Entering Link 1 = C:\G09W\l1.exe PID= 4568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Feb-2014 ****************************************** %NoSave ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=co nver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25585 0.66853 0.28862 C 1.25588 -0.66847 0.28862 H 2.06972 1.23785 0.73374 H 2.06977 -1.23776 0.73374 C -1.25559 -0.77763 0.08429 H -2.05007 -1.16246 -0.56622 H -1.48407 -1.13658 1.09432 C -1.25563 0.77758 0.08429 H -2.05012 1.16237 -0.56622 H -1.48411 1.13652 1.09432 C 0.09766 -1.39624 -0.3485 H 0.18576 -1.33052 -1.44517 H 0.11328 -2.46545 -0.1072 C 0.0976 1.39625 -0.34851 H 0.1857 1.33053 -1.44517 H 0.11318 2.46546 -0.10721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 estimate D2E/DX2 ! ! R2 R(1,3) 1.0884 estimate D2E/DX2 ! ! R3 R(1,14) 1.509 estimate D2E/DX2 ! ! R4 R(2,4) 1.0884 estimate D2E/DX2 ! ! R5 R(2,11) 1.509 estimate D2E/DX2 ! ! R6 R(5,6) 1.0966 estimate D2E/DX2 ! ! R7 R(5,7) 1.096 estimate D2E/DX2 ! ! R8 R(5,8) 1.5552 estimate D2E/DX2 ! ! R9 R(5,11) 1.5496 estimate D2E/DX2 ! ! R10 R(8,9) 1.0966 estimate D2E/DX2 ! ! R11 R(8,10) 1.096 estimate D2E/DX2 ! ! R12 R(8,14) 1.5496 estimate D2E/DX2 ! ! R13 R(11,12) 1.1022 estimate D2E/DX2 ! ! R14 R(11,13) 1.0962 estimate D2E/DX2 ! ! R15 R(14,15) 1.1022 estimate D2E/DX2 ! ! R16 R(14,16) 1.0962 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.5378 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.834 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.6281 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.5378 estimate D2E/DX2 ! ! A5 A(1,2,11) 118.8339 estimate D2E/DX2 ! ! A6 A(4,2,11) 119.6281 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.3035 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.5439 estimate D2E/DX2 ! ! A9 A(6,5,11) 109.0824 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.1175 estimate D2E/DX2 ! ! A11 A(7,5,11) 107.9803 estimate D2E/DX2 ! ! A12 A(8,5,11) 113.5297 estimate D2E/DX2 ! ! A13 A(5,8,9) 110.5439 estimate D2E/DX2 ! ! A14 A(5,8,10) 109.1175 estimate D2E/DX2 ! ! A15 A(5,8,14) 113.5297 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.3034 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.0825 estimate D2E/DX2 ! ! A18 A(10,8,14) 107.9803 estimate D2E/DX2 ! ! A19 A(2,11,5) 111.09 estimate D2E/DX2 ! ! A20 A(2,11,12) 109.2686 estimate D2E/DX2 ! ! A21 A(2,11,13) 111.5018 estimate D2E/DX2 ! ! A22 A(5,11,12) 108.8994 estimate D2E/DX2 ! ! A23 A(5,11,13) 109.8977 estimate D2E/DX2 ! ! A24 A(12,11,13) 106.0243 estimate D2E/DX2 ! ! A25 A(1,14,8) 111.09 estimate D2E/DX2 ! ! A26 A(1,14,15) 109.2686 estimate D2E/DX2 ! ! A27 A(1,14,16) 111.5018 estimate D2E/DX2 ! ! A28 A(8,14,15) 108.8993 estimate D2E/DX2 ! ! A29 A(8,14,16) 109.8977 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0243 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,11) -179.8606 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 179.8607 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,14,8) 45.5118 estimate D2E/DX2 ! ! D6 D(2,1,14,15) -74.6592 estimate D2E/DX2 ! ! D7 D(2,1,14,16) 168.4677 estimate D2E/DX2 ! ! D8 D(3,1,14,8) -134.6248 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 105.2042 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -11.6689 estimate D2E/DX2 ! ! D11 D(1,2,11,5) -45.5119 estimate D2E/DX2 ! ! D12 D(1,2,11,12) 74.6593 estimate D2E/DX2 ! ! D13 D(1,2,11,13) -168.4677 estimate D2E/DX2 ! ! D14 D(4,2,11,5) 134.6247 estimate D2E/DX2 ! ! D15 D(4,2,11,12) -105.2041 estimate D2E/DX2 ! ! D16 D(4,2,11,13) 11.6689 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 0.0002 estimate D2E/DX2 ! ! D18 D(6,5,8,10) 116.5636 estimate D2E/DX2 ! ! D19 D(6,5,8,14) -122.9545 estimate D2E/DX2 ! ! D20 D(7,5,8,9) -116.5634 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 0.0001 estimate D2E/DX2 ! ! D22 D(7,5,8,14) 120.482 estimate D2E/DX2 ! ! D23 D(11,5,8,9) 122.9547 estimate D2E/DX2 ! ! D24 D(11,5,8,10) -120.4818 estimate D2E/DX2 ! ! D25 D(11,5,8,14) 0.0001 estimate D2E/DX2 ! ! D26 D(6,5,11,2) 166.7252 estimate D2E/DX2 ! ! D27 D(6,5,11,12) 46.3353 estimate D2E/DX2 ! ! D28 D(6,5,11,13) -69.4003 estimate D2E/DX2 ! ! D29 D(7,5,11,2) -78.1514 estimate D2E/DX2 ! ! D30 D(7,5,11,12) 161.4588 estimate D2E/DX2 ! ! D31 D(7,5,11,13) 45.7232 estimate D2E/DX2 ! ! D32 D(8,5,11,2) 42.9707 estimate D2E/DX2 ! ! D33 D(8,5,11,12) -77.4192 estimate D2E/DX2 ! ! D34 D(8,5,11,13) 166.8452 estimate D2E/DX2 ! ! D35 D(5,8,14,1) -42.9707 estimate D2E/DX2 ! ! D36 D(5,8,14,15) 77.4191 estimate D2E/DX2 ! ! D37 D(5,8,14,16) -166.8454 estimate D2E/DX2 ! ! D38 D(9,8,14,1) -166.7253 estimate D2E/DX2 ! ! D39 D(9,8,14,15) -46.3355 estimate D2E/DX2 ! ! D40 D(9,8,14,16) 69.4 estimate D2E/DX2 ! ! D41 D(10,8,14,1) 78.1513 estimate D2E/DX2 ! ! D42 D(10,8,14,15) -161.4589 estimate D2E/DX2 ! ! D43 D(10,8,14,16) -45.7234 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255853 0.668525 0.288615 2 6 0 1.255882 -0.668470 0.288618 3 1 0 2.069722 1.237851 0.733737 4 1 0 2.069775 -1.237759 0.733743 5 6 0 -1.255594 -0.777631 0.084292 6 1 0 -2.050074 -1.162461 -0.566219 7 1 0 -1.484066 -1.136579 1.094318 8 6 0 -1.255627 0.777577 0.084290 9 1 0 -2.050124 1.162372 -0.566219 10 1 0 -1.484112 1.136518 1.094316 11 6 0 0.097656 -1.396243 -0.348504 12 1 0 0.185761 -1.330524 -1.445167 13 1 0 0.113282 -2.465452 -0.107203 14 6 0 0.097596 1.396246 -0.348509 15 1 0 0.185702 1.330526 -1.445172 16 1 0 0.113176 2.465456 -0.107213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336995 0.000000 3 H 1.088416 2.120030 0.000000 4 H 2.120030 1.088415 2.475610 0.000000 5 C 2.905251 2.522137 3.942293 3.419296 0.000000 6 H 3.874584 3.450235 4.942075 4.320732 1.096566 7 H 3.378567 2.894062 4.289213 3.573519 1.095991 8 C 2.522137 2.905250 3.419295 3.942292 1.555208 9 H 3.450233 3.874584 4.320731 4.942074 2.195007 10 H 2.894059 3.378564 3.573517 4.289209 2.176312 11 C 2.451654 1.508995 3.463920 2.255134 1.549606 12 H 2.854346 2.142308 3.859207 2.881972 2.173118 13 H 3.359159 2.165953 4.271919 2.458106 2.181566 14 C 1.508994 2.451654 2.255133 3.463920 2.596956 15 H 2.142309 2.854347 2.881972 3.859208 2.976730 16 H 2.165953 3.359159 2.458106 4.271919 3.525311 6 7 8 9 10 6 H 0.000000 7 H 1.754542 0.000000 8 C 2.195007 2.176312 0.000000 9 H 2.324833 2.891882 1.096565 0.000000 10 H 2.891884 2.273097 1.095991 1.754541 0.000000 11 C 2.171359 2.156619 2.596956 3.347666 3.316413 12 H 2.408268 3.045475 2.976731 3.462118 3.914556 13 H 2.566825 2.400224 3.525311 4.248780 4.119406 14 C 3.347666 3.316415 1.549606 2.171358 2.156618 15 H 3.462115 3.914555 2.173117 2.408267 3.045475 16 H 4.248779 4.119407 2.181566 2.566823 2.400224 11 12 13 14 15 11 C 0.000000 12 H 1.102158 0.000000 13 H 1.096211 1.755979 0.000000 14 C 2.792489 2.940358 3.869262 0.000000 15 H 2.940357 2.661050 4.025525 1.102158 0.000000 16 H 3.869261 4.025525 4.930908 1.096210 1.755978 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668518 1.301578 -0.183848 2 6 0 -0.668477 1.301599 -0.183848 3 1 0 1.237839 2.150651 -0.557474 4 1 0 -1.237771 2.150689 -0.557475 5 6 0 -0.777623 -1.218147 -0.195833 6 1 0 -1.162448 -2.065531 0.384088 7 1 0 -1.136570 -1.359089 -1.221741 8 6 0 0.777585 -1.218171 -0.195834 9 1 0 1.162385 -2.065566 0.384084 10 1 0 1.136527 -1.359121 -1.221743 11 6 0 -1.396243 0.092959 0.351514 12 1 0 -1.330524 0.086614 1.451692 13 1 0 -2.465452 0.129231 0.112444 14 6 0 1.396246 0.092916 0.351514 15 1 0 1.330526 0.086571 1.451692 16 1 0 2.465456 0.129155 0.112445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6296686 4.5520213 2.5998927 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1587087199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639135025 A.U. after 13 cycles Convg = 0.5425D-09 -V/T = 2.0103 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17961 -10.17960 -10.17754 -10.17736 -10.17305 Alpha occ. eigenvalues -- -10.17219 -0.82210 -0.72989 -0.72988 -0.61393 Alpha occ. eigenvalues -- -0.58651 -0.49591 -0.48684 -0.46518 -0.39534 Alpha occ. eigenvalues -- -0.39459 -0.39062 -0.37156 -0.37050 -0.31794 Alpha occ. eigenvalues -- -0.31255 -0.29695 -0.23373 Alpha virt. eigenvalues -- 0.02865 0.08852 0.11428 0.13062 0.14741 Alpha virt. eigenvalues -- 0.15083 0.16932 0.18646 0.19223 0.20878 Alpha virt. eigenvalues -- 0.21344 0.23375 0.24723 0.25132 0.31252 Alpha virt. eigenvalues -- 0.36656 0.41644 0.50330 0.51599 0.54747 Alpha virt. eigenvalues -- 0.56722 0.58774 0.61786 0.62606 0.63004 Alpha virt. eigenvalues -- 0.64349 0.65817 0.69623 0.71036 0.72132 Alpha virt. eigenvalues -- 0.77888 0.82230 0.84965 0.85412 0.85967 Alpha virt. eigenvalues -- 0.86201 0.87893 0.88670 0.92538 0.92672 Alpha virt. eigenvalues -- 0.93742 0.94576 0.97852 0.98980 1.11717 Alpha virt. eigenvalues -- 1.14113 1.17801 1.35290 1.37711 1.39487 Alpha virt. eigenvalues -- 1.50082 1.52781 1.60792 1.66802 1.72762 Alpha virt. eigenvalues -- 1.72954 1.83137 1.88041 1.88368 1.89400 Alpha virt. eigenvalues -- 1.92194 1.97125 1.99985 2.06374 2.11696 Alpha virt. eigenvalues -- 2.17201 2.19311 2.21442 2.30540 2.30988 Alpha virt. eigenvalues -- 2.37504 2.38259 2.43862 2.47321 2.51162 Alpha virt. eigenvalues -- 2.57329 2.63448 2.66513 2.73480 2.87779 Alpha virt. eigenvalues -- 2.98295 4.11391 4.20032 4.24468 4.39963 Alpha virt. eigenvalues -- 4.46307 4.64308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871707 0.696677 0.367063 -0.042766 -0.020595 0.000702 2 C 0.696677 4.871708 -0.042766 0.367063 -0.038546 0.004511 3 H 0.367063 -0.042766 0.607161 -0.008291 -0.000088 0.000012 4 H -0.042766 0.367063 -0.008291 0.607161 0.003694 -0.000151 5 C -0.020595 -0.038546 -0.000088 0.003694 5.009999 0.365131 6 H 0.000702 0.004511 0.000012 -0.000151 0.365131 0.612339 7 H 0.001703 -0.002440 -0.000010 0.000230 0.377185 -0.038720 8 C -0.038546 -0.020595 0.003694 -0.000088 0.368943 -0.034364 9 H 0.004511 0.000702 -0.000151 0.000012 -0.034364 -0.009646 10 H -0.002440 0.001703 0.000230 -0.000010 -0.035058 0.004740 11 C -0.046265 0.387496 0.006272 -0.052566 0.374408 -0.032369 12 H -0.011041 -0.036163 -0.000163 0.003714 -0.039472 -0.005708 13 H 0.005039 -0.029714 -0.000147 -0.005576 -0.030526 -0.000013 14 C 0.387496 -0.046265 -0.052566 0.006272 -0.042028 0.002181 15 H -0.036163 -0.011041 0.003714 -0.000163 -0.004503 0.000819 16 H -0.029714 0.005039 -0.005576 -0.000147 0.004578 -0.000139 7 8 9 10 11 12 1 C 0.001703 -0.038546 0.004511 -0.002440 -0.046265 -0.011041 2 C -0.002440 -0.020595 0.000702 0.001703 0.387496 -0.036163 3 H -0.000010 0.003694 -0.000151 0.000230 0.006272 -0.000163 4 H 0.000230 -0.000088 0.000012 -0.000010 -0.052566 0.003714 5 C 0.377185 0.368943 -0.034364 -0.035058 0.374408 -0.039472 6 H -0.038720 -0.034364 -0.009646 0.004740 -0.032369 -0.005708 7 H 0.601118 -0.035058 0.004740 -0.010776 -0.038091 0.005811 8 C -0.035058 5.009999 0.365131 0.377185 -0.042029 -0.004503 9 H 0.004740 0.365131 0.612339 -0.038720 0.002181 0.000819 10 H -0.010776 0.377185 -0.038720 0.601118 0.002253 -0.000012 11 C -0.038091 -0.042029 0.002181 0.002253 5.024939 0.368788 12 H 0.005811 -0.004503 0.000819 -0.000012 0.368788 0.605616 13 H -0.006855 0.004578 -0.000139 -0.000168 0.368520 -0.039885 14 C 0.002253 0.374408 -0.032369 -0.038091 -0.021832 0.003165 15 H -0.000012 -0.039473 -0.005708 0.005811 0.003165 0.003845 16 H -0.000168 -0.030526 -0.000013 -0.006855 0.000319 -0.000103 13 14 15 16 1 C 0.005039 0.387496 -0.036163 -0.029714 2 C -0.029714 -0.046265 -0.011041 0.005039 3 H -0.000147 -0.052566 0.003714 -0.005576 4 H -0.005576 0.006272 -0.000163 -0.000147 5 C -0.030526 -0.042028 -0.004503 0.004578 6 H -0.000013 0.002181 0.000819 -0.000139 7 H -0.006855 0.002253 -0.000012 -0.000168 8 C 0.004578 0.374408 -0.039473 -0.030526 9 H -0.000139 -0.032369 -0.005708 -0.000013 10 H -0.000168 -0.038091 0.005811 -0.006855 11 C 0.368520 -0.021832 0.003165 0.000319 12 H -0.039885 0.003165 0.003845 -0.000103 13 H 0.600019 0.000319 -0.000103 -0.000002 14 C 0.000319 5.024939 0.368788 0.368520 15 H -0.000103 0.368788 0.605616 -0.039885 16 H -0.000002 0.368520 -0.039885 0.600018 Mulliken atomic charges: 1 1 C -0.107369 2 C -0.107370 3 H 0.121610 4 H 0.121610 5 C -0.258757 6 H 0.130675 7 H 0.139088 8 C -0.258757 9 H 0.130675 10 H 0.139088 11 C -0.305191 12 H 0.145292 13 H 0.134653 14 C -0.305191 15 H 0.145292 16 H 0.134653 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014241 2 C 0.014241 5 C 0.011006 8 C 0.011006 11 C -0.025247 14 C -0.025247 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 549.6427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2292 Z= 0.0711 Tot= 0.2400 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7774 YY= -38.0967 ZZ= -38.4720 XY= 0.0000 XZ= 0.0000 YZ= -0.8204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0046 YY= -0.3146 ZZ= -0.6900 XY= 0.0000 XZ= 0.0000 YZ= -0.8204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.2565 ZZZ= 1.1613 XYY= 0.0000 XXY= 1.8213 XXZ= -1.1252 XZZ= 0.0000 YZZ= -1.7483 YYZ= -1.7485 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.4793 YYYY= -328.8546 ZZZZ= -86.8850 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= -8.8973 ZZZX= 0.0000 ZZZY= 1.8202 XXYY= -108.2262 XXZZ= -70.6161 YYZZ= -71.1105 XXYZ= -1.8754 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.361587087199D+02 E-N=-1.014585734315D+03 KE= 2.322555943899D+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 0.000095985 0.000119089 -0.000125034 2 6 0.000095545 -0.000118981 -0.000125205 3 1 -0.000098673 -0.000063075 -0.000102431 4 1 -0.000098589 0.000063014 -0.000102438 5 6 -0.000023143 -0.000074256 -0.000097294 6 1 0.000033943 0.000015030 0.000005169 7 1 -0.000011342 0.000018715 -0.000086665 8 6 -0.000022765 0.000074312 -0.000096380 9 1 0.000033449 -0.000014839 0.000004679 10 1 -0.000011318 -0.000018851 -0.000086842 11 6 0.000016851 -0.000320645 0.000084030 12 1 -0.000009933 -0.000106903 0.000312009 13 1 -0.000003387 0.000256818 0.000010316 14 6 0.000016557 0.000320019 0.000083546 15 1 -0.000009820 0.000106929 0.000312055 16 1 -0.000003359 -0.000256374 0.000010486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320645 RMS 0.000124628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317573 RMS 0.000088715 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00286 0.00713 0.01250 0.01287 0.01773 Eigenvalues --- 0.02793 0.02993 0.03700 0.04491 0.04765 Eigenvalues --- 0.05127 0.05841 0.05872 0.07689 0.08425 Eigenvalues --- 0.08439 0.09117 0.09145 0.09890 0.11675 Eigenvalues --- 0.12401 0.16000 0.16000 0.19178 0.20409 Eigenvalues --- 0.21850 0.26124 0.26351 0.27595 0.29600 Eigenvalues --- 0.31041 0.33445 0.33445 0.34065 0.34065 Eigenvalues --- 0.34105 0.34105 0.34129 0.34129 0.34996 Eigenvalues --- 0.34996 0.55210 RFO step: Lambda=-1.94572480D-05 EMin= 2.86003489D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606839 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52655 0.00014 0.00000 0.00026 0.00026 2.52682 R2 2.05681 -0.00015 0.00000 -0.00043 -0.00043 2.05638 R3 2.85159 -0.00006 0.00000 -0.00016 -0.00016 2.85142 R4 2.05681 -0.00015 0.00000 -0.00042 -0.00042 2.05638 R5 2.85159 -0.00006 0.00000 -0.00016 -0.00017 2.85142 R6 2.07221 -0.00003 0.00000 -0.00010 -0.00010 2.07211 R7 2.07112 -0.00008 0.00000 -0.00024 -0.00024 2.07088 R8 2.93892 0.00013 0.00000 0.00042 0.00042 2.93934 R9 2.92833 -0.00001 0.00000 -0.00007 -0.00007 2.92826 R10 2.07221 -0.00003 0.00000 -0.00010 -0.00010 2.07211 R11 2.07112 -0.00008 0.00000 -0.00024 -0.00024 2.07088 R12 2.92833 -0.00001 0.00000 -0.00007 -0.00007 2.92826 R13 2.08278 -0.00032 0.00000 -0.00095 -0.00095 2.08183 R14 