Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_Gauch_3.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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; -- g3 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65797 1.176 -0.29091 C 0.70463 1.21762 0.45376 C -1.695 0.39477 0.4783 H -0.51363 0.74273 -1.27359 H -1.00843 2.19594 -0.42419 C 1.01276 1.97977 1.58698 H 1.42243 1.5064 -0.28535 H 0.90694 0.20407 0.7307 C -1.65316 -0.95975 0.4884 H -2.46331 0.91031 1.01572 H -0.71044 -1.46588 0.49218 H -2.56286 -1.52308 0.4926 C 0.55085 3.24915 1.69597 H 1.61296 1.56002 2.36702 H 1.23966 4.06495 1.76601 H -0.50266 3.43559 1.71198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 estimate D2E/DX2 ! ! R2 R(1,3) 1.5091 estimate D2E/DX2 ! ! R3 R(1,4) 1.0836 estimate D2E/DX2 ! ! R4 R(1,5) 1.0867 estimate D2E/DX2 ! ! R5 R(2,6) 1.4 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 estimate D2E/DX2 ! ! R7 R(2,8) 1.07 estimate D2E/DX2 ! ! R8 R(3,9) 1.3552 estimate D2E/DX2 ! ! R9 R(3,10) 1.07 estimate D2E/DX2 ! ! R10 R(6,13) 1.3552 estimate D2E/DX2 ! ! R11 R(6,14) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.8581 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.184 estimate D2E/DX2 ! ! A3 A(2,1,5) 108.4543 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2907 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.0735 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.8792 estimate D2E/DX2 ! ! A7 A(1,2,6) 126.5617 estimate D2E/DX2 ! ! A8 A(1,2,7) 105.3403 estimate D2E/DX2 ! ! A9 A(1,2,8) 105.3403 estimate D2E/DX2 ! ! A10 A(6,2,7) 105.3403 estimate D2E/DX2 ! ! A11 A(6,2,8) 105.3403 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.9139 estimate D2E/DX2 ! ! A13 A(1,3,9) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,3,10) 120.0 estimate D2E/DX2 ! ! A16 A(2,6,13) 120.0 estimate D2E/DX2 ! ! A17 A(2,6,14) 120.0 estimate D2E/DX2 ! ! A18 A(13,6,14) 120.0 estimate D2E/DX2 ! ! A19 A(3,9,11) 120.0 estimate D2E/DX2 ! ! A20 A(3,9,12) 120.0 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.0 estimate D2E/DX2 ! ! A22 A(6,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(6,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -74.3339 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 162.6427 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 48.6895 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 163.3097 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 40.2863 estimate D2E/DX2 ! ! D6 D(4,1,2,8) -73.6669 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 46.0006 estimate D2E/DX2 ! ! D8 D(5,1,2,7) -77.0228 estimate D2E/DX2 ! ! D9 D(5,1,2,8) 169.024 estimate D2E/DX2 ! ! D10 D(2,1,3,9) -76.3248 estimate D2E/DX2 ! ! D11 D(2,1,3,10) 103.6752 estimate D2E/DX2 ! ! D12 D(4,1,3,9) 45.3971 estimate D2E/DX2 ! ! D13 D(4,1,3,10) -134.6029 estimate D2E/DX2 ! ! D14 D(5,1,3,9) 163.7027 estimate D2E/DX2 ! ! D15 D(5,1,3,10) -16.2973 estimate D2E/DX2 ! ! D16 D(1,2,6,13) -39.9602 estimate D2E/DX2 ! ! D17 D(1,2,6,14) 140.0398 estimate D2E/DX2 ! ! D18 D(7,2,6,13) 83.0632 estimate D2E/DX2 ! ! D19 D(7,2,6,14) -96.9368 estimate D2E/DX2 ! ! D20 D(8,2,6,13) -162.9836 estimate D2E/DX2 ! ! D21 D(8,2,6,14) 17.0164 estimate D2E/DX2 ! ! D22 D(1,3,9,11) 35.7386 estimate D2E/DX2 ! ! D23 D(1,3,9,12) -144.2614 estimate D2E/DX2 ! ! D24 D(10,3,9,11) -144.2614 estimate D2E/DX2 ! ! D25 D(10,3,9,12) 35.7386 estimate D2E/DX2 ! ! D26 D(2,6,13,15) -118.6624 estimate D2E/DX2 ! ! D27 D(2,6,13,16) 61.3376 estimate D2E/DX2 ! ! D28 D(14,6,13,15) 61.3376 estimate D2E/DX2 ! ! D29 D(14,6,13,16) -118.6624 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 -0.657973 1.175995 -0.290905 2 6 0 0.704628 1.217618 0.453757 3 6 0 -1.694998 0.394766 0.478303 4 1 0 -0.513631 0.742726 -1.273593 5 1 0 -1.008435 2.195941 -0.424188 6 6 0 1.012759 1.979766 1.586976 7 1 0 1.422426 1.506396 -0.285346 8 1 0 0.906940 0.204073 0.730698 9 6 0 -1.653165 -0.959750 0.488403 10 1 0 -2.463305 0.910315 1.015717 11 1 0 -0.710444 -1.465877 0.492177 12 1 0 -2.562856 -1.523084 0.492604 13 6 0 0.550850 3.249148 1.695968 14 1 0 1.612959 1.560024 2.367025 15 1 0 1.239660 4.064950 1.766014 16 1 0 -0.502660 3.435586 1.711976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 C 1.509113 2.536906 0.000000 4 H 1.083620 2.166429 2.141458 0.000000 5 H 1.086682 2.159280 2.128401 1.754467 0.000000 6 C 2.638907 1.400000 3.327661 3.470301 2.859499 7 H 2.106480 1.070000 3.396648 2.303941 2.530580 8 H 2.106480 1.070000 2.621097 2.515025 2.994989 9 C 2.481761 3.209567 1.355200 2.702146 3.347669 10 H 2.244342 3.232033 1.070000 3.011686 2.417190 11 H 2.755986 3.033983 2.105120 2.834538 3.786481 12 H 3.395216 4.264904 2.105120 3.528834 4.133749 13 C 3.115586 2.386178 3.830670 4.029089 2.834727 14 H 3.516987 2.145437 3.983425 4.294701 3.881619 15 H 4.022187 3.180500 4.872440 4.832227 3.652960 16 H 3.023476 2.821355 3.491447 4.020602 2.521056 6 7 8 9 10 6 C 0.000000 7 H 1.974208 0.000000 8 H 1.974208 1.730351 0.000000 9 C 4.117617 4.017440 2.822645 0.000000 10 H 3.681451 4.140892 3.455223 2.105120 0.000000 11 H 4.005056 3.740065 2.336997 1.070000 2.998817 12 H 5.123732 5.066106 3.883200 1.070000 2.490981 13 C 1.355200 2.778927 3.214191 4.902113 3.875308 14 H 1.070000 2.659746 2.239337 4.532774 4.343280 15 H 2.105120 3.284461 4.011104 5.937031 4.922055 16 H 2.105120 3.378909 3.659584 4.705292 3.271987 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 C 5.027070 5.823868 0.000000 14 H 4.250804 5.518735 2.105120 0.000000 15 H 6.001301 6.877996 1.070000 2.602926 0.000000 16 H 5.055237 5.506331 1.070000 2.902183 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506917 0.218226 0.925125 2 6 0 -0.540887 -0.785605 0.370720 3 6 0 1.490317 0.647301 -0.136119 4 1 0 1.028593 -0.235976 1.759264 5 1 0 -0.018606 1.093649 1.297065 6 6 0 -1.620932 -0.485532 -0.468006 7 1 0 -0.972444 -1.249410 1.233009 8 1 0 0.026384 -1.526816 -0.152452 9 6 0 2.485801 -0.190195 -0.515827 10 1 0 1.401587 1.612772 -0.588770 11 1 0 2.310436 -1.244850 -0.558851 12 1 0 3.447152 0.203213 -0.772603 13 6 0 -2.338000 0.647306 -0.270373 14 1 0 -1.880233 -1.150625 -1.265072 15 1 0 -3.380764 0.586772 -0.038255 16 1 0 -1.861398 1.602273 -0.346450 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0014716 1.8534453 1.8085863 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9786220060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. 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. SCF Done: E(RHF) = -231.553250268 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0002 ********************************************************************** 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 -- -11.17562 -11.17313 -11.16985 -11.15810 -11.15708 Alpha occ. eigenvalues -- -11.14813 -1.11136 -1.04969 -0.96147 -0.88812 Alpha occ. eigenvalues -- -0.77051 -0.72377 -0.66603 -0.63511 -0.61259 Alpha occ. eigenvalues -- -0.57892 -0.56597 -0.54105 -0.52561 -0.48781 Alpha occ. eigenvalues -- -0.46452 -0.32638 -0.28313 Alpha virt. eigenvalues -- 0.11805 0.14840 0.27876 0.28737 0.30843 Alpha virt. eigenvalues -- 0.32967 0.34858 0.36545 0.37965 0.38665 Alpha virt. eigenvalues -- 0.39352 0.40946 0.44972 0.50854 0.52943 Alpha virt. eigenvalues -- 0.56675 0.59165 0.87940 0.92316 0.94215 Alpha virt. eigenvalues -- 0.96330 1.00499 1.01797 1.04503 1.06353 Alpha virt. eigenvalues -- 1.07759 1.09290 1.09593 1.10740 1.14012 Alpha virt. eigenvalues -- 1.18726 1.22061 1.27420 1.30464 1.33262 Alpha virt. eigenvalues -- 1.35710 1.36857 1.38280 1.39925 1.41965 Alpha virt. eigenvalues -- 1.43690 1.47755 1.51196 1.55194 1.62230 Alpha virt. eigenvalues -- 1.74275 1.77788 1.99226 2.02078 2.27287 Alpha virt. eigenvalues -- 2.54622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456583 0.217600 0.265657 0.403210 0.380214 -0.050216 2 C 0.217600 5.619492 -0.095228 -0.039757 -0.041027 0.203604 3 C 0.265657 -0.095228 5.344789 -0.043179 -0.044210 0.003869 4 H 0.403210 -0.039757 -0.043179 0.470928 -0.025911 0.002587 5 H 0.380214 -0.041027 -0.044210 -0.025911 0.499962 -0.003991 6 C -0.050216 0.203604 0.003869 0.002587 -0.003991 5.426814 7 H -0.042677 0.408808 0.004568 -0.002232 -0.002194 -0.072181 8 H -0.038322 0.363518 -0.009473 -0.001400 0.004055 -0.062107 9 C -0.105523 0.004272 0.521552 -0.005027 0.003522 0.000286 10 H -0.036790 0.002901 0.396552 0.001325 -0.002100 -0.000161 11 H -0.002993 0.001488 -0.060134 0.000355 0.000043 0.000003 12 H 0.003187 -0.000029 -0.052612 0.000024 -0.000063 -0.000004 13 C 0.004231 -0.146152 -0.000716 -0.000172 0.006756 0.513869 14 H 0.002686 -0.056878 -0.000197 -0.000027 0.000046 0.397735 15 H 0.000017 0.006287 0.000001 0.000001 -0.000195 -0.058766 16 H 0.000160 -0.004656 0.000149 -0.000003 0.001610 -0.068594 7 8 9 10 11 12 1 C -0.042677 -0.038322 -0.105523 -0.036790 -0.002993 0.003187 2 C 0.408808 0.363518 0.004272 0.002901 0.001488 -0.000029 3 C 0.004568 -0.009473 0.521552 0.396552 -0.060134 -0.052612 4 H -0.002232 -0.001400 -0.005027 0.001325 0.000355 0.000024 5 H -0.002194 0.004055 0.003522 -0.002100 0.000043 -0.000063 6 C -0.072181 -0.062107 0.000286 -0.000161 0.000003 -0.000004 7 H 0.503843 -0.031844 -0.000254 -0.000064 -0.000074 0.000001 8 H -0.031844 0.554224 0.002124 0.000122 0.001898 0.000008 9 C -0.000254 0.002124 5.268032 -0.042334 0.392989 0.389455 10 H -0.000064 0.000122 -0.042334 0.450112 0.002557 -0.002237 11 H -0.000074 0.001898 0.392989 0.002557 0.476453 -0.022278 12 H 0.000001 0.000008 0.389455 -0.002237 -0.022278 0.469383 13 C -0.014652 0.008208 0.000000 0.000103 0.000001 0.000000 14 H -0.001341 -0.000538 -0.000019 0.000011 -0.000001 0.000000 15 H 0.000316 -0.000203 0.000000 -0.000001 0.000000 0.000000 16 H -0.000180 0.000195 -0.000001 0.000140 0.000000 0.000000 13 14 15 16 1 C 0.004231 0.002686 0.000017 0.000160 2 C -0.146152 -0.056878 0.006287 -0.004656 3 C -0.000716 -0.000197 0.000001 0.000149 4 H -0.000172 -0.000027 0.000001 -0.000003 5 H 0.006756 0.000046 -0.000195 0.001610 6 C 0.513869 0.397735 -0.058766 -0.068594 7 H -0.014652 -0.001341 0.000316 -0.000180 8 H 0.008208 -0.000538 -0.000203 0.000195 9 C 0.000000 -0.000019 0.000000 -0.000001 10 H 0.000103 0.000011 -0.000001 0.000140 11 H 0.000001 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.356294 -0.041261 0.376174 0.390896 14 H -0.041261 0.454261 -0.002964 0.003514 15 H 0.376174 -0.002964 0.492777 -0.026617 16 H 0.390896 0.003514 -0.026617 0.490653 Mulliken charges: 1 1 C -0.457025 2 C -0.444241 3 C -0.231389 4 H 0.239276 5 H 0.223484 6 C -0.232747 7 H 0.250157 8 H 0.209535 9 C -0.429072 10 H 0.229863 11 H 0.209694 12 H 0.215164 13 C -0.453580 14 H 0.244973 15 H 0.213173 16 H 0.212735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005735 2 C 0.015452 3 C -0.001526 6 C 0.012227 9 C -0.004215 13 C -0.027672 Electronic spatial extent (au): = 747.5520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0897 Y= -0.3003 Z= 0.3109 Tot= 0.4415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2123 YY= -37.3915 ZZ= -40.1557 XY= 0.3829 XZ= -0.8471 YZ= 0.2162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9592 YY= 1.8617 ZZ= -0.9025 XY= 0.3829 XZ= -0.8471 YZ= 0.2162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6827 YYY= 1.8330 ZZZ= 4.3542 XYY= 0.7316 XXY= -1.4235 XXZ= -0.7803 XZZ= -0.4523 YZZ= -2.7912 YYZ= -2.4389 XYZ= -2.1292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.3775 YYYY= -149.2032 ZZZZ= -130.7280 XXXY= 2.7972 XXXZ= -21.3215 YYYX= -2.6554 YYYZ= -0.5738 ZZZX= 3.7793 ZZZY= 0.6077 XXYY= -151.9526 XXZZ= -157.0824 YYZZ= -44.6705 XXYZ= 2.3236 YYXZ= -1.8148 ZZXY= 4.2803 N-N= 2.199786220060D+02 E-N=-9.782145697725D+02 KE= 2.314987132598D+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 0.005522586 0.027552433 0.029816723 2 6 -0.027281819 -0.083159701 -0.038874084 3 6 0.005776074 -0.045357417 -0.004812262 4 1 0.000308825 -0.000961658 0.004893454 5 1 -0.000547379 -0.001661091 -0.002762972 6 6 -0.023625605 0.077135731 0.049478233 7 1 0.013169052 0.000138692 -0.007562669 8 1 0.006816876 -0.018259836 -0.011951847 9 6 -0.008432813 0.042842036 0.004940085 10 1 -0.015687539 0.004148361 -0.018714292 11 1 0.000452153 -0.007163615 -0.026636775 12 1 0.000727992 -0.007075450 0.026586162 13 6 0.011965287 -0.012223213 0.010423398 14 1 0.038042314 0.006499389 -0.017202004 15 1 -0.003249424 0.006492168 0.043189890 16 1 -0.003956580 0.011053173 -0.040811040 ------------------------------------------------------------------- Cartesian Forces: Max 0.083159701 RMS 0.026092669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089136506 RMS 0.017943457 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 0.00645 0.01460 0.02089 0.02326 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03299 Eigenvalues --- 0.04158 0.05440 0.05536 0.09172 0.11696 Eigenvalues --- 0.12727 0.14183 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21976 0.22000 Eigenvalues --- 0.22000 0.22274 0.27367 0.31440 0.35199 Eigenvalues --- 0.35560 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.45621 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-9.54986168D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12167218 RMS(Int)= 0.02713230 Iteration 2 RMS(Cart)= 0.03338588 RMS(Int)= 0.00170741 Iteration 3 RMS(Cart)= 0.00168220 RMS(Int)= 0.00056739 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00056738 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93543 0.00371 0.00000 0.01005 0.01005 2.94548 R2 2.85181 0.00882 0.00000 0.02152 0.02152 2.87333 R3 2.04775 -0.00401 0.00000 -0.00889 -0.00889 2.03885 R4 2.05353 -0.00104 0.00000 -0.00233 -0.00233 2.05120 R5 2.64562 0.08914 0.00000 0.16157 0.16157 2.80718 R6 2.02201 0.01410 0.00000 0.03013 0.03013 2.05214 R7 2.02201 0.01549 0.00000 0.03312 0.03312 2.05512 R8 2.56096 -0.02878 0.00000 -0.04533 -0.04533 2.51563 R9 2.02201 0.00386 0.00000 0.00826 0.00826 2.03027 R10 2.56096 0.00439 0.00000 0.00692 0.00692 2.56788 R11 2.02201 0.00625 0.00000 0.01336 0.01336 2.03537 R12 2.02201 0.00369 0.00000 0.00789 0.00789 2.02990 R13 2.02201 0.00321 0.00000 0.00686 0.00686 2.02887 R14 2.02201 0.00569 0.00000 0.01215 0.01215 2.03416 R15 2.02201 0.00521 0.00000 0.01114 0.01114 2.03315 A1 1.95229 0.01041 0.00000 0.03412 0.03410 1.98639 A2 1.90562 -0.00431 0.00000 -0.01650 -0.01636 1.88926 A3 1.89288 -0.00077 0.00000 0.00330 0.00319 1.89607 A4 1.92494 -0.00356 0.00000 -0.01388 -0.01377 1.91117 A5 1.90369 -0.00330 0.00000 -0.00802 -0.00831 1.89538 A6 1.88285 0.00129 0.00000 0.00021 0.00013 1.88297 A7 2.20892 -0.04230 0.00000 -0.13150 -0.13047 2.07845 A8 1.83854 0.01436 0.00000 0.04059 0.03982 1.87836 A9 1.83854 0.00633 0.00000 0.01713 0.01968 1.85821 A10 1.83854 0.00945 0.00000 0.02136 0.02045 1.85898 A11 1.83854 0.02296 0.00000 0.09090 0.09152 1.93006 A12 1.88345 -0.00927 0.00000 -0.03535 -0.03676 1.84670 A13 2.09440 0.01535 0.00000 0.04867 0.04865 2.14305 A14 2.09440 -0.01099 0.00000 -0.03730 -0.03732 2.05708 A15 2.09440 -0.00436 0.00000 -0.01137 -0.01138 2.08301 A16 2.09440 0.02689 0.00000 0.08524 0.08522 2.17962 A17 2.09440 -0.01944 0.00000 -0.06609 -0.06610 2.02829 A18 2.09440 -0.00745 0.00000 -0.01914 -0.01915 2.07524 A19 2.09440 0.00356 0.00000 0.01392 0.01392 2.10832 A20 2.09440 0.00486 0.00000 0.01902 0.01902 2.11342 A21 2.09440 -0.00842 0.00000 -0.03295 -0.03295 2.06145 A22 2.09440 0.00765 0.00000 0.02993 0.02992 2.12432 A23 2.09440 0.00296 0.00000 0.01160 0.01160 2.10599 A24 2.09440 -0.01061 0.00000 -0.04153 -0.04153 2.05286 D1 -1.29737 -0.00396 0.00000 -0.02562 -0.02600 -1.32337 D2 2.83865 0.00098 0.00000 0.00593 0.00592 2.84457 D3 0.84979 0.00263 0.00000 0.02115 0.02124 0.87103 D4 2.85029 -0.00339 0.00000 -0.01928 -0.01953 2.83076 D5 0.70313 0.00155 0.00000 0.01227 0.01239 0.71552 D6 -1.28573 0.00320 0.00000 0.02749 0.02771 -1.25802 D7 0.80286 -0.00211 0.00000 -0.01223 -0.01244 0.79043 D8 -1.34430 0.00283 0.00000 0.01933 0.01949 -1.32481 D9 2.95003 0.00448 0.00000 0.03454 0.03480 2.98483 D10 -1.33212 0.00155 0.00000 0.01003 0.01001 -1.32211 D11 1.80947 0.00043 0.00000 -0.00019 -0.00015 1.80932 D12 0.79233 0.00067 0.00000 0.00255 0.00246 0.79479 D13 -2.34926 -0.00045 0.00000 -0.00767 -0.00771 -2.35697 D14 2.85715 -0.00186 0.00000 -0.01028 -0.01025 2.84690 D15 -0.28444 -0.00299 0.00000 -0.02050 -0.02042 -0.30486 D16 -0.69744 0.00182 0.00000 0.02155 0.02005 -0.67738 D17 2.44416 0.00077 0.00000 0.01273 0.01132 2.45547 D18 1.44973 -0.00105 0.00000 -0.00189 -0.00215 1.44757 D19 -1.69187 -0.00210 0.00000 -0.01071 -0.01089 -1.70276 D20 -2.84460 0.00224 0.00000 0.00591 0.00755 -2.83705 D21 0.29699 0.00120 0.00000 -0.00291 -0.00119 0.29580 D22 0.62376 -0.02393 0.00000 -0.19616 -0.19621 0.42755 D23 -2.51784 -0.02379 0.00000 -0.19504 -0.19508 -2.71292 D24 -2.51784 -0.02281 0.00000 -0.18594 -0.18590 -2.70374 D25 0.62376 -0.02267 0.00000 -0.18482 -0.18478 0.43898 D26 -2.07105 -0.03771 0.00000 -0.30847 -0.30854 -2.37959 D27 1.07054 -0.03695 0.00000 -0.30225 -0.30231 0.76823 D28 1.07054 -0.03667 0.00000 -0.29965 -0.29958 0.77096 D29 -2.07105 -0.03591 0.00000 -0.29343 -0.29336 -2.36441 Item Value Threshold Converged? Maximum Force 0.089137 0.000450 NO RMS Force 0.017943 0.000300 NO Maximum Displacement 0.633310 0.001800 NO RMS Displacement 0.141288 0.001200 NO Predicted change in Energy=-7.621138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621965 1.153680 -0.285397 2 6 0 0.782716 1.164380 0.390061 3 6 0 -1.670170 0.371664 0.490257 4 1 0 -0.518215 0.734323 -1.274048 5 1 0 -0.963361 2.178501 -0.392111 6 6 0 1.008937 2.035029 1.572218 7 1 0 1.506094 1.468872 -0.360462 8 1 0 1.018959 0.129505 0.626563 9 6 0 -1.711194 -0.958816 0.506563 10 1 0 -2.397472 0.927831 1.052380 11 1 0 -0.827123 -1.538691 0.316775 12 1 0 -2.626310 -1.482839 0.708172 13 6 0 0.503819 3.287476 1.723011 14 1 0 1.614953 1.619805 2.359880 15 1 0 1.103262 4.097651 2.101148 16 1 0 -0.520175 3.500224 1.470574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558681 0.000000 3 C 1.520501 2.579745 0.000000 4 H 1.078914 2.155604 2.138058 0.000000 5 H 1.085448 2.165414 2.131387 1.749748 0.000000 6 C 2.624377 1.485497 3.333923 3.482134 2.787316 7 H 2.152584 1.085945 3.466445 2.339237 2.569588 8 H 2.138513 1.087525 2.703449 2.518140 3.027486 9 C 2.505246 3.277364 1.331212 2.731390 3.348078 10 H 2.234520 3.257026 1.074371 2.996885 2.389018 11 H 2.766508 3.146990 2.095300 2.791547 3.786635 12 H 3.457718 4.327865 2.097826 3.645417 4.169105 13 C 3.139136 2.522315 3.840295 4.067616 2.802887 14 H 3.495506 2.186371 3.980625 4.305800 3.812256 15 H 4.164009 3.410960 4.916287 5.033201 3.764360 16 H 2.932587 2.884649 3.474392 3.896558 2.326577 6 7 8 9 10 6 C 0.000000 7 H 2.074355 0.000000 8 H 2.127295 1.733615 0.000000 9 C 4.183042 4.122661 2.941526 0.000000 10 H 3.619357 4.186488 3.534211 2.080463 0.000000 11 H 4.209363 3.866262 2.507362 1.074177 3.015103 12 H 5.131959 5.189541 3.986766 1.073632 2.445849 13 C 1.358862 2.941553 3.382358 4.941357 3.799363 14 H 1.077069 2.726700 2.362327 4.598621 4.276440 15 H 2.131448 3.623848 4.234110 6.002642 4.837646 16 H 2.120215 3.403653 3.800399 4.714963 3.211906 11 12 13 14 15 11 H 0.000000 12 H 1.842115 0.000000 13 C 5.200076 5.795128 0.000000 14 H 4.484875 5.508434 2.102700 0.000000 15 H 6.219222 6.855069 1.076431 2.543323 0.000000 16 H 5.178430 5.463331 1.075895 2.980874 1.841220 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496894 -0.068287 0.933384 2 6 0 -0.520499 -0.967562 0.168073 3 6 0 1.485278 0.648643 0.027276 4 1 0 1.034630 -0.687642 1.634308 5 1 0 -0.054980 0.674858 1.500277 6 6 0 -1.649042 -0.327069 -0.555019 7 1 0 -0.962707 -1.649780 0.888008 8 1 0 0.063755 -1.587811 -0.507684 9 6 0 2.518495 0.032557 -0.542835 10 1 0 1.327004 1.694597 -0.160343 11 1 0 2.498508 -1.027009 -0.718271 12 1 0 3.394480 0.577980 -0.839227 13 6 0 -2.351512 0.745583 -0.105064 14 1 0 -1.907895 -0.756126 -1.508425 15 1 0 -3.424934 0.788099 -0.173340 16 1 0 -1.845547 1.589642 0.329807 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6096866 1.8294783 1.7606919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4804467010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990383 -0.138312 0.000452 -0.003447 Ang= -15.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723048. 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. SCF Done: E(RHF) = -231.625860532 A.U. after 14 cycles NFock= 14 Conv=0.84D-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 0.007400155 0.012545985 0.019812316 2 6 -0.018163659 -0.030956470 -0.006957242 3 6 0.004801267 -0.016510337 0.000547015 4 1 -0.001181918 -0.001677766 -0.001074550 5 1 0.000502246 -0.001584610 -0.002932756 6 6 -0.020717181 0.039110716 0.018204426 7 1 0.001804160 0.002268835 0.001154899 8 1 0.001573733 0.001749159 0.000668388 9 6 -0.001080963 0.017527570 0.001889798 10 1 -0.010359118 0.002438915 -0.014282369 11 1 -0.005151550 -0.003650808 -0.018411932 12 1 0.005496197 -0.002700158 0.018081388 13 6 0.009073469 -0.032757626 -0.002887426 14 1 0.027410433 0.010762686 -0.014253890 15 1 -0.010499000 -0.007166908 0.027802984 16 1 0.009091727 0.010600816 -0.027361051 ------------------------------------------------------------------- Cartesian Forces: Max 0.039110716 RMS 0.014466048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030148383 RMS 0.009048599 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= -7.26D-02 DEPred=-7.62D-02 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 5.0454D-01 2.3158D+00 Trust test= 9.53D-01 RLast= 7.