Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6056. 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 24-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\anti 2 321 final.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt hf/3-21g* geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 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=5,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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=5,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.30719 -1.26266 -3.3211 C -5.41373 -1.85517 -2.49212 H -7.26423 -0.96167 -2.9491 C -1.4464 -1.41345 -1.60948 C -0.71066 -1.07943 -0.52151 C -3.50092 -1.6842 -3.12652 C -2.63039 -0.86069 -2.15925 H -3.1832 -2.70582 -3.11053 H -3.39909 -1.29449 -4.11781 H -2.94811 0.16093 -2.17524 H -2.73222 -1.2504 -1.16796 H -6.05559 -1.09582 -4.34763 H -5.86439 -2.01016 -1.53411 H -1.01374 -2.00984 -2.38538 H 0.33461 -0.87529 -0.62464 H -1.17503 -1.01984 0.44063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,6) 2.0225 estimate D2E/DX2 ! ! R5 R(2,13) 1.07 estimate D2E/DX2 ! ! R6 R(4,5) 1.3552 estimate D2E/DX2 ! ! R7 R(4,7) 1.4176 estimate D2E/DX2 ! ! R8 R(4,14) 1.07 estimate D2E/DX2 ! ! R9 R(5,15) 1.07 estimate D2E/DX2 ! ! R10 R(5,16) 1.07 estimate D2E/DX2 ! ! R11 R(6,7) 1.54 estimate D2E/DX2 ! ! R12 R(6,8) 1.07 estimate D2E/DX2 ! ! R13 R(6,9) 1.07 estimate D2E/DX2 ! ! R14 R(7,10) 1.07 estimate D2E/DX2 ! ! R15 R(7,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9999 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9999 estimate D2E/DX2 ! ! A3 A(3,1,12) 120.0002 estimate D2E/DX2 ! ! A4 A(1,2,6) 113.247 estimate D2E/DX2 ! ! A5 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A6 A(6,2,13) 133.7424 estimate D2E/DX2 ! ! A7 A(5,4,7) 131.9642 estimate D2E/DX2 ! ! A8 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A9 A(7,4,14) 105.8928 estimate D2E/DX2 ! ! A10 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,16) 120.0 estimate D2E/DX2 ! ! A12 A(15,5,16) 120.0 estimate D2E/DX2 ! ! A13 A(2,6,7) 112.5076 estimate D2E/DX2 ! ! A14 A(2,6,8) 101.2699 estimate D2E/DX2 ! ! A15 A(2,6,9) 114.2921 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(4,7,6) 120.4769 estimate D2E/DX2 ! ! A20 A(4,7,10) 128.762 estimate D2E/DX2 ! ! A21 A(4,7,11) 65.0504 estimate D2E/DX2 ! ! A22 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A23 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -157.2561 estimate D2E/DX2 ! ! D2 D(3,1,2,13) 4.5559 estimate D2E/DX2 ! ! D3 D(12,1,2,6) 22.7439 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -175.4441 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 115.9921 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -127.2331 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -9.6622 estimate D2E/DX2 ! ! D8 D(13,2,6,7) -39.97 estimate D2E/DX2 ! ! D9 D(13,2,6,8) 76.8048 estimate D2E/DX2 ! ! D10 D(13,2,6,9) -165.6243 estimate D2E/DX2 ! ! D11 D(7,4,5,15) -125.0478 estimate D2E/DX2 ! ! D12 D(7,4,5,16) 54.9522 estimate D2E/DX2 ! ! D13 D(14,4,5,15) 35.7643 estimate D2E/DX2 ! ! D14 D(14,4,5,16) -144.2357 estimate D2E/DX2 ! ! D15 D(5,4,7,6) -160.4264 estimate D2E/DX2 ! ! D16 D(5,4,7,10) 33.9821 estimate D2E/DX2 ! ! D17 D(5,4,7,11) -61.6379 estimate D2E/DX2 ! ! D18 D(14,4,7,6) 36.7879 estimate D2E/DX2 ! ! D19 D(14,4,7,10) -128.8035 estimate D2E/DX2 ! ! D20 D(14,4,7,11) 135.5764 estimate D2E/DX2 ! ! D21 D(2,6,7,4) 123.6461 estimate D2E/DX2 ! ! D22 D(2,6,7,10) -68.2302 estimate D2E/DX2 ! ! D23 D(2,6,7,11) 51.7698 estimate D2E/DX2 ! ! D24 D(8,6,7,4) 11.8763 estimate D2E/DX2 ! ! D25 D(8,6,7,10) 180.0 estimate D2E/DX2 ! ! D26 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D27 D(9,6,7,4) -108.1237 estimate D2E/DX2 ! ! D28 D(9,6,7,10) 60.0 estimate D2E/DX2 ! ! D29 D(9,6,7,11) 180.0 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 -6.307193 -1.262657 -3.321104 2 6 0 -5.413727 -1.855173 -2.492123 3 1 0 -7.264229 -0.961671 -2.949096 4 6 0 -1.446403 -1.413455 -1.609480 5 6 0 -0.710662 -1.079428 -0.521510 6 6 0 -3.500920 -1.684204 -3.126521 7 6 0 -2.630394 -0.860690 -2.159252 8 1 0 -3.183201 -2.705820 -3.110532 9 1 0 -3.399092 -1.294492 -4.117811 10 1 0 -2.948113 0.160926 -2.175241 11 1 0 -2.732222 -1.250403 -1.167962 12 1 0 -6.055592 -1.095822 -4.347634 13 1 0 -5.864386 -2.010155 -1.534111 14 1 0 -1.013736 -2.009844 -2.385378 15 1 0 0.334609 -0.875287 -0.624643 16 1 0 -1.175026 -1.019838 0.440630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105119 0.000000 4 C 5.155548 4.088255 5.987134 0.000000 5 C 6.260389 5.157899 6.989727 1.355200 0.000000 6 C 2.844421 2.022504 3.836147 2.568221 3.864890 7 C 3.876897 2.974347 4.701753 1.417615 2.532867 8 H 3.447664 2.466025 4.441048 2.634356 3.932129 9 H 3.015428 2.648769 4.051660 3.181017 4.495252 10 H 3.824004 3.200675 4.526360 2.248086 3.046226 11 H 4.173319 3.051167 4.878001 1.369253 2.129281 12 H 1.070000 2.105119 1.853297 5.370568 6.573262 13 H 1.987002 1.070000 2.249680 4.458734 5.334088 14 H 5.427206 4.404003 6.362791 1.070000 2.105120 15 H 7.178753 6.122991 7.946879 2.105120 1.070000 16 H 6.367790 5.221629 6.969363 2.105120 1.070000 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 3.024610 1.747303 12 H 2.891999 4.071398 3.517548 2.673814 3.994387 13 H 2.868447 3.488664 3.187132 3.642163 3.691787 14 H 2.615611 1.996315 2.390985 3.033641 2.915170 15 H 4.650271 3.338634 4.680329 5.130153 3.775494 16 H 4.309957 2.983758 4.414301 5.079497 3.373547 11 12 13 14 15 11 H 0.000000 12 H 4.602064 0.000000 13 H 3.243724 2.964536 0.000000 14 H 2.238761 5.486912 4.924781 0.000000 15 H 3.137094 7.398916 6.367307 2.491072 0.000000 16 H 2.250686 6.837629 5.183670 2.998742 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 -3.162465 -0.182567 0.251044 2 6 0 -2.050978 -0.503482 -0.454773 3 1 0 -3.875330 -0.940580 0.500326 4 6 0 1.961102 0.222484 -0.154748 5 6 0 3.084905 -0.514194 0.021151 6 6 0 -0.537511 0.814367 -0.203350 7 6 0 0.691116 0.178946 0.473640 8 1 0 -0.300190 1.056366 -1.218246 9 1 0 -0.812477 1.705680 0.320916 10 1 0 0.453795 -0.063053 1.488537 11 1 0 0.966082 -0.712367 -0.050625 12 1 0 -3.327173 0.828823 0.559039 13 1 0 -2.095132 -1.533613 -0.740749 14 1 0 2.016303 1.175456 -0.638170 15 1 0 4.014630 -0.029247 0.234080 16 1 0 3.042481 -1.580785 -0.052896 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5972721 1.2193434 1.1743742 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 204.6495680765 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= 8.06D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4721677. 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) = -231.429858154 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0020 ********************************************************************** 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 -- -11.21572 -11.21302 -11.19447 -11.16959 -11.15951 Alpha occ. eigenvalues -- -11.15774 -1.14667 -1.02329 -0.98539 -0.88342 Alpha occ. eigenvalues -- -0.76660 -0.75220 -0.67652 -0.63602 -0.61145 Alpha occ. eigenvalues -- -0.57887 -0.55911 -0.53029 -0.52795 -0.46882 Alpha occ. eigenvalues -- -0.41213 -0.35193 -0.27934 Alpha virt. eigenvalues -- 0.12510 0.16073 0.21382 0.28100 0.29455 Alpha virt. eigenvalues -- 0.30498 0.30910 0.34234 0.34871 0.35912 Alpha virt. eigenvalues -- 0.38164 0.40835 0.43162 0.45754 0.53177 Alpha virt. eigenvalues -- 0.55357 0.56942 0.82526 0.91770 0.92153 Alpha virt. eigenvalues -- 0.95315 0.97366 0.98910 1.02139 1.04638 Alpha virt. eigenvalues -- 1.05626 1.07733 1.09173 1.10209 1.12109 Alpha virt. eigenvalues -- 1.17673 1.20297 1.26521 1.31743 1.33083 Alpha virt. eigenvalues -- 1.34216 1.34784 1.36974 1.38233 1.39983 Alpha virt. eigenvalues -- 1.41587 1.45295 1.48539 1.59194 1.64293 Alpha virt. eigenvalues -- 1.67585 1.74507 1.97956 2.03594 2.11156 Alpha virt. eigenvalues -- 2.50614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273419 0.503638 0.390149 0.000001 0.000000 -0.036704 2 C 0.503638 5.235907 -0.055231 0.002488 -0.000025 0.307881 3 H 0.390149 -0.055231 0.481880 0.000000 0.000000 0.001663 4 C 0.000001 0.002488 0.000000 5.572303 0.465594 -0.073370 5 C 0.000000 -0.000025 0.000000 0.465594 5.368627 0.003978 6 C -0.036704 0.307881 0.001663 -0.073370 0.003978 5.230112 7 C 0.000169 -0.026104 -0.000035 0.220919 -0.089287 0.243675 8 H 0.000699 -0.024338 -0.000022 0.004101 0.000213 0.375443 9 H 0.000347 -0.012492 -0.000013 0.000973 -0.000068 0.377921 10 H 0.000320 0.000861 -0.000002 -0.022845 -0.004062 -0.038941 11 H 0.000029 -0.005727 -0.000005 -0.177788 -0.020980 -0.035372 12 H 0.390636 -0.049255 -0.022086 -0.000001 0.000000 -0.004212 13 H -0.080042 0.390619 -0.002288 -0.000053 0.000001 -0.008473 14 H 0.000001 -0.000176 0.000000 0.370655 -0.042803 -0.001196 15 H 0.000000 0.000000 0.000000 -0.047838 0.393083 -0.000061 16 H 0.000000 -0.000002 0.000000 -0.077643 0.393155 0.000024 7 8 9 10 11 12 1 C 0.000169 0.000699 0.000347 0.000320 0.000029 0.390636 2 C -0.026104 -0.024338 -0.012492 0.000861 -0.005727 -0.049255 3 H -0.000035 -0.000022 -0.000013 -0.000002 -0.000005 -0.022086 4 C 0.220919 0.004101 0.000973 -0.022845 -0.177788 -0.000001 5 C -0.089287 0.000213 -0.000068 -0.004062 -0.020980 0.000000 6 C 0.243675 0.375443 0.377921 -0.038941 -0.035372 -0.004212 7 C 5.750819 -0.057968 -0.054531 0.401713 0.267907 0.000025 8 H -0.057968 0.505879 -0.029201 0.002419 0.000727 0.000127 9 H -0.054531 -0.029201 0.487255 -0.002147 0.003428 0.001074 10 H 0.401713 0.002419 -0.002147 0.403986 -0.013352 0.000013 11 H 0.267907 0.000727 0.003428 -0.013352 0.635051 0.000010 12 H 0.000025 0.000127 0.001074 0.000013 0.000010 0.474860 13 H 0.000257 0.000263 0.000179 0.000039 0.000529 0.003284 14 H -0.106147 0.001322 0.001370 0.000070 0.029270 0.000000 15 H 0.002879 0.000001 0.000001 0.000052 0.000050 0.000000 16 H 0.000937 0.000002 0.000001 -0.000120 0.008790 0.000000 13 14 15 16 1 C -0.080042 0.000001 0.000000 0.000000 2 C 0.390619 -0.000176 0.000000 -0.000002 3 H -0.002288 0.000000 0.000000 0.000000 4 C -0.000053 0.370655 -0.047838 -0.077643 5 C 0.000001 -0.042803 0.393083 0.393155 6 C -0.008473 -0.001196 -0.000061 0.000024 7 C 0.000257 -0.106147 0.002879 0.000937 8 H 0.000263 0.001322 0.000001 0.000002 9 H 0.000179 0.001370 0.000001 0.000001 10 H 0.000039 0.000070 0.000052 -0.000120 11 H 0.000529 0.029270 0.000050 0.008790 12 H 0.003284 0.000000 0.000000 0.000000 13 H 0.481688 0.000003 0.000000 0.000000 14 H 0.000003 0.530791 -0.003423 0.003396 15 H 0.000000 -0.003423 0.441170 -0.019221 16 H 0.000000 0.003396 -0.019221 0.478806 Mulliken charges: 1 1 C -0.442663 2 C -0.268043 3 H 0.205990 4 C -0.237496 5 C -0.467426 6 C -0.342370 7 C -0.555226 8 H 0.220332 9 H 0.225902 10 H 0.271995 11 H 0.307432 12 H 0.205525 13 H 0.213995 14 H 0.216868 15 H 0.233308 16 H 0.211877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031148 2 C -0.054048 4 C -0.020628 5 C -0.022241 6 C 0.103864 7 C 0.024201 Electronic spatial extent (au): = 1019.9831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2028 Y= 0.0844 Z= 0.2760 Tot= 0.3528 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3267 YY= -36.7898 ZZ= -41.6659 XY= 0.5308 XZ= -1.4749 YZ= 0.5197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3992 YY= 3.1376 ZZ= -1.7384 XY= 0.5308 XZ= -1.4749 YZ= 0.5197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7831 YYY= -0.8012 ZZZ= 2.4583 XYY= -3.3632 XXY= -4.0259 XXZ= 9.6588 XZZ= -0.9108 YZZ= 1.1409 YYZ= -1.2874 XYZ= -2.1204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1193.6956 YYYY= -122.7841 ZZZZ= -81.6667 XXXY= 20.2375 XXXZ= -10.3872 YYYX= -1.6389 YYYZ= 3.7733 ZZZX= -1.8170 ZZZY= -1.2326 XXYY= -208.0229 XXZZ= -242.2791 YYZZ= -35.8281 XXYZ= 2.9205 YYXZ= -2.9215 ZZXY= 1.7763 N-N= 2.046495680765D+02 E-N=-9.465192471119D+02 KE= 2.309605374883D+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 0.040518376 -0.024766241 0.016564904 2 6 0.025203454 0.061819845 -0.073645088 3 1 -0.008569446 -0.006957902 -0.005962841 4 6 0.139968047 0.007960899 -0.068487364 5 6 -0.028891317 -0.008083978 -0.008626487 6 6 -0.038024989 -0.027084927 0.053708463 7 6 -0.099870970 -0.005267305 0.017998355 8 1 0.001326730 -0.008456640 -0.003691259 9 1 -0.022425273 0.003781022 -0.007218189 10 1 0.022197897 0.008151321 0.006264822 11 1 -0.095009197 0.002047835 0.046999353 12 1 -0.003509825 0.010742791 -0.001393279 13 1 0.030494749 -0.011138346 0.020347582 14 1 0.032097390 -0.004276150 -0.002993010 15 1 0.007618701 -0.030597540 0.007884836 16 1 -0.003124327 0.032125315 0.002249203 ------------------------------------------------------------------- Cartesian Forces: Max 0.139968047 RMS 0.038332369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.097315772 RMS 0.026815754 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 0.00237 0.01149 0.01856 0.02323 Eigenvalues --- 0.02349 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.03844 0.05432 0.05987 0.08457 0.09186 Eigenvalues --- 0.09437 0.12770 0.15092 0.15673 0.15703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21239 Eigenvalues --- 0.22019 0.22020 0.22131 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42822 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.63339975D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.06450602 RMS(Int)= 0.00198734 Iteration 2 RMS(Cart)= 0.00201524 RMS(Int)= 0.00047329 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00047327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03356 0.00000 -0.02365 -0.02365 2.53730 R2 2.02201 0.00363 0.00000 0.00336 0.00336 2.02537 R3 2.02201 0.00219 0.00000 0.00202 0.00202 2.02403 R4 3.82198 -0.09591 0.00000 -0.19163 -0.19163 3.63035 R5 2.02201 0.00699 0.00000 0.00646 0.00646 2.02847 R6 2.56096 -0.01365 0.00000 -0.00962 -0.00962 2.55133 R7 2.67890 0.09732 0.00000 0.08148 0.08148 2.76039 R8 2.02201 0.01753 0.00000 0.01621 0.01621 2.03822 R9 2.02201 0.00085 0.00000 0.00078 0.00078 2.02279 R10 2.02201 0.00517 0.00000 0.00478 0.00478 2.02679 R11 2.91018 -0.01223 0.00000 -0.01350 -0.01350 2.89668 R12 2.02201 0.00841 0.00000 0.00778 0.00778 2.02979 R13 2.02201 0.00593 0.00000 0.00548 0.00548 2.02749 R14 2.02201 0.00110 0.00000 0.00102 0.00102 2.02302 R15 2.02201 0.05184 0.00000 0.04793 0.04793 2.06994 A1 2.09439 0.00164 0.00000 0.00251 0.00250 2.09690 A2 2.09439 0.00708 0.00000 0.01085 0.01085 2.10524 A3 2.09440 -0.00872 0.00000 -0.01336 -0.01337 2.08103 A4 1.97653 0.01077 0.00000 0.01521 0.01529 1.99182 A5 1.91063 0.02870 0.00000 0.04799 0.04821 1.95884 A6 2.33425 -0.03819 0.00000 -0.05814 -0.05836 2.27588 A7 2.30321 -0.02910 0.00000 -0.03658 -0.03660 2.26661 A8 2.09440 -0.01440 0.00000 -0.02473 -0.02480 2.06959 A9 1.84818 0.04517 0.00000 0.06714 0.06716 1.91533 A10 2.09440 -0.00034 0.00000 -0.00052 -0.00053 2.09387 A11 2.09440 0.00653 0.00000 0.01000 0.01000 2.10439 A12 2.09440 -0.00618 0.00000 -0.00947 -0.00947 2.08492 A13 1.96363 -0.00785 0.00000 -0.01116 -0.01117 1.95246 A14 1.76749 0.00610 0.00000 0.01034 0.01043 1.77793 A15 1.99477 -0.01621 0.00000 -0.03314 -0.03303 1.96174 A16 1.91063 0.00411 0.00000 0.01061 0.01051 1.92115 A17 1.91063 0.01472 0.00000 0.02276 0.02242 1.93305 A18 1.91063 -0.00100 0.00000 0.00112 0.00089 1.91152 A19 2.10272 -0.01856 0.00000 -0.01866 -0.01924 2.08348 A20 2.24732 -0.01545 0.00000 -0.02923 -0.02996 2.21736 A21 1.13534 0.07028 0.00000 0.14223 0.14365 1.27899 A22 1.91063 0.02827 0.00000 0.03317 0.03204 1.94268 A23 1.91063 -0.03873 0.00000 -0.06020 -0.06059 1.85005 A24 1.91063 -0.02109 0.00000 -0.03824 -0.03694 1.87369 D1 -2.74464 -0.00681 0.00000 -0.02449 -0.02503 -2.76966 D2 0.07952 -0.01220 0.00000 -0.02504 -0.02451 0.05501 D3 0.39696 -0.00430 0.00000 -0.01794 -0.01847 0.37848 D4 -3.06208 -0.00969 0.00000 -0.01849 -0.01795 -3.08003 D5 2.02444 0.00494 0.00000 0.00874 0.00861 2.03305 D6 -2.22064 0.00978 0.00000 0.02212 0.02184 -2.19880 D7 -0.16864 0.00486 0.00000 0.01453 0.01407 -0.15456 D8 -0.69761 -0.00857 0.00000 -0.02289 -0.02244 -0.72005 D9 1.34050 -0.00373 0.00000 -0.00952 -0.00921 1.33128 D10 -2.89069 -0.00865 0.00000 -0.01711 -0.01698 -2.90767 D11 -2.18250 -0.03616 0.00000 -0.09263 -0.09249 -2.27498 D12 0.95910 -0.03524 0.00000 -0.09025 -0.09010 0.86900 D13 0.62420 -0.02051 0.00000 -0.05498 -0.05513 0.56907 D14 -2.51739 -0.01959 0.00000 -0.05259 -0.05274 -2.57013 D15 -2.79997 -0.00706 0.00000 -0.02373 -0.02317 -2.82314 D16 0.59310 0.02073 0.00000 0.05268 0.05146 0.64456 D17 -1.07578 -0.01050 0.00000 -0.01567 -0.01467 -1.09046 D18 0.64207 -0.01443 0.00000 -0.04690 -0.04657 0.59550 D19 -2.24805 0.01336 0.00000 0.02951 0.02807 -2.21998 D20 2.36625 -0.01787 0.00000 -0.03885 -0.03807 2.32819 D21 2.15803 0.03619 0.00000 0.08356 0.08387 2.24190 D22 -1.19084 0.00874 0.00000 0.01361 0.01312 -1.17772 D23 0.90355 -0.02349 0.00000 -0.04978 -0.04941 0.85415 D24 0.20728 0.03067 0.00000 0.07089 0.07122 0.27850 D25 -3.14159 0.00321 0.00000 0.00094 0.00047 -3.14112 D26 -1.04720 -0.02902 0.00000 -0.06245 -0.06205 -1.10925 D27 -1.88711 0.02036 0.00000 0.04909 0.04918 -1.83793 D28 1.04720 -0.00709 0.00000 -0.02086 -0.02157 1.02563 D29 3.14159 -0.03932 0.00000 -0.08425 -0.08409 3.05750 Item Value Threshold Converged? Maximum Force 0.097316 0.000450 NO RMS Force 0.026816 0.000300 NO Maximum Displacement 0.308712 0.001800 NO RMS Displacement 0.064891 0.001200 NO Predicted change in Energy=-7.325039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.253123 -1.257347 -3.338953 2 6 0 -5.364172 -1.833429 -2.513913 3 1 0 -7.220516 -0.974119 -2.974751 4 6 0 -1.432347 -1.423658 -1.627873 5 6 0 -0.695199 -1.073190 -0.552431 6 6 0 -3.540359 -1.688050 -3.099742 7 6 0 -2.690164 -0.869090 -2.121931 8 1 0 -3.223792 -2.714437 -3.093284 9 1 0 -3.460659 -1.294524 -4.094681 10 1 0 -2.989819 0.158608 -2.112319 11 1 0 -2.895585 -1.278645 -1.126997 12 1 0 -6.008814 -1.080734 -4.366723 13 1 0 -5.768818 -2.000954 -1.533900 14 1 0 -0.969881 -2.020493 -2.398098 15 1 0 0.355815 -0.899959 -0.658002 16 1 0 -1.152857 -0.967993 0.411831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342683 0.000000 3 H 1.071778 2.096854 0.000000 4 C 5.118138 4.051201 5.959787 0.000000 5 C 6.220060 5.121004 6.961121 1.350108 0.000000 6 C 2.757139 1.921099 3.750849 2.584573 3.868047 7 C 3.785045 2.869481 4.611119 1.460733 2.546541 8 H 3.370507 2.386017 4.360798 2.650059 3.942512 9 H 2.893158 2.532313 3.936169 3.196226 4.499365 10 H 3.762806 3.125226 4.463816 2.272438 3.035764 11 H 4.020729 2.885349 4.712956 1.553374 2.283427 12 H 1.071070 2.101194 1.848560 5.344431 6.540901 13 H 2.011398 1.073419 2.288639 4.375738 5.250299 14 H 5.420356 4.399796 6.363794 1.078579 2.092682 15 H 7.140959 6.085559 7.922980 2.100580 1.070414 16 H 6.337572 5.200397 6.948774 2.108587 1.072529 6 7 8 9 10 6 C 0.000000 7 C 1.532854 0.000000 8 H 1.074117 2.152578 0.000000 9 H 1.072902 2.160185 1.753584 0.000000 10 H 2.165236 1.070537 3.044901 2.502607 0.000000 11 H 2.115436 1.095366 2.456725 3.021044 1.745118 12 H 2.840306 4.012147 3.470876 2.571538 3.966438 13 H 2.741496 3.332418 3.068859 3.519125 3.566667 14 H 2.685179 2.088390 2.458649 3.099904 2.985014 15 H 4.665121 3.379649 4.694306 5.150914 3.798536 16 H 4.306947 2.965306 4.429973 5.073580 3.318884 11 12 13 14 15 11 H 0.000000 12 H 4.497464 0.000000 13 H 2.990446 2.988192 0.000000 14 H 2.423711 5.490854 4.876169 0.000000 15 H 3.306806 7.368568 6.284148 2.457845 0.000000 16 H 2.345549 6.813780 5.114682 3.006150 1.850746 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 -3.121954 -0.173965 0.241724 2 6 0 -2.012210 -0.457854 -0.458756 3 1 0 -3.845815 -0.939868 0.436985 4 6 0 1.963087 0.257811 -0.147209 5 6 0 3.086795 -0.472738 0.015178 6 6 0 -0.568452 0.777835 -0.177229 7 6 0 0.646567 0.099415 0.465513 8 1 0 -0.334866 1.077250 -1.181975 9 1 0 -0.869909 1.636052 0.391723 10 1 0 0.434945 -0.207862 1.468931 11 1 0 0.832046 -0.806638 -0.121420 12 1 0 -3.298267 0.817604 0.606271 13 1 0 -2.001168 -1.472627 -0.808532 14 1 0 2.044929 1.239681 -0.586034 15 1 0 4.016472 0.015311 0.223247 16 1 0 3.058637 -1.541930 -0.064527 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3606514 1.2373537 1.1958617 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 205.4293128335 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 -0.023528 0.000813 -0.002031 Ang= -2.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4721709. 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) = -231.503993843 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0027 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 0.026278528 -0.019222064 0.012733371 2 6 0.037529886 0.056003494 -0.060973351 3 1 -0.007010987 -0.006986754 -0.005998255 4 6 0.104202026 0.020691021 -0.064596580 5 6 -0.029754361 -0.010566357 -0.010408545 6 6 -0.048508393 -0.028488915 0.041579573 7 6 -0.069235099 -0.041284317 0.062994386 8 1 0.003886713 -0.004683991 -0.003262549 9 1 -0.017784250 0.001983990 -0.005063608 10 1 0.022269592 0.008556826 -0.000554300 11 1 -0.072270812 0.015140588 0.016894249 12 1 -0.002366951 0.009621264 -0.000315638 13 1 0.027054790 -0.009120987 0.012629327 14 1 0.020839035 0.007405609 -0.004109063 15 1 0.006969785 -0.029225360 0.008987793 16 1 -0.002099500 0.030175954 -0.000536811 ------------------------------------------------------------------- Cartesian Forces: Max 0.104202026 RMS 0.032825650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092435978 RMS 0.021347424 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= -7.41D-02 DEPred=-7.33D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1700D+00 Trust test= 1.01D+00 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10411696 RMS(Int)= 0.02529819 Iteration 2 RMS(Cart)= 0.04332076 RMS(Int)= 0.00256529 Iteration 3 RMS(Cart)= 0.00032164 RMS(Int)= 0.00255716 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00255716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53730 -0.02225 -0.04731 0.00000 -0.04731 2.48999 R2 2.02537 0.00244 0.00672 0.00000 0.00672 2.03209 R3 2.02403 0.00135 0.00404 0.00000 0.00404 2.02807 R4 3.63035 -0.09244 -0.38325 0.00000 -0.38325 3.24710 R5 2.02847 0.00276 0.01292 0.00000 0.01292 2.04139 R6 2.55133 -0.01764 -0.01925 0.00000 -0.01925 2.53209 R7 2.76039 0.05533 0.16296 0.00000 0.16296 2.92335 R8 2.03822 0.00777 0.03243 0.00000 0.03243 2.07064 R9 2.02279 0.00123 0.00156 0.00000 0.00156 2.02435 R10 2.02679 0.00337 0.00956 0.00000 0.00956 2.03634 R11 2.89668 -0.00457 -0.02701 0.00000 -0.02701 2.86967 R12 2.02979 0.00560 0.01556 0.00000 0.01556 2.04535 R13 2.02749 0.00410 0.01097 0.00000 0.01097 2.03846 R14 2.02302 0.00198 0.00203 0.00000 0.00203 2.02505 R15 2.06994 0.02324 0.09587 0.00000 0.09587 2.16581 A1 2.09690 0.00232 0.00501 0.00000 0.00497 2.10187 A2 2.10524 0.00495 0.02169 0.00000 0.02166 2.12689 A3 2.08103 -0.00729 -0.02674 0.00000 -0.02677 2.05426 A4 1.99182 0.01514 0.03057 0.00000 0.03068 2.02250 A5 1.95884 0.02102 0.09642 0.00000 0.09753 2.05637 A6 2.27588 -0.03430 -0.11673 0.00000 -0.11787 2.15801 A7 2.26661 -0.02026 -0.07320 0.00000 -0.07347 2.19315 A8 2.06959 -0.00691 -0.04961 0.00000 -0.05015 2.01944 A9 1.91533 0.02865 0.13431 0.00000 0.13432 2.04966 A10 2.09387 0.00074 -0.00105 0.00000 -0.00105 2.09282 A11 2.10439 0.00498 0.01999 0.00000 0.01999 2.12438 A12 2.08492 -0.00572 -0.01895 0.00000 -0.01895 2.06597 A13 1.95246 -0.00723 -0.02233 0.00000 -0.02225 1.93021 A14 1.77793 0.00812 0.02087 0.00000 0.02140 1.79933 A15 1.96174 -0.01327 -0.06606 0.00000 -0.06536 1.89639 A16 1.92115 0.00130 0.02103 0.00000 0.02041 1.94156 A17 1.93305 0.01213 0.04483 0.00000 0.04272 1.97577 A18 1.91152 -0.00141 0.00178 0.00000 0.00048 1.91200 A19 2.08348 -0.01328 -0.03848 0.00000 -0.04343 2.04005 A20 2.21736 -0.01736 -0.05992 0.00000 -0.06204 2.15532 A21 1.27899 0.05872 0.28730 0.00000 0.29423 1.57322 A22 1.94268 0.02308 0.06408 0.00000 0.05657 1.99925 A23 1.85005 -0.02698 -0.12118 0.00000 -0.12107 1.72897 A24 1.87369 -0.01657 -0.07388 0.00000 -0.06698 1.80671 D1 -2.76966 -0.00783 -0.05005 0.00000 -0.05298 -2.82265 D2 0.05501 -0.01011 -0.04901 0.00000 -0.04608 0.00893 D3 0.37848 -0.00562 -0.03695 0.00000 -0.03988 0.33861 D4 -3.08003 -0.00790 -0.03591 0.00000 -0.03298 -3.11301 D5 2.03305 0.00510 0.01721 0.00000 0.01631 2.04936 D6 -2.19880 0.00796 0.04367 0.00000 0.04189 -2.15691 D7 -0.15456 0.00501 0.02815 0.00000 0.02531 -0.12925 D8 -0.72005 -0.00752 -0.04489 0.00000 -0.04211 -0.76217 D9 1.33128 -0.00466 -0.01843 0.00000 -0.01653 1.31475 D10 -2.90767 -0.00761 -0.03395 0.00000 -0.03311 -2.94078 D11 -2.27498 -0.03316 -0.18497 0.00000 -0.18379 -2.45877 D12 0.86900 -0.03169 -0.18019 0.00000 -0.17901 0.68999 D13 0.56907 -0.02145 -0.11026 0.00000 -0.11144 0.45763 D14 -2.57013 -0.01997 -0.10548 0.00000 -0.10666 -2.67679 D15 -2.82314 -0.00618 -0.04635 0.00000 -0.04191 -2.86505 D16 0.64456 0.01992 0.10293 0.00000 0.09651 0.74108 D17 -1.09046 -0.00423 -0.02935 0.00000 -0.02500 -1.11546 D18 0.59550 -0.01305 -0.09314 0.00000 -0.09028 0.50522 D19 -2.21998 0.01305 0.05614 0.00000 0.04814 -2.17184 D20 2.32819 -0.01110 -0.07614 0.00000 -0.07337 2.25481 D21 2.24190 0.03384 0.16774 0.00000 0.16943 2.41133 D22 -1.17772 0.00551 0.02623 0.00000 0.02418 -1.15354 D23 0.85415 -0.01793 -0.09881 0.00000 -0.09734 0.75680 D24 0.27850 0.02727 0.14245 0.00000 0.14426 0.42276 D25 -3.14112 -0.00106 0.00094 0.00000 -0.00099 3.14108 D26 -1.10925 -0.02451 -0.12410 0.00000 -0.12251 -1.23176 D27 -1.83793 0.02020 0.09837 0.00000 0.09883 -1.73910 D28 1.02563 -0.00813 -0.04314 0.00000 -0.04642 0.97921 D29 3.05750 -0.03158 -0.16818 0.00000 -0.16795 2.88956 Item Value Threshold Converged? Maximum Force 0.092436 0.000450 NO RMS Force 0.021347 0.000300 NO Maximum Displacement 0.638471 0.001800 NO RMS Displacement 0.131835 0.001200 NO Predicted change in Energy=-1.060241D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.137384 -1.242305 -3.368632 2 6 0 -5.262875 -1.791986 -2.550536 3 1 0 -7.124380 -0.992238 -3.022727 4 6 0 -1.406584 -1.438479 -1.673969 5 6 0 -0.672463 -1.059623 -0.619014 6 6 0 -3.618110 -1.700689 -3.039345 7 6 0 -2.807780 -0.894406 -2.039691 8 1 0 -3.307688 -2.737509 -3.050448 9 1 0 -3.577338 -1.300954 -4.040422 10 1 0 -3.072011 0.142714 -1.985683 11 1 0 -3.233449 -1.330197 -1.068901 12 1 0 -5.904351 -1.044728 -4.397436 13 1 0 -5.575530 -1.986496 -1.534972 14 1 0 -0.879176 -2.026307 -2.433535 15 1 0 0.387961 -0.945704 -0.719410 16 1 0 -1.119129 -0.869106 0.342955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317648 0.000000 3 H 1.075335 2.080328 0.000000 4 C 5.028999 3.970430 5.891644 0.000000 5 C 6.120386 5.033787 6.885464 1.339923 0.000000 6 C 2.581722 1.718290 3.577165 2.612250 3.865979 7 C 3.601858 2.663476 4.428202 1.546971 2.570058 8 H 3.216217 2.228605 4.196889 2.682605 3.958735 9 H 2.647372 2.302587 3.703042 3.214216 4.494726 10 H 3.636939 2.976912 4.334197 2.317538 3.011848 11 H 3.705310 2.554811 4.367035 1.927503 2.614241 12 H 1.073210 2.093066 1.838764 5.272781 6.453630 13 H 2.057136 1.080258 2.366622 4.207107 5.073276 14 H 5.397945 4.391516 6.357595 1.095738 2.066324 15 H 7.048863 6.000097 7.857652 2.091507 1.071241 16 H 6.252842 5.137570 6.885203 2.115372 1.077586 6 7 8 9 10 6 C 0.000000 7 C 1.518563 0.000000 8 H 1.082350 2.160687 0.000000 9 H 1.078705 2.181840 1.765347 0.000000 10 H 2.192386 1.071612 3.079765 2.561539 0.000000 11 H 2.041537 1.146098 2.431577 2.991496 1.742417 12 H 2.738904 3.894908 3.379725 2.368143 3.904960 13 H 2.485219 3.017920 2.829097 3.277196 3.317270 14 H 2.823967 2.270645 2.604623 3.223088 3.116689 15 H 4.690490 3.458111 4.722513 5.184488 3.841811 16 H 4.286768 2.920476 4.449259 5.044132 3.203137 11 12 13 14 15 11 H 0.000000 12 H 4.277189 0.000000 13 H 2.476548 3.031295 0.000000 14 H 2.808807 5.483866 4.781708 0.000000 15 H 3.658496 7.289092 6.108323 2.389888 0.000000 16 H 2.583852 6.737989 4.963333 3.017546 1.845483 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 -3.032966 -0.150224 0.234494 2 6 0 -1.933437 -0.362372 -0.459930 3 1 0 -3.780730 -0.918420 0.318584 4 6 0 1.960929 0.329558 -0.114291 5 6 0 3.078221 -0.399539 0.010090 6 6 0 -0.624463 0.702562 -0.135853 7 6 0 0.563140 -0.064191 0.418875 8 1 0 -0.401551 1.120389 -1.109101 9 1 0 -0.970421 1.484354 0.521962 10 1 0 0.399763 -0.500962 1.383702 11 1 0 0.543488 -0.964802 -0.289682 12 1 0 -3.225521 0.788456 0.717797 13 1 0 -1.818766 -1.322412 -0.941729 14 1 0 2.103574 1.366080 -0.439737 15 1 0 4.011959 0.084430 0.213716 16 1 0 3.069669 -1.471872 -0.095832 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8683724 1.2809802 1.2429786 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 207.8518677683 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998688 -0.051108 0.001472 -0.002789 Ang= -5.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4721990. 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) = -231.603687276 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0032 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 -0.006765738 -0.007316893 0.003091251 2 6 0.051041933 0.040800067 -0.029132477 3 1 -0.003962426 -0.006614904 -0.006090639 4 6 0.036522350 0.034071064 -0.038353200 5 6 -0.023217239 -0.009700260 -0.007301672 6 6 -0.054550468 -0.028427530 0.011013516 7 6 -0.029522846 -0.079879235 0.094028699 8 1 0.009365305 0.001964161 -0.002126573 9 1 -0.005816559 -0.000747819 -0.001609305 10 1 0.019671407 0.008551439 -0.009196662 11 1 -0.009450879 0.026135897 -0.015584039 12 1 -0.000006153 0.007524767 0.001737113 13 1 0.016007538 -0.005489117 -0.000814293 14 1 -0.004456483 0.019256074 -0.003693652 15 1 0.005292483 -0.023917426 0.009992323 16 1 -0.000152224 0.023789715 -0.005960389 ------------------------------------------------------------------- Cartesian Forces: Max 0.094028699 RMS 0.026504885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064319350 RMS 0.013286543 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01318 0.01858 0.02262 Eigenvalues --- 0.02664 0.02681 0.02682 0.02692 0.02794 Eigenvalues --- 0.04148 0.05102 0.06750 0.07590 0.09243 Eigenvalues --- 0.12234 0.12400 0.14441 0.15179 0.15961 Eigenvalues --- 0.15991 0.16000 0.16000 0.16693 0.21393 Eigenvalues --- 0.21990 0.22048 0.22946 0.28817 0.37121 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38267 0.42097 Eigenvalues --- 0.53585 0.54287 RFO step: Lambda=-6.80713038D-02 EMin= 2.29969335D-03 Quartic linear search produced a step of 0.71955. Iteration 1 RMS(Cart)= 0.11117175 RMS(Int)= 0.04861033 Iteration 2 RMS(Cart)= 0.05262069 RMS(Int)= 0.01943854 Iteration 3 RMS(Cart)= 0.03201009 RMS(Int)= 0.00536482 Iteration 4 RMS(Cart)= 0.00013193 RMS(Int)= 0.00536406 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00536406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48999 0.00524 -0.03404 0.03611 0.00207 2.49206 R2 2.03209 0.00014 0.00484 -0.00304 0.00179 2.03388 R3 2.02807 -0.00028 0.00291 -0.00294 -0.00003 2.02804 R4 3.24710 -0.06432 -0.27577 -0.26444 -0.54021 2.70689 R5 2.04139 -0.00441 0.00930 -0.01958 -0.01028 2.03111 R6 2.53209 -0.01526 -0.01385 -0.02117 -0.03502 2.49707 R7 2.92335 -0.01334 0.11726 -0.11355 0.00371 2.92706 R8 2.07064 -0.00991 0.02333 -0.04620 -0.02286 2.04778 R9 2.02435 0.00176 0.00112 0.00443 0.00555 2.02990 R10 2.03634 -0.00105 0.00688 -0.00848 -0.00160 2.03474 R11 2.86967 0.01202 -0.01943 0.06073 0.04130 2.91097 R12 2.04535 0.00083 0.01120 -0.00527 0.00593 2.05127 R13 2.03846 0.00100 0.00789 -0.00248 0.00541 2.04387 R14 2.02505 0.00296 0.00146 0.00762 0.00908 2.03413 R15 2.16581 -0.01963 0.06898 -0.10385 -0.03487 2.13095 A1 2.10187 0.00386 0.00358 0.01958 0.02310 2.12497 A2 2.12689 0.00070 0.01558 -0.00926 0.00626 2.13316 A3 2.05426 -0.00458 -0.01926 -0.01045 -0.02977 2.02449 A4 2.02250 0.02403 0.02208 0.09917 0.11875 2.14125 A5 2.05637 0.00324 0.07018 -0.01833 0.05090 2.10727 A6 2.15801 -0.02462 -0.08481 -0.05230 -0.14092 2.01709 A7 2.19315 -0.00495 -0.05286 0.02005 -0.03375 2.15940 A8 2.01944 0.00699 -0.03608 0.07268 0.03558 2.05503 A9 2.04966 -0.00101 0.09665 -0.08562 0.01015 2.05981 A10 2.09282 0.00287 -0.00076 0.01737 0.01654 2.10935 A11 2.12438 0.00156 0.01438 -0.00348 0.01082 2.13520 A12 2.06597 -0.00444 -0.01364 -0.01401 -0.02773 2.03824 A13 1.93021 -0.00297 -0.01601 0.00394 -0.01237 1.91785 A14 1.79933 0.01062 0.01540 0.07290 0.08903 1.88837 A15 1.89639 -0.00661 -0.04703 -0.00936 -0.05572 1.84067 A16 1.94156 -0.00439 0.01469 -0.03912 -0.02512 1.91644 A17 1.97577 0.00484 0.03074 -0.00985 0.01901 1.99478 A18 1.91200 -0.00116 0.00034 -0.01087 -0.01011 1.90189 A19 2.04005 -0.00113 -0.03125 0.01624 -0.02963 2.01042 A20 2.15532 -0.01735 -0.04464 -0.09149 -0.14263 2.01269 A21 1.57322 0.02192 0.21171 0.00013 0.21751 1.79073 A22 1.99925 0.00940 0.04071 0.00181 0.01964 2.01889 A23 1.72897 0.00341 -0.08712 0.15371 0.06405 1.79302 A24 1.80671 -0.00580 -0.04820 0.01843 -0.01936 1.78735 D1 -2.82265 -0.00976 -0.03812 -0.10594 -0.15045 -2.97309 D2 0.00893 -0.00577 -0.03316 -0.02291 -0.04969 -0.04076 D3 0.33861 -0.00829 -0.02869 -0.09728 -0.13235 0.20625 D4 -3.11301 -0.00430 -0.02373 -0.01424 -0.03159 3.13858 D5 2.04936 0.00470 0.01174 0.03441 0.04249 2.09185 D6 -2.15691 0.00409 0.03014 0.03127 0.05781 -2.09910 D7 -0.12925 0.00517 0.01821 0.05068 0.06320 -0.06606 D8 -0.76217 -0.00576 -0.03030 -0.06300 -0.08832 -0.85049 D9 1.31475 -0.00638 -0.01190 -0.06614 -0.07300 1.24175 D10 -2.94078 -0.00530 -0.02383 -0.04673 -0.06761 -3.00839 D11 -2.45877 -0.02567 -0.13224 -0.19943 -0.33126 -2.79003 D12 0.68999 -0.02382 -0.12881 -0.17907 -0.30747 0.38252 D13 0.45763 -0.02019 -0.08019 -0.17198 -0.25258 0.20505 D14 -2.67679 -0.01835 -0.07675 -0.15163 -0.22878 -2.90558 D15 -2.86505 -0.00755 -0.03015 -0.07603 -0.09702 -2.96207 D16 0.74108 0.01215 0.06945 0.10297 0.15790 0.89898 D17 -1.11546 0.00748 -0.01799 0.09850 0.08679 -1.02867 D18 0.50522 -0.01402 -0.06496 -0.12241 -0.17882 0.32640 D19 -2.17184 0.00569 0.03464 0.05660 0.07610 -2.09573 D20 2.25481 0.00102 -0.05280 0.05213 0.00499 2.25981 D21 2.41133 0.02339 0.12191 0.13619 0.26080 2.67213 D22 -1.15354 -0.00143 0.01740 -0.05239 -0.03798 -1.19152 D23 0.75680 -0.00314 -0.07004 0.05248 -0.01672 0.74008 D24 0.42276 0.01475 0.10380 0.06765 0.17430 0.59706 D25 3.14108 -0.01008 -0.00071 -0.12093 -0.12448 3.01659 D26 -1.23176 -0.01179 -0.08815 -0.01605 -0.10322 -1.33499 D27 -1.73910 0.01604 0.07111 0.11990 0.19302 -1.54608 D28 0.97921 -0.00878 -0.03340 -0.06868 -0.10576 0.87345 D29 2.88956 -0.01049 -0.12084 0.03620 -0.08450 2.80505 Item Value Threshold Converged? Maximum Force 0.064319 0.000450 NO RMS Force 0.013287 0.000300 NO Maximum Displacement 0.418509 0.001800 NO RMS Displacement 0.151148 0.001200 NO Predicted change in Energy=-7.982166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.026786 -1.211759 -3.416232 2 6 0 -5.112739 -1.739226 -2.625422 3 1 0 -7.044723 -1.076464 -3.093918 4 6 0 -1.449208 -1.422833 -1.706586 5 6 0 -0.674034 -1.026016 -0.712744 6 6 0 -3.718053 -1.745915 -2.951985 7 6 0 -2.924265 -0.981460 -1.875698 8 1 0 -3.384141 -2.778010 -2.991544 9 1 0 -3.651773 -1.316722 -3.942538 10 1 0 -3.094204 0.080767 -1.837369 11 1 0 -3.399082 -1.337549 -0.916876 12 1 0 -5.811313 -0.923653 -4.427326 13 1 0 -5.354064 -2.016685 -1.615468 14 1 0 -0.988747 -1.979793 -2.514079 15 1 0 0.395739 -1.081711 -0.792381 16 1 0 -1.072895 -0.660985 0.218400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318743 0.000000 3 H 1.076283 2.095543 0.000000 4 C 4.890977 3.790227 5.775330 0.000000 5 C 5.999608 4.885602 6.801339 1.321394 0.000000 6 C 2.414766 1.432424 3.396328 2.608267 3.846883 7 C 3.471587 2.434279 4.297820 1.548935 2.533374 8 H 3.101140 2.049675 4.038018 2.689161 3.950581 9 H 2.434893 2.011896 3.505708 3.140387 4.402614 10 H 3.572600 2.829821 4.304033 2.232471 2.889113 11 H 3.628695 2.452976 4.254218 2.105451 2.750384 12 H 1.073194 2.097623 1.822807 5.165226 6.340365 13 H 2.084037 1.074815 2.434780 3.950805 4.868164 14 H 5.175479 4.132502 6.150370 1.083639 2.062411 15 H 6.939043 5.842576 7.788297 2.087095 1.074178 16 H 6.168868 5.056705 6.841549 2.104185 1.076739 6 7 8 9 10 6 C 0.000000 7 C 1.540417 0.000000 8 H 1.085487 2.164299 0.000000 9 H 1.081570 2.216641 1.763910 0.000000 10 H 2.228974 1.076418 3.096577 2.587585 0.000000 11 H 2.100041 1.127648 2.525747 3.036267 1.718103 12 H 2.689699 3.853465 3.375096 2.247918 3.885797 13 H 2.129819 2.653928 2.520674 2.966985 3.091200 14 H 2.774089 2.269455 2.569637 3.093843 3.022712 15 H 4.693436 3.493716 4.690548 5.134303 3.824010 16 H 4.269107 2.813453 4.486356 4.939029 2.976922 11 12 13 14 15 11 H 0.000000 12 H 4.279419 0.000000 13 H 2.184310 3.051285 0.000000 14 H 2.961967 5.294628 4.457001 0.000000 15 H 3.805472 7.194810 5.883186 2.384868 0.000000 16 H 2.675395 6.641111 4.850712 3.035255 1.831823 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 -2.949297 -0.144910 0.259153 2 6 0 -1.819748 -0.218343 -0.417463 3 1 0 -3.731983 -0.873261 0.135479 4 6 0 1.905490 0.368927 -0.038607 5 6 0 3.044192 -0.297396 0.035249 6 6 0 -0.689733 0.613301 -0.128894 7 6 0 0.520354 -0.260587 0.251754 8 1 0 -0.459792 1.192965 -1.017375 9 1 0 -1.017751 1.284195 0.653474 10 1 0 0.440418 -0.785465 1.188124 11 1 0 0.468317 -1.098614 -0.500969 12 1 0 -3.158170 0.659263 0.938434 13 1 0 -1.634234 -1.036217 -1.089694 14 1 0 1.957201 1.441899 -0.181184 15 1 0 3.979196 0.219990 0.144497 16 1 0 3.089254 -1.370699 -0.037941 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2503545 1.3480500 1.3096159 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 213.4414710873 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997704 -0.067566 0.000722 -0.004575 Ang= -7.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722387. 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) = -231.663477542 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0013 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 -0.011946787 -0.007629551 0.006231665 2 6 -0.049451733 0.022682489 0.011374169 3 1 0.000727437 -0.003630115 -0.002162598 4 6 0.000928469 0.024278480 -0.017218929 5 6 -0.004093162 -0.007002302 0.001176681 6 6 0.035163757 -0.005655317 -0.020333978 7 6 -0.003633588 -0.048062713 0.053054429 8 1 0.009335291 0.000723710 -0.000102922 9 1 0.015656551 0.000110826 -0.001493111 10 1 0.007694087 0.004354976 -0.013964880 11 1 0.007812741 0.009956306 -0.014836842 12 1 0.002224629 0.004197755 0.000767792 13 1 -0.005976652 -0.004152922 -0.000722407 14 1 -0.004784521 0.009151810 -0.002531571 15 1 -0.000436567 -0.011430119 0.006441392 16 1 0.000780049 0.012106685 -0.005678891 ------------------------------------------------------------------- Cartesian Forces: Max 0.053054429 RMS 0.016234867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066310501 RMS 0.010305646 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= -5.98D-02 DEPred=-7.98D-02 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1127D+00 Trust test= 7.49D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01337 0.01860 0.02197 Eigenvalues --- 0.02488 0.02682 0.02685 0.02688 0.03246 Eigenvalues --- 0.04278 0.05071 0.06071 0.08969 0.11469 Eigenvalues --- 0.12162 0.13370 0.15238 0.15960 0.15996 Eigenvalues --- 0.15999 0.16000 0.16694 0.20038 0.21389 Eigenvalues --- 0.21956 0.22214 0.23802 0.28793 0.37124 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37338 0.37913 0.41832 Eigenvalues --- 0.53481 0.54149 RFO step: Lambda=-4.57530377D-02 EMin= 2.29920689D-03 Quartic linear search produced a step of -0.02895. Iteration 1 RMS(Cart)= 0.10537307 RMS(Int)= 0.01252907 Iteration 2 RMS(Cart)= 0.01884592 RMS(Int)= 0.00161671 Iteration 3 RMS(Cart)= 0.00010162 RMS(Int)= 0.00161472 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00161472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49206 0.00051 -0.00006 0.00280 0.00274 2.49480 R2 2.03388 -0.00179 -0.00005 -0.00336 -0.00341 2.03047 R3 2.02804 0.00085 0.00000 0.00151 0.00151 2.02956 R4 2.70689 0.06631 0.01564 0.27621 0.29185 2.99874 R5 2.03111 0.00174 0.00030 0.00084 0.00114 2.03225 R6 2.49707 -0.00264 0.00101 -0.01049 -0.00948 2.48759 R7 2.92706 -0.01691 -0.00011 -0.03613 -0.03624 2.89083 R8 2.04778 -0.00485 0.00066 -0.01499 -0.01432 2.03346 R9 2.02990 -0.00032 -0.00016 0.00041 0.00025 2.03015 R10 2.03474 -0.00110 0.00005 -0.00261 -0.00256 2.03218 R11 2.91097 0.00340 -0.00120 0.01630 0.01510 2.92607 R12 2.05127 0.00219 -0.00017 0.00477 0.00460 2.05587 R13 2.04387 0.00237 -0.00016 0.00521 0.00506 2.04893 R14 2.03413 0.00259 -0.00026 0.00678 0.00652 2.04065 R15 2.13095 -0.01905 0.00101 -0.04847 -0.04746 2.08348 A1 2.12497 0.00108 -0.00067 0.00854 0.00788 2.13285 A2 2.13316 -0.00146 -0.00018 -0.00408 -0.00426 2.12889 A3 2.02449 0.00040 0.00086 -0.00443 -0.00356 2.02092 A4 2.14125 0.01381 -0.00344 0.06612 0.06105 2.20230 A5 2.10727 -0.01196 -0.00147 -0.02497 -0.02812 2.07915 A6 2.01709 -0.00064 0.00408 -0.02190 -0.01942 1.99768 A7 2.15940 0.00211 0.00098 0.00186 0.00215 2.16154 A8 2.05503 0.00371 -0.00103 0.02224 0.02056 2.07558 A9 2.05981 -0.00532 -0.00029 -0.01510 -0.01611 2.04370 A10 2.10935 0.00175 -0.00048 0.00989 0.00942 2.11877 A11 2.13520 -0.00038 -0.00031 0.00102 0.00071 2.13591 A12 2.03824 -0.00137 0.00080 -0.01101 -0.01020 2.02804 A13 1.91785 0.00572 0.00036 0.02121 0.02193 1.93978 A14 1.88837 0.00353 -0.00258 0.05061 0.04816 1.93652 A15 1.84067 0.00721 0.00161 0.03326 0.03526 1.87593 A16 1.91644 -0.00523 0.00073 -0.03239 -0.03306 1.88338 A17 1.99478 -0.01019 -0.00055 -0.04952 -0.05097 1.94381 A18 1.90189 0.00010 0.00029 -0.01509 -0.01771 1.88418 A19 2.01042 0.00024 0.00086 -0.01338 -0.01867 1.99175 A20 2.01269 -0.00460 0.00413 -0.08142 -0.08264 1.93005 A21 1.79073 0.00471 -0.00630 0.12002 0.11325 1.90399 A22 2.01889 -0.00449 -0.00057 -0.04408 -0.05096 1.96793 A23 1.79302 0.00546 -0.00185 0.05912 0.05575 1.84877 A24 1.78735 0.00238 0.00056 0.01773 0.02190 1.80925 D1 -2.97309 -0.00684 0.00435 -0.11959 -0.11487 -3.08796 D2 -0.04076 0.00011 0.00144 -0.00900 -0.00792 -0.04868 D3 0.20625 -0.00746 0.00383 -0.12065 -0.11645 0.08980 D4 3.13858 -0.00050 0.00091 -0.01006 -0.00951 3.12908 D5 2.09185 0.00036 -0.00123 0.02285 0.02177 2.11361 D6 -2.09910 -0.00050 -0.00167 0.02663 0.02525 -2.07385 D7 -0.06606 0.00493 -0.00183 0.04994 0.04857 -0.01748 D8 -0.85049 -0.00488 0.00256 -0.08142 -0.07932 -0.92981 D9 1.24175 -0.00573 0.00211 -0.07764 -0.07583 1.16591 D10 -3.00839 -0.00030 0.00196 -0.05433 -0.05251 -3.06090 D11 -2.79003 -0.01315 0.00959 -0.24288 -0.23371 -3.02374 D12 0.38252 -0.01330 0.00890 -0.23918 -0.23069 0.15183 D13 0.20505 -0.00952 0.00731 -0.17087 -0.16314 0.04191 D14 -2.90558 -0.00967 0.00662 -0.16717 -0.16013 -3.06571 D15 -2.96207 -0.00478 0.00281 -0.06475 -0.06124 -3.02331 D16 0.89898 0.00820 -0.00457 0.12782 0.12032 1.01930 D17 -1.02867 0.00453 -0.00251 0.07005 0.06897 -0.95970 D18 0.32640 -0.00912 0.00518 -0.13987 -0.13345 0.19294 D19 -2.09573 0.00386 -0.00220 0.05270 0.04810 -2.04763 D20 2.25981 0.00019 -0.00014 -0.00506 -0.00325 2.25655 D21 2.67213 0.00756 -0.00755 0.15446 0.14625 2.81839 D22 -1.19152 -0.00551 0.00110 -0.05439 -0.05209 -1.24361 D23 0.74008 -0.00131 0.00048 -0.01656 -0.01657 0.72352 D24 0.59706 0.00293 -0.00505 0.09925 0.09436 0.69142 D25 3.01659 -0.01013 0.00360 -0.10960 -0.10399 2.91261 D26 -1.33499 -0.00594 0.00299 -0.07177 -0.06846 -1.40345 D27 -1.54608 0.01415 -0.00559 0.17957 0.17246 -1.37362 D28 0.87345 0.00108 0.00306 -0.02928 -0.02588 0.84756 D29 2.80505 0.00528 0.00245 0.00855 0.00964 2.81469 Item Value Threshold Converged? Maximum Force 0.066311 0.000450 NO RMS Force 0.010306 0.000300 NO Maximum Displacement 0.343222 0.001800 NO RMS Displacement 0.118389 0.001200 NO Predicted change in Energy=-3.315906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.142142 -1.198176 -3.457183 2 6 0 -5.233622 -1.721052 -2.654621 3 1 0 -7.183995 -1.162973 -3.196779 4 6 0 -1.413916 -1.402182 -1.702368 5 6 0 -0.610198 -1.002055 -0.739669 6 6 0 -3.668248 -1.761218 -2.911780 7 6 0 -2.897656 -1.037984 -1.780104 8 1 0 -3.307988 -2.786648 -2.959514 9 1 0 -3.484255 -1.297157 -3.874267 10 1 0 -3.024516 0.034056 -1.807380 11 1 0 -3.391542 -1.334829 -0.840138 12 1 0 -5.889370 -0.810505 -4.426349 13 1 0 -5.535689 -2.085236 -1.688881 14 1 0 -1.003122 -1.962653 -2.523966 15 1 0 0.446737 -1.190555 -0.778430 16 1 0 -0.970766 -0.498847 0.139661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320194 0.000000 3 H 1.074480 2.099844 0.000000 4 C 5.047486 3.949509 5.965258 0.000000 5 C 6.166502 5.055695 7.019836 1.316378 0.000000 6 C 2.595117 1.586865 3.577653 2.583331 3.827018 7 C 3.655809 2.586136 4.516115 1.529760 2.513217 8 H 3.286844 2.221828 4.209043 2.661705 3.923079 9 H 2.692233 2.174283 3.763652 3.002412 4.262979 10 H 3.736286 2.945907 4.545830 2.160519 2.835925 11 H 3.799131 2.614340 4.468332 2.158467 2.802982 12 H 1.073996 2.097170 1.819926 5.272556 6.441891 13 H 2.069190 1.075420 2.416865 4.178010 5.131740 14 H 5.278716 4.239407 6.268601 1.076059 2.064183 15 H 7.112601 6.005664 8.004827 2.088175 1.074312 16 H 6.337939 5.241540 7.083581 2.098920 1.075384 6 7 8 9 10 6 C 0.000000 7 C 1.548409 0.000000 8 H 1.087920 2.148768 0.000000 9 H 1.084245 2.190156 1.756823 0.000000 10 H 2.203883 1.079865 3.060088 2.501102 0.000000 11 H 2.133090 1.102532 2.570313 3.035778 1.715841 12 H 2.851519 4.000589 3.566550 2.515195 3.972363 13 H 2.255616 2.839768 2.658785 3.099252 3.288074 14 H 2.700717 2.235531 2.486177 2.902106 2.930252 15 H 4.670112 3.494509 4.626295 5.004825 3.822043 16 H 4.263951 2.772918 4.505721 4.802764 2.879730 11 12 13 14 15 11 H 0.000000 12 H 4.401701 0.000000 13 H 2.425045 3.040355 0.000000 14 H 2.988977 5.368606 4.610484 0.000000 15 H 3.841485 7.321066 6.117091 2.396899 0.000000 16 H 2.742085 6.718500 5.167080 3.039520 1.825011 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 -3.066587 -0.122366 0.288886 2 6 0 -1.941111 -0.218784 -0.394429 3 1 0 -3.910532 -0.758478 0.094914 4 6 0 1.948596 0.355658 -0.021846 5 6 0 3.093484 -0.288632 0.061662 6 6 0 -0.618172 0.620988 -0.143921 7 6 0 0.582427 -0.307016 0.164202 8 1 0 -0.364493 1.217248 -1.017815 9 1 0 -0.814108 1.299839 0.678490 10 1 0 0.514041 -0.769113 1.137803 11 1 0 0.495455 -1.156076 -0.533731 12 1 0 -3.206597 0.619854 1.052413 13 1 0 -1.846211 -0.986945 -1.141055 14 1 0 1.960822 1.422439 -0.162314 15 1 0 4.032468 0.232422 0.030730 16 1 0 3.147335 -1.360278 0.133247 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3399896 1.2732448 1.2386362 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 209.5812408295 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: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002760 -0.001839 0.004193 Ang= -0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4721938. 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) = -231.681965643 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0026 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 0.007978499 -0.005084714 -0.001948695 2 6 0.026314923 0.005502594 0.000045650 3 1 0.001304558 -0.000770000 0.001320913 4 6 -0.003956926 0.009796607 -0.004444932 5 6 0.000876562 -0.004723117 0.002314898 6 6 -0.027748574 0.005449367 -0.003167921 7 6 -0.010064766 -0.014325899 0.021794832 8 1 -0.006174741 0.000229341 0.000522737 9 1 0.002769487 -0.000350759 0.000333329 10 1 0.000830154 0.002586904 -0.008983554 11 1 0.008481508 0.000460155 -0.005461820 12 1 0.000813782 0.001502722 0.000123624 13 1 0.000811758 -0.003170557 0.000266607 14 1 -0.001464626 0.001548723 -0.002027882 15 1 -0.001006163 -0.002742159 0.001952847 16 1 0.000234564 0.004090791 -0.002640632 ------------------------------------------------------------------- Cartesian Forces: Max 0.027748574 RMS 0.007727240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036801634 RMS 0.005427454 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.85D-02 DEPred=-3.32D-02 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 1.4270D+00 2.0284D+00 Trust test= 5.58D-01 RLast= 6.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01306 0.01860 0.02207 Eigenvalues --- 0.02669 0.02682 0.02685 0.03050 0.03876 Eigenvalues --- 0.04225 0.05321 0.05959 0.08861 0.10930 Eigenvalues --- 0.12506 0.13400 0.15381 0.15971 0.15995 Eigenvalues --- 0.15999 0.16000 0.16741 0.20452 0.21756 Eigenvalues --- 0.21865 0.22331 0.28680 0.32735 0.36454 Eigenvalues --- 0.37171 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37471 0.37529 0.41188 Eigenvalues --- 0.53486 0.54405 RFO step: Lambda=-9.31756151D-03 EMin= 2.30356731D-03 Quartic linear search produced a step of -0.11495. Iteration 1 RMS(Cart)= 0.06966166 RMS(Int)= 0.00181072 Iteration 2 RMS(Cart)= 0.00243123 RMS(Int)= 0.00042820 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00042820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49480 -0.00837 -0.00032 -0.01391 -0.01422 2.48058 R2 2.03047 -0.00097 0.00039 -0.00342 -0.00303 2.02744 R3 2.02956 0.00062 -0.00017 0.00219 0.00201 2.03157 R4 2.99874 -0.03680 -0.03355 -0.09371 -0.12726 2.87148 R5 2.03225 0.00109 -0.00013 0.00443 0.00430 2.03655 R6 2.48759 0.00023 0.00109 -0.00111 -0.00002 2.48757 R7 2.89083 -0.00730 0.00417 -0.02136 -0.01720 2.87363 R8 2.03346 0.00018 0.00165 -0.00193 -0.00029 2.03317 R9 2.03015 -0.00058 -0.00003 -0.00163 -0.00165 2.02850 R10 2.03218 -0.00032 0.00029 -0.00126 -0.00097 2.03121 R11 2.92607 -0.00274 -0.00174 -0.00666 -0.00840 2.91767 R12 2.05587 -0.00228 -0.00053 -0.00300 -0.00353 2.05234 R13 2.04893 0.00002 -0.00058 0.00215 0.00157 2.05050 R14 2.04065 0.00270 -0.00075 0.00791 0.00716 2.04781 R15 2.08348 -0.00858 0.00546 -0.03051 -0.02506 2.05842 A1 2.13285 -0.00207 -0.00091 -0.00936 -0.01047 2.12238 A2 2.12889 0.00061 0.00049 0.00148 0.00177 2.13066 A3 2.02092 0.00150 0.00041 0.00901 0.00922 2.03014 A4 2.20230 -0.00806 -0.00702 -0.01425 -0.02203 2.18027 A5 2.07915 0.00558 0.00323 0.00863 0.01110 2.09025 A6 1.99768 0.00262 0.00223 0.01342 0.01489 2.01257 A7 2.16154 0.00199 -0.00025 0.00929 0.00865 2.17019 A8 2.07558 0.00110 -0.00236 0.01056 0.00780 2.08338 A9 2.04370 -0.00297 0.00185 -0.01566 -0.01421 2.02949 A10 2.11877 0.00076 -0.00108 0.00607 0.00482 2.12359 A11 2.13591 -0.00081 -0.00008 -0.00415 -0.00440 2.13152 A12 2.02804 0.00008 0.00117 -0.00097 0.00004 2.02807 A13 1.93978 -0.00201 -0.00252 0.00153 -0.00108 1.93870 A14 1.93652 -0.00364 -0.00554 -0.02396 -0.02940 1.90713 A15 1.87593 0.00301 -0.00405 0.04562 0.04169 1.91762 A16 1.88338 0.00437 0.00380 0.00947 0.01333 1.89672 A17 1.94381 -0.00169 0.00586 -0.02962 -0.02374 1.92007 A18 1.88418 -0.00014 0.00204 -0.00423 -0.00162 1.88256 A19 1.99175 -0.00277 0.00215 -0.02582 -0.02439 1.96736 A20 1.93005 0.00174 0.00950 -0.02385 -0.01644 1.91361 A21 1.90399 -0.00158 -0.01302 0.01931 0.00657 1.91056 A22 1.96793 -0.00473 0.00586 -0.06048 -0.05521 1.91272 A23 1.84877 0.00547 -0.00641 0.05409 0.04850 1.89727 A24 1.80925 0.00266 -0.00252 0.05185 0.04987 1.85911 D1 -3.08796 -0.00093 0.01320 -0.05181 -0.03862 -3.12658 D2 -0.04868 0.00098 0.00091 0.04720 0.04812 -0.00056 D3 0.08980 -0.00226 0.01339 -0.09108 -0.07771 0.01209 D4 3.12908 -0.00034 0.00109 0.00793 0.00903 3.13811 D5 2.11361 -0.00034 -0.00250 0.01073 0.00825 2.12186 D6 -2.07385 0.00141 -0.00290 0.00769 0.00493 -2.06892 D7 -0.01748 0.00102 -0.00558 0.01654 0.01078 -0.00671 D8 -0.92981 -0.00236 0.00912 -0.08412 -0.07497 -1.00477 D9 1.16591 -0.00061 0.00872 -0.08716 -0.07829 1.08762 D10 -3.06090 -0.00101 0.00604 -0.07830 -0.07244 -3.13334 D11 -3.02374 -0.00387 0.02686 -0.12403 -0.09732 -3.12106 D12 0.15183 -0.00503 0.02652 -0.15903 -0.13266 0.01916 D13 0.04191 -0.00211 0.01875 -0.05735 -0.03845 0.00347 D14 -3.06571 -0.00328 0.01841 -0.09235 -0.07379 -3.13950 D15 -3.02331 -0.00255 0.00704 -0.02292 -0.01595 -3.03926 D16 1.01930 0.00476 -0.01383 0.10257 0.08882 1.10812 D17 -0.95970 0.00152 -0.00793 0.04259 0.03433 -0.92537 D18 0.19294 -0.00443 0.01534 -0.08950 -0.07402 0.11893 D19 -2.04763 0.00288 -0.00553 0.03598 0.03075 -2.01688 D20 2.25655 -0.00037 0.00037 -0.02399 -0.02375 2.23281 D21 2.81839 0.00075 -0.01681 0.08760 0.07020 2.88859 D22 -1.24361 -0.00339 0.00599 -0.02144 -0.01467 -1.25829 D23 0.72352 0.00062 0.00190 0.04188 0.04364 0.76715 D24 0.69142 0.00364 -0.01085 0.11012 0.09859 0.79001 D25 2.91261 -0.00050 0.01195 0.00107 0.01371 2.92632 D26 -1.40345 0.00350 0.00787 0.06439 0.07202 -1.33143 D27 -1.37362 0.00208 -0.01982 0.12653 0.10617 -1.26745 D28 0.84756 -0.00206 0.00298 0.01749 0.02129 0.86885 D29 2.81469 0.00194 -0.00111 