2.07154 -0.00025 0.00000 -0.00073 -0.00073 2.07081 R15 2.08278 -0.00032 0.00000 -0.00095 -0.00095 2.08183 R16 2.07154 -0.00025 0.00000 -0.00073 -0.00073 2.07081 A1 2.12123 0.00000 0.00000 -0.00113 -0.00112 2.12011 A2 2.07404 0.00004 0.00000 0.00249 0.00247 2.07652 A3 2.08790 -0.00004 0.00000 -0.00135 -0.00135 2.08656 A4 2.12123 0.00000 0.00000 -0.00113 -0.00112 2.12011 A5 2.07404 0.00004 0.00000 0.00249 0.00247 2.07652 A6 2.08790 -0.00004 0.00000 -0.00136 -0.00135 2.08656 A7 1.85535 0.00000 0.00000 -0.00050 -0.00050 1.85484 A8 1.92935 0.00006 0.00000 -0.00033 -0.00032 1.92903 A9 1.90385 -0.00003 0.00000 -0.00058 -0.00058 1.90327 A10 1.90446 -0.00008 0.00000 -0.00067 -0.00067 1.90379 A11 1.88461 0.00001 0.00000 -0.00037 -0.00036 1.88425 A12 1.98147 0.00004 0.00000 0.00227 0.00225 1.98372 A13 1.92936 0.00006 0.00000 -0.00033 -0.00032 1.92903 A14 1.90446 -0.00008 0.00000 -0.00067 -0.00067 1.90379 A15 1.98147 0.00003 0.00000 0.00227 0.00225 1.98372 A16 1.85535 0.00000 0.00000 -0.00050 -0.00050 1.85484 A17 1.90385 -0.00003 0.00000 -0.00058 -0.00058 1.90327 A18 1.88461 0.00001 0.00000 -0.00037 -0.00036 1.88425 A19 1.93889 0.00005 0.00000 0.00226 0.00225 1.94113 A20 1.90710 -0.00006 0.00000 -0.00038 -0.00038 1.90672 A21 1.94607 0.00002 0.00000 -0.00066 -0.00066 1.94541 A22 1.90065 -0.00005 0.00000 -0.00040 -0.00040 1.90025 A23 1.91808 0.00003 0.00000 -0.00042 -0.00041 1.91767 A24 1.85047 0.00000 0.00000 -0.00054 -0.00054 1.84993 A25 1.93889 0.00005 0.00000 0.00226 0.00225 1.94113 A26 1.90710 -0.00006 0.00000 -0.00038 -0.00038 1.90672 A27 1.94607 0.00002 0.00000 -0.00067 -0.00066 1.94541 A28 1.90065 -0.00005 0.00000 -0.00040 -0.00040 1.90025 A29 1.91808 0.00003 0.00000 -0.00042 -0.00041 1.91767 A30 1.85047 0.00000 0.00000 -0.00054 -0.00054 1.84993 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13916 -0.00007 0.00000 -0.00195 -0.00196 -3.14112 D3 3.13916 0.00007 0.00000 0.00195 0.00195 3.14112 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.79433 -0.00016 0.00000 -0.00886 -0.00887 0.78547 D6 -1.30305 -0.00010 0.00000 -0.00953 -0.00953 -1.31258 D7 2.94032 -0.00007 0.00000 -0.00825 -0.00825 2.93207 D8 -2.34965 -0.00010 0.00000 -0.00695 -0.00695 -2.35659 D9 1.83616 -0.00004 0.00000 -0.00762 -0.00762 1.82854 D10 -0.20366 -0.00001 0.00000 -0.00633 -0.00633 -0.20999 D11 -0.79433 0.00016 0.00000 0.00886 0.00887 -0.78547 D12 1.30305 0.00010 0.00000 0.00953 0.00953 1.31258 D13 -2.94032 0.00007 0.00000 0.00825 0.00825 -2.93207 D14 2.34965 0.00010 0.00000 0.00695 0.00695 2.35659 D15 -1.83616 0.00004 0.00000 0.00762 0.00762 -1.82854 D16 0.20366 0.00001 0.00000 0.00633 0.00633 0.20999 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03442 -0.00001 0.00000 -0.00119 -0.00119 2.03323 D19 -2.14596 -0.00003 0.00000 -0.00064 -0.00064 -2.14660 D20 -2.03441 0.00001 0.00000 0.00119 0.00119 -2.03323 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10281 -0.00002 0.00000 0.00055 0.00055 2.10336 D23 2.14596 0.00003 0.00000 0.00064 0.00064 2.14660 D24 -2.10280 0.00002 0.00000 -0.00055 -0.00055 -2.10335 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.90990 -0.00008 0.00000 -0.00773 -0.00773 2.90217 D27 0.80870 -0.00001 0.00000 -0.00840 -0.00840 0.80030 D28 -1.21126 0.00000 0.00000 -0.00730 -0.00730 -1.21856 D29 -1.36400 -0.00009 0.00000 -0.00882 -0.00882 -1.37282 D30 2.81799 -0.00002 0.00000 -0.00949 -0.00949 2.80850 D31 0.79802 -0.00001 0.00000 -0.00839 -0.00839 0.78963 D32 0.74998 -0.00016 0.00000 -0.00847 -0.00847 0.74151 D33 -1.35122 -0.00009 0.00000 -0.00914 -0.00914 -1.36036 D34 2.91200 -0.00008 0.00000 -0.00804 -0.00804 2.90396 D35 -0.74998 0.00016 0.00000 0.00846 0.00847 -0.74151 D36 1.35122 0.00009 0.00000 0.00914 0.00914 1.36036 D37 -2.91200 0.00008 0.00000 0.00804 0.00804 -2.90396 D38 -2.90991 0.00008 0.00000 0.00773 0.00773 -2.90217 D39 -0.80871 0.00001 0.00000 0.00840 0.00840 -0.80030 D40 1.21126 0.00000 0.00000 0.00730 0.00730 1.21856 D41 1.36400 0.00009 0.00000 0.00882 0.00882 1.37281 D42 -2.81799 0.00002 0.00000 0.00949 0.00949 -2.80850 D43 -0.79802 0.00001 0.00000 0.00839 0.00839 -0.78964 Item Value Threshold Converged? Maximum Force 0.000318 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.023793 0.000060 NO RMS Displacement 0.006065 0.000040 NO Predicted change in Energy=-9.815252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257467 0.668595 0.284812 2 6 0 1.257496 -0.668540 0.284815 3 1 0 2.073309 1.236762 0.727245 4 1 0 2.073362 -1.236670 0.727250 5 6 0 -1.255992 -0.777742 0.082543 6 1 0 -2.048629 -1.162222 -0.570332 7 1 0 -1.488633 -1.135959 1.091736 8 6 0 -1.256025 0.777688 0.082541 9 1 0 -2.048680 1.162133 -0.570332 10 1 0 -1.488679 1.135898 1.091734 11 6 0 0.097424 -1.399536 -0.345009 12 1 0 0.184955 -1.343115 -1.441731 13 1 0 0.112639 -2.466445 -0.095394 14 6 0 0.097364 1.399539 -0.345015 15 1 0 0.184896 1.343117 -1.441736 16 1 0 0.112533 2.466450 -0.095404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337135 0.000000 3 H 1.088191 2.119309 0.000000 4 H 2.119309 1.088191 2.473432 0.000000 5 C 2.906936 2.523977 3.944377 3.422113 0.000000 6 H 3.874717 3.450429 4.942591 4.322045 1.096514 7 H 3.383579 2.900143 4.295357 3.582011 1.095862 8 C 2.523976 2.906936 3.422113 3.944377 1.555430 9 H 3.450429 3.874718 4.322045 4.942591 2.194930 10 H 2.900141 3.383577 3.582009 4.295354 2.175920 11 C 2.453476 1.508908 3.464667 2.254018 1.549568 12 H 2.859757 2.141578 3.863431 2.877828 2.172414 13 H 3.359117 2.165115 4.270212 2.456324 2.180947 14 C 1.508907 2.453476 2.254018 3.464667 2.599024 15 H 2.141578 2.859757 2.877828 3.863432 2.982889 16 H 2.165114 3.359117 2.456324 4.270211 3.525522 6 7 8 9 10 6 H 0.000000 7 H 1.754068 0.000000 8 C 2.194930 2.175920 0.000000 9 H 2.324355 2.890909 1.096514 0.000000 10 H 2.890910 2.271857 1.095862 1.754068 0.000000 11 C 2.170859 2.156220 2.599025 3.349430 3.317888 12 H 2.404362 3.043397 2.982890 3.467669 3.919822 13 H 2.568588 2.396569 3.525522 4.250111 4.117083 14 C 3.349428 3.317889 1.549568 2.170860 2.156220 15 H 3.467665 3.919822 2.172415 2.404363 3.043398 16 H 4.250110 4.117084 2.180947 2.568587 2.396570 11 12 13 14 15 11 C 0.000000 12 H 1.101655 0.000000 13 H 1.095826 1.754914 0.000000 14 C 2.799075 2.955099 3.874065 0.000000 15 H 2.955099 2.686231 4.041116 1.101655 0.000000 16 H 3.874065 4.041116 4.932895 1.095826 1.754914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668579 1.302539 -0.181467 2 6 0 -0.668556 1.302551 -0.181468 3 1 0 1.236735 2.153042 -0.552952 4 1 0 -1.236696 2.153064 -0.552953 5 6 0 -0.777726 -1.219035 -0.193575 6 1 0 -1.162195 -2.064303 0.389562 7 1 0 -1.135941 -1.365057 -1.218890 8 6 0 0.777704 -1.219048 -0.193576 9 1 0 1.162160 -2.064324 0.389559 10 1 0 1.135915 -1.365075 -1.218892 11 6 0 -1.399537 0.093133 0.347470 12 1 0 -1.343115 0.087126 1.447663 13 1 0 -2.466446 0.129497 0.100052 14 6 0 1.399538 0.093107 0.347471 15 1 0 1.343116 0.087101 1.447664 16 1 0 2.466449 0.129452 0.100053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6236751 4.5519677 2.5938720 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0791012515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639148217 A.U. after 10 cycles Convg = 0.5437D-09 -V/T = 2.0103 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 -0.000145508 -0.000150849 0.000086916 2 6 -0.000145639 0.000150830 0.000086858 3 1 0.000079856 0.000008181 -0.000104823 4 1 0.000079871 -0.000008189 -0.000104819 5 6 0.000008635 0.000009810 -0.000016475 6 1 0.000013763 0.000012230 -0.000003908 7 1 -0.000027310 0.000031338 0.000015876 8 6 0.000008701 -0.000009792 -0.000016419 9 1 0.000013748 -0.000012230 -0.000003926 10 1 -0.000027287 -0.000031346 0.000015826 11 6 0.000011876 0.000090643 -0.000036058 12 1 0.000058221 -0.000077707 -0.000013383 13 1 0.000000553 0.000005267 0.000071893 14 6 0.000011746 -0.000090662 -0.000036111 15 1 0.000058216 0.000077710 -0.000013340 16 1 0.000000559 -0.000005233 0.000071894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150849 RMS 0.000063299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164838 RMS 0.000034344 Search for a local minimum. Step number 2 out of a maximum of 99 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 1 2 DE= -1.32D-05 DEPred=-9.82D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3781D-01 Trust test= 1.34D+00 RLast= 4.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00285 0.00363 0.01248 0.01451 0.01772 Eigenvalues --- 0.02790 0.02961 0.03685 0.04715 0.04762 Eigenvalues --- 0.05132 0.05834 0.05897 0.07711 0.08461 Eigenvalues --- 0.08471 0.09165 0.09169 0.09902 0.11694 Eigenvalues --- 0.12363 0.16000 0.16008 0.19228 0.20443 Eigenvalues --- 0.21856 0.26170 0.26363 0.27637 0.29622 Eigenvalues --- 0.30992 0.33445 0.33733 0.34061 0.34065 Eigenvalues --- 0.34105 0.34125 0.34129 0.34623 0.34996 Eigenvalues --- 0.35699 0.56005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.43899632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56008 -0.56008 Iteration 1 RMS(Cart)= 0.00602701 RMS(Int)= 0.00001915 Iteration 2 RMS(Cart)= 0.00002230 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52682 -0.00016 0.00015 -0.00051 -0.00036 2.52646 R2 2.05638 0.00002 -0.00024 0.00020 -0.00003 2.05635 R3 2.85142 -0.00007 -0.00009 -0.00029 -0.00039 2.85103 R4 2.05638 0.00002 -0.00024 0.00020 -0.00003 2.05635 R5 2.85142 -0.00007 -0.00009 -0.00030 -0.00039 2.85103 R6 2.07211 -0.00001 -0.00005 -0.00003 -0.00009 2.07203 R7 2.07088 0.00001 -0.00014 0.00011 -0.00003 2.07085 R8 2.93934 -0.00005 0.00024 -0.00040 -0.00017 2.93917 R9 2.92826 0.00000 -0.00004 0.00004 0.00000 2.92826 R10 2.07211 -0.00001 -0.00005 -0.00003 -0.00008 2.07203 R11 2.07088 0.00001 -0.00014 0.00011 -0.00003 2.07085 R12 2.92826 0.00000 -0.00004 0.00004 0.00000 2.92826 R13 2.08183 0.00001 -0.00053 0.00031 -0.00022 2.08160 R14 2.07081 0.00001 -0.00041 0.00024 -0.00017 2.07064 R15 2.08183 0.00001 -0.00053 0.00031 -0.00022 2.08160 R16 2.07081 0.00001 -0.00041 0.00024 -0.00017 2.07064 A1 2.12011 -0.00002 -0.00063 -0.00039 -0.00102 2.11909 A2 2.07652 0.00003 0.00138 0.00066 0.00202 2.07854 A3 2.08656 -0.00001 -0.00075 -0.00027 -0.00102 2.08554 A4 2.12011 -0.00002 -0.00063 -0.00039 -0.00102 2.11909 A5 2.07652 0.00003 0.00138 0.00066 0.00202 2.07854 A6 2.08656 -0.00001 -0.00075 -0.00027 -0.00102 2.08554 A7 1.85484 0.00000 -0.00028 0.00001 -0.00028 1.85457 A8 1.92903 0.00002 -0.00018 -0.00012 -0.00029 1.92874 A9 1.90327 -0.00001 -0.00032 -0.00011 -0.00043 1.90284 A10 1.90379 -0.00005 -0.00037 -0.00068 -0.00105 1.90275 A11 1.88425 0.00004 -0.00020 0.00034 0.00015 1.88440 A12 1.98372 -0.00001 0.00126 0.00054 0.00178 1.98549 A13 1.92903 0.00002 -0.00018 -0.00012 -0.00029 1.92874 A14 1.90379 -0.00005 -0.00037 -0.00068 -0.00105 1.90275 A15 1.98372 -0.00001 0.00126 0.00054 0.00178 1.98549 A16 1.85484 0.00000 -0.00028 0.00001 -0.00028 1.85457 A17 1.90327 -0.00001 -0.00032 -0.00011 -0.00043 1.90284 A18 1.88425 0.00004 -0.00020 0.00034 0.00015 1.88440 A19 1.94113 0.00001 0.00126 0.00053 0.00177 1.94290 A20 1.90672 -0.00003 -0.00021 0.00013 -0.00008 1.90664 A21 1.94541 -0.00001 -0.00037 -0.00096 -0.00132 1.94409 A22 1.90025 0.00004 -0.00023 0.00107 0.00084 1.90109 A23 1.91767 0.00000 -0.00023 -0.00061 -0.00083 1.91684 A24 1.84993 -0.00001 -0.00030 -0.00014 -0.00044 1.84949 A25 1.94113 0.00001 0.00126 0.00053 0.00177 1.94290 A26 1.90672 -0.00003 -0.00021 0.00013 -0.00008 1.90664 A27 1.94541 -0.00001 -0.00037 -0.00096 -0.00132 1.94409 A28 1.90025 0.00004 -0.00022 0.00107 0.00084 1.90109 A29 1.91767 0.00000 -0.00023 -0.00061 -0.00083 1.91684 A30 1.84993 -0.00001 -0.00030 -0.00014 -0.00044 1.84949 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14112 0.00004 -0.00110 0.00584 0.00474 -3.13638 D3 3.14112 -0.00004 0.00109 -0.00584 -0.00474 3.13638 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.78547 -0.00002 -0.00497 -0.00219 -0.00717 0.77830 D6 -1.31258 -0.00005 -0.00534 -0.00394 -0.00928 -1.32186 D7 2.93207 -0.00002 -0.00462 -0.00329 -0.00791 2.92416 D8 -2.35659 -0.00005 -0.00389 -0.00792 -0.01181 -2.36841 D9 1.82854 -0.00009 -0.00427 -0.00966 -0.01392 1.81462 D10 -0.20999 -0.00006 -0.00355 -0.00901 -0.01256 -0.22255 D11 -0.78547 0.00002 0.00497 0.00219 0.00717 -0.77830 D12 1.31258 0.00005 0.00534 0.00394 0.00928 1.32186 D13 -2.93207 0.00002 0.00462 0.00329 0.00791 -2.92416 D14 2.35659 0.00005 0.00389 0.00792 0.01181 2.36841 D15 -1.82854 0.00009 0.00427 0.00966 0.01393 -1.81462 D16 0.20999 0.00006 0.00355 0.00901 0.01256 0.22255 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03323 -0.00001 -0.00066 -0.00046 -0.00112 2.03211 D19 -2.14660 0.00000 -0.00036 -0.00015 -0.00051 -2.14711 D20 -2.03323 0.00001 0.00066 0.00046 0.00112 -2.03211 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10336 0.00001 0.00031 0.00031 0.00061 2.10397 D23 2.14660 0.00000 0.00036 0.00015 0.00051 2.14711 D24 -2.10335 -0.00001 -0.00031 -0.00031 -0.00061 -2.10396 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.90217 -0.00001 -0.00433 -0.00199 -0.00632 2.89585 D27 0.80030 -0.00001 -0.00471 -0.00317 -0.00788 0.79242 D28 -1.21856 -0.00003 -0.00409 -0.00328 -0.00737 -1.22593 D29 -1.37282 0.00001 -0.00494 -0.00186 -0.00679 -1.37961 D30 2.80850 0.00001 -0.00531 -0.00304 -0.00835 2.80015 D31 0.78963 -0.00001 -0.00470 -0.00314 -0.00784 0.78179 D32 0.74151 -0.00003 -0.00474 -0.00213 -0.00688 0.73463 D33 -1.36036 -0.00003 -0.00512 -0.00332 -0.00843 -1.36879 D34 2.90396 -0.00005 -0.00450 -0.00342 -0.00792 2.89604 D35 -0.74151 0.00003 0.00474 0.00213 0.00688 -0.73464 D36 1.36036 0.00003 0.00512 0.00332 0.00843 1.36879 D37 -2.90396 0.00005 0.00450 0.00342 0.00792 -2.89604 D38 -2.90217 0.00001 0.00433 0.00199 0.00632 -2.89585 D39 -0.80030 0.00001 0.00471 0.00317 0.00788 -0.79242 D40 1.21856 0.00003 0.00409 0.00328 0.00737 1.22593 D41 1.37281 0.00000 0.00494 0.00186 0.00679 1.37961 D42 -2.80850 -0.00001 0.00531 0.00304 0.00835 -2.80015 D43 -0.78964 0.00001 0.00470 0.00314 0.00784 -0.78179 Item Value Threshold Converged? Maximum Force 0.000165 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.022126 0.000060 NO RMS Displacement 0.006024 0.000040 NO Predicted change in Energy=-4.933084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258015 0.668500 0.283077 2 6 0 1.258044 -0.668445 0.283080 3 1 0 2.078093 1.235713 0.718808 4 1 0 2.078146 -1.235621 0.718813 5 6 0 -1.256808 -0.777697 0.080841 6 1 0 -2.047507 -1.161863 -0.574487 7 1 0 -1.493732 -1.134825 1.089409 8 6 0 -1.256841 0.777644 0.080840 9 1 0 -2.047558 1.161775 -0.574488 10 1 0 -1.493778 1.134763 1.089407 11 6 0 0.097063 -1.402011 -0.341570 12 1 0 0.185562 -1.354614 -1.438522 13 1 0 0.111855 -2.466864 -0.083686 14 6 0 0.097002 1.402013 -0.341575 15 1 0 0.185503 1.354615 -1.438528 16 1 0 0.111749 2.466869 -0.083696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336945 0.000000 3 H 1.088172 2.118527 0.000000 4 H 2.118527 1.088172 2.471334 0.000000 5 C 2.908044 2.525335 3.947453 3.426167 0.000000 6 H 3.874549 3.450442 4.943841 4.324243 1.096469 7 H 3.387369 2.905159 4.302874 3.592466 1.095848 8 C 2.525334 2.908044 3.426166 3.947452 1.555341 9 H 3.450443 3.874549 4.324243 4.943841 2.194606 10 H 2.905157 3.387366 3.592464 4.302871 2.175056 11 C 2.454590 1.508703 3.465035 2.253173 1.549569 12 H 2.864795 2.141252 3.865946 2.872304 2.172953 13 H 3.358379 2.163926 4.268392 2.454845 2.180273 14 C 1.508703 2.454590 2.253173 3.465035 2.600457 15 H 2.141252 2.864795 2.872304 3.865946 2.989230 16 H 2.163927 3.358379 2.454845 4.268392 3.525228 6 7 8 9 10 6 H 0.000000 7 H 1.753838 0.000000 8 C 2.194606 2.175056 0.000000 9 H 2.323638 2.889576 