 3.549866 3.561423 0.000000 10 H 2.988533 4.100729 4.115268 1.076074 0.000000 11 C 2.527292 4.129605 2.617515 1.376136 2.109621 12 H 3.178747 4.227754 2.654262 2.128668 3.059324 13 C 3.546819 2.592717 4.140328 1.386962 2.115643 14 H 4.090699 2.651017 4.244905 2.132320 3.059853 15 H 2.640135 5.063807 2.754779 2.131066 2.436356 16 H 4.244284 2.757568 5.085052 2.135540 2.436534 11 12 13 14 15 11 C 0.000000 12 H 1.072920 0.000000 13 C 2.419992 2.711539 0.000000 14 H 2.709526 2.560485 1.072587 0.000000 15 H 1.074239 1.811727 3.388308 3.767650 0.000000 16 H 3.383371 3.765696 1.074263 1.809885 4.260447 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 -1.436425 0.034202 0.309121 2 1 0 -1.790407 0.046306 1.325220 3 6 0 -1.035032 1.237070 -0.253564 4 1 0 -0.878530 1.302054 -1.313418 5 6 0 -1.120424 -1.181679 -0.252191 6 1 0 -0.939133 -1.258779 -1.306225 7 1 0 -1.294814 2.164745 0.222074 8 1 0 -1.422472 -2.094283 0.227090 9 6 0 1.436615 -0.039533 -0.308969 10 1 0 1.792652 -0.047025 -1.324408 11 6 0 1.049721 -1.234643 0.252968 12 1 0 0.868286 -1.301517 1.308320 13 6 0 1.105350 1.184709 0.252422 14 1 0 0.945839 1.257793 1.310560 15 1 0 1.293730 -2.164221 -0.226963 16 1 0 1.426015 2.094167 -0.220972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455716 3.6460388 2.3204927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3802134030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614610524 A.U. after 14 cycles Convg = 0.2554D-08 -V/T = 2.0022 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 -0.000244286 0.000485032 -0.001251998 2 1 -0.000071427 0.000015108 0.000067638 3 6 -0.001357498 -0.002368762 0.015915798 4 1 0.000223608 -0.000119743 0.000385181 5 6 -0.002179549 -0.001782140 0.008172450 6 1 -0.000263664 0.000253711 0.000136368 7 1 0.000336745 -0.000054208 -0.000525564 8 1 -0.000128061 -0.000057873 0.000020577 9 6 0.000329088 -0.000447339 0.001329285 10 1 0.000154143 -0.000023017 -0.000101065 11 6 0.000615414 0.001640707 -0.008032666 12 1 -0.000309429 0.000246467 -0.000409962 13 6 0.003091676 0.002518686 -0.015973762 14 1 0.000115117 -0.000429282 -0.000032405 15 1 -0.000356086 0.000014558 0.000552679 16 1 0.000044210 0.000108096 -0.000252554 ------------------------------------------------------------------- Cartesian Forces: Max 0.015973762 RMS 0.003763677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011102645 RMS 0.001880814 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.95D-05 DEPred=-1.53D-04 R= 3.23D-01 Trust test= 3.23D-01 RLast= 6.81D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01441 0.02165 0.02269 0.02293 0.02368 Eigenvalues --- 0.02398 0.02638 0.02731 0.03091 0.03261 Eigenvalues --- 0.03587 0.04067 0.08539 0.10201 0.12683 Eigenvalues --- 0.13336 0.15570 0.15596 0.15882 0.15999 Eigenvalues --- 0.16001 0.16016 0.16887 0.18810 0.20221 Eigenvalues --- 0.21571 0.33831 0.34132 0.35485 0.36473 Eigenvalues --- 0.36535 0.36875 0.36943 0.36945 0.36948 Eigenvalues --- 0.38885 0.43937 0.47266 0.47827 0.51306 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.81548935D-05. DIIS coeffs: 0.59730 0.40270 Iteration 1 RMS(Cart)= 0.00716642 RMS(Int)= 0.00002917 Iteration 2 RMS(Cart)= 0.00003007 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001643 Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03346 -0.00003 -0.00033 0.00031 -0.00002 2.03344 R2 2.62163 0.00027 -0.00075 -0.00100 -0.00177 2.61986 R3 2.60021 -0.00063 -0.00123 0.00001 -0.00122 2.59899 R4 5.37634 -0.00067 0.00563 -0.00375 0.00189 5.37823 R5 5.40317 -0.00324 -0.00998 0.00306 -0.00690 5.39627 R6 2.02827 0.00075 0.00025 -0.00047 -0.00024 2.02804 R7 2.03029 -0.00011 -0.00041 0.00023 -0.00019 2.03010 R8 4.15740 -0.01110 0.00000 0.00000 0.00000 4.15740 R9 4.76974 0.00014 -0.00402 -0.00401 -0.00806 4.76168 R10 5.40100 -0.00184 0.00297 -0.00226 0.00072 5.40173 R11 4.78120 -0.00081 -0.00668 -0.00671 -0.01338 4.76782 R12 2.02633 0.00043 0.00019 0.00046 0.00065 2.02698 R13 2.02984 -0.00008 -0.00033 0.00020 -0.00014 2.02971 R14 4.21181 -0.00520 0.00000 0.00000 0.00000 4.21181 R15 4.78236 -0.00017 -0.00705 -0.00734 -0.01438 4.76798 R16 5.38663 -0.00216 -0.00639 -0.00137 -0.00775 5.37888 R17 4.77589 0.00065 -0.00343 -0.00700 -0.01044 4.76545 R18 2.03349 -0.00004 -0.00034 0.00028 -0.00005 2.03343 R19 2.60052 -0.00062 -0.00123 -0.00035 -0.00159 2.59893 R20 2.62098 0.00036 -0.00031 -0.00088 -0.00120 2.61978 R21 2.02753 -0.00001 -0.00004 -0.00033 -0.00038 2.02714 R22 2.03002 -0.00014 -0.00040 0.00016 -0.00024 2.02978 R23 2.02689 0.00116 0.00044 0.00035 0.00080 2.02769 R24 2.03006 -0.00002 -0.00030 0.00025 -0.00005 2.03002 A1 2.05830 -0.00032 0.00089 0.00004 0.00093 2.05923 A2 2.06087 -0.00022 0.00113 0.00083 0.00197 2.06284 A3 2.13444 0.00026 -0.00238 -0.00174 -0.00414 2.13030 A4 2.08885 0.00004 -0.00264 0.00038 -0.00224 2.08661 A5 2.09340 -0.00086 -0.00160 0.00062 -0.00096 2.09244 A6 2.00439 -0.00009 0.00076 0.00054 0.00133 2.00572 A7 2.09828 0.00053 -0.00260 -0.00012 -0.00271 2.09557 A8 2.09920 -0.00051 -0.00051 0.00074 0.00026 2.09946 A9 2.00982 -0.00034 -0.00019 0.00092 0.00076 2.01058 A10 2.06271 -0.00058 0.00062 -0.00005 0.00057 2.06328 A11 2.05683 0.00012 0.00129 0.00098 0.00226 2.05910 