Entering Link 1 = C:\G09W\l1.exe PID= 4288. 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 09-Feb-2011 ****************************************** %chk=F:\Computational Lab\Mod 3\15hexadiene_react_gauche_5.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- 1,5-hexadiene React_Gauche_5 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51064 -0.43857 -0.2994 H -2.1386 -0.69549 -1.13411 C -1.56873 -1.15739 0.80189 H -2.22556 -2.00143 0.89374 H -0.96346 -0.9297 1.66035 C -0.59757 0.74749 -0.49748 H -1.16223 1.66402 -0.36505 H -0.20038 0.74246 -1.50741 C 0.59765 0.74762 0.49764 H 1.1623 1.66413 0.36493 H 0.2005 0.74286 1.50757 C 1.51077 -0.43846 0.2998 H 1.11045 -1.39524 0.58516 C 2.72758 -0.36623 -0.19728 H 3.16676 0.57066 -0.48797 H 3.33755 -1.23921 -0.33185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3164 estimate D2E/DX2 ! ! R3 R(1,6) 1.5099 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0748 estimate D2E/DX2 ! ! R6 R(6,7) 1.0846 estimate D2E/DX2 ! ! R7 R(6,8) 1.0852 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5376 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.0307 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.4295 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8671 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8484 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.2843 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.448 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.8633 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.3874 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9438 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7775 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3109 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7758 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.313 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.387 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.944 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4461 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8652 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0328 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4289 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5361 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8478 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8682 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2837 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.2347 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.5529 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.2091 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 1.0033 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 79.5649 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -38.7918 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -159.4615 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -100.9737 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 140.6697 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 20.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -174.9784 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -57.8955 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 63.6677 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -53.6205 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 63.4623 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -174.9744 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.4619 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.4552 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.892 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.049 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4079 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.9811 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5619 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6244 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9187 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0037 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2018 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5572 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2373 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510635 -0.438569 -0.299398 2 1 0 -2.138602 -0.695490 -1.134114 3 6 0 -1.568730 -1.157392 0.801886 4 1 0 -2.225555 -2.001428 0.893740 5 1 0 -0.963462 -0.929695 1.660346 6 6 0 -0.597570 0.747493 -0.497481 7 1 0 -1.162234 1.664020 -0.365047 8 1 0 -0.200380 0.742462 -1.507410 9 6 0 0.597652 0.747625 0.497635 10 1 0 1.162302 1.664128 0.364932 11 1 0 0.200505 0.742860 1.507566 12 6 0 1.510770 -0.438463 0.299797 13 1 0 1.110448 -1.395237 0.585164 14 6 0 2.727577 -0.366235 -0.197284 15 1 0 3.166759 0.570661 -0.487973 16 1 0 3.337548 -1.239206 -0.331846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075687 0.000000 3 C 1.316399 2.070315 0.000000 4 H 2.092179 2.413550 1.073431 0.000000 5 H 2.093132 3.040529 1.074779 1.824603 0.000000 6 C 1.509857 2.205059 2.502018 3.484594 2.757364 7 H 2.132270 2.666842 3.080153 4.018794 3.296830 8 H 2.137966 2.442082 3.288568 4.170826 3.662388 9 C 2.546997 3.497466 2.900839 3.960390 2.569508 10 H 3.465150 4.325611 3.951006 5.019315 3.595121 11 H 2.754795 3.810347 2.690564 3.713983 2.043428 12 C 3.080247 3.929387 3.201917 4.093379 2.866047 13 H 2.927070 3.741910 2.698432 3.404645 2.381984 14 C 4.240059 4.966463 4.481353 5.328950 4.170377 15 H 4.788750 5.492495 5.203342 6.132033 4.891326 16 H 4.913955 5.561248 5.036229 5.747274 4.750085 6 7 8 9 10 6 C 0.000000 7 H 1.084623 0.000000 8 H 1.085239 1.754829 0.000000 9 C 1.555253 2.163608 2.158029 0.000000 10 H 2.163591 2.436460 2.492395 1.084629 0.000000 11 H 2.158045 2.492443 3.041511 1.085223 1.754823 12 C 2.547006 3.465170 2.754744 1.509877 2.132267 13 H 2.946309 3.927727 3.266020 2.205102 3.067720 14 C 3.519532 4.390980 3.393901 2.502034 2.624604 15 H 3.768492 4.466624 3.522271 2.757364 2.437409 16 H 4.411299 5.355171 4.222072 3.484619 3.694123 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 H 2.500056 1.075690 0.000000 14 C 3.243871 1.316406 2.070308 0.000000 15 H 3.579175 2.093135 3.040525 1.074782 0.000000 16 H 4.141626 2.092195 2.413550 1.073429 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711777 0.072119 -0.498124 2 1 0 -2.321547 0.229919 -1.370122 3 6 0 -1.895443 -1.005057 0.235951 4 1 0 -2.638058 -1.739612 -0.011449 5 1 0 -1.312334 -1.196244 1.118323 6 6 0 -0.674767 1.132118 -0.214079 7 1 0 -1.149402 1.983267 0.262022 8 1 0 -0.231884 1.473320 -1.144229 9 6 0 0.464925 0.613661 0.708480 10 1 0 1.125258 1.440676 0.946018 11 1 0 0.021093 0.263485 1.634816 12 6 0 1.261660 -0.498040 0.068899 13 1 0 0.753175 -1.439344 -0.042894 14 6 0 2.502075 -0.376193 -0.354715 15 1 0 3.047419 0.544614 -0.255371 16 1 0 3.026247 -1.191725 -0.815587 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8224255 2.1302828 1.8717983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5192525194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687208599 A.U. after 12 cycles Convg = 0.3928D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17392 -11.16937 -11.16715 -11.16691 -11.15680 Alpha occ. eigenvalues -- -11.15354 -1.10278 -1.04675 -0.97213 -0.87801 Alpha occ. eigenvalues -- -0.76239 -0.73556 -0.66934 -0.62743 -0.60762 Alpha occ. eigenvalues -- -0.59229 -0.55431 -0.52569 -0.49450 -0.47942 Alpha occ. eigenvalues -- -0.46428 -0.36275 -0.35668 Alpha virt. eigenvalues -- 0.18455 0.19522 0.27709 0.28605 0.31592 Alpha virt. eigenvalues -- 0.32427 0.33673 0.36438 0.37166 0.37835 Alpha virt. eigenvalues -- 0.38972 0.41671 0.42232 0.50952 0.52137 Alpha virt. eigenvalues -- 0.59741 0.62092 0.85530 0.91444 0.92978 Alpha virt. eigenvalues -- 0.95960 0.98564 1.00997 1.03560 1.05504 Alpha virt. eigenvalues -- 1.08632 1.09340 1.12310 1.12444 1.14560 Alpha virt. eigenvalues -- 1.17307 1.20430 1.29735 1.33009 1.33934 Alpha virt. eigenvalues -- 1.37088 1.39024 1.40276 1.41473 1.43454 Alpha virt. eigenvalues -- 1.45476 1.49429 1.62150 1.64369 1.66248 Alpha virt. eigenvalues -- 1.75379 1.76891 1.98281 2.09991 2.29684 Alpha virt. eigenvalues -- 2.55757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276402 0.403945 0.539408 -0.049008 -0.054342 0.263738 2 H 0.403945 0.451243 -0.042659 -0.002340 0.002164 -0.037331 3 C 0.539408 -0.042659 5.226481 0.397138 0.401258 -0.080082 4 H -0.049008 -0.002340 0.397138 0.460598 -0.021625 0.002552 5 H -0.054342 0.002164 0.401258 -0.021625 0.468907 -0.002753 6 C 0.263738 -0.037331 -0.080082 0.002552 -0.002753 5.447599 7 H -0.047896 0.000419 -0.000106 -0.000062 0.000110 0.383629 8 H -0.046250 -0.001861 0.002331 -0.000044 0.000047 0.382651 9 C -0.078555 0.002250 -0.009704 0.000085 -0.001147 0.259416 10 H 0.003410 -0.000027 0.000055 0.000000 0.000062 -0.038976 11 H -0.002143 -0.000018 -0.000411 -0.000006 0.001471 -0.048135 12 C -0.000251 -0.000101 -0.002843 0.000009 -0.000719 -0.091128 13 H 0.001936 -0.000009 0.001593 0.000071 -0.000321 -0.000185 14 C 0.000221 -0.000002 0.000162 0.000000 0.000047 0.000177 15 H -0.000004 0.000000 -0.000002 0.000000 -0.000001 0.000058 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000068 7 8 9 10 11 12 1 C -0.047896 -0.046250 -0.078555 0.003410 -0.002143 -0.000251 2 H 0.000419 -0.001861 0.002250 -0.000027 -0.000018 -0.000101 3 C -0.000106 0.002331 -0.009704 0.000055 -0.000411 -0.002843 4 H -0.000062 -0.000044 0.000085 0.000000 -0.000006 0.000009 5 H 0.000110 0.000047 -0.001147 0.000062 0.001471 -0.000719 6 C 0.383629 0.382651 0.259416 -0.038976 -0.048135 -0.091128 7 H 0.499632 -0.024777 -0.039632 -0.001713 -0.001204 0.003893 8 H -0.024777 0.502590 -0.042031 -0.001265 0.003382 -0.000676 9 C -0.039632 -0.042031 5.445947 0.396151 0.385954 0.269779 10 H -0.001713 -0.001265 0.396151 0.487797 -0.023179 -0.048986 11 H -0.001204 0.003382 0.385954 -0.023179 0.512752 -0.048653 12 C 0.003893 -0.000676 0.269779 -0.048986 -0.048653 5.294240 13 H -0.000006 -0.000002 -0.037231 0.002057 -0.001252 0.397855 14 C -0.000016 0.001369 -0.081313 0.001310 0.001323 0.540890 15 H -0.000004 0.000103 -0.001726 0.002285 0.000055 -0.055278 16 H 0.000001 -0.000012 0.002606 0.000055 -0.000060 -0.051455 13 14 15 16 1 C 0.001936 0.000221 -0.000004 0.000001 2 H -0.000009 -0.000002 0.000000 0.000000 3 C 0.001593 0.000162 -0.000002 0.000000 4 H 0.000071 0.000000 0.000000 0.000000 5 H -0.000321 0.000047 -0.000001 0.000000 6 C -0.000185 0.000177 0.000058 -0.000068 7 H -0.000006 -0.000016 -0.000004 0.000001 8 H -0.000002 0.001369 0.000103 -0.000012 9 C -0.037231 -0.081313 -0.001726 0.002606 10 H 0.002057 0.001310 0.002285 0.000055 11 H -0.001252 0.001323 0.000055 -0.000060 12 C 0.397855 0.540890 -0.055278 -0.051455 13 H 0.439878 -0.040221 0.002210 -0.001900 14 C -0.040221 5.199102 0.399637 0.397123 15 H 0.002210 0.399637 0.474297 -0.021996 16 H -0.001900 0.397123 -0.021996 0.467045 Mulliken atomic charges: 1 1 C -0.210611 2 H 0.224328 3 C -0.432616 4 H 0.212632 5 H 0.206842 6 C -0.441163 7 H 0.227731 8 H 0.224446 9 C -0.470848 10 H 0.220963 11 H 0.220124 12 C -0.206575 13 H 0.235529 14 C -0.419808 15 H 0.200367 16 H 0.208660 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013717 3 C -0.013142 6 C 0.011014 9 C -0.029761 12 C 0.028953 14 C -0.010782 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 713.7670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2385 Y= 0.3224 Z= -0.0453 Tot= 0.4035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4224 YY= -37.3166 ZZ= -39.7187 XY= 1.0693 XZ= 0.3183 YZ= -0.2003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6032 YY= 1.5027 ZZ= -0.8994 XY= 1.0693 XZ= 0.3183 YZ= -0.2003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7265 YYY= -0.4189 ZZZ= 0.4561 XYY= -0.6068 XXY= -1.0906 XXZ= -7.9660 XZZ= -3.4424 YZZ= 0.8253 YYZ= 0.3290 XYZ= 2.7828 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -667.7022 YYYY= -201.9229 ZZZZ= -108.1943 XXXY= 12.8231 XXXZ= 0.7878 YYYX= 3.0021 YYYZ= 2.1176 ZZZX= 3.1839 ZZZY= -2.8162 XXYY= -134.3910 XXZZ= -133.1259 YYZZ= -52.4026 XXYZ= 6.0156 YYXZ= -3.6035 ZZXY= -0.6427 N-N= 2.215192525194D+02 E-N=-9.812718352639D+02 KE= 2.312981613557D+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 -0.001284432 -0.002860176 0.000142689 2 1 -0.000557098 0.000290039 0.000199161 3 6 -0.003740302 -0.001277598 0.001079079 4 1 -0.000843539 0.000906321 0.000056120 5 1 -0.002821391 -0.003205240 -0.001032298 6 6 0.008259448 -0.002590154 0.003913000 7 1 -0.001121872 0.001450754 -0.001415026 8 1 -0.001395418 0.000051644 0.000244986 9 6 -0.000873195 0.003577386 -0.002059896 10 1 -0.000569197 0.000036588 0.000657108 11 1 0.002782459 0.002784027 -0.000136138 12 6 0.000963424 -0.002115299 0.000306048 13 1 0.001089230 0.001582692 -0.001868536 14 6 -0.000043010 0.001361977 0.000123457 15 1 0.000247928 0.000038211 -0.000337949 16 1 -0.000093034 -0.000031171 0.000128197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008259448 RMS 0.002012190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023365127 RMS 0.004584426 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00636 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27209 0.31363 0.31365 Eigenvalues --- 0.35369 0.35371 0.35441 0.35442 0.36520 Eigenvalues --- 0.36521 0.36632 0.36633 0.36800 0.36800 Eigenvalues --- 0.62835 0.62837 RFO step: Lambda=-8.23049824D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.19749953 RMS(Int)= 0.00790627 Iteration 2 RMS(Cart)= 0.01381144 RMS(Int)= 0.00035918 Iteration 3 RMS(Cart)= 0.00011311 RMS(Int)= 0.00035092 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00010 0.00000 0.00027 0.00027 2.03302 R2 2.48763 0.00237 0.00000 0.00372 0.00372 2.49135 R3 2.85322 0.01048 0.00000 0.03255 0.03255 2.88577 R4 2.02849 -0.00019 0.00000 -0.00051 -0.00051 2.02798 R5 2.03104 -0.00309 0.00000 -0.00826 -0.00826 2.02278 R6 2.04964 0.00164 0.00000 0.00451 0.00451 2.05415 R7 2.05080 -0.00074 0.00000 -0.00204 -0.00204 2.04876 R8 2.93900 0.00065 0.00000 0.00233 0.00233 2.94134 R9 2.04965 -0.00035 0.00000 -0.00095 -0.00095 2.04870 R10 2.05077 -0.00116 0.00000 -0.00320 -0.00320 2.04758 R11 2.85325 0.00087 0.00000 0.00270 0.00270 2.85595 R12 2.03276 -0.00231 0.00000 -0.00618 -0.00618 2.02658 R13 2.48765 0.00021 0.00000 0.00033 0.00033 2.48798 R14 2.03104 0.00023 0.00000 0.00060 0.00060 2.03165 R15 2.02849 -0.00004 0.00000 -0.00012 -0.00012 2.02837 A1 2.08633 -0.00841 0.00000 -0.03678 -0.03751 2.04881 A2 2.02512 -0.00821 0.00000 -0.03567 -0.03641 1.98871 A3 2.17170 0.01664 0.00000 0.07303 0.07229 2.24400 A4 2.12698 -0.00260 0.00000 -0.01547 -0.01552 2.11146 A5 2.12665 0.00446 0.00000 0.02649 0.02644 2.15309 A6 2.02954 -0.00186 0.00000 -0.01108 -0.01113 2.01842 A7 1.91023 -0.00814 0.00000 -0.03482 -0.03592 1.87431 A8 1.91748 -0.00661 0.00000 -0.02304 -0.02385 1.89363 A9 1.96153 0.02337 0.00000 0.11253 0.11205 2.07358 A10 1.88398 0.00228 0.00000 -0.02520 -0.02636 1.85761 A11 1.89853 -0.00498 0.00000 -0.01172 -0.01185 1.88668 A12 1.89038 -0.00657 0.00000 -0.02255 -0.02296 1.86742 A13 1.89850 -0.00071 0.00000 -0.01744 -0.01748 1.88102 A14 1.89042 0.00167 0.00000 0.02829 0.02771 1.91813 A15 1.96152 0.00053 0.00000 0.00650 0.00592 1.96744 A16 1.88398 -0.00130 0.00000 -0.02026 -0.01988 1.86410 A17 1.91019 -0.00133 0.00000 -0.02440 -0.02443 1.88576 A18 1.91751 0.00106 0.00000 0.02623 0.02558 1.94309 A19 2.02515 0.00186 0.00000 0.00931 0.00929 2.03444 A20 2.17169 -0.00219 0.00000 -0.00963 -0.00965 2.16204 A21 2.08630 0.00033 0.00000 0.00021 0.00018 2.08648 A22 2.12665 0.00047 0.00000 0.00281 0.00281 2.12945 A23 2.12700 -0.00037 0.00000 -0.00220 -0.00220 2.12480 A24 2.02953 -0.00010 0.00000 -0.00060 -0.00060 2.02894 D1 0.00410 -0.00004 0.00000 0.01307 0.01299 0.01709 D2 -3.13379 0.00076 0.00000 0.03294 0.03285 -3.10094 D3 -3.12779 -0.00197 0.00000 -0.06306 -0.06298 3.09242 D4 0.01751 -0.00117 0.00000 -0.04320 -0.04312 -0.02560 D5 1.38867 -0.00333 0.00000 -0.01789 -0.01728 1.37139 D6 -0.67704 0.00272 0.00000 0.04750 0.04708 -0.62996 D7 -2.78313 0.00012 0.00000 0.01733 0.01701 -2.76612 D8 -1.76232 -0.00147 0.00000 0.05580 0.05649 -1.70584 D9 2.45515 0.00458 0.00000 0.12118 0.12085 2.57600 D10 0.34907 0.00198 0.00000 0.09101 0.09078 0.43985 D11 -3.05395 0.00082 0.00000 0.07626 0.07615 -2.97780 D12 -1.01047 -0.00019 0.00000 0.05826 0.05788 -0.95258 D13 1.11121 0.00264 0.00000 0.11484 0.11477 1.22598 D14 -0.93585 0.00228 0.00000 0.09731 0.09759 -0.83826 D15 1.10763 0.00127 0.00000 0.07931 0.07933 1.18695 D16 -3.05388 0.00410 0.00000 0.13589 0.13621 -2.91767 D17 1.10762 -0.00135 0.00000 0.04854 0.04859 1.15621 D18 -3.13208 -0.00236 0.00000 0.03053 0.03032 -3.10177 D19 -1.01041 0.00047 0.00000 0.08711 0.08721 -0.92320 D20 -1.22259 -0.00107 0.00000 -0.00233 -0.00242 -1.22500 D21 1.90953 -0.00140 0.00000 -0.01535 -0.01546 1.89407 D22 2.94928 0.00040 0.00000 0.03236 0.03226 2.98154 D23 -0.20179 0.00006 0.00000 0.01934 0.01922 -0.18258 D24 0.88356 0.00214 0.00000 0.05608 0.05630 0.93987 D25 -2.26751 0.00181 0.00000 0.04307 0.04326 -2.22424 D26 0.01752 -0.00002 0.00000 0.00207 0.00205 0.01957 D27 -3.12766 0.00010 0.00000 0.00498 0.00497 -3.12269 D28 -3.13386 -0.00035 0.00000 -0.01133 -0.01131 3.13801 D29 0.00414 -0.00024 0.00000 -0.00841 -0.00840 -0.00425 Item Value Threshold Converged? Maximum Force 0.023365 0.000450 NO RMS Force 0.004584 0.000300 NO Maximum Displacement 0.773192 0.001800 NO RMS Displacement 0.198621 0.001200 NO Predicted change in Energy=-4.697393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568841 -0.480030 -0.254252 2 1 0 -2.157837 -0.685498 -1.130767 3 6 0 -1.854624 -1.156386 0.840718 4 1 0 -2.634711 -1.893340 0.846959 5 1 0 -1.354720 -1.002983 1.774709 6 6 0 -0.545445 0.637529 -0.443220 7 1 0 -1.079281 1.581932 -0.374548 8 1 0 -0.154559 0.578868 -1.452757 9 6 0 0.678890 0.703337 0.515596 10 1 0 1.190008 1.642342 0.335730 11 1 0 0.340709 0.722882 1.544815 12 6 0 1.664396 -0.418375 0.281971 13 1 0 1.347739 -1.402293 0.567829 14 6 0 2.850660 -0.251161 -0.264110 15 1 0 3.206616 0.716583 -0.568426 16 1 0 3.517395 -1.075875 -0.429732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.318366 2.049494 0.000000 4 H 2.084752 2.365945 1.073161 0.000000 5 H 2.106184 3.031103 1.070410 1.814341 0.000000 6 C 1.527085 2.196117 2.565264 3.526314 2.874963 7 H 2.122694 2.622287 3.094579 3.998620 3.372974 8 H 2.134918 2.390695 3.340862 4.189471 3.789350 9 C 2.654302 3.561796 3.159583 4.222852 2.938104 10 H 3.530410 4.333304 4.166255 5.233630 3.942594 11 H 2.886178 3.922372 2.974372 4.023026 2.430214 12 C 3.277981 4.083704 3.638730 4.580071 3.418346 13 H 3.167464 3.960819 3.223363 4.022306 2.986518 14 C 4.425434 5.101449 4.917293 5.832711 4.733628 15 H 4.933111 5.573098 5.577621 6.552566 5.408602 16 H 5.124024 5.731674 5.520789 6.336133 5.348118 6 7 8 9 10 6 C 0.000000 7 H 1.087012 0.000000 8 H 1.084158 1.738903 0.000000 9 C 1.556488 2.157650 2.141155 0.000000 10 H 2.151328 2.378617 2.477403 1.084124 0.000000 11 H 2.178264 2.537379 3.041623 1.083531 1.740288 12 C 2.554257 3.458325 2.704140 1.511304 2.115299 13 H 2.960952 3.960316 3.203852 2.209923 3.057540 14 C 3.515022 4.337841 3.336641 2.497117 2.589001 15 H 3.754982 4.376681 3.478291 2.750396 2.396088 16 H 4.409376 5.310029 4.155478 3.480854 3.659421 11 12 13 14 15 11 H 0.000000 12 C 2.156244 0.000000 13 H 2.546562 1.072418 0.000000 14 C 3.243581 1.316582 2.067849 0.000000 15 H 3.560793 2.095173 3.039101 1.075101 0.000000 16 H 4.150384 2.091036 2.410204 1.073368 1.824479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771321 0.135365 -0.499180 2 1 0 -2.311092 0.409184 -1.388609 3 6 0 -2.235357 -0.878842 0.203774 4 1 0 -3.108513 -1.416614 -0.112569 5 1 0 -1.795378 -1.208866 1.122076 6 6 0 -0.590336 1.050878 -0.184384 7 1 0 -0.991100 1.953819 0.269134 8 1 0 -0.131852 1.354442 -1.118751 9 6 0 0.550454 0.516079 0.729532 10 1 0 1.200209 1.349920 0.970057 11 1 0 0.136963 0.160874 1.665958 12 6 0 1.385512 -0.549602 0.057935 13 1 0 0.912942 -1.498776 -0.102769 14 6 0 2.623392 -0.363312 -0.349909 15 1 0 3.133976 0.572736 -0.212214 16 1 0 3.179774 -1.140117 -0.838920 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5304743 1.8464177 1.6896600 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2215737725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687846913 A.U. after 13 cycles Convg = 0.1971D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516204 0.001273937 0.003096386 2 1 0.001382798 0.000308760 -0.002033720 3 6 0.002121012 0.003291019 -0.001513774 4 1 -0.000078385 -0.000266826 -0.000361556 5 1 0.003136295 0.000409600 0.001430434 6 6 0.000779122 -0.001511904 -0.000186200 7 1 -0.000713624 0.000616061 -0.000080956 8 1 -0.000978267 -0.000569170 -0.000904115 9 6 -0.003094591 -0.001181677 -0.001313683 10 1 -0.001463418 0.001436720 -0.000340216 11 1 -0.000047219 -0.002338075 0.001260802 12 6 -0.001905638 0.000260017 0.000257877 13 1 -0.001723167 -0.001670628 0.000331409 14 6 0.000064673 0.000005417 0.000189639 15 1 -0.000024060 -0.000061272 0.000287340 16 1 0.000028264 -0.000001978 -0.000119667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291019 RMS 0.001394501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015616180 RMS 0.003217660 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.38D-04 DEPred=-4.70D-03 R= 1.36D-01 Trust test= 1.36D-01 RLast= 3.73D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00251 0.00632 0.00662 0.01693 0.01761 Eigenvalues --- 0.03174 0.03195 0.03195 0.03208 0.03447 Eigenvalues --- 0.04209 0.05395 0.05530 0.09350 0.10186 Eigenvalues --- 0.12820 0.13462 0.15864 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.21522 0.22000 Eigenvalues --- 0.22016 0.25969 0.28936 0.31361 0.35025 Eigenvalues --- 0.35369 0.35394 0.35436 0.35765 0.36516 Eigenvalues --- 0.36566 0.36632 0.36799 0.36800 0.38556 Eigenvalues --- 0.62835 0.63089 RFO step: Lambda=-1.45312948D-03 EMin= 2.51101453D-03 Quartic linear search produced a step of -0.49142. Iteration 1 RMS(Cart)= 0.19687738 RMS(Int)= 0.00858738 Iteration 2 RMS(Cart)= 0.01908754 RMS(Int)= 0.00015403 Iteration 3 RMS(Cart)= 0.00016484 RMS(Int)= 0.00013686 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00084 -0.00013 0.00137 0.00123 2.03426 R2 2.49135 -0.00325 -0.00183 -0.00037 -0.00219 2.48916 R3 2.88577 -0.00968 -0.01600 0.00395 -0.01204 2.87373 R4 2.02798 0.00024 0.00025 0.00002 0.00027 2.02825 R5 2.02278 0.00277 0.00406 -0.00117 0.00289 2.02567 R6 2.05415 0.00088 -0.00222 0.00408 0.00186 2.05602 R7 2.04876 0.00052 0.00100 -0.00050 0.00051 2.04927 R8 2.94134 -0.00623 -0.00115 -0.01048 -0.01163 2.92971 R9 2.04870 0.00061 0.00047 0.00031 0.00078 2.04947 R10 2.04758 0.00117 0.00157 -0.00025 0.00132 2.04890 R11 2.85595 -0.00138 -0.00133 -0.00063 -0.00195 2.85400 R12 2.02658 0.00213 0.00304 -0.00079 0.00225 2.02883 R13 2.48798 -0.00009 -0.00016 0.00013 -0.00003 2.48795 R14 2.03165 -0.00014 -0.00030 0.00017 -0.00013 2.03152 R15 2.02837 0.00004 0.00006 -0.00002 0.00004 2.02841 A1 2.04881 0.00640 0.01843 -0.00509 0.01335 2.06216 A2 1.98871 0.00238 0.01789 -0.01760 0.00029 1.98900 A3 2.24400 -0.00874 -0.03553 0.02347 -0.01205 2.23195 A4 2.11146 0.00057 0.00763 -0.00718 0.00039 2.11185 A5 2.15309 -0.00176 -0.01299 0.00999 -0.00306 2.15004 A6 2.01842 0.00121 0.00547 -0.00253 0.00288 2.02130 A7 1.87431 0.00497 0.01765 -0.01368 0.00446 1.87877 A8 1.89363 0.00342 0.01172 -0.01137 0.00081 1.89443 A9 2.07358 -0.01562 -0.05506 0.02624 -0.02862 2.04496 A10 1.85761 -0.00194 0.01296 -0.00524 0.00819 1.86580 A11 1.88668 0.00411 0.00582 -0.00052 0.00526 1.89194 A12 1.86742 0.00605 0.01128 0.00173 0.01313 1.88055 A13 1.88102 0.00026 0.00859 -0.00171 0.00693 1.88795 A14 1.91813 0.00146 -0.01362 0.00827 -0.00534 1.91279 A15 1.96744 -0.00419 -0.00291 -0.00874 -0.01153 1.95591 A16 1.86410 -0.00003 0.00977 -0.00354 0.00613 1.87023 A17 1.88576 0.00355 0.01201 0.00941 0.02150 1.90726 A18 1.94309 -0.00075 -0.01257 -0.00338 -0.01582 1.92727 A19 2.03444 -0.00133 -0.00456 0.00153 -0.00303 2.03142 A20 2.16204 0.00064 0.00474 -0.00431 0.00044 2.16249 A21 2.08648 0.00069 -0.00009 0.00268 0.00260 2.08909 A22 2.12945 -0.00016 -0.00138 0.00114 -0.00024 2.12921 A23 2.12480 0.00015 0.00108 -0.00083 0.00025 2.12505 A24 2.02894 0.00001 0.00029 -0.00031 -0.00002 2.02892 D1 0.01709 -0.00029 -0.00638 -0.01412 -0.02058 -0.00349 D2 -3.10094 -0.00172 -0.01614 -0.02880 -0.04501 3.13724 D3 3.09242 0.00067 0.03095 0.00050 0.03151 3.12393 D4 -0.02560 -0.00077 0.02119 -0.01417 0.00708 -0.01852 D5 1.37139 0.00121 0.00849 -0.05777 -0.04965 1.32173 D6 -0.62996 -0.00078 -0.02314 -0.03899 -0.06195 -0.69191 D7 -2.76612 -0.00035 -0.00836 -0.05107 -0.05936 -2.82548 D8 -1.70584 0.00014 -0.02776 -0.07230 -0.10035 -1.80619 D9 2.57600 -0.00185 -0.05939 -0.05352 -0.11264 2.46336 D10 0.43985 -0.00142 -0.04461 -0.06561 -0.11006 0.32979 D11 -2.97780 0.00006 -0.03742 -0.15824 -0.19565 3.10974 D12 -0.95258 0.00094 -0.02845 -0.15900 -0.18733 -1.13991 D13 1.22598 -0.00199 -0.05640 -0.16353 -0.21990 1.00608 D14 -0.83826 -0.00118 -0.04796 -0.15789 -0.20601 -1.04427 D15 1.18695 -0.00030 -0.03898 -0.15865 -0.19770 0.98926 D16 -2.91767 -0.00323 -0.06694 -0.16318 -0.23027 3.13525 D17 1.15621 0.00157 -0.02388 -0.16335 -0.18719 0.96902 D18 -3.10177 0.00245 -0.01490 -0.16411 -0.17887 3.00255 D19 -0.92320 -0.00049 -0.04285 -0.16863 -0.21144 -1.13464 D20 -1.22500 0.00107 0.00119 0.01713 0.01827 -1.20674 D21 1.89407 0.00097 0.00760 0.01176 0.01932 1.91339 D22 2.98154 0.00094 -0.01585 0.01833 0.00250 2.98404 D23 -0.18258 0.00084 -0.00944 0.01296 0.00355 -0.17903 D24 0.93987 -0.00074 -0.02767 0.01885 -0.00881 0.93105 D25 -2.22424 -0.00084 -0.02126 0.01348 -0.00776 -2.23201 D26 0.01957 0.00027 -0.00101 0.00423 0.00323 0.02280 D27 -3.12269 0.00014 -0.00244 0.00342 0.00098 -3.12171 D28 3.13801 0.00015 0.00556 -0.00131 0.00424 -3.14094 D29 -0.00425 0.00002 0.00413 -0.00212 0.00200 -0.00226 Item Value Threshold Converged? Maximum Force 0.015616 0.000450 NO RMS Force 0.003218 0.000300 NO Maximum Displacement 0.665310 0.001800 NO RMS Displacement 0.209420 0.001200 NO Predicted change in Energy=-2.688193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513063 -0.447867 -0.275095 2 1 0 -2.161949 -0.621405 -1.116312 3 6 0 -1.610723 -1.254193 0.761887 4 1 0 -2.319385 -2.060236 0.770570 5 1 0 -1.002653 -1.157848 1.639396 6 6 0 -0.587384 0.746595 -0.445227 7 1 0 -1.180819 1.646970 -0.300673 8 1 0 -0.231970 0.764313 -1.469604 9 6 0 0.650080 0.821403 0.485699 10 1 0 1.220416 1.704726 0.219851 11 1 0 0.325549 0.947300 1.512530 12 6 0 1.531258 -0.398410 0.357252 13 1 0 1.129437 -1.319362 0.735439 14 6 0 2.723115 -0.387732 -0.201948 15 1 0 3.161132 0.513113 -0.592222 16 1 0 3.313354 -1.279833 -0.291032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076483 0.000000 3 C 1.317206 2.057159 0.000000 4 H 2.084060 2.378097 1.073305 0.000000 5 H 2.104725 3.037378 1.071939 1.817401 0.000000 6 C 1.520712 2.191126 2.550980 3.515152 2.853945 7 H 2.121175 2.602577 3.119391 4.023341 3.415058 8 H 2.130125 2.402051 3.309816 4.165785 3.735577 9 C 2.620886 3.543394 3.081495 4.147617 2.824886 10 H 3.514332 4.317014 4.130902 5.196963 3.892489 11 H 2.919347 3.944527 3.026415 4.073262 2.492361 12 C 3.109694 3.982574 3.281484 4.214256 2.939616 13 H 2.960319 3.840488 2.741063 3.527677 2.321429 14 C 4.237236 4.975391 4.523482 5.400914 4.226697 15 H 4.782483 5.467814 5.265699 6.206078 5.010921 16 H 4.897624 5.576160 5.035458 5.784789 4.729625 6 7 8 9 10 6 C 0.000000 7 H 1.087997 0.000000 8 H 1.084427 1.745222 0.000000 9 C 1.550335 2.156881 2.145806 0.000000 10 H 2.151392 2.457684 2.418276 1.084535 0.000000 11 H 2.169457 2.458941 3.039315 1.084229 1.745136 12 C 2.538435 3.460030 2.792544 1.510270 2.130419 13 H 2.934216 3.899992 3.325258 2.207946 3.069074 14 C 3.507889 4.403461 3.415653 2.496466 2.610441 15 H 3.758656 4.497018 3.513693 2.749970 2.417805 16 H 4.398403 5.363196 4.258743 3.480163 3.680895 11 12 13 14 15 11 H 0.000000 12 C 2.144606 0.000000 13 H 2.527422 1.073609 0.000000 14 C 3.235748 1.316565 2.070371 0.000000 15 H 3.557953 2.094962 3.041123 1.075033 0.000000 16 H 4.140041 2.091183 2.413441 1.073388 1.824430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723863 0.073757 -0.468572 2 1 0 -2.351141 0.283136 -1.317982 3 6 0 -1.969217 -1.014349 0.232040 4 1 0 -2.773913 -1.673078 -0.033524 5 1 0 -1.393787 -1.302414 1.089333 6 6 0 -0.647698 1.119712 -0.222787 7 1 0 -1.128221 1.989513 0.220248 8 1 0 -0.247349 1.434200 -1.180284 9 6 0 0.546302 0.709013 0.676785 10 1 0 1.235236 1.545115 0.726991 11 1 0 0.194633 0.523354 1.685453 12 6 0 1.270790 -0.502493 0.139859 13 1 0 0.739044 -1.434201 0.182304 14 6 0 2.478260 -0.463910 -0.383466 15 1 0 3.043870 0.448284 -0.444157 16 