1.096469 0.000000 10 H 2.889577 2.269588 1.095848 1.753839 0.000000 11 C 2.170507 2.156320 2.600457 3.350619 3.318688 12 H 2.402146 3.042823 2.989232 3.473556 3.925252 13 H 2.570361 2.393405 3.525227 4.250997 4.114113 14 C 3.350617 3.318690 1.549569 2.170507 2.156320 15 H 3.473552 3.925252 2.172954 2.402147 3.042823 16 H 4.250995 4.114115 2.180273 2.570361 2.393406 11 12 13 14 15 11 C 0.000000 12 H 1.101537 0.000000 13 H 1.095735 1.754456 0.000000 14 C 2.804024 2.968186 3.877492 0.000000 15 H 2.968186 2.709229 4.055210 1.101537 0.000000 16 H 3.877492 4.055210 4.933733 1.095736 1.754456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668478 1.302988 -0.180323 2 6 0 -0.668468 1.302993 -0.180323 3 1 0 1.235676 2.156965 -0.545192 4 1 0 -1.235659 2.156975 -0.545192 5 6 0 -0.777675 -1.219955 -0.191334 6 1 0 -1.161826 -2.063213 0.394829 7 1 0 -1.134800 -1.370805 -1.216317 8 6 0 0.777666 -1.219960 -0.191336 9 1 0 1.161812 -2.063223 0.394826 10 1 0 1.134788 -1.370811 -1.216319 11 6 0 -1.402012 0.093364 0.343979 12 1 0 -1.354615 0.088845 1.444486 13 1 0 -2.466866 0.129878 0.088267 14 6 0 1.402012 0.093353 0.343980 15 1 0 1.354614 0.088834 1.444487 16 1 0 2.466867 0.129859 0.088269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6201514 4.5516784 2.5891380 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0211809387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.639153910 A.U. after 10 cycles Convg = 0.7947D-09 -V/T = 2.0102 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 -0.000046732 -0.000088031 0.000012573 2 6 -0.000046622 0.000088010 0.000012610 3 1 0.000054221 0.000034615 -0.000007146 4 1 0.000054201 -0.000034596 -0.000007142 5 6 0.000038353 -0.000016418 -0.000031174 6 1 -0.000008024 -0.000007256 0.000001016 7 1 0.000013449 -0.000016881 0.000016386 8 6 0.000038255 0.000016410 -0.000031454 9 1 -0.000007875 0.000007198 0.000001168 10 1 0.000013428 0.000016918 0.000016452 11 6 -0.000082496 0.000113342 0.000059914 12 1 0.000054106 -0.000010436 -0.000085776 13 1 -0.000022960 -0.000102779 0.000034186 14 6 -0.000082424 -0.000113161 0.000060053 15 1 0.000054085 0.000010431 -0.000085799 16 1 -0.000022966 0.000102635 0.000034133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113342 RMS 0.000051520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107596 RMS 0.000027037 Search for a local minimum. Step number 3 out of a maximum of 99 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 1 2 3 DE= -5.69D-06 DEPred=-4.93D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 5.00D-02 DXNew= 5.0454D-01 1.4988D-01 Trust test= 1.15D+00 RLast= 5.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00284 0.00309 0.01247 0.01433 0.01771 Eigenvalues --- 0.02788 0.02930 0.03674 0.04722 0.04760 Eigenvalues --- 0.05131 0.05826 0.05879 0.07729 0.08478 Eigenvalues --- 0.08517 0.09167 0.09182 0.09905 0.11707 Eigenvalues --- 0.12539 0.16000 0.16009 0.19267 0.20473 Eigenvalues --- 0.21860 0.26179 0.26372 0.27713 0.29640 Eigenvalues --- 0.31091 0.33445 0.33740 0.34063 0.34065 Eigenvalues --- 0.34105 0.34129 0.34137 0.34764 0.34996 Eigenvalues --- 0.36805 0.56003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.46034461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23319 -0.28927 0.05608 Iteration 1 RMS(Cart)= 0.00129465 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52646 -0.00004 -0.00010 0.00003 -0.00006 2.52640 R2 2.05635 0.00006 0.00002 0.00014 0.00016 2.05651 R3 2.85103 0.00002 -0.00008 0.00012 0.00004 2.85107 R4 2.05635 0.00006 0.00002 0.00014 0.00016 2.05651 R5 2.85103 0.00002 -0.00008 0.00012 0.00004 2.85107 R6 2.07203 0.00001 -0.00001 0.00003 0.00001 2.07204 R7 2.07085 0.00002 0.00001 0.00004 0.00004 2.07090 R8 2.93917 0.00002 -0.00006 0.00016 0.00010 2.93927 R9 2.92826 -0.00005 0.00000 -0.00024 -0.00023 2.92803 R10 2.07203 0.00001 -0.00001 0.00003 0.00001 2.07204 R11 2.07085 0.00002 0.00001 0.00004 0.00004 2.07090 R12 2.92826 -0.00005 0.00000 -0.00024 -0.00023 2.92803 R13 2.08160 0.00009 0.00000 0.00024 0.00024 2.08184 R14 2.07064 0.00011 0.00000 0.00032 0.00032 2.07096 R15 2.08160 0.00009 0.00000 0.00024 0.00024 2.08184 R16 2.07064 0.00011 0.00000 0.00032 0.00032 2.07096 A1 2.11909 0.00000 -0.00017 0.00002 -0.00016 2.11894 A2 2.07854 0.00000 0.00033 0.00010 0.00043 2.07897 A3 2.08554 -0.00001 -0.00016 -0.00011 -0.00028 2.08526 A4 2.11909 0.00000 -0.00017 0.00002 -0.00016 2.11894 A5 2.07854 0.00000 0.00033 0.00010 0.00043 2.07897 A6 2.08554 -0.00001 -0.00016 -0.00011 -0.00028 2.08526 A7 1.85457 0.00000 -0.00004 -0.00004 -0.00007 1.85449 A8 1.92874 0.00000 -0.00005 0.00014 0.00009 1.92884 A9 1.90284 0.00000 -0.00007 0.00010 0.00004 1.90287 A10 1.90275 0.00001 -0.00021 0.00006 -0.00014 1.90260 A11 1.88440 -0.00002 0.00005 -0.00042 -0.00037 1.88403 A12 1.98549 0.00000 0.00029 0.00012 0.00041 1.98590 A13 1.92874 0.00000 -0.00005 0.00014 0.00009 1.92884 A14 1.90275 0.00001 -0.00021 0.00006 -0.00014 1.90260 A15 1.98549 0.00000 0.00029 0.00012 0.00041 1.98590 A16 1.85457 0.00000 -0.00004 -0.00004 -0.00007 1.85449 A17 1.90284 0.00000 -0.00007 0.00010 0.00004 1.90287 A18 1.88440 -0.00002 0.00005 -0.00042 -0.00037 1.88403 A19 1.94290 -0.00001 0.00029 0.00005 0.00034 1.94324 A20 1.90664 -0.00002 0.00000 -0.00031 -0.00031 1.90633 A21 1.94409 0.00002 -0.00027 0.00021 -0.00006 1.94403 A22 1.90109 0.00004 0.00022 0.00030 0.00052 1.90161 A23 1.91684 -0.00002 -0.00017 -0.00021 -0.00038 1.91646 A24 1.84949 0.00000 -0.00007 -0.00004 -0.00011 1.84939 A25 1.94290 -0.00001 0.00029 0.00005 0.00034 1.94324 A26 1.90664 -0.00002 0.00000 -0.00031 -0.00031 1.90633 A27 1.94409 0.00002 -0.00027 0.00021 -0.00006 1.94403 A28 1.90109 0.00004 0.00022 0.00030 0.00052 1.90161 A29 1.91684 -0.00002 -0.00017 -0.00021 -0.00038 1.91646 A30 1.84949 0.00000 -0.00007 -0.00004 -0.00011 1.84939 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13638 0.00001 0.00121 0.00012 0.00134 -3.13504 D3 3.13638 -0.00001 -0.00121 -0.00012 -0.00134 3.13504 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.77830 0.00000 -0.00117 -0.00036 -0.00154 0.77676 D6 -1.32186 -0.00002 -0.00163 -0.00056 -0.00219 -1.32405 D7 2.92416 -0.00001 -0.00138 -0.00045 -0.00183 2.92232 D8 -2.36841 0.00000 -0.00236 -0.00049 -0.00285 -2.37126 D9 1.81462 -0.00003 -0.00282 -0.00068 -0.00350 1.81111 D10 -0.22255 -0.00002 -0.00257 -0.00057 -0.00315 -0.22570 D11 -0.77830 0.00000 0.00117 0.00036 0.00154 -0.77676 D12 1.32186 0.00002 0.00163 0.00056 0.00219 1.32405 D13 -2.92416 0.00001 0.00138 0.00045 0.00183 -2.92232 D14 2.36841 0.00000 0.00236 0.00049 0.00285 2.37126 D15 -1.81462 0.00003 0.00282 0.00068 0.00350 -1.81111 D16 0.22255 0.00002 0.00257 0.00057 0.00315 0.22570 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03211 0.00001 -0.00019 0.00007 -0.00012 2.03199 D19 -2.14711 -0.00001 -0.00008 -0.00034 -0.00042 -2.14753 D20 -2.03211 -0.00001 0.00019 -0.00007 0.00012 -2.03199 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10397 -0.00001 0.00011 -0.00041 -0.00030 2.10367 D23 2.14711 0.00001 0.00008 0.00034 0.00042 2.14753 D24 -2.10396 0.00001 -0.00011 0.00041 0.00030 -2.10367 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.89585 0.00000 -0.00104 0.00002 -0.00102 2.89483 D27 0.79242 0.00001 -0.00137 0.00018 -0.00119 0.79123 D28 -1.22593 0.00000 -0.00131 0.00017 -0.00114 -1.22707 D29 -1.37961 0.00000 -0.00109 -0.00019 -0.00128 -1.38089 D30 2.80015 0.00001 -0.00142 -0.00004 -0.00145 2.79870 D31 0.78179 0.00000 -0.00136 -0.00004 -0.00140 0.78039 D32 0.73463 0.00000 -0.00113 -0.00033 -0.00146 0.73317 D33 -1.36879 0.00001 -0.00145 -0.00017 -0.00163 -1.37042 D34 2.89604 0.00000 -0.00140 -0.00018 -0.00158 2.89446 D35 -0.73464 0.00000 0.00113 0.00033 0.00146 -0.73318 D36 1.36879 -0.00001 0.00145 0.00017 0.00163 1.37042 D37 -2.89604 0.00000 0.00140 0.00018 0.00158 -2.89446 D38 -2.89585 0.00000 0.00104 -0.00002 0.00102 -2.89483 D39 -0.79242 -0.00001 0.00137 -0.00018 0.00119 -0.79124 D40 1.22593 0.00000 0.00131 -0.00017 0.00114 1.22707 D41 1.37961 0.00000 0.00109 0.00019 0.00128 1.38089 D42 -2.80015 -0.00001 0.00142 0.00004 0.00145 -2.79870 D43 -0.78179 0.00000 0.00136 0.00004 0.00140 -0.78039 Item Value Threshold Converged? Maximum Force 0.000108 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.004797 0.000060 NO RMS Displacement 0.001295 0.000040 NO Predicted change in Energy=-3.311221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258020 0.668483 0.282838 2 6 0 1.258048 -0.668428 0.282841 3 1 0 2.079137 1.235595 0.716951 4 1 0 2.079190 -1.235502 0.716956 5 6 0 -1.256988 -0.777723 0.080366 6 1 0 -2.047403 -1.161988 -0.575259 7 1 0 -1.494452 -1.134711 1.088881 8 6 0 -1.257021 0.777670 0.080364 9 1 0 -2.047454 1.161899 -0.575260 10 1 0 -1.494498 1.134649 1.088880 11 6 0 0.096876 -1.402568 -0.340828 12 1 0 0.186071 -1.357106 -1.437932 13 1 0 0.111280 -2.467163 -0.081147 14 6 0 0.096816 1.402571 -0.340833 15 1 0 0.186012 1.357107 -1.437937 16 1 0 0.111174 2.467168 -0.081157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336912 0.000000 3 H 1.088257 2.118476 0.000000 4 H 2.118476 1.088257 2.471097 0.000000 5 C 2.908225 2.525539 3.948217 3.427082 0.000000 6 H 3.874633 3.450500 4.944345 4.324812 1.096476 7 H 3.387819 2.905750 4.304326 3.594358 1.095871 8 C 2.525539 2.908224 3.427081 3.948217 1.555393 9 H 3.450500 3.874633 4.324812 4.944345 2.194725 10 H 2.905748 3.387816 3.594356 4.304323 2.175013 11 C 2.454886 1.508723 3.465279 2.253084 1.549446 12 H 2.865857 2.141138 3.866434 2.870929 2.173322 13 H 3.358538 2.164027 4.268470 2.454920 2.180011 14 C 1.508723 2.454886 2.253084 3.465279 2.600745 15 H 2.141138 2.865857 2.870929 3.866434 2.990818 16 H 2.164027 3.358538 2.454920 4.268470 3.525234 6 7 8 9 10 6 H 0.000000 7 H 1.753814 0.000000 8 C 2.194725 2.175013 0.000000 9 H 2.323888 2.889567 1.096476 0.000000 10 H 2.889568 2.269360 1.095871 1.753814 0.000000 11 C 2.170431 2.155955 2.600745 3.351060 3.318736 12 H 2.402224 3.042763 2.990820 3.475374 3.926567 13 H 2.570513 2.392231 3.525234 4.251397 4.113458 14 C 3.351058 3.318737 1.549445 2.170431 2.155955 15 H 3.475370 3.926567 2.173322 2.402226 3.042763 16 H 4.251395 4.113460 2.180011 2.570513 2.392232 11 12 13 14 15 11 C 0.000000 12 H 1.101662 0.000000 13 H 1.095903 1.754619 0.000000 14 C 2.805139 2.971095 3.878464 0.000000 15 H 2.971095 2.714213 4.058511 1.101662 0.000000 16 H 3.878464 4.058511 4.934331 1.095903 1.754619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668465 1.303042 -0.180118 2 6 0 -0.668446 1.303051 -0.180119 3 1 0 1.235564 2.157903 -0.543318 4 1 0 -1.235533 2.157921 -0.543318 5 6 0 -0.777705 -1.220101 -0.190819 6 1 0 -1.161958 -2.063079 0.395694 7 1 0 -1.134691 -1.371530 -1.215790 8 6 0 0.777688 -1.220111 -0.190821 9 1 0 1.161929 -2.063097 0.395690 10 1 0 1.134669 -1.371543 -1.215792 11 6 0 -1.402569 0.093336 0.343233 12 1 0 -1.357107 0.089537 1.443951 13 1 0 -2.467164 0.129608 0.085697 14 6 0 1.402570 0.093315 0.343234 15 1 0 1.357107 0.089516 1.443951 16 1 0 2.467166 0.129572 0.085699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6190573 4.5518751 2.5881131 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0055720647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. SCF Done: E(RB3LYP) = -234.639154282 A.U. after 8 cycles Convg = 0.8232D-09 -V/T = 2.0103 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 0.000002055 -0.000022059 0.000010676 2 6 0.000002105 0.000022055 0.000010700 3 1 0.000004895 0.000002360 -0.000003081 4 1 0.000004887 -0.000002356 -0.000003082 5 6 0.000015110 0.000002934 -0.000003641 6 1 -0.000003619 0.000005098 0.000001493 7 1 -0.000002548 0.000001280 0.000006163 8 6 0.000015081 -0.000002940 -0.000003695 9 1 -0.000003602 -0.000005104 0.000001514 10 1 -0.000002550 -0.000001271 0.000006184 11 6 -0.000034306 0.000026799 0.000003480 12 1 0.000018200 -0.000006035 -0.000014414 13 1 0.000000184 -0.000008479 -0.000000690 14 6 -0.000034262 -0.000026773 0.000003516 15 1 0.000018192 0.000006033 -0.000014428 16 1 0.000000178 0.000008458 -0.000000697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034306 RMS 0.000012135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022498 RMS 0.000006087 Search for a local minimum. Step number 4 out of a maximum of 99 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 1 2 3 4 DE= -3.72D-07 DEPred=-3.31D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00284 0.00318 0.01246 0.01351 0.01771 Eigenvalues --- 0.02787 0.02931 0.03672 0.04717 0.04759 Eigenvalues --- 0.05128 0.05824 0.05905 0.07733 0.08483 Eigenvalues --- 0.08607 0.08976 0.09185 0.09824 0.11710 Eigenvalues --- 0.12315 0.15999 0.16006 0.19276 0.20479 Eigenvalues --- 0.21874 0.26234 0.26374 0.27644 0.29644 Eigenvalues --- 0.31063 0.33445 0.33696 0.34062 0.34065 Eigenvalues --- 0.34105 0.34129 0.34168 0.34496 0.34996 Eigenvalues --- 0.35472 0.55748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.08942 -0.06901 -0.05760 0.03719 Iteration 1 RMS(Cart)= 0.00007265 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52640 -0.00002 -0.00002 -0.00001 -0.00003 2.52636 R2 2.05651 0.00000 0.00003 -0.00002 0.00001 2.05652 R3 2.85107 0.00001 0.00000 0.00003 0.00003 2.85110 R4 2.05651 0.00000 0.00003 -0.00002 0.00001 2.05652 R5 2.85107 0.00001 0.00000 0.00003 0.00003 2.85110 R6 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07090 0.00001 0.00001 0.00001 0.00002 2.07091 R8 2.93927 -0.00002 -0.00001 -0.00006 -0.00007 2.93920 R9 2.92803 -0.00001 -0.00002 -0.00004 -0.00005 2.92797 R10 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R11 2.07090 0.00001 0.00001 0.00001 0.00002 2.07091 R12 2.92803 -0.00001 -0.00002 -0.00004 -0.00005 2.92797 R13 2.08184 0.00002 0.00005 0.00000 0.00005 2.08189 R14 2.07096 0.00001 0.00005 -0.00002 0.00003 2.07099 R15 2.08184 0.00002 0.00005 0.00000 0.00005 2.08189 R16 2.07096 0.00001 0.00005 -0.00002 0.00003 2.07099 A1 2.11894 0.00000 0.00001 0.00002 0.00002 2.11896 A2 2.07897 0.00000 -0.00001 -0.00002 -0.00003 2.07894 A3 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A4 2.11894 0.00000 0.00001 0.00002 0.00002 2.11896 A5 2.07897 0.00000 -0.00001 -0.00002 -0.00003 2.07894 A6 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A7 1.85449 0.00000 0.00001 -0.00001 0.00000 1.85449 A8 1.92884 -0.00001 0.00001 -0.00004 -0.00003 1.92881 A9 1.90287 0.00001 0.00002 0.00006 0.00007 1.90295 A10 1.90260 0.00000 -0.00001 -0.00002 -0.00003 1.90257 A11 1.88403 0.00000 -0.00002 0.00001 0.00000 1.88403 A12 1.98590 0.00000 -0.00001 0.00000 -0.00001 1.98589 A13 1.92884 -0.00001 0.00001 -0.00004 -0.00003 1.92881 A14 1.90260 0.00000 -0.00001 -0.00002 -0.00003 1.90257 A15 1.98590 0.00000 -0.00001 0.00000 -0.00001 1.98589 A16 1.85449 0.00000 0.00001 -0.00001 0.00000 1.85449 A17 1.90287 0.00001 0.00002 0.00006 0.00007 1.90295 A18 1.88403 0.00000 -0.00002 0.00001 0.00000 1.88403 A19 1.94324 0.00000 -0.00002 0.00002 0.00001 1.94324 A20 1.90633 -0.00001 -0.00002 -0.00008 -0.00009 1.90624 A21 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94402 A22 1.90161 0.00001 0.00008 0.00011 0.00019 1.90179 A23 1.91646 0.00000 -0.00004 0.00001 -0.00003 1.91643 A24 1.84939 0.00000 0.00000 -0.00006 -0.00006 1.84933 A25 1.94324 0.00000 -0.00002 0.00002 0.00001 1.94324 A26 1.90633 -0.00001 -0.00002 -0.00008 -0.00009 1.90624 A27 1.94403 0.00000 -0.00001 0.00000 -0.00001 1.94402 A28 1.90161 0.00001 0.00008 0.00011 0.00019 1.90180 A29 1.91646 0.00000 -0.00004 0.00001 -0.00003 1.91643 A30 1.84939 0.00000 0.00000 -0.00006 -0.00006 1.84933 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13504 0.00000 0.00029 -0.00005 0.00024 -3.13480 D3 3.13504 