0.08081 0.07960 2.89430 Item Value Threshold Converged? Maximum Force 0.036802 0.000450 NO RMS Force 0.005427 0.000300 NO Maximum Displacement 0.218598 0.001800 NO RMS Displacement 0.070668 0.001200 NO Predicted change in Energy=-6.190778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.070745 -1.188119 -3.469034 2 6 0 -5.200885 -1.721164 -2.643019 3 1 0 -7.120524 -1.174237 -3.248043 4 6 0 -1.455373 -1.377395 -1.719832 5 6 0 -0.616292 -0.989706 -0.782570 6 6 0 -3.699181 -1.765522 -2.870759 7 6 0 -2.942610 -1.060362 -1.724385 8 1 0 -3.374073 -2.800746 -2.916866 9 1 0 -3.455981 -1.297731 -3.819133 10 1 0 -3.086426 0.011097 -1.799188 11 1 0 -3.381909 -1.366347 -0.775754 12 1 0 -5.773693 -0.740162 -4.400081 13 1 0 -5.539666 -2.157480 -1.717663 14 1 0 -1.086649 -1.944705 -2.556359 15 1 0 0.430472 -1.222349 -0.831844 16 1 0 -0.936753 -0.423087 0.072763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312668 0.000000 3 H 1.072877 2.085713 0.000000 4 C 4.939352 3.872895 5.871170 0.000000 5 C 6.083381 5.001480 6.958279 1.316366 0.000000 6 C 2.513095 1.519522 3.492499 2.551461 3.803502 7 C 3.584042 2.525936 4.448535 1.520659 2.510730 8 H 3.190220 2.139564 4.097696 2.672121 3.929433 9 H 2.640374 2.146446 3.710831 2.901008 4.168864 10 H 3.623902 2.860720 4.447262 2.143489 2.852487 11 H 3.809904 2.630827 4.486242 2.145448 2.791155 12 H 1.075060 2.092306 1.824710 5.122274 6.304558 13 H 2.070992 1.077695 2.409968 4.158123 5.145649 14 H 5.123145 4.121215 6.122066 1.075907 2.068716 15 H 7.015823 5.936443 7.928296 2.090208 1.073436 16 H 6.283906 5.219511 7.059108 2.095965 1.074871 6 7 8 9 10 6 C 0.000000 7 C 1.543963 0.000000 8 H 1.086053 2.153395 0.000000 9 H 1.085076 2.169761 1.754950 0.000000 10 H 2.163355 1.083653 3.039475 2.435114 0.000000 11 H 2.156165 1.089271 2.577194 3.045054 1.741287 12 H 2.773768 3.908569 3.493439 2.453604 3.814504 13 H 2.206953 2.819293 2.557670 3.081734 3.275325 14 H 2.637476 2.217844 2.468821 2.761685 2.897857 15 H 4.637483 3.492929 4.616624 4.902458 3.850418 16 H 4.254111 2.767548 4.531189 4.717877 2.883368 11 12 13 14 15 11 H 0.000000 12 H 4.387310 0.000000 13 H 2.483747 3.042848 0.000000 14 H 2.961971 5.178669 4.536303 0.000000 15 H 3.815512 7.173318 6.107511 2.407780 0.000000 16 H 2.754724 6.595670 5.234553 3.041394 1.823853 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 -3.004279 -0.089961 0.320358 2 6 0 -1.906923 -0.217900 -0.388541 3 1 0 -3.871550 -0.691373 0.127461 4 6 0 1.904309 0.353851 -0.005222 5 6 0 3.072369 -0.246977 0.081148 6 6 0 -0.631888 0.579081 -0.169325 7 6 0 0.564191 -0.354395 0.116753 8 1 0 -0.414352 1.159697 -1.060995 9 1 0 -0.767250 1.272273 0.654418 10 1 0 0.465133 -0.778140 1.109190 11 1 0 0.530196 -1.189738 -0.581500 12 1 0 -3.084644 0.618017 1.125380 13 1 0 -1.866253 -0.942246 -1.185470 14 1 0 1.868455 1.418375 -0.157137 15 1 0 3.993755 0.298745 0.006982 16 1 0 3.159834 -1.307803 0.230638 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6591085 1.3092796 1.2775689 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 211.8424490296 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003972 -0.000926 -0.001067 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722110. 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) = -231.688183301 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.002657498 0.002197714 -0.002475264 2 6 0.007714854 -0.000971386 0.000883677 3 1 -0.000612397 -0.000119174 -0.000449671 4 6 -0.000055306 0.002748152 0.000443565 5 6 0.000568792 -0.000931894 -0.000499876 6 6 -0.006467713 0.000330299 0.000398871 7 6 0.000353665 -0.001784781 0.004798692 8 1 -0.000570928 -0.000779485 0.000200693 9 1 0.000423586 -0.000805724 0.000344925 10 1 -0.001042947 0.000638169 -0.001587115 11 1 0.002205443 -0.000095475 -0.001566751 12 1 0.000047982 -0.000119030 0.000474161 13 1 0.000516139 -0.000221260 -0.000672492 14 1 -0.000059486 0.000028426 -0.000507382 15 1 -0.000097087 -0.000397260 0.000283955 16 1 -0.000267097 0.000282708 -0.000069987 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714854 RMS 0.001895298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005263617 RMS 0.001084310 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= -6.22D-03 DEPred=-6.19D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.4000D+00 1.1568D+00 Trust test= 1.00D+00 RLast= 3.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.01327 0.01858 0.02221 Eigenvalues --- 0.02681 0.02682 0.02715 0.03300 0.04192 Eigenvalues --- 0.04479 0.05365 0.05888 0.08828 0.10432 Eigenvalues --- 0.12388 0.13239 0.15387 0.15978 0.15993 Eigenvalues --- 0.16000 0.16032 0.16743 0.20297 0.21360 Eigenvalues --- 0.21855 0.22273 0.27632 0.30050 0.36117 Eigenvalues --- 0.37170 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37373 0.37529 0.41166 Eigenvalues --- 0.53549 0.55621 RFO step: Lambda=-1.14541372D-03 EMin= 2.31021899D-03 Quartic linear search produced a step of 0.15107. Iteration 1 RMS(Cart)= 0.11207914 RMS(Int)= 0.00320411 Iteration 2 RMS(Cart)= 0.00565951 RMS(Int)= 0.00010383 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00010370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48058 0.00447 -0.00215 0.01051 0.00836 2.48894 R2 2.02744 0.00051 -0.00046 0.00190 0.00144 2.02888 R3 2.03157 -0.00045 0.00030 -0.00148 -0.00118 2.03039 R4 2.87148 -0.00526 -0.01923 -0.00955 -0.02877 2.84271 R5 2.03655 -0.00065 0.00065 -0.00196 -0.00131 2.03523 R6 2.48757 -0.00038 0.00000 -0.00079 -0.00080 2.48677 R7 2.87363 -0.00027 -0.00260 0.00341 0.00082 2.87445 R8 2.03317 0.00036 -0.00004 0.00174 0.00170 2.03487 R9 2.02850 -0.00002 -0.00025 0.00007 -0.00018 2.02832 R10 2.03121 0.00017 -0.00015 0.00079 0.00064 2.03185 R11 2.91767 0.00197 -0.00127 0.00806 0.00679 2.92446 R12 2.05234 0.00056 -0.00053 0.00266 0.00212 2.05447 R13 2.05050 -0.00055 0.00024 -0.00155 -0.00131 2.04918 R14 2.04781 0.00088 0.00108 0.00180 0.00288 2.05069 R15 2.05842 -0.00223 -0.00379 -0.00255 -0.00634 2.05209 A1 2.12238 0.00071 -0.00158 0.00639 0.00476 2.12714 A2 2.13066 -0.00052 0.00027 -0.00389 -0.00367 2.12699 A3 2.03014 -0.00019 0.00139 -0.00246 -0.00111 2.02903 A4 2.18027 0.00007 -0.00333 0.00402 0.00054 2.18082 A5 2.09025 0.00035 0.00168 -0.00020 0.00133 2.09158 A6 2.01257 -0.00041 0.00225 -0.00398 -0.00188 2.01069 A7 2.17019 0.00103 0.00131 0.00349 0.00470 2.17489 A8 2.08338 -0.00026 0.00118 -0.00323 -0.00215 2.08123 A9 2.02949 -0.00076 -0.00215 -0.00018 -0.00243 2.02706 A10 2.12359 0.00024 0.00073 0.00091 0.00160 2.12520 A11 2.13152 -0.00039 -0.00066 -0.00195 -0.00266 2.12886 A12 2.02807 0.00016 0.00001 0.00106 0.00103 2.02910 A13 1.93870 0.00179 -0.00016 0.01165 0.01144 1.95014 A14 1.90713 -0.00051 -0.00444 0.00681 0.00228 1.90940 A15 1.91762 -0.00075 0.00630 -0.01202 -0.00566 1.91196 A16 1.89672 0.00008 0.00201 0.00463 0.00656 1.90327 A17 1.92007 -0.00078 -0.00359 -0.00736 -0.01093 1.90915 A18 1.88256 0.00014 -0.00024 -0.00386 -0.00405 1.87851 A19 1.96736 0.00042 -0.00368 0.00324 -0.00071 1.96665 A20 1.91361 0.00031 -0.00248 0.00295 -0.00005 1.91357 A21 1.91056 -0.00054 0.00099 0.00287 0.00388 1.91444 A22 1.91272 -0.00155 -0.00834 -0.00954 -0.01812 1.89460 A23 1.89727 0.00074 0.00733 -0.00085 0.00658 1.90385 A24 1.85911 0.00064 0.00753 0.00120 0.00891 1.86803 D1 -3.12658 -0.00042 -0.00583 -0.00576 -0.01159 -3.13816 D2 -0.00056 -0.00024 0.00727 -0.01967 -0.01240 -0.01296 D3 0.01209 -0.00019 -0.01174 0.01053 -0.00120 0.01089 D4 3.13811 -0.00001 0.00136 -0.00338 -0.00202 3.13609 D5 2.12186 -0.00058 0.00125 -0.08117 -0.07993 2.04193 D6 -2.06892 0.00030 0.00074 -0.06375 -0.06297 -2.13189 D7 -0.00671 -0.00027 0.00163 -0.07147 -0.06986 -0.07657 D8 -1.00477 -0.00076 -0.01133 -0.06784 -0.07918 -1.08395 D9 1.08762 0.00013 -0.01183 -0.05042 -0.06221 1.02541 D10 -3.13334 -0.00045 -0.01094 -0.05814 -0.06911 3.08074 D11 -3.12106 -0.00061 -0.01470 -0.00250 -0.01723 -3.13829 D12 0.01916 -0.00038 -0.02004 0.01261 -0.00746 0.01171 D13 0.00347 -0.00025 -0.00581 0.00297 -0.00281 0.00066 D14 -3.13950 -0.00002 -0.01115 0.01808 0.00696 -3.13254 D15 -3.03926 -0.00035 -0.00241 0.00974 0.00733 -3.03192 D16 1.10812 0.00112 0.01342 0.01763 0.03101 1.13913 D17 -0.92537 0.00048 0.00519 0.01284 0.01800 -0.90738 D18 0.11893 -0.00070 -0.01118 0.00445 -0.00668 0.11224 D19 -2.01688 0.00077 0.00465 0.01235 0.01699 -1.99988 D20 2.23281 0.00013 -0.00359 0.00755 0.00398 2.23679 D21 2.88859 0.00107 0.01061 0.16794 0.17846 3.06705 D22 -1.25829 0.00064 -0.00222 0.16707 0.16507 -1.09322 D23 0.76715 0.00097 0.00659 0.16278 0.16936 0.93651 D24 0.79001 0.00056 0.01489 0.14937 0.16411 0.95412 D25 2.92632 0.00013 0.00207 0.14850 0.15072 3.07703 D26 -1.33143 0.00046 0.01088 0.14420 0.15501 -1.17642 D27 -1.26745 0.00079 0.01604 0.15554 0.17144 -1.09602 D28 0.86885 0.00036 0.00322 0.15466 0.15805 1.02690 D29 2.89430 0.00069 0.01203 0.15037 0.16234 3.05663 Item Value Threshold Converged? Maximum Force 0.005264 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.254037 0.001800 NO RMS Displacement 0.112610 0.001200 NO Predicted change in Energy=-9.483500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.017295 -1.114870 -3.499017 2 6 0 -5.217417 -1.725710 -2.649428 3 1 0 -7.076494 -1.051656 -3.335306 4 6 0 -1.461195 -1.332801 -1.748131 5 6 0 -0.603026 -0.926544 -0.836973 6 6 0 -3.726750 -1.851647 -2.807418 7 6 0 -2.966815 -1.132019 -1.667433 8 1 0 -3.451317 -2.903354 -2.808826 9 1 0 -3.426263 -1.432161 -3.761159 10 1 0 -3.196512 -0.072472 -1.714444 11 1 0 -3.333616 -1.494873 -0.711917 12 1 0 -5.647216 -0.657732 -4.398173 13 1 0 -5.622883 -2.168488 -1.755295 14 1 0 -1.096936 -1.843907 -2.623115 15 1 0 0.452532 -1.090263 -0.942085 16 1 0 -0.919085 -0.419514 0.056952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317093 0.000000 3 H 1.073639 2.093071 0.000000 4 C 4.885810 3.882771 5.842067 0.000000 5 C 6.036245 5.021580 6.939965 1.315944 0.000000 6 C 2.503547 1.504297 3.484170 2.554217 3.807377 7 C 3.558149 2.526260 4.435958 1.521091 2.513839 8 H 3.203011 2.128699 4.104616 2.748144 3.988577 9 H 2.623516 2.128461 3.694634 2.814897 4.095996 10 H 3.496872 2.773346 4.317437 2.144968 2.868024 11 H 3.887732 2.712183 4.592140 2.146152 2.791910 12 H 1.074437 2.093660 1.824198 5.000121 6.180474 13 H 2.075148 1.076999 2.420069 4.244769 5.252114 14 H 5.050607 4.122259 6.073713 1.076806 2.067803 15 H 6.956808 5.955429 7.900332 2.090667 1.073339 16 H 6.254613 5.244645 7.058379 2.094351 1.075209 6 7 8 9 10 6 C 0.000000 7 C 1.547556 0.000000 8 H 1.087177 2.162208 0.000000 9 H 1.084381 2.164455 1.752704 0.000000 10 H 2.154346 1.085178 3.045733 2.467911 0.000000 11 H 2.161704 1.085917 2.528774 3.051294 1.745589 12 H 2.764801 3.855702 3.520058 2.436833 3.681152 13 H 2.191500 2.852487 2.523024 3.064441 3.206591 14 H 2.636275 2.217332 2.588441 2.624965 2.893421 15 H 4.639566 3.495685 4.691701 4.807196 3.866259 16 H 4.258944 2.770265 4.560082 4.678608 2.906020 11 12 13 14 15 11 H 0.000000 12 H 4.431933 0.000000 13 H 2.604446 3.044302 0.000000 14 H 2.962641 5.026220 4.619811 0.000000 15 H 3.814657 7.024141 6.223709 2.407217 0.000000 16 H 2.752729 6.500778 5.335622 3.040278 1.824641 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 -2.960701 -0.067925 0.419489 2 6 0 -1.926787 -0.212280 -0.383578 3 1 0 -3.858550 -0.643728 0.296931 4 6 0 1.891492 0.355173 0.034334 5 6 0 3.067120 -0.226090 0.142698 6 6 0 -0.636410 0.553004 -0.273233 7 6 0 0.561079 -0.382078 0.020998 8 1 0 -0.451245 1.084752 -1.203239 9 1 0 -0.718959 1.291490 0.516517 10 1 0 0.398726 -0.858987 0.982148 11 1 0 0.587308 -1.170770 -0.724987 12 1 0 -2.955377 0.637509 1.229889 13 1 0 -1.965558 -0.933190 -1.182773 14 1 0 1.840559 1.427471 -0.049895 15 1 0 3.978899 0.340179 0.150088 16 1 0 3.169443 -1.293546 0.221071 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8131801 1.3163890 1.2911979 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 212.0296163106 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= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004416 -0.001706 0.000402 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722109. 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) = -231.688984928 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.000374175 -0.000999864 0.000877696 2 6 -0.002757929 0.001206209 0.000744465 3 1 0.000301189 0.000217802 0.000270668 4 6 -0.000670035 -0.000488036 -0.000366643 5 6 -0.000211090 -0.000703350 0.000687392 6 6 0.002277099 -0.000007160 -0.001654105 7 6 -0.000187947 0.000236947 0.000499066 8 1 0.000352460 0.000166700 0.000630345 9 1 0.001061007 -0.000155133 -0.000294583 10 1 -0.000289191 -0.000065863 -0.000428425 11 1 0.000605763 -0.000144399 0.000008759 12 1 0.000197706 -0.000049942 -0.000096448 13 1 -0.000784178 -0.000175591 -0.000335121 14 1 -0.000296886 0.000556961 -0.000255283 15 1 -0.000028747 0.000168498 -0.000153124 16 1 0.000056603 0.000236221 -0.000134659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757929 RMS 0.000731431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814953 RMS 0.000552069 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= -8.02D-04 DEPred=-9.48D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 2.4000D+00 1.5778D+00 Trust test= 8.45D-01 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00262 0.01329 0.01819 0.02236 Eigenvalues --- 0.02681 0.02683 0.02755 0.03313 0.04173 Eigenvalues --- 0.04555 0.05363 0.05880 0.08904 0.10316 Eigenvalues --- 0.12379 0.13196 0.15384 0.15981 0.15993 Eigenvalues --- 0.16001 0.16048 0.16724 0.20375 0.21757 Eigenvalues --- 0.22249 0.23058 0.28922 0.30635 0.35937 Eigenvalues --- 0.37172 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37349 0.37370 0.37519 0.41234 Eigenvalues --- 0.53564 0.56347 RFO step: Lambda=-1.99632367D-04 EMin= 2.31074179D-03 Quartic linear search produced a step of 0.07786. Iteration 1 RMS(Cart)= 0.03892752 RMS(Int)= 0.00045778 Iteration 2 RMS(Cart)= 0.00069244 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48894 -0.00159 0.00065 -0.00349 -0.00284 2.48610 R2 2.02888 -0.00024 0.00011 -0.00066 -0.00055 2.02834 R3 2.03039 0.00013 -0.00009 0.00037 0.00028 2.03067 R4 2.84271 0.00281 -0.00224 0.01133 0.00909 2.85180 R5 2.03523 0.00009 -0.00010 0.00030 0.00020 2.03543 R6 2.48677 0.00007 -0.00006 0.00029 0.00023 2.48701 R7 2.87445 -0.00110 0.00006 -0.00220 -0.00213 2.87231 R8 2.03487 -0.00016 0.00013 -0.00011 0.00002 2.03489 R9 2.02832 -0.00004 -0.00001 -0.00013 -0.00015 2.02817 R10 2.03185 -0.00002 0.00005 0.00002 0.00006 2.03192 R11 2.92446 -0.00070 0.00053 -0.00322 -0.00269 2.92176 R12 2.05447 -0.00007 0.00017 -0.00037 -0.00020 2.05426 R13 2.04918 0.00049 -0.00010 0.00133 0.00123 2.05041 R14 2.05069 0.00002 0.00022 -0.00004 0.00018 2.05087 R15 2.05209 -0.00015 -0.00049 0.00037 -0.00013 2.05196 A1 2.12714 -0.00009 0.00037 -0.00087 -0.00051 2.12663 A2 2.12699 -0.00013 -0.00029 -0.00056 -0.00085 2.12614 A3 2.02903 0.00022 -0.00009 0.00148 0.00139 2.03041 A4 2.18082 -0.00037 0.00004 -0.00339 -0.00335 2.17746 A5 2.09158 -0.00059 0.00010 -0.00251 -0.00240 2.08917 A6 2.01069 0.00096 -0.00015 0.00592 0.00577 2.01646 A7 2.17489 -0.00007 0.00037 -0.00055 -0.00019 2.17470 A8 2.08123 0.00036 -0.00017 0.00160 0.00143 2.08266 A9 2.02706 -0.00029 -0.00019 -0.00106 -0.00126 2.02581 A10 2.12520 -0.00010 0.00012 -0.00085 -0.00076 2.12444 A11 2.12886 0.00008 -0.00021 0.00069 0.00045 2.12930 A12 2.02910 0.00002 0.00008 0.00027 0.00032 2.02942 A13 1.95014 -0.00114 0.00089 -0.00681 -0.00593 1.94421 A14 1.90940 0.00063 0.00018 0.00156 0.00170 1.91110 A15 1.91196 0.00093 -0.00044 0.00796 0.00752 1.91948 A16 1.90327 -0.00026 0.00051 -0.00535 -0.00485 1.89842 A17 1.90915 -0.00001 -0.00085 0.00107 0.00023 1.90938 A18 1.87851 -0.00013 -0.00032 0.00182 0.00149 1.88000 A19 1.96665 -0.00101 -0.00006 -0.00581 -0.00587 1.96078 A20 1.91357 0.00051 0.00000 0.00370 0.00368 1.91725 A21 1.91444 0.00000 0.00030 -0.00088 -0.00059 1.91385 A22 1.89460 0.00005 -0.00141 0.00025 -0.00116 1.89344 A23 1.90385 0.00046 0.00051 0.00059 0.00109 1.90494 A24 1.86803 0.00005 0.00069 0.00258 0.00328 1.87130 D1 -3.13816 0.00027 -0.00090 0.01197 0.01107 -3.12709 D2 -0.01296 0.00035 -0.00097 0.01319 0.01222 -0.00074 D3 0.01089 0.00002 -0.00009 0.00249 0.00239 0.01328 D4 3.13609 0.00009 -0.00016 0.00370 0.00354 3.13963 D5 2.04193 0.00013 -0.00622 -0.01474 -0.02096 2.02096 D6 -2.13189 -0.00051 -0.00490 -0.02482 -0.02973 -2.16162 D7 -0.07657 0.00025 -0.00544 -0.01704 -0.02246 -0.09903 D8 -1.08395 0.00007 -0.00616 -0.01584 -0.02201 -1.10596 D9 1.02541 -0.00057 -0.00484 -0.02592 -0.03077 0.99464 D10 3.08074 0.00019 -0.00538 -0.01814 -0.02351 3.05723 D11 -3.13829 0.00024 -0.00134 0.01076 0.00942 -3.12887 D12 0.01171 -0.00019 -0.00058 -0.00590 -0.00647 0.00523 D13 0.00066 0.00014 -0.00022 0.00526 0.00504 0.00570 D14 -3.13254 -0.00029 0.00054 -0.01139 -0.01085 3.13980 D15 -3.03192 0.00015 0.00057 0.01237 0.01293 -3.01899 D16 1.13913 0.00041 0.00241 0.01333 0.01575 1.15488 D17 -0.90738 0.00006 0.00140 0.00855 0.00995 -0.89743 D18 0.11224 0.00025 -0.00052 0.01771 0.01718 0.12942 D19 -1.99988 0.00051 0.00132 0.01867 0.02000 -1.97989 D20 2.23679 0.00015 0.00031 0.01389 0.01419 2.25099 D21 3.06705 -0.00016 0.01389 0.04146 0.05536 3.12240 D22 -1.09322 -0.00015 0.01285 0.04253 0.05539 -1.03783 D23 0.93651 0.00019 0.01319 0.04606 0.05925 0.99576 D24 0.95412 -0.00005 0.01278 0.04748 0.06024 1.01435 D25 3.07703 -0.00003 0.01173 0.04855 0.06027 3.13731 D26 -1.17642 0.00030 0.01207 