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354246 trying DSYEV. Eigenvalues --- 0.00230 0.00645 0.01474 0.02086 0.02310 Eigenvalues --- 0.02676 0.02681 0.02681 0.02959 0.03926 Eigenvalues --- 0.03995 0.05399 0.05683 0.09469 0.10787 Eigenvalues --- 0.12934 0.13800 0.15780 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16139 0.21327 0.22007 Eigenvalues --- 0.22015 0.22947 0.27425 0.31498 0.35192 Eigenvalues --- 0.35587 0.37153 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37523 0.41885 Eigenvalues --- 0.53428 0.58937 RFO step: Lambda=-5.66192635D-02 EMin= 2.30002829D-03 Quartic linear search produced a step of 1.29756. Iteration 1 RMS(Cart)= 0.11546479 RMS(Int)= 0.10960455 Iteration 2 RMS(Cart)= 0.08214233 RMS(Int)= 0.05160189 Iteration 3 RMS(Cart)= 0.05903715 RMS(Int)= 0.00597986 Iteration 4 RMS(Cart)= 0.00627697 RMS(Int)= 0.00087391 Iteration 5 RMS(Cart)= 0.00005930 RMS(Int)= 0.00087219 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94548 -0.00200 0.01304 -0.02441 -0.01137 2.93411 R2 2.87333 -0.00038 0.02792 -0.02913 -0.00121 2.87212 R3 2.03885 0.00152 -0.01154 0.01835 0.00681 2.04566 R4 2.05120 -0.00137 -0.00303 -0.00353 -0.00655 2.04465 R5 2.80718 0.01543 0.20964 -0.14480 0.06484 2.87202 R6 2.05214 0.00104 0.03910 -0.03324 0.00586 2.05800 R7 2.05512 -0.00118 0.04297 -0.04699 -0.00402 2.05110 R8 2.51563 -0.01113 -0.05882 0.02076 -0.03806 2.47757 R9 2.03027 0.00080 0.01072 -0.00678 0.00394 2.03421 R10 2.56788 -0.03015 0.00898 -0.10653 -0.09756 2.47032 R11 2.03537 0.00085 0.01733 -0.01298 0.00435 2.03972 R12 2.02990 0.00098 0.01024 -0.00550 0.00474 2.03465 R13 2.02887 0.00003 0.00891 -0.00851 0.00040 2.02927 R14 2.03416 -0.00147 0.01577 -0.02194 -0.00617 2.02799 R15 2.03315 -0.00014 0.01445 -0.01464 -0.00019 2.03296 A1 1.98639 -0.00149 0.04424 -0.05218 -0.00796 1.97843 A2 1.88926 0.00145 -0.02123 0.03342 0.01231 1.90157 A3 1.89607 0.00087 0.00413 0.00701 0.01098 1.90705 A4 1.91117 -0.00068 -0.01786 0.00542 -0.01226 1.89891 A5 1.89538 0.00086 -0.01078 0.01969 0.00855 1.90393 A6 1.88297 -0.00100 0.00016 -0.01204 -0.01204 1.87094 A7 2.07845 -0.01211 -0.16929 0.07723 -0.09048 1.98796 A8 1.87836 0.00415 0.05168 -0.02056 0.02843 1.90679 A9 1.85821 0.00626 0.02553 0.03081 0.05909 1.91730 A10 1.85898 0.00204 0.02653 -0.02627 -0.00081 1.85818 A11 1.93006 0.00203 0.11876 -0.11095 0.00987 1.93992 A12 1.84670 -0.00146 -0.04769 0.05143 0.00050 1.84719 A13 2.14305 0.00497 0.06313 -0.02688 0.03623 2.17927 A14 2.05708 -0.00470 -0.04842 0.01014 -0.03829 2.01879 A15 2.08301 -0.00026 -0.01477 0.01683 0.00204 2.08505 A16 2.17962 0.00235 0.11058 -0.09147 0.01899 2.19861 A17 2.02829 -0.00282 -0.08577 0.06096 -0.02493 2.00336 A18 2.07524 0.00049 -0.02485 0.03080 0.00582 2.08106 A19 2.10832 0.00269 0.01807 0.00629 0.02435 2.13267 A20 2.11342 0.00190 0.02468 -0.00727 0.01741 2.13083 A21 2.06145 -0.00459 -0.04275 0.00097 -0.04178 2.01966 A22 2.12432 -0.00085 0.03883 -0.04567 -0.00686 2.11746 A23 2.10599 0.00447 0.01505 0.02521 0.04025 2.14624 A24 2.05286 -0.00362 -0.05389 0.02053 -0.03337 2.01949 D1 -1.32337 -0.00034 -0.03374 0.03535 0.00144 -1.32194 D2 2.84457 0.00199 0.00769 0.03334 0.04162 2.88619 D3 0.87103 -0.00119 0.02756 -0.03063 -0.00392 0.86711 D4 2.83076 0.00047 -0.02534 0.03882 0.01352 2.84428 D5 0.71552 0.00280 0.01608 0.03681 0.05370 0.76922 D6 -1.25802 -0.00038 0.03595 -0.02717 0.00816 -1.24986 D7 0.79043 0.00039 -0.01614 0.03108 0.01498 0.80541 D8 -1.32481 0.00272 0.02529 0.02907 0.05516 -1.26965 D9 2.98483 -0.00045 0.04516 -0.03491 0.00962 2.99445 D10 -1.32211 -0.00030 0.01299 -0.02177 -0.00883 -1.33094 D11 1.80932 -0.00041 -0.00019 -0.01137 -0.01153 1.79779 D12 0.79479 0.00005 0.00319 -0.01035 -0.00726 0.78753 D13 -2.35697 -0.00006 -0.01000 0.00004 -0.00996 -2.36693 D14 2.84690 -0.00104 -0.01331 -0.01044 -0.02373 2.82317 D15 -0.30486 -0.00114 -0.02649 -0.00005 -0.02643 -0.33129 D16 -0.67738 0.00085 0.02602 -0.00458 0.01940 -0.65799 D17 2.45547 0.00199 0.01468 0.03454 0.04710 2.50257 D18 1.44757 -0.00028 -0.00279 -0.00058 -0.00302 1.44456 D19 -1.70276 0.00087 -0.01413 0.03853 0.02469 -1.67807 D20 -2.83705 0.00013 0.00980 -0.00953 0.00206 -2.83499 D21 0.29580 0.00127 -0.00154 0.02958 0.02977 0.32557 D22 0.42755 -0.01672 -0.25459 -0.12938 -0.38404 0.04351 D23 -2.71292 -0.01642 -0.25313 -0.12383 -0.37703 -3.08995 D24 -2.70374 -0.01659 -0.24122 -0.13988 -0.38102 -3.08476 D25 0.43898 -0.01629 -0.23976 -0.13433 -0.37402 0.06496 D26 -2.37959 -0.02580 -0.40034 -0.19132 -0.59161 -2.97119 D27 0.76823 -0.02606 -0.39227 -0.20553 -0.59775 0.17048 D28 0.77096 -0.02696 -0.38873 -0.23152 -0.62030 0.15067 D29 -2.36441 -0.02722 -0.38065 -0.24573 -0.62643 -2.99084 Item Value Threshold Converged? Maximum Force 0.030148 0.000450 NO RMS Force 0.009049 0.000300 NO Maximum Displacement 0.851320 0.001800 NO RMS Displacement 0.227603 0.001200 NO Predicted change in Energy=-6.276846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591106 1.157785 -0.284051 2 6 0 0.826612 1.135275 0.348674 3 6 0 -1.622207 0.383160 0.520165 4 1 0 -0.538203 0.737561 -1.280270 5 1 0 -0.920059 2.183437 -0.386557 6 6 0 0.977513 2.048456 1.554140 7 1 0 1.553948 1.473650 -0.387877 8 1 0 1.105105 0.115048 0.592935 9 6 0 -1.723653 -0.923692 0.547661 10 1 0 -2.297701 0.979200 1.109402 11 1 0 -1.039500 -1.563451 0.016719 12 1 0 -2.499623 -1.424202 1.095834 13 6 0 0.435968 3.229873 1.695038 14 1 0 1.609541 1.661272 2.338787 15 1 0 0.712606 3.877377 2.504909 16 1 0 -0.306488 3.617845 1.020075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552666 0.000000 3 C 1.519861 2.567450 0.000000 4 H 1.082515 2.162026 2.131251 0.000000 5 H 1.081980 2.165656 2.134515 1.742153 0.000000 6 C 2.575423 1.519808 3.255896 3.471271 2.717591 7 H 2.170670 1.089046 3.478745 2.390668 2.573812 8 H 2.175669 1.085397 2.741425 2.568440 3.055966 9 C 2.511365 3.283716 1.311072 2.739778 3.342570 10 H 2.210446 3.219379 1.076456 2.977374 2.363467 11 H 2.774283 3.297832 2.093395 2.688519 3.770420 12 H 3.494736 4.262982 2.089931 3.763809 4.208036 13 C 3.043883 2.520444 3.704076 4.001635 2.695714 14 H 3.460582 2.202317 3.922391 4.308552 3.754868 15 H 4.107815 3.490196 4.647592 5.074500 3.727680 16 H 2.798866 2.810311 3.527635 3.693416 2.100621 6 7 8 9 10 6 C 0.000000 7 H 2.105732 0.000000 8 H 2.162928 1.734719 0.000000 9 C 4.140405 4.167151 3.013785 0.000000 10 H 3.473921 4.161914 3.548604 2.065450 0.000000 11 H 4.413375 4.014182 2.783652 1.076688 3.040083 12 H 4.935572 5.199076 3.951742 1.073841 2.411908 13 C 1.307237 2.944950 3.371128 4.820014 3.589073 14 H 1.079371 2.733676 2.386056 4.582614 4.152488 15 H 2.078242 3.854085 4.238492 5.728563 4.405544 16 H 2.096871 3.168773 3.800609 4.780909 3.306865 11 12 13 14 15 11 H 0.000000 12 H 1.820945 0.000000 13 C 5.288640 5.535083 0.000000 14 H 4.775799 5.286806 2.062085 0.000000 15 H 6.234066 6.356937 1.073164 2.396499 0.000000 16 H 5.328214 5.498892 1.075796 3.039465 1.819516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465350 -0.264238 0.900430 2 6 0 -0.511892 -1.046068 -0.018543 3 6 0 1.436154 0.619325 0.134379 4 1 0 1.030918 -0.970911 1.494217 5 1 0 -0.103489 0.347984 1.587661 6 6 0 -1.631372 -0.193961 -0.593433 7 1 0 -0.990491 -1.837218 0.556822 8 1 0 0.043067 -1.546533 -0.805716 9 6 0 2.490652 0.187595 -0.514120 10 1 0 1.207809 1.671283 0.133235 11 1 0 2.731540 -0.859397 -0.585105 12 1 0 3.173616 0.857048 -1.002514 13 6 0 -2.263560 0.765547 0.029905 14 1 0 -1.915495 -0.442451 -1.604654 15 1 0 -3.143230 1.217021 -0.387269 16 1 0 -1.946233 1.153974 0.981623 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3384268 1.9053374 1.8194262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0826875654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995149 -0.098343 0.002263 -0.001356 Ang= -11.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723205. 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. SCF Done: E(RHF) = -231.682828485 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001587400 -0.004049084 -0.000011238 2 6 -0.002459520 0.002595450 -0.001768172 3 6 0.001701228 0.010167178 0.004224893 4 1 0.001038523 -0.000670803 -0.001380019 5 1 0.000616265 -0.000827547 -0.002192920 6 6 0.004552877 -0.018113233 0.003733150 7 1 -0.001950300 -0.000372365 -0.001255911 8 1 -0.003456408 0.001953548 0.002475480 9 6 0.000041915 -0.008019966 -0.001845805 10 1 -0.000880254 -0.001050733 -0.001405022 11 1 -0.001809177 0.000935819 -0.002098325 12 1 0.001742331 0.000668577 0.002429722 13 6 -0.006627773 0.011867913 0.001514042 14 1 0.004407612 0.004897455 -0.004140875 15 1 -0.004481279 -0.002173809 0.003721026 16 1 0.005976559 0.002191601 -0.002000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.018113233 RMS 0.004515565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013216622 RMS 0.002919665 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.70D-02 DEPred=-6.28D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 8.4853D-01 4.3590D+00 Trust test= 9.08D-01 RLast= 1.45D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.01495 0.02090 0.02348 Eigenvalues --- 0.02674 0.02682 0.02682 0.03411 0.03990 Eigenvalues --- 0.04459 0.05356 0.05616 0.09464 0.10187 Eigenvalues --- 0.12912 0.13362 0.15728 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16123 0.21040 0.21990 Eigenvalues --- 0.22155 0.22698 0.27432 0.31495 0.35188 Eigenvalues --- 0.35586 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37513 0.41355 Eigenvalues --- 0.53570 0.60132 RFO step: Lambda=-4.68927610D-03 EMin= 2.29894558D-03 Quartic linear search produced a step of 0.16395. Iteration 1 RMS(Cart)= 0.10999182 RMS(Int)= 0.00581398 Iteration 2 RMS(Cart)= 0.00738770 RMS(Int)= 0.00028516 Iteration 3 RMS(Cart)= 0.00003274 RMS(Int)= 0.00028370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93411 -0.00280 -0.00186 -0.01048 -0.01235 2.92177 R2 2.87212 -0.00123 -0.00020 -0.00460 -0.00480 2.86732 R3 2.04566 0.00158 0.00112 0.00447 0.00559 2.05125 R4 2.04465 -0.00076 -0.00107 -0.00174 -0.00281 2.04183 R5 2.87202 0.00182 0.01063 -0.00477 0.00586 2.87789 R6 2.05800 -0.00057 0.00096 -0.00282 -0.00186 2.05614 R7 2.05110 -0.00217 -0.00066 -0.00671 -0.00737 2.04374 R8 2.47757 0.00637 -0.00624 0.01818 0.01194 2.48951 R9 2.03421 -0.00080 0.00065 -0.00299 -0.00234 2.03186 R10 2.47032 0.01322 -0.01599 0.03792 0.02193 2.49225 R11 2.03972 -0.00219 0.00071 -0.00737 -0.00665 2.03306 R12 2.03465 -0.00067 0.00078 -0.00268 -0.00190 2.03274 R13 2.02927 -0.00033 0.00006 -0.00116 -0.00109 2.02817 R14 2.02799 0.00034 -0.00101 0.00152 0.00051 2.02850 R15 2.03296 -0.00208 -0.00003 -0.00652 -0.00655 2.02641 A1 1.97843 -0.00569 -0.00131 -0.02896 -0.03024 1.94819 A2 1.90157 0.00116 0.00202 0.00420 0.00638 1.90795 A3 1.90705 0.00141 0.00180 -0.00003 0.00173 1.90878 A4 1.89891 0.00272 -0.00201 0.02394 0.02195 1.92087 A5 1.90393 0.00184 0.00140 0.00585 0.00709 1.91102 A6 1.87094 -0.00122 -0.00197 -0.00372 -0.00580 1.86514 A7 1.98796 0.00625 -0.01483 0.04234 0.02681 2.01478 A8 1.90679 -0.00306 0.00466 -0.00873 -0.00555 1.90124 A9 1.91730 -0.00246 0.00969 -0.04074 -0.03137 1.88593 A10 1.85818 0.00125 -0.00013 0.04282 0.04232 1.90050 A11 1.93992 -0.00441 0.00162 -0.05245 -0.05044 1.88949 A12 1.84719 0.00228 0.00008 0.01886 0.01924 1.86644 A13 2.17927 -0.00270 0.00594 -0.01862 -0.01268 2.16659 A14 2.01879 0.00215 -0.00628 0.01750 0.01122 2.03001 A15 2.08505 0.00056 0.00033 0.00114 0.00147 2.08653 A16 2.19861 0.00260 0.00311 0.01026 0.01329 2.21191 A17 2.00336 -0.00005 -0.00409 0.00559 0.00141 2.00477 A18 2.08106 -0.00256 0.00095 -0.01613 -0.01526 2.06580 A19 2.13267 -0.00031 0.00399 -0.00529 -0.00131 2.13136 A20 2.13083 -0.00053 0.00285 -0.00603 -0.00318 2.12765 A21 2.01966 0.00084 -0.00685 0.01136 0.00451 2.02417 A22 2.11746 -0.00016 -0.00112 -0.00042 -0.00155 2.11591 A23 2.14624 0.00059 0.00660 -0.00098 0.00562 2.15186 A24 2.01949 -0.00043 -0.00547 0.00140 -0.00407 2.01542 D1 -1.32194 0.00323 0.00024 0.15729 0.15752 -1.16441 D2 2.88619 -0.00024 0.00682 0.08181 0.08876 2.97495 D3 0.86711 0.00013 -0.00064 0.08697 0.08612 0.95323 D4 2.84428 0.00272 0.00222 0.14299 0.14523 2.98951 D5 0.76922 -0.00076 0.00880 0.06752 0.07647 0.84568 D6 -1.24986 -0.00038 0.00134 0.07267 0.07383 -1.17603 D7 0.80541 0.00274 0.00246 0.14509 0.14760 0.95301 D8 -1.26965 -0.00073 0.00904 0.06961 0.07883 -1.19082 D9 2.99445 -0.00036 0.00158 0.07476 0.07620 3.07065 D10 -1.33094 -0.00091 -0.00145 -0.07929 -0.08068 -1.41162 D11 1.79779 -0.00087 -0.00189 -0.07713 -0.07896 1.71883 D12 0.78753 -0.00126 -0.00119 -0.07603 -0.07734 0.71019 D13 -2.36693 -0.00123 -0.00163 -0.07388 -0.07562 -2.44255 D14 2.82317 -0.00019 -0.00389 -0.06387 -0.06771 2.75545 D15 -0.33129 -0.00015 -0.00433 -0.06172 -0.06600 -0.39729 D16 -0.65799 -0.00100 0.00318 -0.03893 -0.03619 -0.69418 D17 2.50257 -0.00035 0.00772 -0.02103 -0.01370 2.48887 D18 1.44456 -0.00018 -0.00049 0.00518 0.00548 1.45004 D19 -1.67807 0.00047 0.00405 0.02308 0.02797 -1.65010 D20 -2.83499 0.00100 0.00034 0.02517 0.02508 -2.80990 D21 0.32557 0.00165 0.00488 0.04307 0.04757 0.37314 D22 0.04351 -0.00238 -0.06296 0.00316 -0.05981 -0.01630 D23 -3.08995 -0.00253 -0.06181 -0.00398 -0.06580 3.12743 D24 -3.08476 -0.00243 -0.06247 0.00082 -0.06164 3.13678 D25 0.06496 -0.00257 -0.06132 -0.00632 -0.06763 -0.00268 D26 -2.97119 -0.00505 -0.09699 -0.04527 -0.14230 -3.11349 D27 0.17048 -0.00507 -0.09800 -0.04375 -0.14179 0.02869 D28 0.15067 -0.00570 -0.10170 -0.06365 -0.16531 -0.01464 D29 -2.99084 -0.00571 -0.10270 -0.06214 -0.16480 3.12754 Item Value Threshold Converged? Maximum Force 0.013217 0.000450 NO RMS Force 0.002920 0.000300 NO Maximum Displacement 0.327882 0.001800 NO RMS Displacement 0.110277 0.001200 NO Predicted change in Energy=-4.090959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568894 1.129192 -0.363513 2 6 0 0.831994 1.165240 0.289740 3 6 0 -1.581669 0.429503 0.523608 4 1 0 -0.504652 0.626479 -1.323410 5 1 0 -0.898647 2.139187 -0.560065 6 6 0 0.946335 2.018931 1.545684 7 1 0 1.554354 1.518473 -0.443273 8 1 0 1.110040 0.151194 0.542805 9 6 0 -1.710966 -0.878770 0.608586 10 1 0 -2.214486 1.064561 1.117183 11 1 0 -1.102997 -1.552275 0.030784 12 1 0 -2.432101 -1.336478 1.258480 13 6 0 0.382451 3.192489 1.755772 14 1 0 1.587788 1.616043 2.309670 15 1 0 0.543917 3.731973 2.669636 16 1 0 -0.259713 3.672854 1.043899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546133 0.000000 3 C 1.517321 2.534122 0.000000 4 H 1.085472 2.163132 2.147148 0.000000 5 H 1.080491 2.160060 2.136326 1.739602 0.000000 6 C 2.594723 1.522911 3.156221 3.503711 2.802249 7 H 2.160111 1.088064 3.457652 2.410352 2.533010 8 H 2.143994 1.081499 2.706127 2.513143 3.033688 9 C 2.506236 3.278153 1.317390 2.730124 3.336716 10 H 2.214635 3.158455 1.075215 3.011967 2.387344 11 H 2.762427 3.346063 2.097486 2.634166 3.744030 12 H 3.490262 4.225088 2.093313 3.772853 4.211750 13 C 3.107027 2.541865 3.606950 4.105207 2.848466 14 H 3.469036 2.203308 3.826664 4.307762 3.832939 15 H 4.148832 3.512124 4.475474 5.166044 3.879295 16 H 2.923460 2.837025 3.540847 3.865818 2.309344 6 7 8 9 10 6 C 0.000000 7 H 2.139181 0.000000 8 H 2.126265 1.743335 0.000000 9 C 4.041791 4.185152 3.003869 0.000000 10 H 3.329448 4.104291 3.495228 2.070927 0.000000 11 H 4.387277 4.088488 2.839279 1.075682 3.043600 12 H 4.770229 5.190234 3.907956 1.073263 2.415018 13 C 1.318841 3.001914 3.354124 4.719489 3.417594 14 H 1.075851 2.754875 2.344320 4.472087 4.022865 15 H 2.087994 3.951047 4.203080 5.530947 4.139322 16 H 2.107559 3.184945 3.811746 4.797178 3.260322 11 12 13 14 15 11 H 0.000000 12 H 1.822175 0.000000 13 C 5.262597 5.355422 0.000000 14 H 4.740452 5.097243 2.060297 0.000000 15 H 6.131814 6.044604 1.073435 2.386714 0.000000 16 H 5.388832 5.464314 1.072329 3.040709 1.814481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506630 -0.547981 0.829696 2 6 0 -0.509292 -1.050947 -0.221709 3 6 0 1.371901 0.570965 0.280579 4 1 0 1.129624 -1.376366 1.152043 5 1 0 -0.025030 -0.197422 1.702569 6 6 0 -1.588666 -0.052502 -0.618345 7 1 0 -0.985791 -1.954924 0.152000 8 1 0 0.039000 -1.328587 -1.111614 9 6 0 2.427508 0.381681 -0.484523 10 1 0 1.077056 1.572113 0.539141 11 1 0 2.761647 -0.601568 -0.764992 12 1 0 3.007290 1.201254 -0.864059 13 6 0 -2.227777 0.777845 0.182530 14 1 0 -1.863790 -0.073022 -1.658220 15 1 0 -2.995183 1.429842 -0.189290 16 1 0 -2.026645 0.854317 1.233048 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8699769 1.9790684 1.8663650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3876672399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992521 -0.121971 -0.002170 -0.004557 Ang= -14.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723373. 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. SCF Done: E(RHF) = -231.686340912 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042723 0.000696481 0.002017203 2 6 0.002168900 0.000842849 0.000406088 3 6 -0.000956026 -0.001034107 -0.000500518 4 1 0.001228366 -0.001253442 0.001604243 5 1 -0.000598867 0.001806599 -0.001313062 6 6 -0.001567432 0.002745471 -0.001088265 7 1 0.000212918 0.000447635 0.000893219 8 1 0.000391254 -0.001442083 -0.000535011 9 6 -0.000255341 0.001052224 -0.000928640 10 1 0.001279276 -0.000406604 0.000865033 11 1 -0.000145259 0.000500147 -0.000469044 12 1 0.000084811 0.000259589 0.000421737 13 6 0.000630212 -0.003071328 -0.000054789 14 1 -0.000166890 -0.000247262 0.000066470 15 1 0.000481288 -0.000257129 0.000191773 16 1 -0.000744487 -0.000639041 -0.001576438 ------------------------------------------------------------------- Cartesian Forces: Max 0.003071328 RMS 0.001130258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005521633 RMS 0.001285435 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.51D-03 DEPred=-4.09D-03 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.4270D+00 1.5466D+00 Trust test= 8.59D-01 RLast= 5.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00589 0.01490 0.02077 0.02354 Eigenvalues --- 0.02681 0.02682 0.02712 0.03517 0.04153 Eigenvalues --- 0.04488 0.05397 0.05664 0.09182 0.10319 Eigenvalues --- 0.12739 0.13469 0.15673 0.15995 0.16000 Eigenvalues --- 0.16000 0.16048 0.16134 0.21271 0.21851 Eigenvalues --- 0.22563 0.24654 0.27560 0.31472 0.35275 Eigenvalues --- 0.35649 0.37101 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.37837 0.41269 Eigenvalues --- 0.53855 0.61857 RFO step: Lambda=-1.28921187D-03 EMin= 2.43295904D-03 Quartic linear search produced a step of -0.00175. Iteration 1 RMS(Cart)= 0.08209508 RMS(Int)= 0.00281674 Iteration 2 RMS(Cart)= 0.00372153 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00001568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92177 0.00052 0.00002 0.00036 0.00038 2.92215 R2 2.86732 -0.00053 0.00001 -0.00213 -0.00212 2.86520 R3 2.05125 -0.00077 -0.00001 -0.00144 -0.00145 2.04980 R4 2.04183 0.00211 0.00000 0.00545 0.00546 2.04729 R5 2.87789 -0.00296 -0.00001 -0.00472 -0.00473 2.87315 R6 2.05614 -0.00032 0.00000 -0.00090 -0.00089 2.05525 R7 2.04374 0.00133 0.00001 0.00271 0.00273 2.04646 R8 2.48951 -0.00183 -0.00002 -0.00208 -0.00210 2.48740 R9 2.03186 -0.00052 0.00000 -0.00159 -0.00158 2.03028 R10 2.49225 -0.00392 -0.00004 -0.00442 -0.00446 2.48779 R11 2.03306 0.00004 0.00001 -0.00065 -0.00063 2.03243 R12 2.03274 -0.00014 0.00000 -0.00057 -0.00056 2.03218 R13 2.02817 0.00009 0.00000 0.00013 0.00013 2.02830 R14 2.02850 0.00011 0.00000 0.00040 0.00040 2.02889 R15 2.02641 0.00121 0.00001 0.00239 0.00240 2.02881 A1 1.94819 0.00049 0.00005 -0.00238 -0.00234 1.94585 A2 1.90795 -0.00071 -0.00001 -0.00786 -0.00789 1.90006 A3 1.90878 -0.00029 0.00000 0.00046 0.00046 1.90924 A4 1.92087 -0.00017 -0.00004 -0.00115 -0.00123 1.91964 A5 1.91102 0.00020 -0.00001 0.00639 0.00638 1.91740 A6 1.86514 0.00047 0.00001 0.00485 0.00486 1.86999 A7 2.01478 -0.00552 -0.00005 -0.02324 -0.02330 1.99148 A8 1.90124 0.00196 0.00001 0.00619 0.00615 1.90739 A9 1.88593 0.00139 0.00005 0.00451 0.00457 1.89050 A10 1.90050 0.00104 -0.00007 0.00261 0.00251 1.90301 A11 1.88949 0.00219 0.00009 0.00740 0.00748 1.89697 A12 1.86644 -0.00079 -0.00003 0.00441 0.00432 1.87076 A13 2.16659 -0.00063 0.00002 -0.00410 -0.00412 2.16248 A14 2.03001 0.00039 -0.00002 0.00297 0.00292 2.03293 A15 2.08653 0.00024 0.00000 0.00099 0.00095 2.08748 A16 2.21191 -0.00322 -0.00002 -0.01196 -0.01201 2.19989 A17 2.00477 0.00147 0.00000 0.00624 0.00621 2.01098 A18 2.06580 0.00176 0.00003 0.00620 0.00620 2.07200 A19 2.13136 -0.00047 0.00000 -0.00294 -0.00294 2.12843 A20 2.12765 -0.00011 0.00001 -0.00093 -0.00092 2.12673 A21 2.02417 0.00058 -0.00001 0.00386 0.00385 2.02802 A22 2.11591 0.00021 0.00000 0.00128 0.00128 2.11719 A23 2.15186 -0.00152 -0.00001 -0.00842 -0.00843 2.14343 A24 2.01542 0.00130 0.00001 0.00714 0.00714 2.02256 D1 -1.16441 -0.00043 -0.00028 0.06559 0.06532 -1.09909 D2 2.97495 0.00060 -0.00016 0.07390 0.07376 3.04871 D3 0.95323 -0.00026 -0.00015 0.06298 0.06284 1.01607 D4 2.98951 -0.00005 -0.00025 0.07401 0.07375 3.06325 D5 0.84568 0.00098 -0.00013 0.08232 0.08218 0.92787 D6 -1.17603 0.00012 -0.00013 0.07141 0.07126 -1.10477 D7 0.95301 -0.00005 -0.00026 0.07239 0.07213 1.02514 D8 -1.19082 0.00099 -0.00014 0.08070 0.08057 -1.11025 D9 3.07065 0.00013 -0.00013 0.06979 0.06965 3.14030 D10 -1.41162 -0.00054 0.00014 -0.11364 -0.11350 -1.52512 D11 1.71883 -0.00080 0.00014 -0.12912 -0.12899 1.58984 D12 0.71019 -0.00123 0.00014 -0.12601 -0.12587 0.58432 D13 -2.44255 -0.00149 0.00013 -0.14149 -0.14136 -2.58391 D14 2.75545 -0.00065 0.00012 -0.11700 -0.11688 2.63857 D15 -0.39729 -0.00090 0.00012 -0.13248 -0.13236 -0.52965 D16 -0.69418 0.00062 0.00006 0.02280 0.02284 -0.67134 D17 2.48887 0.00021 0.00002 0.00880 0.00880 2.49767 D18 1.45004 0.00008 -0.00001 0.01641 0.01640 1.46644 D19 -1.65010 -0.00033 -0.00005 0.00241 0.00237 -1.64773 D20 -2.80990 0.00088 -0.00004 0.02702 0.02699 -2.78291 D21 0.37314 0.00047 -0.00008 0.01302 0.01296 0.38610 D22 -0.01630 -0.00052 0.00010 -0.02737 -0.02726 -0.04356 D23 3.12743 -0.00045 0.00012 -0.02546 -0.02534 3.10209 D24 3.13678 -0.00026 0.00011 -0.01143 -0.01133 3.12545 D25 -0.00268 -0.00018 0.00012 -0.00952 -0.00941 -0.01208 D26 -3.11349 -0.00005 0.00025 -0.01806 -0.01782 -3.13131 D27 0.02869 -0.00001 0.00025 -0.01652 -0.01627 0.01242 D28 -0.01464 0.00037 0.00029 -0.00365 -0.00336 -0.01800 D29 3.12754 0.00041 0.00029 -0.00210 -0.00181 3.12572 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.262388 0.001800 NO RMS Displacement 0.082565 0.001200 NO Predicted change in Energy=-7.411179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532880 1.114919 -0.365491 2 6 0 0.874249 1.172829 0.273092 3 6 0 -1.536531 0.456542 0.560837 4 1 0 -0.472407 0.564365 -1.298133 5 1 0 -0.859428 2.119038 -0.608017 6 6 0 0.947889 2.012941 1.538172 7 1 0 1.582779 1.563347 -0.453776 8 1 0 1.182632 0.161976 0.509398 9 6 0 -1.749560 -0.841485 0.609131 10 1 0 -2.075696 1.107893 1.223654 11 1 0 -1.241847 -1.526270 -0.046421 12 1 0 -2.443250 -1.276211 1.303284 13 6 0 0.315522 3.147533 1.752505 14 1 0 1.602874 1.634011 2.302463 15 1 0 0.430456 3.684636 2.675013 16 1 0 -0.342047 3.592531 1.029874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546336 0.000000 3 C 1.516199 2.531348 0.000000 4 H 1.084706 2.156956 2.144704 0.000000 5 H 1.083379 2.162707 2.142098 1.744435 0.000000 6 C 2.573529 1.520407 3.090292 3.487153 2.807806 7 H 2.164462 1.087592 3.461871 2.436123 2.509374 8 H 2.148606 1.082942 2.735555 2.483594 3.041170 9 C 2.501542 3.324869 1.316278 2.691689 3.322421 10 H 2.214885 3.099994 1.074376 3.037329 2.420071 11 H 2.753237 3.444573 2.094551 2.555304 3.708087 12 H 3.485947 4.250282 2.091842 3.746907 4.205863 13 C 3.055685 2.529880 3.477298 4.074307 2.830260 14 H 3.456714 2.204978 3.778301 4.291296 3.843055 15 H 4.095867 3.503620 4.331209 5.131973 3.859169 16 H 2.849917 2.811949 3.388395 3.821832 2.263085 6 7 8 9 10 6 C 0.000000 7 H 2.138475 0.000000 8 H 2.130622 1.746900 0.000000 9 C 4.035728 4.244699 3.100747 0.000000 10 H 3.171767 4.050389 3.467221 2.069801 0.000000 11 H 4.453301 4.205970 3.006195 1.075384 3.040922 12 H 4.730066 5.230608 3.980661 1.073332 2.413584 13 C 1.316483 2.997209 3.348244 4.635097 3.187121 14 H 1.075515 2.757217 2.357662 4.498251 3.869432 15 H 2.086794 3.951840 4.202950 5.431953 3.876448 16 H 2.101763 3.166033 3.790020 4.671040 3.035872 11 12 13 14 15 11 H 0.000000 12 H 1.824171 0.000000 13 C 5.244613 5.232794 0.000000 14 H 4.857681 5.083195 2.061668 0.000000 15 H 6.111983 5.894900 1.073644 2.391322 0.000000 16 H 5.307558 5.309846 1.073600 3.039408 1.819815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498919 -0.597623 0.792799 2 6 0 -0.540454 -1.080069 -0.245519 3 6 0 1.321338 0.559027 0.259277 4 1 0 1.148827 -1.427116 1.049991 5 1 0 -0.011459 -0.298512 1.700409 6 6 0 -1.583492 -0.036049 -0.611215 7 1 0 -1.043614 -1.966063 0.134877 8 1 0 -0.012654 -1.373025 -1.144610 9 6 0 2.423755 0.412736 -0.444897 10 1 0 0.947729 1.545854 0.461450 11 1 0 2.839085 -0.556243 -0.657107 12 1 0 2.961392 1.254915 -0.836973 13 6 0 -2.145889 0.819917 0.215923 14 1 0 -1.888976 -0.035058 -1.642433 15 1 0 -2.884168 1.521393 -0.124055 16 1 0 -1.901225 0.866217 1.260247 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7383143 2.0480238 1.8948013 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2687207691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.012981 -0.001392 0.003509 Ang= -1.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723388. 