A12 2.13428 0.00016 -0.00222 -0.00217 -0.00441 2.12987 A13 2.09824 -0.00004 -0.00267 -0.00004 -0.00266 2.09558 A14 2.10042 -0.00052 -0.00190 0.00133 -0.00052 2.09990 A15 2.00857 0.00023 0.00045 0.00109 0.00159 2.01016 A16 2.08860 0.00061 -0.00276 0.00061 -0.00215 2.08645 A17 2.09163 -0.00065 0.00035 0.00062 0.00099 2.09262 A18 2.00583 -0.00073 -0.00020 0.00110 0.00092 2.00675 D1 -2.91388 0.00111 -0.00046 -0.00113 -0.00159 -2.91548 D2 -0.25357 -0.00104 -0.00815 0.00259 -0.00556 -0.25913 D3 0.49175 0.00238 0.00090 0.00253 0.00341 0.49516 D4 -3.13112 0.00023 -0.00680 0.00624 -0.00056 -3.13168 D5 2.94509 -0.00040 -0.00380 0.00233 -0.00148 2.94361 D6 0.23177 0.00054 0.00483 -0.00199 0.00284 0.23461 D7 -0.46092 -0.00169 -0.00519 -0.00144 -0.00664 -0.46756 D8 3.10895 -0.00075 0.00343 -0.00576 -0.00232 3.10663 D9 2.93851 0.00033 -0.00108 0.00423 0.00315 2.94166 D10 0.22567 0.00116 0.00945 -0.00243 0.00702 0.23269 D11 -0.46679 -0.00098 -0.00222 -0.00109 -0.00330 -0.47009 D12 3.10356 -0.00015 0.00831 -0.00775 0.00057 3.10413 D13 -2.91947 0.00167 0.00204 -0.00192 0.00014 -2.91933 D14 -0.26012 -0.00032 -0.00398 0.00379 -0.00019 -0.26031 D15 0.48499 0.00309 0.00328 0.00353 0.00681 0.49180 D16 -3.13884 0.00109 -0.00275 0.00923 0.00648 -3.13236 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.019558 0.001800 NO RMS Displacement 0.007169 0.001200 NO Predicted change in Energy=-5.282645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273516 0.892342 -0.470681 2 1 0 0.268211 -0.159693 -0.696696 3 6 0 -0.946873 1.525892 -0.293784 4 1 0 -0.989016 2.598108 -0.276044 5 6 0 1.458078 1.464865 -0.069995 6 1 0 1.546735 2.532287 -0.012681 7 1 0 -1.852035 1.042525 -0.611786 8 1 0 2.384367 0.934958 -0.191750 9 6 0 0.020808 1.882319 2.300535 10 1 0 0.020995 2.934423 2.526253 11 6 0 1.232238 1.252113 2.137096 12 1 0 1.279633 0.181274 2.094867 13 6 0 -1.169594 1.306751 1.883915 14 1 0 -1.256952 0.237856 1.849595 15 1 0 2.141300 1.738136 2.438928 16 1 0 -2.095791 1.833413 2.020933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076052 0.000000 3 C 1.386372 2.116593 0.000000 4 H 2.131082 3.059908 1.073190 0.000000 5 C 1.375325 2.108964 2.416111 2.704620 0.000000 6 H 2.126093 3.057656 2.703688 2.550241 1.072630 7 H 2.135517 2.438849 1.074285 1.810349 3.380645 8 H 2.129627 2.435436 3.384785 3.762032 1.074075 9 C 2.953566 3.635164 2.791762 2.858471 2.803467 10 H 3.635310 4.474604 3.297474 2.997683 3.311392 11 C 2.801622 3.309520 3.276073 3.545267 2.228793 12 H 2.846037 2.988655 3.531427 4.075423 2.523108 13 C 2.792566 3.298074 2.200000 2.523020 3.278326 14 H 2.855585 2.994623 2.519774 3.187620 3.544258 15 H 3.559468 4.116110 4.129113 4.231963 2.614606 16 H 3.564740 4.116611 2.602402 2.661918 4.139781 6 7 8 9 10 6 H 0.000000 7 H 3.758983 0.000000 8 H 1.812499 4.258533 0.000000 9 C 2.846381 3.562921 3.563059 0.000000 10 H 2.989279 4.115193 4.119579 1.076045 0.000000 11 C 2.521765 4.136789 2.617540 1.375294 2.109199 12 H 3.168653 4.227892 2.648980 2.126145 3.057792 13 C 3.532345 2.600782 4.132463 1.386329 2.116464 14 H 4.073469 2.657069 4.232287 2.130792 3.059819 15 H 2.644726 5.073210 2.761276 2.129890 2.436068 16 H 4.229894 2.759734 5.076909 2.135546 2.438925 11 12 13 14 15 11 C 0.000000 12 H 1.072718 0.000000 13 C 2.415757 2.703685 0.000000 14 H 2.703228 2.549044 1.073008 0.000000 15 H 1.074111 1.812364 3.384694 3.761154 0.000000 16 H 3.380411 3.758792 1.074238 1.810748 4.258725 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 1.444489 0.002375 -0.306015 2 1 0 1.806603 0.006243 -1.319300 3 6 0 1.065576 1.212660 0.254041 4 1 0 0.901509 1.277806 1.312613 5 6 0 1.090046 -1.203327 0.252709 6 1 0 0.900482 -1.272426 1.306192 7 1 0 1.354173 2.134117 -0.216828 8 1 0 1.371819 -2.124376 -0.222590 9 6 0 -1.444959 -0.007361 0.305991 10 1 0 -1.807295 -0.006108 1.319196 11 6 0 -1.080647 -1.210039 -0.252826 12 1 0 -0.892094 -1.277865 -1.306663 13 6 0 -1.074973 1.205711 -0.253896 14 1 0 -0.907763 1.271126 -1.311775 15 1 0 -1.353265 -2.133654 0.222916 16 1 0 -1.371359 2.125027 0.216212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613775 3.6322752 2.3174525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3794429344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614658828 A.U. after 14 cycles Convg = 0.7439D-08 -V/T = 2.0022 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 -0.000068653 -0.000194797 0.000400443 2 1 -0.000000274 0.000031220 -0.000001646 3 6 -0.001883510 -0.001352313 0.015670420 4 1 -0.000005702 -0.000049586 0.000084125 5 6 -0.000707437 -0.000588714 0.007938109 6 1 -0.000016995 -0.000046029 -0.000010550 7 1 0.000035917 0.000003305 -0.000066402 8 1 -0.000005016 0.000021384 0.000028342 9 6 0.000073227 0.000234733 -0.000476527 10 1 0.000022590 -0.000037489 0.000015708 11 6 0.001237321 0.000536128 -0.007835251 12 1 -0.000029388 0.000115798 -0.000087813 13 6 0.001539094 0.001459107 -0.015929434 14 1 -0.000099535 -0.000064182 0.000130999 15 1 -0.000077109 -0.000035948 0.000138916 16 1 -0.000014530 -0.000032616 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.015929434 RMS 0.003642478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013025818 RMS 0.002180418 