0.00000 -0.00029 0.00005 -0.00024 3.13480 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.77676 0.00000 0.00005 -0.00001 0.00004 0.77680 D6 -1.32405 -0.00001 -0.00003 -0.00010 -0.00013 -1.32419 D7 2.92232 0.00000 -0.00002 0.00002 0.00000 2.92232 D8 -2.37126 0.00000 -0.00024 0.00004 -0.00019 -2.37145 D9 1.81111 -0.00001 -0.00031 -0.00005 -0.00037 1.81074 D10 -0.22570 0.00000 -0.00030 0.00007 -0.00023 -0.22593 D11 -0.77676 0.00000 -0.00005 0.00001 -0.00004 -0.77680 D12 1.32405 0.00001 0.00003 0.00010 0.00013 1.32419 D13 -2.92232 0.00000 0.00002 -0.00002 0.00000 -2.92232 D14 2.37126 0.00000 0.00024 -0.00004 0.00019 2.37145 D15 -1.81111 0.00001 0.00031 0.00005 0.00037 -1.81074 D16 0.22570 0.00000 0.00030 -0.00007 0.00023 0.22593 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03199 0.00000 0.00001 -0.00005 -0.00004 2.03196 D19 -2.14753 0.00000 -0.00002 -0.00004 -0.00007 -2.14759 D20 -2.03199 0.00000 -0.00001 0.00005 0.00004 -2.03195 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10367 0.00000 -0.00003 0.00000 -0.00003 2.10364 D23 2.14753 0.00000 0.00002 0.00004 0.00007 2.14760 D24 -2.10367 0.00000 0.00003 0.00000 0.00003 -2.10364 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.89483 0.00000 0.00007 -0.00001 0.00006 2.89489 D27 0.79123 0.00000 0.00005 0.00000 0.00005 0.79128 D28 -1.22707 0.00000 0.00002 0.00001 0.00003 -1.22704 D29 -1.38089 0.00000 0.00007 0.00002 0.00009 -1.38080 D30 2.79870 0.00000 0.00005 0.00003 0.00008 2.79878 D31 0.78039 0.00000 0.00003 0.00004 0.00006 0.78045 D32 0.73317 0.00001 0.00004 0.00001 0.00005 0.73322 D33 -1.37042 0.00001 0.00002 0.00002 0.00004 -1.37038 D34 2.89446 0.00000 0.00000 0.00002 0.00002 2.89448 D35 -0.73318 -0.00001 -0.00004 -0.00001 -0.00005 -0.73323 D36 1.37042 -0.00001 -0.00002 -0.00002 -0.00004 1.37038 D37 -2.89446 0.00000 0.00000 -0.00002 -0.00002 -2.89448 D38 -2.89483 0.00000 -0.00007 0.00001 -0.00006 -2.89489 D39 -0.79124 0.00000 -0.00005 0.00000 -0.00005 -0.79128 D40 1.22707 0.00000 -0.00002 -0.00001 -0.00003 1.22704 D41 1.38089 0.00000 -0.00007 -0.00002 -0.00009 1.38080 D42 -2.79870 0.00000 -0.00005 -0.00003 -0.00008 -2.79878 D43 -0.78039 0.00000 -0.00003 -0.00004 -0.00006 -0.78046 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000325 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-1.326681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257989 0.668475 0.282909 2 6 0 1.258018 -0.668419 0.282911 3 1 0 2.079185 1.235611 0.716857 4 1 0 2.079238 -1.235519 0.716862 5 6 0 -1.257007 -0.777706 0.080354 6 1 0 -2.047470 -1.161939 -0.575232 7 1 0 -1.494453 -1.134665 1.088894 8 6 0 -1.257040 0.777652 0.080352 9 1 0 -2.047520 1.161850 -0.575233 10 1 0 -1.494499 1.134603 1.088892 11 6 0 0.096839 -1.402526 -0.340824 12 1 0 0.186243 -1.357114 -1.437940 13 1 0 0.111214 -2.467140 -0.081147 14 6 0 0.096779 1.402529 -0.340830 15 1 0 0.186184 1.357116 -1.437945 16 1 0 0.111108 2.467144 -0.081157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336894 0.000000 3 H 1.088263 2.118480 0.000000 4 H 2.118480 1.088263 2.471130 0.000000 5 C 2.908207 2.525534 3.948260 3.427136 0.000000 6 H 3.874645 3.450539 4.944392 4.324885 1.096476 7 H 3.387752 2.905699 4.304359 3.594418 1.095881 8 C 2.525533 2.908207 3.427136 3.948259 1.555357 9 H 3.450539 3.874646 4.324885 4.944393 2.194671 10 H 2.905697 3.387749 3.594416 4.304356 2.174966 11 C 2.454863 1.508739 3.465278 2.253108 1.549417 12 H 2.865828 2.141105 3.866342 2.870781 2.173454 13 H 3.358527 2.164045 4.268498 2.454959 2.179977 14 C 1.508739 2.454863 2.253108 3.465278 2.600683 15 H 2.141105 2.865828 2.870782 3.866342 2.990902 16 H 2.164045 3.358527 2.454959 4.268498 3.525177 6 7 8 9 10 6 H 0.000000 7 H 1.753821 0.000000 8 C 2.194671 2.174966 0.000000 9 H 2.323790 2.889496 1.096476 0.000000 10 H 2.889497 2.269268 1.095881 1.753821 0.000000 11 C 2.170459 2.155935 2.600683 3.351008 3.318655 12 H 2.402464 3.042879 2.990903 3.475507 3.926631 13 H 2.570522 2.392206 3.525177 4.251332 4.113375 14 C 3.351006 3.318657 1.549416 2.170459 2.155935 15 H 3.475503 3.926631 2.173454 2.402465 3.042879 16 H 4.251331 4.113378 2.179977 2.570521 2.392207 11 12 13 14 15 11 C 0.000000 12 H 1.101689 0.000000 13 H 1.095920 1.754615 0.000000 14 C 2.805055 2.971075 3.878399 0.000000 15 H 2.971074 2.714230 4.058504 1.101689 0.000000 16 H 3.878399 4.058504 4.934283 1.095920 1.754615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668456 1.303036 -0.180167 2 6 0 -0.668438 1.303045 -0.180167 3 1 0 1.235580 2.157964 -0.543189 4 1 0 -1.235550 2.157982 -0.543190 5 6 0 -0.777687 -1.220102 -0.190803 6 1 0 -1.161908 -2.063128 0.395661 7 1 0 -1.134644 -1.371503 -1.215798 8 6 0 0.777670 -1.220113 -0.190804 9 1 0 1.161881 -2.063145 0.395657 10 1 0 1.134624 -1.371516 -1.215800 11 6 0 -1.402527 0.093314 0.343242 12 1 0 -1.357115 0.089715 1.443989 13 1 0 -2.467141 0.129560 0.085708 14 6 0 1.402528 0.093294 0.343243 15 1 0 1.357115 0.089695 1.443989 16 1 0 2.467143 0.129525 0.085709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192247 4.5518418 2.5881643 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0067944100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. SCF Done: E(RB3LYP) = -234.639154297 A.U. after 7 cycles Convg = 0.4416D-09 -V/T = 2.0103 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 0.000003965 -0.000001556 0.000003623 2 6 0.000003977 0.000001557 0.000003627 3 1 -0.000001182 0.000000320 0.000000203 4 1 -0.000001183 -0.000000319 0.000000203 5 6 0.000007652 -0.000004472 -0.000002689 6 1 -0.000000133 -0.000000600 -0.000000258 7 1 -0.000000118 -0.000001903 -0.000000829 8 6 0.000007648 0.000004469 -0.000002686 9 1 -0.000000134 0.000000599 -0.000000259 10 1 -0.000000116 0.000001903 -0.000000830 11 6 -0.000013147 0.000000316 0.000000919 12 1 0.000001283 -0.000000409 0.000000308 13 1 0.000001671 0.000000084 -0.000001280 14 6 -0.000013136 -0.000000318 0.000000920 15 1 0.000001281 0.000000409 0.000000308 16 1 0.000001670 -0.000000082 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013147 RMS 0.000003555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008000 RMS 0.000001614 Search for a local minimum. Step number 5 out of a maximum of 99 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 1 2 3 4 5 DE= -1.45D-08 DEPred=-1.33D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.03D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00284 0.00313 0.01246 0.01281 0.01771 Eigenvalues --- 0.02787 0.02943 0.03672 0.04731 0.04760 Eigenvalues --- 0.05129 0.05823 0.05823 0.07733 0.08260 Eigenvalues --- 0.08483 0.08992 0.09186 0.09983 0.11710 Eigenvalues --- 0.12028 0.15999 0.16005 0.19275 0.20478 Eigenvalues --- 0.21914 0.25338 0.26374 0.28087 0.29644 Eigenvalues --- 0.30834 0.33445 0.33811 0.34065 0.34067 Eigenvalues --- 0.34105 0.34129 0.34223 0.34581 0.34996 Eigenvalues --- 0.35890 0.56084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03162 -0.01475 -0.02588 0.00827 0.00074 Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52636 0.00000 0.00000 0.00000 0.00000 2.52636 R2 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R3 2.85110 0.00000 0.00001 0.00001 0.00002 2.85112 R4 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R5 2.85110 0.00000 0.00001 0.00001 0.00002 2.85112 R6 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07091 0.00000 0.00000 0.00000 0.00000 2.07092 R8 2.93920 0.00001 0.00000 0.00002 0.00002 2.93921 R9 2.92797 -0.00001 -0.00001 -0.00003 -0.00003 2.92794 R10 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R11 2.07091 0.00000 0.00000 0.00000 0.00000 2.07092 R12 2.92797 -0.00001 -0.00001 -0.00003 -0.00003 2.92794 R13 2.08189 0.00000 0.00001 -0.00001 0.00000 2.08189 R14 2.07099 0.00000 0.00001 -0.00001 0.00000 2.07099 R15 2.08189 0.00000 0.00001 -0.00001 0.00000 2.08189 R16 2.07099 0.00000 0.00001 -0.00001 0.00000 2.07099 A1 2.11896 0.00000 0.00001 0.00001 0.00001 2.11898 A2 2.07894 0.00000 -0.00001 0.00000 -0.00002 2.07892 A3 2.08527 0.00000 0.00001 0.00000 0.00000 2.08527 A4 2.11896 0.00000 0.00001 0.00001 0.00001 2.11898 A5 2.07894 0.00000 -0.00001 0.00000 -0.00002 2.07892 A6 2.08527 0.00000 0.00001 0.00000 0.00000 2.08527 A7 1.85449 0.00000 0.00000 -0.00001 -0.00001 1.85449 A8 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A9 1.90295 0.00000 0.00001 0.00000 0.00000 1.90295 A10 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A11 1.88403 0.00000 -0.00001 0.00000 -0.00001 1.88402 A12 1.98589 0.00000 -0.00001 0.00000 -0.00001 1.98588 A13 1.92881 0.00000 0.00000 0.00000 0.00000 1.92881 A14 1.90257 0.00000 0.00001 0.00001 0.00002 1.90259 A15 1.98589 0.00000 -0.00001 0.00000 -0.00001 1.98588 A16 1.85449 0.00000 0.00000 -0.00001 -0.00001 1.85449 A17 1.90295 0.00000 0.00001 0.00000 0.00000 1.90295 A18 1.88403 0.00000 -0.00001 0.00000 -0.00001 1.88402 A19 1.94324 0.00000 -0.00001 0.00000 -0.00002 1.94323 A20 1.90624 0.00000 -0.00001 0.00000 -0.00001 1.90623 A21 1.94402 0.00000 0.00001 -0.00001 0.00000 1.94402 A22 1.90179 0.00000 0.00001 0.00000 0.00001 1.90181 A23 1.91643 0.00000 0.00000 0.00002 0.00002 1.91645 A24 1.84933 0.00000 0.00000 -0.00001 -0.00001 1.84932 A25 1.94324 0.00000 -0.00001 0.00000 -0.00002 1.94323 A26 1.90624 0.00000 -0.00001 0.00000 -0.00001 1.90623 A27 1.94402 0.00000 0.00001 -0.00001 0.00000 1.94402 A28 1.90180 0.00000 0.00001 0.00000 0.00001 1.90181 A29 1.91643 0.00000 0.00000 0.00002 0.00002 1.91645 A30 1.84933 0.00000 0.00000 -0.00001 -0.00001 1.84932 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13480 0.00000 -0.00001 0.00003 0.00002 -3.13478 D3 3.13480 0.00000 0.00001 -0.00003 -0.00002 3.13478 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.77680 0.00000 0.00005 0.00001 0.00005 0.77686 D6 -1.32419 0.00000 0.00005 0.00000 0.00005 -1.32413 D7 2.92232 0.00000 0.00005 0.00002 0.00007 2.92239 D8 -2.37145 0.00000 0.00006 -0.00002 0.00004 -2.37141 D9 1.81074 0.00000 0.00006 -0.00002 0.00004 1.81078 D10 -0.22593 0.00000 0.00006 0.00000 0.00005 -0.22588 D11 -0.77680 0.00000 -0.00005 -0.00001 -0.00005 -0.77686 D12 1.32419 0.00000 -0.00005 0.00000 -0.00005 1.32413 D13 -2.92232 0.00000 -0.00005 -0.00002 -0.00007 -2.92239 D14 2.37145 0.00000 -0.00006 0.00002 -0.00004 2.37141 D15 -1.81074 0.00000 -0.00006 0.00002 -0.00004 -1.81078 D16 0.22593 0.00000 -0.00006 0.00000 -0.00005 0.22588 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03196 0.00000 0.00001 0.00000 0.00001 2.03196 D19 -2.14759 0.00000 0.00000 0.00000 0.00000 -2.14759 D20 -2.03195 0.00000 -0.00001 0.00000 -0.00001 -2.03196 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10364 0.00000 -0.00001 0.00001 -0.00001 2.10363 D23 2.14760 0.00000 0.00000 0.00000 0.00000 2.14760 D24 -2.10364 0.00000 0.00001 -0.00001 0.00001 -2.10363 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.89489 0.00000 0.00005 0.00000 0.00005 2.89494 D27 0.79128 0.00000 0.00006 0.00001 0.00006 0.79135 D28 -1.22704 0.00000 0.00005 0.00000 0.00006 -1.22699 D29 -1.38080 0.00000 0.00005 -0.00001 0.00004 -1.38076 D30 2.79878 0.00000 0.00006 -0.00001 0.00005 2.79883 D31 0.78045 0.00000 0.00006 -0.00001 0.00005 0.78050 D32 0.73322 0.00000 0.00005 0.00001 0.00005 0.73328 D33 -1.37038 0.00000 0.00006 0.00001 0.00006 -1.37032 D34 2.89448 0.00000 0.00005 0.00001 0.00006 2.89453 D35 -0.73323 0.00000 -0.00005 -0.00001 -0.00005 -0.73328 D36 1.37038 0.00000 -0.00006 -0.00001 -0.00006 1.37032 D37 -2.89448 0.00000 -0.00005 -0.00001 -0.00006 -2.89454 D38 -2.89489 0.00000 -0.00005 0.00000 -0.00005 -2.89494 D39 -0.79128 0.00000 -0.00006 -0.00001 -0.00006 -0.79135 D40 1.22704 0.00000 -0.00005 0.00000 -0.00006 1.22699 D41 1.38080 0.00000 -0.00005 0.00001 -0.00004 1.38075 D42 -2.79878 0.00000 -0.00006 0.00001 -0.00005 -2.79884 D43 -0.78046 0.00000 -0.00006 0.00001 -0.00005 -0.78050 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000158 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-7.445048D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257976 0.668475 0.282938 2 6 0 1.258004 -0.668420 0.282941 3 1 0 2.079156 1.235624 0.716896 4 1 0 2.079209 -1.235531 0.716902 5 6 0 -1.256999 -0.777710 0.080363 6 1 0 -2.047476 -1.161946 -0.575203 7 1 0 -1.494414 -1.134689 1.088905 8 6 0 -1.257032 0.777656 0.080362 9 1 0 -2.047527 1.161857 -0.575204 10 1 0 -1.494460 1.134627 1.088903 11 6 0 0.096830 -1.402509 -0.340843 12 1 0 0.186249 -1.357039 -1.437956 13 1 0 0.111219 -2.467138 -0.081231 14 6 0 0.096769 1.402512 -0.340848 15 1 0 0.186190 1.357040 -1.437961 16 1 0 0.111113 2.467142 -0.081241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336894 0.000000 3 H 1.088262 2.118487 0.000000 4 H 2.118487 1.088262 2.471155 0.000000 5 C 2.908192 2.525514 3.948242 3.427107 0.000000 6 H 3.874643 3.450534 4.944386 4.324868 1.096476 7 H 3.387718 2.905649 4.304321 3.594348 1.095882 8 C 2.525514 2.908192 3.427107 3.948241 1.555366 9 H 3.450534 3.874644 4.324867 4.944387 2.194681 10 H 2.905646 3.387715 3.594346 4.304317 2.174988 11 C 2.454860 1.508748 3.465281 2.253116 1.549400 12 H 2.865795 2.141107 3.866314 2.870797 2.173449 13 H 3.358532 2.164053 4.268515 2.454965 2.179977 14 C 1.508748 2.454860 2.253116 3.465281 2.600668 15 H 2.141108 2.865795 2.870797 3.866314 2.990863 16 H 2.164053 3.358532 2.454965 4.268515 3.525182 6 7 8 9 10 6 H 0.000000 7 H 1.753818 0.000000 8 C 2.194681 2.174988 0.000000 9 H 2.323803 2.889518 1.096476 0.000000 10 H 2.889520 2.269316 1.095882 1.753818 0.000000 11 C 2.170448 2.155913 2.600668 3.350995 3.318650 12 H 2.402484 3.042876 2.990864 3.475476 3.926601 13 H 2.570506 2.392216 3.525182 4.251330 4.113409 14 C 3.350993 3.318651 1.549400 2.170448 2.155913 15 H 3.475472 3.926601 2.173449 2.402486 3.042876 16 H 4.251328 4.113411 2.179977 2.570505 2.392216 11 12 13 14 15 11 C 0.000000 12 H 1.101690 0.000000 13 H 1.095920 1.754609 0.000000 14 C 2.805021 2.970988 3.878376 0.000000 15 H 2.970987 2.714079 4.058408 1.101690 0.000000 16 H 3.878376 4.058409 4.934280 1.095920 1.754610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668457 1.303030 -0.180181 2 6 0 -0.668437 1.303039 -0.180181 3 1 0 1.235593 2.157946 -0.543207 4 1 0 -1.235561 2.157965 -0.543208 5 6 0 -0.777692 -1.220088 -0.190818 6 1 0 -1.161916 -2.063133 0.395618 7 1 0 -1.134669 -1.371449 -1.215813 8 6 0 0.777674 -1.220099 -0.190819 9 1 0 1.161887 -2.063151 0.395614 10 1 0 1.134647 -1.371463 -1.215815 11 6 0 -1.402510 0.093303 0.343265 12 1 0 -1.357039 0.089709 1.444011 13 1 0 -2.467139 0.129561 0.085797 14 6 0 1.402511 0.093282 0.343266 15 1 0 1.357039 0.089688 1.444011 16 1 0 2.467141 0.129524 0.085799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192403 4.5518747 2.5882023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0074182121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. SCF Done: E(RB3LYP) = -234.639154297 A.U. after 6 cycles Convg = 0.4441D-09 -V/T = 2.0103 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 0.000001734 -0.000000441 0.000000474 2 6 0.000001736 0.000000443 0.000000474 3 1 -0.000000814 0.000000109 0.000001013 4 1 -0.000000814 -0.000000109 0.000001013 5 6 0.000001709 -0.000001558 -0.000000871 6 1 -0.000000363 0.000000321 -0.000000617 7 1 -0.000000932 0.000000537 -0.000000504 8 6 0.000001709 0.000001558 -0.000000868 9 1 -0.000000365 -0.000000321 -0.000000618 10 1 -0.000000931 -0.000000538 -0.000000505 11 6 -0.000002601 -0.000000252 -0.000000132 12 1 0.000000664 0.000000116 0.000000650 13 1 0.000000602 0.000000410 -0.000000013 14 6 -0.000002599 0.000000250 -0.000000134 15 1 0.000000663 -0.000000116 0.000000651 16 1 0.000000601 -0.000000409 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002601 