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. SCF Done: E(RHF) = -231.687275288 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.002035544 0.000420332 -0.000346982 2 6 0.000338569 0.001180125 0.001748713 3 6 0.000412501 -0.000310294 -0.000783491 4 1 0.000303538 -0.000774521 0.000621997 5 1 -0.000234734 -0.000253367 -0.000919359 6 6 0.000669746 0.000470236 -0.000529082 7 1 0.000054565 -0.000070435 0.000265759 8 1 -0.000226942 -0.000452689 -0.000464041 9 6 -0.000791534 -0.000051592 -0.001007797 10 1 0.001608599 -0.000028335 0.000959963 11 1 0.000290328 0.000026142 0.000213164 12 1 -0.000324587 0.000020828 -0.000235266 13 6 -0.000254243 -0.000019388 0.000518298 14 1 -0.000011114 -0.000108012 0.000312864 15 1 0.000522953 0.000241980 -0.000387335 16 1 -0.000322102 -0.000291011 0.000032597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002035544 RMS 0.000645347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697290 RMS 0.000496576 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 Update second derivatives using D2CorX and points 4 5 DE= -9.34D-04 DEPred=-7.41D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.4000D+00 1.1591D+00 Trust test= 1.26D+00 RLast= 3.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00327 0.01499 0.02069 0.02383 Eigenvalues --- 0.02681 0.02683 0.02745 0.03749 0.04148 Eigenvalues --- 0.04557 0.05418 0.05797 0.09173 0.10131 Eigenvalues --- 0.12759 0.13299 0.15654 0.15992 0.16000 Eigenvalues --- 0.16000 0.16039 0.16127 0.21390 0.21976 Eigenvalues --- 0.22559 0.27326 0.29283 0.31792 0.35476 Eigenvalues --- 0.35894 0.37116 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37288 0.38274 0.41782 Eigenvalues --- 0.54106 0.63515 RFO step: Lambda=-1.07562394D-03 EMin= 2.14141962D-03 Quartic linear search produced a step of 0.53618. Iteration 1 RMS(Cart)= 0.10988144 RMS(Int)= 0.01687078 Iteration 2 RMS(Cart)= 0.02572028 RMS(Int)= 0.00040931 Iteration 3 RMS(Cart)= 0.00059282 RMS(Int)= 0.00002512 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92215 0.00136 0.00021 0.00628 0.00648 2.92863 R2 2.86520 -0.00116 -0.00114 -0.00609 -0.00723 2.85797 R3 2.04980 -0.00012 -0.00078 -0.00067 -0.00144 2.04835 R4 2.04729 0.00004 0.00293 0.00183 0.00476 2.05205 R5 2.87315 0.00015 -0.00254 -0.00171 -0.00424 2.86891 R6 2.05525 -0.00017 -0.00048 -0.00113 -0.00161 2.05364 R7 2.04646 0.00026 0.00146 0.00137 0.00284 2.04930 R8 2.48740 0.00010 -0.00113 0.00079 -0.00034 2.48706 R9 2.03028 -0.00023 -0.00085 -0.00157 -0.00242 2.02786 R10 2.48779 -0.00001 -0.00239 0.00090 -0.00149 2.48630 R11 2.03243 0.00025 -0.00034 0.00026 -0.00008 2.03235 R12 2.03218 -0.00001 -0.00030 -0.00039 -0.00070 2.03149 R13 2.02830 0.00005 0.00007 0.00014 0.00021 2.02852 R14 2.02889 -0.00016 0.00021 -0.00037 -0.00016 2.02873 R15 2.02881 0.00005 0.00129 0.00057 0.00186 2.03067 A1 1.94585 0.00018 -0.00126 -0.00140 -0.00273 1.94311 A2 1.90006 0.00022 -0.00423 -0.00286 -0.00718 1.89289 A3 1.90924 -0.00021 0.00025 0.00210 0.00233 1.91157 A4 1.91964 -0.00065 -0.00066 -0.01026 -0.01100 1.90864 A5 1.91740 0.00041 0.00342 0.01106 0.01449 1.93189 A6 1.86999 0.00004 0.00260 0.00138 0.00403 1.87403 A7 1.99148 0.00170 -0.01249 0.00683 -0.00569 1.98579 A8 1.90739 -0.00035 0.00330 -0.00316 0.00009 1.90747 A9 1.89050 -0.00086 0.00245 -0.00554 -0.00308 1.88742 A10 1.90301 -0.00088 0.00135 -0.00563 -0.00431 1.89870 A11 1.89697 0.00013 0.00401 0.00759 0.01160 1.90857 A12 1.87076 0.00018 0.00232 -0.00039 0.00190 1.87266 A13 2.16248 -0.00009 -0.00221 -0.00304 -0.00528 2.15719 A14 2.03293 -0.00036 0.00156 -0.00119 0.00034 2.03327 A15 2.08748 0.00045 0.00051 0.00416 0.00463 2.09211 A16 2.19989 -0.00002 -0.00644 -0.00349 -0.00995 2.18994 A17 2.01098 0.00010 0.00333 0.00314 0.00646 2.01744 A18 2.07200 -0.00008 0.00332 0.00029 0.00359 2.07559 A19 2.12843 -0.00009 -0.00157 -0.00202 -0.00359 2.12483 A20 2.12673 0.00004 -0.00049 -0.00026 -0.00076 2.12597 A21 2.02802 0.00005 0.00207 0.00228 0.00434 2.03236 A22 2.11719 0.00006 0.00069 0.00085 0.00152 2.11871 A23 2.14343 -0.00017 -0.00452 -0.00415 -0.00868 2.13475 A24 2.02256 0.00012 0.00383 0.00332 0.00714 2.02970 D1 -1.09909 -0.00075 0.03502 -0.05944 -0.02440 -1.12349 D2 3.04871 -0.00053 0.03955 -0.05452 -0.01495 3.03376 D3 1.01607 -0.00008 0.03369 -0.04926 -0.01555 1.00052 D4 3.06325 -0.00020 0.03954 -0.04377 -0.00426 3.05900 D5 0.92787 0.00002 0.04407 -0.03886 0.00519 0.93306 D6 -1.10477 0.00046 0.03821 -0.03360 0.00459 -1.10018 D7 1.02514 -0.00026 0.03868 -0.04499 -0.00631 1.01882 D8 -1.11025 -0.00004 0.04320 -0.04007 0.00313 -1.10712 D9 3.14030 0.00041 0.03734 -0.03482 0.00253 -3.14036 D10 -1.52512 -0.00083 -0.06086 -0.17277 -0.23365 -1.75877 D11 1.58984 -0.00082 -0.06916 -0.17567 -0.24484 1.34500 D12 0.58432 -0.00087 -0.06749 -0.18424 -0.25169 0.33262 D13 -2.58391 -0.00086 -0.07579 -0.18713 -0.26288 -2.84680 D14 2.63857 -0.00097 -0.06267 -0.18205 -0.24474 2.39383 D15 -0.52965 -0.00096 -0.07097 -0.18494 -0.25594 -0.78559 D16 -0.67134 0.00012 0.01225 0.01417 0.02639 -0.64495 D17 2.49767 0.00020 0.00472 0.01692 0.02161 2.51928 D18 1.46644 0.00018 0.00879 0.01060 0.01940 1.48584 D19 -1.64773 0.00026 0.00127 0.01334 0.01463 -1.63311 D20 -2.78291 -0.00001 0.01447 0.01124 0.02573 -2.75718 D21 0.38610 0.00007 0.00695 0.01399 0.02095 0.40706 D22 -0.04356 0.00030 -0.01462 -0.00157 -0.01620 -0.05975 D23 3.10209 0.00034 -0.01359 0.00054 -0.01306 3.08903 D24 3.12545 0.00031 -0.00607 0.00149 -0.00458 3.12088 D25 -0.01208 0.00034 -0.00504 0.00360 -0.00144 -0.01352 D26 -3.13131 0.00063 -0.00955 0.00803 -0.00152 -3.13283 D27 0.01242 0.00039 -0.00872 -0.00335 -0.01208 0.00034 D28 -0.01800 0.00055 -0.00180 0.00523 0.00343 -0.01457 D29 3.12572 0.00031 -0.00097 -0.00615 -0.00712 3.11860 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.494232 0.001800 NO RMS Displacement 0.131756 0.001200 NO Predicted change in Energy=-9.230672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506548 1.080833 -0.317128 2 6 0 0.907564 1.182061 0.308824 3 6 0 -1.479419 0.410449 0.627003 4 1 0 -0.436569 0.502474 -1.231204 5 1 0 -0.855801 2.072958 -0.587098 6 6 0 0.969643 2.066799 1.540976 7 1 0 1.602046 1.566475 -0.433421 8 1 0 1.234403 0.181126 0.568285 9 6 0 -1.842973 -0.850226 0.523846 10 1 0 -1.851672 1.009540 1.435738 11 1 0 -1.503383 -1.472483 -0.284322 12 1 0 -2.499216 -1.310099 1.238090 13 6 0 0.290897 3.180141 1.716533 14 1 0 1.647614 1.744052 2.310933 15 1 0 0.391303 3.760705 2.613969 16 1 0 -0.385134 3.563790 0.974561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549766 0.000000 3 C 1.512375 2.528697 0.000000 4 H 1.083942 2.154117 2.132824 0.000000 5 H 1.085897 2.169293 2.151018 1.748441 0.000000 6 C 2.569790 1.518161 3.094631 3.479874 2.803745 7 H 2.166919 1.086741 3.457791 2.434030 2.514190 8 H 2.150428 1.084442 2.724126 2.476606 3.046784 9 C 2.494445 3.426642 1.316098 2.624494 3.279284 10 H 2.210653 2.985479 1.073096 3.061407 2.492887 11 H 2.741200 3.634706 2.092013 2.436213 3.616792 12 H 3.479366 4.322099 2.091338 3.692878 4.180573 13 C 3.029652 2.520763 3.462988 4.048241 2.801336 14 H 3.462221 2.207249 3.793738 4.293258 3.843676 15 H 4.071754 3.497088 4.321093 5.107523 3.827609 16 H 2.801478 2.790503 3.355863 3.773552 2.209726 6 7 8 9 10 6 C 0.000000 7 H 2.132722 0.000000 8 H 2.138220 1.748647 0.000000 9 C 4.177846 4.315664 3.245906 0.000000 10 H 3.014745 3.966371 3.310983 2.071317 0.000000 11 H 4.687652 4.347549 3.310111 1.075016 3.039795 12 H 4.850583 5.281001 4.075819 1.073444 2.416423 13 C 1.315692 2.990874 3.347053 4.713784 3.062835 14 H 1.075473 2.750470 2.377036 4.701931 3.681097 15 H 2.086890 3.945521 4.208209 5.533650 3.740063 16 H 2.096957 3.149693 3.772317 4.670329 2.981210 11 12 13 14 15 11 H 0.000000 12 H 1.826414 0.000000 13 C 5.373059 5.308096 0.000000 14 H 5.197136 5.260706 2.063090 0.000000 15 H 6.275044 5.996765 1.073559 2.395211 0.000000 16 H 5.310302 5.319171 1.074582 3.037992 1.824633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497459 -0.567146 0.751065 2 6 0 -0.578308 -1.083034 -0.238056 3 6 0 1.309843 0.554958 0.144276 4 1 0 1.155051 -1.391111 1.003224 5 1 0 0.019177 -0.241123 1.669830 6 6 0 -1.635955 -0.050721 -0.585224 7 1 0 -1.067184 -1.955875 0.186390 8 1 0 -0.077309 -1.403237 -1.144965 9 6 0 2.512609 0.390806 -0.364173 10 1 0 0.841864 1.519991 0.109013 11 1 0 3.017113 -0.557805 -0.328490 12 1 0 3.044708 1.198011 -0.830621 13 6 0 -2.140270 0.835217 0.246536 14 1 0 -2.000325 -0.081004 -1.596639 15 1 0 -2.893987 1.531989 -0.068025 16 1 0 -1.831380 0.899686 1.273744 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0889797 2.0026414 1.8377818 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0501315309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.012090 -0.001524 0.002983 Ang= 1.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723347. 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. SCF Done: E(RHF) = -231.688332178 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -0.000293101 0.000189278 -0.001394078 2 6 -0.001378050 0.000407326 0.001042464 3 6 0.001137241 -0.000289170 -0.001260866 4 1 0.000034763 -0.000050521 -0.000579069 5 1 -0.000219467 -0.001865481 0.000112143 6 6 0.000873724 -0.000606873 0.000450771 7 1 0.000269834 -0.000373305 -0.000500820 8 1 -0.000210574 0.000836063 -0.000012145 9 6 -0.001268529 0.000135797 -0.000492298 10 1 0.001289037 0.000411673 0.001186782 11 1 0.000491994 -0.000623181 0.000674853 12 1 -0.000615068 -0.000022299 -0.000601915 13 6 -0.000117110 0.001533283 0.000015965 14 1 0.000027567 -0.000221173 0.000286429 15 1 0.000244395 0.000463231 -0.000585749 16 1 -0.000266657 0.000075352 0.001657531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001865481 RMS 0.000756630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004939655 RMS 0.001072953 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.06D-03 DEPred=-9.23D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 2.4000D+00 1.8450D+00 Trust test= 1.14D+00 RLast= 6.15D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00323 0.01505 0.02067 0.02385 Eigenvalues --- 0.02682 0.02704 0.02749 0.03565 0.04278 Eigenvalues --- 0.04707 0.05451 0.05807 0.09149 0.10105 Eigenvalues --- 0.12813 0.13378 0.15854 0.15964 0.16000 Eigenvalues --- 0.16014 0.16047 0.16179 0.21498 0.22091 Eigenvalues --- 0.22802 0.27394 0.30435 0.31556 0.35502 Eigenvalues --- 0.36148 0.37154 0.37226 0.37229 0.37230 Eigenvalues --- 0.37230 0.37250 0.37355 0.39337 0.42569 Eigenvalues --- 0.54254 0.65610 RFO step: Lambda=-6.58053075D-04 EMin= 1.42295105D-03 Quartic linear search produced a step of 0.55849. Iteration 1 RMS(Cart)= 0.10009624 RMS(Int)= 0.01186911 Iteration 2 RMS(Cart)= 0.01935473 RMS(Int)= 0.00022300 Iteration 3 RMS(Cart)= 0.00033835 RMS(Int)= 0.00001355 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92863 0.00058 0.00362 0.00247 0.00609 2.93472 R2 2.85797 -0.00080 -0.00404 -0.00296 -0.00699 2.85098 R3 2.04835 0.00052 -0.00081 0.00085 0.00004 2.04840 R4 2.05205 -0.00166 0.00266 -0.00340 -0.00075 2.05130 R5 2.86891 0.00224 -0.00237 0.00314 0.00077 2.86968 R6 2.05364 0.00038 -0.00090 0.00125 0.00036 2.05400 R7 2.04930 -0.00084 0.00158 -0.00127 0.00032 2.04962 R8 2.48706 0.00091 -0.00019 0.00034 0.00015 2.48722 R9 2.02786 0.00068 -0.00135 0.00213 0.00078 2.02864 R10 2.48630 0.00197 -0.00083 0.00145 0.00061 2.48691 R11 2.03235 0.00029 -0.00004 0.00105 0.00101 2.03336 R12 2.03149 0.00001 -0.00039 -0.00014 -0.00053 2.03096 R13 2.02852 -0.00001 0.00012 0.00006 0.00018 2.02869 R14 2.02873 -0.00022 -0.00009 -0.00046 -0.00054 2.02819 R15 2.03067 -0.00095 0.00104 -0.00175 -0.00071 2.02995 A1 1.94311 0.00015 -0.00153 0.00304 0.00147 1.94459 A2 1.89289 0.00037 -0.00401 0.00399 -0.00006 1.89283 A3 1.91157 0.00015 0.00130 -0.00064 0.00064 1.91221 A4 1.90864 -0.00002 -0.00614 0.00382 -0.00235 1.90629 A5 1.93189 -0.00042 0.00809 -0.00836 -0.00027 1.93162 A6 1.87403 -0.00022 0.00225 -0.00175 0.00052 1.87455 A7 1.98579 0.00494 -0.00318 0.01651 0.01331 1.99911 A8 1.90747 -0.00157 0.00005 -0.00424 -0.00420 1.90327 A9 1.88742 -0.00125 -0.00172 -0.00125 -0.00302 1.88440 A10 1.89870 -0.00122 -0.00241 -0.00268 -0.00508 1.89361 A11 1.90857 -0.00163 0.00648 -0.00394 0.00251 1.91108 A12 1.87266 0.00052 0.00106 -0.00560 -0.00456 1.86811 A13 2.15719 0.00139 -0.00295 0.00789 0.00493 2.16212 A14 2.03327 -0.00131 0.00019 -0.00819 -0.00801 2.02526 A15 2.09211 -0.00007 0.00259 0.00058 0.00315 2.09526 A16 2.18994 0.00294 -0.00556 0.01080 0.00524 2.19518 A17 2.01744 -0.00151 0.00361 -0.00669 -0.00309 2.01435 A18 2.07559 -0.00144 0.00201 -0.00429 -0.00229 2.07330 A19 2.12483 0.00045 -0.00201 0.00261 0.00060 2.12543 A20 2.12597 0.00007 -0.00042 0.00022 -0.00020 2.12577 A21 2.03236 -0.00052 0.00242 -0.00281 -0.00039 2.03198 A22 2.11871 -0.00027 0.00085 -0.00171 -0.00088 2.11783 A23 2.13475 0.00125 -0.00485 0.00626 0.00139 2.13614 A24 2.02970 -0.00098 0.00399 -0.00446 -0.00049 2.02921 D1 -1.12349 0.00023 -0.01362 0.01129 -0.00233 -1.12582 D2 3.03376 -0.00042 -0.00835 0.00655 -0.00179 3.03197 D3 1.00052 0.00050 -0.00869 0.01620 0.00752 1.00804 D4 3.05900 -0.00007 -0.00238 0.00210 -0.00029 3.05871 D5 0.93306 -0.00072 0.00290 -0.00264 0.00026 0.93331 D6 -1.10018 0.00020 0.00256 0.00701 0.00956 -1.09062 D7 1.01882 -0.00010 -0.00353 0.00229 -0.00124 1.01759 D8 -1.10712 -0.00075 0.00175 -0.00245 -0.00069 -1.10781 D9 -3.14036 0.00017 0.00141 0.00721 0.00861 -3.13174 D10 -1.75877 -0.00085 -0.13049 -0.10447 -0.23497 -1.99373 D11 1.34500 -0.00065 -0.13674 -0.09593 -0.23267 1.11233 D12 0.33262 -0.00031 -0.14057 -0.09510 -0.23565 0.09697 D13 -2.84680 -0.00012 -0.14682 -0.08656 -0.23336 -3.08015 D14 2.39383 -0.00084 -0.13669 -0.09991 -0.23662 2.15721 D15 -0.78559 -0.00065 -0.14294 -0.09137 -0.23432 -1.01991 D16 -0.64495 -0.00008 0.01474 0.00386 0.01861 -0.62635 D17 2.51928 0.00023 0.01207 0.01305 0.02513 2.54441 D18 1.48584 0.00035 0.01084 0.00763 0.01847 1.50431 D19 -1.63311 0.00066 0.00817 0.01682 0.02499 -1.60811 D20 -2.75718 -0.00063 0.01437 -0.00281 0.01155 -2.74563 D21 0.40706 -0.00031 0.01170 0.00638 0.01807 0.42513 D22 -0.05975 0.00089 -0.00905 0.02598 0.01693 -0.04283 D23 3.08903 0.00078 -0.00729 0.02168 0.01438 3.10342 D24 3.12088 0.00072 -0.00256 0.01733 0.01477 3.13565 D25 -0.01352 0.00061 -0.00080 0.01303 0.01223 -0.00130 D26 -3.13283 0.00074 -0.00085 0.01729 0.01644 -3.11639 D27 0.00034 0.00089 -0.00674 0.02951 0.02277 0.02311 D28 -0.01457 0.00041 0.00192 0.00780 0.00971 -0.00486 D29 3.11860 0.00057 -0.00398 0.02002 0.01604 3.13464 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.458167 0.001800 NO RMS Displacement 0.116478 0.001200 NO Predicted change in Energy=-6.787257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472335 1.028983 -0.292532 2 6 0 0.938712 1.200034 0.333139 3 6 0 -1.421091 0.351450 0.665021 4 1 0 -0.379420 0.426657 -1.188942 5 1 0 -0.857334 1.998875 -0.591531 6 6 0 0.986060 2.120084 1.540333 7 1 0 1.617239 1.587421 -0.422473 8 1 0 1.302171 0.217105 0.612648 9 6 0 -1.941123 -0.840535 0.462373 10 1 0 -1.639153 0.886320 1.569890 11 1 0 -1.745835 -1.398063 -0.435451 12 1 0 -2.586356 -1.306157 1.183033 13 6 0 0.266044 3.209074 1.706391 14 1 0 1.697709 1.848457 2.300311 15 1 0 0.373626 3.821457 2.581218 16 1 0 -0.456160 3.537433 0.982157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552989 0.000000 3 C 1.508674 2.529607 0.000000 4 H 1.083965 2.156922 2.127889 0.000000 5 H 1.085503 2.172312 2.147267 1.748477 0.000000 6 C 2.583953 1.518569 3.112654 3.490153 2.820928 7 H 2.166808 1.086930 3.455678 2.433412 2.514236 8 H 2.151132 1.084610 2.727076 2.473335 3.047657 9 C 2.494457 3.531865 1.316179 2.602217 3.216763 10 H 2.202370 2.876345 1.073511 3.067470 2.553578 11 H 2.744591 3.814136 2.092197 2.400926 3.514681 12 H 3.478399 4.407882 2.091373 3.674165 4.130598 13 C 3.048556 2.524786 3.478058 4.067114 2.829665 14 H 3.479003 2.205968 3.826502 4.302425 3.861815 15 H 4.095364 3.499291 4.351295 5.128923 3.860492 16 H 2.813791 2.798272 3.343973 3.794270 2.237095 6 7 8 9 10 6 C 0.000000 7 H 2.129489 0.000000 8 H 2.140527 1.745998 0.000000 9 C 4.300658 4.397711 3.414694 0.000000 10 H 2.900826 3.881384 3.164735 2.073598 0.000000 11 H 4.872815 4.497060 3.605221 1.074738 3.041575 12 H 4.962757 5.349828 4.215010 1.073538 2.419465 13 C 1.316016 2.997924 3.349882 4.776871 3.007256 14 H 1.076008 2.736451 2.380328 4.883625 3.548785 15 H 2.086429 3.944572 4.210560 5.619763 3.699877 16 H 2.097722 3.174038 3.775294 4.652085 2.961976 11 12 13 14 15 11 H 0.000000 12 H 1.826038 0.000000 13 C 5.464508 5.366321 0.000000 14 H 5.466468 5.436278 2.062446 0.000000 15 H 6.390289 6.083490 1.073270 2.392663 0.000000 16 H 5.294524 5.295135 1.074203 3.037980 1.823790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513815 -0.581305 0.694731 2 6 0 -0.621735 -1.083240 -0.238201 3 6 0 1.314266 0.520092 0.044885 4 1 0 1.169334 -1.415555 0.916767 5 1 0 0.089102 -0.243001 1.634671 6 6 0 -1.688424 -0.047453 -0.547025 7 1 0 -1.100509 -1.945791 0.218085 8 1 0 -0.168974 -1.423482 -1.163199 9 6 0 2.580887 0.404776 -0.293788 10 1 0 0.781027 1.426907 -0.169050 11 1 0 3.142695 -0.488080 -0.088261 12 1 0 3.109303 1.198949 -0.786280 13 6 0 -2.138081 0.866018 0.286808 14 1 0 -2.115385 -0.104147 -1.533069 15 1 0 -2.912917 1.550942 -0.000275 16 1 0 -1.758040 0.969926 1.286150 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3066698 1.9555684 1.7789287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4030055138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000877 -0.004026 0.003371 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723131. 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. SCF Done: E(RHF) = -231.689003364 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.002012884 0.000757367 -0.000059399 2 6 -0.002129373 -0.000581343 -0.000480678 3 6 0.000639984 -0.000925808 -0.000468548 4 1 0.000089217 0.000441402 -0.000791837 5 1 -0.000235825 -0.000763245 0.000409611 6 6 0.000714303 -0.000766655 0.000275604 7 1 0.000219670 -0.000368022 -0.000427332 8 1 -0.000090441 0.000874517 0.000551999 9 6 -0.000876606 0.000185780 0.000165419 10 1 0.000228395 0.000326982 0.000544450 11 1 0.000241357 -0.000625146 0.000359189 12 1 -0.000441254 0.000094312 -0.000421524 13 6 -0.000699345 0.000619419 -0.000194150 14 1 0.000263774 0.000019613 -0.000225149 15 1 -0.000075068 0.000317513 -0.000198697 16 1 0.000138327 0.000393312 0.000961042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129373 RMS 0.000645362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002181577 RMS 0.000636080 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 Update second derivatives using D2CorX and points 6 7 DE= -6.71D-04 DEPred=-6.79D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 3.1030D+00 1.7373D+00 Trust test= 9.89D-01 RLast= 5.79D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00348 0.01515 0.02067 0.02378 Eigenvalues --- 0.02681 0.02704 0.02742 0.03290 0.04247 Eigenvalues --- 0.04611 0.05453 0.05767 0.09148 0.10205 Eigenvalues --- 0.12826 0.13507 0.15749 0.15969 0.16000 Eigenvalues --- 0.16016 0.16042 0.16152 0.21490 0.21864 Eigenvalues --- 0.22655 0.27701 0.28386 0.31640 0.35490 Eigenvalues --- 0.35896 0.37131 0.37224 0.37229 0.37230 Eigenvalues --- 0.37232 0.37254 0.37311 0.38313 0.41832 Eigenvalues --- 0.54065 0.63504 RFO step: Lambda=-2.30754390D-04 EMin= 1.82863894D-03 Quartic linear search produced a step of 0.28225. Iteration 1 RMS(Cart)= 0.05686913 RMS(Int)= 0.00123726 Iteration 2 RMS(Cart)= 0.00215655 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00002009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93472 -0.00134 0.00172 -0.00651 -0.00479 2.92994 R2 2.85098 0.00067 -0.00197 0.00318 0.00121 2.85219 R3 2.04840 0.00042 0.00001 0.00077 0.00078 2.04918 R4 2.05130 -0.00071 -0.00021 -0.00057 -0.00078 2.05052 R5 2.86968 0.00086 0.00022 0.00066 0.00088 2.87056 R6 2.05400 0.00030 0.00010 0.00085 0.00095 2.05495 R7 2.04962 -0.00068 0.00009 -0.00112 -0.00103 2.04859 R8 2.48722 0.00072 0.00004 0.00058 0.00062 2.48784 R9 2.02864 0.00058 0.00022 0.00149 0.00171 2.03035 R10 2.48691 0.00152 0.00017 0.00168 0.00185 2.48876 R11 2.03336 0.00001 0.00028 -0.00005 0.00024 2.03360 R12 2.03096 0.00007 -0.00015 0.00018 0.00003 2.03099 R13 2.02869 -0.00006 0.00005 -0.00013 -0.00008 2.02862 R14 2.02819 0.00001 -0.00015 0.00028 0.00013 2.02832 R15 2.02995 -0.00062 -0.00020 -0.00099 -0.00119 2.02876 A1 1.94459 0.00058 0.00042 0.00472 0.00512 1.94971 A2 1.89283 -0.00009 -0.00002 0.00037 0.00033 1.89315 A3 1.91221 0.00001 0.00018 -0.00168 -0.00149 1.91071 A4 1.90629 0.00016 -0.00066 0.00570 0.00502 1.91131 A5 1.93162 -0.00057 -0.00008 -0.00655 -0.00661 1.92501 A6 1.87455 -0.00011 0.00015 -0.00266 -0.00251 1.87204 A7 1.99911 0.00218 0.00376 0.00299 0.00674 2.00585 A8 1.90327 -0.00092 -0.00119 -0.00247 -0.00365 1.89962 A9 1.88440 -0.00005 -0.00085 0.00524 0.00438 1.88877 A10 1.89361 -0.00037 -0.00143 0.00014 -0.00128 1.89233 A11 1.91108 -0.00119 0.00071 -0.00539 -0.00471 1.90637 A12 1.86811 0.00024 -0.00129 -0.00075 -0.00204 1.86607 A13 2.16212 0.00145 0.00139 0.00717 0.00848 2.17060 A14 2.02526 -0.00093 -0.00226 -0.00404 -0.00639 2.01887 A15 2.09526 -0.00051 0.00089 -0.00241 -0.00160 2.09366 A16 2.19518 0.00153 0.00148 0.00389 0.00536 2.20055 A17 2.01435 -0.00095 -0.00087 -0.00377 -0.00464 2.00970 A18 2.07330 -0.00058 -0.00065 -0.00021 -0.00086 2.07244 A19 2.12543 0.00046 0.00017 0.00266 0.00283 2.12827 A20 2.12577 -0.00001 -0.00006 -0.00025 -0.00030 2.12546 A21 2.03198 -0.00045 -0.00011 -0.00242 -0.00253 2.02945 A22 2.11783 -0.00013 -0.00025 -0.00043 -0.00068 2.11715 A23 2.13614 0.00091 0.00039 0.00410 0.00450 2.14064 A24 2.02921 -0.00078 -0.00014 -0.00368 -0.00382 2.02539 D1 -1.12582 0.00025 -0.00066 -0.04411 -0.04477 -1.17059 D2 3.03197 -0.00009 -0.00050 -0.04449 -0.04499 2.98698 D3 1.00804 0.00014 0.00212 -0.04514 -0.04301 0.96503 D4 3.05871 -0.00025 -0.00008 -0.05430 -0.05440 3.00431 D5 0.93331 -0.00059 0.00007 -0.05469 -0.05462 0.87870 D6 -1.09062 -0.00036 0.00270 -0.05534 -0.05264 -1.14326 D7 1.01759 -0.00007 -0.00035 -0.05039 -0.05075 0.96683 D8 -1.10781 -0.00041 -0.00019 -0.05078 -0.05097 -1.15878 D9 -3.13174 -0.00017 0.00243 -0.05143 -0.04899 3.10245 D10 -1.99373 -0.00039 -0.06632 -0.02705 -0.09337 -2.08711 D11 1.11233 -0.00004 -0.06567 -0.00358 -0.06928 1.04305 D12 0.09697 -0.00004 -0.06651 -0.01992 -0.08641 0.01056 D13 -3.08015 0.00031 -0.06587 0.00355 -0.06232 3.14072 D14 2.15721 -0.00042 -0.06679 -0.02358 -0.09036 2.06685 D15 -1.01991 -0.00007 -0.06614 -0.00012 -0.06627 -1.08618 D16 -0.62635 0.00022 0.00525 0.01032 0.01558 -0.61077 D17 2.54441 0.00039 0.00709 0.01382 0.02091 2.56533 D18 1.50431 0.00025 0.00521 0.00927 0.01448 1.51879 D19 -1.60811 0.00042 0.00705 0.01277 0.01981 -1.58830 D20 -2.74563 -0.00033 0.00326 0.00549 0.00875 -2.73688 D21 0.42513 -0.00016 0.00510 0.00899 0.01409 0.43922 D22 -0.04283 0.00071 0.00478 0.02615 0.03095 -0.01188 D23 3.10342 0.00067 0.00406 0.02572 0.02980 3.13321 D24 3.13565 0.00035 0.00417 0.00181 0.00597 -3.14157 D25 -0.00130 0.00032 0.00345 0.00138 0.00482 0.00352 D26 -3.11639 0.00027 0.00464 0.00294 0.00758 -3.10881 D27 0.02311 0.00021 0.00643 0.00000 0.00643 0.02954 D28 -0.00486 0.00009 0.00274 -0.00072 0.00202 -0.00283 D29 3.13464 0.00002 0.00453 -0.00365 0.00087 3.13551 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.178066 0.001800 NO RMS Displacement 0.056191 0.001200 NO Predicted change in Energy=-1.618215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463589 1.010480 -0.267250 2 6 0 0.944272 1.201774 0.353432 3 6 0 -1.399733 0.300653 0.680273 4 1 0 -0.361667 0.430576 -1.177855 5 1 0 -0.870886 1.977106 -0.545027 6 6 0 0.998471 2.152941 1.536568 7 1 0 1.619708 1.570300 -0.414998 8 1 0 1.314685 0.229979 0.659382 9 6 0 -1.982214 -0.852060 0.425001 10 1 0 -1.571531 0.792092 1.620136 11 1 0 -1.832864 -1.371144 -0.504161 12 1 0 -2.635997 -1.324296 1.133490 13 6 0 0.271578 3.240162 1.691648 14 1 0 1.728646 1.907112 2.287884 15 1 0 0.394082 3.875447 2.548073 16 1 0 -0.470206 3.547472 0.978990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550455 0.000000 3 C 1.509312 2.532430 0.000000 4 H 1.084379 2.155240 2.132393 0.000000 5 H 1.085088 2.168678 2.142787 1.746863 0.000000 6 C 2.587778 1.519035 3.148903 3.490645 2.803292 7 H 2.162256 1.087432 3.453787 2.409723 2.526946 8 H 2.151764 1.084065 2.715418 2.495162 3.046272 9 C 2.500897 3.575985 1.316508 2.615430 3.190640 10 H 2.199422 2.846339 1.074415 3.069726 2.565754 11 H 2.757386 3.881734 2.094133 2.421669 3.483942 12 H 3.483189 4.450600 2.091462 3.687067 4.102717 13 C 3.057652 2.529499 3.529429 4.065565 2.811272 14 H 3.484043 2.203373 3.866766 4.308238 3.845497 15 H 4.107271 3.502526 4.414249 5.130383 3.843320 16 H 2.826568 2.809692 3.390440 3.791939 2.224685 6 7 8 9 10 6 C 0.000000 7 H 2.129322 0.000000 8 H 2.137107 1.744646 0.000000 9 C 4.376081 4.421228 3.477827 0.000000 10 H 2.909262 3.864115 3.093422 2.073702 0.000000 11 H 4.959860 4.536551 3.718131 1.074754 3.043111 12 H 5.046088 5.374711 4.271818 1.073497 2.418472 13 C 1.316994 3.007299 3.348858 4.840480 3.065162 14 H 1.076134 2.725964 2.374059 4.985363 3.546876 15 H 2.086973 3.949133 4.207624 5.701187 3.772503 16 H 2.100623 3.196897 3.780706 4.684971 3.035804 11 12 13 14 15 11 H 0.000000 12 H 1.824587 0.000000 13 C 5.523984 5.440571 0.000000 14 H 5.588098 5.552003 2.062903 0.000000 15 H 6.465457 6.182212 1.073340 2.392300 0.000000 16 H 5.315013 5.333727 1.073575 3.039561 1.821148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513663 -0.559529 0.678599 2 6 0 -0.633822 -1.076579 -0.226856 3 6 0 1.336435 0.500000 -0.013113 4 1 0 1.149299 -1.398214 0.940231 5 1 0 0.098173 -0.170030 1.602220 6 6 0 -1.719399 -0.057919 -0.529050 7 1 0 -1.094724 -1.939192 0.248514 8 1 0 -0.200632 -1.423534 -1.158073 9 6 0 2.624942 0.395455 -0.262143 10 1 0 0.800771 1.380108 -0.317811 11 1 0 3.191771 -0.470265 0.028255 12 1 0 3.168598 1.172961 -0.764456 13 6 0 -2.159962 0.872786 0.292026 14 1 0 -2.173479 -0.148086 -1.500515 15 1 0 -2.954378 1.536370 0.008095 16 1 0 -1.756541 1.014595 1.276761 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5040305 1.9091460 1.7404339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8229656766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.009320 -0.000508 0.001335 Ang= 1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723145. 