0.05208 0.06413 -1.11229 D27 -1.09602 0.00026 0.01335 0.04776 0.06110 -1.03492 D28 1.02690 0.00028 0.01231 0.04882 0.06114 1.08804 D29 3.05663 0.00061 0.01264 0.05236 0.06499 3.12163 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.098067 0.001800 NO RMS Displacement 0.039063 0.001200 NO Predicted change in Energy=-1.086322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.996747 -1.094710 -3.506180 2 6 0 -5.223032 -1.725125 -2.649027 3 1 0 -7.054835 -1.001486 -3.351788 4 6 0 -1.468352 -1.317478 -1.760291 5 6 0 -0.605998 -0.913624 -0.851841 6 6 0 -3.728614 -1.879785 -2.791166 7 6 0 -2.975586 -1.153079 -1.653024 8 1 0 -3.468881 -2.935032 -2.764448 9 1 0 -3.404310 -1.484056 -3.747991 10 1 0 -3.234721 -0.099733 -1.686669 11 1 0 -3.317854 -1.537908 -0.697078 12 1 0 -5.603721 -0.643840 -4.398916 13 1 0 -5.653025 -2.163089 -1.763904 14 1 0 -1.106942 -1.795565 -2.654913 15 1 0 0.451586 -1.043347 -0.980586 16 1 0 -0.919257 -0.430156 0.056055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315588 0.000000 3 H 1.073349 2.091179 0.000000 4 C 4.858407 3.879903 5.817346 0.000000 5 C 6.011530 5.020499 6.917005 1.316067 0.000000 6 C 2.504399 1.509108 3.485606 2.547092 3.800681 7 C 3.544717 2.523940 4.421432 1.519963 2.512803 8 H 3.213575 2.134067 4.116143 2.761690 3.992525 9 H 2.632640 2.138594 3.703537 2.779682 4.067386 10 H 3.453895 2.742519 4.263690 2.146714 2.875681 11 H 3.906910 2.734018 4.615221 2.144684 2.787085 12 H 1.074583 2.091939 1.824862 4.951505 6.134473 13 H 2.072464 1.077103 2.415734 4.269257 5.278778 14 H 5.012590 4.116697 6.040996 1.076816 2.068775 15 H 6.925480 5.953974 7.872148 2.090275 1.073260 16 H 6.237953 5.245654 7.041671 2.094745 1.075244 6 7 8 9 10 6 C 0.000000 7 C 1.546131 0.000000 8 H 1.087070 2.157304 0.000000 9 H 1.085030 2.163848 1.754098 0.000000 10 H 2.152308 1.085274 3.042262 2.488807 0.000000 11 H 2.161205 1.085851 2.499757 3.052613 1.747726 12 H 2.761964 3.834885 3.532504 2.442759 3.642046 13 H 2.199746 2.863755 2.523384 3.074802 3.179874 14 H 2.626562 2.215491 2.624718 2.563154 2.888042 15 H 4.631620 3.494241 4.704328 4.766623 3.870119 16 H 4.254478 2.769847 4.553046 4.664436 2.916786 11 12 13 14 15 11 H 0.000000 12 H 4.441638 0.000000 13 H 2.642346 3.042012 0.000000 14 H 2.964395 4.958734 4.647133 0.000000 15 H 3.812302 6.965007 6.255692 2.407947 0.000000 16 H 2.747288 6.468124 5.359465 3.041203 1.824785 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 -2.942231 -0.053353 0.448008 2 6 0 -1.931686 -0.219672 -0.377770 3 1 0 -3.841430 -0.633806 0.366812 4 6 0 1.882045 0.355749 0.044125 5 6 0 3.060040 -0.219727 0.158959 6 6 0 -0.632713 0.545759 -0.313048 7 6 0 0.558000 -0.389415 0.000280 8 1 0 -0.451840 1.034821 -1.266895 9 1 0 -0.694640 1.317460 0.447171 10 1 0 0.374777 -0.871729 0.955070 11 1 0 0.603851 -1.171666 -0.751421 12 1 0 -2.912149 0.670508 1.241639 13 1 0 -1.997783 -0.956710 -1.160430 14 1 0 1.823303 1.429111 -0.018937 15 1 0 3.966734 0.353301 0.196808 16 1 0 3.168452 -1.287334 0.226860 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4176460 1.3229275 1.2996791 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 212.1600517804 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= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008949 -0.000520 0.000266 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722109. 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) = -231.689082512 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 -0.000374471 0.000597727 -0.000187786 2 6 0.000426960 -0.000404412 0.000184595 3 1 -0.000023431 -0.000052244 -0.000083196 4 6 -0.000080269 0.000012133 0.000324788 5 6 -0.000008298 0.000167479 -0.000155918 6 6 -0.000489509 -0.000775151 -0.000054678 7 6 0.000131397 0.000230443 0.000249927 8 1 0.000158564 0.000125311 -0.000063445 9 1 -0.000194709 -0.000014811 0.000124930 10 1 0.000237555 -0.000040188 -0.000271216 11 1 0.000209737 0.000263764 -0.000055543 12 1 -0.000057591 -0.000073398 -0.000080566 13 1 0.000142320 0.000006684 -0.000070304 14 1 -0.000117314 0.000412892 -0.000033044 15 1 0.000044417 -0.000172232 0.000117790 16 1 -0.000005358 -0.000283997 0.000053665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775151 RMS 0.000240026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723147 RMS 0.000183796 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= -9.76D-05 DEPred=-1.09D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.6536D+00 5.9127D-01 Trust test= 8.98D-01 RLast= 1.97D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00302 0.01327 0.01592 0.02240 Eigenvalues --- 0.02673 0.02684 0.02950 0.03321 0.04270 Eigenvalues --- 0.04564 0.05396 0.05856 0.08832 0.10300 Eigenvalues --- 0.12387 0.13164 0.15387 0.15980 0.15993 Eigenvalues --- 0.16006 0.16051 0.16669 0.20346 0.21753 Eigenvalues --- 0.22153 0.23386 0.29914 0.30231 0.35830 Eigenvalues --- 0.37189 0.37224 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37326 0.37379 0.37702 0.41016 Eigenvalues --- 0.53567 0.57784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.56536219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93231 0.06769 Iteration 1 RMS(Cart)= 0.01042873 RMS(Int)= 0.00003936 Iteration 2 RMS(Cart)= 0.00006945 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48610 0.00072 0.00019 0.00042 0.00061 2.48671 R2 2.02834 0.00001 0.00004 -0.00013 -0.00009 2.02824 R3 2.03067 0.00002 -0.00002 0.00012 0.00010 2.03077 R4 2.85180 -0.00013 -0.00062 0.00110 0.00048 2.85228 R5 2.03543 -0.00012 -0.00001 -0.00019 -0.00021 2.03522 R6 2.48701 -0.00006 -0.00002 -0.00001 -0.00002 2.48698 R7 2.87231 -0.00020 0.00014 -0.00088 -0.00073 2.87158 R8 2.03489 -0.00020 0.00000 -0.00039 -0.00039 2.03450 R9 2.02817 0.00005 0.00001 0.00007 0.00008 2.02825 R10 2.03192 -0.00008 0.00000 -0.00017 -0.00017 2.03174 R11 2.92176 0.00065 0.00018 0.00127 0.00145 2.92321 R12 2.05426 -0.00009 0.00001 -0.00026 -0.00025 2.05402 R13 2.05041 -0.00017 -0.00008 -0.00011 -0.00019 2.05022 R14 2.05087 -0.00009 -0.00001 -0.00015 -0.00016 2.05071 R15 2.05196 -0.00021 0.00001 -0.00048 -0.00047 2.05149 A1 2.12663 0.00003 0.00003 -0.00004 0.00000 2.12663 A2 2.12614 0.00004 0.00006 0.00002 0.00008 2.12621 A3 2.03041 -0.00007 -0.00009 0.00002 -0.00007 2.03034 A4 2.17746 0.00019 0.00023 -0.00036 -0.00013 2.17733 A5 2.08917 0.00001 0.00016 -0.00028 -0.00012 2.08905 A6 2.01646 -0.00020 -0.00039 0.00062 0.00023 2.01669 A7 2.17470 0.00018 0.00001 0.00071 0.00072 2.17542 A8 2.08266 -0.00001 -0.00010 0.00029 0.00019 2.08285 A9 2.02581 -0.00017 0.00009 -0.00099 -0.00090 2.02490 A10 2.12444 0.00006 0.00005 0.00014 0.00017 2.12461 A11 2.12930 -0.00004 -0.00003 -0.00011 -0.00016 2.12915 A12 2.02942 -0.00002 -0.00002 0.00004 0.00000 2.02942 A13 1.94421 0.00008 0.00040 -0.00115 -0.00075 1.94346 A14 1.91110 0.00009 -0.00011 0.00157 0.00146 1.91256 A15 1.91948 -0.00012 -0.00051 0.00070 0.00019 1.91967 A16 1.89842 -0.00007 0.00033 -0.00098 -0.00065 1.89777 A17 1.90938 0.00002 -0.00002 -0.00028 -0.00030 1.90908 A18 1.88000 0.00000 -0.00010 0.00017 0.00007 1.88007 A19 1.96078 0.00025 0.00040 -0.00065 -0.00025 1.96053 A20 1.91725 -0.00019 -0.00025 0.00022 -0.00003 1.91722 A21 1.91385 -0.00018 0.00004 -0.00149 -0.00145 1.91240 A22 1.89344 0.00010 0.00008 0.00092 0.00100 1.89444 A23 1.90494 -0.00007 -0.00007 -0.00044 -0.00051 1.90443 A24 1.87130 0.00007 -0.00022 0.00156 0.00134 1.87264 D1 -3.12709 -0.00006 -0.00075 0.00114 0.00039 -3.12670 D2 -0.00074 -0.00009 -0.00083 -0.00042 -0.00125 -0.00198 D3 0.01328 0.00011 -0.00016 0.00470 0.00454 0.01782 D4 3.13963 0.00008 -0.00024 0.00315 0.00291 -3.14064 D5 2.02096 -0.00005 0.00142 -0.01920 -0.01778 2.00318 D6 -2.16162 -0.00003 0.00201 -0.02012 -0.01811 -2.17973 D7 -0.09903 -0.00005 0.00152 -0.01855 -0.01703 -0.11607 D8 -1.10596 -0.00002 0.00149 -0.01770 -0.01621 -1.12217 D9 0.99464 0.00000 0.00208 -0.01862 -0.01653 0.97811 D10 3.05723 -0.00002 0.00159 -0.01705 -0.01546 3.04177 D11 -3.12887 -0.00020 -0.00064 -0.00552 -0.00616 -3.13502 D12 0.00523 0.00022 0.00044 0.00447 0.00491 0.01014 D13 0.00570 -0.00015 -0.00034 -0.00406 -0.00440 0.00129 D14 3.13980 0.00026 0.00073 0.00593 0.00666 -3.13673 D15 -3.01899 0.00038 -0.00088 0.01995 0.01907 -2.99992 D16 1.15488 0.00021 -0.00107 0.01905 0.01799 1.17287 D17 -0.89743 0.00033 -0.00067 0.01791 0.01724 -0.88019 D18 0.12942 0.00034 -0.00116 0.01853 0.01736 0.14679 D19 -1.97989 0.00017 -0.00135 0.01763 0.01628 -1.96361 D20 2.25099 0.00029 -0.00096 0.01649 0.01553 2.26652 D21 3.12240 -0.00001 -0.00375 -0.00129 -0.00504 3.11737 D22 -1.03783 -0.00001 -0.00375 -0.00079 -0.00454 -1.04237 D23 0.99576 0.00009 -0.00401 0.00134 -0.00267 0.99309 D24 1.01435 -0.00013 -0.00408 -0.00188 -0.00596 1.00840 D25 3.13731 -0.00013 -0.00408 -0.00138 -0.00546 3.13184 D26 -1.11229 -0.00002 -0.00434 0.00074 -0.00360 -1.11588 D27 -1.03492 -0.00010 -0.00414 -0.00136 -0.00550 -1.04041 D28 1.08804 -0.00010 -0.00414 -0.00086 -0.00500 1.08303 D29 3.12163 0.00001 -0.00440 0.00126 -0.00314 3.11849 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.033828 0.001800 NO RMS Displacement 0.010435 0.001200 NO Predicted change in Energy=-2.154885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.996463 -1.093199 -3.500845 2 6 0 -5.222549 -1.730901 -2.648777 3 1 0 -7.054593 -1.001798 -3.345986 4 6 0 -1.468660 -1.311144 -1.763278 5 6 0 -0.607841 -0.916735 -0.849259 6 6 0 -3.727706 -1.883173 -2.791732 7 6 0 -2.975493 -1.144142 -1.659963 8 1 0 -3.463822 -2.936992 -2.756140 9 1 0 -3.405453 -1.494317 -3.751948 10 1 0 -3.233405 -0.090991 -1.704538 11 1 0 -3.318142 -1.520007 -0.700878 12 1 0 -5.603968 -0.637555 -4.391452 13 1 0 -5.652532 -2.175694 -1.767194 14 1 0 -1.106335 -1.784529 -2.659779 15 1 0 0.449493 -1.053185 -0.973392 16 1 0 -0.922819 -0.443653 0.063394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315913 0.000000 3 H 1.073301 2.091429 0.000000 4 C 4.854651 3.879689 5.814061 0.000000 5 C 6.008269 5.019628 6.913863 1.316054 0.000000 6 C 2.504827 1.509364 3.486000 2.547200 3.800101 7 C 3.538036 2.524144 4.416106 1.519576 2.512913 8 H 3.220004 2.135253 4.121472 2.758592 3.984252 9 H 2.633871 2.138877 3.704538 2.782001 4.072572 10 H 3.444652 2.745467 4.257393 2.146288 2.882177 11 H 3.898126 2.732317 4.607190 2.143105 2.780591 12 H 1.074636 2.092320 1.824824 4.945887 6.130772 13 H 2.072590 1.076993 2.415862 4.272265 5.279820 14 H 5.009858 4.116579 6.038652 1.076609 2.068706 15 H 6.923869 5.953005 7.870397 2.090400 1.073304 16 H 6.234386 5.244097 7.038043 2.094567 1.075152 6 7 8 9 10 6 C 0.000000 7 C 1.546898 0.000000 8 H 1.086939 2.157402 0.000000 9 H 1.084929 2.164230 1.753953 0.000000 10 H 2.153658 1.085188 3.042809 2.488135 0.000000 11 H 2.161320 1.085600 2.500635 3.052427 1.748314 12 H 2.762432 3.824467 3.541452 2.444683 3.624612 13 H 2.200046 2.870912 2.519532 3.074554 3.194070 14 H 2.626544 2.214381 2.625872 2.561836 2.881838 15 H 4.630792 3.494307 4.694779 4.772377 3.876097 16 H 4.253393 2.770219 4.541278 4.671638 2.930659 11 12 13 14 15 11 H 0.000000 12 H 4.429905 0.000000 13 H 2.648836 3.042196 0.000000 14 H 2.966371 4.954084 4.649476 0.000000 15 H 3.806213 6.964214 6.254986 2.408187 0.000000 16 H 2.734999 6.465014 5.359217 3.040937 1.824744 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 -2.939447 -0.060350 0.447773 2 6 0 -1.931631 -0.214501 -0.384195 3 1 0 -3.838804 -0.639725 0.361424 4 6 0 1.881194 0.354834 0.051943 5 6 0 3.059309 -0.223184 0.151630 6 6 0 -0.632210 0.550067 -0.312625 7 6 0 0.555882 -0.387270 0.007891 8 1 0 -0.444187 1.038828 -1.265094 9 1 0 -0.697272 1.321651 0.447306 10 1 0 0.369678 -0.865959 0.963829 11 1 0 0.602679 -1.171021 -0.741823 12 1 0 -2.908153 0.654578 1.249485 13 1 0 -2.000111 -0.940887 -1.176398 14 1 0 1.823095 1.428661 0.000871 15 1 0 3.967359 0.348068 0.184756 16 1 0 3.167136 -1.291769 0.201151 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3799787 1.3240007 1.3009068 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 212.1721193928 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003474 0.000004 0.000087 Ang= -0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722109. 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) = -231.689120235 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000113664 0.000080613 -0.000155905 2 6 0.000349166 -0.000186165 -0.000105158 3 1 -0.000040887 0.000022527 -0.000019726 4 6 0.000040957 0.000014774 0.000189176 5 6 -0.000070089 -0.000652101 0.000232872 6 6 -0.000424263 -0.000440919 0.000189496 7 6 0.000135629 -0.000038544 0.000145601 8 1 0.000030276 0.000073647 -0.000077052 9 1 -0.000179317 0.000031361 0.000067986 10 1 0.000060379 -0.000056016 -0.000317484 11 1 0.000020857 0.000402413 0.000101361 12 1 -0.000027191 0.000029712 0.000028630 13 1 0.000142196 0.000055379 0.000023138 14 1 0.000046482 0.000491538 -0.000223514 15 1 0.000024958 0.000137560 -0.000051309 16 1 0.000004510 0.000034223 -0.000028110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652101 RMS 0.000196945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386538 RMS 0.000130639 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= -3.77D-05 DEPred=-2.15D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 2.6536D+00 1.8658D-01 Trust test= 1.75D+00 RLast= 6.22D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00302 0.00418 0.01327 0.02254 Eigenvalues --- 0.02683 0.02727 0.03303 0.04145 0.04531 Eigenvalues --- 0.05205 0.05422 0.06672 0.08888 0.10455 Eigenvalues --- 0.12363 0.13160 0.15421 0.15983 0.15994 Eigenvalues --- 0.16018 0.16053 0.16887 0.20521 0.21785 Eigenvalues --- 0.22381 0.23521 0.29454 0.31426 0.36176 Eigenvalues --- 0.37172 0.37226 0.37228 0.37230 0.37230 Eigenvalues --- 0.37256 0.37366 0.37451 0.37986 0.41914 Eigenvalues --- 0.53581 0.58165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.56838064D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.12783 -3.04147 -0.08635 Iteration 1 RMS(Cart)= 0.09826966 RMS(Int)= 0.00593785 Iteration 2 RMS(Cart)= 0.00997032 RMS(Int)= 0.00007151 Iteration 3 RMS(Cart)= 0.00006346 RMS(Int)= 0.00005693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48671 0.00027 0.00167 0.00248 0.00415 2.49087 R2 2.02824 0.00004 -0.00033 -0.00034 -0.00067 2.02757 R3 2.03077 -0.00002 0.00034 0.00037 0.00071 2.03148 R4 2.85228 -0.00033 0.00230 0.00248 0.00478 2.85707 R5 2.03522 -0.00006 -0.00063 -0.00132 -0.00196 2.03327 R6 2.48698 -0.00006 -0.00006 -0.00047 -0.00053 2.48646 R7 2.87158 0.00004 -0.00247 -0.00438 -0.00685 2.86474 R8 2.03450 -0.00001 -0.00122 -0.00156 -0.00278 2.03172 R9 2.02825 0.00001 0.00024 0.00031 0.00056 2.02881 R10 2.03174 -0.00001 -0.00053 -0.00071 -0.00124 2.03050 R11 2.92321 0.00032 0.00430 0.00869 0.01299 2.93620 R12 2.05402 -0.00007 -0.00079 -0.00172 -0.00251 2.05151 R13 2.05022 -0.00010 -0.00049 -0.00086 -0.00136 2.04886 R14 2.05071 -0.00006 -0.00050 -0.00086 -0.00136 2.04935 R15 2.05149 -0.00006 -0.00150 -0.00331 -0.00481 2.04668 A1 2.12663 0.00002 -0.00006 0.00047 0.00036 2.12699 A2 2.12621 0.00002 0.00016 -0.00035 -0.00023 2.12598 A3 2.03034 -0.00004 -0.00011 -0.00012 -0.00027 2.03007 A4 2.17733 0.00013 -0.00070 -0.00082 -0.00157 2.17576 A5 2.08905 0.00006 -0.00059 -0.00116 -0.00180 2.08725 A6 2.01669 -0.00018 0.00123 0.00178 0.00296 2.01965 A7 2.17542 0.00004 0.00223 0.00386 0.00609 2.18151 A8 2.08285 -0.00004 0.00072 0.00097 0.00169 2.08454 A9 2.02490 -0.00001 -0.00293 -0.00484 -0.00777 2.01713 A10 2.12461 0.00002 0.00048 0.00082 0.00106 2.12567 A11 2.12915 -0.00001 -0.00045 -0.00083 -0.00152 2.12762 A12 2.02942 -0.00001 0.00003 -0.00001 -0.00023 2.02920 A13 1.94346 0.00011 -0.00285 -0.00489 -0.00773 1.93573 A14 1.91256 -0.00001 0.00472 0.00932 0.01400 1.92656 A15 1.91967 -0.00013 0.00123 0.00228 0.00347 1.92313 A16 1.89777 -0.00002 -0.00245 -0.00498 -0.00740 1.89037 A17 1.90908 0.00003 -0.00092 -0.00241 -0.00333 1.90575 A18 1.88007 0.00002 0.00034 0.00077 0.00104 1.88110 A19 1.96053 0.00018 -0.00129 -0.00242 -0.00373 1.95680 A20 1.91722 -0.00009 0.00023 0.00040 0.00064 1.91787 A21 1.91240 -0.00005 -0.00459 -0.00542 -0.01004 1.90236 A22 1.89444 -0.00001 0.00303 0.00114 0.00417 1.89861 A23 1.90443 -0.00004 -0.00150 -0.00045 -0.00202 1.90241 A24 1.87264 0.00000 0.00446 0.00726 0.01172 1.88436 D1 -3.12670 0.00002 0.00216 0.01483 0.01698 -3.10973 D2 -0.00198 -0.00002 -0.00284 0.00052 -0.00231 -0.00429 D3 0.01782 -0.00001 0.01441 0.01880 0.03320 0.05102 D4 -3.14064 -0.00005 0.00941 0.00449 0.01391 -3.12673 D5 2.00318 -0.00002 -0.05743 -0.09488 -0.15231 1.85087 D6 -2.17973 0.00003 -0.05920 -0.09808 -0.15734 -2.33706 D7 -0.11607 -0.00004 -0.05521 -0.09015 -0.14533 -0.26140 D8 -1.12217 0.00002 -0.05259 -0.08108 -0.13365 -1.25582 D9 0.97811 0.00006 -0.05437 -0.08428 -0.13868 0.83943 D10 3.04177 0.00000 -0.05038 -0.07635 -0.12668 2.91509 D11 -3.13502 0.00015 -0.01845 0.00264 -0.01581 3.13235 D12 0.01014 -0.00002 0.01479 0.00746 0.02224 0.03238 D13 0.00129 0.00011 -0.01334 0.00065 -0.01268 -0.01138 D14 -3.13673 -0.00006 0.01990 0.00547 0.02537 -3.11136 D15 -2.99992 0.00031 0.06077 0.16040 0.22114 -2.77878 D16 1.17287 0.00026 0.05761 0.16028 0.21789 1.39076 D17 -0.88019 0.00034 0.05478 0.15443 0.20923 -0.67095 D18 0.14679 0.00035 0.05580 0.16232 0.21810 0.36488 D19 -1.96361 0.00030 0.05265 0.16220 0.21484 -1.74877 D20 2.26652 0.00039 0.04981 0.15635 0.20619 2.47271 D21 3.11737 0.00002 -0.01097 -0.00893 -0.01989 3.09748 D22 -1.04237 0.00002 -0.00943 -0.00920 -0.01863 -1.06100 D23 0.99309 -0.00001 -0.00325 -0.00015 -0.00340 0.98969 D24 1.00840 -0.00003 -0.01343 -0.01417 -0.02760 0.98080 D25 3.13184 -0.00003 -0.01189 -0.01444 -0.02634 3.10551 D26 -1.11588 -0.00006 -0.00571 -0.00540 -0.01111 -1.12700 D27 -1.04041 -0.00006 -0.01191 -0.01089 -0.02280 -1.06321 D28 1.08303 -0.00006 -0.01037 -0.01116 -0.02153 1.06150 D29 3.11849 -0.00009 -0.00419 -0.00212 -0.00631 3.11218 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.339615 0.001800 NO RMS Displacement 0.104282 0.001200 NO Predicted change in Energy=-2.042605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.985347 -1.086560 -3.461223 2 6 0 -5.218268 -1.776818 -2.641130 3 1 0 -7.041934 -0.989561 -3.301769 4 6 0 -1.472928 -1.239373 -1.797847 5 6 0 -0.630999 -0.969861 -0.823278 6 6 0 -3.720059 -1.922161 -2.782792 7 6 0 -2.976949 -1.066200 -1.720096 8 1 0 -3.426649 -2.959081 -2.651427 9 1 0 -3.406060 -1.612167 -3.773155 10 1 0 -3.236352 -0.023639 -1.867918 11 1 0 -3.314876 -1.357866 -0.733311 12 1 0 -5.589213 -0.604116 -4.336425 13 1 0 -5.654826 -2.256735 -1.782770 14 1 0 -1.096277 -1.610531 -2.733954 15 1 0 0.426508 -1.119972 -0.931714 16 1 0 -0.966059 -0.623370 0.137043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318111 0.000000 3 H 1.072945 2.093316 0.000000 4 C 4.811662 3.876538 5.773908 0.000000 5 C 5.970043 4.999881 6.873383 1.315776 0.000000 6 C 2.507992 1.511894 3.489116 2.546746 3.780061 7 C 3.475974 2.525231 4.362530 1.515953 2.513374 8 H 3.272467 2.146568 4.168002 2.739164 3.887773 9 H 2.650714 2.143056 3.718793 2.788874 4.100646 10 H 3.350432 2.756717 4.179879 2.143031 2.962174 11 H 3.827078 2.727306 4.541320 2.130738 2.713270 12 H 1.075013 2.094482 1.824686 4.877677 6.087681 13 H 2.072621 1.075958 2.416020 4.303896 5.274041 14 H 4.970561 4.126389 6.004903 1.075138 2.068241 15 H 6.892852 5.934396 7.836568 2.091005 1.073598 16 H 6.193167 5.208644 6.991122 2.092887 1.074495 6 7 8 9 10 6 C 0.000000 7 C 1.553771 0.000000 8 H 1.085610 2.156990 0.000000 9 H 1.084210 2.167318 1.752961 0.000000 10 H 2.162257 1.084470 3.044162 2.486393 0.000000 11 H 2.164018 1.083054 2.501110 3.051825 1.753186 12 H 2.764915 3.725939 3.614106 2.469737 3.459254 13 H 2.203476 2.931267 2.492515 3.071490 3.292869 14 H 2.642675 2.204798 2.693702 2.532793 2.801458 15 H 4.611292 3.493989 4.602885 4.796313 3.936365 16 H 4.218627 2.772858 4.391539 4.713913 3.087681 11 12 13 14 15 11 H 0.000000 12 H 4.327029 0.000000 13 H 2.717480 3.042467 0.000000 14 H 2.998098 4.875168 4.701351 0.000000 15 H 3.754185 6.931599 6.244930 2.409894 0.000000 16 H 2.610353 6.433183 5.323354 3.038761 1.824308 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 -2.910996 -0.082213 0.445947 2 6 0 -1.928299 -0.198112 -0.424853 3 1 0 -3.808471 -0.665051 0.368175 4 6 0 1.870292 0.349279 0.121603 5 6 0 3.045767 -0.240516 0.080793 6 6 0 -0.622675 0.560935 -0.354037 7 6 0 0.535784 -0.369570 0.100210 8 1 0 -0.369866 0.970054 -1.327309 9 1 0 -0.708338 1.388691 0.340940 10 1 0 0.307937 -0.753899 1.088367 11 1 0 0.599324 -1.210816 -0.578961 12 1 0 -2.864428 0.614261 1.263509 13 1 0 -2.018395 -0.897284 -1.237704 14 1 0 1.818892 1.421786 0.176455 15 1 0 3.960870 0.320827 0.090359 16 1 0 3.143241 -1.307388 -0.001809 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9190959 1.3373014 1.3173050 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 212.3804271878 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= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000378 0.000225 0.000964 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722193. 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) = -231.689534927 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 0.001914046 -0.002723481 0.000155662 2 6 0.000101368 0.001447677 -0.001839747 3 1 -0.000234118 0.000074235 0.000173332 4 6 0.000417446 0.000112460 -0.001045147 5 6 -0.000337634 -0.003869973 0.001447601 6 6 0.000208810 0.002082656 0.002315879 7 6 0.000531888 -0.002754019 -0.000772604 8 1 -0.001112872 -0.000530942 -0.000389511 9 1 -0.000316175 0.000349015 -0.000411464 10 1 -0.000913361 0.000079420 -0.000567808 11 1 -0.001695127 0.001580143 0.001472909 12 1 0.000088354 0.000514900 0.000594029 13 1 0.000167359 0.000155234 0.000784618 14 1 0.001241398 0.001004784 -0.001476789 15 1 -0.000097702 0.001264099 -0.000511866 16 1 0.000036321 0.001213790 0.000070907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003869973 RMS 0.001237442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721032 RMS 0.000792348 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 9 10 DE= -4.15D-04 DEPred=-2.04D-04 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 2.6536D+00 1.9119D+00 Trust test= 2.03D+00 RLast= 6.37D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00001 0.00309 0.00473 0.01381 0.02259 Eigenvalues --- 0.02690 0.02778 0.03310 0.04192 0.04548 Eigenvalues --- 0.05317 0.05463 0.07894 0.09468 0.11249 Eigenvalues --- 0.12463 0.13328 0.15435 0.15984 0.15994 Eigenvalues --- 0.16038 0.16054 0.17359 0.20715 0.21800 Eigenvalues --- 0.23207 0.23842 0.29912 0.33198 0.36618 Eigenvalues --- 0.37197 0.37226 0.37230 0.37230 0.37234 Eigenvalues --- 0.37257 0.37368 0.37445 0.40504 0.49427 Eigenvalues --- 0.53581 1.83153 Eigenvalue 1 is 7.50D-06 Eigenvector: D15 D16 D18 D19 D17 1 -0.35159 -0.34730 -0.34729 -0.34300 -0.33402 D20 D6 D5 D7 D9 1 -0.32972 0.23809 0.23009 0.21945 0.21099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.83530445D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17437003 RMS(Int)= 0.69574742 Iteration 2 RMS(Cart)= 0.12767710 RMS(Int)= 0.61440930 Iteration 3 RMS(Cart)= 0.11901981 RMS(Int)= 0.53468450 Iteration 4 RMS(Cart)= 0.11649073 RMS(Int)= 0.45668099 Iteration 5 RMS(Cart)= 0.11488677 RMS(Int)= 0.38130724 Iteration 6 RMS(Cart)= 0.11347413 RMS(Int)= 0.31043048 Iteration 7 RMS(Cart)= 0.10008034 RMS(Int)= 0.24755695 Iteration 8 RMS(Cart)= 0.09453723 RMS(Int)= 0.18830719 Iteration 9 RMS(Cart)= 0.09511243 RMS(Int)= 0.12896582 Iteration 10 RMS(Cart)= 0.09527711 RMS(Int)= 0.06972194 Iteration 11 RMS(Cart)= 0.09545953 RMS(Int)= 0.01216675 Iteration 12 RMS(Cart)= 0.01786247 RMS(Int)= 0.00485797 Iteration 13 RMS(Cart)= 0.00025089 RMS(Int)= 0.00485472 Iteration 14 RMS(Cart)= 0.00000024 RMS(Int)= 0.00485472 Iteration 1 RMS(Cart)= 0.16859996 RMS(Int)= 0.61794128 Iteration 2 RMS(Cart)= 0.12443736 RMS(Int)= 0.53689579 Iteration 3 RMS(Cart)= 0.11763450 RMS(Int)= 0.45757938 Iteration 4 RMS(Cart)= 0.11579745 RMS(Int)= 0.38044488 Iteration 5 RMS(Cart)= 0.11444556 RMS(Int)= 0.30700497 Iteration 6 RMS(Cart)= 0.11320060 RMS(Int)= 0.24061648 Iteration 7 RMS(Cart)= 0.09110699 RMS(Int)= 0.18123294 Iteration 8 RMS(Cart)= 0.09509595 RMS(Int)= 0.12191574 Iteration 9 RMS(Cart)= 0.09539333 RMS(Int)= 0.06266638 Iteration 10 RMS(Cart)= 0.09555605 RMS(Int)= 0.00695997 Iteration 11 RMS(Cart)= 0.00840947 RMS(Int)= 0.00393198 Iteration 12 RMS(Cart)= 0.00005243 RMS(Int)= 0.00393182 Iteration 13 RMS(Cart)= 0.00000002 RMS(Int)= 0.00393182 ITry= 2 IFail=0 DXMaxC= 3.23D+00 DCOld= 3.44D+00 DXMaxT= 1.91D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.16157870 RMS(Int)= 0.54014389 Iteration 2 RMS(Cart)= 0.12234714 RMS(Int)= 0.45941597 Iteration 3 RMS(Cart)= 0.11651151 RMS(Int)= 0.38066827 Iteration 4 RMS(Cart)= 0.11514108 RMS(Int)= 0.30489146 Iteration 5 RMS(Cart)= 0.11402499 RMS(Int)= 0.23484738 Iteration 6 RMS(Cart)= 0.08983056 RMS(Int)= 0.17410790 Iteration 7 RMS(Cart)= 0.09499249 RMS(Int)= 0.11484364 Iteration 8 RMS(Cart)= 0.09553303 RMS(Int)= 0.05559538 Iteration 9 RMS(Cart)= 0.08950678 RMS(Int)= 0.00523358 Iteration 10 RMS(Cart)= 0.00577700 RMS(Int)= 0.00310596 Iteration 11 RMS(Cart)= 0.00001586 RMS(Int)= 0.00310595 Iteration 12 RMS(Cart)= 0.00000002 RMS(Int)= 0.00310595 ITry= 3 IFail=0 DXMaxC= 2.96D+00 DCOld= 3.23D+00 DXMaxT= 1.91D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49087 -0.00272 0.00000 0.04090 0.03272 2.52359 R2 2.02757 0.00026 0.00000 -0.00667 -0.00534 2.02224 R3 2.03148 -0.00022 0.00000 0.00712 0.00570 2.03718 R4 2.85707 -0.00208 0.00000 0.04852 0.03881 2.89588 R5 2.03327 0.00049 0.00000 -0.01944 -0.01555 2.01771 R6 2.48646 0.00021 0.00000 -0.00508 -0.00407 2.48239 R7 2.86474 0.00136 0.00000 -0.07028 -0.05622 2.80851 R8 2.03172 0.00137 0.00000 -0.02711 -0.02169 2.01003 R9 2.02881 -0.00022 0.00000 0.00549 0.00439 2.03320 R10 2.03050 0.00044 0.00000 -0.01237 -0.00990 2.02060 R11 2.93620 -0.00209 0.00000 0.13078 0.10462 3.04082 R12 2.05151 0.00016 0.00000 -0.02553 -0.02042 2.03108 R13 2.04886 0.00038 0.00000 -0.01346 -0.01077 2.03809 R14 2.04935 0.00037 0.00000 -0.01315 -0.01052 2.03883 R15 2.04668 0.00145 0.00000 -0.04811 -0.03848 2.00819 A1 2.12699 -0.00008 0.00000 0.00313 0.00017 2.12716 A2 2.12598 0.00000 0.00000 -0.00267 -0.00447 2.12151 A3 2.03007 0.00009 0.00000 -0.00302 -0.00478 2.02528 A4 2.17576 -0.00041 0.00000 -0.01668 -0.01621 2.15955 A5 2.08725 0.00052 0.00000 -0.01838 -0.01743 2.06982 A6 2.01965 -0.00011 0.00000 0.02978 0.02078 2.04043 A7 2.18151 -0.00104 0.00000 0.06069 0.04848 2.22999 A8 2.08454 -0.00016 0.00000 0.01753 0.01394 2.09849 A9 2.01713 0.00120 0.00000 -0.07817 -0.06261 1.95452 A10 2.12567 -0.00015 0.00000 0.00866 -0.00571 2.11996 A11 2.12762 0.00022 0.00000 -0.01720 -0.02642 2.10121 A12 2.02920 0.00000 0.00000 -0.00451 -0.01698 2.01222 A13 1.93573 0.00061 0.00000 -0.07758 -0.06117 1.87456 A14 1.92656 -0.00101 0.00000 0.13920 0.10897 2.03553 A15 1.92313 -0.00038 0.00000 0.03488 0.02459 1.94772 A16 1.89037 0.00058 0.00000 -0.07355 -0.05674 1.83363 A17 1.90575 0.00006 0.00000 -0.03366 -0.02695 1.87881 A18 1.88110 0.00014 0.00000 0.01005 0.00351 1.88461 A19 1.95680 -0.00029 0.00000 -0.03845 -0.03221 1.92459 A20 1.91787 0.00030 0.00000 0.00520 0.00494 1.92280 A21 1.90236 0.00103 0.00000 -0.09827 -0.08070 1.82166 A22 1.89861 -0.00045 0.00000 0.04016 0.03193 1.93054 A23 1.90241 0.00000 0.00000 -0.01885 -0.01901 1.88341 A24 1.88436 -0.00062 0.00000 0.11662 0.09332 1.97768 D1 -3.10973 0.00004 0.00000 0.16132 0.12826 -2.98147 D2 -0.00429 0.00017 0.00000 -0.02177 -0.01633 -0.02063 D3 0.05102 -0.00072 0.00000 0.32699 0.26050 0.31153 D4 -3.12673 -0.00059 0.00000 0.14389 0.11591 -3.01081 D5 1.85087 0.00027 0.00000 -1.45260 -1.16168 0.68920 D6 -2.33706 0.00073 0.00000 -1.50381 -1.20617 2.73996 D7 -0.26140 0.00004 0.00000 -1.38243 -1.10471 -1.36611 D8 -1.25582 0.00013 0.00000 -1.27502 -1.01863 -2.27445 D9 0.83943 0.00059 0.00000 -1.32624 -1.06312 -0.22369 D10 2.91509 -0.00010 0.00000 -1.20486 -0.96167 1.95342 D11 3.13235 0.00134 0.00000 -0.15895 -0.12555 3.00681 D12 0.03238 -0.00079 0.00000 0.23057 0.18234 0.21472 D13 -0.01138 0.00098 0.00000 -0.12862 -0.10078 -0.11217 D14 -3.11136 -0.00115 0.00000 0.26090 0.20710 -2.90426 D15 -2.77878 0.00019 0.00000 2.28861 1.82943 -0.94935 D16 1.39076 0.00074 0.00000 2.25972 1.80725 -3.08518 D17 -0.67095 0.00070 0.00000 2.17360 1.74033 1.06937 D18 0.36488 0.00053 0.00000 2.25923 1.80629 2.17117 D19 -1.74877 0.00109 0.00000 2.23034 1.78410 0.03534 D20 2.47271 0.00105 0.00000 2.14422 1.71718 -2.09330 D21 3.09748 0.00027 0.00000 -0.19000 -0.15147 2.94601 D22 -1.06100 0.00016 0.00000 -0.18085 -0.14490 -1.20590 D23 0.98969 -0.00084 0.00000 -0.02906 -0.02325 0.96644 D24 0.98080 0.00077 0.00000 -0.26644 -0.21299 0.76781 D25 3.10551 0.00065 0.00000 -0.25730 -0.20642 2.89909 D26 -1.12700 -0.00035 0.00000 -0.10550 -0.08476 -1.21176 D27 -1.06321 0.00023 0.00000 -0.21870 -0.17438 -1.23759 D28 1.06150 0.00011 0.00000 -0.20955 -0.16781 0.89369 D29 3.11218 -0.00088 0.00000 -0.05775 -0.04615 3.06603 Item Value Threshold Converged? Maximum Force 0.002721 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 2.962922 0.001800 NO RMS Displacement 0.822645 0.001200 NO Predicted change in Energy=-3.227660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.776089 -1.013106 -3.105843 2 6 0 -5.122945 -2.020961 -2.521897 3 1 0 -6.833823 -0.889068 -3.001084 4 6 0 -1.567720 -0.716164 -1.883007 5 6 0 -0.987087 -1.423958 -0.940935 6 6 0 -3.595180 -2.129566 -2.472017 7 6 0 -3.015830 -0.651216 -2.210959 8 1 0 -3.180662 -2.734698 -1.686402 9 1 0 -3.191196 -2.478269 -3.409241 10 1 0 -3.173986 -0.023419 -3.074026 11 1 0 -3.469737 -0.273624 -1.327386 12 1 0 -5.291499 -0.363418 -3.816632 13 1 0 -5.676105 -2.707659 -1.919817 14 1 0 -0.984342 -0.110629 -2.534446 15 1 0 0.084303 -1.490976 -0.868525 16 1 0 -1.528391 -2.191280 -0.429549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335425 0.000000 3 H 1.070122 2.106634 0.000000 4 C 4.392480 3.840612 5.386264 0.000000 5 C 5.271638 4.467793 6.222110 1.313623 0.000000 6 C 2.530728 1.532433 3.508213 2.540715 3.105518 7 C 2.924177 2.532354 3.906142 1.486201 2.515132 8 H 3.422709 2.231578 4.298876 2.591277 2.661866 9 H 2.986708 2.174434 3.995108 2.840789 3.473069 10 H 2.784140 2.844901 3.761526 2.116250 3.360672 11 H 3.004830 2.685729 3.807508 2.030326 2.763361 12 H 1.078028 2.110023 1.822139 4.210685 5.284159 13 H 2.070788 1.067727 2.411789 4.565768 4.959132 14 H 4.909358 4.558241 5.919472 1.063661 2.064974 15 H 6.291117 5.489076 7.264336 2.087747 1.075923 16 H 5.156897 4.162661 6.037894 2.071245 1.069256 6 7 8 9 10 6 C 0.000000 7 C 1.609135 0.000000 8 H 1.074803 2.154815 0.000000 9 H 1.078511 2.191976 1.741851 0.000000 10 H 2.230622 1.078902 3.045748 2.477692 0.000000 11 H 2.184133 1.062689 2.503866 3.045023 1.789084 12 H 2.793701 2.799943 3.823151 3.008294 2.269564 13 H 2.229208 3.375023 2.506482 2.906161 3.846809 14 H 3.300981 2.126927 3.525441 3.352789 2.256833 15 H 4.064182 3.481113 3.588281 4.261324 4.199335 16 H 2.906390 2.785264 2.145922 3.424303 3.794848 11 12 13 14 15 11 H 0.000000 12 H 3.085972 0.000000 13 H 3.338198 3.039950 0.000000 14 H 2.767805 4.501055 5.397682 0.000000 15 H 3.784666 6.233937 5.980621 2.413017 0.000000 16 H 2.872689 5.382787 4.437463 3.009267 1.812155 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 -2.576047 -0.461814 -0.130685 2 6 0 -1.830977 0.644039 -0.057740 3 1 0 -3.527904 -0.470701 -0.619613 4 6 0 1.808940 -0.570857 0.101436 5 6 0 2.624515 0.389615 -0.269964 6 6 0 -0.384461 0.663757 0.447781 7 6 0 0.341696 -0.655379 -0.119576 8 1 0 0.229183 1.483099 0.120180 9 1 0 -0.339715 0.624081 1.524632 10 1 0 -0.055275 -1.540398 0.352847 11 1 0 0.233924 -0.658680 -1.176780 12 1 0 -2.316307 -1.354090 0.415688 13 1 0 -2.193861 1.536019 -0.518964 14 1 0 2.178591 -1.407074 0.645010 15 1 0 3.652008 0.408429 0.048649 16 1 0 2.237360 1.323148 -0.619158 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7938959 1.6814415 1.5367453 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 217.2032488347 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.729359 -0.683818 -0.015586 0.013625 Ang= -86.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722980. 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) = -231.668084488 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 0.011582264 -0.025370270 -0.006980583 2 6 -0.001238936 0.019119866 0.005552716 3 1 -0.002568969 -0.002433201 -0.001002313 4 6 0.017691984 0.007436871 -0.010955159 5 6 0.005189441 -0.019754526 -0.017785318 6 6 -0.001778555 0.039549804 -0.010346673 7 6 0.001733016 -0.036768411 0.001920056 8 1 -0.012831580 -0.008315973 0.002673365 9 1 0.001440704 -0.003067093 -0.003428577 10 1 -0.004631245 0.001242819 0.004200764 11 1 -0.020520127 0.009911114 0.003755682 12 1 -0.000490413 0.004443359 0.008891542 13 1 -0.002685390 -0.004253652 0.003867985 14 1 0.013602825 0.007164422 0.000491474 15 1 -0.001917250 0.006859782 0.005313887 16 1 -0.002577769 0.004235087 0.013831151 ------------------------------------------------------------------- Cartesian Forces: Max 0.039549804 RMS 0.012077722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028900781 RMS 0.008424454 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 2.15D-02 DEPred=-3.23D-03 R=-6.65D+00 Trust test=-6.65D+00 RLast= 5.16D+00 DXMaxT set to 9.56D-01 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00308 0.00608 0.01443 0.02281 Eigenvalues --- 0.02782 0.02797 0.03449 0.04568 0.04652 Eigenvalues --- 0.05466 0.05605 0.07513 0.09511 0.10942 Eigenvalues --- 0.12308 0.13086 0.15296 0.15983 0.16005 Eigenvalues --- 0.16037 0.16142 0.17457 0.20812 0.21869 Eigenvalues --- 0.23230 0.25543 0.29952 0.33638 0.36636 Eigenvalues --- 0.37205 0.37229 0.37230 0.37232 0.37248 Eigenvalues --- 0.37263 0.37390 0.37469 0.40976 0.49722 Eigenvalues --- 0.53646 1.75403 RFO step: Lambda=-1.10478791D-04 EMin= 9.32155012D-04 Quartic linear search produced a step of -0.94152. Iteration 1 RMS(Cart)= 0.14440314 RMS(Int)= 0.48956498 Iteration 2 RMS(Cart)= 0.11443817 RMS(Int)= 0.40888402 Iteration 3 RMS(Cart)= 0.11321644 RMS(Int)= 0.33061659 Iteration 4 RMS(Cart)= 0.11224523 RMS(Int)= 0.25616372 Iteration 5 RMS(Cart)= 0.10997438 RMS(Int)= 0.18992320 Iteration 6 RMS(Cart)= 0.09601149 RMS(Int)= 0.13065985 Iteration 7 RMS(Cart)= 0.09637979 RMS(Int)= 0.07131859 Iteration 8 RMS(Cart)= 0.09590786 RMS(Int)= 0.01260167 Iteration 9 RMS(Cart)= 0.01979723 RMS(Int)= 0.00024417 Iteration 10 RMS(Cart)= 0.00028580 RMS(Int)= 0.00014472 Iteration 11 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52359 -0.02220 -0.03081 0.00074 -0.03006 2.49353 R2 2.02224 0.00216 0.00502 0.00001 0.00503 2.02727 R3 2.03718 -0.00341 -0.00537 -0.00017 -0.00553 2.03165 R4 2.89588 -0.00552 -0.03654 0.00123 -0.03532 2.86056 R5 2.01771 0.00631 0.01464 -0.00008 0.01456 2.03227 R6 2.48239 0.00595 0.00383 0.00019 0.00402 2.48641 R7 2.80851 0.02890 0.05293 0.00150 0.05444 