1 0 2.954179 -1.344293 -0.771525 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6030946 2.0988663 1.8222702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9210025872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687899773 A.U. after 13 cycles Convg = 0.2872D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002383943 -0.000008734 0.000501141 2 1 -0.000425823 0.000891526 -0.000147128 3 6 -0.000444161 0.001502588 -0.000547274 4 1 -0.000310279 0.000063232 0.000121733 5 1 0.000265552 0.001081501 0.000706376 6 6 -0.000690700 -0.000444363 0.001023761 7 1 0.000150852 0.000540311 -0.001259006 8 1 -0.000450024 -0.000746260 -0.000652233 9 6 -0.002668726 -0.003118078 0.000394276 10 1 -0.000637606 0.000196811 0.000029599 11 1 -0.000549286 -0.001149293 0.001240257 12 6 0.002425005 0.000946239 -0.000656769 13 1 0.000747307 0.000473553 -0.001041912 14 6 0.000180800 -0.000129229 0.000372538 15 1 -0.000133769 -0.000083290 -0.000091731 16 1 0.000156917 -0.000016515 0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118078 RMS 0.000981890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003700047 RMS 0.001191227 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.29D-05 DEPred=-2.69D-04 R= 1.97D-01 Trust test= 1.97D-01 RLast= 6.48D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00633 0.00714 0.01698 0.01795 Eigenvalues --- 0.03189 0.03195 0.03195 0.03239 0.03639 Eigenvalues --- 0.04543 0.05393 0.05535 0.09228 0.09782 Eigenvalues --- 0.12786 0.13465 0.15724 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16134 0.21920 0.22006 Eigenvalues --- 0.23475 0.25601 0.28865 0.31498 0.35048 Eigenvalues --- 0.35354 0.35375 0.35452 0.35907 0.36507 Eigenvalues --- 0.36631 0.36650 0.36799 0.36801 0.38447 Eigenvalues --- 0.62835 0.63040 RFO step: Lambda=-8.51041604D-04 EMin= 4.82287287D-03 Quartic linear search produced a step of -0.44350. Iteration 1 RMS(Cart)= 0.13166557 RMS(Int)= 0.00421532 Iteration 2 RMS(Cart)= 0.00649823 RMS(Int)= 0.00003662 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00003579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03426 0.00023 -0.00055 0.00111 0.00056 2.03482 R2 2.48916 -0.00136 0.00097 -0.00247 -0.00149 2.48767 R3 2.87373 -0.00360 0.00534 -0.01356 -0.00822 2.86551 R4 2.02825 0.00016 -0.00012 0.00035 0.00023 2.02848 R5 2.02567 0.00083 -0.00128 0.00316 0.00188 2.02755 R6 2.05602 0.00020 -0.00083 0.00141 0.00058 2.05660 R7 2.04927 0.00046 -0.00023 0.00083 0.00061 2.04988 R8 2.92971 -0.00037 0.00516 -0.00933 -0.00417 2.92553 R9 2.04947 -0.00018 -0.00034 0.00048 0.00013 2.04961 R10 2.04890 0.00121 -0.00058 0.00210 0.00152 2.05041 R11 2.85400 0.00113 0.00087 -0.00055 0.00032 2.85432 R12 2.02883 -0.00105 -0.00100 0.00112 0.00012 2.02895 R13 2.48795 0.00006 0.00001 -0.00001 0.00000 2.48795 R14 2.03152 -0.00009 0.00006 -0.00019 -0.00013 2.03138 R15 2.02841 0.00010 -0.00002 0.00011 0.00009 2.02850 A1 2.06216 0.00182 -0.00592 0.01313 0.00724 2.06940 A2 1.98900 0.00062 -0.00013 0.00109 0.00100 1.99000 A3 2.23195 -0.00246 0.00534 -0.01430 -0.00892 2.22303 A4 2.11185 0.00046 -0.00017 0.00116 0.00102 2.11287 A5 2.15004 -0.00093 0.00135 -0.00423 -0.00284 2.14720 A6 2.02130 0.00047 -0.00128 0.00306 0.00181 2.02311 A7 1.87877 -0.00069 -0.00198 0.00031 -0.00165 1.87712 A8 1.89443 0.00130 -0.00036 0.00579 0.00544 1.89987 A9 2.04496 -0.00183 0.01269 -0.02513 -0.01242 2.03254 A10 1.86580 -0.00057 -0.00363 0.00014 -0.00347 1.86234 A11 1.89194 0.00140 -0.00233 0.00676 0.00443 1.89637 A12 1.88055 0.00045 -0.00582 0.01387 0.00809 1.88865 A13 1.88795 -0.00119 -0.00308 -0.00170 -0.00479 1.88316 A14 1.91279 -0.00121 0.00237 0.00002 0.00250 1.91529 A15 1.95591 0.00370 0.00511 -0.00337 0.00181 1.95772 A16 1.87023 0.00080 -0.00272 0.00342 0.00066 1.87090 A17 1.90726 -0.00218 -0.00954 0.00661 -0.00296 1.90431 A18 1.92727 -0.00008 0.00701 -0.00457 0.00252 1.92979 A19 2.03142 0.00078 0.00134 -0.00114 0.00019 2.03161 A20 2.16249 -0.00016 -0.00020 0.00030 0.00009 2.16258 A21 2.08909 -0.00061 -0.00115 0.00074 -0.00042 2.08867 A22 2.12921 -0.00012 0.00011 -0.00042 -0.00032 2.12890 A23 2.12505 0.00017 -0.00011 0.00050 0.00039 2.12544 A24 2.02892 -0.00004 0.00001 -0.00008 -0.00008 2.02885 D1 -0.00349 0.00035 0.00913 0.00034 0.00954 0.00605 D2 3.13724 0.00125 0.01996 -0.00766 0.01238 -3.13356 D3 3.12393 -0.00087 -0.01398 -0.00669 -0.02074 3.10319 D4 -0.01852 0.00004 -0.00314 -0.01468 -0.01790 -0.03643 D5 1.32173 -0.00005 0.02202 0.00025 0.02231 1.34404 D6 -0.69191 0.00031 0.02747 -0.00304 0.02447 -0.66744 D7 -2.82548 -0.00004 0.02633 -0.00819 0.01822 -2.80726 D8 -1.80619 0.00112 0.04451 0.00693 0.05138 -1.75481 D9 2.46336 0.00148 0.04996 0.00365 0.05353 2.51689 D10 0.32979 0.00113 0.04881 -0.00150 0.04728 0.37707 D11 3.10974 0.00184 0.08677 0.06299 0.14977 -3.02367 D12 -1.13991 0.00147 0.08308 0.06613 0.14923 -0.99068 D13 1.00608 0.00305 0.09753 0.05798 0.15551 1.16159 D14 -1.04427 0.00075 0.09137 0.05099 0.14236 -0.90192 D15 0.98926 0.00038 0.08768 0.05413 0.14182 1.13107 D16 3.13525 0.00196 0.10212 0.04598 0.14809 -2.99984 D17 0.96902 0.00104 0.08302 0.06182 0.14483 1.11385 D18 3.00255 0.00067 0.07933 0.06496 0.14429 -3.13635 D19 -1.13464 0.00225 0.09378 0.05681 0.15056 -0.98408 D20 -1.20674 -0.00028 -0.00810 0.04533 0.03727 -1.16947 D21 1.91339 -0.00033 -0.00857 0.03957 0.03104 1.94443 D22 2.98404 0.00032 -0.00111 0.04518 0.04408 3.02812 D23 -0.17903 0.00026 -0.00157 0.03942 0.03786 -0.14117 D24 0.93105 0.00070 0.00391 0.03972 0.04358 0.97464 D25 -2.23201 0.00065 0.00344 0.03396 0.03735 -2.19465 D26 0.02280 -0.00011 -0.00143 0.00392 0.00249 0.02528 D27 -3.12171 -0.00004 -0.00044 0.00333 0.00290 -3.11882 D28 -3.14094 -0.00015 -0.00188 -0.00205 -0.00393 3.13832 D29 -0.00226 -0.00008 -0.00088 -0.00263 -0.00352 -0.00578 Item Value Threshold Converged? Maximum Force 0.003700 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.368445 0.001800 NO RMS Displacement 0.131053 0.001200 NO Predicted change in Energy=-1.521680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542510 -0.456402 -0.262989 2 1 0 -2.170995 -0.653311 -1.114862 3 6 0 -1.718171 -1.172181 0.827769 4 1 0 -2.466292 -1.940726 0.871322 5 1 0 -1.137800 -1.031667 1.719177 6 6 0 -0.567598 0.687068 -0.466399 7 1 0 -1.126350 1.615933 -0.369355 8 1 0 -0.194347 0.652637 -1.484327 9 6 0 0.646605 0.737092 0.492717 10 1 0 1.180093 1.662992 0.307053 11 1 0 0.300599 0.766850 1.520669 12 6 0 1.587037 -0.426074 0.282809 13 1 0 1.209667 -1.397659 0.540466 14 6 0 2.800058 -0.309128 -0.215437 15 1 0 3.213659 0.644660 -0.488869 16 1 0 3.432738 -1.162552 -0.369232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076779 0.000000 3 C 1.316416 2.061090 0.000000 4 H 2.084047 2.385281 1.073426 0.000000 5 H 2.103260 3.040135 1.072932 1.819379 0.000000 6 C 1.516362 2.188150 2.540767 3.507113 2.838296 7 H 2.116382 2.607015 3.091430 3.998068 3.372222 8 H 2.130534 2.397737 3.316291 4.175685 3.740243 9 C 2.605330 3.529363 3.057736 4.123613 2.795857 10 H 3.497048 4.314730 4.087700 5.157646 3.824645 11 H 2.841625 3.882223 2.883641 3.925342 2.311506 12 C 3.176930 4.015959 3.431918 4.366921 3.139209 13 H 3.017612 3.837061 2.950528 3.730558 2.652152 14 C 4.345325 5.063476 4.716729 5.619395 4.446517 15 H 4.887177 5.574145 5.418246 6.387189 5.159528 16 H 5.026234 5.676012 5.288172 6.078082 5.026768 6 7 8 9 10 6 C 0.000000 7 H 1.088307 0.000000 8 H 1.084748 1.743482 0.000000 9 C 1.548126 2.158449 2.150124 0.000000 10 H 2.145945 2.404044 2.473650 1.084606 0.000000 11 H 2.169924 2.515814 3.047625 1.085031 1.746266 12 C 2.538277 3.457974 2.731248 1.510440 2.128470 13 H 2.918653 3.920011 3.205426 2.208275 3.069681 14 C 3.520866 4.375641 3.391391 2.496681 2.605099 15 H 3.781562 4.448970 3.550423 2.749876 2.409540 16 H 4.408313 5.339032 4.206435 3.480537 3.676339 11 12 13 14 15 11 H 0.000000 12 C 2.147158 0.000000 13 H 2.544072 1.073673 0.000000 14 C 3.227861 1.316565 2.070177 0.000000 15 H 3.541058 2.094721 3.040819 1.074962 0.000000 16 H 4.135772 2.091451 2.413477 1.073438 1.824369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746017 0.109656 -0.485327 2 1 0 -2.337120 0.357629 -1.350520 3 6 0 -2.081640 -0.946892 0.224614 4 1 0 -2.921932 -1.555263 -0.051135 5 1 0 -1.547864 -1.254866 1.102919 6 6 0 -0.623483 1.089318 -0.203315 7 1 0 -1.065799 1.972730 0.253139 8 1 0 -0.191646 1.408432 -1.145844 9 6 0 0.521844 0.582559 0.706694 10 1 0 1.178837 1.420410 0.913422 11 1 0 0.115730 0.251370 1.656787 12 6 0 1.319820 -0.522809 0.056443 13 1 0 0.806881 -1.452762 -0.101208 14 6 0 2.567931 -0.391327 -0.341397 15 1 0 3.115523 0.523594 -0.204994 16 1 0 3.096657 -1.194301 -0.818837 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1711993 1.9746530 1.7663457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1996227932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689274589 A.U. after 13 cycles Convg = 0.2529D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046804 0.000421660 -0.000191819 2 1 -0.000122200 -0.000229627 0.000165854 3 6 0.000475444 -0.000137701 0.000015455 4 1 0.000056938 -0.000062825 0.000117826 5 1 0.000385206 0.000380799 0.000030435 6 6 -0.000193210 -0.000092672 0.000620112 7 1 0.000350277 0.000356643 -0.000533760 8 1 0.000153737 -0.000379780 -0.000000485 9 6 -0.000951872 -0.000049540 -0.000403780 10 1 0.000098994 0.000085153 0.000587199 11 1 -0.000103666 -0.000574560 0.000119468 12 6 0.000407204 0.000768994 -0.000875091 13 1 -0.000738469 -0.000229786 -0.000094546 14 6 0.000222903 -0.000195235 0.000396866 15 1 -0.000062761 -0.000052872 0.000019593 16 1 0.000068278 -0.000008652 0.000026672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951872 RMS 0.000358880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003453373 RMS 0.000711851 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.37D-03 DEPred=-1.52D-03 R= 9.03D-01 SS= 1.41D+00 RLast= 4.64D-01 DXNew= 5.0454D-01 1.3925D+00 Trust test= 9.03D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00586 0.00811 0.01704 0.01835 Eigenvalues --- 0.03187 0.03195 0.03196 0.03275 0.03690 Eigenvalues --- 0.04712 0.05398 0.05547 0.09267 0.09780 Eigenvalues --- 0.12988 0.13407 0.15904 0.15999 0.16000 Eigenvalues --- 0.16000 0.16041 0.16194 0.21784 0.22000 Eigenvalues --- 0.22835 0.25099 0.27874 0.31563 0.33604 Eigenvalues --- 0.35293 0.35370 0.35445 0.35467 0.36512 Eigenvalues --- 0.36632 0.36684 0.36799 0.36801 0.37076 Eigenvalues --- 0.62833 0.63052 RFO step: Lambda=-4.72154028D-04 EMin= 4.00738532D-03 Quartic linear search produced a step of 0.23172. Iteration 1 RMS(Cart)= 0.07146389 RMS(Int)= 0.00243471 Iteration 2 RMS(Cart)= 0.00330895 RMS(Int)= 0.00002261 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00002233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03482 -0.00002 0.00013 -0.00010 0.00003 2.03485 R2 2.48767 -0.00008 -0.00035 0.00019 -0.00016 2.48751 R3 2.86551 -0.00074 -0.00190 -0.00067 -0.00257 2.86294 R4 2.02848 0.00001 0.00005 -0.00003 0.00003 2.02851 R5 2.02755 0.00028 0.00043 0.00049 0.00093 2.02848 R6 2.05660 0.00008 0.00014 0.00056 0.00070 2.05730 R7 2.04988 0.00007 0.00014 0.00003 0.00017 2.05005 R8 2.92553 -0.00098 -0.00097 -0.00528 -0.00625 2.91929 R9 2.04961 0.00002 0.00003 0.00010 0.00013 2.04974 R10 2.05041 0.00013 0.00035 0.00004 0.00039 2.05080 R11 2.85432 -0.00021 0.00007 -0.00123 -0.00116 2.85316 R12 2.02895 0.00044 0.00003 0.00178 0.00181 2.03076 R13 2.48795 0.00002 0.00000 0.00006 0.00006 2.48800 R14 2.03138 -0.00008 -0.00003 -0.00025 -0.00028 2.03110 R15 2.02850 0.00004 0.00002 0.00014 0.00016 2.02867 A1 2.06940 0.00088 0.00168 0.00242 0.00406 2.07346 A2 1.99000 0.00150 0.00023 0.00867 0.00886 1.99886 A3 2.22303 -0.00238 -0.00207 -0.01055 -0.01265 2.21038 A4 2.11287 0.00050 0.00024 0.00336 0.00359 2.11647 A5 2.14720 -0.00072 -0.00066 -0.00443 -0.00509 2.14210 A6 2.02311 0.00022 0.00042 0.00108 0.00150 2.02461 A7 1.87712 0.00127 -0.00038 0.00932 0.00895 1.88607 A8 1.89987 0.00106 0.00126 0.00265 0.00389 1.90376 A9 2.03254 -0.00345 -0.00288 -0.01743 -0.02030 2.01225 A10 1.86234 -0.00049 -0.00080 0.00015 -0.00070 1.86164 A11 1.89637 0.00084 0.00103 0.00400 0.00504 1.90141 A12 1.88865 0.00096 0.00188 0.00257 0.00442 1.89306 A13 1.88316 0.00101 -0.00111 0.01613 0.01504 1.89820 A14 1.91529 -0.00012 0.00058 -0.00596 -0.00546 1.90983 A15 1.95772 -0.00104 0.00042 -0.00921 -0.00884 1.94888 A16 1.87090 -0.00017 0.00015 -0.00034 -0.00016 1.87074 A17 1.90431 0.00012 -0.00069 0.00585 0.00519 1.90950 A18 1.92979 0.00026 0.00058 -0.00544 -0.00494 1.92484 A19 2.03161 -0.00093 0.00004 -0.00750 -0.00746 2.02415 A20 2.16258 0.00079 0.00002 0.00487 0.00489 2.16747 A21 2.08867 0.00013 -0.00010 0.00274 0.00264 2.09131 A22 2.12890 -0.00007 -0.00007 -0.00040 -0.00048 2.12842 A23 2.12544 0.00007 0.00009 0.00041 0.00050 2.12594 A24 2.02885 0.00000 -0.00002 -0.00001 -0.00003 2.02882 D1 0.00605 -0.00007 0.00221 -0.00793 -0.00570 0.00035 D2 -3.13356 -0.00009 0.00287 -0.01113 -0.00825 3.14137 D3 3.10319 0.00014 -0.00481 0.00811 0.00329 3.10648 D4 -0.03643 0.00011 -0.00415 0.00491 0.00075 -0.03567 D5 1.34404 0.00024 0.00517 -0.03113 -0.02593 1.31811 D6 -0.66744 -0.00039 0.00567 -0.03757 -0.03190 -0.69934 D7 -2.80726 -0.00003 0.00422 -0.03052 -0.02630 -2.83357 D8 -1.75481 0.00006 0.01191 -0.04644 -0.03452 -1.78933 D9 2.51689 -0.00058 0.01240 -0.05288 -0.04049 2.47640 D10 0.37707 -0.00022 0.01096 -0.04583 -0.03489 0.34218 D11 -3.02367 0.00012 0.03471 0.04424 0.07895 -2.94472 D12 -0.99068 0.00043 0.03458 0.04968 0.08424 -0.90644 D13 1.16159 -0.00006 0.03603 0.03197 0.06802 1.22961 D14 -0.90192 0.00003 0.03299 0.04747 0.08045 -0.82146 D15 1.13107 0.00034 0.03286 0.05291 0.08575 1.21682 D16 -2.99984 -0.00015 0.03432 0.03520 0.06953 -2.93032 D17 1.11385 0.00041 0.03356 0.05111 0.08467 1.19852 D18 -3.13635 0.00071 0.03343 0.05655 0.08997 -3.04638 D19 -0.98408 0.00023 0.03489 0.03883 0.07375 -0.91033 D20 -1.16947 0.00069 0.00864 0.07091 0.07953 -1.08994 D21 1.94443 0.00077 0.00719 0.07532 0.08248 2.02691 D22 3.02812 0.00001 0.01022 0.05266 0.06287 3.09099 D23 -0.14117 0.00008 0.00877 0.05706 0.06583 -0.07534 D24 0.97464 -0.00002 0.01010 0.05272 0.06285 1.03748 D25 -2.19465 0.00006 0.00866 0.05713 0.06580 -2.12885 D26 0.02528 -0.00004 0.00058 -0.00252 -0.00195 0.02333 D27 -3.11882 -0.00007 0.00067 -0.00405 -0.00339 -3.12221 D28 3.13832 0.00002 -0.00091 0.00187 0.00097 