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. SCF Done: E(RHF) = -231.689154494 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.001786488 -0.000191301 0.000060402 2 6 -0.001011698 -0.000056063 -0.000390617 3 6 -0.000533709 0.000216400 -0.000562389 4 1 -0.000396553 0.000070046 -0.000278759 5 1 -0.000311019 -0.000386373 0.000190350 6 6 -0.000088720 0.000083442 0.000076624 7 1 0.000276961 -0.000229171 0.000081954 8 1 -0.000072862 0.000192538 0.000191293 9 6 0.000076356 0.000249970 0.000102089 10 1 0.000121695 0.000214462 0.000302072 11 1 -0.000005467 -0.000085859 -0.000008487 12 1 0.000100960 -0.000050307 0.000030849 13 6 -0.000112704 -0.000403126 0.000023347 14 1 0.000191503 0.000214168 -0.000156840 15 1 -0.000056854 0.000034651 0.000004609 16 1 0.000035621 0.000126524 0.000333503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786488 RMS 0.000367552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700580 RMS 0.000236275 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.51D-04 DEPred=-1.62D-04 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 3.1030D+00 7.5668D-01 Trust test= 9.34D-01 RLast= 2.52D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00399 0.01553 0.01939 0.02396 Eigenvalues --- 0.02679 0.02702 0.02849 0.03289 0.04156 Eigenvalues --- 0.04545 0.05433 0.05747 0.09203 0.10182 Eigenvalues --- 0.12787 0.13296 0.15468 0.15975 0.15998 Eigenvalues --- 0.16004 0.16045 0.16131 0.21220 0.21883 Eigenvalues --- 0.22535 0.26486 0.28361 0.31711 0.35485 Eigenvalues --- 0.35779 0.37081 0.37196 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37281 0.37980 0.41759 Eigenvalues --- 0.54096 0.63284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.33210148D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99461 0.00539 Iteration 1 RMS(Cart)= 0.01900427 RMS(Int)= 0.00009935 Iteration 2 RMS(Cart)= 0.00016663 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92994 -0.00070 0.00003 -0.00335 -0.00333 2.92661 R2 2.85219 -0.00019 -0.00001 -0.00024 -0.00025 2.85194 R3 2.04918 0.00016 0.00000 0.00054 0.00053 2.04971 R4 2.05052 -0.00028 0.00000 -0.00093 -0.00092 2.04959 R5 2.87056 0.00025 0.00000 0.00109 0.00108 2.87164 R6 2.05495 0.00004 -0.00001 0.00033 0.00032 2.05527 R7 2.04859 -0.00014 0.00001 -0.00046 -0.00046 2.04813 R8 2.48784 -0.00020 0.00000 -0.00038 -0.00039 2.48746 R9 2.03035 0.00034 -0.00001 0.00124 0.00123 2.03158 R10 2.48876 -0.00008 -0.00001 0.00011 0.00010 2.48886 R11 2.03360 -0.00003 0.00000 0.00008 0.00007 2.03367 R12 2.03099 0.00005 0.00000 0.00020 0.00020 2.03119 R13 2.02862 -0.00002 0.00000 -0.00004 -0.00004 2.02857 R14 2.02832 0.00002 0.00000 0.00008 0.00008 2.02840 R15 2.02876 -0.00021 0.00001 -0.00072 -0.00072 2.02804 A1 1.94971 -0.00022 -0.00003 0.00063 0.00059 1.95030 A2 1.89315 0.00038 0.00000 0.00584 0.00583 1.89898 A3 1.91071 0.00031 0.00001 0.00041 0.00041 1.91112 A4 1.91131 0.00011 -0.00003 0.00275 0.00271 1.91402 A5 1.92501 -0.00041 0.00004 -0.00774 -0.00770 1.91730 A6 1.87204 -0.00015 0.00001 -0.00176 -0.00175 1.87029 A7 2.00585 0.00025 -0.00004 0.00270 0.00266 2.00851 A8 1.89962 -0.00007 0.00002 -0.00001 0.00000 1.89963 A9 1.88877 0.00017 -0.00002 0.00186 0.00184 1.89062 A10 1.89233 0.00008 0.00001 0.00102 0.00102 1.89335 A11 1.90637 -0.00040 0.00003 -0.00419 -0.00416 1.90221 A12 1.86607 -0.00004 0.00001 -0.00170 -0.00169 1.86438 A13 2.17060 0.00024 -0.00005 0.00292 0.00287 2.17347 A14 2.01887 -0.00027 0.00003 -0.00300 -0.00296 2.01590 A15 2.09366 0.00003 0.00001 0.00005 0.00006 2.09372 A16 2.20055 0.00064 -0.00003 0.00398 0.00396 2.20450 A17 2.00970 -0.00028 0.00003 -0.00224 -0.00222 2.00749 A18 2.07244 -0.00035 0.00000 -0.00172 -0.00171 2.07073 A19 2.12827 0.00008 -0.00002 0.00114 0.00113 2.12939 A20 2.12546 -0.00004 0.00000 -0.00018 -0.00018 2.12528 A21 2.02945 -0.00005 0.00001 -0.00095 -0.00094 2.02851 A22 2.11715 -0.00011 0.00000 -0.00068 -0.00067 2.11648 A23 2.14064 0.00034 -0.00002 0.00301 0.00299 2.14362 A24 2.02539 -0.00023 0.00002 -0.00233 -0.00231 2.02308 D1 -1.17059 0.00047 0.00024 0.01905 0.01929 -1.15130 D2 2.98698 0.00024 0.00024 0.01587 0.01611 3.00309 D3 0.96503 0.00024 0.00023 0.01688 0.01711 0.98214 D4 3.00431 0.00022 0.00029 0.01136 0.01164 3.01595 D5 0.87870 -0.00001 0.00029 0.00818 0.00847 0.88716 D6 -1.14326 -0.00001 0.00028 0.00918 0.00947 -1.13379 D7 0.96683 0.00001 0.00027 0.00994 0.01021 0.97704 D8 -1.15878 -0.00021 0.00027 0.00676 0.00703 -1.15175 D9 3.10245 -0.00022 0.00026 0.00777 0.00803 3.11048 D10 -2.08711 -0.00007 0.00050 -0.01436 -0.01386 -2.10096 D11 1.04305 -0.00020 0.00037 -0.01735 -0.01698 1.02607 D12 0.01056 0.00034 0.00047 -0.00480 -0.00434 0.00623 D13 3.14072 0.00021 0.00034 -0.00779 -0.00746 3.13326 D14 2.06685 -0.00002 0.00049 -0.00990 -0.00941 2.05744 D15 -1.08618 -0.00015 0.00036 -0.01289 -0.01253 -1.09871 D16 -0.61077 0.00026 -0.00008 0.01485 0.01477 -0.59600 D17 2.56533 0.00021 -0.00011 0.01396 0.01384 2.57917 D18 1.51879 0.00039 -0.00008 0.01746 0.01738 1.53617 D19 -1.58830 0.00035 -0.00011 0.01656 0.01645 -1.57184 D20 -2.73688 0.00017 -0.00005 0.01373 0.01368 -2.72319 D21 0.43922 0.00013 -0.00008 0.01283 0.01276 0.45198 D22 -0.01188 -0.00004 -0.00017 0.00382 0.00365 -0.00823 D23 3.13321 -0.00017 -0.00016 -0.00085 -0.00102 3.13220 D24 -3.14157 0.00010 -0.00003 0.00695 0.00691 -3.13466 D25 0.00352 -0.00003 -0.00003 0.00228 0.00225 0.00577 D26 -3.10881 -0.00005 -0.00004 0.00152 0.00147 -3.10733 D27 0.02954 0.00004 -0.00003 0.00290 0.00286 0.03240 D28 -0.00283 0.00001 -0.00001 0.00244 0.00243 -0.00041 D29 3.13551 0.00009 0.00000 0.00382 0.00381 3.13932 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.055104 0.001800 NO RMS Displacement 0.019002 0.001200 NO Predicted change in Energy=-3.161081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452034 1.003283 -0.277449 2 6 0 0.950799 1.203324 0.347451 3 6 0 -1.394451 0.308708 0.674938 4 1 0 -0.350555 0.416039 -1.183726 5 1 0 -0.861306 1.965935 -0.564069 6 6 0 0.998270 2.152208 1.533441 7 1 0 1.626905 1.575302 -0.418965 8 1 0 1.327948 0.234981 0.655255 9 6 0 -1.989435 -0.839818 0.430930 10 1 0 -1.557132 0.809148 1.612414 11 1 0 -1.845321 -1.371247 -0.492182 12 1 0 -2.646203 -1.299075 1.145134 13 6 0 0.256463 3.227313 1.702208 14 1 0 1.738703 1.914353 2.277303 15 1 0 0.379468 3.859882 2.560622 16 1 0 -0.499365 3.528259 1.002279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548695 0.000000 3 C 1.509181 2.531360 0.000000 4 H 1.084662 2.158203 2.134448 0.000000 5 H 1.084599 2.167065 2.136769 1.745572 0.000000 6 C 2.588963 1.519607 3.140165 3.495226 2.809318 7 H 2.160837 1.087603 3.453908 2.416422 2.522865 8 H 2.151408 1.083823 2.723468 2.496398 3.045618 9 C 2.502484 3.581393 1.316305 2.621110 3.183544 10 H 2.197843 2.836411 1.075066 3.070629 2.561135 11 H 2.761476 3.892516 2.094684 2.430421 3.479976 12 H 3.484103 4.453843 2.091156 3.692587 4.094817 13 C 3.060608 2.532588 3.507001 4.074352 2.824269 14 H 3.486565 2.202428 3.868117 4.311457 3.851767 15 H 4.111715 3.504547 4.394705 5.139370 3.858788 16 H 2.831157 2.817286 3.357654 3.806137 2.241719 6 7 8 9 10 6 C 0.000000 7 H 2.130702 0.000000 8 H 2.134398 1.743498 0.000000 9 C 4.369683 4.430919 3.494359 0.000000 10 H 2.887928 3.853776 3.093462 2.074097 0.000000 11 H 4.960231 4.554543 3.737140 1.074859 3.044092 12 H 5.034314 5.382184 4.288028 1.073475 2.418477 13 C 1.317046 3.017719 3.346377 4.816821 3.024023 14 H 1.076173 2.719801 2.370664 4.989345 3.539221 15 H 2.086665 3.956431 4.203563 5.677541 3.735839 16 H 2.102038 3.217919 3.782219 4.650468 2.980722 11 12 13 14 15 11 H 0.000000 12 H 1.824123 0.000000 13 C 5.511769 5.405922 0.000000 14 H 5.595574 5.552957 2.061949 0.000000 15 H 6.452442 6.145984 1.073381 2.390162 0.000000 16 H 5.296241 5.285118 1.073195 3.039627 1.819548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516791 -0.579171 0.671956 2 6 0 -0.639031 -1.082386 -0.227658 3 6 0 1.329044 0.494638 -0.009811 4 1 0 1.157095 -1.418591 0.920704 5 1 0 0.111420 -0.198906 1.603314 6 6 0 -1.719761 -0.055555 -0.522362 7 1 0 -1.102733 -1.944743 0.245841 8 1 0 -0.216386 -1.428138 -1.163872 9 6 0 2.617644 0.407288 -0.263856 10 1 0 0.781682 1.371326 -0.305751 11 1 0 3.195337 -0.456252 0.011627 12 1 0 3.150686 1.196121 -0.759796 13 6 0 -2.142611 0.887744 0.293723 14 1 0 -2.187138 -0.150744 -1.487061 15 1 0 -2.936150 1.553443 0.012139 16 1 0 -1.726272 1.041132 1.270903 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4208137 1.9232861 1.7445046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9066104729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002379 -0.001197 0.000650 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723173. 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. SCF Done: E(RHF) = -231.689187716 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 0.000245587 0.000171810 0.000235508 2 6 -0.000314397 -0.000074725 -0.000144669 3 6 -0.000117155 -0.000107310 0.000251250 4 1 -0.000003739 -0.000026166 0.000161931 5 1 -0.000020373 0.000383021 -0.000190282 6 6 -0.000068128 0.000231405 -0.000250454 7 1 0.000254036 -0.000041731 0.000269850 8 1 -0.000186117 -0.000218052 0.000097143 9 6 0.000243422 -0.000181232 0.000024781 10 1 -0.000146665 -0.000067198 -0.000234984 11 1 -0.000102633 0.000141078 -0.000083523 12 1 0.000009888 0.000013068 0.000044226 13 6 -0.000074716 -0.000380062 0.000170688 14 1 0.000318997 0.000244157 -0.000270748 15 1 -0.000018784 -0.000069324 0.000103510 16 1 -0.000019222 -0.000018739 -0.000184228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383021 RMS 0.000182510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397929 RMS 0.000148236 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -3.32D-05 DEPred=-3.16D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 3.1030D+00 1.8686D-01 Trust test= 1.05D+00 RLast= 6.23D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00425 0.01069 0.01609 0.02391 Eigenvalues --- 0.02700 0.02721 0.02834 0.03436 0.04344 Eigenvalues --- 0.05317 0.05429 0.05767 0.09460 0.10125 Eigenvalues --- 0.12918 0.13898 0.15835 0.15972 0.15992 Eigenvalues --- 0.16010 0.16085 0.16324 0.21724 0.22318 Eigenvalues --- 0.22469 0.26287 0.28457 0.31781 0.35513 Eigenvalues --- 0.36201 0.37153 0.37228 0.37229 0.37230 Eigenvalues --- 0.37240 0.37279 0.37450 0.39160 0.42461 Eigenvalues --- 0.54107 0.64513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-5.05822719D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05106 0.02287 -0.07393 Iteration 1 RMS(Cart)= 0.01005286 RMS(Int)= 0.00006345 Iteration 2 RMS(Cart)= 0.00009059 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92661 -0.00022 -0.00052 -0.00222 -0.00274 2.92386 R2 2.85194 0.00016 0.00008 0.00031 0.00039 2.85233 R3 2.04971 -0.00012 0.00009 -0.00003 0.00006 2.04977 R4 2.04959 0.00040 -0.00011 0.00056 0.00045 2.05005 R5 2.87164 -0.00033 0.00012 -0.00005 0.00007 2.87171 R6 2.05527 -0.00005 0.00009 0.00003 0.00012 2.05539 R7 2.04813 0.00016 -0.00010 0.00011 0.00001 2.04813 R8 2.48746 -0.00004 0.00003 -0.00010 -0.00007 2.48738 R9 2.03158 -0.00021 0.00019 -0.00002 0.00017 2.03175 R10 2.48886 -0.00031 0.00014 -0.00021 -0.00007 2.48879 R11 2.03367 -0.00002 0.00002 -0.00007 -0.00005 2.03362 R12 2.03119 -0.00001 0.00001 0.00003 0.00004 2.03123 R13 2.02857 0.00002 -0.00001 0.00002 0.00001 2.02858 R14 2.02840 0.00004 0.00001 0.00014 0.00015 2.02855 R15 2.02804 0.00013 -0.00012 -0.00008 -0.00021 2.02784 A1 1.95030 0.00021 0.00041 0.00091 0.00132 1.95161 A2 1.89898 -0.00011 0.00032 0.00074 0.00106 1.90004 A3 1.91112 -0.00009 -0.00009 0.00083 0.00074 1.91186 A4 1.91402 -0.00018 0.00051 -0.00097 -0.00047 1.91356 A5 1.91730 0.00012 -0.00088 -0.00072 -0.00160 1.91571 A6 1.87029 0.00004 -0.00027 -0.00086 -0.00113 1.86916 A7 2.00851 -0.00012 0.00063 0.00123 0.00186 2.01037 A8 1.89963 0.00018 -0.00027 0.00084 0.00057 1.90020 A9 1.89062 0.00001 0.00042 0.00076 0.00118 1.89180 A10 1.89335 -0.00016 -0.00004 -0.00113 -0.00117 1.89218 A11 1.90221 0.00011 -0.00056 -0.00134 -0.00190 1.90030 A12 1.86438 -0.00002 -0.00024 -0.00048 -0.00072 1.86366 A13 2.17347 -0.00022 0.00077 0.00018 0.00095 2.17442 A14 2.01590 0.00018 -0.00062 -0.00027 -0.00090 2.01500 A15 2.09372 0.00004 -0.00012 0.00008 -0.00004 2.09368 A16 2.20450 -0.00013 0.00060 0.00158 0.00218 2.20668 A17 2.00749 0.00002 -0.00046 -0.00106 -0.00152 2.00597 A18 2.07073 0.00011 -0.00015 -0.00051 -0.00066 2.07006 A19 2.12939 -0.00006 0.00027 0.00012 0.00038 2.12978 A20 2.12528 -0.00001 -0.00003 -0.00015 -0.00019 2.12510 A21 2.02851 0.00007 -0.00023 0.00004 -0.00020 2.02831 A22 2.11648 -0.00001 -0.00008 -0.00037 -0.00045 2.11602 A23 2.14362 -0.00011 0.00048 0.00077 0.00125 2.14487 A24 2.02308 0.00012 -0.00040 -0.00039 -0.00079 2.02229 D1 -1.15130 -0.00023 -0.00233 -0.00442 -0.00675 -1.15805 D2 3.00309 -0.00008 -0.00250 -0.00445 -0.00695 2.99614 D3 0.98214 -0.00016 -0.00231 -0.00474 -0.00704 0.97510 D4 3.01595 -0.00007 -0.00343 -0.00429 -0.00772 3.00823 D5 0.88716 0.00008 -0.00361 -0.00432 -0.00793 0.87924 D6 -1.13379 0.00000 -0.00341 -0.00461 -0.00802 -1.14181 D7 0.97704 -0.00001 -0.00323 -0.00415 -0.00738 0.96966 D8 -1.15175 0.00014 -0.00341 -0.00418 -0.00759 -1.15934 D9 3.11048 0.00006 -0.00321 -0.00447 -0.00768 3.10280 D10 -2.10096 0.00011 -0.00761 0.00132 -0.00629 -2.10725 D11 1.02607 0.00012 -0.00599 0.00030 -0.00569 1.02038 D12 0.00623 -0.00001 -0.00661 0.00219 -0.00441 0.00181 D13 3.13326 0.00000 -0.00499 0.00117 -0.00382 3.12944 D14 2.05744 0.00000 -0.00716 0.00015 -0.00701 2.05043 D15 -1.09871 0.00001 -0.00554 -0.00087 -0.00641 -1.10512 D16 -0.59600 0.00025 0.00191 0.01779 0.01970 -0.57630 D17 2.57917 0.00024 0.00225 0.01751 0.01976 2.59893 D18 1.53617 0.00028 0.00196 0.01887 0.02083 1.55700 D19 -1.57184 0.00027 0.00231 0.01859 0.02089 -1.55095 D20 -2.72319 0.00023 0.00135 0.01697 0.01832 -2.70488 D21 0.45198 0.00023 0.00169 0.01668 0.01838 0.47036 D22 -0.00823 -0.00015 0.00247 -0.00322 -0.00075 -0.00898 D23 3.13220 -0.00001 0.00215 -0.00030 0.00185 3.13405 D24 -3.13466 -0.00016 0.00079 -0.00216 -0.00136 -3.13602 D25 0.00577 -0.00002 0.00047 0.00077 0.00124 0.00701 D26 -3.10733 -0.00009 0.00064 -0.00226 -0.00162 -3.10895 D27 0.03240 -0.00006 0.00062 0.00010 0.00072 0.03312 D28 -0.00041 -0.00009 0.00027 -0.00197 -0.00170 -0.00211 D29 3.13932 -0.00006 0.00026 0.00038 0.00064 3.13996 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.032467 0.001800 NO RMS Displacement 0.010047 0.001200 NO Predicted change in Energy=-1.578363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448436 1.001426 -0.276026 2 6 0 0.952441 1.201664 0.349601 3 6 0 -1.393280 0.307063 0.674435 4 1 0 -0.347006 0.414757 -1.182716 5 1 0 -0.858564 1.963839 -0.563130 6 6 0 1.002985 2.157657 1.529788 7 1 0 1.631485 1.566761 -0.417616 8 1 0 1.327437 0.234942 0.665047 9 6 0 -1.993942 -0.837821 0.427444 10 1 0 -1.552967 0.805516 1.613586 11 1 0 -1.854216 -1.366901 -0.497716 12 1 0 -2.653292 -1.295310 1.140411 13 6 0 0.252161 3.225557 1.704040 14 1 0 1.755404 1.931259 2.265109 15 1 0 0.379091 3.861826 2.559240 16 1 0 -0.516546 3.516360 1.014086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547242 0.000000 3 C 1.509387 2.531450 0.000000 4 H 1.084691 2.157726 2.134315 0.000000 5 H 1.084837 2.166501 2.135976 1.745059 0.000000 6 C 2.589296 1.519645 3.146174 3.495405 2.807710 7 H 2.160028 1.087666 3.453783 2.413901 2.525705 8 H 2.151009 1.083826 2.721689 2.500065 3.045669 9 C 2.503255 3.584233 1.316266 2.621825 3.181134 10 H 2.197499 2.834018 1.075155 3.070234 2.561639 11 H 2.763031 3.897794 2.094888 2.432121 3.476986 12 H 3.484635 4.456632 2.091019 3.693265 4.092084 13 C 3.059126 2.533977 3.505020 4.073445 2.822357 14 H 3.489823 2.201416 3.883616 4.313630 3.851341 15 H 4.111621 3.505382 4.396605 5.139235 3.857893 16 H 2.827352 2.820865 3.344191 3.804552 2.239399 6 7 8 9 10 6 C 0.000000 7 H 2.129919 0.000000 8 H 2.133044 1.743086 0.000000 9 C 4.378312 4.431688 3.498404 0.000000 10 H 2.892783 3.853051 3.085774 2.074114 0.000000 11 H 4.969595 4.556633 3.747110 1.074882 3.044297 12 H 5.044101 5.383141 4.291135 1.073481 2.418281 13 C 1.317008 3.025816 3.343576 4.815154 3.020474 14 H 1.076145 2.710208 2.370832 5.010231 3.554870 15 H 2.086434 3.962005 4.200192 5.680011 3.737398 16 H 2.102616 3.234925 3.780185 4.635270 2.963484 11 12 13 14 15 11 H 0.000000 12 H 1.824036 0.000000 13 C 5.511372 5.403478 0.000000 14 H 5.616086 5.577840 2.061492 0.000000 15 H 6.455403 6.148535 1.073461 2.389109 0.000000 16 H 5.284046 5.266290 1.073085 3.039632 1.819070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516213 -0.577408 0.671042 2 6 0 -0.640253 -1.083173 -0.223802 3 6 0 1.330186 0.492333 -0.015508 4 1 0 1.155958 -1.415867 0.924553 5 1 0 0.113068 -0.191224 1.601207 6 6 0 -1.726183 -0.061129 -0.516213 7 1 0 -1.100278 -1.947058 0.250643 8 1 0 -0.221107 -1.427704 -1.162041 9 6 0 2.619863 0.405701 -0.264074 10 1 0 0.782319 1.366072 -0.319452 11 1 0 3.198702 -0.454197 0.020341 12 1 0 3.153379 1.192774 -0.762310 13 6 0 -2.138166 0.894906 0.290495 14 1 0 -2.208128 -0.172107 -1.471985 15 1 0 -2.935799 1.555779 0.008808 16 1 0 -1.708074 1.066140 1.258592 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4253951 1.9226305 1.7418556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8900009989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002648 -0.000534 0.000428 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723187. 