2.86295 R8 2.01003 0.01124 0.02042 -0.00039 0.02003 2.03005 R9 2.03320 -0.00198 -0.00414 0.00011 -0.00403 2.02917 R10 2.02060 0.00488 0.00932 -0.00002 0.00930 2.02990 R11 3.04082 -0.01486 -0.09850 0.00361 -0.09490 2.94593 R12 2.03108 0.00169 0.01923 -0.00063 0.01860 2.04968 R13 2.03809 0.00451 0.01014 -0.00023 0.00991 2.04800 R14 2.03883 -0.00196 0.00991 -0.00115 0.00876 2.04759 R15 2.00819 0.01541 0.03623 0.00002 0.03626 2.04445 A1 2.12716 -0.00298 -0.00016 -0.00089 -0.00085 2.12630 A2 2.12151 0.00362 0.00421 0.00139 0.00579 2.12730 A3 2.02528 0.00007 0.00450 -0.00073 0.00396 2.02925 A4 2.15955 0.00766 0.01527 0.00354 0.01849 2.17803 A5 2.06982 -0.00322 0.01641 -0.00076 0.01533 2.08516 A6 2.04043 -0.00360 -0.01956 -0.00097 -0.02085 2.01958 A7 2.22999 -0.00657 -0.04564 0.00126 -0.04439 2.18560 A8 2.09849 -0.00620 -0.01313 -0.00141 -0.01455 2.08394 A9 1.95452 0.01282 0.05895 0.00019 0.05912 2.01365 A10 2.11996 -0.00072 0.00537 0.00014 0.00605 2.12601 A11 2.10121 0.00800 0.02487 0.00165 0.02705 2.12826 A12 2.01222 -0.00152 0.01599 -0.00116 0.01536 2.02757 A13 1.87456 0.02429 0.05760 0.00506 0.06261 1.93717 A14 2.03553 -0.01734 -0.10260 -0.00220 -0.10488 1.93065 A15 1.94772 -0.00445 -0.02315 -0.00031 -0.02356 1.92416 A16 1.83363 0.00134 0.05342 -0.00017 0.05337 1.88700 A17 1.87881 -0.00671 0.02537 -0.00035 0.02503 1.90384 A18 1.88461 0.00384 -0.00330 -0.00180 -0.00499 1.87962 A19 1.92459 0.00885 0.03032 0.00325 0.03366 1.95825 A20 1.92280 -0.00390 -0.00465 -0.00216 -0.00683 1.91598 A21 1.82166 0.00860 0.07598 -0.00103 0.07510 1.89675 A22 1.93054 -0.00374 -0.03006 0.00230 -0.02776 1.90278 A23 1.88341 -0.00483 0.01789 -0.00256 0.01547 1.89887 A24 1.97768 -0.00393 -0.08786 0.00012 -0.08774 1.88994 D1 -2.98147 -0.00483 -0.12076 -0.01084 -0.13163 -3.11310 D2 -0.02063 0.00041 0.01538 0.00120 0.01660 -0.00403 D3 0.31153 -0.01059 -0.24527 -0.00894 -0.25423 0.05729 D4 -3.01081 -0.00535 -0.10914 0.00310 -0.10601 -3.11682 D5 0.68920 0.00192 1.09374 -0.02022 1.07356 1.76276 D6 2.73996 0.01067 1.13563 -0.01811 1.11744 -2.42578 D7 -1.36611 -0.00231 1.04011 -0.02273 1.01737 -0.34874 D8 -2.27445 -0.00324 0.95906 -0.03209 0.92705 -1.34741 D9 -0.22369 0.00551 1.00095 -0.02997 0.97093 0.74724 D10 1.95342 -0.00747 0.90543 -0.03459 0.87086 2.82428 D11 3.00681 0.00905 0.11820 0.00148 0.11966 3.12646 D12 0.21472 -0.01024 -0.17168 -0.00043 -0.17211 0.04261 D13 -0.11217 0.00638 0.09489 -0.00076 0.09413 -0.01804 D14 -2.90426 -0.01292 -0.19499 -0.00267 -0.19764 -3.10189 D15 -0.94935 -0.00336 -1.72245 0.04056 -1.68187 -2.63121 D16 -3.08518 -0.00196 -1.70156 0.03693 -1.66463 1.53337 D17 1.06937 -0.00030 -1.63855 0.03854 -1.60005 -0.53068 D18 2.17117 -0.00105 -1.70066 0.04263 -1.65799 0.51319 D19 0.03534 0.00035 -1.67977 0.03900 -1.64075 -1.60541 D20 -2.09330 0.00200 -1.61676 0.04061 -1.57617 2.61372 D21 2.94601 0.00133 0.14261 -0.01334 0.12925 3.07526 D22 -1.20590 -0.00013 0.13643 -0.01232 0.12413 -1.08177 D23 0.96644 -0.01075 0.02189 -0.01241 0.00952 0.97596 D24 0.76781 0.00781 0.20053 -0.01341 0.18702 0.95483 D25 2.89909 0.00635 0.19434 -0.01238 0.18189 3.08098 D26 -1.21176 -0.00427 0.07980 -0.01247 0.06728 -1.14447 D27 -1.23759 0.00578 0.16418 -0.01111 0.15310 -1.08449 D28 0.89369 0.00432 0.15800 -0.01009 0.14797 1.04166 D29 3.06603 -0.00631 0.04345 -0.01018 0.03336 3.09939 Item Value Threshold Converged? Maximum Force 0.028901 0.000450 NO RMS Force 0.008424 0.000300 NO Maximum Displacement 2.713143 0.001800 NO RMS Displacement 0.761581 0.001200 NO Predicted change in Energy=-2.051712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986590 -1.071776 -3.428553 2 6 0 -5.221198 -1.786503 -2.625766 3 1 0 -7.042888 -0.976960 -3.266965 4 6 0 -1.467534 -1.208768 -1.822357 5 6 0 -0.640176 -1.028674 -0.815259 6 6 0 -3.721871 -1.937217 -2.769729 7 6 0 -2.968702 -1.012418 -1.765883 8 1 0 -3.420602 -2.961073 -2.576309 9 1 0 -3.415154 -1.688680 -3.779025 10 1 0 -3.211943 0.020206 -1.986283 11 1 0 -3.309739 -1.235005 -0.763583 12 1 0 -5.591238 -0.573541 -4.295328 13 1 0 -5.661634 -2.287430 -1.782176 14 1 0 -1.079153 -1.517281 -2.775254 15 1 0 0.415764 -1.197347 -0.913084 16 1 0 -0.987631 -0.755547 0.163787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319517 0.000000 3 H 1.072785 2.094052 0.000000 4 C 4.797968 3.881911 5.764131 0.000000 5 C 5.951076 4.983774 6.856257 1.315752 0.000000 6 C 2.512367 1.513744 3.492634 2.551507 3.760618 7 C 3.446104 2.532260 4.342061 1.515008 2.515151 8 H 3.298493 2.150397 4.187442 2.730108 3.816573 9 H 2.667524 2.145081 3.732185 2.802158 4.113395 10 H 3.312285 2.776732 4.160604 2.140143 3.014205 11 H 3.780772 2.724986 4.502212 2.124949 2.678023 12 H 1.075100 2.096579 1.824161 4.850158 6.068858 13 H 2.072189 1.075433 2.414497 4.330774 5.266350 14 H 4.970735 4.153476 6.008316 1.074258 2.067128 15 H 6.879934 5.920788 7.824374 2.091344 1.073792 16 H 6.163967 5.173738 6.963133 2.092961 1.074177 6 7 8 9 10 6 C 0.000000 7 C 1.558917 0.000000 8 H 1.084646 2.158300 0.000000 9 H 1.083755 2.170113 1.750869 0.000000 10 H 2.169175 1.083538 3.046260 2.485058 0.000000 11 H 2.165081 1.081876 2.505509 3.051200 1.755025 12 H 2.771569 3.669931 3.656091 2.499089 3.368274 13 H 2.204675 2.979564 2.471167 3.064732 3.371622 14 H 2.675881 2.200934 2.757988 2.548301 2.745020 15 H 4.595059 3.495151 4.538144 4.809466 3.974223 16 H 4.180661 2.777455 4.276894 4.723280 3.189382 11 12 13 14 15 11 H 0.000000 12 H 4.256289 0.000000 13 H 2.770658 3.042746 0.000000 14 H 3.016954 4.853883 4.751681 0.000000 15 H 3.728692 6.921906 6.235253 2.409318 0.000000 16 H 2.545992 6.411710 5.289588 3.037528 1.823282 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 -2.900201 -0.083962 0.438515 2 6 0 -1.925784 -0.199504 -0.443691 3 1 0 -3.801214 -0.661599 0.365186 4 6 0 1.870015 0.347967 0.157492 5 6 0 3.034757 -0.251504 0.034152 6 6 0 -0.614403 0.554390 -0.385875 7 6 0 0.525416 -0.349912 0.173834 8 1 0 -0.323186 0.890596 -1.375125 9 1 0 -0.713053 1.430720 0.244076 10 1 0 0.277445 -0.644349 1.186688 11 1 0 0.591364 -1.243247 -0.432846 12 1 0 -2.846756 0.612581 1.255713 13 1 0 -2.029866 -0.892793 -1.259212 14 1 0 1.835165 1.416830 0.259225 15 1 0 3.955993 0.299870 0.015710 16 1 0 3.115310 -1.313451 -0.105977 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6266711 1.3423358 1.3259500 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 212.3728345694 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 Lowest energy guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011339 0.000272 0.000891 Ang= 1.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719233 0.694482 0.015178 -0.012959 Ang= 88.02 deg. Keep R1 ints in memory in canonical form, NReq=4722223. 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) = -231.689819265 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 0.003275929 -0.004283934 0.000456326 2 6 -0.000208063 0.001930723 -0.002546528 3 1 -0.000284414 0.000254740 0.000406627 4 6 -0.000234804 0.000181313 -0.001977094 5 6 -0.000710022 -0.005335262 0.001757054 6 6 0.001383168 0.004238700 0.002496477 7 6 0.000843206 -0.005083879 -0.000177451 8 1 -0.001551629 -0.000926504 -0.000240842 9 1 -0.000269071 0.000572390 -0.000777712 10 1 -0.001704955 0.000438702 -0.000890171 11 1 -0.002405530 0.002319825 0.002092001 12 1 0.000303090 0.000684320 0.000809971 13 1 0.000106670 0.000444601 0.001316844 14 1 0.001691619 0.001081765 -0.002219066 15 1 -0.000137688 0.001741692 -0.000674450 16 1 -0.000097506 0.001740808 0.000168015 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335262 RMS 0.001887838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004740625 RMS 0.001275997 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 DE= -2.84D-04 DEPred=-2.05D-03 R= 1.39D-01 Trust test= 1.39D-01 RLast= 4.21D-01 DXMaxT set to 9.56D-01 ITU= 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00311 0.00467 0.01523 0.02270 Eigenvalues --- 0.02699 0.02821 0.03390 0.04193 0.04608 Eigenvalues --- 0.05302 0.05522 0.07868 0.09507 0.11115 Eigenvalues --- 0.12479 0.13446 0.15426 0.15984 0.16011 Eigenvalues --- 0.16037 0.16171 0.17595 0.20748 0.21829 Eigenvalues --- 0.23326 0.27457 0.30082 0.34648 0.36653 Eigenvalues --- 0.37211 0.37230 0.37230 0.37232 0.37255 Eigenvalues --- 0.37312 0.37414 0.37465 0.44017 0.49927 Eigenvalues --- 0.53956 1.74339 RFO step: Lambda=-3.45399224D-04 EMin= 3.40696039D-04 Quartic linear search produced a step of 0.99465. Iteration 1 RMS(Cart)= 0.09418884 RMS(Int)= 0.02102483 Iteration 2 RMS(Cart)= 0.03451635 RMS(Int)= 0.00058226 Iteration 3 RMS(Cart)= 0.00082022 RMS(Int)= 0.00005489 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00005489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49353 -0.00474 0.00264 0.00243 0.00507 2.49860 R2 2.02727 0.00036 -0.00030 -0.00020 -0.00050 2.02677 R3 2.03165 -0.00022 0.00016 0.00039 0.00056 2.03220 R4 2.86056 -0.00322 0.00348 0.00227 0.00575 2.86631 R5 2.03227 0.00078 -0.00099 -0.00101 -0.00199 2.03028 R6 2.48641 0.00011 -0.00005 -0.00083 -0.00087 2.48554 R7 2.86295 0.00069 -0.00178 -0.00690 -0.00867 2.85428 R8 2.03005 0.00227 -0.00165 -0.00106 -0.00271 2.02734 R9 2.02917 -0.00035 0.00037 0.00035 0.00071 2.02989 R10 2.02990 0.00063 -0.00060 -0.00081 -0.00141 2.02849 R11 2.94593 -0.00430 0.00967 0.00576 0.01543 2.96135 R12 2.04968 0.00040 -0.00181 -0.00119 -0.00300 2.04668 R13 2.04800 0.00078 -0.00086 -0.00056 -0.00142 2.04658 R14 2.04759 0.00098 -0.00175 -0.00009 -0.00184 2.04575 R15 2.04445 0.00222 -0.00221 -0.00345 -0.00566 2.03879 A1 2.12630 -0.00006 -0.00068 0.00030 -0.00042 2.12588 A2 2.12730 -0.00017 0.00131 -0.00019 0.00108 2.12838 A3 2.02925 0.00026 -0.00081 -0.00018 -0.00102 2.02823 A4 2.17803 -0.00140 0.00226 -0.00108 0.00110 2.17913 A5 2.08516 0.00100 -0.00209 -0.00138 -0.00354 2.08161 A6 2.01958 0.00040 -0.00008 0.00174 0.00158 2.02116 A7 2.18560 -0.00190 0.00407 0.00242 0.00648 2.19208 A8 2.08394 0.00022 -0.00060 0.00294 0.00233 2.08627 A9 2.01365 0.00168 -0.00347 -0.00535 -0.00882 2.00483 A10 2.12601 -0.00022 0.00034 0.00071 0.00081 2.12682 A11 2.12826 0.00015 0.00063 -0.00143 -0.00103 2.12723 A12 2.02757 0.00021 -0.00161 -0.00034 -0.00219 2.02538 A13 1.93717 -0.00016 0.00143 -0.00294 -0.00151 1.93566 A14 1.93065 -0.00108 0.00406 0.00661 0.01067 1.94132 A15 1.92416 -0.00019 0.00102 0.00158 0.00259 1.92675 A16 1.88700 0.00096 -0.00336 -0.00336 -0.00673 1.88027 A17 1.90384 0.00036 -0.00190 -0.00190 -0.00382 1.90002 A18 1.87962 0.00015 -0.00147 -0.00008 -0.00161 1.87801 A19 1.95825 -0.00173 0.00144 -0.00598 -0.00456 1.95369 A20 1.91598 0.00102 -0.00188 -0.00107 -0.00295 1.91303 A21 1.89675 0.00185 -0.00558 -0.00198 -0.00759 1.88917 A22 1.90278 -0.00064 0.00414 -0.00019 0.00394 1.90672 A23 1.89887 0.00056 -0.00352 0.00267 -0.00090 1.89797 A24 1.88994 -0.00106 0.00555 0.00707 0.01261 1.90255 D1 -3.11310 0.00036 -0.00335 0.01832 0.01495 -3.09815 D2 -0.00403 0.00031 0.00026 -0.00962 -0.00934 -0.01337 D3 0.05729 -0.00088 0.00624 0.02151 0.02773 0.08502 D4 -3.11682 -0.00094 0.00985 -0.00643 0.00344 -3.11338 D5 1.76276 0.00037 -0.08765 -0.03156 -0.11922 1.64354 D6 -2.42578 0.00076 -0.08825 -0.03335 -0.12162 -2.54741 D7 -0.34874 0.00015 -0.08687 -0.02828 -0.11515 -0.46389 D8 -1.34741 0.00041 -0.09110 -0.00451 -0.09560 -1.44301 D9 0.74724 0.00080 -0.09170 -0.00631 -0.09800 0.64923 D10 2.82428 0.00019 -0.09032 -0.00124 -0.09153 2.73275 D11 3.12646 0.00177 -0.00586 -0.01819 -0.02405 3.10241 D12 0.04261 -0.00120 0.01018 0.00467 0.01483 0.05744 D13 -0.01804 0.00137 -0.00662 -0.01015 -0.01675 -0.03480 D14 -3.10189 -0.00161 0.00942 0.01271 0.02213 -3.07976 D15 -2.63121 -0.00006 0.14678 0.12853 0.27529 -2.35593 D16 1.53337 0.00119 0.14185 0.13353 0.27537 1.80874 D17 -0.53068 0.00079 0.13952 0.12677 0.26631 -0.26438 D18 0.51319 0.00033 0.14751 0.12077 0.26827 0.78146 D19 -1.60541 0.00158 0.14258 0.12577 0.26836 -1.33706 D20 2.61372 0.00118 0.14025 0.11901 0.25929 2.87301 D21 3.07526 0.00048 -0.02210 0.00365 -0.01844 3.05682 D22 -1.08177 0.00019 -0.02066 -0.00178 -0.02245 -1.10422 D23 0.97596 -0.00112 -0.01365 0.00812 -0.00553 0.97043 D24 0.95483 0.00128 -0.02583 -0.00051 -0.02633 0.92850 D25 3.08098 0.00100 -0.02439 -0.00594 -0.03033 3.05065 D26 -1.14447 -0.00031 -0.01738 0.00396 -0.01341 -1.15789 D27 -1.08449 0.00038 -0.02117 0.00247 -0.01870 -1.10319 D28 1.04166 0.00009 -0.01973 -0.00296 -0.02271 1.01896 D29 3.09939 -0.00122 -0.01272 0.00694 -0.00579 3.09361 Item Value Threshold Converged? Maximum Force 0.004741 0.000450 NO RMS Force 0.001276 0.000300 NO Maximum Displacement 0.503194 0.001800 NO RMS Displacement 0.123734 0.001200 NO Predicted change in Energy=-4.535726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.977493 -1.089085 -3.399516 2 6 0 -5.211526 -1.818229 -2.605880 3 1 0 -7.033197 -0.994693 -3.235578 4 6 0 -1.468582 -1.115931 -1.853056 5 6 0 -0.677991 -1.115096 -0.801888 6 6 0 -3.707100 -1.956573 -2.740796 7 6 0 -2.966188 -0.921364 -1.826938 8 1 0 -3.376896 -2.946901 -2.452304 9 1 0 -3.404012 -1.796617 -3.768146 10 1 0 -3.208023 0.081543 -2.155017 11 1 0 -3.305814 -1.050236 -0.811049 12 1 0 -5.584817 -0.588234 -4.266365 13 1 0 -5.653975 -2.321304 -1.765974 14 1 0 -1.050425 -1.268605 -2.829163 15 1 0 0.377660 -1.294861 -0.886290 16 1 0 -1.061911 -1.021826 0.196191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322201 0.000000 3 H 1.072518 2.096000 0.000000 4 C 4.766817 3.881958 5.735068 0.000000 5 C 5.901955 4.929678 6.806320 1.315290 0.000000 6 C 2.518161 1.516785 3.497562 2.550632 3.693636 7 C 3.401337 2.540208 4.304672 1.510418 2.514778 8 H 3.333436 2.159479 4.218195 2.711681 3.655608 9 H 2.694309 2.149055 3.754690 2.806563 4.085872 10 H 3.254092 2.797577 4.117991 2.133255 3.108692 11 H 3.720154 2.728181 4.446888 2.113177 2.628639 12 H 1.075395 2.099868 1.823605 4.800617 6.029688 13 H 2.071591 1.074379 2.412858 4.356378 5.210069 14 H 4.963218 4.203178 6.002813 1.072823 2.066910 15 H 6.837151 5.871108 7.780107 2.091713 1.074169 16 H 6.090697 5.070027 6.887237 2.091328 1.073432 6 7 8 9 10 6 C 0.000000 7 C 1.567081 0.000000 8 H 1.083057 2.159297 0.000000 9 H 1.083004 2.173947 1.747950 0.000000 10 H 2.178562 1.082563 3.047683 2.483563 0.000000 11 H 2.169424 1.078881 2.509205 3.051418 1.759755 12 H 2.779485 3.594301 3.705273 2.542504 3.248930 13 H 2.207630 3.031130 2.459168 3.057176 3.450755 14 H 2.745729 2.189790 2.893298 2.588408 2.632983 15 H 4.534570 3.493657 4.390710 4.780993 4.044908 16 H 4.061610 2.780183 4.009938 4.669230 3.369184 11 12 13 14 15 11 H 0.000000 12 H 4.164915 0.000000 13 H 2.835729 3.043070 0.000000 14 H 3.034345 4.805119 4.840581 0.000000 15 H 3.692355 6.890237 6.181267 2.411404 0.000000 16 H 2.459765 6.368603 5.160019 3.035424 1.821724 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 -2.881307 0.027514 0.420922 2 6 0 -1.912427 -0.309384 -0.413336 3 1 0 -3.783697 -0.546627 0.500601 4 6 0 1.864593 0.384839 0.153909 5 6 0 2.998962 -0.264828 0.008554 6 6 0 -0.588504 0.419199 -0.543843 7 6 0 0.508160 -0.248546 0.354594 8 1 0 -0.231552 0.403880 -1.566273 9 1 0 -0.697783 1.456003 -0.250600 10 1 0 0.217944 -0.164024 1.394100 11 1 0 0.581220 -1.292920 0.093961 12 1 0 -2.825876 0.912117 1.029921 13 1 0 -2.024217 -1.188623 -1.020569 14 1 0 1.862547 1.457385 0.129619 15 1 0 3.927041 0.246954 -0.166340 16 1 0 3.037505 -1.336903 -0.029217 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0278879 1.3574346 1.3515182 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 212.6241883526 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991379 0.131010 0.001237 0.001721 Ang= 15.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722421. 