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001196 RMS 0.000000353 Search for a local minimum. Step number 6 out of a maximum of 99 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 1 2 3 4 5 6 DE= -5.62D-10 DEPred=-7.45D-10 R= 7.55D-01 Trust test= 7.55D-01 RLast= 3.07D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00284 0.00307 0.01246 0.01362 0.01771 Eigenvalues --- 0.02787 0.02986 0.03672 0.04760 0.04760 Eigenvalues --- 0.05107 0.05823 0.05862 0.07664 0.07733 Eigenvalues --- 0.08482 0.09186 0.09280 0.10001 0.11710 Eigenvalues --- 0.12290 0.15916 0.15999 0.19275 0.20478 Eigenvalues --- 0.21963 0.24406 0.26373 0.28622 0.29644 Eigenvalues --- 0.30499 0.33445 0.33785 0.34065 0.34071 Eigenvalues --- 0.34105 0.34129 0.34238 0.34575 0.34996 Eigenvalues --- 0.35740 0.56134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05930 -0.04154 -0.02495 0.00753 -0.00034 Iteration 1 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52636 0.00000 0.00000 0.00000 0.00000 2.52636 R2 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R3 2.85112 0.00000 0.00000 0.00000 0.00001 2.85113 R4 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R5 2.85112 0.00000 0.00000 0.00000 0.00001 2.85113 R6 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R8 2.93921 0.00000 0.00000 0.00000 0.00000 2.93922 R9 2.92794 0.00000 0.00000 0.00000 -0.00001 2.92794 R10 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R11 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R12 2.92794 0.00000 0.00000 0.00000 -0.00001 2.92794 R13 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 R14 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R15 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 R16 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A1 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A2 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A3 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A4 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A5 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A6 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A7 1.85449 0.00000 0.00000 0.00000 0.00000 1.85448 A8 1.92881 0.00000 0.00000 0.00000 0.00000 1.92880 A9 1.90295 0.00000 0.00000 0.00000 0.00001 1.90296 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.88402 0.00000 0.00000 0.00000 0.00001 1.88402 A12 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A13 1.92881 0.00000 0.00000 0.00000 0.00000 1.92880 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A16 1.85449 0.00000 0.00000 0.00000 0.00000 1.85448 A17 1.90295 0.00000 0.00000 0.00000 0.00001 1.90296 A18 1.88402 0.00000 0.00000 0.00000 0.00001 1.88402 A19 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.94402 0.00000 0.00000 0.00000 0.00000 1.94401 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.91645 0.00000 0.00000 0.00000 0.00001 1.91646 A24 1.84932 0.00000 0.00000 0.00000 0.00000 1.84932 A25 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A26 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A27 1.94402 0.00000 0.00000 0.00000 0.00000 1.94401 A28 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A29 1.91645 0.00000 0.00000 0.00000 0.00001 1.91646 A30 1.84932 0.00000 0.00000 0.00000 0.00000 1.84932 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13478 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D3 3.13478 0.00000 0.00000 0.00001 0.00001 3.13480 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.77686 0.00000 0.00001 -0.00001 0.00001 0.77686 D6 -1.32413 0.00000 0.00001 -0.00001 0.00001 -1.32413 D7 2.92239 0.00000 0.00001 0.00000 0.00001 2.92240 D8 -2.37141 0.00000 0.00002 0.00000 0.00002 -2.37139 D9 1.81078 0.00000 0.00002 0.00000 0.00002 1.81080 D10 -0.22588 0.00000 0.00002 0.00001 0.00003 -0.22585 D11 -0.77686 0.00000 -0.00001 0.00001 -0.00001 -0.77686 D12 1.32413 0.00000 -0.00001 0.00001 -0.00001 1.32413 D13 -2.92239 0.00000 -0.00001 0.00000 -0.00001 -2.92240 D14 2.37141 0.00000 -0.00002 0.00000 -0.00002 2.37139 D15 -1.81078 0.00000 -0.00002 0.00000 -0.00002 -1.81080 D16 0.22588 0.00000 -0.00002 -0.00001 -0.00003 0.22585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.03196 0.00000 0.00000 -0.00001 -0.00001 2.03196 D19 -2.14759 0.00000 0.00000 -0.00001 0.00000 -2.14760 D20 -2.03196 0.00000 0.00000 0.00001 0.00001 -2.03195 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.10363 0.00000 0.00000 0.00000 0.00000 2.10364 D23 2.14760 0.00000 0.00000 0.00001 0.00000 2.14760 D24 -2.10363 0.00000 0.00000 0.00000 0.00000 -2.10363 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.89494 0.00000 0.00001 0.00000 0.00001 2.89494 D27 0.79135 0.00000 0.00001 0.00000 0.00001 0.79135 D28 -1.22699 0.00000 0.00001 0.00000 0.00000 -1.22698 D29 -1.38076 0.00000 0.00001 0.00000 0.00001 -1.38075 D30 2.79883 0.00000 0.00001 0.00000 0.00001 2.79885 D31 0.78050 0.00000 0.00001 0.00000 0.00001 0.78051 D32 0.73328 0.00000 0.00001 -0.00001 0.00001 0.73328 D33 -1.37032 0.00000 0.00001 0.00000 0.00001 -1.37031 D34 2.89453 0.00000 0.00001 -0.00001 0.00001 2.89454 D35 -0.73328 0.00000 -0.00001 0.00001 -0.00001 -0.73329 D36 1.37032 0.00000 -0.00001 0.00000 -0.00001 1.37031 D37 -2.89454 0.00000 -0.00001 0.00001 -0.00001 -2.89454 D38 -2.89494 0.00000 -0.00001 0.00000 -0.00001 -2.89495 D39 -0.79135 0.00000 -0.00001 0.00000 -0.00001 -0.79136 D40 1.22699 0.00000 -0.00001 0.00000 0.00000 1.22698 D41 1.38075 0.00000 -0.00001 0.00000 -0.00001 1.38075 D42 -2.79884 0.00000 -0.00001 0.00000 -0.00001 -2.79885 D43 -0.78050 0.00000 -0.00001 0.00000 -0.00001 -0.78051 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-5.048141D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5087 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5087 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0965 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5554 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5494 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0965 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R12 R(8,14) 1.5494 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1017 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0959 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1017 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4083 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.1133 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.4772 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.4083 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.1133 -DE/DX = 0.0 ! ! A6 A(4,2,11) 119.4772 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.2542 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.5125 -DE/DX = 0.0 ! ! A9 A(6,5,11) 109.031 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0106 -DE/DX = 0.0 ! ! A11 A(7,5,11) 107.9463 -DE/DX = 0.0 ! ! A12 A(8,5,11) 113.7828 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.5125 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0106 -DE/DX = 0.0 ! ! A15 A(5,8,14) 113.7828 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2542 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.0311 -DE/DX = 0.0 ! ! A18 A(10,8,14) 107.9462 -DE/DX = 0.0 ! ! A19 A(2,11,5) 111.3388 -DE/DX = 0.0 ! ! A20 A(2,11,12) 109.2189 -DE/DX = 0.0 ! ! A21 A(2,11,13) 111.384 -DE/DX = 0.0 ! ! A22 A(5,11,12) 108.9655 -DE/DX = 0.0 ! ! A23 A(5,11,13) 109.8046 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9581 -DE/DX = 0.0 ! ! A25 A(1,14,8) 111.3388 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.2189 -DE/DX = 0.0 ! ! A27 A(1,14,16) 111.384 -DE/DX = 0.0 ! ! A28 A(8,14,15) 108.9655 -DE/DX = 0.0 ! ! A29 A(8,14,16) 109.8046 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9581 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.6098 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.6098 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 44.5106 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -75.8673 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 167.4408 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -135.8719 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 103.7502 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -12.9417 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -44.5106 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 75.8673 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -167.4408 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 135.872 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -103.7502 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) 12.9418 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0001 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 116.4229 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -123.048 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -116.4226 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0001 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 120.5293 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 123.0482 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -120.5291 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0001 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 165.8678 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 45.3408 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -70.3012 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -79.1116 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 160.3614 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 44.7194 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 42.0136 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -78.5134 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 165.8446 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -42.0138 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 78.5133 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -165.8447 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -165.868 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -45.3409 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 70.3011 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 79.1114 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -160.3615 -DE/DX = 0.0 ! ! D43 D(10,8,14,16) -44.7195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257976 0.668475 0.282938 2 6 0 1.258004 -0.668420 0.282941 3 1 0 2.079156 1.235624 0.716896 4 1 0 2.079209 -1.235531 0.716902 5 6 0 -1.256999 -0.777710 0.080363 6 1 0 -2.047476 -1.161946 -0.575203 7 1 0 -1.494414 -1.134689 1.088905 8 6 0 -1.257032 0.777656 0.080362 9 1 0 -2.047527 1.161857 -0.575204 10 1 0 -1.494460 1.134627 1.088903 11 6 0 0.096830 -1.402509 -0.340843 12 1 0 0.186249 -1.357039 -1.437956 13 1 0 0.111219 -2.467138 -0.081231 14 6 0 0.096769 1.402512 -0.340848 15 1 0 0.186190 1.357040 -1.437961 16 1 0 0.111113 2.467142 -0.081241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336894 0.000000 3 H 1.088262 2.118487 0.000000 4 H 2.118487 1.088262 2.471155 0.000000 5 C 2.908192 2.525514 3.948242 3.427107 0.000000 6 H 3.874643 3.450534 4.944386 4.324868 1.096476 7 H 3.387718 2.905649 4.304321 3.594348 1.095882 8 C 2.525514 2.908192 3.427107 3.948241 1.555366 9 H 3.450534 3.874644 4.324867 4.944387 2.194681 10 H 2.905646 3.387715 3.594346 4.304317 2.174988 11 C 2.454860 1.508748 3.465281 2.253116 1.549400 12 H 2.865795 2.141107 3.866314 2.870797 2.173449 13 H 3.358532 2.164053 4.268515 2.454965 2.179977 14 C 1.508748 2.454860 2.253116 3.465281 2.600668 15 H 2.141108 2.865795 2.870797 3.866314 2.990863 16 H 2.164053 3.358532 2.454965 4.268515 3.525182 6 7 8 9 10 6 H 0.000000 7 H 1.753818 0.000000 8 C 2.194681 2.174988 0.000000 9 H 2.323803 2.889518 1.096476 0.000000 10 H 2.889520 2.269316 1.095882 1.753818 0.000000 11 C 2.170448 2.155913 2.600668 3.350995 3.318650 12 H 2.402484 3.042876 2.990864 3.475476 3.926601 13 H 2.570506 2.392216 3.525182 4.251330 4.113409 14 C 3.350993 3.318651 1.549400 2.170448 2.155913 15 H 3.475472 3.926601 2.173449 2.402486 3.042876 16 H 4.251328 4.113411 2.179977 2.570505 2.392216 11 12 13 14 15 11 C 0.000000 12 H 1.101690 0.000000 13 H 1.095920 1.754609 0.000000 14 C 2.805021 2.970988 3.878376 0.000000 15 H 2.970987 2.714079 4.058408 1.101690 0.000000 16 H 3.878376 4.058409 4.934280 1.095920 1.754610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668457 1.303030 -0.180181 2 6 0 -0.668437 1.303039 -0.180181 3 1 0 1.235593 2.157946 -0.543207 4 1 0 -1.235561 2.157965 -0.543208 5 6 0 -0.777692 -1.220088 -0.190818 6 1 0 -1.161916 -2.063133 0.395618 7 1 0 -1.134669 -1.371449 -1.215813 8 6 0 0.777674 -1.220099 -0.190819 9 1 0 1.161887 -2.063151 0.395614 10 1 0 1.134647 -1.371463 -1.215815 11 6 0 -1.402510 0.093303 0.343265 12 1 0 -1.357039 0.089709 1.444011 13 1 0 -2.467139 0.129561 0.085797 14 6 0 1.402511 0.093282 0.343266 15 1 0 1.357039 0.089688 1.444011 16 1 0 2.467141 0.129524 0.085799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192403 4.5518747 2.5882023 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17952 -10.17951 -10.17752 -10.17734 -10.17298 Alpha occ. eigenvalues -- -10.17213 -0.82165 -0.73026 -0.73000 -0.61401 Alpha occ. eigenvalues -- -0.58691 -0.49538 -0.48650 -0.46511 -0.39643 Alpha occ. eigenvalues -- -0.39451 -0.39064 -0.37139 -0.37039 -0.31778 Alpha occ. eigenvalues -- -0.31249 -0.29694 -0.23357 Alpha virt. eigenvalues -- 0.02884 0.08807 0.11450 0.13070 0.14819 Alpha virt. eigenvalues -- 0.15027 0.16913 0.18710 0.19080 0.20892 Alpha virt. eigenvalues -- 0.21390 0.23458 0.24792 0.25110 0.31137 Alpha virt. eigenvalues -- 0.36800 0.41922 0.50310 0.51529 0.54793 Alpha virt. eigenvalues -- 0.56722 0.58887 0.61782 0.62638 0.62999 Alpha virt. eigenvalues -- 0.64492 0.65837 0.69563 0.71075 0.72101 Alpha virt. eigenvalues -- 0.77816 0.81920 0.85084 0.85549 0.86040 Alpha virt. eigenvalues -- 0.86279 0.87888 0.88669 0.92455 0.92631 Alpha virt. eigenvalues -- 0.93702 0.94528 0.97866 0.98880 1.11767 Alpha virt. eigenvalues -- 1.14054 1.17605 1.35427 1.37771 1.39365 Alpha virt. eigenvalues -- 1.50188 1.52928 1.60441 1.65810 1.72724 Alpha virt. eigenvalues -- 1.73185 1.83062 1.88129 1.88158 1.89431 Alpha virt. eigenvalues -- 1.92152 1.97078 1.99766 2.06332 2.11752 Alpha virt. eigenvalues -- 2.17693 2.19375 2.20690 2.30394 2.30979 Alpha virt. eigenvalues -- 2.37381 2.38143 2.43686 2.47487 2.51321 Alpha virt. eigenvalues -- 2.57224 2.63331 2.66443 2.73253 2.87966 Alpha virt. eigenvalues -- 2.98679 4.11195 4.20010 4.24380 4.40020 Alpha virt. eigenvalues -- 4.46044 4.64233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870593 0.697348 0.366921 -0.042657 -0.020131 0.000679 2 C 0.697348 4.870593 -0.042657 0.366921 -0.038449 0.004475 3 H 0.366921 -0.042657 0.607726 -0.008387 -0.000082 0.000012 4 H -0.042657 0.366921 -0.008387 0.607726 0.003744 -0.000150 5 C -0.020131 -0.038449 -0.000082 0.003744 5.008774 0.365392 6 H 0.000679 0.004475 0.000012 -0.000150 0.365392 0.612407 7 H 0.001670 -0.002349 -0.000010 0.000202 0.377414 -0.038803 8 C -0.038449 -0.020131 0.003744 -0.000082 0.369046 -0.034453 9 H 0.004475 0.000679 -0.000150 0.000012 -0.034453 -0.009749 10 H -0.002349 0.001670 0.000203 -0.000010 -0.035068 0.004752 11 C -0.045795 0.387142 0.006283 -0.052787 0.374097 -0.032339 12 H -0.010817 -0.036223 -0.000167 0.003682 -0.039269 -0.005890 13 H 0.004980 -0.029891 -0.000147 -0.005580 -0.030561 0.000092 14 C 0.387142 -0.045795 -0.052787 0.006283 -0.041664 0.002199 15 H -0.036223 -0.010817 0.003682 -0.000167 -0.004174 0.000782 16 H -0.029891 0.004980 -0.005580 -0.000147 0.004533 -0.000139 7 8 9 10 11 12 1 C 0.001670 -0.038449 0.004475 -0.002349 -0.045795 -0.010817 2 C -0.002349 -0.020131 0.000679 0.001670 0.387142 -0.036223 3 H -0.000010 0.003744 -0.000150 0.000203 0.006283 -0.000167 4 H 0.000202 -0.000082 0.000012 -0.000010 -0.052787 0.003682 5 C 0.377414 0.369046 -0.034453 -0.035068 0.374097 -0.039269 6 H -0.038803 -0.034453 -0.009749 0.004752 -0.032339 -0.005890 7 H 0.601248 -0.035068 0.004752 -0.010866 -0.038109 0.005806 8 C -0.035068 5.008774 0.365392 0.377414 -0.041664 -0.004174 9 H 0.004752 0.365392 0.612407 -0.038803 0.002199 0.000782 10 H -0.010866 0.377414 -0.038803 0.601248 0.002254 -0.000017 11 C -0.038109 -0.041664 0.002199 0.002254 5.024891 0.368930 12 H 0.005806 -0.004174 0.000782 -0.000017 0.368930 0.605533 13 H -0.007114 0.004533 -0.000139 -0.000169 0.368617 -0.040128 14 C 0.002254 0.374098 -0.032339 -0.038109 -0.022118 0.003072 15 H -0.000017 -0.039269 -0.005890 0.005806 0.003072 0.003494 16 H -0.000169 -0.030561 0.000091 -0.007114 0.000312 -0.000100 13 14 15 16 1 C 0.004980 0.387142 -0.036223 -0.029891 2 C -0.029891 -0.045795 -0.010817 0.004980 3 H -0.000147 -0.052787 0.003682 -0.005580 4 H -0.005580 0.006283 -0.000167 -0.000147 5 C -0.030561 -0.041664 -0.004174 0.004533 6 H 0.000092 0.002199 0.000782 -0.000139 7 H -0.007114 0.002254 -0.000017 -0.000169 8 C 0.004533 0.374098 -0.039269 -0.030561 9 H -0.000139 -0.032339 -0.005890 0.000091 10 H -0.000169 -0.038109 0.005806 -0.007114 11 C 0.368617 -0.022118 0.003072 0.000312 12 H -0.040128 0.003072 0.003494 -0.000100 13 H 0.600438 0.000312 -0.000100 -0.000001 14 C 0.000312 5.024891 0.368930 0.368617 15 H -0.000100 0.368930 0.605533 -0.040128 16 H -0.000001 0.368617 -0.040128 0.600438 Mulliken atomic charges: 1 1 C -0.107494 2 C -0.107494 3 H 0.121395 4 H 0.121395 5 C -0.259150 6 H 0.130733 7 H 0.139157 8 C -0.259150 9 H 0.130733 10 H 0.139157 11 C -0.304986 12 H 0.145485 13 H 0.134860 14 C -0.304986 15 H 0.145485 16 H 0.134860 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013901 2 C 0.013901 5 C 0.010740 8 C 0.010740 11 C -0.024641 14 C -0.024641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 550.