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. SCF Done: E(RHF) = -231.689215350 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000557542 0.000213402 -0.000128105 2 6 0.000236946 0.000101294 0.000215011 3 6 0.000077530 0.000023587 0.000452602 4 1 0.000089496 -0.000073708 0.000206197 5 1 0.000143843 0.000343046 -0.000182395 6 6 -0.000126346 0.000217761 -0.000332989 7 1 0.000227285 -0.000027710 0.000240188 8 1 -0.000222780 -0.000356854 0.000000069 9 6 0.000083161 -0.000111057 -0.000101468 10 1 -0.000174668 -0.000137459 -0.000230960 11 1 -0.000009136 0.000135928 -0.000045906 12 1 0.000065601 -0.000016416 0.000072814 13 6 -0.000239678 -0.000391684 0.000347789 14 1 0.000356898 0.000218888 -0.000244092 15 1 0.000067267 -0.000056936 0.000030448 16 1 -0.000017876 -0.000082081 -0.000299202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557542 RMS 0.000215087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444620 RMS 0.000183172 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.76D-05 DEPred=-1.58D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 3.1030D+00 1.6625D-01 Trust test= 1.75D+00 RLast= 5.54D-02 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00254 0.00508 0.01597 0.02390 Eigenvalues --- 0.02707 0.02797 0.03044 0.03326 0.04328 Eigenvalues --- 0.05069 0.05471 0.05746 0.09869 0.10842 Eigenvalues --- 0.12924 0.13871 0.15886 0.15979 0.15994 Eigenvalues --- 0.16012 0.16081 0.16911 0.22119 0.22263 Eigenvalues --- 0.23789 0.28353 0.31730 0.34392 0.35611 Eigenvalues --- 0.36161 0.37153 0.37228 0.37230 0.37238 Eigenvalues --- 0.37276 0.37347 0.37547 0.39908 0.46177 Eigenvalues --- 0.54250 0.65071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.36085728D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.30138 -3.76250 -0.34756 -0.19131 Iteration 1 RMS(Cart)= 0.09904181 RMS(Int)= 0.00853380 Iteration 2 RMS(Cart)= 0.01303520 RMS(Int)= 0.00011831 Iteration 3 RMS(Cart)= 0.00014810 RMS(Int)= 0.00005934 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92386 0.00019 -0.01451 -0.00892 -0.02344 2.90043 R2 2.85233 0.00011 0.00177 0.00193 0.00370 2.85603 R3 2.04977 -0.00012 0.00068 0.00006 0.00074 2.05051 R4 2.05005 0.00030 0.00129 0.00182 0.00311 2.05316 R5 2.87171 -0.00044 0.00106 -0.00118 -0.00012 2.87159 R6 2.05539 -0.00004 0.00087 0.00057 0.00144 2.05683 R7 2.04813 0.00024 -0.00042 0.00112 0.00070 2.04884 R8 2.48738 -0.00006 -0.00040 -0.00014 -0.00054 2.48685 R9 2.03175 -0.00024 0.00171 0.00000 0.00171 2.03346 R10 2.48879 -0.00031 0.00010 -0.00017 -0.00007 2.48872 R11 2.03362 0.00004 -0.00014 0.00027 0.00013 2.03375 R12 2.03123 -0.00003 0.00030 0.00003 0.00033 2.03157 R13 2.02858 0.00002 0.00001 0.00006 0.00007 2.02866 R14 2.02855 0.00000 0.00071 0.00040 0.00111 2.02966 R15 2.02784 0.00018 -0.00150 -0.00039 -0.00189 2.02594 A1 1.95161 0.00000 0.00696 0.00286 0.00978 1.96139 A2 1.90004 -0.00012 0.00775 0.00178 0.00948 1.90952 A3 1.91186 -0.00011 0.00312 0.00283 0.00599 1.91785 A4 1.91356 -0.00009 0.00042 -0.00331 -0.00305 1.91050 A5 1.91571 0.00026 -0.01229 -0.00066 -0.01299 1.90272 A6 1.86916 0.00005 -0.00629 -0.00376 -0.01013 1.85903 A7 2.01037 -0.00037 0.01074 0.00713 0.01785 2.02822 A8 1.90020 0.00021 0.00176 0.00240 0.00421 1.90440 A9 1.89180 -0.00001 0.00691 0.00373 0.01070 1.90250 A10 1.89218 -0.00006 -0.00473 -0.00632 -0.01119 1.88099 A11 1.90030 0.00029 -0.01133 -0.00446 -0.01597 1.88433 A12 1.86366 -0.00004 -0.00439 -0.00321 -0.00778 1.85588 A13 2.17442 -0.00040 0.00724 0.00004 0.00726 2.18168 A14 2.01500 0.00034 -0.00669 0.00021 -0.00649 2.00851 A15 2.09368 0.00005 -0.00045 -0.00025 -0.00072 2.09296 A16 2.20668 -0.00034 0.01255 0.00812 0.02066 2.22735 A17 2.00597 0.00011 -0.00862 -0.00680 -0.01542 1.99054 A18 2.07006 0.00023 -0.00394 -0.00135 -0.00529 2.06477 A19 2.12978 -0.00011 0.00280 0.00023 0.00302 2.13280 A20 2.12510 0.00001 -0.00096 -0.00043 -0.00140 2.12369 A21 2.02831 0.00010 -0.00184 0.00020 -0.00164 2.02667 A22 2.11602 0.00003 -0.00245 -0.00160 -0.00406 2.11196 A23 2.14487 -0.00025 0.00785 0.00290 0.01074 2.15561 A24 2.02229 0.00022 -0.00539 -0.00130 -0.00670 2.01559 D1 -1.15805 -0.00025 -0.02719 -0.01992 -0.04712 -1.20517 D2 2.99614 -0.00007 -0.02982 -0.01848 -0.04831 2.94783 D3 0.97510 -0.00014 -0.02929 -0.01797 -0.04718 0.92792 D4 3.00823 -0.00006 -0.03735 -0.01880 -0.05621 2.95202 D5 0.87924 0.00011 -0.03998 -0.01736 -0.05740 0.82183 D6 -1.14181 0.00005 -0.03945 -0.01685 -0.05627 -1.19808 D7 0.96966 0.00001 -0.03596 -0.01689 -0.05287 0.91678 D8 -1.15934 0.00018 -0.03859 -0.01545 -0.05406 -1.21340 D9 3.10280 0.00012 -0.03806 -0.01494 -0.05293 3.04987 D10 -2.10725 0.00013 -0.05239 -0.00609 -0.05849 -2.16574 D11 1.02038 0.00012 -0.04690 -0.00560 -0.05253 0.96785 D12 0.00181 -0.00008 -0.03785 -0.00423 -0.04212 -0.04031 D13 3.12944 -0.00008 -0.03236 -0.00375 -0.03616 3.09329 D14 2.05043 0.00009 -0.05250 -0.01113 -0.06356 1.98688 D15 -1.10512 0.00009 -0.04700 -0.01065 -0.05759 -1.16272 D16 -0.57630 0.00027 0.09566 0.12083 0.21646 -0.35985 D17 2.59893 0.00026 0.09646 0.12214 0.21857 2.81750 D18 1.55700 0.00024 0.10172 0.12404 0.22564 1.78264 D19 -1.55095 0.00024 0.10252 0.12535 0.22775 -1.32320 D20 -2.70488 0.00032 0.08783 0.11442 0.20240 -2.50247 D21 0.47036 0.00031 0.08863 0.11573 0.20452 0.67488 D22 -0.00898 -0.00008 0.00467 0.00098 0.00566 -0.00332 D23 3.13405 -0.00008 0.01312 -0.00143 0.01169 -3.13744 D24 -3.13602 -0.00008 -0.00100 0.00047 -0.00054 -3.13656 D25 0.00701 -0.00008 0.00745 -0.00194 0.00550 0.01251 D26 -3.10895 0.00000 -0.00472 0.00166 -0.00307 -3.11202 D27 0.03312 -0.00008 0.00586 -0.00191 0.00395 0.03707 D28 -0.00211 0.00000 -0.00562 0.00021 -0.00540 -0.00751 D29 3.13996 -0.00008 0.00497 -0.00335 0.00161 3.14157 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.333419 0.001800 NO RMS Displacement 0.105898 0.001200 NO Predicted change in Energy=-1.672439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409165 0.980963 -0.274456 2 6 0 0.970180 1.186560 0.366536 3 6 0 -1.384607 0.307103 0.662879 4 1 0 -0.302998 0.385291 -1.175186 5 1 0 -0.819290 1.938313 -0.583856 6 6 0 1.042653 2.206909 1.490261 7 1 0 1.679103 1.488165 -0.402317 8 1 0 1.324877 0.237719 0.753027 9 6 0 -2.038432 -0.804416 0.400487 10 1 0 -1.522498 0.800210 1.609312 11 1 0 -1.925039 -1.329551 -0.530709 12 1 0 -2.723342 -1.235507 1.105825 13 6 0 0.200176 3.187562 1.741196 14 1 0 1.911616 2.107697 2.117395 15 1 0 0.369770 3.868157 2.554590 16 1 0 -0.690249 3.363420 1.170600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534840 0.000000 3 C 1.511347 2.531064 0.000000 4 H 1.085085 2.154047 2.134121 0.000000 5 H 1.086485 2.161152 2.129502 1.740145 0.000000 6 C 2.593251 1.519580 3.191460 3.497668 2.800167 7 H 2.152782 1.088427 3.451937 2.396327 2.545105 8 H 2.148263 1.084198 2.711871 2.527797 3.045772 9 C 2.509509 3.607892 1.315983 2.628664 3.158766 10 H 2.195624 2.811975 1.076060 3.068023 2.569000 11 H 2.775249 3.939309 2.096510 2.446844 3.450281 12 H 3.489030 4.478288 2.089990 3.699738 4.068608 13 C 3.050120 2.546882 3.459964 4.075683 2.829452 14 H 3.518026 2.190960 4.027759 4.325770 3.844905 15 H 4.116569 3.512696 4.397445 5.147252 3.871435 16 H 2.800589 2.853464 3.175057 3.810764 2.263999 6 7 8 9 10 6 C 0.000000 7 H 2.122149 0.000000 8 H 2.121527 1.738940 0.000000 9 C 4.443959 4.440776 3.538668 0.000000 10 H 2.927965 3.843200 3.026081 2.074192 0.000000 11 H 5.039649 4.576663 3.829656 1.075058 3.045917 12 H 5.116712 5.392069 4.322377 1.073519 2.416541 13 C 1.316972 3.109635 3.308022 4.769146 2.946939 14 H 1.076214 2.605155 2.388008 5.199140 3.709556 15 H 2.084541 4.015223 4.163886 5.680893 3.726464 16 H 2.107759 3.406534 3.742340 4.447643 2.730412 11 12 13 14 15 11 H 0.000000 12 H 1.823287 0.000000 13 C 5.484742 5.339869 0.000000 14 H 5.791981 5.803716 2.058316 0.000000 15 H 6.465399 6.141144 1.074049 2.380682 0.000000 16 H 5.142288 5.028697 1.072083 3.040224 1.814891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513634 -0.588758 0.653807 2 6 0 -0.655737 -1.090011 -0.204709 3 6 0 1.332278 0.468884 -0.050030 4 1 0 1.152764 -1.425417 0.916338 5 1 0 0.137989 -0.181854 1.588564 6 6 0 -1.782825 -0.100088 -0.447296 7 1 0 -1.085457 -1.975315 0.260318 8 1 0 -0.275266 -1.406522 -1.169359 9 6 0 2.628957 0.401340 -0.264208 10 1 0 0.775373 1.323183 -0.393448 11 1 0 3.220055 -0.436558 0.058716 12 1 0 3.158861 1.187424 -0.767912 13 6 0 -2.076955 0.972015 0.258747 14 1 0 -2.413819 -0.349943 -1.282554 15 1 0 -2.920262 1.587070 0.005523 16 1 0 -1.506360 1.297638 1.105950 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3929177 1.9351962 1.7239917 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8742995252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.015845 -0.005704 0.004970 Ang= 2.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689330518 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.007385965 0.000289366 -0.002738885 2 6 0.005132436 0.001628354 0.003103992 3 6 0.001185369 0.000967336 0.001841265 4 1 0.000863734 -0.000529661 0.000780399 5 1 0.001452122 0.000565593 0.000079154 6 6 -0.000471202 0.000538713 -0.001347599 7 1 -0.000143475 0.000187326 0.000146477 8 1 -0.000596735 -0.001562902 -0.000589590 9 6 -0.000235264 -0.000127471 -0.000589804 10 1 -0.000525764 -0.000824928 -0.000465090 11 1 0.000310285 0.000349104 0.000017796 12 1 0.000271855 -0.000124403 0.000196527 13 6 -0.000411594 -0.000282975 0.001227368 14 1 0.000465009 -0.000042487 -0.000014068 15 1 0.000337889 -0.000246639 -0.000250284 16 1 -0.000248699 -0.000784326 -0.001397658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385965 RMS 0.001600134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003943209 RMS 0.000994564 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.15D-04 DEPred=-1.67D-04 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-01 DXNew= 3.1030D+00 1.7102D+00 Trust test= 6.89D-01 RLast= 5.70D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00250 0.00529 0.01600 0.02396 Eigenvalues --- 0.02708 0.02794 0.03042 0.03321 0.04234 Eigenvalues --- 0.04990 0.05424 0.05680 0.10025 0.11080 Eigenvalues --- 0.13010 0.13988 0.15889 0.15984 0.15996 Eigenvalues --- 0.16012 0.16081 0.17002 0.22099 0.22288 Eigenvalues --- 0.23792 0.28338 0.31733 0.35332 0.35894 Eigenvalues --- 0.36338 0.37151 0.37228 0.37230 0.37237 Eigenvalues --- 0.37276 0.37347 0.37644 0.40394 0.51313 Eigenvalues --- 0.54724 0.67686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.33903988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10394 -4.99818 3.69751 0.99265 0.20409 Iteration 1 RMS(Cart)= 0.04433562 RMS(Int)= 0.00111768 Iteration 2 RMS(Cart)= 0.00148294 RMS(Int)= 0.00006393 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00006393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90043 0.00394 0.01595 0.00220 0.01816 2.91859 R2 2.85603 -0.00014 -0.00147 -0.00027 -0.00174 2.85429 R3 2.05051 -0.00027 -0.00100 0.00056 -0.00043 2.05008 R4 2.05316 -0.00007 -0.00061 -0.00123 -0.00184 2.05132 R5 2.87159 -0.00188 -0.00183 -0.00101 -0.00284 2.86875 R6 2.05683 -0.00015 -0.00101 -0.00001 -0.00103 2.05580 R7 2.04884 0.00096 0.00080 0.00011 0.00091 2.04975 R8 2.48685 -0.00018 0.00063 -0.00005 0.00058 2.48743 R9 2.03346 -0.00072 -0.00247 0.00051 -0.00196 2.03150 R10 2.48872 -0.00085 -0.00015 -0.00015 -0.00030 2.48842 R11 2.03375 0.00037 0.00014 0.00015 0.00029 2.03404 R12 2.03157 -0.00015 -0.00042 0.00003 -0.00039 2.03117 R13 2.02866 0.00001 0.00002 -0.00010 -0.00009 2.02857 R14 2.02966 -0.00029 -0.00074 -0.00022 -0.00096 2.02870 R15 2.02594 0.00082 0.00192 -0.00015 0.00176 2.02770 A1 1.96139 -0.00081 -0.00718 -0.00050 -0.00762 1.95377 A2 1.90952 -0.00043 -0.01123 0.00332 -0.00781 1.90170 A3 1.91785 -0.00077 -0.00318 -0.00324 -0.00649 1.91136 A4 1.91050 0.00022 -0.00231 0.00202 -0.00005 1.91045 A5 1.90272 0.00143 0.01704 -0.00310 0.01394 1.91666 A6 1.85903 0.00043 0.00709 0.00162 0.00880 1.86783 A7 2.02822 -0.00286 -0.01182 -0.00121 -0.01302 2.01520 A8 1.90440 0.00080 -0.00162 0.00098 -0.00066 1.90375 A9 1.90250 -0.00024 -0.00776 -0.00093 -0.00878 1.89372 A10 1.88099 0.00064 0.00361 0.00172 0.00548 1.88647 A11 1.88433 0.00204 0.01359 -0.00068 0.01306 1.89739 A12 1.85588 -0.00017 0.00515 0.00024 0.00556 1.86144 A13 2.18168 -0.00182 -0.00904 0.00001 -0.00903 2.17265 A14 2.00851 0.00172 0.00858 0.00077 0.00935 2.01787 A15 2.09296 0.00010 0.00038 -0.00083 -0.00044 2.09252 A16 2.22735 -0.00271 -0.01436 -0.00023 -0.01460 2.21275 A17 1.99054 0.00117 0.00943 -0.00048 0.00895 1.99949 A18 2.06477 0.00155 0.00492 0.00088 0.00580 2.07057 A19 2.13280 -0.00054 -0.00349 0.00021 -0.00326 2.12953 A20 2.12369 0.00018 0.00105 0.00010 0.00116 2.12486 A21 2.02667 0.00035 0.00243 -0.00033 0.00211 2.02879 A22 2.11196 0.00046 0.00275 0.00050 0.00328 2.11524 A23 2.15561 -0.00162 -0.00949 -0.00057 -0.01004 2.14557 A24 2.01559 0.00116 0.00673 0.00001 0.00677 2.02236 D1 -1.20517 -0.00075 0.01418 -0.00938 0.00477 -1.20040 D2 2.94783 -0.00019 0.01890 -0.01157 0.00731 2.95514 D3 0.92792 -0.00029 0.01785 -0.01189 0.00586 0.93378 D4 2.95202 -0.00018 0.02912 -0.01394 0.01524 2.96726 D5 0.82183 0.00038 0.03384 -0.01614 0.01779 0.83962 D6 -1.19808 0.00028 0.03280 -0.01646 0.01634 -1.18174 D7 0.91678 -0.00001 0.02878 -0.01597 0.01283 0.92961 D8 -1.21340 0.00055 0.03350 -0.01816 0.01537 -1.19803 D9 3.04987 0.00045 0.03245 -0.01848 0.01392 3.06380 D10 -2.16574 0.00026 0.06035 -0.00931 0.05107 -2.11468 D11 0.96785 0.00017 0.05687 -0.01649 0.04040 1.00825 D12 -0.04031 -0.00068 0.04005 -0.00400 0.03609 -0.00421 D13 3.09329 -0.00077 0.03657 -0.01118 0.02543 3.11872 D14 1.98688 0.00077 0.05739 -0.00268 0.05465 2.04153 D15 -1.16272 0.00067 0.05391 -0.00986 0.04399 -1.11873 D16 -0.35985 0.00022 -0.09475 0.02713 -0.06758 -0.42743 D17 2.81750 0.00008 -0.09483 0.02158 -0.07322 2.74428 D18 1.78264 -0.00022 -0.10224 0.02894 -0.07319 1.70945 D19 -1.32320 -0.00036 -0.10232 0.02338 -0.07883 -1.40202 D20 -2.50247 0.00092 -0.08677 0.02975 -0.05717 -2.55965 D21 0.67488 0.00079 -0.08685 0.02419 -0.06281 0.61207 D22 -0.00332 0.00000 -0.00643 -0.00463 -0.01107 -0.01439 D23 -3.13744 -0.00034 -0.01271 -0.00162 -0.01433 3.13141 D24 -3.13656 0.00009 -0.00288 0.00286 -0.00001 -3.13657 D25 0.01251 -0.00025 -0.00915 0.00587 -0.00328 0.00923 D26 -3.11202 0.00009 0.00430 -0.01132 -0.00702 -3.11904 D27 0.03707 -0.00028 -0.00784 -0.00135 -0.00919 0.02788 D28 -0.00751 0.00022 0.00444 -0.00558 -0.00115 -0.00866 D29 3.14157 -0.00015 -0.00770 0.00438 -0.00332 3.13826 Item Value Threshold Converged? Maximum Force 0.003943 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.145743 0.001800 NO RMS Displacement 0.044545 0.001200 NO Predicted change in Energy=-1.105089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432281 1.001569 -0.272013 2 6 0 0.963527 1.186870 0.362581 3 6 0 -1.394602 0.318216 0.670510 4 1 0 -0.332524 0.411721 -1.177021 5 1 0 -0.828583 1.968694 -0.565177 6 6 0 1.034032 2.184580 1.504581 7 1 0 1.664559 1.503819 -0.406566 8 1 0 1.309585 0.223207 0.720533 9 6 0 -2.011333 -0.815769 0.412943 10 1 0 -1.550198 0.810567 1.613409 11 1 0 -1.877165 -1.339078 -0.516277 12 1 0 -2.680690 -1.267919 1.119954 13 6 0 0.218197 3.195565 1.719804 14 1 0 1.863017 2.038863 2.175484 15 1 0 0.364329 3.861121 2.549362 16 1 0 -0.627115 3.406566 1.093476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544449 0.000000 3 C 1.510425 2.531828 0.000000 4 H 1.084856 2.156612 2.133102 0.000000 5 H 1.085509 2.164172 2.138078 1.744876 0.000000 6 C 2.589570 1.518077 3.174469 3.493063 2.792819 7 H 2.160347 1.087884 3.453146 2.403044 2.541068 8 H 2.150602 1.084681 2.706318 2.516499 3.044920 9 C 2.503055 3.586487 1.316289 2.617845 3.179441 10 H 2.200235 2.832840 1.075024 3.070554 2.570646 11 H 2.761518 3.901581 2.094744 2.426477 3.470341 12 H 3.484752 4.458691 2.090896 3.689332 4.092142 13 C 3.033821 2.536223 3.461398 4.055203 2.796802 14 H 3.512067 2.195813 3.979656 4.325192 3.841987 15 H 4.095337 3.506090 4.379053 5.125417 3.834668 16 H 2.772459 2.826906 3.210272 3.769753 2.204359 6 7 8 9 10 6 C 0.000000 7 H 2.124496 0.000000 8 H 2.130175 1.742506 0.000000 9 C 4.412257 4.423151 3.493218 0.000000 10 H 2.928822 3.859476 3.052961 2.073338 0.000000 11 H 4.997509 4.542897 3.758432 1.074851 3.043590 12 H 5.085946 5.375313 4.278468 1.073473 2.416943 13 C 1.316814 3.078217 3.320328 4.771738 2.970985 14 H 1.076365 2.644361 2.391605 5.125042 3.670787 15 H 2.085872 3.998123 4.180017 5.664041 3.721196 16 H 2.102776 3.335018 3.744819 4.495253 2.803859 11 12 13 14 15 11 H 0.000000 12 H 1.824272 0.000000 13 C 5.472987 5.355937 0.000000 14 H 5.713582 5.717887 2.061805 0.000000 15 H 6.439294 6.133710 1.073539 2.388824 0.000000 16 H 5.164791 5.105750 1.073015 3.040084 1.819117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509290 -0.567627 0.673454 2 6 0 -0.647148 -1.089157 -0.207445 3 6 0 1.327904 0.485528 -0.035149 4 1 0 1.149039 -1.400702 0.944783 5 1 0 0.107370 -0.161881 1.596579 6 6 0 -1.761623 -0.094406 -0.477584 7 1 0 -1.084678 -1.966946 0.263242 8 1 0 -0.236204 -1.417431 -1.156072 9 6 0 2.619090 0.390810 -0.272817 10 1 0 0.783708 1.350415 -0.369063 11 1 0 3.195372 -0.460331 0.041448 12 1 0 3.156480 1.163354 -0.789277 13 6 0 -2.090072 0.942453 0.264739 14 1 0 -2.341157 -0.300730 -1.360836 15 1 0 -2.912269 1.579116 -0.001981 16 1 0 -1.562301 1.209539 1.159994 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4045521 1.9387512 1.7409530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0689386065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001181 0.002263 -0.001573 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723217. 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. SCF Done: E(RHF) = -231.689443433 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.001633720 0.000536758 -0.000801295 2 6 0.001017757 0.000095023 0.000824864 3 6 0.000631259 -0.000110849 0.000427911 4 1 0.000215580 -0.000024038 0.000372054 5 1 0.000286903 -0.000130428 -0.000326723 6 6 -0.000318710 0.000028960 -0.000289956 7 1 0.000047739 -0.000076637 -0.000049658 8 1 -0.000179297 -0.000269573 -0.000128354 9 6 -0.000178858 0.000113205 -0.000174025 10 1 -0.000138468 -0.000016541 -0.000185774 11 1 0.000089859 0.000017318 0.000024598 12 1 0.000046642 -0.000043489 0.000038316 13 6 -0.000466570 -0.000341013 0.000668029 14 1 0.000225291 0.000171234 -0.000135055 15 1 0.000304484 0.000157166 -0.000272590 16 1 0.000050109 -0.000107096 0.000007657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633720 RMS 0.000404562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000831034 RMS 0.000202418 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.13D-04 DEPred=-1.11D-05 R= 1.02D+01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 3.1030D+00 6.2760D-01 Trust test= 1.02D+01 RLast= 2.09D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00209 0.00589 0.01648 0.02408 Eigenvalues --- 0.02743 0.02779 0.03053 0.03732 0.04492 Eigenvalues --- 0.05315 0.05640 0.06001 0.09931 0.10331 Eigenvalues --- 0.12999 0.13906 0.15529 0.15963 0.15985 Eigenvalues --- 0.16016 0.16052 0.16164 0.21419 0.22449 Eigenvalues --- 0.22773 0.25106 0.31036 0.32769 0.35952 Eigenvalues --- 0.36248 0.37162 0.37223 0.37230 0.37234 Eigenvalues --- 0.37253 0.37374 0.37504 0.39009 0.42832 Eigenvalues --- 0.54180 0.64023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.54891620D-05. DidBck=T Rises=F En-DIIS coefs: 0.65224 0.34776 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14849706 RMS(Int)= 0.39252164 Iteration 2 RMS(Cart)= 0.08948622 RMS(Int)= 0.33185785 Iteration 3 RMS(Cart)= 0.09810167 RMS(Int)= 0.27250984 Iteration 4 RMS(Cart)= 0.09727546 RMS(Int)= 0.21311951 Iteration 5 RMS(Cart)= 0.09642253 RMS(Int)= 0.15374032 Iteration 6 RMS(Cart)= 0.09598524 RMS(Int)= 0.09439951 Iteration 7 RMS(Cart)= 0.09592839 RMS(Int)= 0.03528461 Iteration 8 RMS(Cart)= 0.05691448 RMS(Int)= 0.00199779 Iteration 9 RMS(Cart)= 0.00281813 RMS(Int)= 0.00028835 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00028834 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91859 0.00083 -0.00632 0.00945 0.00314 2.92172 R2 2.85429 -0.00019 0.00061 0.01178 0.01239 2.86668 R3 2.05008 -0.00028 0.00015 -0.00044 -0.00029 2.04979 R4 2.05132 -0.00013 0.00064 0.00096 0.00160 2.05292 R5 2.86875 -0.00009 0.00099 -0.03943 -0.03844 2.83031 R6 2.05580 0.00004 0.00036 0.00289 0.00324 2.05904 R7 2.04975 0.00014 -0.00032 0.01997 0.01966 2.06941 R8 2.48743 -0.00003 -0.00020 0.00117 0.00097 2.48840 R9 2.03150 -0.00015 0.00068 -0.00586 -0.00518 2.02632 R10 2.48842 -0.00009 0.00010 -0.00473 -0.00462 2.48379 R11 2.03404 0.00007 -0.00010 0.00670 0.00660 2.04063 R12 2.03117 -0.00002 0.00014 -0.00115 -0.00101 2.03016 R13 2.02857 0.00001 0.00003 -0.00044 -0.00041 2.02816 R14 2.02870 -0.00007 0.00034 -0.00238 -0.00205 2.02665 R15 2.02770 -0.00007 -0.00061 -0.00011 -0.00072 2.02699 A1 1.95377 -0.00038 0.00265 -0.00091 0.00154 1.95532 A2 1.90170 -0.00018 0.00272 -0.00698 -0.00450 1.89720 A3 1.91136 0.00013 0.00226 -0.01803 -0.01605 1.89531 A4 1.91045 0.00015 0.00002 -0.03087 -0.03080 1.87965 A5 1.91666 0.00034 -0.00485 0.04810 0.04340 1.96005 A6 1.86783 -0.00004 -0.00306 0.00864 0.00579 1.87362 A7 2.01520 0.00021 0.00453 0.03220 0.03659 2.05179 A8 1.90375 -0.00027 0.00023 0.01984 0.02045 1.92419 A9 1.89372 -0.00010 0.00305 -0.00320 -0.00033 1.89339 A10 1.88647 0.00007 -0.00191 -0.04001 -0.04224 1.84423 A11 1.89739 0.00003 -0.00454 0.00271 -0.00228 1.89512 A12 1.86144 0.00004 -0.00193 -0.01516 -0.01737 1.84407 A13 2.17265 -0.00024 0.00314 -0.03773 -0.03496 2.13769 A14 2.01787 0.00017 -0.00325 0.05088 0.04721 2.06508 A15 2.09252 0.00007 0.00015 -0.01404 -0.01422 2.07830 A16 2.21275 0.00032 0.00508 0.04300 0.04776 2.26051 A17 1.99949 -0.00017 -0.00311 -0.05551 -0.05892 1.94057 A18 2.07057 -0.00015 -0.00202 0.01375 0.01142 2.08198 A19 2.12953 -0.00008 0.00113 -0.00961 -0.00851 2.12102 A20 2.12486 0.00004 -0.00040 0.00200 0.00156 2.12641 A21 2.02879 0.00004 -0.00074 0.00755 0.00678 2.03557 A22 2.11524 -0.00006 -0.00114 -0.00177 -0.00293 2.11231 A23 2.14557 -0.00006 0.00349 -0.01429 -0.01082 2.13476 A24 2.02236 0.00012 -0.00236 0.01601 0.01363 2.03599 D1 -1.20040 -0.00009 -0.00166 -0.32043 -0.32195 -1.52235 D2 2.95514 -0.00013 -0.00254 -0.30599 -0.30865 2.64649 D3 0.93378 0.00003 -0.00204 -0.29694 -0.29884 0.63495 D4 2.96726 0.00008 -0.00530 -0.27630 -0.28149 2.68577 D5 0.83962 0.00005 -0.00619 -0.26186 -0.26820 0.57142 D6 -1.18174 0.00020 -0.00568 -0.25281 -0.25838 -1.44013 D7 0.92961 0.00017 -0.00446 -0.27255 -0.27700 0.65261 D8 -1.19803 0.00014 -0.00535 -0.25811 -0.26370 -1.46173 D9 3.06380 0.00029 -0.00484 -0.24906 -0.25389 2.80991 D10 -2.11468 0.00016 -0.01776 0.02462 0.00725 -2.10743 D11 1.00825 0.00024 -0.01405 -0.03033 -0.04466 0.96359 D12 -0.00421 -0.00021 -0.01255 -0.00580 -0.01782 -0.02203 D13 3.11872 -0.00013 -0.00884 -0.06076 -0.06973 3.04899 D14 2.04153 0.00002 -0.01901 0.01458 -0.00435 2.03717 D15 -1.11873 0.00010 -0.01530 -0.04038 -0.05627 -1.17500 D16 -0.42743 0.00031 0.02350 1.52128 1.54474 1.11732 D17 2.74428 0.00037 0.02546 1.47151 1.49759 -2.04131 D18 1.70945 0.00016 0.02545 1.53850 1.56319 -3.01054 D19 -1.40202 0.00022 0.02741 1.48872 1.51604 0.11402 D20 -2.55965 0.00026 0.01988 1.50085 1.52054 -1.03910 D21 0.61207 0.00032 0.02184 1.45108 1.47338 2.08545 D22 -0.01439 0.00010 0.00385 -0.05923 -0.05488 -0.06927 D23 3.13141 -0.00002 0.00498 -0.04361 -0.03812 3.09329 D24 -3.13657 0.00002 0.00000 -0.00270 -0.00320 -3.13977 D25 0.00923 -0.00011 0.00114 0.01293 0.01356 0.02279 D26 -3.11904 0.00040 0.00244 -0.06598 -0.06400 3.10015 D27 0.02788 0.00006 0.00320 -0.05436 -0.05163 -0.02375 D28 -0.00866 0.00034 0.00040 -0.01543 -0.01457 -0.02323 D29 3.13826 0.00000 0.00115 -0.00381 -0.00220 3.13606 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 2.657912 0.001800 NO RMS Displacement 0.628975 0.001200 NO Predicted change in Energy=-1.160939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340858 0.905493 -0.333113 2 6 0 0.909586 1.146333 0.543720 3 6 0 -1.517734 0.401085 0.480376 4 1 0 -0.105095 0.150269 -1.075158 5 1 0 -0.571649 1.823140 -0.866809 6 6 0 1.047939 2.485249 1.200511 7 1 0 1.815565 1.013254 -0.046805 8 1 0 0.945051 0.372576 1.317831 9 6 0 -2.103293 -0.752853 0.236409 10 1 0 -1.839111 0.980613 1.323382 11 1 0 -1.811471 -1.365943 -0.596128 12 1 0 -2.907054 -1.119807 0.845661 13 6 0 0.290366 3.051329 2.113308 14 1 0 1.922483 3.007379 0.841845 15 1 0 0.539585 4.011636 2.520570 16 1 0 -0.591555 2.578842 2.499982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546108 0.000000 3 C 1.516980 2.539939 0.000000 4 H 1.084703 2.154644 2.116163 0.000000 5 H 1.086356 2.154464 2.175367 1.749165 0.000000 6 C 2.603150 1.497736 3.383048 3.458366 2.708370 7 H 2.178014 1.089600 3.429804 2.343329 2.650870 8 H 2.159440 1.095083 2.601434 2.622714 3.029384 9 C 2.486090 3.574743 1.316804 2.555119 3.193551 10 H 2.234811 2.861935 1.072285 3.073968 2.667068 11 H 2.718695 3.874911 2.089863 2.332400 3.432299 12 H 3.475156 4.448966 2.092070 3.626791 4.128875 13 C 3.314820 2.544808 3.599929 4.328840 3.336557 14 H 3.304719 2.139703 4.331111 3.993627 3.246940 15 H 4.308922 3.500685 4.629366 5.315546 4.183144 16 H 3.299905 2.851748 3.111148 4.349281 3.450618 6 7 8 9 10 6 C 0.000000 7 H 2.076492 0.000000 8 H 2.118428 1.740831 0.000000 9 C 4.620072 4.307760 3.424685 0.000000 10 H 3.257927 3.903221 2.849790 2.063058 0.000000 11 H 5.122091 4.372382 3.779431 1.074317 3.031766 12 H 5.363237 5.258286 4.157988 1.073254 2.404263 13 C 1.314367 3.338573 2.870037 4.870745 3.073520 14 H 1.079856 2.185787 2.850285 5.541911 4.299913 15 H 2.081066 4.148474 3.854055 5.907838 4.034669 16 H 2.094116 3.838153 2.937048 4.302245 2.344168 11 12 13 14 15 11 H 0.000000 12 H 1.827468 0.000000 13 C 5.592052 5.406366 0.000000 14 H 5.927573 6.352803 2.069385 0.000000 15 H 6.645270 6.404400 1.072456 2.395633 0.000000 16 H 5.160951 4.666724 1.072635 3.041948 1.825595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586991 -0.741391 0.509797 2 6 0 -0.635206 -0.929354 -0.418296 3 6 0 1.395300 0.489110 0.144105 4 1 0 1.236314 -1.604395 0.408880 5 1 0 0.239799 -0.715754 1.538860 6 6 0 -1.905149 -0.230234 -0.041879 7 1 0 -0.892131 -1.985500 -0.494264 8 1 0 -0.353423 -0.620196 -1.430336 9 6 0 2.665580 0.425111 -0.196875 10 1 0 0.891489 1.434739 0.102223 11 1 0 3.208105 -0.501798 -0.171127 12 1 0 3.216092 1.296583 -0.495785 13 6 0 -2.158114 1.056830 0.042005 14 1 0 -2.693808 -0.938220 0.165151 15 1 0 -3.138673 1.412350 0.291546 16 1 0 -1.410176 1.801761 -0.148288 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7811011 1.8602177 1.6088455 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2776638814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998583 -0.052762 -0.006300 -0.002785 Ang= -6.