3.13929 D29 -0.00578 -0.00001 -0.00082 0.00033 -0.00048 -0.00625 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.312991 0.001800 NO RMS Displacement 0.071071 0.001200 NO Predicted change in Energy=-2.658597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563499 -0.446685 -0.250483 2 1 0 -2.219044 -0.650897 -1.079971 3 6 0 -1.709311 -1.140299 0.858738 4 1 0 -2.464143 -1.898447 0.946558 5 1 0 -1.091181 -0.989292 1.723233 6 6 0 -0.573228 0.674016 -0.492601 7 1 0 -1.109641 1.618954 -0.424992 8 1 0 -0.197120 0.601731 -1.507586 9 6 0 0.631228 0.710815 0.474043 10 1 0 1.156568 1.650429 0.341143 11 1 0 0.273008 0.685795 1.498149 12 6 0 1.581858 -0.435177 0.223869 13 1 0 1.181006 -1.420751 0.374839 14 6 0 2.825640 -0.289363 -0.182540 15 1 0 3.260535 0.679778 -0.346410 16 1 0 3.463718 -1.133072 -0.365475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076797 0.000000 3 C 1.316333 2.063477 0.000000 4 H 2.086068 2.392336 1.073440 0.000000 5 H 2.100729 3.040483 1.073423 1.820662 0.000000 6 C 1.515001 2.192968 2.531509 3.502042 2.818650 7 H 2.122100 2.609980 3.101781 4.010977 3.379077 8 H 2.132247 2.416631 3.304675 4.172901 3.710646 9 C 2.584874 3.520408 3.008776 4.075885 2.723514 10 H 3.485209 4.325555 4.033526 5.105938 3.732382 11 H 2.777227 3.826718 2.770027 3.804544 2.172002 12 C 3.180946 4.024102 3.425208 4.362748 3.114526 13 H 2.978614 3.777498 2.943933 3.720507 2.677155 14 C 4.392483 5.136626 4.730129 5.643210 4.411729 15 H 4.954738 5.686352 5.428115 6.410223 5.099672 16 H 5.075162 5.747764 5.315917 6.119377 5.013031 6 7 8 9 10 6 C 0.000000 7 H 1.088677 0.000000 8 H 1.084840 1.743401 0.000000 9 C 1.544820 2.159538 2.150562 0.000000 10 H 2.154230 2.392416 2.519929 1.084675 0.000000 11 H 2.163178 2.545776 3.043441 1.085237 1.746385 12 C 2.527456 3.447411 2.690331 1.509828 2.131754 13 H 2.866677 3.889293 3.087586 2.203558 3.071462 14 C 3.546342 4.380284 3.418607 2.499380 2.612056 15 H 3.836554 4.470645 3.648260 2.754517 2.416934 16 H 4.424779 5.337865 4.209002 3.482486 3.683766 11 12 13 14 15 11 H 0.000000 12 C 2.143235 0.000000 13 H 2.554178 1.074630 0.000000 14 C 3.208049 1.316595 2.072565 0.000000 15 H 3.511091 2.094349 3.042509 1.074813 0.000000 16 H 4.118495 2.091837 2.416940 1.073524 1.824300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764366 0.117901 -0.470841 2 1 0 -2.383001 0.375218 -1.313794 3 6 0 -2.065717 -0.952417 0.233673 4 1 0 -2.910113 -1.565525 -0.018054 5 1 0 -1.492849 -1.267079 1.085170 6 6 0 -0.633045 1.088840 -0.201363 7 1 0 -1.055668 1.980192 0.259178 8 1 0 -0.201612 1.401664 -1.146289 9 6 0 0.500136 0.548493 0.698858 10 1 0 1.141949 1.374619 0.985414 11 1 0 0.074156 0.142194 1.610561 12 6 0 1.321126 -0.502463 -0.008989 13 1 0 0.795917 -1.394427 -0.297758 14 6 0 2.597683 -0.370150 -0.302786 15 1 0 3.155503 0.507888 -0.032401 16 1 0 3.140817 -1.135969 -0.823345 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3669916 1.9637180 1.7605166 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5125948864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689488429 A.U. after 12 cycles Convg = 0.5528D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643826 0.000151873 -0.000298474 2 1 -0.000174190 0.000146913 0.000334993 3 6 0.000096494 -0.000834587 0.000345238 4 1 0.000128652 -0.000029074 -0.000066320 5 1 -0.000764789 -0.000301008 -0.000186444 6 6 -0.000165859 0.000751939 -0.000102557 7 1 -0.000067211 -0.000444186 -0.000219783 8 1 0.000015978 -0.000166321 -0.000113667 9 6 0.000466043 0.000412964 0.000485028 10 1 0.000008405 -0.000253816 -0.000082342 11 1 0.000580454 0.000529468 -0.000129109 12 6 0.000795503 0.000155097 -0.000141353 13 1 -0.000174684 0.000060804 -0.000197484 14 6 -0.000015977 -0.000191931 0.000454330 15 1 -0.000031073 0.000016282 -0.000089432 16 1 -0.000053921 -0.000004419 0.000007374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834587 RMS 0.000337771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002511446 RMS 0.000603231 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 DE= -2.14D-04 DEPred=-2.66D-04 R= 8.04D-01 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 8.4853D-01 9.2441D-01 Trust test= 8.04D-01 RLast= 3.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Eigenvalues --- 0.00290 0.00563 0.00745 0.01713 0.01751 Eigenvalues --- 0.03183 0.03195 0.03196 0.03326 0.03795 Eigenvalues --- 0.04459 0.05378 0.05490 0.09151 0.09624 Eigenvalues --- 0.13028 0.13417 0.15984 0.15998 0.16000 Eigenvalues --- 0.16009 0.16159 0.16261 0.21768 0.22132 Eigenvalues --- 0.23729 0.24356 0.29530 0.31599 0.34924 Eigenvalues --- 0.35364 0.35412 0.35482 0.36049 0.36511 Eigenvalues --- 0.36622 0.36636 0.36799 0.36801 0.40220 Eigenvalues --- 0.62844 0.63571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.52344370D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80432 0.19568 Iteration 1 RMS(Cart)= 0.02029441 RMS(Int)= 0.00016854 Iteration 2 RMS(Cart)= 0.00023844 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03485 -0.00018 -0.00001 0.00001 0.00000 2.03485 R2 2.48751 0.00075 0.00003 0.00029 0.00032 2.48783 R3 2.86294 0.00155 0.00050 0.00052 0.00103 2.86396 R4 2.02851 -0.00008 -0.00001 -0.00006 -0.00007 2.02844 R5 2.02848 -0.00063 -0.00018 -0.00060 -0.00078 2.02769 R6 2.05730 -0.00037 -0.00014 0.00008 -0.00006 2.05724 R7 2.05005 0.00012 -0.00003 0.00055 0.00051 2.05056 R8 2.91929 0.00144 0.00122 -0.00003 0.00119 2.92048 R9 2.04974 -0.00021 -0.00003 -0.00039 -0.00041 2.04933 R10 2.05080 -0.00033 -0.00008 -0.00002 -0.00009 2.05071 R11 2.85316 0.00029 0.00023 0.00069 0.00092 2.85408 R12 2.03076 -0.00002 -0.00035 0.00021 -0.00014 2.03062 R13 2.48800 -0.00023 -0.00001 -0.00027 -0.00028 2.48772 R14 2.03110 0.00002 0.00006 -0.00007 -0.00001 2.03109 R15 2.02867 -0.00003 -0.00003 0.00001 -0.00002 2.02865 A1 2.07346 -0.00126 -0.00079 -0.00143 -0.00222 2.07124 A2 1.99886 -0.00096 -0.00173 -0.00299 -0.00473 1.99414 A3 2.21038 0.00223 0.00248 0.00453 0.00700 2.21738 A4 2.11647 -0.00037 -0.00070 -0.00140 -0.00210 2.11436 A5 2.14210 0.00070 0.00100 0.00224 0.00324 2.14534 A6 2.02461 -0.00033 -0.00029 -0.00084 -0.00113 2.02348 A7 1.88607 -0.00082 -0.00175 -0.00266 -0.00443 1.88164 A8 1.90376 -0.00100 -0.00076 -0.00357 -0.00433 1.89943 A9 2.01225 0.00251 0.00397 0.00306 0.00703 2.01928 A10 1.86164 0.00029 0.00014 -0.00200 -0.00187 1.85977 A11 1.90141 -0.00051 -0.00099 0.00286 0.00187 1.90328 A12 1.89306 -0.00061 -0.00086 0.00191 0.00106 1.89413 A13 1.89820 -0.00011 -0.00294 0.00141 -0.00154 1.89666 A14 1.90983 0.00017 0.00107 0.00212 0.00320 1.91303 A15 1.94888 0.00044 0.00173 0.00018 0.00191 1.95080 A16 1.87074 -0.00012 0.00003 -0.00205 -0.00203 1.86871 A17 1.90950 -0.00019 -0.00102 -0.00002 -0.00104 1.90846 A18 1.92484 -0.00021 0.00097 -0.00168 -0.00070 1.92414 A19 2.02415 -0.00034 0.00146 -0.00283 -0.00137 2.02278 A20 2.16747 0.00042 -0.00096 0.00225 0.00130 2.16877 A21 2.09131 -0.00008 -0.00052 0.00061 0.00009 2.09140 A22 2.12842 0.00002 0.00009 -0.00005 0.00005 2.12847 A23 2.12594 -0.00005 -0.00010 -0.00006 -0.00016 2.12578 A24 2.02882 0.00004 0.00001 0.00012 0.00012 2.02894 D1 0.00035 0.00007 0.00112 -0.00064 0.00048 0.00082 D2 3.14137 0.00015 0.00161 0.00001 0.00162 -3.14019 D3 3.10648 0.00015 -0.00064 0.00311 0.00247 3.10895 D4 -0.03567 0.00023 -0.00015 0.00376 0.00361 -0.03206 D5 1.31811 -0.00047 0.00507 -0.03256 -0.02748 1.29064 D6 -0.69934 0.00016 0.00624 -0.02688 -0.02065 -0.71999 D7 -2.83357 -0.00004 0.00515 -0.02878 -0.02364 -2.85720 D8 -1.78933 -0.00053 0.00676 -0.03619 -0.02942 -1.81875 D9 2.47640 0.00009 0.00792 -0.03050 -0.02259 2.45381 D10 0.34218 -0.00010 0.00683 -0.03241 -0.02558 0.31659 D11 -2.94472 -0.00019 -0.01545 0.01099 -0.00446 -2.94918 D12 -0.90644 -0.00030 -0.01648 0.01051 -0.00598 -0.91241 D13 1.22961 -0.00016 -0.01331 0.00996 -0.00335 1.22626 D14 -0.82146 0.00009 -0.01574 0.01183 -0.00390 -0.82537 D15 1.21682 -0.00002 -0.01678 0.01135 -0.00542 1.21140 D16 -2.93032 0.00013 -0.01360 0.01081 -0.00280 -2.93311 D17 1.19852 -0.00016 -0.01657 0.01203 -0.00454 1.19398 D18 -3.04638 -0.00027 -0.01761 0.01155 -0.00606 -3.05244 D19 -0.91033 -0.00013 -0.01443 0.01100 -0.00343 -0.91376 D20 -1.08994 0.00001 -0.01556 0.04472 0.02916 -1.06078 D21 2.02691 0.00005 -0.01614 0.04617 0.03004 2.05695 D22 3.09099 -0.00001 -0.01230 0.04285 0.03055 3.12154 D23 -0.07534 0.00003 -0.01288 0.04431 0.03143 -0.04392 D24 1.03748 0.00039 -0.01230 0.04636 0.03406 1.07154 D25 -2.12885 0.00043 -0.01288 0.04782 0.03494 -2.09392 D26 0.02333 -0.00010 0.00038 -0.00292 -0.00253 0.02080 D27 -3.12221 -0.00001 0.00066 -0.00096 -0.00030 -3.12251 D28 3.13929 -0.00006 -0.00019 -0.00145 -0.00164 3.13764 D29 -0.00625 0.00003 0.00009 0.00050 0.00059 -0.00566 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.065824 0.001800 NO RMS Displacement 0.020299 0.001200 NO Predicted change in Energy=-6.128107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572905 -0.441733 -0.242137 2 1 0 -2.245769 -0.627446 -1.062049 3 6 0 -1.705772 -1.153120 0.857616 4 1 0 -2.466334 -1.905695 0.943489 5 1 0 -1.074202 -1.024125 1.715419 6 6 0 -0.578628 0.674178 -0.493193 7 1 0 -1.115611 1.619064 -0.430048 8 1 0 -0.212165 0.594220 -1.511416 9 6 0 0.634514 0.718523 0.463225 10 1 0 1.159935 1.655435 0.314308 11 1 0 0.288117 0.707541 1.491583 12 6 0 1.582839 -0.431271 0.218883 13 1 0 1.173194 -1.414999 0.357229 14 6 0 2.833604 -0.291134 -0.167089 15 1 0 3.276922 0.676077 -0.319337 16 1 0 3.468654 -1.137980 -0.345970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076797 0.000000 3 C 1.316504 2.062291 0.000000 4 H 2.084973 2.388462 1.073405 0.000000 5 H 2.102358 3.040436 1.073008 1.819636 0.000000 6 C 1.515544 2.190248 2.536564 3.504745 2.829804 7 H 2.119272 2.592970 3.113097 4.016837 3.404584 8 H 2.129760 2.414528 3.300965 4.166223 3.711416 9 C 2.591607 3.526206 3.022504 4.090530 2.743087 10 H 3.489435 4.324897 4.049129 5.121264 3.759591 11 H 2.791060 3.837162 2.799923 3.836197 2.214652 12 C 3.189258 4.041969 3.426953 4.369758 3.106600 13 H 2.974482 3.784693 2.933839 3.718958 2.654854 14 C 4.409720 5.168568 4.732755 5.650623 4.399098 15 H 4.977577 5.722842 5.436765 6.422248 5.095409 16 H 5.090467 5.781699 5.312582 6.121778 4.989972 6 7 8 9 10 6 C 0.000000 7 H 1.088645 0.000000 8 H 1.085111 1.742377 0.000000 9 C 1.545450 2.161446 2.152097 0.000000 10 H 2.153491 2.394473 2.518353 1.084457 0.000000 11 H 2.166032 2.548331 3.046494 1.085188 1.744863 12 C 2.530021 3.450596 2.695850 1.510314 2.131265 13 H 2.856004 3.881234 3.073763 2.203028 3.070763 14 C 3.561109 4.394805 3.444965 2.500540 2.611904 15 H 3.859468 4.493977 3.688019 2.756179 2.417081 16 H 4.436899 5.350126 4.231691 3.483353 3.683655 11 12 13 14 15 11 H 0.000000 12 C 2.143120 0.000000 13 H 2.564235 1.074556 0.000000 14 C 3.198133 1.316445 2.072425 0.000000 15 H 3.494764 2.094234 3.042369 1.074806 0.000000 16 H 4.110762 2.091601 2.416684 1.073515 1.824355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775172 0.117414 -0.457131 2 1 0 -2.412025 0.386811 -1.282562 3 6 0 -2.062264 -0.964943 0.235156 4 1 0 -2.911747 -1.572862 -0.011849 5 1 0 -1.475554 -1.295538 1.070516 6 6 0 -0.639942 1.088965 -0.203725 7 1 0 -1.062274 1.983128 0.251529 8 1 0 -0.221808 1.395342 -1.157016 9 6 0 0.506483 0.561947 0.688673 10 1 0 1.149193 1.393696 0.955437 11 1 0 0.096643 0.166995 1.612620 12 6 0 1.323193 -0.495805 -0.015027 13 1 0 0.790223 -1.380849 -0.310509 14 6 0 2.603713 -0.377849 -0.296777 15 1 0 3.168939 0.493642 -0.020681 16 1 0 3.142347 -1.148741 -0.814497 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3561103 1.9588275 1.7499355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3015230640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689571898 A.U. after 10 cycles Convg = 0.6170D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197118 0.000004981 -0.000149327 2 1 -0.000196937 0.000068324 0.000238702 3 6 0.000092498 -0.000448433 0.000065373 4 1 0.000057155 -0.000056891 -0.000000922 5 1 -0.000201639 0.000054867 -0.000073038 6 6 -0.000630846 0.000390824 -0.000032942 7 1 0.000284082 -0.000186442 -0.000001101 8 1 0.000307274 -0.000076909 0.000016640 9 6 0.000283222 0.000129586 0.000220008 10 1 0.000106133 -0.000067781 -0.000127911 11 1 -0.000070219 0.000132787 -0.000050761 12 6 0.000271686 0.000168969 -0.000225528 13 1 -0.000080475 -0.000049287 -0.000113840 14 6 0.000003598 -0.000080056 0.000204742 15 1 -0.000009713 0.000014572 -0.000070582 16 1 -0.000018702 0.000000889 0.000100486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630846 RMS 0.000184890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000583710 RMS 0.000162001 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -8.35D-05 DEPred=-6.13D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0392D-01 Trust test= 1.36D+00 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 0 Eigenvalues --- 0.00172 0.00541 0.00671 0.01714 0.01777 Eigenvalues --- 0.03182 0.03192 0.03210 0.03323 0.03749 Eigenvalues --- 0.04461 0.05382 0.05524 0.09319 0.10215 Eigenvalues --- 0.13141 0.13731 0.15998 0.15998 0.16003 Eigenvalues --- 0.16014 0.16192 0.16866 0.21902 0.22253 Eigenvalues --- 0.23876 0.25725 0.29665 0.31552 0.34857 Eigenvalues --- 0.35279 0.35376 0.35468 0.36001 0.36511 Eigenvalues --- 0.36618 0.36633 0.36798 0.36800 0.39072 Eigenvalues --- 0.62826 0.63357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.33059815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91021 -0.70914 -0.20107 Iteration 1 RMS(Cart)= 0.03791845 RMS(Int)= 0.00062737 Iteration 2 RMS(Cart)= 0.00086270 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03485 -0.00007 0.00001 0.00008 0.00009 2.03494 R2 2.48783 0.00024 0.00026 -0.00013 0.00013 2.48796 R3 2.86396 0.00058 0.00042 0.00032 0.00074 2.86470 R4 2.02844 0.00000 -0.00006 0.00014 0.00008 2.02852 R5 2.02769 -0.00017 -0.00053 0.00009 -0.00044 2.02725 R6 2.05724 -0.00030 0.00009 -0.00079 -0.00070 2.05654 R7 2.05056 0.00009 0.00050 0.00038 0.00088 2.05144 R8 2.92048 0.00035 -0.00017 -0.00096 -0.00113 2.91935 R9 2.04933 0.00001 -0.00035 0.00038 0.00003 2.04936 R10 2.05071 -0.00003 -0.00001 0.00050 0.00050 2.05121 R11 2.85408 0.00008 0.00060 0.00016 0.00076 2.85484 R12 2.03062 0.00006 0.00024 0.00008 0.00032 2.03094 R13 2.48772 -0.00010 -0.00025 -0.00012 -0.00036 2.48736 R14 2.03109 0.00002 -0.00007 0.00011 0.00004 