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.83D-05 DEPred=-5.28D-05 R= 9.14D-01 SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.4000D+00 9.6008D-02 Trust test= 9.14D-01 RLast= 3.20D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01464 0.02150 0.02255 0.02298 0.02371 Eigenvalues --- 0.02383 0.02642 0.02741 0.03098 0.03248 Eigenvalues --- 0.04062 0.04614 0.08561 0.10022 0.13304 Eigenvalues --- 0.13343 0.15530 0.15566 0.15888 0.16000 Eigenvalues --- 0.16003 0.16035 0.16848 0.18786 0.20250 Eigenvalues --- 0.21922 0.33767 0.34248 0.35503 0.36516 Eigenvalues --- 0.36535 0.36905 0.36944 0.36945 0.36946 Eigenvalues --- 0.39383 0.43968 0.47300 0.47843 0.52699 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.09836998D-05. DIIS coeffs: 0.65398 0.19927 0.14674 Iteration 1 RMS(Cart)= 0.00163503 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03344 -0.00003 -0.00011 0.00005 -0.00007 2.03338 R2 2.61986 0.00150 0.00034 -0.00018 0.00015 2.62002 R3 2.59899 0.00065 -0.00003 0.00023 0.00020 2.59919 R4 5.37823 -0.00131 0.00140 -0.00325 -0.00185 5.37638 R5 5.39627 -0.00263 -0.00125 -0.00052 -0.00176 5.39451 R6 2.02804 0.00035 0.00017 -0.00024 -0.00007 2.02796 R7 2.03010 -0.00001 -0.00009 0.00004 -0.00004 2.03006 R8 4.15740 -0.01303 0.00000 0.00000 0.00000 4.15740 R9 4.76168 0.00063 0.00132 0.00108 0.00239 4.76407 R10 5.40173 -0.00244 0.00083 -0.00213 -0.00130 5.40043 R11 4.76782 0.00043 0.00219 -0.00241 -0.00021 4.76761 R12 2.02698 -0.00028 -0.00016 0.00013 -0.00003 2.02695 R13 2.02971 -0.00002 -0.00007 0.00004 -0.00004 2.02967 R14 4.21181 -0.00730 0.00000 0.00000 0.00000 4.21181 R15 4.76798 0.00105 0.00241 -0.00259 -0.00018 4.76781 R16 5.37888 -0.00159 0.00035 -0.00412 -0.00377 5.37511 R17 4.76545 0.00127 0.00237 -0.00041 0.00195 4.76739 R18 2.03343 -0.00003 -0.00010 0.00003 -0.00008 2.03335 R19 2.59893 0.00077 0.00010 0.00019 0.00029 2.59922 R20 2.61978 0.00153 0.00030 0.00003 0.00033 2.62011 R21 2.02714 -0.00031 0.00012 -0.00034 -0.00022 2.02692 R22 2.02978 -0.00004 -0.00006 -0.00004 -0.00010 2.02967 R23 2.02769 0.00040 -0.00011 0.00027 0.00015 2.02785 R24 2.03002 0.00000 -0.00009 0.00009 0.00000 2.03001 A1 2.05923 -0.00075 0.00000 -0.00010 -0.00009 2.05914 A2 2.06284 -0.00093 -0.00027 0.00038 0.00011 2.06295 A3 2.13030 0.00151 0.00056 -0.00007 0.00049 2.13079 A4 2.08661 0.00072 -0.00019 0.00061 0.00043 2.08704 A5 2.09244 -0.00064 -0.00025 0.00003 -0.00022 2.09222 A6 2.00572 -0.00063 -0.00018 0.00051 0.00034 2.00606 A7 2.09557 0.00080 -0.00001 0.00014 0.00013 2.09570 A8 2.09946 -0.00037 -0.00028 0.00041 0.00014 2.09960 A9 2.01058 -0.00046 -0.00033 0.00031 -0.00002 2.01056 A10 2.06328 -0.00103 0.00003 -0.00033 -0.00030 2.06298 A11 2.05910 -0.00072 -0.00031 0.00050 0.00019 2.05928 A12 2.12987 0.00159 0.00072 0.00017 0.00088 2.13075 A13 2.09558 0.00070 -0.00005 0.00007 0.00004 2.09562 A14 2.09990 -0.00042 -0.00051 0.00001 -0.00049 2.09941 A15 2.01016 -0.00034 -0.00039 0.00053 0.00016 2.01032 A16 2.08645 0.00083 -0.00026 0.00058 0.00032 2.08676 A17 2.09262 -0.00063 -0.00022 0.00010 -0.00011 2.09250 A18 2.00675 -0.00078 -0.00039 -0.00002 -0.00040 2.00634 D1 -2.91548 0.00107 0.00039 -0.00154 -0.00116 -2.91663 D2 -0.25913 -0.00038 -0.00105 0.00125 0.00020 -0.25893 D3 0.49516 0.00196 -0.00085 -0.00247 -0.00333 0.49183 D4 -3.13168 0.00051 -0.00228 0.00031 -0.00197 -3.13365 D5 2.94361 0.00015 -0.00087 0.00092 0.00004 2.94365 D6 0.23461 0.00034 0.00078 -0.00139 -0.00062 0.23400 D7 -0.46756 -0.00071 0.00041 0.00178 0.00219 -0.46537 D8 3.10663 -0.00053 0.00205 -0.00053 0.00153 3.10816 D9 2.94166 0.00026 -0.00148 0.00211 0.00063 2.94229 D10 0.23269 0.00048 0.00101 0.00034 0.00136 0.23405 D11 -0.47009 -0.00056 0.00033 0.00363 0.00396 -0.46612 D12 3.10413 -0.00034 0.00283 0.00186 0.00470 3.10882 D13 -2.91933 0.00128 0.00070 0.00077 0.00147 -2.91786 D14 -0.26031 -0.00030 -0.00138 0.00228 0.00089 -0.25942 D15 0.49180 0.00214 -0.00116 -0.00063 -0.00179 0.49001 D16 -3.13236 0.00057 -0.00324 0.00088 -0.00237 -3.13473 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.006633 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-3.772192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272836 0.892380 -0.469331 2 1 0 0.267617 -0.159757 -0.694702 3 6 0 -0.947793 1.526232 -0.294546 4 1 0 -0.990130 2.598394 -0.276385 5 6 0 1.457569 1.465594 -0.069771 6 1 0 1.546027 2.533054 -0.013109 7 1 0 -1.852437 1.042533 -0.613441 8 1 0 2.383945 0.935814 -0.191237 9 6 0 0.021768 1.882262 2.298522 10 1 0 0.022219 2.934277 2.524466 11 6 0 1.233420 1.251564 2.137369 12 1 0 1.280460 0.180856 2.094412 13 6 0 -1.169187 1.306458 1.883224 14 1 0 -1.257148 0.237495 1.850004 15 1 0 2.141621 1.737056 2.442438 16 1 0 -2.095165 1.833355 2.020792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 C 1.386453 2.116579 0.000000 4 H 2.131384 3.060117 1.073151 0.000000 5 C 1.375432 2.109098 2.416602 2.705024 0.000000 6 H 2.126255 3.057799 2.704077 2.550623 1.072616 7 H 2.135439 2.438592 1.074262 1.810492 3.380931 8 H 2.129789 2.435692 3.385224 3.762420 1.074055 9 C 2.950239 3.631759 2.791201 2.857783 2.800705 10 H 3.632488 4.471723 3.297020 2.997070 3.308674 11 C 2.801182 3.308358 3.278314 3.547441 2.228793 12 H 2.845057 2.986809 