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2308 Z= 0.0762 Tot= 0.2431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7684 YY= -38.0723 ZZ= -38.4780 XY= 0.0000 XZ= 0.0000 YZ= -0.7905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0045 YY= -0.2994 ZZ= -0.7051 XY= 0.0000 XZ= 0.0000 YZ= -0.7905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.3416 ZZZ= 1.1897 XYY= 0.0000 XXY= 1.8135 XXZ= -1.1236 XZZ= 0.0000 YZZ= -1.8138 YYZ= -1.6984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.3739 YYYY= -329.6803 ZZZZ= -85.8670 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.7448 ZZZX= 0.0000 ZZZY= 1.8654 XXYY= -108.6785 XXZZ= -70.6365 YYZZ= -71.1538 XXYZ= -1.8191 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.360074182121D+02 E-N=-1.014285917087D+03 KE= 2.322579182726D+02 1|1|UNPC-JAKE-PC|FOpt|RB3LYP|6-31G(d)|C6H10|JAKE|13-Feb-2014|0||# opt= tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 ||Title Card Required||0,1|C,1.2579757596,0.6684748027,0.2829377409|C, 1.2580044333,-0.668419571,0.2829406049|H,2.0791560562,1.2356235614,0.7 168964726|H,2.079209093,-1.2355312417,0.7169017052|C,-1.2569985769,-0. 7777096993,0.0803633273|H,-2.0474761948,-1.1619459454,-0.5752033147|H, -1.4944140615,-1.1346890329,1.0889050196|C,-1.2570316214,0.7776558782, 0.0803618167|H,-2.0475270675,1.1618572682,-0.5752037549|H,-1.494459848 8,1.1346271355,1.0889033738|C,0.0968295683,-1.4025089924,-0.3408428457 |H,0.1862489381,-1.357038522,-1.4379560709|H,0.1112194615,-2.467138000 8,-0.0812305703|C,0.0967691018,1.4025116817,-0.3408483631|H,0.18618957 01,1.357040254,-1.4379614655|H,0.1111133889,2.4671424238,-0.081240676| |Version=IA32W-G09RevB.01|State=1-A|HF=-234.6391543|RMSD=4.441e-010|RM SF=9.467e-007|Dipole=-0.0879588,-0.000002,-0.0375639|Quadrupole=-0.323 7059,0.7468279,-0.423122,-0.0000217,0.6046906,0.0000105|PG=C01 [X(C6H1 0)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 8 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 20:58:29 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G09W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,1.2579757596,0.6684748027,0.2829377409 C,0,1.2580044333,-0.668419571,0.2829406049 H,0,2.0791560562,1.2356235614,0.7168964726 H,0,2.079209093,-1.2355312417,0.7169017052 C,0,-1.2569985769,-0.7777096993,0.0803633273 H,0,-2.0474761948,-1.1619459454,-0.5752033147 H,0,-1.4944140615,-1.1346890329,1.0889050196 C,0,-1.2570316214,0.7776558782,0.0803618167 H,0,-2.0475270675,1.1618572682,-0.5752037549 H,0,-1.4944598488,1.1346271355,1.0889033738 C,0,0.0968295683,-1.4025089924,-0.3408428457 H,0,0.1862489381,-1.357038522,-1.4379560709 H,0,0.1112194615,-2.4671380008,-0.0812305703 C,0,0.0967691018,1.4025116817,-0.3408483631 H,0,0.1861895701,1.357040254,-1.4379614655 H,0,0.1111133889,2.4671424238,-0.081240676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5087 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5087 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0965 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5554 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.5494 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0965 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.5494 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1017 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1017 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4083 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.1133 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 119.4772 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.4083 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.1133 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 119.4772 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.2542 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.5125 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 109.031 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0106 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 107.9463 calculate D2E/DX2 analytically ! ! A12 A(8,5,11) 113.7828 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.5125 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.0106 calculate D2E/DX2 analytically ! ! A15 A(5,8,14) 113.7828 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.2542 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.0311 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 107.9462 calculate D2E/DX2 analytically ! ! A19 A(2,11,5) 111.3388 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 109.2189 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 111.384 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 108.9655 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 109.8046 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 105.9581 calculate D2E/DX2 analytically ! ! A25 A(1,14,8) 111.3388 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.2189 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 111.384 calculate D2E/DX2 analytically ! ! A28 A(8,14,15) 108.9655 calculate D2E/DX2 analytically ! ! A29 A(8,14,16) 109.8046 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9581 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) -179.6098 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.6098 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 44.5106 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -75.8673 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 167.4408 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -135.8719 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 103.7502 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) -12.9417 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -44.5106 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 75.8673 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -167.4408 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 135.872 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -103.7502 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) 12.9418 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 116.4229 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -123.048 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -116.4226 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,14) 120.5293 calculate D2E/DX2 analytically ! ! D23 D(11,5,8,9) 123.0482 calculate D2E/DX2 analytically ! ! D24 D(11,5,8,10) -120.5291 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,14) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,2) 165.8678 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,12) 45.3408 calculate D2E/DX2 analytically ! ! D28 D(6,5,11,13) -70.3012 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,2) -79.1116 calculate D2E/DX2 analytically ! ! D30 D(7,5,11,12) 160.3614 calculate D2E/DX2 analytically ! ! D31 D(7,5,11,13) 44.7194 calculate D2E/DX2 analytically ! ! D32 D(8,5,11,2) 42.0136 calculate D2E/DX2 analytically ! ! D33 D(8,5,11,12) -78.5134 calculate D2E/DX2 analytically ! ! D34 D(8,5,11,13) 165.8446 calculate D2E/DX2 analytically ! ! D35 D(5,8,14,1) -42.0138 calculate D2E/DX2 analytically ! ! D36 D(5,8,14,15) 78.5133 calculate D2E/DX2 analytically ! ! D37 D(5,8,14,16) -165.8447 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,1) -165.868 calculate D2E/DX2 analytically ! ! D39 D(9,8,14,15) -45.3409 calculate D2E/DX2 analytically ! ! D40 D(9,8,14,16) 70.3011 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,1) 79.1114 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,15) -160.3615 calculate D2E/DX2 analytically ! ! D43 D(10,8,14,16) -44.7195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257976 0.668475 0.282938 2 6 0 1.258004 -0.668420 0.282941 3 1 0 2.079156 1.235624 0.716896 4 1 0 2.079209 -1.235531 0.716902 5 6 0 -1.256999 -0.777710 0.080363 6 1 0 -2.047476 -1.161946 -0.575203 7 1 0 -1.494414 -1.134689 1.088905 8 6 0 -1.257032 0.777656 0.080362 9 1 0 -2.047527 1.161857 -0.575204 10 1 0 -1.494460 1.134627 1.088903 11 6 0 0.096830 -1.402509 -0.340843 12 1 0 0.186249 -1.357039 -1.437956 13 1 0 0.111219 -2.467138 -0.081231 14 6 0 0.096769 1.402512 -0.340848 15 1 0 0.186190 1.357040 -1.437961 16 1 0 0.111113 2.467142 -0.081241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336894 0.000000 3 H 1.088262 2.118487 0.000000 4 H 2.118487 1.088262 2.471155 0.000000 5 C 2.908192 2.525514 3.948242 3.427107 0.000000 6 H 3.874643 3.450534 4.944386 4.324868 1.096476 7 H 3.387718 2.905649 4.304321 3.594348 1.095882 8 C 2.525514 2.908192 3.427107 3.948241 1.555366 9 H 3.450534 3.874644 4.324867 4.944387 2.194681 10 H 2.905646 3.387715 3.594346 4.304317 2.174988 11 C 2.454860 1.508748 3.465281 2.253116 1.549400 12 H 2.865795 2.141107 3.866314 2.870797 2.173449 13 H 3.358532 2.164053 4.268515 2.454965 2.179977 14 C 1.508748 2.454860 2.253116 3.465281 2.600668 15 H 2.141108 2.865795 2.870797 3.866314 2.990863 16 H 2.164053 3.358532 2.454965 4.268515 3.525182 6 7 8 9 10 6 H 0.000000 7 H 1.753818 0.000000 8 C 2.194681 2.174988 0.000000 9 H 2.323803 2.889518 1.096476 0.000000 10 H 2.889520 2.269316 1.095882 1.753818 0.000000 11 C 2.170448 2.155913 2.600668 3.350995 3.318650 12 H 2.402484 3.042876 2.990864 3.475476 3.926601 13 H 2.570506 2.392216 3.525182 4.251330 4.113409 14 C 3.350993 3.318651 1.549400 2.170448 2.155913 15 H 3.475472 3.926601 2.173449 2.402486 3.042876 16 H 4.251328 4.113411 2.179977 2.570505 2.392216 11 12 13 14 15 11 C 0.000000 12 H 1.101690 0.000000 13 H 1.095920 1.754609 0.000000 14 C 2.805021 2.970988 3.878376 0.000000 15 H 2.970987 2.714079 4.058408 1.101690 0.000000 16 H 3.878376 4.058409 4.934280 1.095920 1.754610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668457 1.303030 -0.180181 2 6 0 -0.668437 1.303039 -0.180181 3 1 0 1.235593 2.157946 -0.543207 4 1 0 -1.235561 2.157965 -0.543208 5 6 0 -0.777692 -1.220088 -0.190818 6 1 0 -1.161916 -2.063133 0.395618 7 1 0 -1.134669 -1.371449 -1.215813 8 6 0 0.777674 -1.220099 -0.190819 9 1 0 1.161887 -2.063151 0.395614 10 1 0 1.134647 -1.371463 -1.215815 11 6 0 -1.402510 0.093303 0.343265 12 1 0 -1.357039 0.089709 1.444011 13 1 0 -2.467139 0.129561 0.085797 14 6 0 1.402511 0.093282 0.343266 15 1 0 1.357039 0.089688 1.444011 16 1 0 2.467141 0.129524 0.085799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192403 4.5518747 2.5882023 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0074182121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\G09W\Scratch\gxx.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19977959. SCF Done: E(RB3LYP) = -234.639154297 A.U. after 1 cycles Convg = 0.2091D-09 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19462402. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.98D+01 5.41D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.53D+00 1.01D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.51D-02 3.36D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.97D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.80D-08 3.53D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.57D-14 1.91D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17952 -10.17951 -10.17752 -10.17734 -10.17298 Alpha occ. eigenvalues -- -10.17213 -0.82165 -0.73026 -0.73000 -0.61401 Alpha occ. eigenvalues -- -0.58691 -0.49538 -0.48650 -0.46511 -0.39643 Alpha occ. eigenvalues -- -0.39451 -0.39064 -0.37139 -0.37039 -0.31778 Alpha occ. eigenvalues -- -0.31249 -0.29694 -0.23357 Alpha virt. eigenvalues -- 0.02884 0.08807 0.11450 0.13070 0.14819 Alpha virt. eigenvalues -- 0.15027 0.16913 0.18710 0.19080 0.20892 Alpha virt. eigenvalues -- 0.21390 0.23458 0.24792 0.25110 0.31137 Alpha virt. eigenvalues -- 0.36800 0.41922 0.50310 0.51529 0.54793 Alpha virt. eigenvalues -- 0.56722 0.58887 0.61782 0.62638 0.62999 Alpha virt. eigenvalues -- 0.64492 0.65837 0.69563 0.71075 0.72101 Alpha virt. eigenvalues -- 0.77816 0.81920 0.85084 0.85549 0.86040 Alpha virt. eigenvalues -- 0.86279 0.87888 0.88669 0.92455 0.92631 Alpha virt. eigenvalues -- 0.93702 0.94528 0.97866 0.98880 1.11767 Alpha virt. eigenvalues -- 1.14054 1.17605 1.35427 1.37771 1.39365 Alpha virt. eigenvalues -- 1.50188 1.52928 1.60441 1.65810 1.72724 Alpha virt. eigenvalues -- 1.73185 1.83062 1.88129 1.88158 1.89431 Alpha virt. eigenvalues -- 1.92152 1.97078 1.99766 2.06332 2.11752 Alpha virt. eigenvalues -- 2.17693 2.19375 2.20690 2.30394 2.30979 Alpha virt. eigenvalues -- 2.37381 2.38143 2.43686 2.47487 2.51321 Alpha virt. eigenvalues -- 2.57224 2.63331 2.66443 2.73253 2.87966 Alpha virt. eigenvalues -- 2.98679 4.11195 4.20010 4.24380 4.40020 Alpha virt. eigenvalues -- 4.46044 4.64233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.870593 0.697348 0.366921 -0.042657 -0.020131 0.000679 2 C 0.697348 4.870593 -0.042657 0.366921 -0.038449 0.004475 3 H 0.366921 -0.042657 0.607726 -0.008387 -0.000082 0.000012 4 H -0.042657 0.366921 -0.008387 0.607726 0.003744 -0.000150 5 C -0.020131 -0.038449 -0.000082 0.003744 5.008774 0.365392 6 H 0.000679 0.004475 0.000012 -0.000150 0.365392 0.612407 7 H 0.001670 -0.002349 -0.000010 0.000202 0.377414 -0.038803 8 C -0.038449 -0.020131 0.003744 -0.000082 0.369046 -0.034453 9 H 0.004475 0.000679 -0.000150 0.000012 -0.034453 -0.009749 10 H -0.002349 0.001670 0.000203 -0.000010 -0.035068 0.004752 11 C -0.045795 0.387142 0.006283 -0.052787 0.374097 -0.032339 12 H -0.010817 -0.036223 -0.000167 0.003682 -0.039269 -0.005890 13 H 0.004980 -0.029891 -0.000147 -0.005580 -0.030561 0.000092 