2.03113 R15 2.02865 -0.00003 0.00002 -0.00012 -0.00010 2.02855 A1 2.07124 -0.00034 -0.00121 -0.00013 -0.00134 2.06990 A2 1.99414 0.00000 -0.00252 0.00020 -0.00232 1.99181 A3 2.21738 0.00034 0.00383 -0.00014 0.00369 2.22107 A4 2.11436 0.00002 -0.00119 0.00055 -0.00065 2.11372 A5 2.14534 0.00002 0.00192 -0.00106 0.00086 2.14620 A6 2.02348 -0.00004 -0.00073 0.00051 -0.00022 2.02326 A7 1.88164 0.00005 -0.00223 0.00192 -0.00032 1.88132 A8 1.89943 -0.00008 -0.00316 0.00224 -0.00093 1.89850 A9 2.01928 0.00043 0.00232 0.00013 0.00245 2.02173 A10 1.85977 0.00013 -0.00184 0.00125 -0.00061 1.85915 A11 1.90328 -0.00029 0.00272 -0.00336 -0.00063 1.90265 A12 1.89413 -0.00026 0.00185 -0.00204 -0.00018 1.89394 A13 1.89666 0.00003 0.00163 -0.00132 0.00030 1.89697 A14 1.91303 -0.00023 0.00181 -0.00307 -0.00127 1.91176 A15 1.95080 0.00028 -0.00004 0.00181 0.00177 1.95256 A16 1.86871 0.00006 -0.00188 0.00182 -0.00006 1.86865 A17 1.90846 -0.00018 0.00010 -0.00099 -0.00089 1.90757 A18 1.92414 0.00003 -0.00164 0.00172 0.00007 1.92421 A19 2.02278 -0.00011 -0.00275 0.00099 -0.00176 2.02101 A20 2.16877 0.00018 0.00216 -0.00034 0.00182 2.17058 A21 2.09140 -0.00006 0.00062 -0.00055 0.00006 2.09146 A22 2.12847 0.00003 -0.00005 0.00041 0.00035 2.12882 A23 2.12578 -0.00005 -0.00005 -0.00054 -0.00059 2.12519 A24 2.02894 0.00002 0.00010 0.00013 0.00023 2.02917 D1 0.00082 0.00005 -0.00071 0.00247 0.00175 0.00258 D2 -3.14019 0.00010 -0.00018 0.00381 0.00363 -3.13656 D3 3.10895 0.00008 0.00291 -0.00038 0.00253 3.11148 D4 -0.03206 0.00014 0.00344 0.00097 0.00441 -0.02765 D5 1.29064 -0.00005 -0.03022 -0.01939 -0.04961 1.24103 D6 -0.71999 -0.00018 -0.02521 -0.02303 -0.04824 -0.76823 D7 -2.85720 -0.00009 -0.02680 -0.02220 -0.04900 -2.90621 D8 -1.81875 -0.00008 -0.03372 -0.01665 -0.05036 -1.86912 D9 2.45381 -0.00021 -0.02870 -0.02028 -0.04899 2.40481 D10 0.31659 -0.00012 -0.03030 -0.01946 -0.04976 0.26683 D11 -2.94918 -0.00008 0.01181 -0.00372 0.00810 -2.94108 D12 -0.91241 -0.00012 0.01150 -0.00400 0.00750 -0.90492 D13 1.22626 -0.00005 0.01063 -0.00274 0.00789 1.23416 D14 -0.82537 0.00006 0.01262 -0.00372 0.00890 -0.81646 D15 1.21140 0.00002 0.01231 -0.00400 0.00830 1.21970 D16 -2.93311 0.00009 0.01144 -0.00274 0.00870 -2.92441 D17 1.19398 -0.00008 0.01289 -0.00515 0.00774 1.20172 D18 -3.05244 -0.00012 0.01258 -0.00544 0.00713 -3.04530 D19 -0.91376 -0.00006 0.01170 -0.00417 0.00753 -0.90623 D20 -1.06078 0.00012 0.04253 0.01096 0.05349 -1.00729 D21 2.05695 0.00019 0.04393 0.01577 0.05969 2.11664 D22 3.12154 0.00002 0.04045 0.01212 0.05257 -3.10907 D23 -0.04392 0.00009 0.04184 0.01694 0.05878 0.01486 D24 1.07154 0.00003 0.04364 0.00949 0.05314 1.12468 D25 -2.09392 0.00010 0.04503 0.01431 0.05934 -2.03458 D26 0.02080 -0.00010 -0.00270 -0.00478 -0.00748 0.01331 D27 -3.12251 -0.00011 -0.00096 -0.00709 -0.00805 -3.13056 D28 3.13764 -0.00003 -0.00130 0.00023 -0.00107 3.13657 D29 -0.00566 -0.00004 0.00044 -0.00208 -0.00164 -0.00730 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.130082 0.001800 NO RMS Displacement 0.037826 0.001200 NO Predicted change in Energy=-3.580175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589759 -0.431669 -0.229139 2 1 0 -2.299570 -0.588507 -1.023596 3 6 0 -1.689639 -1.165812 0.859175 4 1 0 -2.458281 -1.908516 0.958529 5 1 0 -1.023775 -1.065357 1.694268 6 6 0 -0.588822 0.673679 -0.501884 7 1 0 -1.118400 1.622825 -0.447010 8 1 0 -0.231949 0.577845 -1.522636 9 6 0 0.632902 0.723671 0.442286 10 1 0 1.158112 1.658797 0.281727 11 1 0 0.294844 0.721214 1.473749 12 6 0 1.579362 -0.428518 0.199511 13 1 0 1.155596 -1.411029 0.300147 14 6 0 2.844879 -0.292472 -0.135866 15 1 0 3.302631 0.673226 -0.250500 16 1 0 3.478262 -1.141843 -0.308247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076843 0.000000 3 C 1.316574 2.061582 0.000000 4 H 2.084697 2.386720 1.073448 0.000000 5 H 2.102710 3.040036 1.072775 1.819350 0.000000 6 C 1.515935 2.189053 2.539292 3.506481 2.834875 7 H 2.119102 2.572470 3.131921 4.030036 3.438073 8 H 2.129765 2.425793 3.292145 4.158692 3.698049 9 C 2.593423 3.531290 3.022935 4.092716 2.740923 10 H 3.490247 4.325483 4.052350 5.124654 3.765225 11 H 2.789389 3.831851 2.806553 3.841956 2.231417 12 C 3.197980 4.070344 3.415424 4.366813 3.068580 13 H 2.962476 3.790384 2.909983 3.706894 2.610119 14 C 4.437803 5.228868 4.723842 5.650912 4.348934 15 H 5.015649 5.794334 5.434721 6.427694 5.051988 16 H 5.118148 5.848183 5.298173 6.118419 4.927905 6 7 8 9 10 6 C 0.000000 7 H 1.088275 0.000000 8 H 1.085577 1.742053 0.000000 9 C 1.544851 2.160181 2.151777 0.000000 10 H 2.153203 2.390577 2.521200 1.084475 0.000000 11 H 2.164775 2.549407 3.045716 1.085451 1.745052 12 C 2.531367 3.450205 2.694327 1.510717 2.130985 13 H 2.834124 3.864398 3.033717 2.202353 3.069883 14 C 3.585767 4.412794 3.485319 2.501929 2.612856 15 H 3.899565 4.526132 3.757750 2.758615 2.419417 16 H 4.458115 5.365812 4.265879 3.484181 3.684393 11 12 13 14 15 11 H 0.000000 12 C 2.143724 0.000000 13 H 2.581607 1.074725 0.000000 14 C 3.181367 1.316252 2.072427 0.000000 15 H 3.467293 2.094280 3.042547 1.074826 0.000000 16 H 4.096418 2.091045 2.416067 1.073462 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793285 0.116524 -0.433540 2 1 0 -2.469218 0.405111 -1.220575 3 6 0 -2.042619 -0.988314 0.237678 4 1 0 -2.898307 -1.594862 0.009231 5 1 0 -1.419294 -1.338826 1.037336 6 6 0 -0.654279 1.090854 -0.206818 7 1 0 -1.069971 1.988733 0.246343 8 1 0 -0.252461 1.388943 -1.170230 9 6 0 0.507715 0.575655 0.671194 10 1 0 1.148461 1.412740 0.925791 11 1 0 0.112280 0.182415 1.602429 12 6 0 1.323525 -0.479964 -0.037599 13 1 0 0.781211 -1.347622 -0.366382 14 6 0 2.613610 -0.383337 -0.280221 15 1 0 3.188436 0.470670 0.028805 16 1 0 3.150860 -1.155810 -0.796910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3637266 1.9586491 1.7395484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2207503978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689611927 A.U. after 10 cycles Convg = 0.5809D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136114 0.000301516 -0.000189001 2 1 -0.000021557 -0.000043809 0.000057028 3 6 0.000028637 -0.000157894 0.000071068 4 1 0.000055015 -0.000015188 0.000000493 5 1 0.000021517 0.000071482 -0.000021074 6 6 -0.000531495 0.000058935 -0.000160519 7 1 0.000081911 -0.000070912 0.000019449 8 1 0.000091461 -0.000051119 0.000026119 9 6 0.000281046 -0.000055481 0.000119635 10 1 0.000090298 -0.000043785 -0.000023425 11 1 -0.000051865 -0.000029515 -0.000046525 12 6 -0.000122620 0.000033248 0.000237333 13 1 0.000125518 -0.000019628 -0.000053743 14 6 0.000095807 0.000031377 0.000042220 15 1 -0.000004080 -0.000005574 -0.000025446 16 1 -0.000003480 -0.000003652 -0.000053615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531495 RMS 0.000124678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000441784 RMS 0.000100869 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.00D-05 DEPred=-3.58D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 1.4270D+00 5.5625D-01 Trust test= 1.12D+00 RLast= 1.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 0 Eigenvalues --- 0.00153 0.00555 0.00676 0.01722 0.01770 Eigenvalues --- 0.03170 0.03192 0.03223 0.03321 0.03732 Eigenvalues --- 0.04457 0.05379 0.05515 0.09350 0.10214 Eigenvalues --- 0.13120 0.13693 0.15998 0.16000 0.16004 Eigenvalues --- 0.16054 0.16257 0.16712 0.22053 0.22229 Eigenvalues --- 0.24140 0.25914 0.29063 0.31540 0.34939 Eigenvalues --- 0.35249 0.35378 0.35466 0.35975 0.36513 Eigenvalues --- 0.36633 0.36661 0.36800 0.36802 0.38852 Eigenvalues --- 0.62874 0.63284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.55083946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05297 -0.00575 -0.02089 -0.02633 Iteration 1 RMS(Cart)= 0.00592517 RMS(Int)= 0.00001821 Iteration 2 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03494 -0.00002 0.00001 -0.00005 -0.00004 2.03489 R2 2.48796 0.00009 0.00002 0.00016 0.00017 2.48814 R3 2.86470 -0.00009 0.00002 -0.00023 -0.00021 2.86449 R4 2.02852 -0.00003 0.00000 -0.00008 -0.00008 2.02844 R5 2.02725 0.00000 -0.00004 -0.00002 -0.00006 2.02719 R6 2.05654 -0.00010 -0.00002 -0.00030 -0.00032 2.05622 R7 2.05144 0.00001 0.00008 0.00003 0.00011 2.05155 R8 2.91935 0.00044 -0.00017 0.00167 0.00150 2.92085 R9 2.04936 0.00001 -0.00001 0.00004 0.00002 2.04938 R10 2.05121 -0.00003 0.00003 -0.00011 -0.00008 2.05113 R11 2.85484 0.00001 0.00005 0.00000 0.00005 2.85489 R12 2.03094 -0.00004 0.00006 -0.00008 -0.00002 2.03092 R13 2.48736 0.00010 -0.00003 0.00015 0.00012 2.48747 R14 2.03113 0.00000 -0.00001 0.00000 -0.00001 2.03112 R15 2.02855 0.00001 0.00000 0.00002 0.00002 2.02857 A1 2.06990 0.00006 -0.00007 0.00006 -0.00001 2.06989 A2 1.99181 0.00020 -0.00011 0.00074 0.00063 1.99244 A3 2.22107 -0.00026 0.00019 -0.00072 -0.00053 2.22054 A4 2.11372 0.00008 -0.00004 0.00033 0.00030 2.11401 A5 2.14620 -0.00011 0.00006 -0.00048 -0.00042 2.14579 A6 2.02326 0.00003 -0.00003 0.00015 0.00012 2.02338 A7 1.88132 0.00004 0.00001 0.00021 0.00022 1.88154 A8 1.89850 0.00004 -0.00015 0.00006 -0.00009 1.89841 A9 2.02173 -0.00003 -0.00007 0.00022 0.00015 2.02188 A10 1.85915 0.00003 -0.00014 0.00045 0.00031 1.85946 A11 1.90265 -0.00004 0.00019 -0.00052 -0.00033 1.90232 A12 1.89394 -0.00004 0.00016 -0.00039 -0.00023 1.89371 A13 1.89697 -0.00004 0.00034 -0.00023 0.00011 1.89708 A14 1.91176 -0.00016 -0.00006 -0.00048 -0.00054 1.91122 A15 1.95256 0.00037 -0.00005 0.00170 0.00165 1.95422 A16 1.86865 0.00008 -0.00010 0.00012 0.00002 1.86867 A17 1.90757 -0.00020 0.00004 -0.00112 -0.00108 1.90649 A18 1.92421 -0.00007 -0.00016 -0.00007 -0.00024 1.92397 A19 2.02101 0.00019 -0.00035 0.00115 0.00079 2.02181 A20 2.17058 -0.00011 0.00029 -0.00060 -0.00031 2.17027 A21 2.09146 -0.00008 0.00008 -0.00058 -0.00051 2.09095 A22 2.12882 0.00000 0.00001 0.00005 0.00005 2.12887 A23 2.12519 0.00000 -0.00003 0.00000 -0.00003 2.12516 A24 2.02917 -0.00001 0.00002 -0.00004 -0.00002 2.02915 D1 0.00258 0.00001 -0.00003 -0.00049 -0.00053 0.00205 D2 -3.13656 -0.00001 0.00005 -0.00141 -0.00136 -3.13791 D3 3.11148 0.00007 0.00034 0.00293 0.00326 3.11474 D4 -0.02765 0.00005 0.00042 0.00201 0.00243 -0.02522 D5 1.24103 0.00004 -0.00461 -0.00323 -0.00784 1.23319 D6 -0.76823 -0.00004 -0.00437 -0.00390 -0.00827 -0.77650 D7 -2.90621 -0.00001 -0.00440 -0.00360 -0.00800 -2.91421 D8 -1.86912 -0.00002 -0.00497 -0.00651 -0.01148 -1.88060 D9 2.40481 -0.00010 -0.00473 -0.00718 -0.01191 2.39290 D10 0.26683 -0.00006 -0.00476 -0.00688 -0.01164 0.25519 D11 -2.94108 0.00001 0.00230 0.00118 0.00348 -2.93760 D12 -0.90492 -0.00001 0.00233 0.00094 0.00327 -0.90165 D13 1.23416 0.00004 0.00205 0.00166 0.00371 1.23786 D14 -0.81646 0.00000 0.00241 0.00121 0.00361 -0.81285 D15 1.21970 -0.00002 0.00244 0.00096 0.00340 1.22310 D16 -2.92441 0.00004 0.00216 0.00168 0.00384 -2.92057 D17 1.20172 0.00000 0.00242 0.00125 0.00367 1.20539 D18 -3.04530 -0.00002 0.00246 0.00100 0.00346 -3.04184 D19 -0.90623 0.00004 0.00218 0.00172 0.00390 -0.90233 D20 -1.00729 0.00003 0.00630 0.00059 0.00689 -1.00040 D21 2.11664 0.00000 0.00675 -0.00144 0.00531 2.12195 D22 -3.10907 -0.00003 0.00588 0.00053 0.00641 -3.10265 D23 0.01486 -0.00006 0.00633 -0.00149 0.00484 0.01970 D24 1.12468 0.00003 0.00608 0.00109 0.00717 1.13185 D25 -2.03458 0.00000 0.00652 -0.00093 0.00559 -2.02899 D26 0.01331 -0.00001 -0.00057 0.00031 -0.00026 0.01306 D27 -3.13056 0.00006 -0.00053 0.00252 0.00199 -3.12857 D28 3.13657 -0.00004 -0.00011 -0.00177 -0.00188 3.13470 D29 -0.00730 0.00003 -0.00007 0.00044 0.00037 -0.00693 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.019909 0.001800 NO RMS Displacement 0.005921 0.001200 NO Predicted change in Energy=-2.716144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594413 -0.428405 -0.227262 2 1 0 -2.310105 -0.581027 -1.017218 3 6 0 -1.687679 -1.166728 0.858920 4 1 0 -2.456903 -1.908353 0.961323 5 1 0 -1.014780 -1.071098 1.688886 6 6 0 -0.590599 0.673210 -0.503894 7 1 0 -1.117196 1.623970 -0.451681 8 1 0 -0.234266 0.572920 -1.524467 9 6 0 0.632375 0.722992 0.439969 10 1 0 1.158094 1.657727 0.278718 11 1 0 0.294413 0.721413 1.471420 12 6 0 1.579712 -0.428834 0.198736 13 1 0 1.155761 -1.411820 0.293694 14 6 0 2.846707 -0.291842 -0.130870 15 1 0 3.304800 0.674150 -0.241550 16 1 0 3.480472 -1.140743 -0.304211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076820 0.000000 3 C 1.316666 2.061639 0.000000 4 H 2.084915 2.387042 1.073405 0.000000 5 H 2.102534 3.039907 1.072745 1.819358 0.000000 6 C 1.515824 2.189364 2.538941 3.506340 2.833871 7 H 2.119043 2.569995 3.135462 4.033448 3.443241 8 H 2.129646 2.428581 3.289273 4.156439 3.692917 9 C 2.594127 3.532994 3.021459 4.091384 2.737091 10 H 3.490596 4.326648 4.051248 5.123581 3.762504 11 H 2.788416 3.830560 2.805160 3.840001 2.230330 12 C 3.202584 4.078283 3.414115 4.366323 3.060137 13 H 2.966808 3.797490 2.909416 3.707238 2.602671 14 C 4.444264 5.240416 4.722898 5.651041 4.339335 15 H 5.021765 5.805540 5.433665 6.427554 5.042940 16 H 5.125213 5.861097 5.297484 6.119087 4.917782 6 7 8 9 10 6 C 0.000000 7 H 1.088106 0.000000 8 H 1.085634 1.742166 0.000000 9 C 1.545646 2.160509 2.152347 0.000000 10 H 2.153993 2.389889 2.523282 1.084487 0.000000 11 H 2.165049 2.550602 3.045799 1.085409 1.745041 12 C 2.533464 3.451139 2.695080 1.510743 2.130233 13 H 2.834302 3.864963 3.029368 2.202896 3.069584 14 C 3.589644 4.414270 3.490318 2.501801 2.611511 15 H 3.904224 4.527733 3.765782 2.758389 2.417943 16 H 4.461381 5.366930 4.269068 3.484102 3.683026 11 12 13 14 15 11 H 0.000000 12 C 2.143546 0.000000 13 H 2.584500 1.074715 0.000000 14 C 3.179343 1.316314 2.072174 0.000000 15 H 3.463947 2.094362 3.042388 1.074821 0.000000 16 H 4.095298 2.091090 2.415628 1.073470 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797776 0.117902 -0.429146 2 1 0 -2.480202 0.409695 -1.209334 3 6 0 -2.039217 -0.992028 0.236715 4 1 0 -2.895035 -1.599382 0.011114 5 1 0 -1.408214 -1.346255 1.028638 6 6 0 -0.657032 1.091026 -0.206760 7 1 0 -1.070071 1.989881 0.246488 8 1 0 -0.257329 1.387154 -1.171719 9 6 0 0.507409 0.575420 0.669167 10 1 0 1.147927 1.412658 0.923885 11 1 0 0.113297 0.180983 1.600407 12 6 0 1.324669 -0.478571 -0.040433 13 1 0 0.783142 -1.344269 -0.375588 14 6 0 2.615713 -0.381922 -0.278230 15 1 0 3.189983 0.470742 0.035487 16 1 0 3.153911 -1.152171 -0.797265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695658 1.9576319 1.7374123 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1911536872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689614649 A.U. after 9 cycles Convg = 0.5672D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092797 -0.000014717 -0.000052580 2 1 -0.000040459 0.000048601 0.000040225 3 6 0.000042885 -0.000074198 -0.000024777 4 1 -0.000009011 0.000014678 0.000012781 5 1 -0.000011182 0.000051969 0.000007199 6 6 -0.000140021 -0.000017014 -0.000006289 7 1 0.000069489 0.000017958 0.000016651 8 1 0.000049515 -0.000014037 0.000012627 9 6 0.000084793 -0.000007201 0.000093907 10 1 -0.000005482 -0.000003710 -0.000025891 11 1 -0.000080690 0.000008628 -0.000009002 12 6 -0.000164982 -0.000017506 -0.000080914 13 1 0.000079559 -0.000012385 0.000040189 14 6 0.000009578 0.000020442 -0.000093578 15 1 0.000007153 -0.000002349 0.000023368 16 1 0.000016060 0.000000842 0.000046086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164982 RMS 0.000052943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103894 RMS 0.000034467 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.72D-06 DEPred=-2.72D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.4270D+00 9.3827D-02 Trust test= 1.00D+00 RLast= 3.