3.533025 4.076855 2.523015 13 C 2.790234 3.295436 2.200000 2.522909 3.277096 14 H 2.854653 2.993033 2.521039 3.188522 3.544496 15 H 3.561493 4.117213 4.132796 4.235772 2.617788 16 H 3.562805 4.114504 2.602225 2.661467 4.138553 6 7 8 9 10 6 H 0.000000 7 H 3.759202 0.000000 8 H 1.812460 4.258705 0.000000 9 C 2.844386 3.563329 3.560132 0.000000 10 H 2.987014 4.115761 4.116630 1.076004 0.000000 11 C 2.522795 4.139222 2.616450 1.375446 2.109117 12 H 3.169385 4.229657 2.647986 2.126206 3.057686 13 C 3.531714 2.601889 4.131042 1.386505 2.116703 14 H 4.074134 2.659138 4.232242 2.131209 3.060116 15 H 2.649161 5.076736 2.763504 2.129689 2.435555 16 H 4.229020 2.761069 5.075537 2.135634 2.439064 11 12 13 14 15 11 C 0.000000 12 H 1.072601 0.000000 13 C 2.416634 2.704136 0.000000 14 H 2.704412 2.549981 1.073090 0.000000 15 H 1.074057 1.812312 3.385200 3.761820 0.000000 16 H 3.381058 3.759125 1.074236 1.810583 4.258804 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 1.442779 -0.005833 -0.306800 2 1 0 1.803891 -0.004417 -1.320412 3 6 0 1.073452 1.207236 0.253838 4 1 0 0.909780 1.273640 1.312354 5 6 0 1.082297 -1.209350 0.253034 6 1 0 0.893358 -1.276924 1.306713 7 1 0 1.368412 2.126439 -0.217441 8 1 0 1.357999 -2.132251 -0.222186 9 6 0 -1.442947 0.000695 0.306761 10 1 0 -1.805049 0.003965 1.320002 11 6 0 -1.088322 -1.204682 -0.252845 12 1 0 -0.899936 -1.273335 -1.306539 13 6 0 -1.067167 1.211859 -0.253832 14 1 0 -0.901118 1.276639 -1.312015 15 1 0 -1.369545 -2.126045 0.222130 16 1 0 -1.358342 2.132740 0.216463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588171 3.6353002 2.3184036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3898803894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614661713 A.U. after 10 cycles Convg = 0.9089D-08 -V/T = 2.0022 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 0.000055644 0.000016503 -0.000036755 2 1 0.000004757 0.000012560 0.000006737 3 6 -0.001595484 -0.001571128 0.015848150 4 1 0.000012681 -0.000035213 0.000023415 5 6 -0.000779814 -0.000758655 0.007970055 6 1 -0.000024745 -0.000042069 -0.000006384 7 1 0.000003230 0.000002833 0.000000647 8 1 -0.000009346 0.000007366 -0.000016540 9 6 -0.000053592 -0.000034634 0.000043664 10 1 -0.000005346 -0.000005139 -0.000013551 11 6 0.000756662 0.000744664 -0.007908603 12 1 -0.000028371 0.000029134 -0.000046593 13 6 0.001692020 0.001610324 -0.015886945 14 1 -0.000034440 -0.000002644 0.000086166 15 1 0.000007569 0.000018867 -0.000058764 16 1 -0.000001426 0.000007231 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.015886945 RMS 0.003658437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012681317 RMS 0.002112735 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.88D-06 DEPred=-3.77D-06 R= 7.65D-01 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 2.4000D+00 3.1475D-02 Trust test= 7.65D-01 RLast= 1.05D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01511 0.02040 0.02246 0.02287 0.02351 Eigenvalues --- 0.02382 0.02631 0.02762 0.03105 0.03182 Eigenvalues --- 0.04057 0.05075 0.08714 0.10743 0.13324 Eigenvalues --- 0.13739 0.15520 0.15570 0.15862 0.16000 Eigenvalues --- 0.16005 0.16074 0.16883 0.20157 0.20230 Eigenvalues --- 0.22048 0.33727 0.34226 0.35499 0.36485 Eigenvalues --- 0.36536 0.36891 0.36937 0.36946 0.36951 Eigenvalues --- 0.39197 0.43901 0.47434 0.47803 0.53237 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.31426120D-06. DIIS coeffs: 0.89923 0.10303 0.00381 -0.00607 Iteration 1 RMS(Cart)= 0.00072664 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03338 -0.00001 0.00001 -0.00005 -0.00004 2.03334 R2 2.62002 0.00130 -0.00001 0.00001 0.00000 2.62002 R3 2.59919 0.00050 0.00000 -0.00002 -0.00003 2.59916 R4 5.37638 -0.00146 0.00011 -0.00134 -0.00123 5.37515 R5 5.39451 -0.00246 0.00031 0.00203 0.00234 5.39686 R6 2.02796 0.00042 0.00000 -0.00005 -0.00005 2.02792 R7 2.03006 0.00000 0.00001 -0.00002 -0.00001 2.03005 R8 4.15740 -0.01268 0.00000 0.00000 0.00000 4.15740 R9 4.76407 0.00042 -0.00020 0.00125 0.00105 4.76512 R10 5.40043 -0.00257 0.00009 -0.00040 -0.00031 5.40012 R11 4.76761 0.00038 0.00009 -0.00083 -0.00074 4.76687 R12 2.02695 -0.00021 0.00000 -0.00012 -0.00011 2.02684 R13 2.02967 -0.00001 0.00001 -0.00003 -0.00003 2.02964 R14 4.21181 -0.00700 0.00000 0.00000 0.00000 4.21181 R15 4.76781 0.00105 0.00009 -0.00015 -0.00006 4.76775 R16 5.37511 -0.00138 0.00046 -0.00076 -0.00030 5.37481 R17 4.76739 0.00102 -0.00017 0.00044 0.00027 4.76766 R18 2.03335 -0.00001 0.00001 -0.00004 -0.00002 2.03333 R19 2.59922 0.00047 -0.00001 -0.00004 -0.00005 2.59917 R20 2.62011 0.00124 -0.00003 -0.00011 -0.00014 2.61998 R21 2.02692 -0.00019 0.00002 -0.00009 -0.00007 2.02685 R22 2.02967 0.00000 0.00002 -0.00003 -0.00001 2.02966 R23 2.02785 0.00041 -0.00002 -0.00003 -0.00005 2.02779 R24 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 A1 2.05914 -0.00064 0.00000 0.00006 0.00006 2.05920 A2 2.06295 -0.00086 -0.00002 0.00003 0.00000 2.06296 A3 2.13079 0.00130 -0.00002 0.00006 0.00003 2.13083 A4 2.08704 0.00068 -0.00001 -0.00014 -0.00015 2.08690 A5 2.09222 -0.00060 0.00004 -0.00015 -0.00011 2.09211 A6 2.00606 -0.00067 -0.00004 0.00000 -0.00004 2.00601 A7 2.09570 0.00067 