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723184. 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. SCF Done: E(RHF) = -231.682232014 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0016 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 -0.002147490 0.003500299 -0.001425952 2 6 0.009696802 -0.019409262 0.009984596 3 6 0.003833970 -0.003766056 -0.003244477 4 1 0.000324425 0.000701413 -0.000167485 5 1 -0.003172650 -0.000808045 0.001853749 6 6 0.007263601 0.013592961 -0.005704864 7 1 -0.006600923 -0.003194033 -0.002421230 8 1 -0.000874594 0.002200582 -0.005500831 9 6 -0.002651579 0.001667136 -0.000217973 10 1 0.000486475 0.004172359 -0.000640069 11 1 0.000133096 -0.001285645 0.000846883 12 1 -0.000330685 -0.000288187 -0.000376470 13 6 -0.001207244 -0.003275727 0.000373359 14 1 -0.003024842 0.005134841 0.005387801 15 1 -0.001497728 0.001083558 -0.000426734 16 1 -0.000230632 -0.000026195 0.001679697 ------------------------------------------------------------------- Cartesian Forces: Max 0.019409262 RMS 0.004837105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015453297 RMS 0.004015875 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 13 12 DE= 7.21D-03 DEPred=-1.16D-03 R=-6.21D+00 Trust test=-6.21D+00 RLast= 3.82D+00 DXMaxT set to 9.23D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00216 0.00459 0.01687 0.02408 Eigenvalues --- 0.02739 0.02762 0.03020 0.03609 0.04226 Eigenvalues --- 0.05374 0.05509 0.06110 0.10384 0.11269 Eigenvalues --- 0.13130 0.14505 0.15558 0.15949 0.16008 Eigenvalues --- 0.16018 0.16153 0.18315 0.21160 0.21791 Eigenvalues --- 0.23349 0.27590 0.31648 0.34719 0.36036 Eigenvalues --- 0.36553 0.37107 0.37223 0.37230 0.37240 Eigenvalues --- 0.37257 0.37276 0.38121 0.42900 0.54036 Eigenvalues --- 0.56695 0.65641 RFO step: Lambda=-6.81947368D-05 EMin= 9.52814120D-05 Quartic linear search produced a step of -0.95091. Iteration 1 RMS(Cart)= 0.20415120 RMS(Int)= 0.33797946 Iteration 2 RMS(Cart)= 0.10523715 RMS(Int)= 0.27708634 Iteration 3 RMS(Cart)= 0.10121226 RMS(Int)= 0.21784871 Iteration 4 RMS(Cart)= 0.10153645 RMS(Int)= 0.15846268 Iteration 5 RMS(Cart)= 0.10206671 RMS(Int)= 0.09912189 Iteration 6 RMS(Cart)= 0.10294544 RMS(Int)= 0.03999739 Iteration 7 RMS(Cart)= 0.06985098 RMS(Int)= 0.00276117 Iteration 8 RMS(Cart)= 0.00379300 RMS(Int)= 0.00005097 Iteration 9 RMS(Cart)= 0.00000646 RMS(Int)= 0.00005073 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92172 0.00416 -0.00298 0.00504 0.00206 2.92378 R2 2.86668 -0.00326 -0.01178 0.00037 -0.01141 2.85527 R3 2.04979 -0.00030 0.00027 -0.00027 0.00000 2.04979 R4 2.05292 -0.00092 -0.00152 -0.00111 -0.00264 2.05028 R5 2.83031 0.01545 0.03655 -0.00260 0.03396 2.86427 R6 2.05904 -0.00379 -0.00308 -0.00016 -0.00324 2.05581 R7 2.06941 -0.00547 -0.01869 0.00140 -0.01729 2.05212 R8 2.48840 0.00114 -0.00093 0.00002 -0.00091 2.48749 R9 2.02632 0.00161 0.00492 -0.00046 0.00447 2.03079 R10 2.48379 0.00187 0.00440 -0.00066 0.00374 2.48753 R11 2.04063 -0.00176 -0.00627 0.00061 -0.00566 2.03497 R12 2.03016 0.00011 0.00096 0.00000 0.00096 2.03113 R13 2.02816 0.00013 0.00039 -0.00005 0.00034 2.02850 R14 2.02665 0.00046 0.00195 -0.00043 0.00152 2.02817 R15 2.02699 0.00081 0.00068 0.00004 0.00072 2.02771 A1 1.95532 0.00209 -0.00147 -0.00123 -0.00267 1.95265 A2 1.89720 -0.00125 0.00428 -0.00026 0.00409 1.90129 A3 1.89531 0.00172 0.01526 -0.00198 0.01330 1.90861 A4 1.87965 0.00136 0.02929 -0.00211 0.02719 1.90684 A5 1.96005 -0.00443 -0.04126 0.00375 -0.03755 1.92250 A6 1.87362 0.00049 -0.00551 0.00188 -0.00366 1.86997 A7 2.05179 -0.01212 -0.03479 0.00038 -0.03438 2.01741 A8 1.92419 -0.00294 -0.01944 -0.00031 -0.01978 1.90441 A9 1.89339 0.00309 0.00031 -0.00150 -0.00113 1.89226 A10 1.84423 0.00935 0.04016 -0.00037 0.03979 1.88402 A11 1.89512 0.00459 0.00216 0.00260 0.00478 1.89990 A12 1.84407 -0.00089 0.01651 -0.00087 0.01560 1.85967 A13 2.13769 0.00625 0.03325 -0.00379 0.02953 2.16722 A14 2.06508 -0.00638 -0.04490 0.00466 -0.04017 2.02492 A15 2.07830 0.00023 0.01352 -0.00111 0.01248 2.09078 A16 2.26051 -0.01104 -0.04542 0.00161 -0.04374 2.21677 A17 1.94057 0.01354 0.05603 -0.00209 0.05401 1.99458 A18 2.08198 -0.00249 -0.01086 0.00042 -0.01037 2.07162 A19 2.12102 0.00104 0.00809 -0.00096 0.00714 2.12816 A20 2.12641 -0.00004 -0.00148 0.00054 -0.00094 2.12547 A21 2.03557 -0.00099 -0.00645 0.00042 -0.00603 2.02954 A22 2.11231 0.00057 0.00278 0.00024 0.00302 2.11533 A23 2.13476 0.00074 0.01029 -0.00186 0.00842 2.14318 A24 2.03599 -0.00131 -0.01296 0.00164 -0.01132 2.02467 D1 -1.52235 0.00275 0.30614 0.00616 0.31229 -1.21006 D2 2.64649 0.00159 0.29350 0.00664 0.30013 2.94662 D3 0.63495 0.00251 0.28416 0.00870 0.29285 0.92780 D4 2.68577 0.00059 0.26767 0.00970 0.27736 2.96313 D5 0.57142 -0.00057 0.25503 0.01017 0.26521 0.83663 D6 -1.44013 0.00035 0.24570 0.01223 0.25793 -1.18220 D7 0.65261 -0.00025 0.26340 0.00868 0.27208 0.92470 D8 -1.46173 -0.00140 0.25076 0.00915 0.25993 -1.20180 D9 2.80991 -0.00048 0.24142 0.01122 0.25265 3.06256 D10 -2.10743 -0.00041 -0.00689 0.02910 0.02215 -2.08528 D11 0.96359 0.00124 0.04247 0.02505 0.06760 1.03119 D12 -0.02203 0.00018 0.01694 0.02669 0.04352 0.02149 D13 3.04899 0.00183 0.06631 0.02264 0.08898 3.13796 D14 2.03717 -0.00093 0.00414 0.02983 0.03393 2.07110 D15 -1.17500 0.00072 0.05350 0.02578 0.07938 -1.09562 D16 1.11732 0.00159 -1.46891 0.12255 -1.34634 -0.22902 D17 -2.04131 0.00180 -1.42406 0.11758 -1.30658 2.93529 D18 -3.01054 -0.00295 -1.48645 0.12210 -1.36429 1.90835 D19 0.11402 -0.00274 -1.44161 0.11712 -1.32454 -1.21052 D20 -1.03910 0.00260 -1.44589 0.12208 -1.32371 -2.36282 D21 2.08545 0.00281 -1.40105 0.11711 -1.28396 0.80149 D22 -0.06927 0.00173 0.05218 -0.00466 0.04742 -0.02185 D23 3.09329 0.00096 0.03625 -0.00436 0.03178 3.12507 D24 -3.13977 0.00032 0.00304 -0.00080 0.00235 -3.13742 D25 0.02279 -0.00045 -0.01290 -0.00050 -0.01330 0.00949 D26 3.10015 0.00156 0.06086 -0.00134 0.05960 -3.12344 D27 -0.02375 0.00110 0.04909 -0.00283 0.04634 0.02260 D28 -0.02323 0.00122 0.01386 0.00400 0.01778 -0.00546 D29 3.13606 0.00076 0.00209 0.00251 0.00452 3.14058 Item Value Threshold Converged? Maximum Force 0.015453 0.000450 NO RMS Force 0.004016 0.000300 NO Maximum Displacement 2.552922 0.001800 NO RMS Displacement 0.562947 0.001200 NO Predicted change in Energy=-7.291281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395674 0.965520 -0.286369 2 6 0 0.985516 1.164898 0.381755 3 6 0 -1.401000 0.363725 0.667628 4 1 0 -0.280655 0.311634 -1.144148 5 1 0 -0.756697 1.919050 -0.657291 6 6 0 1.047720 2.240046 1.448314 7 1 0 1.719452 1.408828 -0.383314 8 1 0 1.295443 0.219798 0.817628 9 6 0 -2.006452 -0.788867 0.473536 10 1 0 -1.596110 0.925264 1.562880 11 1 0 -1.834055 -1.380416 -0.407146 12 1 0 -2.704179 -1.187828 1.185062 13 6 0 0.144195 3.165112 1.694599 14 1 0 1.949905 2.228971 2.036161 15 1 0 0.292266 3.895155 2.467256 16 1 0 -0.776920 3.237705 1.149034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547199 0.000000 3 C 1.510943 2.533586 0.000000 4 H 1.084704 2.158617 2.130826 0.000000 5 H 1.084961 2.164178 2.142329 1.745690 0.000000 6 C 2.591702 1.515704 3.182181 3.493452 2.791510 7 H 2.163256 1.087886 3.454554 2.404814 2.542972 8 H 2.152855 1.085934 2.704444 2.518151 3.045344 9 C 2.499987 3.574561 1.316325 2.608903 3.189588 10 H 2.205082 2.849083 1.074649 3.071639 2.573205 11 H 2.754441 3.879558 2.093968 2.412314 3.479907 12 H 3.482989 4.449097 2.091251 3.680635 4.103613 13 C 3.008969 2.536185 3.360069 4.047384 2.809922 14 H 3.534430 2.190744 4.071927 4.331968 3.830983 15 H 4.079028 3.504884 4.310082 5.119776 3.842930 16 H 2.714508 2.826911 2.980099 3.750581 2.236531 6 7 8 9 10 6 C 0.000000 7 H 2.120615 0.000000 8 H 2.130852 1.742365 0.000000 9 C 4.410495 4.409809 3.469627 0.000000 10 H 2.954930 3.874849 3.068251 2.072027 0.000000 11 H 4.985489 4.517506 3.722166 1.074826 3.042003 12 H 5.088847 5.363855 4.255983 1.073435 2.415724 13 C 1.316343 3.143833 3.281664 4.663713 2.839530 14 H 1.076859 2.565074 2.439246 5.215544 3.807607 15 H 2.085267 4.042825 4.151612 5.585614 3.633746 16 H 2.101000 3.453224 3.675905 4.263957 2.487916 11 12 13 14 15 11 H 0.000000 12 H 1.824646 0.000000 13 C 5.384480 5.226944 0.000000 14 H 5.771983 5.836042 2.062429 0.000000 15 H 6.372996 6.038164 1.073260 2.389514 0.000000 16 H 4.986609 4.827108 1.073016 3.039755 1.820195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505742 -0.597012 0.672602 2 6 0 -0.660143 -1.099320 -0.211832 3 6 0 1.307977 0.483825 -0.013808 4 1 0 1.156880 -1.432896 0.904761 5 1 0 0.110492 -0.228634 1.613461 6 6 0 -1.790290 -0.112631 -0.427641 7 1 0 -1.081019 -1.999461 0.231007 8 1 0 -0.257769 -1.388901 -1.178005 9 6 0 2.589912 0.386436 -0.296416 10 1 0 0.764381 1.366605 -0.296781 11 1 0 3.165804 -0.481998 -0.032935 12 1 0 3.119362 1.173302 -0.799197 13 6 0 -2.002061 1.006428 0.232372 14 1 0 -2.486870 -0.398621 -1.197455 15 1 0 -2.846606 1.630825 0.011557 16 1 0 -1.351474 1.353416 1.011924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2262587 1.9958828 1.7597198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5988201976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002953 -0.004955 0.005163 Ang= 0.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998543 0.053212 0.003401 0.008335 Ang= 6.19 deg. Keep R1 ints in memory in canonical form, NReq=4723217. 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. SCF Done: E(RHF) = -231.689535399 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000045016 0.000528190 0.000626593 2 6 -0.000673577 -0.000468350 -0.000147148 3 6 0.000399472 -0.000904650 -0.000008607 4 1 0.000421021 0.000124974 0.000325056 5 1 -0.000001331 0.000328431 -0.000361862 6 6 0.000248519 -0.000399240 -0.000177072 7 1 -0.000134949 0.000043594 -0.000213562 8 1 -0.000040865 0.000228164 0.000159987 9 6 -0.000454454 0.000164353 -0.000199121 10 1 0.000016400 -0.000381120 -0.000272414 11 1 0.000101010 -0.000162445 0.000129309 12 1 -0.000039033 -0.000033311 -0.000001303 13 6 -0.000356824 0.000212100 0.000267015 14 1 -0.000030361 0.000001338 -0.000110568 15 1 0.000142380 0.000260738 -0.000168076 16 1 0.000357576 0.000457236 0.000151772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904650 RMS 0.000308335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002221120 RMS 0.000507299 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 DE= -9.20D-05 DEPred=-7.29D-03 R= 1.26D-02 Trust test= 1.26D-02 RLast= 4.81D-01 DXMaxT set to 4.61D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00040 0.00195 0.00681 0.01670 0.02338 Eigenvalues --- 0.02605 0.02762 0.02958 0.03330 0.04390 Eigenvalues --- 0.04884 0.05586 0.06338 0.07283 0.10437 Eigenvalues --- 0.13045 0.14419 0.14872 0.15924 0.16010 Eigenvalues --- 0.16038 0.16157 0.18131 0.19772 0.21863 Eigenvalues --- 0.23401 0.26472 0.31665 0.34804 0.35895 Eigenvalues --- 0.36526 0.37048 0.37196 0.37226 0.37231 Eigenvalues --- 0.37241 0.37267 0.38078 0.43333 0.54048 Eigenvalues --- 0.56176 0.65814 RFO step: Lambda=-2.40573033D-04 EMin= 3.97150546D-04 Quartic linear search produced a step of -0.31368. Iteration 1 RMS(Cart)= 0.08405345 RMS(Int)= 0.00270763 Iteration 2 RMS(Cart)= 0.00372723 RMS(Int)= 0.00004687 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00004653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92378 -0.00050 -0.00163 -0.02485 -0.02648 2.89730 R2 2.85527 0.00029 -0.00031 0.00278 0.00247 2.85774 R3 2.04979 -0.00029 0.00009 0.00042 0.00051 2.05031 R4 2.05028 0.00041 0.00032 0.00426 0.00459 2.05487 R5 2.86427 0.00037 0.00141 0.00475 0.00616 2.87043 R6 2.05581 0.00007 0.00000 0.00065 0.00064 2.05645 R7 2.05212 -0.00015 -0.00074 -0.00143 -0.00217 2.04994 R8 2.48749 0.00022 -0.00002 -0.00033 -0.00035 2.48715 R9 2.03079 -0.00043 0.00022 0.00166 0.00188 2.03267 R10 2.48753 0.00060 0.00028 0.00084 0.00112 2.48865 R11 2.03497 -0.00009 -0.00029 -0.00072 -0.00102 2.03395 R12 2.03113 0.00000 0.00001 0.00026 0.00028 2.03140 R13 2.02850 0.00004 0.00002 0.00019 0.00021 2.02871 R14 2.02817 0.00008 0.00017 0.00154 0.00170 2.02987 R15 2.02771 -0.00035 0.00000 -0.00197 -0.00198 2.02573 A1 1.95265 0.00096 0.00035 0.01315 0.01347 1.96612 A2 1.90129 -0.00067 0.00013 0.00439 0.00450 1.90579 A3 1.90861 -0.00024 0.00086 0.00860 0.00953 1.91814 A4 1.90684 -0.00050 0.00113 -0.00304 -0.00203 1.90481 A5 1.92250 0.00025 -0.00183 -0.01402 -0.01593 1.90657 A6 1.86997 0.00016 -0.00067 -0.00992 -0.01067 1.85930 A7 2.01741 0.00222 -0.00069 0.01551 0.01480 2.03221 A8 1.90441 -0.00064 -0.00021 -0.00070 -0.00088 1.90354 A9 1.89226 -0.00065 0.00046 0.01112 0.01162 1.90387 A10 1.88402 -0.00090 0.00077 -0.00781 -0.00709 1.87693 A11 1.89990 -0.00050 -0.00078 -0.01367 -0.01458 1.88531 A12 1.85967 0.00036 0.00055 -0.00624 -0.00577 1.85390 A13 2.16722 0.00017 0.00170 0.01186 0.01351 2.18073 A14 2.02492 0.00009 -0.00221 -0.01114 -0.01341 2.01151 A15 2.09078 -0.00026 0.00055 -0.00033 0.00015 2.09093 A16 2.21677 0.00147 -0.00126 0.01721 0.01593 2.23270 A17 1.99458 -0.00078 0.00154 -0.00858 -0.00706 1.98752 A18 2.07162 -0.00069 -0.00033 -0.00886 -0.00921 2.06240 A19 2.12816 0.00010 0.00043 0.00422 0.00465 2.13281 A20 2.12547 -0.00002 -0.00019 -0.00176 -0.00196 2.12352 A21 2.02954 -0.00008 -0.00024 -0.00245 -0.00269 2.02685 A22 2.11533 -0.00021 -0.00003 -0.00441 -0.00444 2.11089 A23 2.14318 0.00046 0.00075 0.01286 0.01361 2.15679 A24 2.02467 -0.00025 -0.00072 -0.00844 -0.00916 2.01551 D1 -1.21006 -0.00090 0.00303 -0.09465 -0.09166 -1.30172 D2 2.94662 -0.00078 0.00267 -0.09477 -0.09212 2.85450 D3 0.92780 -0.00051 0.00188 -0.09305 -0.09114 0.83666 D4 2.96313 -0.00043 0.00130 -0.10221 -0.10097 2.86216 D5 0.83663 -0.00031 0.00094 -0.10233 -0.10143 0.73520 D6 -1.18220 -0.00004 0.00014 -0.10061 -0.10045 -1.28265 D7 0.92470 -0.00011 0.00154 -0.09764 -0.09610 0.82860 D8 -1.20180 0.00002 0.00118 -0.09776 -0.09656 -1.29836 D9 3.06256 0.00029 0.00039 -0.09604 -0.09558 2.96698 D10 -2.08528 0.00025 -0.00922 -0.07987 -0.08910 -2.17438 D11 1.03119 0.00035 -0.00720 -0.06161 -0.06887 0.96232 D12 0.02149 -0.00031 -0.00806 -0.06793 -0.07601 -0.05452 D13 3.13796 -0.00021 -0.00604 -0.04967 -0.05578 3.08219 D14 2.07110 -0.00027 -0.00928 -0.08998 -0.09914 1.97196 D15 -1.09562 -0.00017 -0.00725 -0.07171 -0.07891 -1.17452 D16 -0.22902 -0.00028 -0.06224 0.16108 0.09880 -0.13021 D17 2.93529 0.00003 -0.05991 0.17321 0.11327 3.04856 D18 1.90835 -0.00029 -0.06239 0.16479 0.10233 2.01069 D19 -1.21052 0.00002 -0.06007 0.17692 0.11680 -1.09373 D20 -2.36282 -0.00060 -0.06174 0.14620 0.08455 -2.27826 D21 0.80149 -0.00029 -0.05942 0.15833 0.09902 0.90051 D22 -0.02185 0.00024 0.00234 0.01973 0.02211 0.00026 D23 3.12507 0.00007 0.00199 0.01727 0.01930 -3.13882 D24 -3.13742 0.00013 0.00027 0.00096 0.00119 -3.13623 D25 0.00949 -0.00004 -0.00008 -0.00150 -0.00163 0.00787 D26 -3.12344 0.00045 0.00138 0.00855 0.00993 -3.11351 D27 0.02260 -0.00012 0.00166 0.00429 0.00594 0.02853 D28 -0.00546 0.00013 -0.00100 -0.00403 -0.00503 -0.01048 D29 3.14058 -0.00045 -0.00073 -0.00830 -0.00902 3.13156 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.228665 0.001800 NO RMS Displacement 0.083713 0.001200 NO Predicted change in Energy=-1.488490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382835 0.943723 -0.251792 2 6 0 0.979881 1.158212 0.417281 3 6 0 -1.390936 0.299706 0.673347 4 1 0 -0.254955 0.318408 -1.129174 5 1 0 -0.775965 1.894390 -0.604060 6 6 0 1.068248 2.292918 1.423207 7 1 0 1.728143 1.342150 -0.351164 8 1 0 1.277600 0.242655 0.917154 9 6 0 -2.051675 -0.808655 0.414144 10 1 0 -1.550711 0.811718 1.605724 11 1 0 -1.918439 -1.353915 -0.502647 12 1 0 -2.759005 -1.218938 1.109743 13 6 0 0.157850 3.204073 1.697607 14 1 0 2.014137 2.349976 1.933606 15 1 0 0.349872 3.977305 2.418064 16 1 0 -0.808456 3.234869 1.234545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533186 0.000000 3 C 1.512252 2.534438 0.000000 4 H 1.084975 2.149794 2.130701 0.000000 5 H 1.087388 2.160576 2.133770 1.740953 0.000000 6 C 2.594531 1.518964 3.253117 3.487722 2.769432 7 H 2.150546 1.088227 3.444556 2.363477 2.576719 8 H 2.148250 1.084784 2.680258 2.557718 3.042935 9 C 2.509845 3.613711 1.316141 2.623034 3.157630 10 H 2.198118 2.817152 1.075644 3.066269 2.579836 11 H 2.774914 3.944276 2.096589 2.440570 3.444854 12 H 3.489565 4.484375 2.090056 3.694111 4.069691 13 C 3.033427 2.549611 3.447200 4.060561 2.808015 14 H 3.535391 2.188430 4.169698 4.319336 3.798944 15 H 4.107020 3.513877 4.427097 5.131885 3.839177 16 H 2.764001 2.859820 3.044570 3.794637 2.275611 6 7 8 9 10 6 C 0.000000 7 H 2.118446 0.000000 8 H 2.122144 1.737962 0.000000 9 C 4.513522 4.415731 3.527371 0.000000 10 H 3.014334 3.855081 2.966025 2.072785 0.000000 11 H 5.092014 4.537541 3.844417 1.074973 3.044736 12 H 5.203773 5.369164 4.297386 1.073549 2.414444 13 C 1.316937 3.182772 3.260819 4.757232 2.941255 14 H 1.076322 2.513499 2.452847 5.368104 3.896393 15 H 2.083978 4.063533 4.130499 5.717389 3.780615 16 H 2.108289 3.539942 3.661381 4.309146 2.561323 11 12 13 14 15 11 H 0.000000 12 H 1.823341 0.000000 13 C 5.470589 5.330727 0.000000 14 H 5.926153 6.016542 2.056935 0.000000 15 H 6.488274 6.194979 1.074160 2.377536 0.000000 16 H 5.030590 4.863807 1.071971 3.039532 1.814843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504372 -0.571344 0.648347 2 6 0 -0.660576 -1.082249 -0.207534 3 6 0 1.346002 0.459814 -0.069481 4 1 0 1.133098 -1.408991 0.931581 5 1 0 0.124489 -0.143143 1.572871 6 6 0 -1.836548 -0.136903 -0.382647 7 1 0 -1.042720 -2.004233 0.226227 8 1 0 -0.289285 -1.342155 -1.193103 9 6 0 2.646101 0.374619 -0.255796 10 1 0 0.806606 1.310826 -0.446099 11 1 0 3.222238 -0.460410 0.099674 12 1 0 3.192885 1.140745 -0.772116 13 6 0 -2.043763 1.017004 0.217257 14 1 0 -2.588763 -0.498507 -1.062268 15 1 0 -2.934201 1.586685 0.026460 16 1 0 -1.357870 1.453544 0.915902 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5144012 1.9274117 1.7032730 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7690543631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011641 -0.000204 0.000193 Ang= 1.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723203. 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. SCF Done: E(RHF) = -231.689274669 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.007868888 -0.000495589 -0.003667242 2 6 0.005312627 0.002779790 0.003688771 3 6 0.000906202 0.001501604 0.001368852 4 1 0.000512857 -0.000551064 0.000612166 5 1 0.001713027 -0.000000285 0.000422679 6 6 -0.000641768 0.000634687 -0.002222315 7 1 -0.000227668 0.000529031 0.000168071 8 1 -0.000080379 -0.001663757 -0.000281370 9 6 0.000166362 -0.000190685 -0.000214126 10 1 -0.000419972 -0.000723380 0.000087681 11 1 0.000271306 0.000407573 -0.000060650 12 1 0.000173839 -0.000037551 0.000108721 13 6 -0.000091589 0.000183859 0.000772642 14 1 0.000342506 -0.000962930 0.000538852 15 1 0.000195646 -0.000437175 -0.000165396 16 1 -0.000264107 -0.000974126 -0.001157337 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868888 RMS 0.001760897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004638003 RMS 0.001076681 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 15 14 DE= 2.61D-04 DEPred=-1.49D-04 R=-1.75D+00 Trust test=-1.75D+00 RLast= 4.35D-01 DXMaxT set to 2.31D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00206 0.00656 0.01708 0.02464 Eigenvalues --- 0.02726 0.02761 0.02948 0.03585 0.04330 Eigenvalues --- 0.05151 0.05524 0.06156 0.09500 0.10632 Eigenvalues --- 0.13138 0.14468 0.15451 0.15943 0.16007 Eigenvalues --- 0.16039 0.16157 0.18854 0.21720 0.22686 Eigenvalues --- 0.23385 0.27065 0.31677 0.34838 0.35899 Eigenvalues --- 0.36426 0.37065 0.37205 0.37231 0.37234 Eigenvalues --- 0.37239 0.37297 0.38116 0.42520 0.52928 Eigenvalues --- 0.54966 0.66436 RFO step: Lambda=-1.59885936D-04 EMin= 1.19127857D-03 Quartic linear search produced a step of -0.74012. Iteration 1 RMS(Cart)= 0.08753112 RMS(Int)= 0.00476844 Iteration 2 RMS(Cart)= 0.00683585 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00003022 RMS(Int)= 0.00001620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 0.00464 0.01960 0.00426 0.02386 2.92116 R2 2.85774 -0.00035 -0.00183 -0.00102 -0.00285 2.85489 R3 2.05031 -0.00012 -0.00038 -0.00072 -0.00110 2.04920 R4 2.05487 -0.00076 -0.00339 0.00014 -0.00325 2.05162 R5 2.87043 -0.00267 -0.00456 0.00084 -0.00372 2.86671 R6 2.05645 -0.00019 -0.00048 -0.00055 -0.00103 2.05542 R7 2.04994 0.00125 0.00161 -0.00056 0.00105 2.05099 R8 2.48715 -0.00043 0.00026 -0.00010 0.00015 2.48730 R9 2.03267 -0.00021 -0.00139 -0.00069 -0.00209 2.03059 R10 2.48865 -0.00085 -0.00083 0.00012 -0.00071 2.48794 R11 2.03395 0.00051 0.00075 -0.00035 0.00041 2.03436 R12 2.03140 -0.00012 -0.00020 -0.00011 -0.00031 2.03109 R13 2.02871 -0.00003 -0.00016 0.00006 -0.00010 2.02861 R14 2.02987 -0.00039 -0.00126 -0.00006 -0.00132 2.02855 R15 2.02573 0.00071 0.00146 0.00010 0.00156 2.02730 A1 1.96612 -0.00162 -0.00997 -0.00073 -0.01071 1.95541 A2 1.90579 0.00017 -0.00333 -0.00648 -0.00986 1.89594 A3 1.91814 -0.00072 -0.00705 0.00094 -0.00611 1.91204 A4 1.90481 0.00050 0.00150 -0.00156 -0.00013 1.90468 A5 1.90657 0.00149 0.01179 0.00586 0.01768 1.92425 A6 1.85930 0.00028 0.00790 0.00210 0.00999 1.86928 A7 2.03221 -0.00296 -0.01096 -0.00217 -0.01313 2.01908 A8 1.90354 0.00114 0.00065 -0.00228 -0.00164 1.90190 A9 1.90387 -0.00014 -0.00860 -0.00241 -0.01099 1.89288 A10 1.87693 0.00064 0.00525 0.00135 0.00657 1.88350 A11 1.88531 0.00177 0.01079 0.00364 0.01442 1.89974 A12 1.85390 -0.00023 0.00427 0.00239 0.00663 1.86054 A13 2.18073 -0.00179 -0.01000 -0.00071 -0.01070 2.17004 A14 2.01151 0.00171 0.00992 0.00090 0.01084 2.02235 A15 2.09093 0.00007 -0.00011 -0.00020 -0.00031 2.09062 A16 2.23270 -0.00260 -0.01179 -0.00338 -0.01515 2.21754 A17 1.98752 0.00069 0.00523 0.00352 0.00877 1.99629 A18 2.06240 0.00192 0.00682 -0.00028 0.00656 2.06896 A19 2.13281 -0.00060 -0.00344 -0.00055 -0.00399 2.12882 A20 2.12352 0.00022 0.00145 0.00013 0.00158 2.12509 A21 2.02685 0.00037 0.00199 0.00043 0.00241 2.02927 A22 2.11089 0.00048 0.00329 0.00008 0.00335 2.11424 A23 2.15679 -0.00161 -0.01007 -0.00098 -0.01107 2.14572 A24 2.01551 0.00113 0.00678 0.00091 0.00767 2.02318 D1 -1.30172 -0.00017 0.06784 -0.01276 0.05511 -1.24661 D2 2.85450 0.00019 0.06818 -0.01116 0.05704 2.91155 D3 0.83666 -0.00008 0.06745 -0.01144 0.05604 0.89271 D4 2.86216 0.00014 0.07473 -0.00574 0.06897 2.93113 D5 0.73520 0.00050 0.07507 -0.00415 0.07090 0.80610 D6 -1.28265 0.00023 0.07434 -0.00442 0.06990 -1.21274 D7 0.82860 0.00011 0.07112 -0.00507 0.06605 0.89465 D8 -1.29836 0.00048 0.07147 -0.00347 0.06798 -1.23038 D9 2.96698 0.00020 0.07074 -0.00375 0.06698 3.03396 D10 -2.17438 0.00000 0.06595 0.01338 0.07933 -2.09506 D11 0.96232 -0.00022 0.05097 0.01274 0.06372 1.02604 D12 -0.05452 -0.00050 0.05626 0.00358 0.05983 0.00531 D13 3.08219 -0.00072 0.04128 0.00294 0.04422 3.12641 D14 1.97196 0.00095 0.07338 0.00849 0.08186 2.05382 D15 -1.17452 0.00073 0.05840 0.00785 0.06625 -1.10827 D16 -0.13021 -0.00022 -0.07313 -0.09227 -0.16539 -0.29561 D17 3.04856 -0.00069 -0.08383 -0.08783 -0.17167 2.87688 D18 2.01069 -0.00027 -0.07574 -0.09571 -0.17145 1.83923 D19 -1.09373 -0.00074 -0.08644 -0.09127 -0.17773 -1.27146 D20 -2.27826 0.00065 -0.06258 -0.09046 -0.15302 -2.43128 D21 0.90051 0.00018 -0.07328 -0.08603 -0.15930 0.74121 D22 0.00026 -0.00015 -0.01636 0.00261 -0.01376 -0.01349 D23 -3.13882 -0.00028 -0.01428 -0.00586 -0.02015 3.12422 D24 -3.13623 0.00007 -0.00088 0.00327 0.00240 -3.13384 D25 0.00787 -0.00006 0.00120 -0.00520 -0.00399 0.00387 D26 -3.11351 -0.00029 -0.00735 0.01003 0.00269 -3.11083 D27 0.02853 -0.00038 -0.00439 -0.00458 -0.00897 0.01957 D28 -0.01048 0.00018 0.00372 0.00550 0.00921 -0.00127 D29 3.13156 0.00008 0.00668 -0.00911 -0.00244 3.12912 Item Value Threshold Converged? Maximum Force 0.004638 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.290447 0.001800 NO RMS Displacement 0.088159 0.001200 NO Predicted change in Energy=-1.237718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415303 0.969565 -0.263465 2 6 0 0.969595 1.166527 0.394405 3 6 0 -1.404176 0.324906 0.679345 4 1 0 -0.296712 0.340430 -1.138697 5 1 0 -0.793588 1.927255 -0.607566 6 6 0 1.044006 2.243388 1.460292 7 1 0 1.696481 1.409011 -0.377535 8 1 0 1.281398 0.221748 0.828149 9 6 0 -2.006745 -0.822991 0.452005 10 1 0 -1.592523 0.854420 1.595193 11 1 0 -1.838903 -1.385340 -0.448442 12 1 0 -2.691593 -1.251396 1.159000 13 6 0 0.179626 3.214308 1.668839 14 1 0 1.923805 2.196277 2.078893 15 1 0 0.341295 3.945765 2.437703 16 1 0 -0.713907 3.334721 1.087465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545810 0.000000 3 C 1.510744 2.534621 0.000000 4 H 1.084391 2.153224 2.128848 0.000000 5 H 1.085668 2.165979 2.143940 1.745565 0.000000 6 C 2.592980 1.516997 3.206875 3.489057 2.784373 7 H 2.160036 1.087683 3.450559 2.386221 2.553808 8 H 2.151661 1.085340 2.691671 2.524480 3.045586 9 C 2.501568 3.580517 1.316222 2.609233 3.187208 10 H 2.203115 2.846709 1.074540 3.068789 2.577095 11 H 2.757976 3.887169 2.094238 2.415179 3.477253 12 H 3.483902 4.453679 2.090990 3.680867 4.102073 13 C 3.021028 2.538038 3.440373 4.045779 2.790281 14 H 3.530281 2.192806 4.066475 4.327557 3.830621 15 H 4.089807 3.506278 4.387381 5.118215 3.825704 16 H 2.740099 2.831179 3.114807 3.754414 2.204641 6 7 8 9 10 6 C 0.000000 7 H 2.121207 0.000000 8 H 2.131428 1.742286 0.000000 9 C 4.441442 4.402710 3.470569 0.000000 10 H 2.983072 3.875149 3.041061 2.071754 0.000000 11 H 5.012195 4.506925 3.734795 1.074808 3.041985 12 H 5.124353 5.356669 4.250208 1.073494 2.415094 13 C 1.316560 3.122114 3.297889 4.749808 2.952119 14 H 1.076537 2.589499 2.424007 5.216509 3.794616 15 H 2.084999 4.024577 4.164464 5.674268 3.742445 16 H 2.102443 3.415342 3.706627 4.400206 2.679860 11 12 13 14 15 11 H 0.000000 12 H 1.824525 0.000000 13 C 5.451064 5.333511 0.000000 14 H 5.776969 5.833913 2.060750 0.000000 15 H 6.442343 6.151745 1.073461 2.386166 0.000000 16 H 5.089558 4.994880 1.072798 3.039162 1.819332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505228 -0.554598 0.679435 2 6 0 -0.647397 -1.088157 -0.201643 3 6 0 1.331550 0.487042 -0.037869 4 1 0 1.143775 -1.386414 0.955559 5 1 0 0.099582 -0.144475 1.599177 6 6 0 -1.790659 -0.121231 -0.445127 7 1 0 -1.058834 -1.983698 0.258554 8 1 0 -0.235728 -1.392467 -1.158663 9 6 0 2.620071 0.373822 -0.281460 10 1 0 0.799135 1.357525 -0.374663 11 1 0 3.185443 -0.484505 0.032930 12 1 0 3.164249 1.133866 -0.809279 13 6 0 -2.063449 0.972280 0.235424 14 1 0 -2.446375 -0.402382 -1.251304 15 1 0 -2.918434 1.575871 -0.003320 16 1 0 -1.464874 1.311731 1.058453 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4253354 1.9434104 1.7356266 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0883375695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007250 0.002791 -0.003231 Ang= 0.96 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004759 0.002913 -0.003468 Ang= -0.75 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689581013 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000375056 -0.000157137 -0.000590241 2 6 -0.000240795 0.000378795 0.000726524 3 6 0.000409853 0.000438400 0.000209132 4 1 0.000036294 0.000054964 -0.000174423 5 1 0.000153186 -0.000389767 -0.000044701 6 6 -0.000173544 -0.000355939 -0.000305624 7 1 0.000198026 0.000090736 -0.000106213 8 1 0.000017004 -0.000001010 0.000045590 9 6 0.000222630 -0.000307995 0.000110815 10 1 0.000014692 0.000217291 0.000176400 11 1 -0.000105265 0.000046211 -0.000061509 12 1 -0.000146329 0.000094233 -0.000116020 13 6 0.000099532 0.000500987 -0.000262510 14 1 0.000154007 -0.000246455 -0.000010839 15 1 -0.000069936 -0.000111251 0.000067965 16 1 -0.000194299 -0.000252062 0.000335653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726524 RMS 0.000254814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819168 RMS 0.000217051 Search for a local minimum. Step number 16 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 11 12 15 14 16 DE= -4.56D-05 DEPred=-1.24D-04 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.88D-01 DXMaxT set to 2.31D-01 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00225 0.00817 0.01759 0.02462 Eigenvalues --- 0.02731 0.02769 0.03280 0.03809 0.04447 Eigenvalues --- 0.05077 0.05557 0.06130 0.08424 0.10546 Eigenvalues --- 0.13053 0.14469 0.15653 0.15943 0.16009 Eigenvalues --- 0.16056 0.16163 0.18758 0.22031 0.22573 Eigenvalues --- 0.23862 0.26529 0.31802 0.34816 0.35913 Eigenvalues --- 0.36499 0.37164 0.37226 0.37231 0.37242 Eigenvalues --- 0.37285 0.37321 0.38295 0.41959 0.52156 Eigenvalues --- 0.54714 0.66531 RFO step: Lambda=-1.91690237D-05 EMin= 1.63840683D-03 Quartic linear search produced a step of -0.38566. Iteration 1 RMS(Cart)= 0.02826353 RMS(Int)= 0.00044615 Iteration 2 RMS(Cart)= 0.00062810 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92116 0.00002 0.00101 -0.00077 0.00024 2.92140 R2 2.85489 -0.00027 0.00015 -0.00019 -0.00005 2.85485 R3 2.04920 0.00011 0.00023 -0.00003 0.00020 2.04940 R4 2.05162 -0.00038 -0.00052 0.00007 -0.00045 2.05117 R5 2.86671 -0.00046 -0.00094 -0.00061 -0.00155 2.86515 R6 2.05542 0.00023 0.00015 0.00014 0.00029 2.05571 R7 2.05099 0.00002 0.00043 0.00006 0.00049 2.05149 R8 2.48730 0.00017 0.00007 0.00021 0.00028 2.48758 R9 2.03059 0.00025 0.00008 0.00012 0.00020 2.03079 R10 2.48794 0.00023 -0.00016 0.00048 0.00032 2.48826 R11 2.03436 0.00013 0.00023 0.00015 0.00038 2.03474 R12 2.03109 0.00001 0.00001 -0.00001 0.00000 2.03109 R13 2.02861 -0.00002 -0.00004 0.00001 -0.00004 2.02857 R14 2.02855 -0.00004 -0.00015 0.00006 -0.00009 2.02846 R15 2.02730 -0.00005 0.00016 -0.00026 -0.00010 2.02719 A1 1.95541 -0.00082 -0.00106 0.00028 -0.00078 1.95463 A2 1.89594 0.00022 0.00206 -0.00142 0.00065 1.89658 A3 1.91204 0.00024 -0.00132 0.00000 -0.00131 1.91072 A4 1.90468 0.00048 0.00083 0.00015 0.00098 1.90566 A5 1.92425 0.00010 -0.00067 0.00111 0.00044 1.92469 A6 1.86928 -0.00020 0.00026 -0.00018 0.00008 1.86936 A7 2.01908 0.00020 -0.00065 0.00268 0.00204 2.02112 A8 1.90190 -0.00012 0.00097 -0.00112 -0.00015 1.90175 A9 1.89288 0.00009 -0.00024 0.00033 0.00009 1.89297 A10 1.88350 0.00006 0.00020 -0.00149 -0.00129 1.88221 A11 1.89974 -0.00027 0.00006 -0.00049 -0.00043 1.89931 A12 1.86054 0.00002 -0.00033 -0.00012 -0.00046 1.86008 A13 2.17004 -0.00002 -0.00109 0.00058 -0.00051 2.16953 A14 2.02235 -0.00011 0.00099 -0.00016 0.00083 2.02318 A15 2.09062 0.00013 0.00006 -0.00036 -0.00030 2.09033 A16 2.21754 0.00033 -0.00030 0.00223 0.00193 2.21948 A17 1.99629 -0.00042 -0.00066 -0.00188 -0.00254 1.99375 A18 2.06896 0.00010 0.00102 -0.00034 0.00069 2.06965 A19 2.12882 0.00001 -0.00025 0.00023 -0.00003 2.12879 A20 2.12509 0.00002 0.00015 -0.00005 0.00009 2.12519 A21 2.02927 -0.00002 0.00011 -0.00017 -0.00006 2.02920 A22 2.11424 -0.00002 0.00042 -0.00050 -0.00008 2.11416 A23 2.14572 0.00004 -0.00098 0.00098 0.00000 2.14572 A24 2.02318 -0.00001 0.00058 -0.00044 0.00013 2.02331 D1 -1.24661 0.00040 0.01409 -0.01237 0.00172 -1.24489 D2 2.91155 0.00027 0.01353 -0.01143 0.00210 2.91364 D3 0.89271 0.00026 0.01353 -0.01086 0.00267 0.89538 D4 2.93113 0.00017 0.01234 -0.01179 0.00055 2.93168 D5 0.80610 0.00004 0.01177 -0.01084 0.00093 0.80703 D6 -1.21274 0.00003 0.01178 -0.01028 0.00150 -1.21124 D7 0.89465 0.00014 0.01159 -0.01077 0.00082 0.89547 D8 -1.23038 0.00001 0.01102 -0.00983 0.00120 -1.22919 D9 3.03396 0.00000 0.01103 -0.00926 0.00177 3.03573 D10 -2.09506 -0.00014 0.00377 -0.01349 -0.00972 -2.10478 D11 1.02604 -0.00008 0.00199 -0.01032 -0.00834 1.01770 D12 0.00531 -0.00006 0.00624 -0.01499 -0.00875 -0.00344 D13 3.12641 0.00000 0.00446 -0.01182 -0.00736 3.11904 D14 2.05382 0.00005 0.00667 -0.01448 -0.00781 2.04601 D15 -1.10827 0.00011 0.00488 -0.01131 -0.00643 -1.11470 D16 -0.29561 0.00022 0.02568 0.02738 0.05306 -0.24255 D17 2.87688 0.00010 0.02252 0.02703 0.04955 2.92644 D18 1.83923 0.00025 0.02666 0.02661 0.05327 1.89250 D19 -1.27146 0.00013 0.02350 0.02626 0.04976 -1.22170 D20 -2.43128 0.00017 0.02641 0.02542 0.05182 -2.37946 D21 0.74121 0.00005 0.02325 0.02507 0.04832 0.78953 D22 -0.01349 -0.00008 -0.00322 0.00242 -0.00080 -0.01429 D23 3.12422 0.00021 0.00033 0.00449 0.00482 3.12904 D24 -3.13384 -0.00014 -0.00138 -0.00087 -0.00225 -3.13608 D25 0.00387 0.00015 0.00217 0.00120 0.00337 0.00724 D26 -3.11083 -0.00018 -0.00487 -0.00137 -0.00623 -3.11706 D27 0.01957 0.00033 0.00117 0.00238 0.00355 0.02312 D28 -0.00127 -0.00007 -0.00161 -0.00103 -0.00264 -0.00392 D29 3.12912 0.00045 0.00442 0.00272 0.00714 3.13626 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.099314 0.001800 NO RMS Displacement 0.028220 0.001200 NO Predicted change in Energy=-2.654558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404889 0.964910 -0.269632 2 6 0 0.976755 1.164830 0.394460 3 6 0 -1.400963 0.334840 0.675417 4 1 0 -0.283654 0.326029 -1.137542 5 1 0 -0.776812 1.920354 -0.625946 6 6 0 1.050834 2.251147 1.449549 7 1 0 1.708784 1.397786 -0.375768 8 1 0 1.283935 0.223264 0.839009 9 6 0 -2.013677 -0.808834 0.453099 10 1 0 -1.587149 0.871334 1.587764 11 1 0 -1.850086 -1.377032 -0.444453 12 1 0 -2.706805 -1.225191 1.159192 13 6 0 0.163607 3.195829 1.682321 14 1 0 1.951268 2.233399 2.039695 15 1 0 0.325739 3.933763 2.444807 16 1 0 -0.754132 3.282167 1.133613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545939 0.000000 3 C 1.510719 2.534041 0.000000 4 H 1.084497 2.153891 2.129619 0.000000 5 H 1.085430 2.164958 2.144054 1.745510 0.000000 6 C 2.594054 1.516175 3.206684 3.489982 2.785209 7 H 2.160152 1.087836 3.450416 2.387210 2.552225 8 H 2.152033 1.085600 2.692190 2.524806 3.045141 9 C 2.501341 3.583499 1.316371 2.609795 3.184751 10 H 2.203728 2.843188 1.074648 3.069812 2.580233 11 H 2.757508 3.893054 2.094356 2.415471 3.472407 12 H 3.483805 4.457087 2.091161 3.681430 4.099517 13 C 3.018329 2.538652 3.412770 4.048138 2.799879 14 H 3.534619 2.190505 4.086959 4.327559 3.827017 15 H 4.088531 3.506385 4.366290 5.120578 3.833922 16 H 2.731436 2.832919 3.052060 3.757424 2.225106 6 7 8 9 10 6 C 0.000000 7 H 2.119647 0.000000 8 H 2.130588 1.742320 0.000000 9 C 4.443829 4.406007 3.476837 0.000000 10 H 2.980259 3.872439 3.037063 2.071799 0.000000 11 H 5.016599 4.513301 3.745706 1.074808 3.042070 12 H 5.127288 5.360367 4.257528 1.073475 2.415102 13 C 1.316730 3.139468 3.286708 4.721110 2.911592 14 H 1.076740 2.567394 2.434671 5.243401 3.818358 15 H 2.085065 4.037281 4.155060 5.650840 3.711083 16 H 2.102550 3.448923 3.687464 4.334263 2.590808 11 12 13 14 15 11 H 0.000000 12 H 1.824473 0.000000 13 C 5.430395 5.297014 0.000000 14 H 5.801422 5.868115 2.061485 0.000000 15 H 6.425464 6.120779 1.073414 2.386985 0.000000 16 H 5.039796 4.912216 1.072744 3.039751 1.819321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505926 -0.570311 0.673480 2 6 0 -0.654135 -1.090744 -0.205914 3 6 0 1.325298 0.482235 -0.035780 4 1 0 1.146722 -1.405913 0.932871 5 1 0 0.106708 -0.173924 1.601737 6 6 0 -1.799299 -0.122323 -0.428501 7 1 0 -1.062886 -1.992215 0.245374 8 1 0 -0.250106 -1.382982 -1.170220 9 6 0 2.613964 0.377263 -0.283071 10 1 0 0.788661 1.354168 -0.362309 11 1 0 3.184070 -0.481023 0.022766 12 1 0 3.154498 1.146621 -0.801007 13 6 0 -2.038638 0.991737 0.231320 14 1 0 -2.486237 -0.420526 -1.202168 15 1 0 -2.896112 1.596885 0.006035 16 1 0 -1.404014 1.351765 1.017712 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3724758 1.9584747 1.7385861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2079415049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001284 -0.001525 0.001695 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689613832 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000002879 -0.000040165 -0.000037576 2 6 -0.000176631 0.000245649 0.000211648 3 6 0.000050501 0.000026976 0.000021614 4 1 0.000025395 0.000032524 -0.000003953 5 1 0.000023802 -0.000082825 -0.000052434 6 6 -0.000259918 -0.000132753 -0.000177884 7 1 0.000108145 0.000031943 -0.000084019 8 1 0.000074521 0.000023251 0.000067172 9 6 -0.000044795 0.000038491 -0.000022489 10 1 0.000034941 0.000009469 0.000034983 11 1 0.000006063 -0.000014750 0.000001979 12 1 0.000011851 -0.000012421 -0.000000332 13 6 0.000018028 -0.000049060 0.000109001 14 1 0.000052537 -0.000123645 -0.000023184 15 1 0.000051011 0.000048757 -0.000070727 16 1 0.000027428 -0.000001442 0.000026199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259918 RMS 0.000085868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285429 RMS 0.000076541 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 14 16 17 DE= -3.28D-05 DEPred=-2.65D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.8787D-01 3.8184D-01 Trust test= 1.24D+00 RLast= 1.27D-01 DXMaxT set to 3.82D-01 ITU= 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00238 0.00732 0.01767 0.02466 Eigenvalues --- 0.02732 0.02772 0.03520 0.03779 0.04438 Eigenvalues --- 0.05059 0.05529 0.06025 0.08620 0.10591 Eigenvalues --- 0.13049 0.14368 0.15678 0.15948 0.16009 Eigenvalues --- 0.16046 0.16149 0.18774 0.22103 0.22804 Eigenvalues --- 0.23806 0.26559 0.31751 0.34517 0.35806 Eigenvalues --- 0.36331 0.37152 0.37229 0.37232 0.37244 Eigenvalues --- 0.37290 0.37314 0.38294 0.40082 0.49782 Eigenvalues --- 0.54637 0.66665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.88457173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00910 -0.00910 Iteration 1 RMS(Cart)= 0.00354092 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92140 -0.00006 0.00000 -0.00035 -0.00035 2.92105 R2 2.85485 -0.00004 0.00000 -0.00018 -0.00018 2.85466 R3 2.04940 -0.00001 0.00000 0.00001 0.00001 2.04941 R4 2.05117 -0.00006 0.00000 -0.00008 -0.00009 2.05108 R5 2.86515 -0.00029 -0.00001 -0.00039 -0.00041 2.86475 R6 2.05571 0.00014 0.00000 0.00029 0.00030 2.05601 R7 2.05149 0.00003 0.00000 0.00000 0.00001 2.05149 R8 2.48758 0.00001 0.00000 -0.00002 -0.00001 2.48757 R9 2.03079 0.00003 0.00000 0.00013 0.00014 2.03093 R10 2.48826 -0.00005 0.00000 -0.00007 -0.00007 2.48819 R11 2.03474 0.00003 0.00000 0.00005 0.00006 2.03480 R12 2.03109 0.00001 0.00000 0.00002 0.00002 2.03111 R13 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R14 2.02846 -0.00001 0.00000 0.00001 0.00001 2.02847 R15 2.02719 -0.00004 0.00000 -0.00004 -0.00004 2.02716 A1 1.95463 -0.00014 -0.00001 -0.00016 -0.00017 1.95446 A2 1.89658 0.00002 0.00001 0.00037 0.00038 1.89696 A3 1.91072 0.00005 -0.00001 -0.00003 -0.00004 1.91068 A4 1.90566 0.00008 0.00001 0.00069 0.00070 1.90636 A5 1.92469 0.00004 0.00000 -0.00061 -0.00060 1.92408 A6 1.86936 -0.00005 0.00000 -0.00025 -0.00025 1.86911 A7 2.02112 0.00020 0.00002 0.00030 0.00032 2.02144 A8 1.90175 -0.00004 0.00000 0.00009 0.00008 1.90184 A9 1.89297 0.00002 0.00000 0.00037 0.00037 1.89335 A10 1.88221 -0.00005 -0.00001 0.00021 0.00020 1.88241 A11 1.89931 -0.00015 0.00000 -0.00081 -0.00082 1.89849 A12 1.86008 0.00001 0.00000 -0.00021 -0.00021 1.85987 A13 2.16953 0.00000 0.00000 0.00039 0.00039 2.16991 A14 2.02318 -0.00002 0.00001 -0.00053 -0.00052 2.02265 A15 2.09033 0.00002 0.00000 0.00013 0.00013 2.09046 A16 2.21948 0.00027 0.00002 0.00063 0.00065 2.22013 A17 1.99375 -0.00027 -0.00002 -0.00081 -0.00083 1.99292 A18 2.06965 -0.00001 0.00001 0.00016 0.00017 2.06981 A19 2.12879 0.00000 0.00000 0.00011 0.00011 2.12890 A20 2.12519 0.00001 0.00000 0.00000 0.00000 2.12519 A21 2.02920 -0.00001 0.00000 -0.00010 -0.00011 2.02910 A22 2.11416 -0.00002 0.00000 0.00001 0.00001 2.11417 A23 2.14572 0.00001 0.00000 0.00004 0.00004 2.14576 A24 2.02331 0.00000 0.00000 -0.00006 -0.00006 2.02325 D1 -1.24489 0.00006 0.00002 0.00351 0.00352 -1.24136 D2 2.91364 0.00001 0.00002 0.00295 0.00297 2.91661 D3 0.89538 0.00001 0.00002 0.00294 0.00297 0.89835 D4 2.93168 0.00003 0.00001 0.00250 0.00250 2.93419 D5 0.80703 -0.00001 0.00001 0.00194 0.00195 0.80898 D6 -1.21124 -0.00001 0.00001 0.00193 0.00195 -1.20929 D7 0.89547 0.00005 0.00001 0.00260 0.00261 0.89808 D8 -1.22919 0.00000 0.00001 0.00204 0.00205 -1.22713 D9 3.03573 0.00000 0.00002 0.00204 0.00206 3.03779 D10 -2.10478 -0.00002 -0.00009 -0.00740 -0.00748 -2.11226 D11 1.01770 -0.00002 -0.00008 -0.00788 -0.00796 1.00975 D12 -0.00344 -0.00002 -0.00008 -0.00657 -0.00665 -0.01008 D13 3.11904 -0.00003 -0.00007 -0.00705 -0.00712 3.11192 D14 2.04601 -0.00001 -0.00007 -0.00681 -0.00688 2.03912 D15 -1.11470 -0.00002 -0.00006 -0.00730 -0.00736 -1.12205 D16 -0.24255 -0.00001 0.00048 -0.00335 -0.00287 -0.24542 D17 2.92644 0.00000 0.00045 -0.00272 -0.00227 2.92417 D18 1.89250 0.00003 0.00048 -0.00286 -0.00238 1.89012 D19 -1.22170 0.00005 0.00045 -0.00224 -0.00178 -1.22348 D20 -2.37946 -0.00006 0.00047 -0.00341 -0.00294 -2.38240 D21 0.78953 -0.00004 0.00044 -0.00278 -0.00234 0.78718 D22 -0.01429 0.00001 -0.00001 0.00044 0.00043 -0.01386 D23 3.12904 -0.00002 0.00004 -0.00083 -0.00078 3.12825 D24 -3.13608 0.00001 -0.00002 0.00095 0.00093 -3.13516 D25 0.00724 -0.00001 0.00003 -0.00032 -0.00029 0.00696 D26 -3.11706 0.00010 -0.00006 0.00263 0.00258 -3.11448 D27 0.02312 0.00002 0.00003 0.00003 0.00006 0.02318 D28 -0.00392 0.00008 -0.00002 0.00197 0.00194 -0.00197 D29 3.13626 -0.00001 0.00006 -0.00064 -0.00057 3.13569 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.013990 0.001800 NO RMS Displacement 0.003541 0.001200 NO Predicted change in Energy=-1.383855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403264 0.962874 -0.270120 2 6 0 0.977715 1.165842 0.393997 3 6 0 -1.398730 0.333723 0.676027 4 1 0 -0.281172 0.323115 -1.137269 5 1 0 -0.776533 1.917227 -0.627803 6 6 0 1.049398 2.251079 1.450054 7 1 0 1.709346 1.400999 -0.376163 8 1 0 1.287547 0.224993 0.838228 9 6 0 -2.016271 -0.807170 0.452827 10 1 0 -1.579745 0.868579 1.590459 11 1 0 -1.857273 -1.374053 -0.446393 12 1 0 -2.708209 -1.223075 1.160350 13 6 0 0.161826 3.195406 1.682738 14 1 0 1.949367 2.232865 2.040951 15 1 0 0.323927 3.933826 2.444765 16 1 0 -0.755176 3.282366 1.132936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545752 0.000000 3 C 1.510622 2.533664 0.000000 4 H 1.084503 2.154011 2.130045 0.000000 5 H 1.085383 2.164726 2.143499 1.745318 0.000000 6 C 2.593973 1.515960 3.204481 3.490230 2.786211 7 H 2.160167 1.087993 3.450553 2.388154 2.551354 8 H 2.152149 1.085604 2.693364 2.524499 3.045214 9 C 2.501500 3.586111 1.316363 2.610846 3.182303 10 H 2.203351 2.839101 1.074720 3.069906 2.581763 11 H 2.757978 3.898010 2.094418 2.416978 3.468924 12 H 3.483876 4.458729 2.091154 3.682427 4.097605 13 C 3.019467 2.538830 3.411456 4.049537 2.802295 14 H 3.533949 2.189772 4.084056 4.327070 3.827846 15 H 4.089739 3.506398 4.365401 5.121948 3.836451 16 H 2.733578 2.833481 3.052445 3.759745 2.228062 6 7 8 9 10 6 C 0.000000 7 H 2.119725 0.000000 8 H 2.129805 1.742312 0.000000 9 C 4.443610 4.409474 3.482687 0.000000 10 H 2.973788 3.869004 3.033384 2.071930 0.000000 11 H 5.018648 4.519582 3.754609 1.074818 3.042233 12 H 5.125747 5.362968 4.262244 1.073473 2.415251 13 C 1.316693 3.139074 3.286913 4.719894 2.907871 14 H 1.076771 2.567499 2.432303 5.243113 3.810362 15 H 2.085041 4.036364 4.155114 5.649902 3.708039 16 H 2.102523 3.448303 3.688780 4.333268 2.591449 11 12 13 14 15 11 H 0.000000 12 H 1.824421 0.000000 13 C 5.430462 5.294617 0.000000 14 H 5.804071 5.866174 2.061579 0.000000 15 H 6.425730 6.118595 1.073418 2.387131 0.000000 16 H 5.038962 4.910609 1.072724 3.039819 1.819275 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506577 -0.573463 0.671346 2 6 0 -0.655647 -1.091076 -0.206527 3 6 0 1.324536 0.480450 -0.037307 4 1 0 1.147288 -1.409933 0.928161 5 1 0 0.109619 -0.178462 1.601107 6 6 0 -1.798769 -0.120347 -0.428092 7 1 0 -1.065818 -1.991961 0.245019 8 1 0 -0.253928 -1.383962 -1.171605 9 6 0 2.614183 0.379583 -0.281125 10 1 0 0.785472 1.349814 -0.366911 11 1 0 3.186496 -0.476391 0.027097 12 1 0 3.153233 1.149709 -0.799464 13 6 0 -2.037337 0.992967 0.233193 14 1 0 -2.485494 -0.416881 -1.202631 15 1 0 -2.895025 1.598410 0.009507 16 1 0 -1.403106 1.350971 1.020798 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3676255 1.9592457 1.7384912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2139262041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000757 -0.000105 0.000109 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615334 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000072110 0.000048976 -0.000045295 2 6 -0.000088723 0.000109066 0.000157142 3 6 0.000061720 -0.000058042 0.000106628 4 1 0.000010739 0.000001412 0.000030366 5 1 0.000040181 0.000007616 -0.000067137 6 6 -0.000101232 -0.000066221 -0.000139368 7 1 0.000037388 0.000036919 0.000002000 8 1 0.000035193 -0.000037928 0.000006191 9 6 0.000025945 -0.000021860 0.000005655 10 1 -0.000012234 -0.000018804 -0.000029146 11 1 -0.000005185 0.000009457 -0.000007628 12 1 -0.000027246 0.000017617 -0.000016005 13 6 0.000077876 0.000087310 -0.000030768 14 1 0.000028378 -0.000051019 -0.000004456 15 1 0.000000296 -0.000029259 0.000010861 16 1 -0.000010987 -0.000035241 0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157142 RMS 0.000054824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000167326 RMS 0.000040617 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 14 16 17 18 DE= -1.50D-06 DEPred=-1.38D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 6.4218D-01 6.2054D-02 Trust test= 1.09D+00 RLast= 2.07D-02 DXMaxT set to 3.82D-01 ITU= 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00205 0.00730 0.01803 0.02468 Eigenvalues --- 0.02736 0.02788 0.03650 0.04197 0.04751 Eigenvalues --- 0.05098 0.05517 0.05949 0.08560 0.10542 Eigenvalues --- 0.13051 0.14490 0.15732 0.15930 0.15991 Eigenvalues --- 0.16017 0.16127 0.18756 0.21687 0.22736 Eigenvalues --- 0.23783 0.26457 0.31633 0.32893 0.35366 Eigenvalues --- 0.36205 0.37135 0.37230 0.37232 0.37241 Eigenvalues --- 0.37309 0.37442 0.37946 0.38492 0.46385 Eigenvalues --- 0.54561 0.66137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.33657884D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09111 -0.08067 -0.01044 Iteration 1 RMS(Cart)= 0.00137701 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92105 -0.00001 -0.00003 -0.00002 -0.00005 2.92100 R2 2.85466 0.00004 -0.00002 0.00003 0.00002 2.85468 R3 2.04941 -0.00002 0.00000 -0.00007 -0.00007 2.04935 R4 2.05108 0.00002 -0.00001 0.00006 0.00004 2.05112 R5 2.86475 -0.00017 -0.00005 -0.00040 -0.00045 2.86430 R6 2.05601 0.00003 0.00003 0.00008 0.00011 2.05612 R7 2.05149 0.00005 0.00001 0.00007 0.00008 2.05157 R8 2.48757 0.00000 0.00000 0.00000 0.00000 2.48757 R9 2.03093 -0.00003 0.00001 -0.00006 -0.00005 2.03088 R10 2.48819 -0.00003 0.00000 -0.00007 -0.00007 2.48812 R11 2.03480 0.00002 0.00001 0.00005 0.00006 2.03486 R12 2.03111 0.00000 0.00000 0.00000 0.00000 2.03112 R13 