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00145 0.00527 0.00639 0.01716 0.01971 Eigenvalues --- 0.03173 0.03194 0.03258 0.03593 0.03727 Eigenvalues --- 0.04488 0.05388 0.05514 0.09547 0.10057 Eigenvalues --- 0.12959 0.13663 0.15752 0.15999 0.16000 Eigenvalues --- 0.16006 0.16178 0.16554 0.21823 0.22234 Eigenvalues --- 0.23987 0.25731 0.29880 0.31634 0.34931 Eigenvalues --- 0.35254 0.35378 0.35465 0.35988 0.36514 Eigenvalues --- 0.36616 0.36633 0.36800 0.36802 0.39066 Eigenvalues --- 0.62793 0.63357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.60011764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05542 0.07265 -0.30429 0.13768 0.03854 Iteration 1 RMS(Cart)= 0.00205351 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 -0.00001 0.00001 -0.00005 -0.00004 2.03485 R2 2.48814 0.00000 -0.00002 0.00008 0.00005 2.48819 R3 2.86449 -0.00007 0.00000 -0.00023 -0.00023 2.86427 R4 2.02844 0.00000 0.00002 -0.00005 -0.00003 2.02841 R5 2.02719 0.00000 0.00004 -0.00007 -0.00003 2.02717 R6 2.05622 -0.00002 -0.00012 0.00002 -0.00011 2.05612 R7 2.05155 0.00001 0.00002 0.00000 0.00002 2.05157 R8 2.92085 -0.00005 -0.00003 0.00031 0.00028 2.92113 R9 2.04938 0.00000 0.00007 -0.00009 -0.00001 2.04937 R10 2.05113 0.00002 0.00006 -0.00007 -0.00001 2.05111 R11 2.85489 -0.00001 -0.00002 -0.00003 -0.00005 2.85484 R12 2.03092 -0.00002 -0.00001 -0.00005 -0.00005 2.03086 R13 2.48747 0.00004 0.00001 0.00009 0.00010 2.48757 R14 2.03112 0.00000 0.00002 -0.00002 -0.00001 2.03111 R15 2.02857 0.00000 -0.00001 0.00002 0.00001 2.02857 A1 2.06989 0.00003 0.00006 -0.00002 0.00004 2.06993 A2 1.99244 0.00004 0.00023 -0.00004 0.00019 1.99263 A3 2.22054 -0.00007 -0.00030 0.00006 -0.00024 2.22030 A4 2.11401 0.00003 0.00017 -0.00002 0.00015 2.11416 A5 2.14579 -0.00004 -0.00029 0.00005 -0.00023 2.14556 A6 2.02338 0.00002 0.00012 -0.00004 0.00008 2.02346 A7 1.88154 0.00007 0.00041 0.00014 0.00055 1.88209 A8 1.89841 0.00003 0.00049 -0.00043 0.00006 1.89847 A9 2.02188 -0.00006 -0.00013 0.00012 -0.00002 2.02186 A10 1.85946 0.00001 0.00030 -0.00005 0.00024 1.85971 A11 1.90232 -0.00005 -0.00062 0.00006 -0.00057 1.90175 A12 1.89371 0.00000 -0.00039 0.00015 -0.00024 1.89347 A13 1.89708 -0.00002 -0.00026 -0.00019 -0.00045 1.89663 A14 1.91122 -0.00005 -0.00055 0.00026 -0.00029 1.91093 A15 1.95422 0.00001 0.00032 -0.00001 0.00031 1.95453 A16 1.86867 0.00002 0.00036 -0.00018 0.00017 1.86885 A17 1.90649 -0.00001 -0.00019 -0.00012 -0.00031 1.90618 A18 1.92397 0.00005 0.00031 0.00023 0.00055 1.92452 A19 2.02181 0.00010 0.00035 0.00049 0.00083 2.02264 A20 2.17027 -0.00007 -0.00020 -0.00025 -0.00045 2.16982 A21 2.09095 -0.00003 -0.00014 -0.00022 -0.00036 2.09059 A22 2.12887 0.00000 0.00006 -0.00005 0.00001 2.12888 A23 2.12516 0.00000 -0.00007 0.00009 0.00003 2.12519 A24 2.02915 0.00000 0.00001 -0.00004 -0.00003 2.02912 D1 0.00205 0.00000 0.00033 -0.00031 0.00002 0.00207 D2 -3.13791 0.00005 0.00042 0.00104 0.00146 -3.13646 D3 3.11474 -0.00003 -0.00006 -0.00052 -0.00058 3.11417 D4 -0.02522 0.00002 0.00003 0.00083 0.00086 -0.02436 D5 1.23319 0.00001 -0.00095 -0.00297 -0.00391 1.22927 D6 -0.77650 -0.00006 -0.00177 -0.00276 -0.00452 -0.78102 D7 -2.91421 -0.00004 -0.00154 -0.00270 -0.00424 -2.91845 D8 -1.88060 0.00003 -0.00057 -0.00277 -0.00334 -1.88394 D9 2.39290 -0.00003 -0.00139 -0.00256 -0.00395 2.38895 D10 0.25519 -0.00001 -0.00117 -0.00250 -0.00367 0.25152 D11 -2.93760 0.00000 -0.00103 0.00133 0.00031 -2.93729 D12 -0.90165 -0.00002 -0.00105 0.00115 0.00010 -0.90155 D13 1.23786 0.00002 -0.00081 0.00162 0.00080 1.23867 D14 -0.81285 0.00001 -0.00107 0.00165 0.00058 -0.81227 D15 1.22310 0.00000 -0.00110 0.00147 0.00037 1.22347 D16 -2.92057 0.00003 -0.00086 0.00193 0.00107 -2.91950 D17 1.20539 0.00000 -0.00127 0.00170 0.00043 1.20582 D18 -3.04184 -0.00002 -0.00129 0.00152 0.00022 -3.04162 D19 -0.90233 0.00002 -0.00106 0.00198 0.00093 -0.90140 D20 -1.00040 -0.00003 -0.00097 -0.00232 -0.00329 -1.00369 D21 2.12195 0.00000 -0.00053 -0.00150 -0.00204 2.11992 D22 -3.10265 -0.00001 -0.00072 -0.00199 -0.00271 -3.10536 D23 0.01970 0.00003 -0.00028 -0.00118 -0.00146 0.01824 D24 1.13185 -0.00006 -0.00122 -0.00183 -0.00305 1.12879 D25 -2.02899 -0.00003 -0.00078 -0.00102 -0.00180 -2.03079 D26 0.01306 0.00000 -0.00045 0.00033 -0.00012 0.01294 D27 -3.12857 -0.00006 -0.00074 -0.00079 -0.00152 -3.13009 D28 3.13470 0.00004 0.00001 0.00118 0.00119 3.13589 D29 -0.00693 -0.00003 -0.00027 0.00006 -0.00022 -0.00715 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007101 0.001800 NO RMS Displacement 0.002054 0.001200 NO Predicted change in Energy=-6.540914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595168 -0.427618 -0.227431 2 1 0 -2.313214 -0.577629 -1.015720 3 6 0 -1.686775 -1.167652 0.857761 4 1 0 -2.456913 -1.908170 0.961113 5 1 0 -1.012155 -1.073519 1.686482 6 6 0 -0.590587 0.673084 -0.504255 7 1 0 -1.115979 1.624481 -0.452667 8 1 0 -0.233592 0.571811 -1.524512 9 6 0 0.632094 0.722632 0.440244 10 1 0 1.157998 1.657180 0.278554 11 1 0 0.293355 0.721791 1.471434 12 6 0 1.579603 -0.429169 0.199743 13 1 0 1.157190 -1.412516 0.297452 14 6 0 2.846227 -0.291587 -0.131241 15 1 0 3.303424 0.674620 -0.243699 16 1 0 3.480883 -1.140202 -0.302744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076798 0.000000 3 C 1.316694 2.061670 0.000000 4 H 2.085012 2.387228 1.073387 0.000000 5 H 2.102417 3.039829 1.072731 1.819376 0.000000 6 C 1.515704 2.189366 2.538705 3.506187 2.833315 7 H 2.119307 2.568985 3.136724 4.034414 3.444698 8 H 2.129593 2.430002 3.288266 4.155934 3.691037 9 C 2.594139 3.533461 3.020703 4.090768 2.735475 10 H 3.490319 4.326526 4.050665 5.123006 3.761455 11 H 2.788154 3.829964 2.804907 3.839413 2.230188 12 C 3.203381 4.080860 3.412854 4.365843 3.056598 13 H 2.970017 3.803310 2.908960 3.707811 2.598150 14 C 4.444519 5.242515 4.721623 5.650652 4.336202 15 H 5.021095 5.806098 5.432244 6.426808 5.040418 16 H 5.126377 5.864844 5.296435 6.119193 4.914149 6 7 8 9 10 6 C 0.000000 7 H 1.088050 0.000000 8 H 1.085645 1.742289 0.000000 9 C 1.545795 2.160180 2.152306 0.000000 10 H 2.153784 2.388875 2.523013 1.084481 0.000000 11 H 2.164965 2.550144 3.045629 1.085402 1.745143 12 C 2.533832 3.450982 2.694938 1.510716 2.129980 13 H 2.836757 3.866953 3.031729 2.203401 3.069754 14 C 3.589070 4.412902 3.488831 2.501524 2.610698 15 H 3.902719 4.525155 3.763181 2.757914 2.416821 16 H 4.461556 5.366292 4.268610 3.483932 3.682261 11 12 13 14 15 11 H 0.000000 12 C 2.143909 0.000000 13 H 2.584514 1.074687 0.000000 14 C 3.180041 1.316364 2.071981 0.000000 15 H 3.464741 2.094410 3.042253 1.074818 0.000000 16 H 4.095737 2.091154 2.415355 1.073475 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798447 0.118639 -0.428460 2 1 0 -2.483196 0.412494 -1.205802 3 6 0 -2.038076 -0.992858 0.235496 4 1 0 -2.894672 -1.599573 0.011215 5 1 0 -1.405258 -1.348258 1.025422 6 6 0 -0.657151 1.091043 -0.206575 7 1 0 -1.068938 1.990375 0.246731 8 1 0 -0.257165 1.386420 -1.171660 9 6 0 0.507194 0.574923 0.669440 10 1 0 1.147815 1.412182 0.923802 11 1 0 0.112662 0.181019 1.600720 12 6 0 1.324614 -0.479037 -0.039964 13 1 0 0.784486 -1.346414 -0.372935 14 6 0 2.615374 -0.380948 -0.278984 15 1 0 3.188808 0.472779 0.033356 16 1 0 3.154405 -1.151597 -0.796570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3693805 1.9582013 1.7375684 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1973610175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615458 A.U. after 9 cycles Convg = 0.1818D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031384 -0.000000549 0.000053512 2 1 -0.000010309 0.000016304 -0.000002816 3 6 -0.000015958 0.000031071 -0.000018331 4 1 0.000002633 -0.000013236 -0.000006276 5 1 0.000011417 -0.000002021 0.000000113 6 6 0.000025661 -0.000044218 0.000019235 7 1 -0.000009668 0.000007612 -0.000013101 8 1 0.000022963 0.000007911 -0.000001354 9 6 -0.000013492 -0.000000032 -0.000036928 10 1 0.000000443 0.000003861 0.000003069 11 1 -0.000028392 -0.000017298 0.000000632 12 6 -0.000017481 0.000003822 0.000019209 13 1 0.000005698 0.000004139 0.000001106 14 6 0.000001243 0.000000767 0.000002743 15 1 -0.000002881 0.000000193 -0.000009394 16 1 -0.000003260 0.000001674 -0.000011420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053512 RMS 0.000016898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064997 RMS 0.000013465 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -8.10D-07 DEPred=-6.54D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00151 0.00322 0.00646 0.01765 0.01998 Eigenvalues --- 0.03167 0.03198 0.03258 0.03722 0.04027 Eigenvalues --- 0.04581 0.05406 0.05514 0.09488 0.10148 Eigenvalues --- 0.13312 0.13684 0.15797 0.15999 0.16000 Eigenvalues --- 0.16008 0.16142 0.16598 0.21797 0.22287 Eigenvalues --- 0.24104 0.26911 0.30399 0.31947 0.34851 Eigenvalues --- 0.35300 0.35410 0.35467 0.35891 0.36518 Eigenvalues --- 0.36614 0.36633 0.36800 0.36813 0.38819 Eigenvalues --- 0.62787 0.63514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.91553989D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16519 -0.09019 -0.08774 -0.00255 0.01529 Iteration 1 RMS(Cart)= 0.00159304 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03485 0.00001 -0.00001 0.00001 0.00000 2.03486 R2 2.48819 -0.00003 0.00002 -0.00003 -0.00002 2.48817 R3 2.86427 -0.00003 -0.00008 -0.00004 -0.00012 2.86415 R4 2.02841 0.00001 -0.00001 0.00002 0.00000 2.02841 R5 2.02717 0.00001 0.00001 -0.00001 0.00000 2.02717 R6 2.05612 0.00001 -0.00003 0.00003 -0.00001 2.05611 R7 2.05157 0.00001 -0.00001 0.00003 0.00002 2.05160 R8 2.92113 -0.00006 0.00016 -0.00023 -0.00007 2.92105 R9 2.04937 0.00000 0.00001 0.00000 0.00000 2.04938 R10 2.05111 0.00001 -0.00001 0.00002 0.00000 2.05112 R11 2.85484 -0.00002 -0.00003 -0.00006 -0.00009 2.85475 R12 2.03086 -0.00001 -0.00001 -0.00002 -0.00004 2.03083 R13 2.48757 0.00000 0.00003 0.00000 0.00003 2.48760 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 -0.00001 0.00000 2.02857 A1 2.06993 0.00000 0.00006 -0.00006 0.00000 2.06992 A2 1.99263 -0.00001 0.00018 -0.00021 -0.00003 1.99260 A3 2.22030 0.00001 -0.00023 0.00027 0.00003 2.22033 A4 2.11416 0.00000 0.00009 -0.00005 0.00004 2.11420 A5 2.14556 0.00000 -0.00013 0.00006 -0.00007 2.14549 A6 2.02346 0.00000 0.00004 -0.00001 0.00003 2.02350 A7 1.88209 0.00000 0.00018 -0.00013 0.00005 1.88214 A8 1.89847 0.00003 0.00008 0.00016 0.00024 1.89871 A9 2.02186 -0.00002 -0.00013 0.00014 0.00001 2.02187 A10 1.85971 0.00000 0.00010 -0.00007 0.00004 1.85974 A11 1.90175 0.00001 -0.00014 0.00001 -0.00013 1.90161 A12 1.89347 -0.00001 -0.00007 -0.00012 -0.00019 1.89328 A13 1.89663 0.00000 -0.00005 -0.00006 -0.00011 1.89652 A14 1.91093 -0.00001 -0.00012 -0.00007 -0.00019 1.91074 A15 1.95453 -0.00002 0.00012 -0.00012 0.00000 1.95453 A16 1.86885 0.00001 0.00006 0.00011 0.00017 1.86902 A17 1.90618 0.00000 -0.00010 0.00003 -0.00007 1.90611 A18 1.92452 0.00001 0.00008 0.00013 0.00021 1.92473 A19 2.02264 0.00001 0.00024 0.00005 0.00029 2.02293 A20 2.16982 -0.00001 -0.00014 -0.00005 -0.00019 2.16963 A21 2.09059 0.00000 -0.00010 -0.00002 -0.00012 2.09047 A22 2.12888 0.00000 0.00000 0.00000 0.00000 2.12888 A23 2.12519 0.00000 0.00001 0.00000 0.00002 2.12520 A24 2.02912 0.00000 -0.00001 0.00000 -0.00001 2.02911 D1 0.00207 0.00001 -0.00007 0.00047 0.00040 0.00247 D2 -3.13646 -0.00001 0.00007 -0.00005 0.00001 -3.13644 D3 3.11417 0.00001 0.00008 0.00035 0.00043 3.11459 D4 -0.02436 -0.00001 0.00021 -0.00017 0.00004 -0.02432 D5 1.22927 -0.00001 -0.00018 -0.00200 -0.00218 1.22709 D6 -0.78102 -0.00001 -0.00044 -0.00193 -0.00237 -0.78339 D7 -2.91845 0.00000 -0.00031 -0.00200 -0.00231 -2.92077 D8 -1.88394 0.00000 -0.00032 -0.00188 -0.00221 -1.88614 D9 2.38895 -0.00001 -0.00058 -0.00182 -0.00240 2.38655 D10 0.25152 0.00000 -0.00045 -0.00189 -0.00234 0.24918 D11 -2.93729 0.00001 0.00028 0.00070 0.00097 -2.93632 D12 -0.90155 0.00001 0.00026 0.00075 0.00101 -0.90054 D13 1.23867 0.00001 0.00036 0.00078 0.00114 1.23980 D14 -0.81227 0.00000 0.00031 0.00062 0.00093 -0.81134 D15 1.22347 0.00000 0.00029 0.00068 0.00097 1.22444 D16 -2.91950 0.00000 0.00040 0.00070 0.00110 -2.91840 D17 1.20582 0.00000 0.00032 0.00048 0.00080 1.20662 D18 -3.04162 0.00000 0.00030 0.00054 0.00084 -3.04078 D19 -0.90140 0.00000 0.00040 0.00056 0.00096 -0.90044 D20 -1.00369 0.00000 -0.00115 -0.00136 -0.00251 -1.00620 D21 2.11992 -0.00001 -0.00116 -0.00188 -0.00303 2.11688 D22 -3.10536 0.00000 -0.00110 -0.00122 -0.00232 -3.10769 D23 0.01824 -0.00001 -0.00111 -0.00174 -0.00285 0.01539 D24 1.12879 -0.00002 -0.00116 -0.00145 -0.00261 1.12618 D25 -2.03079 -0.00003 -0.00117 -0.00197 -0.00314 -2.03392 D26 0.01294 0.00000 0.00010 0.00000 0.00009 0.01304 D27 -3.13009 0.00002 0.00000 0.00053 0.00054 -3.12955 D28 3.13589 -0.00001 0.00010 -0.00054 -0.00045 3.13544 D29 -0.00715 0.00000 0.00000 -0.00001 0.00000 -0.00715 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006376 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-1.873717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595381 -0.427100 -0.227486 2 1 0 -2.314238 -0.575825 -1.015282 3 6 0 -1.686808 -1.167839 0.857229 4 1 0 -2.457355 -1.907936 0.960565 5 1 0 -1.011371 -1.074919 1.685421 6 6 0 -0.589991 0.672756 -0.504386 7 1 0 -1.114813 1.624523 -0.453896 8 1 0 -0.232010 0.570606 -1.524223 9 6 0 0.631911 0.722403 0.441052 10 1 0 1.157835 1.656990 0.279634 11 1 0 0.292157 0.721575 1.471911 12 6 0 1.579731 -0.429223 0.201227 13 1 0 1.158239 -1.412755 0.300825 14 6 0 2.845753 -0.291229 -0.131947 15 1 0 3.302027 0.675139 -0.246751 16 1 0 3.480709 -1.139633 -0.303378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076799 0.000000 3 C 1.316684 2.061660 0.000000 4 H 2.085027 2.387252 1.073390 0.000000 5 H 2.102368 3.039795 1.072731 1.819397 0.000000 6 C 1.515641 2.189292 2.538659 3.506152 2.833228 7 H 2.119284 2.568133 3.137437 4.035020 3.445920 8 H 2.129724 2.430843 3.287847 4.155659 3.690118 9 C 2.594057 3.533567 3.020376 4.090494 2.734812 10 H 3.490101 4.326380 4.050341 5.122691 3.760986 11 H 2.787509 3.829187 2.804286 3.838701 2.229835 12 C 3.203925 4.082203 3.412648 4.365920 3.055089 13 H 2.972045 3.806663 2.909271 3.708501 2.595852 14 C 4.444239 5.242784 4.721337 5.650689 4.335252 15 H 5.019951 5.804997 5.431741 6.426536 5.039980 16 H 5.126417 5.865671 5.296323 6.119514 4.913074 6 7 8 9 10 6 C 0.000000 7 H 1.088047 0.000000 8 H 1.085658 1.742320 0.000000 9 C 1.545756 2.160045 2.152140 0.000000 10 H 2.153671 2.388315 2.523053 1.084483 0.000000 11 H 2.164790 2.550218 3.045384 1.085405 1.745257 12 C 2.533760 3.450743 2.694298 1.510670 2.129889 13 H 2.837962 3.868000 3.032708 2.203539 3.069818 14 C 3.587801 4.411331 3.486233 2.501375 2.610368 15 H 3.900537 4.522468 3.759293 2.757685 2.416334 16 H 4.460466 5.364889 4.266107 3.483821 3.681948 11 12 13 14 15 11 H 0.000000 12 C 2.144020 0.000000 13 H 2.583970 1.074668 0.000000 14 C 3.181035 1.316381 2.071912 0.000000 15 H 3.466305 2.094421 3.042198 1.074817 0.000000 16 H 4.096658 2.091178 2.415270 1.073474 1.824426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798577 0.119444 -0.428279 2 1 0 -2.484012 0.414671 -1.204498 3 6 0 -2.038127 -0.992732 0.234546 4 1 0 -2.895121 -1.598878 0.010237 5 1 0 -1.404610 -1.349425 1.023328 6 6 0 -0.656510 1.090870 -0.206505 7 1 0 -1.067560 1.990784 0.246307 8 1 0 -0.255686 1.385482 -1.171491 9 6 0 0.507017 0.574156 0.670177 10 1 0 1.147704 1.411202 0.925086 11 1 0 0.111506 0.180221 1.601031 12 6 0 1.324644 -0.479765 -0.038949 13 1 0 0.785239 -1.348077 -0.370590 14 6 0 2.614980 -0.380287 -0.279775 15 1 0 3.187709 0.474554 0.030805 16 1 0 3.154268 -1.150659 -0.797503 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701669 1.9584329 1.7378362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2046905609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615682 A.U. after 8 cycles Convg = 0.9026D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011992 -0.000003391 0.000030197 2 1 -0.000002837 0.000006970 -0.000010267 3 6 0.000007724 0.000008394 -0.000020262 4 1 -0.000006230 0.000003320 0.000000532 5 1 0.000000207 -0.000006389 0.000005975 6 6 0.000044735 -0.000015098 0.000015924 7 1 -0.000023207 0.000003724 -0.000019828 8 1 -0.000013836 -0.000003273 -0.000007140 9 6 -0.000030914 0.000008695 -0.000011949 10 1 0.000001312 0.000000319 0.000016846 11 1 0.000005714 -0.000006154 0.000003835 12 6 0.000031919 0.000010711 -0.000008515 13 1 -0.000013057 0.000000408 0.000014253 14 6 -0.000013816 -0.000009325 -0.000018753 15 1 0.000000814 0.000000692 0.000009935 16 1 -0.000000521 0.000000396 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044735 RMS 0.000014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031360 RMS 0.000009895 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.24D-07 DEPred=-1.87D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.34D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00152 0.00207 0.00648 0.01743 0.02006 Eigenvalues --- 0.03180 0.03233 0.03301 0.03722 0.04235 Eigenvalues --- 0.04634 0.05395 0.05521 0.09527 0.11137 Eigenvalues --- 0.13398 0.13656 0.15997 0.15999 0.16001 Eigenvalues --- 0.16084 0.16327 0.16849 0.22271 0.22336 Eigenvalues --- 0.24730 0.27374 0.30324 0.31853 0.34921 Eigenvalues --- 0.35288 0.35382 0.35467 0.36058 0.36516 Eigenvalues --- 0.36633 0.36724 0.36801 0.36811 0.38837 Eigenvalues --- 0.62920 0.63341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.68577295D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29609 -0.25960 -0.06053 0.01770 0.00635 Iteration 1 RMS(Cart)= 0.00100094 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03486 0.00001 0.00000 0.00002 0.00002 2.03488 R2 2.48817 -0.00001 -0.00001 -0.00001 -0.00002 2.48815 R3 2.86415 -0.00001 -0.00004 -0.00004 -0.00008 2.86406 R4 2.02841 0.00000 0.00000 0.00000 0.00000 2.02842 R5 2.02717 0.00000 0.00000 0.00001 0.00001 2.02718 R6 2.05611 0.00001 0.00001 0.00003 0.00003 2.05614 R7 2.05160 0.00000 0.00000 0.00001 0.00001 2.05161 R8 2.92105 -0.00001 -0.00004 0.00004 0.00000 2.92106 R9 2.04938 0.00000 0.00000 0.00000 0.00000 2.04937 R10 2.05112 0.00000 0.00000 0.00000 0.00000 2.05112 R11 2.85475 0.00000 -0.00003 0.00002 -0.00002 2.85473 R12 2.03083 0.00001 -0.00001 0.00002 0.00000 2.03083 R13 2.48760 -0.00001 0.00001 -0.00002 0.00000 2.48760 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.06992 0.00000 0.00001 0.00000 0.00001 2.06993 A2 1.99260 -0.00002 0.00000 -0.00009 -0.00009 1.99251 A3 2.22033 0.00002 -0.00001 0.00009 0.00008 2.22041 A4 2.11420 -0.00001 0.00001 -0.00004 -0.00003 2.11417 A5 2.14549 0.00001 -0.00002 0.00006 0.00004 2.14552 A6 2.02350 0.00000 0.00001 -0.00002 -0.00001 2.02349 A7 1.88214 -0.00001 0.00003 -0.00013 -0.00010 1.88204 A8 1.89871 -0.00001 0.00008 -0.00013 -0.00005 1.89866 A9 2.02187 0.00000 -0.00002 0.00003 0.00002 2.02188 A10 1.85974 -0.00001 0.00002 -0.00008 -0.00007 1.85968 A11 1.90161 0.00002 -0.00005 0.00019 0.00014 1.90175 A12 1.89328 0.00001 -0.00006 0.00011 0.00005 1.89333 A13 1.89652 0.00001 -0.00005 0.00014 0.00009 1.89660 A14 1.91074 0.00002 -0.00005 0.00006 0.00001 1.91076 A15 1.95453 -0.00003 -0.00004 -0.00008 -0.00012 1.95441 A16 1.86902 -0.00001 0.00006 -0.00005 0.00001 1.86903 A17 1.90611 0.00001 0.00000 -0.00001 -0.00001 1.90610 A18 1.92473 0.00000 0.00009 -0.00007 0.00002 1.92475 A19 2.02293 -0.00002 0.00011 -0.00012 -0.00001 2.02293 A20 2.16963 0.00002 -0.00008 0.00009 0.00001 2.16964 A21 2.09047 0.00001 -0.00004 0.00003 0.00000 2.09047 A22 2.12888 0.00000 0.00000 -0.00001 -0.00002 2.12886 A23 2.12520 0.00000 0.00001 0.00001 0.00002 2.12522 A24 2.02911 0.00000 -0.00001 0.00001 0.00000 2.02911 D1 0.00247 0.00000 0.00012 -0.00023 -0.00011 0.00236 D2 -3.13644 0.00000 0.00007 -0.00003 0.00004 -3.13640 D3 3.11459 -0.00001 0.00001 -0.00014 -0.00013 3.11446 D4 -0.02432 0.00000 -0.00004 0.00007 0.00002 -0.02430 D5 1.22709 -0.00001 -0.00028 -0.00109 -0.00137 1.22572 D6 -0.78339 0.00001 -0.00036 -0.00086 -0.00122 -0.78461 D7 -2.92077 0.00000 -0.00034 -0.00092 -0.00126 -2.92203 D8 -1.88614 -0.00001 -0.00018 -0.00118 -0.00136 -1.88750 D9 2.38655 0.00001 -0.00026 -0.00094 -0.00120 2.38535 D10 0.24918 0.00000 -0.00023 -0.00101 -0.00124 0.24794 D11 -2.93632 0.00000 0.00016 0.00051 0.00067 -2.93565 D12 -0.90054 0.00001 0.00018 0.00057 0.00074 -0.89980 D13 1.23980 0.00000 0.00023 0.00047 0.00070 1.24050 D14 -0.81134 0.00000 0.00015 0.00051 0.00066 -0.81068 D15 1.22444 0.00000 0.00017 0.00057 0.00073 1.22517 D16 -2.91840 0.00000 0.00022 0.00047 0.00069 -2.91772 D17 1.20662 0.00000 0.00012 0.00057 0.00069 1.20731 D18 -3.04078 0.00001 0.00013 0.00063 0.00076 -3.04003 D19 -0.90044 0.00000 0.00018 0.00053 0.00071 -0.89973 D20 -1.00620 0.00000 -0.00137 -0.00050 -0.00187 -1.00806 D21 2.11688 0.00000 -0.00148 -0.00055 -0.00203 2.11485 D22 -3.10769 -0.00001 -0.00127 -0.00062 -0.00190 -3.10958 D23 0.01539 -0.00001 -0.00139 -0.00068 -0.00206 0.01333 D24 1.12618 0.00000 -0.00139 -0.00052 -0.00192 1.12427 D25 -2.03392 0.00000 -0.00151 -0.00058 -0.00208 -2.03601 D26 0.01304 0.00001 0.00008 0.00034 0.00042 0.01346 D27 -3.12955 0.00000 0.00011 0.00004 0.00015 -3.12941 D28 3.13544 0.00001 -0.00004 0.00028 0.00025 3.13569 D29 -0.00715 0.00000 -0.00001 -0.00002 -0.00003 -0.00717 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004344 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-5.758787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595377 -0.426869 -0.227549 2 1 0 -2.314570 -0.574882 -1.015190 3 6 0 -1.686856 -1.167989 0.856886 4 1 0 -2.457842 -1.907637 0.960183 5 1 0 -1.011142 -1.075771 1.684939 6 6 0 -0.589578 0.672558 -0.504422 7 1 0 -1.114302 1.624442 -0.454758 8 1 0 -0.231139 0.569813 -1.524044 9 6 0 0.631838 0.722352 0.441637 10 1 0 1.157757 1.657004 0.280597 11 1 0 0.291580 0.721347 1.472330 12 6 0 1.579868 -0.429145 0.202083 13 1 0 1.158851 -1.412736 0.303124 14 6 0 2.845461 -0.291017 -0.132654 15 1 0 3.301291 0.675411 -0.248702 16 1 0 3.480553 -1.139347 -0.303947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076812 0.000000 3 C 1.316672 2.061666 0.000000 4 H 2.085000 2.387228 1.073392 0.000000 5 H 2.102383 3.039821 1.072737 1.819399 0.000000 6 C 1.515596 2.189198 2.538659 3.506121 2.833315 7 H 2.119182 2.567441 3.137817 4.035187 3.446751 8 H 2.129653 2.431038 3.287536 4.155400 3.689706 9 C 2.594033 3.533621 3.020291 4.090459 2.734672 10 H 3.490056 4.326365 4.050249 5.122603 3.760899 11 H 2.787221 3.828836 2.804027 3.838382 2.229780 12 C 3.204180 4.082847 3.412645 4.366207 3.054558 13 H 2.973099 3.808491 2.909399 3.709060 2.594577 14 C 4.443929 5.242649 4.721246 5.650910 4.335075 15 H 5.019246 5.804191 5.431579 6.426598 5.040108 16 H 5.126258 5.865828 5.296269 6.119872 4.912742 6 7 8 9 10 6 C 0.000000 7 H 1.088064 0.000000 8 H 1.085664 1.742295 0.000000 9 C 1.545756 2.160160 2.152184 0.000000 10 H 2.153734 2.388318 2.523440 1.084481 0.000000 11 H 2.164802 2.550638 3.045399 1.085406 1.745264 12 C 2.533653 3.450683 2.693915 1.510660 2.129874 13 H 2.838589 3.868599 3.033334 2.203527 3.069824 14 C 3.586947 4.410494 3.484604 2.501371 2.610347 15 H 3.899264 4.521126 3.757088 2.757672 2.416282 16 H 4.459726 5.364137 4.264565 3.483820 3.681936 11 12 13 14 15 11 H 0.000000 12 C 2.144026 0.000000 13 H 2.583314 1.074670 0.000000 14 C 3.181692 1.316379 2.071910 0.000000 15 H 3.467336 2.094409 3.042190 1.074817 0.000000 16 H 4.097180 2.091185 2.415280 1.073474 1.824427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798545 0.119900 -0.428261 2 1 0 -2.484210 0.415933 -1.203987 3 6 0 -2.038269 -0.992589 0.233952 4 1 0 -2.895689 -1.598152 0.009688 5 1 0 -1.404584 -1.350078 1.022248 6 6 0 -0.656049 1.090746 -0.206469 7 1 0 -1.066872 1.991056 0.245803 8 1 0 -0.254824 1.384811 -1.171461 9 6 0 0.506932 0.573717 0.670753 10 1 0 1.147665 1.410566 0.926183 11 1 0 0.110873 0.179628 1.601309 12 6 0 1.324688 -0.480172 -0.038253 13 1 0 0.785597 -1.349111 -0.368771 14 6 0 2.614712 -0.379914 -0.280410 15 1 0 3.187146 0.475467 0.029226 16 1 0 3.154077 -1.150248 -0.798113 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3703632 1.9585279 1.7380159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2077778455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615749 A.U. after 7 cycles Convg = 0.9519D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001191 -0.000007957 0.000015919 2 1 0.000000964 0.000002106 -0.000003218 3 6 -0.000003281 0.000005419 -0.000002326 4 1 0.000000297 -0.000001913 -0.000000682 5 1 -0.000002986 -0.000005841 0.000000284 6 6 0.000032972 0.000002162 0.000006700 7 1 -0.000007915 0.000000305 -0.000007524 8 1 -0.000004717 -0.000000146 -0.000003109 9 6 -0.000024105 0.000010743 -0.000008398 10 1 -0.000003356 0.000001194 0.000007305 11 1 0.000006085 -0.000000961 -0.000000386 12 6 0.000027999 0.000000601 -0.000009787 13 1 -0.000011033 -0.000000237 0.000002628 14 6 -0.000006383 -0.000006613 0.000008048 15 1 -0.000001356 0.000001055 -0.000001945 16 1 -0.000001995 0.000000082 -0.000003509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032972 RMS 0.000008859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021923 RMS 0.000006491 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -6.67D-08 DEPred=-5.76D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.18D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00157 0.00199 0.00644 0.01742 0.02009 Eigenvalues --- 0.03179 0.03237 0.03300 0.03726 0.04297 Eigenvalues --- 0.04729 0.05388 0.05521 0.09535 0.10553 Eigenvalues --- 0.13271 0.13665 0.15864 0.16000 0.16000 Eigenvalues --- 0.16005 0.16198 0.16546 0.21916 0.22296 Eigenvalues --- 0.24009 0.25935 0.30752 0.32047 0.34981 Eigenvalues --- 0.35287 0.35362 0.35468 0.36094 0.36525 Eigenvalues --- 0.36633 0.36640 0.36801 0.36816 0.39444 Eigenvalues --- 0.62830 0.63444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.21057222D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25030 -0.21648 -0.12081 0.06983 0.01716 Iteration 1 RMS(Cart)= 0.00021954 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03488 0.00000 0.00001 0.00000 0.00001 2.03489 R2 2.48815 0.00000 -0.00001 0.00001 0.00000 2.48814 R3 2.86406 0.00001 0.00000 0.00003 0.00003 2.86409 R4 2.02842 0.00000 0.00001 0.00000 0.00000 2.02842 R5 2.02718 0.00000 0.00001 -0.00001 0.00000 2.02718 R6 2.05614 0.00000 0.00002 -0.00001 0.00002 2.05616 R7 2.05161 0.00000 0.00000 0.00001 0.00001 2.05161 R8 2.92106 -0.00001 -0.00005 -0.00002 -0.00007 2.92098 R9 2.04937 0.00000 0.00000 -0.00001 -0.00001 2.04937 R10 2.05112 0.00000 0.00000 -0.00001 0.00000 2.05111 R11 2.85473 0.00001 0.00000 0.00004 0.00004 2.85477 R12 2.03083 0.00000 0.00000 0.00001 0.00002 2.03085 R13 2.48760 -0.00001 -0.00001 -0.00001 -0.00002 2.48758 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.06993 -0.00001 0.00000 -0.00002 -0.00002 2.06991 A2 1.99251 -0.00001 -0.00005 -0.00003 -0.00008 1.99242 A3 2.22041 0.00002 0.00005 0.00005 0.00010 2.22052 A4 2.11417 0.00000 -0.00002 0.00000 -0.00002 2.11414 A5 2.14552 0.00001 0.00003 0.00002 0.00005 2.14557 A6 2.02349 0.00000 -0.00001 -0.00001 -0.00002 2.02346 A7 1.88204 -0.00001 -0.00008 0.00002 -0.00006 1.88198 A8 1.89866 0.00000 -0.00001 -0.00003 -0.00004 1.89862 A9 2.02188 0.00000 0.00000 0.00001 0.00001 2.02190 A10 1.85968 0.00000 -0.00004 -0.00001 -0.00005 1.85963 A11 1.90175 0.00001 0.00009 0.00001 0.00009 1.90185 A12 1.89333 0.00000 0.00003 0.00000 0.00003 1.89337 A13 1.89660 0.00001 0.00006 