0.00002 -0.00021 -0.00019 2.09551 A8 2.09960 -0.00036 -0.00001 -0.00005 -0.00005 2.09955 A9 2.01056 -0.00038 0.00001 0.00000 0.00000 2.01056 A10 2.06298 -0.00083 0.00002 -0.00002 0.00000 2.06298 A11 2.05928 -0.00064 -0.00003 0.00002 -0.00002 2.05927 A12 2.13075 0.00125 -0.00007 -0.00011 -0.00018 2.13057 A13 2.09562 0.00071 0.00003 0.00004 0.00006 2.09568 A14 2.09941 -0.00035 0.00008 0.00016 0.00024 2.09965 A15 2.01032 -0.00039 -0.00002 0.00030 0.00028 2.01060 A16 2.08676 0.00068 0.00001 0.00004 0.00004 2.08680 A17 2.09250 -0.00060 0.00001 -0.00010 -0.00009 2.09242 A18 2.00634 -0.00067 0.00005 -0.00012 -0.00008 2.00627 D1 -2.91663 0.00119 0.00012 0.00024 0.00036 -2.91628 D2 -0.25893 -0.00038 0.00009 -0.00044 -0.00035 -0.25928 D3 0.49183 0.00222 0.00033 -0.00040 -0.00007 0.49176 D4 -3.13365 0.00064 0.00030 -0.00108 -0.00078 -3.13443 D5 2.94365 0.00019 0.00005 -0.00037 -0.00032 2.94332 D6 0.23400 0.00045 0.00000 0.00031 0.00030 0.23430 D7 -0.46537 -0.00081 -0.00016 0.00027 0.00011 -0.46526 D8 3.10816 -0.00055 -0.00021 0.00095 0.00074 3.10890 D9 2.94229 0.00022 -0.00004 0.00117 0.00113 2.94342 D10 0.23405 0.00040 -0.00026 -0.00022 -0.00048 0.23357 D11 -0.46612 -0.00082 -0.00037 0.00067 0.00030 -0.46583 D12 3.10882 -0.00064 -0.00060 -0.00072 -0.00132 3.10751 D13 -2.91786 0.00116 -0.00018 0.00046 0.00028 -2.91758 D14 -0.25942 -0.00040 -0.00003 0.00001 -0.00002 -0.25944 D15 0.49001 0.00222 0.00015 0.00097 0.00112 0.49113 D16 -3.13473 0.00067 0.00029 0.00051 0.00081 -3.13392 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002197 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-2.742824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273126 0.892372 -0.469127 2 1 0 0.268284 -0.159645 -0.694976 3 6 0 -0.947699 1.525837 -0.294308 4 1 0 -0.990200 2.597966 -0.276019 5 6 0 1.457689 1.465874 -0.069528 6 1 0 1.545625 2.533309 -0.012744 7 1 0 -1.852059 1.042102 -0.613939 8 1 0 2.384247 0.936598 -0.191684 9 6 0 0.021689 1.882193 2.298811 10 1 0 0.022489 2.934339 2.524080 11 6 0 1.233095 1.251120 2.137496 12 1 0 1.279813 0.180452 2.094151 13 6 0 -1.169304 1.306653 1.883500 14 1 0 -1.257827 0.237739 1.851167 15 1 0 2.141721 1.736568 2.441344 16 1 0 -2.095070 1.834093 2.020481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.386453 2.116601 0.000000 4 H 2.131275 3.060020 1.073127 0.000000 5 C 1.375417 2.109071 2.416612 2.704890 0.000000 6 H 2.126079 3.057621 2.703875 2.550275 1.072556 7 H 2.135369 2.438568 1.074258 1.810443 3.380887 8 H 2.129733 2.435643 3.385203 3.762200 1.074041 9 C 2.950330 3.632171 2.791231 2.857622 2.800794 10 H 3.632043 4.471630 3.296734 2.996538 3.308019 11 C 2.800844 3.308175 3.277958 3.547125 2.228793 12 H 2.844406 2.986317 3.532224 4.076155 2.522986 13 C 2.790535 3.296244 2.200000 2.522516 3.277310 14 H 2.855893 2.994957 2.521594 3.188607 3.545619 15 H 3.560218 4.116053 4.131914 4.234973 2.616420 16 H 3.562771 4.115111 2.601870 2.660480 4.138335 6 7 8 9 10 6 H 0.000000 7 H 3.758908 0.000000 8 H 1.812400 4.258605 0.000000 9 C 2.844226 3.563817 3.560673 0.000000 10 H 2.986008 4.116024 4.116339 1.075992 0.000000 11 C 2.522939 4.139113 2.617089 1.375420 2.109085 12 H 3.169480 4.229044 2.648882 2.126190 3.057711 13 C 3.531468 2.602565 4.131713 1.386432 2.116618 14 H 4.074697 2.660236 4.233952 2.131145 3.060013 15 H 2.648146 5.076151 2.762536 2.129802 2.435702 16 H 4.228187 2.761606 5.075771 2.135521 2.438895 11 12 13 14 15 11 C 0.000000 12 H 1.072563 0.000000 13 C 2.416427 2.703863 0.000000 14 H 2.704371 2.549891 1.073061 0.000000 15 H 1.074050 1.812436 3.385100 3.761878 0.000000 16 H 3.380863 3.758962 1.074244 1.810522 4.258760 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 1.442741 -0.004215 -0.306814 2 1 0 1.804303 -0.002614 -1.320245 3 6 0 1.071837 1.208529 0.253485 4 1 0 0.907982 1.274831 1.311954 5 6 0 1.083776 -1.208053 0.253267 6 1 0 0.894802 -1.275405 1.306893 7 1 0 1.366324 2.127925 -0.217705 8 1 0 1.361308 -2.130676 -0.221398 9 6 0 -1.443076 -0.001156 0.306775 10 1 0 -1.804463 0.001325 1.320261 11 6 0 -1.086698 -1.205794 -0.253245 12 1 0 -0.897916 -1.273803 -1.306870 13 6 0 -1.068941 1.210568 -0.253528 14 1 0 -0.903953 1.276076 -1.311804 15 1 0 -1.365437 -2.127847 0.221840 16 1 0 -1.360784 2.130908 0.217430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591150 3.6352451 2.3184602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3933241288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614661947 A.U. after 10 cycles Convg = 0.3633D-08 -V/T = 2.0022 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 0.000062808 0.000014425 -0.000060030 2 1 -0.000000267 -0.000003654 0.000011131 3 6 -0.001587828 -0.001563385 0.015834433 4 1 0.000006377 -0.000013589 0.000017093 5 6 -0.000843803 -0.000795874 0.007909186 6 1 -0.000010948 0.000005163 0.000019730 7 1 -0.000012890 -0.000007359 0.000040765 8 1 0.000001846 -0.000009686 0.000026212 9 6 0.000046275 0.000001017 -0.000011896 10 1 -0.000001297 0.000000067 0.000005333 11 6 0.000821802 0.000813485 -0.007970266 12 1 -0.000014831 0.000005989 -0.000017485 13 6 0.001574783 0.001595514 -0.015888915 14 1 -0.000027512 -0.000028076 0.000046571 15 1 -0.000011117 -0.000009048 0.000026567 16 1 -0.000003399 -0.000004988 0.000011572 ------------------------------------------------------------------- Cartesian Forces: Max 0.015888915 RMS 0.003657071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012714536 RMS 0.002115818 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.34D-07 DEPred=-2.74D-07 R= 8.52D-01 Trust test= 8.52D-01 RLast= 4.02D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01173 0.01535 0.02240 0.02280 0.02290 Eigenvalues --- 0.02403 0.02649 0.02926 0.03079 0.03991 Eigenvalues --- 0.04938 0.05851 0.08528 0.10661 0.13513 Eigenvalues --- 0.13581 0.15488 0.15562 0.15790 0.16001 Eigenvalues --- 0.16068 0.16126 0.16911 0.20066 0.21383 Eigenvalues --- 0.22200 0.33783 0.34209 0.35497 0.36498 Eigenvalues --- 0.36536 0.36898 0.36923 0.36946 0.36963 Eigenvalues --- 0.39460 0.44671 0.47677 0.48974 0.53126 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.28126721D-06. DIIS coeffs: 0.80291 0.23808 0.00471 -0.02160 -0.02409 Iteration 1 RMS(Cart)= 0.00050397 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03334 0.00000 0.00002 -0.00004 -0.00002 2.03332 R2 2.62002 0.00131 -0.00003 0.00002 -0.00001 2.62000 R3 2.59916 0.00047 0.00003 -0.00013 -0.00010 2.59907 R4 5.37515 -0.00141 -0.00008 -0.00109 -0.00117 5.37398 R5 5.39686 -0.00249 -0.00025 0.00262 0.00237 5.39923 R6 2.02792 0.00042 -0.00002 -0.00005 -0.00007 2.02785 R7 2.03005 0.00000 0.00002 -0.00002 0.00000 2.03005 R8 4.15740 -0.01271 0.00000 0.00000 0.00000 4.15740 R9 4.76512 0.00039 -0.00024 0.00135 0.00111 4.76624 R10 5.40012 -0.00256 -0.00014 -0.00040 -0.00054 5.39958 R11 4.76687 0.00040 -0.00007 -0.00044 -0.00051 4.76635 R12 2.02684 -0.00016 0.00004 -0.00010 -0.00006 2.02678 R13 2.02964 0.00000 0.00002 -0.00003 -0.00001 2.02964 R14 4.21181 -0.00698 0.00000 0.00000 0.00000 4.21181 R15 4.76775 0.00101 -0.00023 -0.00024 -0.00048 4.76728 R16 5.37481 -0.00139 -0.00007 -0.00023 -0.00029 5.37451 R17 4.76766 0.00103 -0.00025 0.00030 0.00005 4.76772 R18 2.03333 0.00000 0.00002 -0.00003 -0.00001 2.03332 R19 2.59917 0.00050 0.00002 -0.00007 -0.00005 2.59912 R20 2.61998 0.00137 0.00000 0.00000 0.00000 2.61997 R21 2.02685 -0.00016 -0.00001 -0.00004 -0.00005 2.02680 R22 2.02966 -0.00001 0.00001 -0.00004 -0.00002 2.02964 R23 2.02779 0.00045 0.00003 -0.00002 0.00000 2.02780 R24 2.03003 0.00000 0.00001 0.00000 0.00002 2.03004 A1 2.05920 -0.00063 -0.00003 0.00007 0.00005 2.05925 A2 2.06296 -0.00084 0.00003 -0.00002 0.00001 2.06296 A3 2.13083 0.00125 -0.00003 -0.00018 -0.00021 2.13061 A4 2.08690 0.00069 0.00010 -0.00006 0.00004 2.08694 A5 2.09211 -0.00058 0.00006 0.00010 0.00016 2.09228 A6 2.00601 -0.00068 0.00004 0.00008 0.00011 2.00613 A7 2.09551 0.00070 0.00007 -0.00012 -0.00005 2.09546 A8 2.09955 -0.00035 0.00006 0.00008 0.00014 2.09969 A9 2.01056 -0.00039 0.00004 0.00010 0.00015 2.01071 A10 2.06298 -0.00087 -0.00002 0.00000 -0.00002 2.06296 A11 2.05927 -0.00066 0.00004 -0.00002 0.00001 2.05928 A12 2.13057 0.00132 0.00000 0.00003 0.00004 2.13061 A13 2.09568 0.00069 0.00003 -0.00019 -0.00016 2.09552 A14 2.09965 -0.00037 0.00002 -0.00003 -0.00001 2.09964 A15 2.01060 -0.00039 0.00000 0.00013 0.00013 2.01073 A16 2.08680 0.00068 0.00007 -0.00005 0.00002 2.08683 A17 2.09242 -0.00060 0.00004 -0.00020 -0.00016 2.09225 A18 2.00627 -0.00068 0.00005 -0.00023 -0.00018 2.00609 D1 -2.91628 0.00115 -0.00016 -0.00034 -0.00051 -2.91679 D2 -0.25928 -0.00036 0.00031 -0.00006 0.00026 -0.25902 D3 0.49176 0.00220 -0.00002 0.00019 0.00017 0.49192 D4 -3.13443 0.00069 0.00045 0.00048 0.00093 -3.13350 D5 2.94332 0.00023 0.00023 0.00032 0.00055 2.94387 D6 0.23430 0.00042 -0.00024 0.00012 -0.00013 0.23417 D7 -0.46526 -0.00080 0.00007 -0.00020 -0.00012 -0.46538 D8 3.10890 -0.00060 -0.00039 -0.00040 -0.00080 3.10811 D9 2.94342 0.00017 0.00001 0.00043 0.00044 2.94387 D10 0.23357 0.00045 -0.00009 0.00062 0.00052 0.23410 D11 -0.46583 -0.00081 0.00009 0.00048 0.00057 -0.46525 D12 3.10751 -0.00053 -0.00002 0.00067 0.00065 3.10816 D13 -2.91758 0.00119 -0.00011 0.00110 0.00099 -2.91659 D14 -0.25944 -0.00039 0.00027 -0.00008 0.00019 -0.25925 D15 0.49113 0.00220 -0.00018 0.00104 0.00086 0.49199 D16 -3.13392 0.00062 0.00020 -0.00013 0.00007 -3.13385 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-1.653990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3865 -DE/DX = 0.0013 ! ! R3 R(1,5) 1.3754 -DE/DX = 0.0005 ! ! R4 R(1,12) 2.8444 -DE/DX = -0.0014 ! ! R5 R(1,14) 2.8559 -DE/DX = -0.0025 ! ! R6 R(3,4) 1.0731 -DE/DX = 0.0004 ! ! R7 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,13) 2.2 -DE/DX = -0.0127 ! ! R9 R(3,14) 2.5216 -DE/DX = 0.0004 ! ! R10 R(4,9) 2.8576 -DE/DX = -0.0026 ! ! R11 R(4,13) 2.5225 -DE/DX = 0.0004 ! ! R12 R(5,6) 1.0726 -DE/DX = -0.0002 ! ! R13 R(5,8) 1.074 -DE/DX = 0.0 ! ! R14 R(5,11) 2.2288 -DE/DX = -0.007 ! ! R15 R(5,12) 2.523 -DE/DX = 0.001 ! ! R16 R(6,9) 2.8442 -DE/DX = -0.0014 ! ! R17 R(6,11) 2.5229 -DE/DX = 0.001 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3754 -DE/DX = 0.0005 ! ! R20 R(9,13) 1.3864 -DE/DX = 0.0014 ! ! R21 R(11,12) 1.0726 -DE/DX = -0.0002 ! ! R22 R(11,15) 1.0741 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0731 -DE/DX = 0.0005 ! ! R24 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9834 -DE/DX = -0.0006 ! ! A2 A(2,1,5) 118.1986 -DE/DX = -0.0008 ! ! A3 A(3,1,5) 122.0873 -DE/DX = 0.0013 ! ! A4 A(1,3,4) 119.5705 -DE/DX = 0.0007 ! ! A5 A(1,3,7) 119.8692 -DE/DX = -0.0006 ! ! A6 A(4,3,7) 114.9361 -DE/DX = -0.0007 ! ! A7 A(1,5,6) 120.064 -DE/DX = 0.0007 ! ! A8 A(1,5,8) 120.2954 -DE/DX = -0.0003 ! ! A9 A(6,5,8) 115.1968 -DE/DX = -0.0004 ! ! A10 A(10,9,11) 118.2002 -DE/DX = -0.0009 ! ! A11 A(10,9,13) 117.9873 -DE/DX = -0.0007 ! ! A12 A(11,9,13) 122.0729 -DE/DX = 0.0013 ! ! A13 A(9,11,12) 120.0737 -DE/DX = 0.0007 ! ! A14 A(9,11,15) 120.3011 -DE/DX = -0.0004 ! ! A15 A(12,11,15) 115.1991 -DE/DX = -0.0004 ! ! A16 A(9,13,14) 119.5651 -DE/DX = 0.0007 ! ! A17 A(9,13,16) 119.8866 -DE/DX = -0.0006 ! ! A18 A(14,13,16) 114.9507 -DE/DX = -0.0007 ! ! D1 D(2,1,3,4) -167.0905 -DE/DX = 0.0012 ! ! D2 D(2,1,3,7) -14.8556 -DE/DX = -0.0004 ! ! D3 D(5,1,3,4) 28.1755 -DE/DX = 0.0022 ! ! D4 D(5,1,3,7) -179.5897 -DE/DX = 0.0007 ! ! D5 D(2,1,5,6) 168.6401 -DE/DX = 0.0002 ! ! D6 D(2,1,5,8) 13.4244 -DE/DX = 0.0004 ! ! D7 D(3,1,5,6) -26.6573 -DE/DX = -0.0008 ! ! D8 D(3,1,5,8) 178.127 -DE/DX = -0.0006 ! ! D9 D(10,9,11,12) 168.6458 -DE/DX = 0.0002 ! ! D10 D(10,9,11,15) 13.3827 -DE/DX = 0.0004 ! ! D11 D(13,9,11,12) -26.6898 -DE/DX = -0.0008 ! ! D12 D(13,9,11,15) 178.047 -DE/DX = -0.0005 ! ! D13 D(10,9,13,14) -167.165 -DE/DX = 0.0012 ! ! D14 D(10,9,13,16) -14.8648 -DE/DX = -0.0004 ! ! D15 D(11,9,13,14) 28.1395 -DE/DX = 0.0022 ! ! D16 D(11,9,13,16) -179.5603 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273126 0.892372 -0.469127 2 1 0 0.268284 -0.159645 -0.694976 3 6 0 -0.947699 1.525837 -0.294308 4 1 0 -0.990200 2.597966 -0.276019 5 6 0 1.457689 1.465874 -0.069528 6 1 0 1.545625 2.533309 -0.012744 7 1 0 -1.852059 1.042102 -0.613939 8 1 0 2.384247 0.936598 -0.191684 9 6 0 0.021689 1.882193 2.298811 10 1 0 0.022489 2.934339 2.524080 11 6 0 1.233095 1.251120 2.137496 12 1 0 1.279813 0.180452 2.094151 13 6 0 -1.169304 1.306653 1.883500 14 1 0 -1.257827 0.237739 1.851167 15 1 0 2.141721 1.736568 2.441344 16 1 0 -2.095070 1.834093 2.020481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.386453 2.116601 0.000000 4 H 2.131275 3.060020 1.073127 0.000000 5 C 1.375417 2.109071 2.416612 2.704890 0.000000 6 H 2.126079 3.057621 2.703875 2.550275 1.072556 7 H 2.135369 2.438568 1.074258 1.810443 3.380887 8 H 2.129733 2.435643 3.385203 3.762200 1.074041 9 C 2.950330 3.632171 2.791231 2.857622 2.800794 10 H 3.632043 4.471630 3.296734 2.996538 3.308019 11 C 2.800844 3.308175 3.277958 3.547125 2.228793 12 H 2.844406 2.986317 3.532224 4.076155 2.522986 13 C 2.790535 3.296244 2.200000 2.522516 3.277310 14 H 2.855893 2.994957 2.521594 3.188607 3.545619 15 H 3.560218 4.116053 4.131914 4.234973 2.616420 16 H 3.562771 4.115111 2.601870 2.660480 4.138335 6 7 8 9 10 6 H 0.000000 7 H 3.758908 0.000000 8 H 1.812400 4.258605 0.000000 9 C 2.844226 3.563817 3.560673 0.000000 10 H 2.986008 4.116024 4.116339 1.075992 0.000000 11 C 2.522939 4.139113 2.617089 1.375420 2.109085 12 H 3.169480 4.229044 2.648882 2.126190 3.057711 13 C 3.531468 2.602565 4.131713 1.386432 2.116618 14 H 4.074697 2.660236 4.233952 2.131145 3.060013 15 H 2.648146 5.076151 2.762536 2.129802 2.435702 16 H 4.228187 2.761606 5.075771 2.135521 2.438895 11 12 13 14 15 11 C 0.000000 12 H 1.072563 0.000000 13 C 2.416427 2.703863 0.000000 14 H 2.704371 2.549891 1.073061 0.000000 15 H 1.074050 1.812436 3.385100 3.761878 0.000000 16 H 3.380863 3.758962 1.074244 1.810522 4.258760 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 1.442741 -0.004215 -0.306814 2 1 0 1.804303 -0.002614 -1.320245 3 6 0 1.071837 1.208529 0.253485 4 1 0 0.907982 1.274831 1.311954 5 6 0 1.083776 -1.208053 0.253267 6 1 0 0.894802 -1.275405 1.306893 7 1 0 1.366324 2.127925 -0.217705 8 1 0 1.361308 -2.130676 -0.221398 9 6 0 -1.443076 -0.001156 0.306775 10 1 0 -1.804463 0.001325 1.320261 11 6 0 -1.086698 -1.205794 -0.253245 12 1 0 -0.897916 -1.273803 -1.306870 13 6 0 -1.068941 1.210568 -0.253528 14 1 0 -0.903953 1.276076 -1.311804 15 1 0 -1.365437 -2.127847 0.221840 16 1 0 -1.360784 2.130908 0.217430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591150 3.6352451 2.3184602 ********************************************************************** 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 -- -11.17135 -11.17061 -11.16904 -11.16834 -11.15315 Alpha occ. eigenvalues -- -11.15312 -1.08882 -1.03996 -0.93908 -0.87997 Alpha occ. eigenvalues -- -0.75771 -0.74719 -0.65302 -0.63731 -0.60312 Alpha occ. eigenvalues -- -0.57932 -0.52966 -0.51317 -0.50385 -0.49568 Alpha occ. eigenvalues -- -0.47937 -0.30440 -0.29819 Alpha virt. eigenvalues -- 0.15479 0.17072 0.28192 0.28800 0.31347 Alpha virt. eigenvalues -- 0.31831 0.32709 0.32975 0.37684 0.38191 Alpha virt. eigenvalues -- 0.38740 0.38761 0.41731 0.53991 0.53993 Alpha virt. eigenvalues -- 0.58302 0.58717 0.87433 0.88022 0.88607 Alpha virt. eigenvalues -- 0.93189 0.98269 0.99810 1.06050 1.07113 Alpha virt. eigenvalues -- 1.07203 1.08244 1.11487 1.13326 1.18107 Alpha virt. eigenvalues -- 1.24112 1.30049 1.30387 1.31647 1.33936 Alpha virt. eigenvalues -- 1.34770 1.38092 1.40368 1.41006 1.43296 Alpha virt. eigenvalues -- 1.46197 