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R14 2.02847 -0.00001 0.00000 -0.00003 -0.00003 2.02844 R15 2.02716 0.00000 0.00000 0.00002 0.00001 2.02717 A1 1.95446 -0.00005 -0.00002 -0.00015 -0.00017 1.95429 A2 1.89696 0.00000 0.00004 -0.00034 -0.00030 1.89666 A3 1.91068 0.00000 -0.00002 0.00013 0.00011 1.91079 A4 1.90636 0.00000 0.00007 -0.00018 -0.00010 1.90626 A5 1.92408 0.00007 -0.00005 0.00063 0.00058 1.92467 A6 1.86911 -0.00002 -0.00002 -0.00011 -0.00014 1.86898 A7 2.02144 0.00013 0.00005 0.00032 0.00037 2.02180 A8 1.90184 0.00000 0.00001 -0.00006 -0.00005 1.90179 A9 1.89335 -0.00003 0.00004 0.00005 0.00009 1.89344 A10 1.88241 -0.00008 0.00001 -0.00036 -0.00036 1.88206 A11 1.89849 -0.00003 -0.00008 0.00013 0.00006 1.89855 A12 1.85987 0.00001 -0.00002 -0.00012 -0.00015 1.85972 A13 2.16991 -0.00004 0.00003 -0.00003 0.00000 2.16992 A14 2.02265 0.00003 -0.00004 0.00000 -0.00004 2.02261 A15 2.09046 0.00001 0.00001 0.00005 0.00006 2.09051 A16 2.22013 0.00012 0.00008 0.00029 0.00037 2.22050 A17 1.99292 -0.00011 -0.00010 -0.00035 -0.00045 1.99247 A18 2.06981 -0.00001 0.00002 0.00005 0.00007 2.06989 A19 2.12890 -0.00001 0.00001 -0.00003 -0.00002 2.12887 A20 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A21 2.02910 0.00000 -0.00001 0.00002 0.00001 2.02910 A22 2.11417 -0.00001 0.00000 -0.00003 -0.00003 2.11414 A23 2.14576 -0.00001 0.00000 -0.00011 -0.00011 2.14565 A24 2.02325 0.00002 0.00000 0.00015 0.00014 2.02339 D1 -1.24136 -0.00004 0.00034 0.00040 0.00074 -1.24062 D2 2.91661 -0.00003 0.00029 0.00069 0.00099 2.91760 D3 0.89835 -0.00002 0.00030 0.00084 0.00114 0.89949 D4 2.93419 -0.00001 0.00023 0.00094 0.00117 2.93536 D5 0.80898 0.00001 0.00019 0.00124 0.00142 0.81040 D6 -1.20929 0.00002 0.00019 0.00138 0.00158 -1.20771 D7 0.89808 0.00001 0.00025 0.00120 0.00144 0.89952 D8 -1.22713 0.00003 0.00020 0.00149 0.00169 -1.22544 D9 3.03779 0.00004 0.00021 0.00164 0.00185 3.03963 D10 -2.11226 0.00000 -0.00078 -0.00225 -0.00304 -2.11530 D11 1.00975 0.00002 -0.00081 -0.00091 -0.00172 1.00803 D12 -0.01008 -0.00003 -0.00070 -0.00290 -0.00359 -0.01368 D13 3.11192 -0.00001 -0.00073 -0.00155 -0.00227 3.10965 D14 2.03912 -0.00001 -0.00071 -0.00277 -0.00348 2.03565 D15 -1.12205 0.00001 -0.00074 -0.00142 -0.00216 -1.12421 D16 -0.24542 -0.00001 0.00029 -0.00244 -0.00215 -0.24756 D17 2.92417 -0.00001 0.00031 -0.00219 -0.00188 2.92229 D18 1.89012 0.00001 0.00034 -0.00258 -0.00224 1.88788 D19 -1.22348 0.00002 0.00036 -0.00232 -0.00197 -1.22545 D20 -2.38240 -0.00003 0.00027 -0.00284 -0.00257 -2.38497 D21 0.78718 -0.00003 0.00029 -0.00259 -0.00230 0.78488 D22 -0.01386 0.00000 0.00003 0.00067 0.00070 -0.01316 D23 3.12825 0.00004 -0.00002 0.00145 0.00143 3.12968 D24 -3.13516 -0.00002 0.00006 -0.00073 -0.00067 -3.13582 D25 0.00696 0.00002 0.00001 0.00006 0.00006 0.00702 D26 -3.11448 -0.00002 0.00017 -0.00026 -0.00009 -3.11457 D27 0.02318 0.00004 0.00004 0.00120 0.00124 0.02443 D28 -0.00197 -0.00002 0.00015 -0.00053 -0.00038 -0.00235 D29 3.13569 0.00003 0.00002 0.00093 0.00095 3.13665 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004061 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-4.061574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403073 0.962156 -0.269961 2 6 0 0.977751 1.166450 0.394013 3 6 0 -1.397860 0.332661 0.676686 4 1 0 -0.280282 0.321748 -1.136489 5 1 0 -0.776857 1.915924 -0.628736 6 6 0 1.048939 2.251246 1.450211 7 1 0 1.708982 1.402817 -0.376241 8 1 0 1.288925 0.225733 0.837689 9 6 0 -2.016981 -0.807215 0.452662 10 1 0 -1.577872 0.866993 1.591593 11 1 0 -1.859422 -1.373211 -0.447373 12 1 0 -2.709327 -1.222799 1.159976 13 6 0 0.162050 3.196283 1.682416 14 1 0 1.948510 2.232068 2.041742 15 1 0 0.324111 3.934189 2.444931 16 1 0 -0.754841 3.283551 1.132466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545728 0.000000 3 C 1.510631 2.533503 0.000000 4 H 1.084468 2.153742 2.129953 0.000000 5 H 1.085406 2.164804 2.143944 1.745221 0.000000 6 C 2.594048 1.515720 3.204082 3.490101 2.787112 7 H 2.160152 1.088053 3.450559 2.388275 2.550770 8 H 2.152223 1.085645 2.693728 2.523689 3.045423 9 C 2.501511 3.587090 1.316364 2.610763 3.181638 10 H 2.203314 2.838148 1.074696 3.069766 2.582971 11 H 2.757964 3.899661 2.094408 2.416909 3.467456 12 H 3.483899 4.459793 2.091165 3.682341 4.097013 13 C 3.020341 2.538814 3.412499 4.050288 2.803977 14 H 3.533637 2.189275 4.082808 4.326429 3.828711 15 H 4.090527 3.506265 4.366106 5.122654 3.838353 16 H 2.734852 2.833604 3.054336 3.761069 2.229960 6 7 8 9 10 6 C 0.000000 7 H 2.119297 0.000000 8 H 2.129667 1.742298 0.000000 9 C 4.444003 4.410683 3.484859 0.000000 10 H 2.972588 3.868189 3.032838 2.071945 0.000000 11 H 5.019570 4.521603 3.757671 1.074821 3.042231 12 H 5.126187 5.364259 4.264755 1.073473 2.415309 13 C 1.316657 3.138087 3.287488 4.721067 2.908808 14 H 1.076803 2.567426 2.431085 5.242856 3.808075 15 H 2.084979 4.035434 4.155326 5.650731 3.708559 16 H 2.102436 3.447287 3.689732 4.334686 2.593825 11 12 13 14 15 11 H 0.000000 12 H 1.824426 0.000000 13 C 5.431632 5.295851 0.000000 14 H 5.804660 5.865924 2.061617 0.000000 15 H 6.426642 6.119426 1.073405 2.387143 0.000000 16 H 5.039983 4.912023 1.072730 3.039821 1.819349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506925 -0.573973 0.670684 2 6 0 -0.656061 -1.090846 -0.206573 3 6 0 1.324632 0.479886 -0.038359 4 1 0 1.147540 -1.410863 0.926217 5 1 0 0.110906 -0.179781 1.601215 6 6 0 -1.798604 -0.119804 -0.428111 7 1 0 -1.066888 -1.991227 0.245526 8 1 0 -0.254996 -1.384653 -1.171690 9 6 0 2.614713 0.380144 -0.280340 10 1 0 0.785230 1.348716 -0.368740 11 1 0 3.187443 -0.475049 0.029279 12 1 0 3.153847 1.150737 -0.797898 13 6 0 -2.038092 0.992767 0.234019 14 1 0 -2.484449 -0.415794 -1.203683 15 1 0 -2.895500 1.598389 0.009806 16 1 0 -1.404210 1.350482 1.022044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695034 1.9586220 1.7380006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2073583553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_Gauch_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000000 -0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615728 A.U. after 8 cycles NFock= 8 Conv=0.71D-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 0.000029412 -0.000012102 -0.000006336 2 6 -0.000024449 0.000053596 0.000033284 3 6 -0.000049215 0.000035617 0.000021100 4 1 -0.000003157 -0.000009903 -0.000005710 5 1 0.000001211 -0.000000298 0.000003039 6 6 0.000001730 -0.000039036 -0.000044657 7 1 0.000015829 0.000005934 0.000005917 8 1 0.000004218 -0.000014428 -0.000001724 9 6 0.000008108 -0.000004877 -0.000009996 10 1 0.000002184 -0.000022129 0.000000429 11 1 0.000001967 0.000002638 0.000000031 12 1 0.000007275 -0.000002570 0.000003979 13 6 -0.000013960 0.000015730 0.000021187 14 1 0.000011967 -0.000003401 -0.000003253 15 1 0.000003262 -0.000004723 -0.000004575 16 1 0.000003619 -0.000000047 -0.000012717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053596 RMS 0.000018282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052888 RMS 0.000011658 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 14 16 17 18 19 DE= -3.94D-07 DEPred=-4.06D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.00D-02 DXMaxT set to 3.82D-01 ITU= 0 1 1 0 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00214 0.00717 0.01889 0.02466 Eigenvalues --- 0.02730 0.02787 0.03666 0.04328 0.04827 Eigenvalues --- 0.05074 0.05519 0.05799 0.08591 0.10567 Eigenvalues --- 0.13052 0.14474 0.15772 0.15963 0.15980 Eigenvalues --- 0.16035 0.16122 0.18711 0.22160 0.22732 Eigenvalues --- 0.23938 0.26567 0.30681 0.32003 0.35316 Eigenvalues --- 0.36142 0.37084 0.37218 0.37232 0.37239 Eigenvalues --- 0.37319 0.37436 0.37568 0.38418 0.44645 Eigenvalues --- 0.54519 0.65699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.79610152D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98084 0.03533 -0.02415 0.00798 Iteration 1 RMS(Cart)= 0.00035064 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92100 0.00000 -0.00001 0.00006 0.00006 2.92106 R2 2.85468 0.00003 0.00000 0.00006 0.00006 2.85474 R3 2.04935 0.00001 0.00000 0.00002 0.00002 2.04936 R4 2.05112 0.00000 0.00000 -0.00002 -0.00002 2.05110 R5 2.86430 -0.00005 0.00001 -0.00014 -0.00013 2.86417 R6 2.05612 0.00001 0.00000 0.00001 0.00001 2.05614 R7 2.05157 0.00001 -0.00001 0.00002 0.00001 2.05159 R8 2.48757 0.00000 0.00000 0.00001 0.00001 2.48758 R9 2.03088 -0.00001 0.00000 -0.00003 -0.00003 2.03085 R10 2.48812 0.00001 0.00000 0.00004 0.00004 2.48816 R11 2.03486 0.00001 0.00000 0.00002 0.00002 2.03488 R12 2.03112 0.00000 0.00000 0.00000 0.00000 2.03111 R13 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R14 2.02844 -0.00001 0.00000 -0.00002 -0.00002 2.02842 R15 2.02717 0.00000 0.00000 0.00001 0.00001 2.02717 A1 1.95429 0.00002 0.00001 0.00003 0.00004 1.95433 A2 1.89666 0.00000 0.00001 -0.00007 -0.00007 1.89660 A3 1.91079 -0.00001 0.00001 0.00001 0.00002 1.91081 A4 1.90626 -0.00001 0.00001 -0.00006 -0.00005 1.90621 A5 1.92467 0.00000 -0.00002 0.00007 0.00004 1.92471 A6 1.86898 0.00000 0.00000 0.00002 0.00002 1.86899 A7 2.02180 0.00002 -0.00002 0.00012 0.00010 2.02191 A8 1.90179 0.00001 0.00000 -0.00002 -0.00001 1.90177 A9 1.89344 -0.00001 0.00000 -0.00007 -0.00007 1.89337 A10 1.88206 -0.00002 0.00002 -0.00010 -0.00008 1.88197 A11 1.89855 0.00000 -0.00001 0.00010 0.00009 1.89864 A12 1.85972 0.00000 0.00000 -0.00005 -0.00004 1.85968 A13 2.16992 -0.00003 0.00001 -0.00015 -0.00014 2.16978 A14 2.02261 0.00003 -0.00001 0.00015 0.00014 2.02275 A15 2.09051 0.00000 0.00000 -0.00001 -0.00001 2.09051 A16 2.22050 0.00000 -0.00001 0.00001 0.00000 2.22050 A17 1.99247 -0.00001 0.00002 -0.00002 -0.00001 1.99246 A18 2.06989 0.00001 0.00000 0.00001 0.00001 2.06989 A19 2.12887 0.00000 0.00000 -0.00002 -0.00002 2.12886 A20 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A21 2.02910 0.00000 0.00000 0.00002 0.00001 2.02912 A22 2.11414 0.00000 0.00000 -0.00001 -0.00001 2.11413 A23 2.14565 -0.00001 0.00000 -0.00005 -0.00005 2.14561 A24 2.02339 0.00001 0.00000 0.00006 0.00005 2.02344 D1 -1.24062 -0.00001 0.00003 0.00000 0.00003 -1.24059 D2 2.91760 0.00000 0.00001 0.00007 0.00008 2.91768 D3 0.89949 0.00000 0.00000 0.00017 0.00017 0.89966 D4 2.93536 0.00000 0.00001 0.00010 0.00012 2.93548 D5 0.81040 0.00000 0.00000 0.00017 0.00017 0.81057 D6 -1.20771 0.00000 -0.00001 0.00027 0.00026 -1.20745 D7 0.89952 0.00000 0.00001 0.00012 0.00013 0.89965 D8 -1.22544 0.00000 -0.00001 0.00018 0.00017 -1.22527 D9 3.03963 0.00000 -0.00002 0.00028 0.00027 3.03990 D10 -2.11530 0.00001 0.00001 0.00059 0.00060 -2.11470 D11 1.00803 -0.00001 -0.00003 0.00014 0.00011 1.00814 D12 -0.01368 0.00001 0.00003 0.00048 0.00051 -0.01317 D13 3.10965 0.00000 -0.00001 0.00003 0.00002 3.10967 D14 2.03565 0.00000 0.00002 0.00051 0.00052 2.03617 D15 -1.12421 -0.00001 -0.00003 0.00006 0.00003 -1.12418 D16 -0.24756 -0.00001 -0.00043 0.00010 -0.00033 -0.24789 D17 2.92229 0.00000 -0.00040 0.00022 -0.00017 2.92212 D18 1.88788 0.00000 -0.00042 0.00008 -0.00034 1.88754 D19 -1.22545 0.00001 -0.00039 0.00020 -0.00019 -1.22563 D20 -2.38497 -0.00001 -0.00041 0.00003 -0.00038 -2.38536 D21 0.78488 0.00000 -0.00038 0.00015 -0.00023 0.78465 D22 -0.01316 -0.00001 0.00000 -0.00024 -0.00024 -0.01340 D23 3.12968 -0.00001 -0.00008 -0.00030 -0.00038 3.12930 D24 -3.13582 0.00001 0.00005 0.00022 0.00027 -3.13556 D25 0.00702 0.00000 -0.00003 0.00016 0.00013 0.00715 D26 -3.11457 0.00000 0.00009 0.00015 0.00024 -3.11433 D27 0.02443 -0.00001 -0.00005 0.00009 0.00004 0.02447 D28 -0.00235 0.00000 0.00006 0.00003 0.00009 -0.00227 D29 3.13665 -0.00001 -0.00008 -0.00003 -0.00012 3.13653 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.462605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5106 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0845 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0854 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5157 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3164 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0747 -DE/DX = 0.0 ! ! R10 R(6,13) 1.3167 -DE/DX = 0.0 ! ! R11 R(6,14) 1.0768 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0748 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0735 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9726 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6707 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4803 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.2205 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.2754 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.0846 -DE/DX = 0.0 ! ! A7 A(1,2,6) 115.8408 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.9643 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.486 -DE/DX = 0.0 ! ! A10 A(6,2,7) 107.8339 -DE/DX = 0.0 ! ! A11 A(6,2,8) 108.7788 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.554 -DE/DX = 0.0 ! ! A13 A(1,3,9) 124.327 -DE/DX = 0.0 ! ! A14 A(1,3,10) 115.8872 -DE/DX = 0.0 ! ! A15 A(9,3,10) 119.7776 -DE/DX = 0.0 ! ! A16 A(2,6,13) 127.2253 -DE/DX = 0.0 ! ! A17 A(2,6,14) 114.1599 -DE/DX = 0.0 ! ! A18 A(13,6,14) 118.5958 -DE/DX = 0.0 ! ! A19 A(3,9,11) 121.9755 -DE/DX = 0.0 ! ! A20 A(3,9,12) 121.7654 -DE/DX = 0.0 ! ! A21 A(11,9,12) 116.2591 -DE/DX = 0.0 ! ! A22 A(6,13,15) 121.1312 -DE/DX = 0.0 ! ! A23 A(6,13,16) 122.9368 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9318 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -71.0825 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 167.1661 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 51.5367 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 168.1839 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 46.4325 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -69.1968 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 51.5388 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) -70.2126 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) 174.1581 -DE/DX = 0.0 ! ! D10 D(2,1,3,9) -121.1978 -DE/DX = 0.0 ! ! D11 D(2,1,3,10) 57.7557 -DE/DX = 0.0 ! ! D12 D(4,1,3,9) -0.7837 -DE/DX = 0.0 ! ! D13 D(4,1,3,10) 178.1698 -DE/DX = 0.0 ! ! D14 D(5,1,3,9) 116.6339 -DE/DX = 0.0 ! ! D15 D(5,1,3,10) -64.4126 -DE/DX = 0.0 ! ! D16 D(1,2,6,13) -14.1844 -DE/DX = 0.0 ! ! D17 D(1,2,6,14) 167.435 -DE/DX = 0.0 ! ! D18 D(7,2,6,13) 108.1676 -DE/DX = 0.0 ! ! D19 D(7,2,6,14) -70.213 -DE/DX = 0.0 ! ! D20 D(8,2,6,13) -136.6489 -DE/DX = 0.0 ! ! D21 D(8,2,6,14) 44.9705 -DE/DX = 0.0 ! ! D22 D(1,3,9,11) -0.7543 -DE/DX = 0.0 ! ! D23 D(1,3,9,12) 179.3177 -DE/DX = 0.0 ! ! D24 D(10,3,9,11) -179.6695 -DE/DX = 0.0 ! ! D25 D(10,3,9,12) 0.4024 -DE/DX = 0.0 ! ! D26 D(2,6,13,15) -178.4519 -DE/DX = 0.0 ! ! D27 D(2,6,13,16) 1.3995 -DE/DX = 0.0 ! ! D28 D(14,6,13,15) -0.1348 -DE/DX = 0.0 ! ! D29 D(14,6,13,16) 179.7166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403073 0.962156 -0.269961 2 6 0 0.977751 1.166450 0.394013 3 6 0 -1.397860 0.332661 0.676686 4 1 0 -0.280282 0.321748 -1.136489 5 1 0 -0.776857 1.915924 -0.628736 6 6 0 1.048939 2.251246 1.450211 7 1 0 1.708982 1.402817 -0.376241 8 1 0 1.288925 0.225733 0.837689 9 6 0 -2.016981 -0.807215 0.452662 10 1 0 -1.577872 0.866993 1.591593 11 1 0 -1.859422 -1.373211 -0.447373 12 1 0 -2.709327 -1.222799 1.159976 13 6 0 0.162050 3.196283 1.682416 14 1 0 1.948510 2.232068 2.041742 15 1 0 0.324111 3.934189 2.444931 16 1 0 -0.754841 3.283551 1.132466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545728 0.000000 3 C 1.510631 2.533503 0.000000 4 H 1.084468 2.153742 2.129953 0.000000 5 H 1.085406 2.164804 2.143944 1.745221 0.000000 6 C 2.594048 1.515720 3.204082 3.490101 2.787112 7 H 2.160152 1.088053 3.450559 2.388275 2.550770 8 H 2.152223 1.085645 2.693728 2.523689 3.045423 9 C 2.501511 3.587090 1.316364 2.610763 3.181638 10 H 2.203314 2.838148 1.074696 3.069766 2.582971 11 H 2.757964 3.899661 2.094408 2.416909 3.467456 12 H 3.483899 4.459793 2.091165 3.682341 4.097013 13 C 3.020341 2.538814 3.412499 4.050288 2.803977 14 H 3.533637 2.189275 4.082808 4.326429 3.828711 15 H 4.090527 3.506265 4.366106 5.122654 3.838353 16 H 2.734852 2.833604 3.054336 3.761069 2.229960 6 7 8 9 10 6 C 0.000000 7 H 2.119297 0.000000 8 H 2.129667 1.742298 0.000000 9 C 4.444003 4.410683 3.484859 0.000000 10 H 2.972588 3.868189 3.032838 2.071945 0.000000 11 H 5.019570 4.521603 3.757671 1.074821 3.042231 12 H 5.126187 5.364259 4.264755 1.073473 2.415309 13 C 1.316657 3.138087 3.287488 4.721067 2.908808 14 H 1.076803 2.567426 2.431085 5.242856 3.808075 15 H 2.084979 4.035434 4.155326 5.650731 3.708559 16 H 2.102436 3.447287 3.689732 4.334686 2.593825 11 12 13 14 15 11 H 0.000000 12 H 1.824426 0.000000 13 C 5.431632 5.295851 0.000000 14 H 5.804660 5.865924 2.061617 0.000000 15 H 6.426642 6.119426 1.073405 2.387143 0.000000 16 H 5.039983 4.912023 1.072730 3.039821 1.819349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506925 -0.573973 0.670684 2 6 0 -0.656061 -1.090846 -0.206573 3 6 0 1.324632 0.479886 -0.038359 4 1 0 1.147540 -1.410863 0.926217 5 1 0 0.110906 -0.179781 1.601215 6 6 0 -1.798604 -0.119804 -0.428111 7 1 0 -1.066888 -1.991227 0.245526 8 1 0 -0.254996 -1.384653 -1.171690 9 6 0 2.614713 0.380144 -0.280340 10 1 0 0.785230 1.348716 -0.368740 11 1 0 3.187443 -0.475049 0.029279 12 1 0 3.153847 1.150737 -0.797898 13 6 0 -2.038092 0.992767 0.234019 14 1 0 -2.484449 -0.415794 -1.203683 15 1 0 -2.895500 1.598389 0.009806 16 1 0 -1.404210 1.350482 1.022044 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3695034 1.9586220 1.7380006 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97540 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73677 -0.66512 -0.62566 -0.60943 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52492 -0.50020 -0.47582 Alpha occ. eigenvalues -- -0.46444 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27461 0.29111 0.30969 Alpha virt. eigenvalues -- 0.32085 0.33599 0.35591 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38583 0.40856 0.41996 0.51302 0.51740 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84388 0.91483 0.93318 Alpha virt. eigenvalues -- 0.96474 0.98613 1.01178 1.03128 1.05965 Alpha virt. eigenvalues -- 1.07262 1.10385 1.11514 1.12185 1.13778 Alpha virt. eigenvalues -- 1.18127 1.20422 1.30079 1.33295 1.33921 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39463 1.40811 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47230 1.59944 1.64427 1.66547 Alpha virt. eigenvalues -- 1.73583 1.75847 1.99740 2.06046 2.29489 Alpha virt. eigenvalues -- 2.54711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435398 0.254582 0.270612 0.396045 0.384675 -0.071682 2 C 0.254582 5.452378 -0.092491 -0.039842 -0.046596 0.264618 3 C 0.270612 -0.092491 5.292471 -0.051084 -0.047954 0.001990 4 H 0.396045 -0.039842 -0.051084 0.491209 -0.023893 0.003142 5 H 0.384675 -0.046596 -0.047954 -0.023893 0.507649 -0.002216 6 C -0.071682 0.264618 0.001990 0.003142 -0.002216 5.257785 7 H -0.039106 0.384885 0.003914 -0.002525 -0.000846 -0.049762 8 H -0.042938 0.381804 -0.001035 -0.000656 0.003360 -0.047589 9 C -0.080273 0.000546 0.543278 0.001764 0.000431 0.000150 10 H -0.037785 -0.001416 0.396218 0.002105 -0.000476 0.002487 11 H -0.001776 0.000034 -0.054722 0.002422 0.000082 -0.000001 12 H 0.002683 -0.000075 -0.051678 0.000066 -0.000063 0.000001 13 C -0.004268 -0.069915 -0.000788 -0.000040 0.000830 0.543307 14 H 0.002175 -0.040830 -0.000077 -0.000028 0.000005 0.403747 15 H 0.000041 0.002439 -0.000007 0.000000 -0.000023 -0.051110 16 H -0.000064 -0.002593 -0.000088 0.000021 0.001448 -0.051201 7 8 9 10 11 12 1 C -0.039106 -0.042938 -0.080273 -0.037785 -0.001776 0.002683 2 C 0.384885 0.381804 0.000546 -0.001416 0.000034 -0.000075 3 C 0.003914 -0.001035 0.543278 0.396218 -0.054722 -0.051678 4 H -0.002525 -0.000656 0.001764 0.002105 0.002422 0.000066 5 H -0.000846 0.003360 0.000431 -0.000476 0.000082 -0.000063 6 C -0.049762 -0.047589 0.000150 0.002487 -0.000001 0.000001 7 H 0.502860 -0.026775 -0.000017 0.000018 -0.000002 0.000001 8 H -0.026775 0.505594 0.000796 0.000056 0.000054 -0.000012 9 C -0.000017 0.000796 5.197600 -0.039347 0.399619 0.396618 10 H 0.000018 0.000056 -0.039347 0.440941 0.002184 -0.001928 11 H -0.000002 0.000054 0.399619 0.002184 0.472491 -0.021929 12 H 0.000001 -0.000012 0.396618 -0.001928 -0.021929 0.467614 13 C -0.000074 0.001860 0.000082 0.001913 0.000000 0.000000 14 H 0.000125 -0.001423 0.000000 -0.000002 0.000000 0.000000 15 H -0.000059 -0.000046 0.000000 0.000035 0.000000 0.000000 16 H 0.000066 0.000039 0.000026 0.000119 0.000000 0.000000 13 14 15 16 1 C -0.004268 0.002175 0.000041 -0.000064 2 C -0.069915 -0.040830 0.002439 -0.002593 3 C -0.000788 -0.000077 -0.000007 -0.000088 4 H -0.000040 -0.000028 0.000000 0.000021 5 H 0.000830 0.000005 -0.000023 0.001448 6 C 0.543307 0.403747 -0.051110 -0.051201 7 H -0.000074 0.000125 -0.000059 0.000066 8 H 0.001860 -0.001423 -0.000046 0.000039 9 C 0.000082 0.000000 0.000000 0.000026 10 H 0.001913 -0.000002 0.000035 0.000119 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 5.213218 -0.045104 0.397768 0.398275 14 H -0.045104 0.460171 -0.002687 0.002263 15 H 0.397768 -0.002687 0.463669 -0.022119 16 H 0.398275 0.002263 -0.022119 0.465368 Mulliken charges: 1 1 C -0.468321 2 C -0.447528 3 C -0.208558 4 H 0.221292 5 H 0.223585 6 C -0.203667 7 H 0.227297 8 H 0.226911 9 C -0.421273 10 H 0.234878 11 H 0.201545 12 H 0.208701 13 C -0.437064 14 H 0.221663 15 H 0.212100 16 H 0.208440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023444 2 C 0.006679 3 C 0.026320 6 C 0.017996 9 C -0.011027 13 C -0.016524 Electronic spatial extent (au): = 750.6127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= -0.3781 Z= -0.0423 Tot= 0.4436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7183 YY= -37.6403 ZZ= -40.0136 XY= -0.8768 XZ= 0.7006 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0724 YY= 1.1504 ZZ= -1.2228 XY= -0.8768 XZ= 0.7006 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4506 YYY= -0.5143 ZZZ= 0.6901 XYY= -1.0246 XXY= 1.1209 XXZ= -6.7503 XZZ= -2.3362 YZZ= -0.7204 YYZ= 0.3030 XYZ= -4.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0289 YYYY= -195.5744 ZZZZ= -100.8626 XXXY= -13.6420 XXXZ= 6.6641 YYYX= -2.3355 YYYZ= -2.2297 ZZZX= 2.7173 ZZZY= 2.5325 XXYY= -146.2663 XXZZ= -145.7558 YYZZ= -49.1530 XXYZ= -6.1520 YYXZ= -3.9341 ZZXY= 1.4511 N-N= 2.192073583553D+02 E-N=-9.766024267175D+02 KE= 2.312730724381D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||g3||0,1|C,-0.4030732857,0.962156 3757,-0.2699609999|C,0.9777514827,1.1664495768,0.3940126784|C,-1.39786 01562,0.3326605398,0.6766855696|H,-0.2802820233,0.3217484171,-1.136488 6482|H,-0.77685686,1.915924182,-0.6287360301|C,1.0489390326,2.25124624 41,1.4502114316|H,1.7089824363,1.402816804,-0.3762414073|H,1.288925052 9,0.2257332349,0.8376889706|C,-2.0169814564,-0.8072150053,0.4526619951 |H,-1.5778715153,0.8669934702,1.5915931301|H,-1.8594216383,-1.37321090 48,-0.4473730187|H,-2.7093268957,-1.2227992501,1.1599755412|C,0.162050 4483,3.1962829781,1.6824158043|H,1.9485104539,2.2320678495,2.041741838 9|H,0.3241105445,3.9341886139,2.4449312394|H,-0.7548409502,3.283551394 3,1.1324658249||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6896157|RMS D=7.074e-009|RMSF=1.828e-005|Dipole=0.1663542,0.0049723,-0.0525046|Qua drupole=0.0035994,-0.2200693,0.2164699,-0.2609171,-0.2058546,1.1483249 |PG=C01 [X(C6H10)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:40:29 2013.