0.00000 0.00006 1.89666 A14 1.91076 0.00001 0.00003 0.00001 0.00004 1.91080 A15 1.95441 -0.00002 -0.00008 -0.00003 -0.00011 1.95430 A16 1.86903 -0.00001 -0.00001 -0.00002 -0.00003 1.86900 A17 1.90610 0.00001 0.00004 0.00003 0.00007 1.90617 A18 1.92475 0.00000 -0.00003 0.00000 -0.00003 1.92472 A19 2.02293 -0.00002 -0.00008 -0.00003 -0.00011 2.02282 A20 2.16964 0.00001 0.00004 0.00003 0.00007 2.16971 A21 2.09047 0.00000 0.00004 0.00000 0.00004 2.09050 A22 2.12886 0.00000 -0.00001 0.00000 -0.00001 2.12885 A23 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A24 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 D1 0.00236 0.00000 -0.00001 0.00003 0.00002 0.00238 D2 -3.13640 0.00000 -0.00009 0.00005 -0.00004 -3.13644 D3 3.11446 0.00000 -0.00002 0.00006 0.00004 3.11450 D4 -0.02430 0.00000 -0.00011 0.00008 -0.00003 -0.02432 D5 1.22572 0.00000 0.00006 -0.00030 -0.00024 1.22548 D6 -0.78461 0.00000 0.00015 -0.00028 -0.00013 -0.78475 D7 -2.92203 0.00000 0.00011 -0.00027 -0.00015 -2.92218 D8 -1.88750 -0.00001 0.00007 -0.00033 -0.00026 -1.88776 D9 2.38535 0.00000 0.00017 -0.00032 -0.00015 2.38520 D10 0.24794 0.00000 0.00013 -0.00030 -0.00017 0.24777 D11 -2.93565 0.00000 0.00012 0.00014 0.00026 -2.93539 D12 -0.89980 0.00000 0.00016 0.00013 0.00028 -0.89952 D13 1.24050 0.00000 0.00008 0.00012 0.00020 1.24070 D14 -0.81068 0.00000 0.00008 0.00018 0.00026 -0.81042 D15 1.22517 0.00000 0.00013 0.00016 0.00029 1.22546 D16 -2.91772 0.00000 0.00005 0.00016 0.00021 -2.91751 D17 1.20731 0.00000 0.00010 0.00018 0.00028 1.20759 D18 -3.04003 0.00000 0.00014 0.00016 0.00030 -3.03973 D19 -0.89973 0.00000 0.00006 0.00015 0.00022 -0.89951 D20 -1.00806 0.00000 -0.00038 0.00010 -0.00028 -1.00834 D21 2.11485 0.00000 -0.00053 0.00019 -0.00034 2.11451 D22 -3.10958 0.00000 -0.00043 0.00010 -0.00033 -3.10991 D23 0.01333 0.00000 -0.00057 0.00018 -0.00039 0.01294 D24 1.12427 0.00000 -0.00043 0.00010 -0.00033 1.12394 D25 -2.03601 0.00000 -0.00057 0.00018 -0.00038 -2.03639 D26 0.01346 0.00000 0.00012 -0.00012 0.00001 0.01346 D27 -3.12941 0.00000 0.00015 -0.00003 0.00013 -3.12928 D28 3.13569 0.00000 -0.00003 -0.00003 -0.00006 3.13564 D29 -0.00717 0.00000 0.00001 0.00006 0.00007 -0.00711 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-8.939794D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3167 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5156 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0727 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5458 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5984 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1622 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.2203 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.133 -DE/DX = 0.0 ! ! A5 A(1,3,5) 122.9295 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9374 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.8328 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.7852 -DE/DX = 0.0 ! ! A9 A(1,6,9) 115.8454 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5517 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9624 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.48 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6674 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4782 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9794 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0875 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2114 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2799 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.9051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3114 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.775 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9745 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.766 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2595 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.135 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7027 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 178.4456 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.392 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 70.2285 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -44.955 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -167.4198 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -108.1459 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 136.6707 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 14.2058 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -168.2002 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -51.5546 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 71.0756 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -46.4485 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 70.197 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -167.1728 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 69.1737 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -174.1807 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.5505 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7578 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1719 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.166 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.7637 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.4157 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -116.6546 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.771 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.3019 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6618 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595377 -0.426869 -0.227549 2 1 0 -2.314570 -0.574882 -1.015190 3 6 0 -1.686856 -1.167989 0.856886 4 1 0 -2.457842 -1.907637 0.960183 5 1 0 -1.011142 -1.075771 1.684939 6 6 0 -0.589578 0.672558 -0.504422 7 1 0 -1.114302 1.624442 -0.454758 8 1 0 -0.231139 0.569813 -1.524044 9 6 0 0.631838 0.722352 0.441637 10 1 0 1.157757 1.657004 0.280597 11 1 0 0.291580 0.721347 1.472330 12 6 0 1.579868 -0.429145 0.202083 13 1 0 1.158851 -1.412736 0.303124 14 6 0 2.845461 -0.291017 -0.132654 15 1 0 3.301291 0.675411 -0.248702 16 1 0 3.480553 -1.139347 -0.303947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076812 0.000000 3 C 1.316672 2.061666 0.000000 4 H 2.085000 2.387228 1.073392 0.000000 5 H 2.102383 3.039821 1.072737 1.819399 0.000000 6 C 1.515596 2.189198 2.538659 3.506121 2.833315 7 H 2.119182 2.567441 3.137817 4.035187 3.446751 8 H 2.129653 2.431038 3.287536 4.155400 3.689706 9 C 2.594033 3.533621 3.020291 4.090459 2.734672 10 H 3.490056 4.326365 4.050249 5.122603 3.760899 11 H 2.787221 3.828836 2.804027 3.838382 2.229780 12 C 3.204180 4.082847 3.412645 4.366207 3.054558 13 H 2.973099 3.808491 2.909399 3.709060 2.594577 14 C 4.443929 5.242649 4.721246 5.650910 4.335075 15 H 5.019246 5.804191 5.431579 6.426598 5.040108 16 H 5.126258 5.865828 5.296269 6.119872 4.912742 6 7 8 9 10 6 C 0.000000 7 H 1.088064 0.000000 8 H 1.085664 1.742295 0.000000 9 C 1.545756 2.160160 2.152184 0.000000 10 H 2.153734 2.388318 2.523440 1.084481 0.000000 11 H 2.164802 2.550638 3.045399 1.085406 1.745264 12 C 2.533653 3.450683 2.693915 1.510660 2.129874 13 H 2.838589 3.868599 3.033334 2.203527 3.069824 14 C 3.586947 4.410494 3.484604 2.501371 2.610347 15 H 3.899264 4.521126 3.757088 2.757672 2.416282 16 H 4.459726 5.364137 4.264565 3.483820 3.681936 11 12 13 14 15 11 H 0.000000 12 C 2.144026 0.000000 13 H 2.583314 1.074670 0.000000 14 C 3.181692 1.316379 2.071910 0.000000 15 H 3.467336 2.094409 3.042190 1.074817 0.000000 16 H 4.097180 2.091185 2.415280 1.073474 1.824427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798545 0.119900 -0.428261 2 1 0 -2.484210 0.415933 -1.203987 3 6 0 -2.038269 -0.992589 0.233952 4 1 0 -2.895689 -1.598152 0.009688 5 1 0 -1.404584 -1.350078 1.022248 6 6 0 -0.656049 1.090746 -0.206469 7 1 0 -1.066872 1.991056 0.245803 8 1 0 -0.254824 1.384811 -1.171461 9 6 0 0.506932 0.573717 0.670753 10 1 0 1.147665 1.410566 0.926183 11 1 0 0.110873 0.179628 1.601309 12 6 0 1.324688 -0.480172 -0.038253 13 1 0 0.785597 -1.349111 -0.368771 14 6 0 2.614712 -0.379914 -0.280410 15 1 0 3.187146 0.475467 0.029226 16 1 0 3.154077 -1.150248 -0.798113 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3703632 1.9585279 1.7380159 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16843 -11.16731 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97538 -0.87752 Alpha occ. eigenvalues -- -0.76371 -0.73676 -0.66513 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52492 -0.50018 -0.47583 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35640 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29111 0.30967 Alpha virt. eigenvalues -- 0.32085 0.33600 0.35591 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40857 0.41997 0.51301 0.51743 Alpha virt. eigenvalues -- 0.59878 0.62280 0.84390 0.91481 0.93317 Alpha virt. eigenvalues -- 0.96476 0.98612 1.01179 1.03129 1.05964 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11515 1.12183 1.13777 Alpha virt. eigenvalues -- 1.18128 1.20421 1.30080 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39464 1.40808 1.43768 Alpha virt. eigenvalues -- 1.45594 1.47225 1.59950 1.64421 1.66545 Alpha virt. eigenvalues -- 1.73584 1.75850 1.99739 2.06050 2.29484 Alpha virt. eigenvalues -- 2.54711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257855 0.403746 0.543303 -0.051105 -0.051216 0.264588 2 H 0.403746 0.460157 -0.045089 -0.002686 0.002263 -0.040834 3 C 0.543303 -0.045089 5.213224 0.397767 0.398283 -0.069950 4 H -0.051105 -0.002686 0.397767 0.463654 -0.022113 0.002439 5 H -0.051216 0.002263 0.398283 -0.022113 0.465370 -0.002593 6 C 0.264588 -0.040834 -0.069950 0.002439 -0.002593 5.452419 7 H -0.049781 0.000127 -0.000076 -0.000059 0.000066 0.384879 8 H -0.047587 -0.001426 0.001862 -0.000046 0.000039 0.381808 9 C -0.071678 0.002175 -0.004270 0.000041 -0.000064 0.254592 10 H 0.003142 -0.000028 -0.000040 0.000000 0.000021 -0.039846 11 H -0.002213 0.000005 0.000829 -0.000023 0.001448 -0.046600 12 C 0.001989 -0.000076 -0.000784 -0.000007 -0.000088 -0.092460 13 H 0.002486 -0.000002 0.001914 0.000035 0.000119 -0.001414 14 C 0.000150 0.000000 0.000082 0.000000 0.000026 0.000547 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000034 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000075 7 8 9 10 11 12 1 C -0.049781 -0.047587 -0.071678 0.003142 -0.002213 0.001989 2 H 0.000127 -0.001426 0.002175 -0.000028 0.000005 -0.000076 3 C -0.000076 0.001862 -0.004270 -0.000040 0.000829 -0.000784 4 H -0.000059 -0.000046 0.000041 0.000000 -0.000023 -0.000007 5 H 0.000066 0.000039 -0.000064 0.000021 0.001448 -0.000088 6 C 0.384879 0.381808 0.254592 -0.039846 -0.046600 -0.092460 7 H 0.502883 -0.026776 -0.039104 -0.002523 -0.000847 0.003913 8 H -0.026776 0.505610 -0.042945 -0.000658 0.003361 -0.001033 9 C -0.039104 -0.042945 5.435319 0.396051 0.384666 0.270650 10 H -0.002523 -0.000658 0.396051 0.491223 -0.023891 -0.051101 11 H -0.000847 0.003361 0.384666 -0.023891 0.507671 -0.047946 12 C 0.003913 -0.001033 0.270650 -0.051101 -0.047946 5.292484 13 H 0.000018 0.000056 -0.037749 0.002104 -0.000476 0.396222 14 C -0.000017 0.000797 -0.080321 0.001763 0.000434 0.543240 15 H -0.000002 0.000054 -0.001778 0.002424 0.000082 -0.054722 16 H 0.000001 -0.000012 0.002684 0.000067 -0.000063 -0.051674 13 14 15 16 1 C 0.002486 0.000150 -0.000001 0.000001 2 H -0.000002 0.000000 0.000000 0.000000 3 C 0.001914 0.000082 0.000000 0.000000 4 H 0.000035 0.000000 0.000000 0.000000 5 H 0.000119 0.000026 0.000000 0.000000 6 C -0.001414 0.000547 0.000034 -0.000075 7 H 0.000018 -0.000017 -0.000002 0.000001 8 H 0.000056 0.000797 0.000054 -0.000012 9 C -0.037749 -0.080321 -0.001778 0.002684 10 H 0.002104 0.001763 0.002424 0.000067 11 H -0.000476 0.000434 0.000082 -0.000063 12 C 0.396222 0.543240 -0.054722 -0.051674 13 H 0.440902 -0.039353 0.002183 -0.001927 14 C -0.039353 5.197654 0.399621 0.396614 15 H 0.002183 0.399621 0.472490 -0.021929 16 H -0.001927 0.396614 -0.021929 0.467617 Mulliken atomic charges: 1 1 C -0.203679 2 H 0.221668 3 C -0.437053 4 H 0.212104 5 H 0.208440 6 C -0.447534 7 H 0.227299 8 H 0.226896 9 C -0.468271 10 H 0.221291 11 H 0.223561 12 C -0.208607 13 H 0.234881 14 C -0.421237 15 H 0.201543 16 H 0.208697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017989 3 C -0.016509 6 C 0.006662 9 C -0.023419 12 C 0.026274 14 C -0.010997 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3783 Z= -0.0425 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7185 YY= -37.6411 ZZ= -40.0128 XY= 0.8774 XZ= 0.6991 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0723 YY= 1.1497 ZZ= -1.2220 XY= 0.8774 XZ= 0.6991 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4488 YYY= 0.5151 ZZZ= 0.6899 XYY= -1.0236 XXY= -1.1195 XXZ= -6.7524 XZZ= -2.3373 YZZ= 0.7197 YYZ= 0.3019 XYZ= 4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0697 YYYY= -195.5462 ZZZZ= -100.8730 XXXY= 13.6531 XXXZ= 6.6512 YYYX= 2.3361 YYYZ= 2.2307 ZZZX= 2.7141 ZZZY= -2.5330 XXYY= -146.2678 XXZZ= -145.7549 YYZZ= -49.1488 XXYZ= 6.1521 YYXZ= -3.9341 ZZXY= -1.4516 N-N= 2.192077778455D+02 E-N=-9.766033343794D+02 KE= 2.312731030705D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|WSC108|09-Feb-2011|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene React_Gauche_5||0,1|C,-1.5953 770558,-0.4268693744,-0.2275490369|H,-2.3145698128,-0.5748823852,-1.01 51896454|C,-1.6868557208,-1.1679885853,0.8568857789|H,-2.4578424177,-1 .907636718,0.9601831255|H,-1.0111423608,-1.0757708757,1.6849394023|C,- 0.5895781347,0.6725581436,-0.5044216316|H,-1.1143022017,1.6244416807,- 0.4547581622|H,-0.2311385838,0.569812824,-1.5240441688|C,0.631837537,0 .7223522684,0.4416366793|H,1.1577571902,1.6570044951,0.2805972633|H,0. 2915804884,0.7213466433,1.4723302847|C,1.5798684032,-0.429145192,0.202 0827023|H,1.1588511229,-1.4127363093,0.3031241569|C,2.845461466,-0.291 0170846,-0.1326540905|H,3.3012910328,0.6754111074,-0.2487021521|H,3.48 05528474,-1.1393469381,-0.3039473357||Version=IA32W-G09RevB.01|State=1 -A|HF=-231.6896157|RMSD=9.519e-009|RMSF=8.859e-006|Dipole=-0.1084242,0 .1155868,-0.0731924|Quadrupole=-0.1008853,0.7109646,-0.6100793,0.69578 67,0.2394514,-0.6998571|PG=C01 [X(C6H10)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 09 15:55:39 2011.