14 C 0.387142 -0.045795 -0.052787 0.006283 -0.041664 0.002199 15 H -0.036223 -0.010817 0.003682 -0.000167 -0.004174 0.000782 16 H -0.029891 0.004980 -0.005580 -0.000147 0.004533 -0.000139 7 8 9 10 11 12 1 C 0.001670 -0.038449 0.004475 -0.002349 -0.045795 -0.010817 2 C -0.002349 -0.020131 0.000679 0.001670 0.387142 -0.036223 3 H -0.000010 0.003744 -0.000150 0.000203 0.006283 -0.000167 4 H 0.000202 -0.000082 0.000012 -0.000010 -0.052787 0.003682 5 C 0.377414 0.369046 -0.034453 -0.035068 0.374097 -0.039269 6 H -0.038803 -0.034453 -0.009749 0.004752 -0.032339 -0.005890 7 H 0.601248 -0.035068 0.004752 -0.010866 -0.038109 0.005806 8 C -0.035068 5.008774 0.365392 0.377414 -0.041664 -0.004174 9 H 0.004752 0.365392 0.612407 -0.038803 0.002199 0.000782 10 H -0.010866 0.377414 -0.038803 0.601248 0.002254 -0.000017 11 C -0.038109 -0.041664 0.002199 0.002254 5.024891 0.368930 12 H 0.005806 -0.004174 0.000782 -0.000017 0.368930 0.605533 13 H -0.007114 0.004533 -0.000139 -0.000169 0.368617 -0.040128 14 C 0.002254 0.374098 -0.032339 -0.038109 -0.022118 0.003072 15 H -0.000017 -0.039269 -0.005890 0.005806 0.003072 0.003494 16 H -0.000169 -0.030561 0.000091 -0.007114 0.000312 -0.000100 13 14 15 16 1 C 0.004980 0.387142 -0.036223 -0.029891 2 C -0.029891 -0.045795 -0.010817 0.004980 3 H -0.000147 -0.052787 0.003682 -0.005580 4 H -0.005580 0.006283 -0.000167 -0.000147 5 C -0.030561 -0.041664 -0.004174 0.004533 6 H 0.000092 0.002199 0.000782 -0.000139 7 H -0.007114 0.002254 -0.000017 -0.000169 8 C 0.004533 0.374098 -0.039269 -0.030561 9 H -0.000139 -0.032339 -0.005890 0.000091 10 H -0.000169 -0.038109 0.005806 -0.007114 11 C 0.368617 -0.022118 0.003072 0.000312 12 H -0.040128 0.003072 0.003494 -0.000100 13 H 0.600438 0.000312 -0.000100 -0.000001 14 C 0.000312 5.024891 0.368930 0.368617 15 H -0.000100 0.368930 0.605533 -0.040128 16 H -0.000001 0.368617 -0.040128 0.600438 Mulliken atomic charges: 1 1 C -0.107494 2 C -0.107494 3 H 0.121395 4 H 0.121395 5 C -0.259150 6 H 0.130733 7 H 0.139157 8 C -0.259150 9 H 0.130733 10 H 0.139157 11 C -0.304986 12 H 0.145485 13 H 0.134860 14 C -0.304986 15 H 0.145485 16 H 0.134860 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013901 2 C 0.013901 5 C 0.010740 8 C 0.010740 11 C -0.024641 14 C -0.024641 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.018122 2 C -0.018121 3 H -0.009650 4 H -0.009650 5 C 0.119376 6 H -0.058301 7 H -0.052311 8 C 0.119376 9 H -0.058301 10 H -0.052311 11 C 0.119410 12 H -0.054013 13 H -0.046389 14 C 0.119410 15 H -0.054013 16 H -0.046389 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027771 2 C -0.027771 3 H 0.000000 4 H 0.000000 5 C 0.008764 6 H 0.000000 7 H 0.000000 8 C 0.008764 9 H 0.000000 10 H 0.000000 11 C 0.019007 12 H 0.000000 13 H 0.000000 14 C 0.019007 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 550.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2308 Z= 0.0762 Tot= 0.2431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7684 YY= -38.0723 ZZ= -38.4780 XY= 0.0000 XZ= 0.0000 YZ= -0.7905 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0045 YY= -0.2994 ZZ= -0.7051 XY= 0.0000 XZ= 0.0000 YZ= -0.7905 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.3416 ZZZ= 1.1897 XYY= 0.0000 XXY= 1.8135 XXZ= -1.1236 XZZ= 0.0000 YZZ= -1.8138 YYZ= -1.6984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.3739 YYYY= -329.6803 ZZZZ= -85.8670 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -8.7449 ZZZX= 0.0000 ZZZY= 1.8654 XXYY= -108.6785 XXZZ= -70.6365 YYZZ= -71.1538 XXYZ= -1.8191 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.360074182121D+02 E-N=-1.014285917293D+03 KE= 2.322579183250D+02 Exact polarizability: 69.470 0.000 59.930 0.000 -3.506 46.498 Approx polarizability: 101.658 0.000 77.222 0.000 -5.680 68.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.6927 -5.7286 0.0004 0.0011 0.0011 3.4247 Low frequencies --- 5.3438 185.2019 417.1931 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -29.6370 185.2017 417.1931 Red. masses -- 1.6402 1.7692 2.2026 Frc consts -- 0.0008 0.0358 0.2259 IR Inten -- 0.0622 0.1319 0.3489 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.00 0.03 0.07 0.01 0.09 0.18 2 6 0.02 0.00 -0.05 0.00 0.03 0.07 0.01 -0.09 -0.18 3 1 0.05 0.00 0.09 -0.03 0.12 0.24 -0.01 0.16 0.34 4 1 0.05 0.00 -0.09 0.03 0.12 0.24 -0.01 -0.16 -0.34 5 6 0.00 -0.06 0.13 0.00 -0.03 0.06 -0.08 -0.04 -0.02 6 1 0.16 0.07 0.42 0.01 0.03 0.15 -0.08 -0.04 -0.02 7 1 -0.16 -0.35 0.23 0.03 -0.17 0.07 -0.08 -0.02 -0.03 8 6 0.00 0.06 -0.13 0.00 -0.03 0.06 -0.08 0.04 0.02 9 1 0.16 -0.07 -0.42 -0.01 0.03 0.15 -0.08 0.04 0.02 10 1 -0.16 0.35 -0.23 -0.03 -0.17 0.07 -0.08 0.02 0.03 11 6 -0.02 0.02 -0.06 -0.10 0.00 -0.12 0.06 -0.03 0.01 12 1 -0.12 0.12 -0.05 -0.40 0.03 -0.11 0.41 0.04 0.00 13 1 0.00 0.01 -0.15 -0.03 0.00 -0.40 -0.02 0.00 0.34 14 6 -0.02 -0.02 0.06 0.10 0.00 -0.12 0.06 0.03 -0.01 15 1 -0.12 -0.12 0.05 0.40 0.03 -0.11 0.41 -0.04 0.00 16 1 0.00 -0.01 0.15 0.03 0.00 -0.40 -0.02 0.00 -0.34 4 5 6 A A A Frequencies -- 446.2507 530.2613 698.1495 Red. masses -- 2.4881 4.0807 1.3347 Frc consts -- 0.2919 0.6760 0.3833 IR Inten -- 1.8261 0.0125 28.9108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 0.17 0.09 -0.14 0.00 0.07 0.08 2 6 0.00 0.14 0.01 0.17 -0.09 0.14 0.00 0.07 0.08 3 1 0.09 0.20 0.31 0.05 0.12 -0.26 0.02 -0.23 -0.61 4 1 -0.09 0.20 0.31 0.05 -0.12 0.26 -0.02 -0.23 -0.61 5 6 0.02 -0.12 0.00 -0.17 -0.17 -0.06 0.00 -0.05 -0.03 6 1 -0.01 0.02 0.20 -0.07 -0.17 0.01 0.01 0.00 0.05 7 1 -0.06 -0.30 0.06 -0.12 -0.27 -0.06 -0.05 -0.12 0.00 8 6 -0.02 -0.12 0.00 -0.17 0.17 0.06 0.00 -0.05 -0.03 9 1 0.01 0.02 0.20 -0.07 0.17 -0.01 -0.01 0.00 0.05 10 1 0.06 -0.30 0.06 -0.12 0.27 0.06 0.05 -0.12 0.00 11 6 0.17 -0.01 -0.07 0.01 -0.15 -0.04 0.02 0.01 0.01 12 1 0.34 -0.02 -0.07 -0.07 -0.33 -0.03 -0.12 -0.11 0.01 13 1 0.12 -0.02 0.13 0.04 0.16 -0.10 0.05 0.05 -0.11 14 6 -0.17 -0.01 -0.07 0.01 0.15 0.04 -0.02 0.01 0.01 15 1 -0.34 -0.02 -0.07 -0.07 0.33 0.03 0.12 -0.11 0.01 16 1 -0.12 -0.02 0.13 0.04 -0.16 0.10 -0.05 0.05 -0.11 7 8 9 A A A Frequencies -- 699.9711 768.9591 819.6106 Red. masses -- 1.7774 1.3356 3.0730 Frc consts -- 0.5131 0.4653 1.2163 IR Inten -- 0.4227 1.9824 0.4557 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.12 0.04 0.00 -0.04 0.02 -0.02 -0.09 0.04 2 6 0.07 -0.12 -0.04 0.00 -0.04 0.02 0.02 -0.09 0.04 3 1 0.00 0.19 0.11 -0.08 0.00 -0.01 0.03 -0.16 -0.04 4 1 0.00 -0.19 -0.11 0.08 0.00 -0.01 -0.03 -0.16 -0.04 5 6 0.01 0.03 0.07 -0.04 0.03 -0.06 0.15 0.18 0.01 6 1 -0.01 -0.14 -0.18 0.21 0.16 0.30 0.31 0.27 0.24 7 1 -0.01 0.33 0.03 -0.22 -0.36 0.06 0.00 -0.08 0.10 8 6 0.01 -0.03 -0.07 0.04 0.03 -0.06 -0.15 0.18 0.01 9 1 -0.01 0.14 0.18 -0.21 0.16 0.30 -0.31 0.27 0.24 10 1 -0.01 -0.33 -0.03 0.22 -0.36 0.06 0.00 -0.08 0.10 11 6 -0.04 -0.02 0.09 -0.07 0.03 -0.01 0.15 -0.06 -0.06 12 1 -0.39 0.14 0.10 0.20 -0.10 -0.02 -0.03 -0.12 -0.05 13 1 0.04 0.00 -0.28 -0.13 0.10 0.25 0.19 -0.19 -0.22 14 6 -0.04 0.02 -0.09 0.07 0.03 -0.01 -0.15 -0.06 -0.06 15 1 -0.39 -0.14 -0.10 -0.20 -0.10 -0.02 0.03 -0.12 -0.05 16 1 0.04 0.00 0.28 0.13 0.10 0.25 -0.19 -0.19 -0.22 10 11 12 A A A Frequencies -- 890.3364 945.9412 964.9595 Red. masses -- 2.3577 2.5915 1.6017 Frc consts -- 1.1011 1.3662 0.8787 IR Inten -- 1.9334 0.7641 2.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 0.03 0.06 0.15 -0.05 0.00 -0.03 0.07 2 6 0.06 0.09 -0.03 -0.06 0.15 -0.05 0.00 -0.03 0.07 3 1 0.28 -0.20 0.13 0.10 0.11 -0.10 -0.09 -0.07 -0.16 4 1 0.28 0.20 -0.13 -0.10 0.11 -0.10 0.09 -0.07 -0.16 5 6 0.05 -0.14 -0.02 0.09 0.04 0.02 -0.01 0.03 0.07 6 1 0.21 -0.32 -0.17 0.22 -0.05 -0.02 -0.29 0.04 -0.09 7 1 0.16 -0.05 -0.07 0.15 -0.04 0.02 0.34 0.09 -0.06 8 6 0.05 0.14 0.02 -0.09 0.04 0.02 0.01 0.03 0.07 9 1 0.21 0.32 0.17 -0.22 -0.05 -0.02 0.29 0.04 -0.09 10 1 0.16 0.05 0.07 -0.15 -0.04 0.02 -0.34 0.09 -0.06 11 6 -0.14 0.03 0.08 -0.12 -0.14 0.02 -0.01 0.00 -0.12 12 1 0.03 0.06 0.07 0.08 -0.16 0.01 0.35 -0.07 -0.13 13 1 -0.18 0.07 0.21 -0.18 -0.46 0.21 -0.10 0.03 0.24 14 6 -0.14 -0.03 -0.08 0.12 -0.14 0.02 0.01 0.00 -0.12 15 1 0.03 -0.06 -0.07 -0.08 -0.16 0.01 -0.35 -0.07 -0.13 16 1 -0.18 -0.07 -0.21 0.18 -0.46 0.21 0.10 0.03 0.24 13 14 15 A A A Frequencies -- 974.6785 1002.2101 1054.0536 Red. masses -- 1.2487 2.4054 1.8742 Frc consts -- 0.6989 1.4235 1.2269 IR Inten -- 0.0049 0.5315 0.4109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.09 0.06 0.15 0.01 0.06 -0.06 0.03 2 6 0.01 0.02 0.09 0.06 -0.15 -0.01 0.06 0.06 -0.03 3 1 0.01 0.28 0.61 -0.01 0.05 -0.31 0.29 -0.21 0.03 4 1 0.01 -0.28 -0.61 -0.01 -0.05 0.31 0.29 0.21 -0.03 5 6 0.01 0.03 -0.02 0.07 0.10 -0.06 -0.01 0.09 0.04 6 1 0.02 0.09 0.08 0.14 0.25 0.19 -0.08 0.13 0.06 7 1 0.00 -0.09 0.00 0.07 -0.26 -0.01 -0.10 0.08 0.07 8 6 0.01 -0.03 0.02 0.07 -0.10 0.06 -0.01 -0.09 -0.04 9 1 0.02 -0.09 -0.08 0.14 -0.25 -0.19 -0.08 -0.13 -0.06 10 1 0.00 0.09 0.00 0.07 0.26 0.01 -0.10 -0.08 -0.07 11 6 -0.02 0.01 0.01 -0.13 0.04 0.01 -0.05 -0.14 0.00 12 1 0.00 -0.13 0.01 0.13 -0.14 0.00 0.03 -0.22 -0.01 13 1 -0.03 0.03 0.03 -0.18 0.19 0.22 -0.08 -0.47 0.07 14 6 -0.02 -0.01 -0.01 -0.13 -0.04 -0.01 -0.05 0.14 0.00 15 1 0.00 0.13 -0.01 0.13 0.14 0.00 0.03 0.22 0.01 16 1 -0.03 -0.03 -0.03 -0.18 -0.19 -0.22 -0.08 0.47 -0.07 16 17 18 A A A Frequencies -- 1083.8753 1105.5666 1178.7305 Red. masses -- 2.7921 1.9950 1.0554 Frc consts -- 1.9326 1.4367 0.8639 IR Inten -- 0.5726 1.3752 0.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.03 0.02 0.03 -0.09 -0.01 0.00 0.03 2 6 0.02 -0.05 0.03 0.02 -0.03 0.09 0.01 0.00 0.03 3 1 -0.33 0.13 -0.03 -0.06 0.11 -0.02 -0.34 0.15 -0.12 4 1 0.33 0.13 -0.03 -0.06 -0.11 0.02 0.34 0.15 -0.12 5 6 0.22 -0.10 -0.03 0.02 0.00 0.12 -0.03 0.00 -0.01 6 1 0.31 -0.19 -0.12 -0.10 -0.15 -0.17 -0.09 0.05 0.03 7 1 0.22 -0.05 -0.03 0.11 0.29 0.05 -0.28 0.13 0.05 8 6 -0.22 -0.10 -0.03 0.02 0.00 -0.12 0.03 0.00 -0.01 9 1 -0.31 -0.19 -0.12 -0.10 0.15 0.17 0.09 0.05 0.03 10 1 -0.22 -0.05 -0.03 0.11 -0.29 -0.05 0.28 0.13 0.05 11 6 -0.04 0.13 0.01 -0.05 -0.01 -0.13 0.01 -0.01 -0.01 12 1 0.10 0.26 0.00 0.33 0.25 -0.14 0.02 0.28 -0.01 13 1 -0.06 0.05 0.09 -0.14 0.00 0.26 0.00 -0.39 0.00 14 6 0.04 0.13 0.01 -0.05 0.01 0.13 -0.01 -0.01 -0.01 15 1 -0.10 0.26 0.00 0.33 -0.25 0.14 -0.02 0.28 -0.01 16 1 0.06 0.05 0.09 -0.14 0.00 -0.26 0.00 -0.39 0.00 19 20 21 A A A Frequencies -- 1201.5349 1252.2124 1261.8449 Red. masses -- 1.1320 1.2664 1.2249 Frc consts -- 0.9629 1.1700 1.1492 IR Inten -- 0.6140 1.2329 5.2572 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.05 -0.02 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.03 -0.05 -0.02 0.01 0.02 -0.02 0.04 3 1 0.27 -0.19 -0.01 0.41 -0.23 0.09 0.01 0.03 -0.01 4 1 -0.27 -0.19 -0.01 -0.41 -0.23 0.09 0.01 -0.03 0.01 5 6 -0.02 0.01 0.02 0.04 -0.03 -0.04 0.00 0.00 -0.09 6 1 0.31 -0.22 -0.09 -0.29 0.21 0.08 0.14 0.02 0.05 7 1 -0.19 0.14 0.06 -0.02 -0.03 -0.01 -0.27 -0.04 0.01 8 6 0.02 0.01 0.02 -0.04 -0.03 -0.04 0.00 0.00 0.09 9 1 -0.31 -0.22 -0.09 0.29 0.21 0.08 0.14 -0.02 -0.05 10 1 0.19 0.14 0.06 0.02 -0.03 -0.01 -0.27 0.04 -0.01 11 6 0.00 -0.03 -0.05 -0.03 0.07 0.01 -0.01 -0.01 0.00 12 1 0.09 0.38 -0.05 0.01 0.15 0.01 0.02 0.55 0.00 13 1 -0.03 0.11 0.07 -0.05 -0.31 0.03 -0.01 -0.29 0.00 14 6 0.00 -0.03 -0.05 0.03 0.07 0.01 -0.01 0.01 0.00 15 1 -0.09 0.38 -0.05 -0.01 0.15 0.01 0.02 -0.55 0.00 16 1 0.03 0.11 0.07 0.05 -0.31 0.03 -0.01 0.29 0.00 22 23 24 A A A Frequencies -- 1301.4010 1354.2860 1356.4859 Red. masses -- 1.1741 1.1919 1.3028 Frc consts -- 1.1716 1.2880 1.4124 IR Inten -- 0.9059 0.1642 0.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 -0.01 -0.01 0.04 -0.01 0.01 2 6 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.01 3 1 -0.02 -0.02 0.01 0.04 -0.01 0.03 -0.27 0.16 -0.07 4 1 -0.02 0.02 -0.01 -0.04 -0.01 0.03 -0.27 -0.16 0.07 5 6 -0.01 0.06 -0.01 0.03 -0.03 0.04 -0.05 0.02 0.01 6 1 0.48 -0.20 -0.07 0.05 -0.07 -0.02 0.27 -0.19 -0.08 7 1 -0.30 0.14 0.08 -0.37 0.33 0.12 0.08 -0.05 -0.02 8 6 -0.01 -0.06 0.01 -0.03 -0.03 0.04 -0.05 -0.02 -0.01 9 1 0.48 0.20 0.07 -0.05 -0.07 -0.02 0.27 0.19 0.08 10 1 -0.30 -0.14 -0.08 0.37 0.33 0.12 0.08 0.05 0.02 11 6 0.01 -0.04 -0.03 -0.01 0.06 -0.04 0.00 0.09 -0.01 12 1 0.03 -0.09 -0.03 0.07 -0.46 -0.04 0.02 -0.23 -0.01 13 1 0.01 0.30 0.00 -0.02 -0.05 0.00 -0.02 -0.45 -0.01 14 6 0.01 0.04 0.03 0.01 0.06 -0.04 0.00 -0.09 0.01 15 1 0.03 0.09 0.03 -0.07 -0.46 -0.04 0.02 0.23 0.01 16 1 0.01 -0.30 0.00 0.02 -0.05 0.00 -0.02 0.45 0.01 25 26 27 A A A Frequencies -- 1377.2260 1401.0401 1427.7887 Red. masses -- 1.4040 1.4397 1.5921 Frc consts -- 1.5691 1.6651 1.9122 IR Inten -- 1.6478 0.8409 0.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.02 -0.01 0.08 -0.11 0.05 2 6 0.01 0.03 0.00 0.00 0.02 -0.01 0.08 0.11 -0.05 3 1 -0.07 0.02 0.00 -0.04 0.04 -0.02 -0.55 0.24 -0.10 4 1 -0.07 -0.02 0.00 0.04 0.04 -0.02 -0.55 -0.24 0.10 5 6 -0.07 0.08 0.02 0.09 -0.01 -0.01 0.04 -0.01 -0.01 6 1 0.14 -0.07 -0.06 -0.30 0.26 0.11 -0.20 0.12 0.03 7 1 0.48 -0.32 -0.10 -0.23 0.18 0.07 -0.13 0.03 0.04 8 6 -0.07 -0.08 -0.02 -0.09 -0.01 -0.01 0.04 0.01 0.01 9 1 0.14 0.07 0.06 0.30 0.26 0.11 -0.20 -0.12 -0.03 10 1 0.48 0.32 0.10 0.23 0.18 0.07 -0.13 -0.03 -0.04 11 6 0.02 -0.07 0.02 -0.03 -0.09 0.00 -0.03 -0.05 0.01 12 1 -0.04 0.29 0.02 0.01 0.14 0.00 -0.06 0.06 0.02 13 1 0.02 0.11 0.00 -0.03 0.44 0.05 -0.05 0.12 0.08 14 6 0.02 0.07 -0.02 0.03 -0.09 0.00 -0.03 0.05 -0.01 15 1 -0.04 -0.29 -0.02 -0.01 0.14 0.00 -0.06 -0.06 -0.02 16 1 0.02 -0.11 0.00 0.03 0.44 0.05 -0.05 -0.12 -0.08 28 29 30 A A A Frequencies -- 1512.7432 1521.4457 1521.9471 Red. masses -- 1.0809 1.0877 1.0915 Frc consts -- 1.4574 1.4834 1.4897 IR Inten -- 0.0329 0.3830 4.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 1 -0.02 0.00 0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 4 1 -0.02 0.00 0.00 0.04 0.01 -0.01 -0.01 -0.01 0.00 5 6 0.02 0.02 0.01 0.03 0.03 0.01 0.00 0.02 0.01 6 1 -0.13 -0.08 -0.21 -0.17 -0.15 -0.36 -0.07 -0.05 -0.12 7 1 -0.11 -0.21 0.08 -0.21 -0.35 0.14 -0.07 -0.14 0.05 8 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 0.00 0.02 0.01 9 1 -0.13 0.08 0.21 -0.17 0.15 0.36 0.07 -0.05 -0.12 10 1 -0.11 0.21 -0.08 -0.21 0.35 -0.14 0.07 -0.14 0.05 11 6 -0.04 0.00 0.03 0.03 0.01 -0.02 -0.04 -0.01 0.04 12 1 0.42 0.00 0.00 -0.25 -0.02 0.00 0.47 0.01 0.00 13 1 0.09 0.01 -0.42 -0.04 -0.02 0.25 0.09 0.00 -0.46 14 6 -0.04 0.00 -0.03 0.03 -0.01 0.02 0.04 -0.01 0.04 15 1 0.42 0.00 0.00 -0.25 0.02 0.00 -0.47 0.01 0.00 16 1 0.09 -0.01 0.42 -0.04 0.02 -0.25 -0.09 0.00 -0.46 31 32 33 A A A Frequencies -- 1543.0560 1719.6869 3001.1212 Red. masses -- 1.0932 6.0993 1.0721 Frc consts -- 1.5336 10.6275 5.6892 IR Inten -- 0.3748 1.5262 49.8467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.47 -0.06 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.47 -0.06 0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.15 0.36 -0.15 -0.01 -0.01 0.00 4 1 0.00 0.00 0.00 0.15 0.36 -0.15 0.01 -0.01 0.00 5 6 -0.03 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 6 1 0.21 0.15 0.40 0.02 -0.05 -0.06 0.02 0.04 -0.03 7 1 0.23 0.38 -0.16 0.00 -0.05 0.01 -0.02 -0.01 -0.04 8 6 0.03 -0.04 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 9 1 -0.21 0.15 0.40 -0.02 -0.05 -0.06 -0.02 0.04 -0.03 10 1 -0.23 0.38 -0.16 0.00 -0.05 0.01 0.02 -0.01 -0.04 11 6 -0.01 0.00 0.01 0.06 0.00 0.00 0.01 0.00 -0.05 12 1 0.15 0.02 0.00 0.03 0.03 0.01 0.04 -0.01 0.69 13 1 0.03 -0.01 -0.16 0.10 0.23 -0.14 -0.13 0.00 -0.05 14 6 0.01 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 -0.05 15 1 -0.15 0.02 0.00 -0.03 0.03 0.01 -0.04 -0.01 0.69 16 1 -0.03 -0.01 -0.16 -0.10 0.23 -0.14 0.13 0.00 -0.05 34 35 36 A A A Frequencies -- 3004.2123 3044.2752 3058.1086 Red. masses -- 1.0723 1.0605 1.0629 Frc consts -- 5.7022 5.7908 5.8566 IR Inten -- 12.8339 21.4398 56.