1.51217 1.60725 1.64537 1.65847 Alpha virt. eigenvalues -- 1.75711 1.85796 1.97021 2.22855 2.25981 Alpha virt. eigenvalues -- 2.65300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270941 0.405749 0.432029 -0.051644 0.450502 -0.051882 2 H 0.405749 0.463869 -0.040567 0.002181 -0.041032 0.002197 3 C 0.432029 -0.040567 5.299786 0.396383 -0.105453 0.000515 4 H -0.051644 0.002181 0.396383 0.470574 0.000653 0.001808 5 C 0.450502 -0.041032 -0.105453 0.000653 5.299926 0.397809 6 H -0.051882 0.002197 0.000515 0.001808 0.397809 0.468295 7 H -0.045963 -0.002121 0.389387 -0.023668 0.003062 -0.000014 8 H -0.046499 -0.002127 0.003019 -0.000015 0.390274 -0.023522 9 C -0.037376 0.000026 -0.035906 -0.003439 -0.034097 -0.003679 10 H 0.000026 0.000003 0.000162 0.000252 0.000095 0.000260 11 C -0.034063 0.000093 -0.016593 0.000314 0.083586 -0.010864 12 H -0.003681 0.000260 0.000305 0.000002 -0.010856 0.000492 13 C -0.035973 0.000164 0.109228 -0.011678 -0.016612 0.000306 14 H -0.003453 0.000253 -0.011710 0.000503 0.000316 0.000002 15 H 0.000465 -0.000007 0.000113 -0.000005 -0.005660 -0.000238 16 H 0.000501 -0.000007 -0.006968 -0.000214 0.000123 -0.000005 7 8 9 10 11 12 1 C -0.045963 -0.046499 -0.037376 0.000026 -0.034063 -0.003681 2 H -0.002121 -0.002127 0.000026 0.000003 0.000093 0.000260 3 C 0.389387 0.003019 -0.035906 0.000162 -0.016593 0.000305 4 H -0.023668 -0.000015 -0.003439 0.000252 0.000314 0.000002 5 C 0.003062 0.390274 -0.034097 0.000095 0.083586 -0.010856 6 H -0.000014 -0.023522 -0.003679 0.000260 -0.010864 0.000492 7 H 0.471767 -0.000058 0.000500 -0.000007 0.000123 -0.000005 8 H -0.000058 0.470138 0.000464 -0.000007 -0.005648 -0.000237 9 C 0.000500 0.000464 5.270952 0.405754 0.450512 -0.051860 10 H -0.000007 -0.000007 0.405754 0.463846 -0.041024 0.002196 11 C 0.000123 -0.005648 0.450512 -0.041024 5.299819 0.397800 12 H -0.000005 -0.000237 -0.051860 0.002196 0.397800 0.468241 13 C -0.006947 0.000114 0.432050 -0.040557 -0.105508 0.000515 14 H -0.000213 -0.000005 -0.051667 0.002181 0.000661 0.001809 15 H 0.000000 -0.000051 -0.046493 -0.002127 0.390266 -0.023516 16 H -0.000022 0.000000 -0.045930 -0.002117 0.003062 -0.000014 13 14 15 16 1 C -0.035973 -0.003453 0.000465 0.000501 2 H 0.000164 0.000253 -0.000007 -0.000007 3 C 0.109228 -0.011710 0.000113 -0.006968 4 H -0.011678 0.000503 -0.000005 -0.000214 5 C -0.016612 0.000316 -0.005660 0.000123 6 H 0.000306 0.000002 -0.000238 -0.000005 7 H -0.006947 -0.000213 0.000000 -0.000022 8 H 0.000114 -0.000005 -0.000051 0.000000 9 C 0.432050 -0.051667 -0.046493 -0.045930 10 H -0.040557 0.002181 -0.002127 -0.002117 11 C -0.105508 0.000661 0.390266 0.003062 12 H 0.000515 0.001809 -0.023516 -0.000014 13 C 5.299709 0.396397 0.003021 0.389392 14 H 0.396397 0.470542 -0.000015 -0.023643 15 H 0.003021 -0.000015 0.470101 -0.000058 16 H 0.389392 -0.023643 -0.000058 0.471661 Mulliken atomic charges: 1 1 C -0.249677 2 H 0.211066 3 C -0.413728 4 H 0.217993 5 C -0.412637 6 H 0.218519 7 H 0.214180 8 H 0.214160 9 C -0.249813 10 H 0.211063 11 C -0.412533 12 H 0.218548 13 C -0.413623 14 H 0.218042 15 H 0.214201 16 H 0.214239 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038612 3 C 0.018444 5 C 0.020042 9 C -0.038749 11 C 0.020216 13 C 0.018659 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.8218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0012 Y= -0.0025 Z= -0.0001 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9383 YY= -35.6245 ZZ= -36.5916 XY= 0.0105 XZ= -1.8996 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2202 YY= 3.0936 ZZ= 2.1266 XY= 0.0105 XZ= -1.8996 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0125 YYY= -0.2461 ZZZ= 0.0005 XYY= 0.0030 XXY= 0.2607 XXZ= 0.0014 XZZ= 0.0015 YZZ= -0.0231 YYZ= 0.0023 XYZ= 0.0563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.1215 YYYY= -307.8023 ZZZZ= -87.1305 XXXY= 0.0749 XXXZ= -13.6181 YYYX= 0.0194 YYYZ= 0.0142 ZZZX= -2.5947 ZZZY= 0.0064 XXYY= -116.8352 XXZZ= -79.2075 YYZZ= -68.7650 XXYZ= 0.0089 YYXZ= -4.1391 ZZXY= 0.0076 N-N= 2.273933241288D+02 E-N=-9.930533500910D+02 KE= 2.311082263449D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C6H10|CSY07|15-Feb-2010|0||# opt= modredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0. 2731259434,0.8923719252,-0.4691268592|H,0.2682835708,-0.1596454901,-0. 6949756973|C,-0.9476987743,1.5258366514,-0.2943080387|H,-0.9901997402, 2.5979656326,-0.2760191767|C,1.4576889779,1.465873651,-0.0695282217|H, 1.5456249408,2.5333091456,-0.0127443242|H,-1.8520585642,1.0421018512,- 0.6139386983|H,2.3842472432,0.9365983791,-0.1916840995|C,0.0216893752, 1.8821925032,2.298810947|H,0.0224892801,2.9343389974,2.5240800555|C,1. 2330954557,1.2511199039,2.1374964882|H,1.2798134698,0.1804520702,2.094 1512459|C,-1.1693036297,1.3066533605,1.8835001883|H,-1.2578273046,0.23 77385473,1.8511668204|H,2.141721246,1.7365679413,2.4413438749|H,-2.095 0698699,1.8340930004,2.0204807654||Version=IA32W-G09RevA.02|State=1-A| HF=-231.6146619|RMSD=3.633e-009|RMSF=3.657e-003|Dipole=0.0010192,-0.00 01355,-0.0003806|Quadrupole=2.233277,1.8561798,-4.0894567,-0.0747319,0 .6521494,0.6419025|PG=C01 [X(C6H10)]||@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 14:09:15 2010.