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 6 1 0.02 0.05 -0.03 0.17 0.39 -0.29 0.16 0.37 -0.28 7 1 -0.02 -0.01 -0.06 0.15 0.05 0.45 0.14 0.05 0.44 8 6 0.00 0.00 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 9 1 0.02 -0.05 0.03 0.17 -0.39 0.29 -0.16 0.37 -0.28 10 1 -0.02 0.01 0.06 0.15 -0.05 -0.45 -0.14 0.05 0.44 11 6 0.01 0.00 -0.05 0.01 0.00 0.00 0.02 0.00 0.01 12 1 0.04 0.00 0.68 0.00 0.00 -0.02 0.00 0.00 -0.04 13 1 -0.13 0.00 -0.05 -0.09 0.00 -0.02 -0.18 0.00 -0.05 14 6 0.01 0.00 0.05 0.01 0.00 0.00 -0.02 0.00 0.01 15 1 0.04 0.00 -0.68 0.00 0.00 0.02 0.00 0.00 -0.04 16 1 -0.13 0.00 0.05 -0.09 0.00 0.02 0.18 0.00 -0.05 37 38 39 A A A Frequencies -- 3072.6915 3082.3646 3083.2431 Red. masses -- 1.1003 1.0891 1.0953 Frc consts -- 6.1206 6.0966 6.1347 IR Inten -- 25.1203 9.7677 55.6869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 -0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 4 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 5 6 0.00 0.02 -0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 6 1 -0.16 -0.35 0.24 0.09 0.20 -0.14 -0.05 -0.12 0.08 7 1 0.14 0.06 0.39 0.00 0.00 0.00 0.09 0.04 0.28 8 6 0.00 -0.02 0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 9 1 -0.16 0.35 -0.24 -0.09 0.20 -0.14 -0.05 0.12 -0.08 10 1 0.14 -0.06 -0.39 0.00 0.00 0.00 0.09 -0.04 -0.28 11 6 0.03 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 12 1 0.01 0.00 0.02 -0.01 0.00 0.09 0.00 0.00 0.15 13 1 -0.32 0.01 -0.08 0.63 -0.02 0.16 0.58 -0.02 0.15 14 6 0.03 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 15 1 0.01 0.00 -0.02 0.01 0.00 0.09 0.00 0.00 -0.15 16 1 -0.32 -0.01 0.08 -0.63 -0.02 0.16 0.58 0.02 -0.15 40 41 42 A A A Frequencies -- 3100.7177 3163.7954 3186.8974 Red. masses -- 1.1051 1.0848 1.0990 Frc consts -- 6.2600 6.3978 6.5764 IR Inten -- 72.4868 10.7152 42.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.02 2 6 0.00 0.00 0.00 -0.03 0.05 -0.02 0.04 -0.05 0.02 3 1 0.01 0.01 -0.01 0.37 0.55 -0.23 0.37 0.55 -0.23 4 1 -0.01 0.01 -0.01 0.37 -0.55 0.23 -0.37 0.55 -0.23 5 6 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.15 -0.33 0.23 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.17 0.07 0.49 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 -0.33 0.23 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 0.07 0.49 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.16 -0.01 0.04 0.06 0.00 0.01 -0.05 0.00 -0.01 14 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.16 -0.01 0.04 0.06 0.00 -0.01 0.05 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.70087 396.48306 697.29526 X 0.00001 1.00000 0.00000 Y 0.99999 -0.00001 -0.00427 Z 0.00427 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22169 0.21846 0.12421 Rotational constants (GHZ): 4.61924 4.55187 2.58820 1 imaginary frequencies ignored. Zero-point vibrational energy 384695.6 (Joules/Mol) 91.94444 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.46 600.25 642.05 762.93 1004.48 (Kelvin) 1007.10 1106.36 1179.24 1280.99 1361.00 1388.36 1402.34 1441.96 1516.55 1559.45 1590.66 1695.93 1728.74 1801.65 1815.51 1872.42 1948.51 1951.68 1981.52 2015.78 2054.27 2176.50 2189.02 2189.74 2220.11 2474.24 4317.94 4322.39 4380.03 4399.93 4420.91 4434.83 4436.09 4461.24 4551.99 4585.23 Zero-point correction= 0.146523 (Hartree/Particle) Thermal correction to Energy= 0.151523 Thermal correction to Enthalpy= 0.152467 Thermal correction to Gibbs Free Energy= 0.118251 Sum of electronic and zero-point Energies= -234.492631 Sum of electronic and thermal Energies= -234.487631 Sum of electronic and thermal Enthalpies= -234.486687 Sum of electronic and thermal Free Energies= -234.520903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.082 19.617 72.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 93.305 13.656 6.702 Vibration 1 0.631 1.860 2.275 Vibration 2 0.780 1.433 0.902 Vibration 3 0.806 1.369 0.807 Vibration 4 0.885 1.183 0.587 Q Log10(Q) Ln(Q) Total Bot 0.405781D-54 -54.391708 -125.241537 Total V=0 0.100915D+14 13.003957 29.942718 Vib (Bot) 0.118006D-66 -66.928095 -154.107634 Vib (Bot) 1 0.108253D+01 0.034438 0.079297 Vib (Bot) 2 0.421784D+00 -0.374910 -0.863262 Vib (Bot) 3 0.385451D+00 -0.414030 -0.953340 Vib (Bot) 4 0.301531D+00 -0.520668 -1.198883 Vib (V=0) 0.293475D+01 0.467571 1.076621 Vib (V=0) 1 0.169242D+01 0.228508 0.526159 Vib (V=0) 2 0.115414D+01 0.062259 0.143357 Vib (V=0) 3 0.113133D+01 0.053588 0.123391 Vib (V=0) 4 0.108388D+01 0.034983 0.080551 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117649D+06 5.070589 11.675463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001735 -0.000000438 0.000000474 2 6 0.000001735 0.000000436 0.000000473 3 1 -0.000000814 0.000000109 0.000001014 4 1 -0.000000814 -0.000000108 0.000001013 5 6 0.000001709 -0.000001561 -0.000000872 6 1 -0.000000362 0.000000321 -0.000000616 7 1 -0.000000932 0.000000537 -0.000000503 8 6 0.000001708 0.000001560 -0.000000869 9 1 -0.000000364 -0.000000321 -0.000000617 10 1 -0.000000931 -0.000000538 -0.000000504 11 6 -0.000002598 -0.000000253 -0.000000132 12 1 0.000000664 0.000000117 0.000000651 13 1 0.000000601 0.000000412 -0.000000013 14 6 -0.000002599 0.000000252 -0.000000136 15 1 0.000000663 -0.000000116 0.000000651 16 1 0.000000601 -0.000000410 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000000947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001196 RMS 0.000000353 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00005 0.00301 0.00981 0.01341 0.01685 Eigenvalues --- 0.03130 0.03144 0.03915 0.04170 0.04265 Eigenvalues --- 0.04387 0.05008 0.05400 0.07012 0.07036 Eigenvalues --- 0.07663 0.07964 0.08346 0.10169 0.10461 Eigenvalues --- 0.10728 0.11601 0.12091 0.18377 0.19961 Eigenvalues --- 0.20487 0.24341 0.25518 0.26417 0.28621 Eigenvalues --- 0.29757 0.32147 0.32428 0.32837 0.33243 Eigenvalues --- 0.33640 0.33750 0.33852 0.34181 0.35625 Eigenvalues --- 0.35678 0.58846 Eigenvalue 1 is -4.75D-05 should be greater than 0.000000 Eigenvector: D21 D20 D18 D17 D22 1 0.25916 0.25381 0.25381 0.24847 0.24176 D24 D23 D19 D25 D29 1 0.24176 0.23642 0.23642 0.22436 -0.16931 Angle between quadratic step and forces= 58.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00000 0.00000 0.00000 0.00000 2.52636 R2 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R3 2.85112 0.00000 0.00000 0.00001 0.00001 2.85113 R4 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R5 2.85112 0.00000 0.00000 0.00001 0.00001 2.85113 R6 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R7 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R8 2.93921 0.00000 0.00000 0.00000 0.00000 2.93922 R9 2.92794 0.00000 0.00000 -0.00001 -0.00001 2.92793 R10 2.07204 0.00000 0.00000 0.00000 0.00000 2.07204 R11 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 R12 2.92794 0.00000 0.00000 -0.00001 -0.00001 2.92793 R13 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 R14 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 R15 2.08189 0.00000 0.00000 0.00000 0.00000 2.08189 R16 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A1 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A2 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A3 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A4 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A5 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A6 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A7 1.85449 0.00000 0.00000 0.00000 0.00000 1.85448 A8 1.92881 0.00000 0.00000 0.00000 0.00000 1.92880 A9 1.90295 0.00000 0.00000 0.00001 0.00001 1.90296 A10 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90259 A11 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A12 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A13 1.92881 0.00000 0.00000 0.00000 0.00000 1.92880 A14 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90259 A15 1.98588 0.00000 0.00000 0.00000 0.00000 1.98588 A16 1.85449 0.00000 0.00000 0.00000 0.00000 1.85448 A17 1.90295 0.00000 0.00000 0.00001 0.00001 1.90296 A18 1.88402 0.00000 0.00000 0.00001 0.00001 1.88402 A19 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A20 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A21 1.94402 0.00000 0.00000 -0.00001 -0.00001 1.94401 A22 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A23 1.91645 0.00000 0.00000 0.00001 0.00001 1.91646 A24 1.84932 0.00000 0.00000 0.00000 0.00000 1.84932 A25 1.94323 0.00000 0.00000 0.00000 0.00000 1.94323 A26 1.90623 0.00000 0.00000 0.00000 0.00000 1.90623 A27 1.94402 0.00000 0.00000 -0.00001 -0.00001 1.94401 A28 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A29 1.91645 0.00000 0.00000 0.00001 0.00001 1.91646 A30 1.84932 0.00000 0.00000 0.00000 0.00000 1.84932 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13478 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D3 3.13478 0.00000 0.00000 0.00002 0.00002 3.13480 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.77686 0.00000 0.00000 0.00000 0.00000 0.77686 D6 -1.32413 0.00000 0.00000 0.00000 0.00000 -1.32413 D7 2.92239 0.00000 0.00000 0.00001 0.00001 2.92240 D8 -2.37141 0.00000 0.00000 0.00002 0.00002 -2.37139 D9 1.81078 0.00000 0.00000 0.00002 0.00002 1.81080 D10 -0.22588 0.00000 0.00000 0.00002 0.00002 -0.22585 D11 -0.77686 0.00000 0.00000 0.00000 0.00000 -0.77686 D12 1.32413 0.00000 0.00000 0.00000 0.00000 1.32413 D13 -2.92239 0.00000 0.00000 -0.00001 -0.00001 -2.92240 D14 2.37141 0.00000 0.00000 -0.00002 -0.00002 2.37140 D15 -1.81078 0.00000 0.00000 -0.00002 -0.00002 -1.81080 D16 0.22588 0.00000 0.00000 -0.00002 -0.00002 0.22585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D18 2.03196 0.00000 0.00000 0.00000 0.00000 2.03196 D19 -2.14759 0.00000 0.00000 0.00000 0.00000 -2.14759 D20 -2.03196 0.00000 0.00000 0.00001 0.00001 -2.03194 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D22 2.10363 0.00000 0.00000 0.00001 0.00001 2.10364 D23 2.14760 0.00000 0.00000 0.00001 0.00001 2.14760 D24 -2.10363 0.00000 0.00000 0.00000 0.00000 -2.10363 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D26 2.89494 0.00000 0.00000 0.00000 0.00000 2.89494 D27 0.79135 0.00000 0.00000 0.00000 0.00000 0.79135 D28 -1.22699 0.00000 0.00000 0.00000 0.00000 -1.22699 D29 -1.38076 0.00000 0.00000 0.00000 0.00000 -1.38076 D30 2.79883 0.00000 0.00000 0.00001 0.00001 2.79884 D31 0.78050 0.00000 0.00000 0.00000 0.00000 0.78050 D32 0.73328 0.00000 0.00000 0.00000 0.00000 0.73328 D33 -1.37032 0.00000 0.00000 0.00000 0.00000 -1.37031 D34 2.89453 0.00000 0.00000 0.00000 0.00000 2.89453 D35 -0.73328 0.00000 0.00000 -0.00001 -0.00001 -0.73329 D36 1.37032 0.00000 0.00000 -0.00001 -0.00001 1.37031 D37 -2.89454 0.00000 0.00000 -0.00001 -0.00001 -2.89454 D38 -2.89494 0.00000 0.00000 0.00000 0.00000 -2.89495 D39 -0.79135 0.00000 0.00000 -0.00001 -0.00001 -0.79136 D40 1.22699 0.00000 0.00000 0.00000 0.00000 1.22698 D41 1.38075 0.00000 0.00000 -0.00001 -0.00001 1.38075 D42 -2.79884 0.00000 0.00000 -0.00001 -0.00001 -2.79885 D43 -0.78050 0.00000 0.00000 -0.00001 -0.00001 -0.78051 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.034913D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5087 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5087 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0965 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5554 -DE/DX = 0.0 ! ! R9 R(5,11) 1.5494 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0965 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0959 -DE/DX = 0.0 ! ! R12 R(8,14) 1.5494 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1017 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0959 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1017 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4083 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.1133 -DE/DX = 0.0 ! ! A3 A(3,1,14) 119.4772 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.4083 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.1133 -DE/DX = 0.0 ! ! A6 A(4,2,11) 119.4772 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.2542 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.5125 -DE/DX = 0.0 ! ! A9 A(6,5,11) 109.031 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0106 -DE/DX = 0.0 ! ! A11 A(7,5,11) 107.9463 -DE/DX = 0.0 ! ! A12 A(8,5,11) 113.7828 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.5125 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.0106 -DE/DX = 0.0 ! ! A15 A(5,8,14) 113.7828 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.2542 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.0311 -DE/DX = 0.0 ! ! A18 A(10,8,14) 107.9462 -DE/DX = 0.0 ! ! A19 A(2,11,5) 111.3388 -DE/DX = 0.0 ! ! A20 A(2,11,12) 109.2189 -DE/DX = 0.0 ! ! A21 A(2,11,13) 111.384 -DE/DX = 0.0 ! ! A22 A(5,11,12) 108.9655 -DE/DX = 0.0 ! ! A23 A(5,11,13) 109.8046 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9581 -DE/DX = 0.0 ! ! A25 A(1,14,8) 111.3388 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.2189 -DE/DX = 0.0 ! ! A27 A(1,14,16) 111.384 -DE/DX = 0.0 ! ! A28 A(8,14,15) 108.9655 -DE/DX = 0.0 ! ! A29 A(8,14,16) 109.8046 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9581 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.6098 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.6098 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 44.5106 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -75.8673 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 167.4408 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -135.8719 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 103.7502 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) -12.9417 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -44.5106 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 75.8673 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -167.4408 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 135.872 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -103.7502 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) 12.9418 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 0.0001 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 116.4229 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -123.048 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -116.4226 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 0.0001 -DE/DX = 0.0 ! ! D22 D(7,5,8,14) 120.5293 -DE/DX = 0.0 ! ! D23 D(11,5,8,9) 123.0482 -DE/DX = 0.0 ! ! D24 D(11,5,8,10) -120.5291 -DE/DX = 0.0 ! ! D25 D(11,5,8,14) 0.0001 -DE/DX = 0.0 ! ! D26 D(6,5,11,2) 165.8678 -DE/DX = 0.0 ! ! D27 D(6,5,11,12) 45.3408 -DE/DX = 0.0 ! ! D28 D(6,5,11,13) -70.3012 -DE/DX = 0.0 ! ! D29 D(7,5,11,2) -79.1116 -DE/DX = 0.0 ! ! D30 D(7,5,11,12) 160.3614 -DE/DX = 0.0 ! ! D31 D(7,5,11,13) 44.7194 -DE/DX = 0.0 ! ! D32 D(8,5,11,2) 42.0136 -DE/DX = 0.0 ! ! D33 D(8,5,11,12) -78.5134 -DE/DX = 0.0 ! ! D34 D(8,5,11,13) 165.8446 -DE/DX = 0.0 ! ! D35 D(5,8,14,1) -42.0138 -DE/DX = 0.0 ! ! D36 D(5,8,14,15) 78.5133 -DE/DX = 0.0 ! ! D37 D(5,8,14,16) -165.8447 -DE/DX = 0.0 ! ! D38 D(9,8,14,1) -165.868 -DE/DX = 0.0 ! ! D39 D(9,8,14,15) -45.3409 -DE/DX = 0.0 ! ! D40 D(9,8,14,16) 70.3011 -DE/DX = 0.0 ! ! D41 D(10,8,14,1) 79.1114 -DE/DX = 0.0 ! ! D42 D(10,8,14,15) -160.3615 -DE/DX = 0.0 ! ! 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 10 minutes 52.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:09:21 2014.