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) = -231.690177630 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.005586378 -0.007249802 0.000939509 2 6 -0.000528187 0.005186242 -0.003160851 3 1 -0.000425908 0.000193276 0.000573334 4 6 -0.000400016 0.000367628 -0.003610158 5 6 -0.000828552 -0.008692798 0.001485484 6 6 0.002183443 0.007198064 0.002510258 7 6 0.001418114 -0.007893833 -0.000319744 8 1 -0.002387147 -0.001668416 0.000095924 9 1 -0.000336456 0.000650135 -0.001427690 10 1 -0.002877092 0.000687153 -0.000674943 11 1 -0.004325489 0.003022401 0.003416142 12 1 0.000523154 0.000990535 0.001261035 13 1 -0.000071387 -0.000096859 0.001733749 14 1 0.002838405 0.001268819 -0.003049104 15 1 -0.000160258 0.002909189 -0.000623453 16 1 -0.000209002 0.003128266 0.000850508 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692798 RMS 0.003046525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302750 RMS 0.002104081 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 12 13 DE= -3.58D-04 DEPred=-4.54D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 1.6077D+00 2.1433D+00 Trust test= 7.90D-01 RLast= 7.14D-01 DXMaxT set to 1.61D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00311 0.00384 0.01543 0.02278 Eigenvalues --- 0.02716 0.02819 0.03435 0.04195 0.04618 Eigenvalues --- 0.05314 0.05517 0.07800 0.09482 0.10972 Eigenvalues --- 0.12471 0.13427 0.15412 0.15985 0.16012 Eigenvalues --- 0.16036 0.16157 0.17596 0.20725 0.21835 Eigenvalues --- 0.23273 0.27500 0.30073 0.34227 0.36665 Eigenvalues --- 0.37211 0.37230 0.37231 0.37232 0.37255 Eigenvalues --- 0.37311 0.37413 0.37429 0.43012 0.49941 Eigenvalues --- 0.53866 1.50263 RFO step: Lambda=-2.89738795D-04 EMin= 9.81348761D-04 Quartic linear search produced a step of -0.02456. Iteration 1 RMS(Cart)= 0.02261891 RMS(Int)= 0.00021709 Iteration 2 RMS(Cart)= 0.00031559 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49860 -0.00830 -0.00012 -0.00023 -0.00036 2.49824 R2 2.02677 0.00052 0.00001 0.00011 0.00013 2.02689 R3 2.03220 -0.00036 -0.00001 0.00017 0.00016 2.03236 R4 2.86631 -0.00501 -0.00014 -0.00251 -0.00265 2.86366 R5 2.03028 0.00143 0.00005 -0.00012 -0.00007 2.03022 R6 2.48554 0.00065 0.00002 -0.00015 -0.00013 2.48541 R7 2.85428 0.00145 0.00021 -0.00455 -0.00434 2.84994 R8 2.02734 0.00370 0.00007 0.00060 0.00066 2.02801 R9 2.02989 -0.00060 -0.00002 0.00003 0.00002 2.02990 R10 2.02849 0.00114 0.00003 -0.00001 0.00002 2.02851 R11 2.96135 -0.00706 -0.00038 -0.00005 -0.00043 2.96092 R12 2.04668 0.00082 0.00007 0.00030 0.00037 2.04705 R13 2.04658 0.00136 0.00003 -0.00004 -0.00001 2.04657 R14 2.04575 0.00148 0.00005 0.00082 0.00087 2.04661 R15 2.03879 0.00422 0.00014 0.00038 0.00052 2.03931 A1 2.12588 -0.00015 0.00001 0.00089 0.00090 2.12678 A2 2.12838 -0.00028 -0.00003 -0.00133 -0.00136 2.12702 A3 2.02823 0.00049 0.00003 0.00030 0.00032 2.02855 A4 2.17913 -0.00232 -0.00003 -0.00238 -0.00241 2.17672 A5 2.08161 0.00161 0.00009 0.00166 0.00175 2.08336 A6 2.02116 0.00073 -0.00004 0.00094 0.00090 2.02206 A7 2.19208 -0.00308 -0.00016 -0.00084 -0.00101 2.19107 A8 2.08627 0.00026 -0.00006 0.00258 0.00251 2.08879 A9 2.00483 0.00282 0.00022 -0.00177 -0.00156 2.00327 A10 2.12682 -0.00028 -0.00002 0.00117 0.00114 2.12796 A11 2.12723 0.00028 0.00003 -0.00173 -0.00171 2.12553 A12 2.02538 0.00039 0.00005 0.00114 0.00119 2.02657 A13 1.93566 -0.00052 0.00004 -0.00514 -0.00510 1.93056 A14 1.94132 -0.00163 -0.00026 0.00465 0.00438 1.94570 A15 1.92675 -0.00017 -0.00006 -0.00071 -0.00078 1.92597 A16 1.88027 0.00151 0.00017 -0.00103 -0.00086 1.87941 A17 1.90002 0.00065 0.00009 0.00093 0.00102 1.90104 A18 1.87801 0.00026 0.00004 0.00145 0.00149 1.87950 A19 1.95369 -0.00300 0.00011 -0.00688 -0.00677 1.94693 A20 1.91303 0.00182 0.00007 0.00331 0.00337 1.91640 A21 1.88917 0.00313 0.00019 0.00151 0.00169 1.89086 A22 1.90672 -0.00089 -0.00010 -0.00054 -0.00064 1.90608 A23 1.89797 0.00068 0.00002 0.00145 0.00147 1.89945 A24 1.90255 -0.00172 -0.00031 0.00134 0.00102 1.90357 D1 -3.09815 0.00012 -0.00037 -0.00262 -0.00298 -3.10113 D2 -0.01337 0.00058 0.00023 0.00244 0.00267 -0.01070 D3 0.08502 -0.00160 -0.00068 0.00178 0.00110 0.08612 D4 -3.11338 -0.00115 -0.00008 0.00683 0.00675 -3.10663 D5 1.64354 0.00080 0.00293 0.01445 0.01738 1.66092 D6 -2.54741 0.00127 0.00299 0.01280 0.01578 -2.53163 D7 -0.46389 0.00043 0.00283 0.01714 0.01996 -0.44393 D8 -1.44301 0.00033 0.00235 0.00952 0.01188 -1.43113 D9 0.64923 0.00080 0.00241 0.00787 0.01028 0.65951 D10 2.73275 -0.00004 0.00225 0.01222 0.01446 2.74721 D11 3.10241 0.00275 0.00059 -0.00346 -0.00288 3.09953 D12 0.05744 -0.00234 -0.00036 -0.01094 -0.01131 0.04613 D13 -0.03480 0.00222 0.00041 0.00437 0.00479 -0.03001 D14 -3.07976 -0.00287 -0.00054 -0.00311 -0.00365 -3.08341 D15 -2.35593 -0.00053 -0.00676 0.04461 0.03784 -2.31809 D16 1.80874 0.00133 -0.00676 0.04758 0.04081 1.84956 D17 -0.26438 0.00053 -0.00654 0.04319 0.03664 -0.22774 D18 0.78146 -0.00002 -0.00659 0.03710 0.03051 0.81197 D19 -1.33706 0.00184 -0.00659 0.04007 0.03349 -1.30357 D20 2.87301 0.00103 -0.00637 0.03568 0.02931 2.90232 D21 3.05682 0.00068 0.00045 0.00780 0.00826 3.06507 D22 -1.10422 0.00040 0.00055 0.00708 0.00764 -1.09658 D23 0.97043 -0.00180 0.00014 0.00923 0.00937 0.97980 D24 0.92850 0.00203 0.00065 0.00590 0.00654 0.93504 D25 3.05065 0.00175 0.00074 0.00518 0.00593 3.05658 D26 -1.15789 -0.00045 0.00033 0.00733 0.00765 -1.15023 D27 -1.10319 0.00057 0.00046 0.00426 0.00472 -1.09848 D28 1.01896 0.00028 0.00056 0.00354 0.00410 1.02306 D29 3.09361 -0.00191 0.00014 0.00569 0.00583 3.09943 Item Value Threshold Converged? Maximum Force 0.008303 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.088019 0.001800 NO RMS Displacement 0.022664 0.001200 NO Predicted change in Energy=-1.459479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.972200 -1.099930 -3.407485 2 6 0 -5.207144 -1.810881 -2.596960 3 1 0 -7.028365 -1.002164 -3.248129 4 6 0 -1.473463 -1.100361 -1.857432 5 6 0 -0.681986 -1.135843 -0.807617 6 6 0 -3.704326 -1.951767 -2.731382 7 6 0 -2.969005 -0.909282 -1.821683 8 1 0 -3.370521 -2.939175 -2.436366 9 1 0 -3.401899 -1.795736 -3.759527 10 1 0 -3.219054 0.091250 -2.152362 11 1 0 -3.303514 -1.038057 -0.803793 12 1 0 -5.577814 -0.621438 -4.286210 13 1 0 -5.649351 -2.298464 -1.747884 14 1 0 -1.059212 -1.224354 -2.839637 15 1 0 0.373567 -1.313408 -0.897813 16 1 0 -1.066002 -1.068404 0.192515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322011 0.000000 3 H 1.072584 2.096399 0.000000 4 C 4.758288 3.871965 5.727183 0.000000 5 C 5.894656 4.912685 6.800772 1.315221 0.000000 6 C 2.515153 1.515381 3.495427 2.542721 3.674390 7 C 3.401514 2.534404 4.303694 1.508123 2.511994 8 H 3.330861 2.161487 4.217914 2.704668 3.623954 9 H 2.685987 2.147255 3.747338 2.796494 4.067820 10 H 3.251778 2.787162 4.111826 2.134012 3.122628 11 H 3.728931 2.726996 4.455399 2.112611 2.623354 12 H 1.075478 2.098985 1.823915 4.793123 6.027798 13 H 2.072436 1.074344 2.415122 4.345744 5.187533 14 H 4.947260 4.196218 5.987238 1.073174 2.068632 15 H 6.827356 5.854820 7.772353 2.092314 1.074177 16 H 6.085374 5.047920 6.884199 2.090294 1.073443 6 7 8 9 10 6 C 0.000000 7 C 1.566852 0.000000 8 H 1.083252 2.158591 0.000000 9 H 1.083000 2.174497 1.749055 0.000000 10 H 2.178226 1.083022 3.047470 2.485383 0.000000 11 H 2.170510 1.079157 2.506798 3.052887 1.760995 12 H 2.774387 3.600365 3.696752 2.528038 3.259598 13 H 2.206941 3.019856 2.465276 3.057856 3.432299 14 H 2.745446 2.186963 2.906094 2.580863 2.620701 15 H 4.516491 3.491367 4.362162 4.761953 4.056338 16 H 4.036119 2.775560 3.965048 4.648017 3.388049 11 12 13 14 15 11 H 0.000000 12 H 4.180100 0.000000 13 H 2.825400 3.043129 0.000000 14 H 3.035829 4.782660 4.838905 0.000000 15 H 3.688575 6.883240 6.161858 2.414843 0.000000 16 H 2.449492 6.373006 5.126917 3.036167 1.822416 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 -2.880931 0.076241 0.402192 2 6 0 -1.904435 -0.352985 -0.378791 3 1 0 -3.785351 -0.484222 0.537627 4 6 0 1.858765 0.400072 0.134384 5 6 0 2.991515 -0.257513 0.014954 6 6 0 -0.581885 0.359539 -0.577668 7 6 0 0.507617 -0.220127 0.387733 8 1 0 -0.217908 0.244608 -1.591447 9 1 0 -0.692692 1.419677 -0.386048 10 1 0 0.207660 -0.040117 1.412700 11 1 0 0.586518 -1.284050 0.225181 12 1 0 -2.830509 1.025850 0.904540 13 1 0 -2.010868 -1.293660 -0.886744 14 1 0 1.852358 1.469030 0.039558 15 1 0 3.917515 0.241197 -0.203381 16 1 0 3.029397 -1.329676 0.051189 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0585779 1.3622152 1.3577444 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 212.8389842643 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: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.046681 0.000467 -0.000102 Ang= 5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722436. 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) = -231.690437656 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 0.005206383 -0.007280324 0.000938011 2 6 -0.001099393 0.004073053 -0.003911070 3 1 -0.000349953 0.000289153 0.000629561 4 6 0.000481761 0.000319324 -0.003330522 5 6 -0.000573680 -0.007937807 0.001084857 6 6 0.001840883 0.007636988 0.003032735 7 6 0.001278298 -0.007769131 -0.000870161 8 1 -0.002683649 -0.001583049 0.000003407 9 1 -0.000169658 0.000597254 -0.001332083 10 1 -0.002627466 0.000390790 -0.000480798 11 1 -0.004313072 0.002933979 0.003157246 12 1 0.000439039 0.001198745 0.001365565 13 1 -0.000110075 0.000187819 0.001882422 14 1 0.002970358 0.001395750 -0.002656553 15 1 -0.000221193 0.002741175 -0.000496049 16 1 -0.000068583 0.002806282 0.000983431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937807 RMS 0.002965752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007977878 RMS 0.001961358 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.60D-04 DEPred=-1.46D-04 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 9.79D-02 DXNew= 2.7038D+00 2.9372D-01 Trust test= 1.78D+00 RLast= 9.79D-02 DXMaxT set to 1.61D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00221 0.00316 0.01630 0.02264 Eigenvalues --- 0.02794 0.02892 0.03498 0.04288 0.04666 Eigenvalues --- 0.05157 0.05409 0.06842 0.09209 0.10028 Eigenvalues --- 0.12511 0.13426 0.15398 0.15967 0.15991 Eigenvalues --- 0.16031 0.16058 0.17588 0.20958 0.21833 Eigenvalues --- 0.22438 0.29122 0.29794 0.30214 0.36493 Eigenvalues --- 0.37195 0.37212 0.37231 0.37232 0.37255 Eigenvalues --- 0.37321 0.37334 0.37430 0.37999 0.51977 Eigenvalues --- 0.53964 0.71585 RFO step: Lambda=-8.87004310D-04 EMin= 1.03055515D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05337922 RMS(Int)= 0.00134630 Iteration 2 RMS(Cart)= 0.00173796 RMS(Int)= 0.00011057 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00011056 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49824 -0.00798 -0.00072 -0.00803 -0.00875 2.48949 R2 2.02689 0.00046 0.00025 0.00047 0.00072 2.02761 R3 2.03236 -0.00042 0.00031 -0.00039 -0.00008 2.03228 R4 2.86366 -0.00411 -0.00531 -0.00765 -0.01295 2.85070 R5 2.03022 0.00145 -0.00013 0.00231 0.00217 2.03239 R6 2.48541 0.00080 -0.00026 0.00097 0.00071 2.48612 R7 2.84994 0.00276 -0.00868 0.00064 -0.00804 2.84190 R8 2.02801 0.00342 0.00133 0.00406 0.00538 2.03339 R9 2.02990 -0.00063 0.00003 -0.00115 -0.00112 2.02878 R10 2.02851 0.00112 0.00004 0.00143 0.00148 2.02999 R11 2.96092 -0.00636 -0.00087 -0.01435 -0.01521 2.94571 R12 2.04705 0.00062 0.00074 0.00200 0.00273 2.04978 R13 2.04657 0.00130 -0.00001 0.00178 0.00176 2.04834 R14 2.04661 0.00111 0.00173 0.00273 0.00446 2.05107 R15 2.03931 0.00396 0.00104 0.00601 0.00705 2.04636 A1 2.12678 -0.00023 0.00179 0.00176 0.00329 2.13007 A2 2.12702 -0.00012 -0.00272 -0.00214 -0.00511 2.12191 A3 2.02855 0.00042 0.00064 0.00227 0.00266 2.03121 A4 2.17672 -0.00179 -0.00482 -0.00630 -0.01115 2.16557 A5 2.08336 0.00126 0.00349 0.00472 0.00817 2.09153 A6 2.02206 0.00054 0.00181 0.00055 0.00232 2.02438 A7 2.19107 -0.00264 -0.00201 -0.00640 -0.00845 2.18262 A8 2.08879 -0.00024 0.00503 0.00005 0.00504 2.09383 A9 2.00327 0.00288 -0.00311 0.00639 0.00324 2.00651 A10 2.12796 -0.00038 0.00229 0.00020 0.00207 2.13003 A11 2.12553 0.00045 -0.00342 -0.00159 -0.00542 2.12010 A12 2.02657 0.00026 0.00237 0.00408 0.00604 2.03261 A13 1.93056 0.00074 -0.01021 -0.00022 -0.01045 1.92011 A14 1.94570 -0.00225 0.00876 -0.01220 -0.00345 1.94225 A15 1.92597 -0.00033 -0.00156 -0.00071 -0.00226 1.92371 A16 1.87941 0.00135 -0.00172 0.00460 0.00284 1.88225 A17 1.90104 0.00015 0.00204 0.00507 0.00708 1.90812 A18 1.87950 0.00040 0.00297 0.00401 0.00694 1.88644 A19 1.94693 -0.00156 -0.01353 -0.00084 -0.01436 1.93256 A20 1.91640 0.00125 0.00674 0.00507 0.01164 1.92804 A21 1.89086 0.00276 0.00339 0.01489 0.01826 1.90912 A22 1.90608 -0.00112 -0.00128 -0.01086 -0.01211 1.89397 A23 1.89945 0.00020 0.00295 0.00507 0.00809 1.90754 A24 1.90357 -0.00153 0.00205 -0.01351 -0.01156 1.89202 D1 -3.10113 0.00032 -0.00597 0.03100 0.02504 -3.07609 D2 -0.01070 0.00058 0.00533 0.00555 0.01087 0.00017 D3 0.08612 -0.00168 0.00220 -0.02052 -0.01831 0.06781 D4 -3.10663 -0.00141 0.01350 -0.04597 -0.03248 -3.13912 D5 1.66092 0.00063 0.03476 0.07815 0.11292 1.77384 D6 -2.53163 0.00135 0.03156 0.07577 0.10735 -2.42428 D7 -0.44393 0.00018 0.03993 0.07240 0.11233 -0.33160 D8 -1.43113 0.00035 0.02375 0.10267 0.12642 -1.30471 D9 0.65951 0.00107 0.02055 0.10029 0.12085 0.78036 D10 2.74721 -0.00010 0.02893 0.09693 0.12583 2.87304 D11 3.09953 0.00264 -0.00575 0.01571 0.00995 3.10948 D12 0.04613 -0.00205 -0.02262 -0.02241 -0.04505 0.00107 D13 -0.03001 0.00200 0.00957 0.01227 0.02186 -0.00814 D14 -3.08341 -0.00268 -0.00730 -0.02585 -0.03314 -3.11656 D15 -2.31809 -0.00052 0.07568 -0.11557 -0.03993 -2.35802 D16 1.84956 0.00108 0.08163 -0.10476 -0.02305 1.82650 D17 -0.22774 0.00056 0.07328 -0.10022 -0.02702 -0.25476 D18 0.81197 0.00007 0.06103 -0.11231 -0.05130 0.76067 D19 -1.30357 0.00166 0.06698 -0.10150 -0.03442 -1.33799 D20 2.90232 0.00115 0.05863 -0.09696 -0.03839 2.86393 D21 3.06507 0.00055 0.01651 0.00774 0.02421 3.08928 D22 -1.09658 0.00034 0.01528 0.00621 0.02155 -1.07503 D23 0.97980 -0.00204 0.01874 -0.01347 0.00528 0.98508 D24 0.93504 0.00200 0.01308 0.01993 0.03297 0.96801 D25 3.05658 0.00179 0.01185 0.01839 0.03031 3.08688 D26 -1.15023 -0.00059 0.01531 -0.00128 0.01404 -1.13619 D27 -1.09848 0.00071 0.00943 0.01002 0.01938 -1.07910 D28 1.02306 0.00050 0.00820 0.00849 0.01672 1.03978 D29 3.09943 -0.00188 0.01166 -0.01119 0.00045 3.09988 Item Value Threshold Converged? Maximum Force 0.007978 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.187938 0.001800 NO RMS Displacement 0.053230 0.001200 NO Predicted change in Energy=-6.753299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.961975 -1.134528 -3.442847 2 6 0 -5.198122 -1.783896 -2.588249 3 1 0 -7.013947 -1.001340 -3.278931 4 6 0 -1.486279 -1.108572 -1.857665 5 6 0 -0.676595 -1.150873 -0.821606 6 6 0 -3.703365 -1.928525 -2.731209 7 6 0 -2.977320 -0.927806 -1.781849 8 1 0 -3.377959 -2.929844 -2.470359 9 1 0 -3.404272 -1.733426 -3.754631 10 1 0 -3.252370 0.081880 -2.069832 11 1 0 -3.308415 -1.095364 -0.764526 12 1 0 -5.561665 -0.710234 -4.346337 13 1 0 -5.628397 -2.199012 -1.694253 14 1 0 -1.093422 -1.229256 -2.852113 15 1 0 0.379387 -1.311197 -0.930153 16 1 0 -1.045572 -1.056020 0.182792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317379 0.000000 3 H 1.072964 2.094435 0.000000 4 C 4.748193 3.842863 5.708469 0.000000 5 C 5.899697 4.895504 6.798739 1.315597 0.000000 6 C 2.497635 1.508527 3.481325 2.520094 3.662330 7 C 3.421961 2.512993 4.305929 1.503871 2.503030 8 H 3.293332 2.154087 4.194441 2.696456 3.630495 9 H 2.645324 2.140302 3.713758 2.769046 4.047496 10 H 3.272121 2.745146 4.096919 2.140390 3.116467 11 H 3.770454 2.714965 4.479067 2.124926 2.633025 12 H 1.075438 2.091838 1.825711 4.791757 6.040017 13 H 2.074122 1.075494 2.421853 4.286363 5.136191 14 H 4.905176 4.150399 5.940264 1.076024 2.074330 15 H 6.823322 5.837922 7.763644 2.093333 1.073584 16 H 6.109210 5.045012 6.899857 2.088169 1.074224 6 7 8 9 10 6 C 0.000000 7 C 1.558802 0.000000 8 H 1.084699 2.154696 0.000000 9 H 1.083934 2.173288 1.755409 0.000000 10 H 2.163919 1.085382 3.040835 2.481322 0.000000 11 H 2.172092 1.082888 2.505997 3.058928 1.758656 12 H 2.747026 3.647297 3.635180 2.459956 3.338077 13 H 2.203223 2.941402 2.490167 3.067354 3.314971 14 H 2.704699 2.187557 2.873473 2.531551 2.644257 15 H 4.504859 3.484229 4.371487 4.740467 4.053294 16 H 4.039372 2.758243 3.998807 4.639573 3.352476 11 12 13 14 15 11 H 0.000000 12 H 4.249098 0.000000 13 H 2.732169 3.042115 0.000000 14 H 3.046661 4.739967 4.779861 0.000000 15 H 3.697824 6.879503 6.120909 2.422769 0.000000 16 H 2.453450 6.405285 5.082521 3.040221 1.825998 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 -2.888424 0.088940 0.371025 2 6 0 -1.889436 -0.354649 -0.364326 3 1 0 -3.783005 -0.484123 0.521277 4 6 0 1.844302 0.398337 0.145384 5 6 0 2.990928 -0.229997 -0.000363 6 6 0 -0.580590 0.374458 -0.540327 7 6 0 0.514660 -0.269900 0.362498 8 1 0 -0.236639 0.323600 -1.567792 9 1 0 -0.695111 1.419196 -0.275146 10 1 0 0.206826 -0.174807 1.398958 11 1 0 0.598968 -1.323314 0.126155 12 1 0 -2.850010 1.049857 0.852410 13 1 0 -1.958565 -1.319225 -0.834968 14 1 0 1.809268 1.472411 0.090925 15 1 0 3.909307 0.295499 -0.182066 16 1 0 3.050319 -1.302231 0.026897 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5171930 1.3709276 1.3598106 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 213.4303721891 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= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.016602 0.000377 -0.001302 Ang= -1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722509. 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) = -231.691085040 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000863441 -0.001501400 0.000121283 2 6 -0.000827732 0.001465269 -0.001984989 3 1 -0.000332500 -0.000594084 -0.000223656 4 6 0.003190169 -0.000065145 -0.000899359 5 6 -0.000222002 -0.003209585 0.000209541 6 6 0.000240350 0.003056316 0.004424798 7 6 -0.000879292 -0.003618056 -0.002509694 8 1 -0.001921044 -0.000936754 -0.000833195 9 1 0.000224048 0.000225174 -0.000248420 10 1 -0.000524334 -0.000246404 -0.000079382 11 1 -0.001843446 0.001766234 0.000887637 12 1 -0.000384145 0.000254093 0.000458897 13 1 -0.000080403 -0.000196899 0.000639547 14 1 0.002019566 0.001513850 -0.000435785 15 1 -0.000074597 0.001518050 -0.000150693 16 1 0.000551921 0.000569338 0.000623470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424798 RMS 0.001476799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005412099 RMS 0.001248436 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 13 14 15 DE= -6.47D-04 DEPred=-6.75D-04 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.7038D+00 9.6544D-01 Trust test= 9.59D-01 RLast= 3.22D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00207 0.00318 0.01685 0.02318 Eigenvalues --- 0.02814 0.03063 0.03532 0.04271 0.04696 Eigenvalues --- 0.05191 0.05413 0.06329 0.08880 0.09939 Eigenvalues --- 0.12438 0.13344 0.15359 0.15969 0.15999 Eigenvalues --- 0.16024 0.16077 0.17368 0.20955 0.21799 Eigenvalues --- 0.22593 0.28167 0.29959 0.31913 0.36287 Eigenvalues --- 0.37085 0.37214 0.37231 0.37233 0.37255 Eigenvalues --- 0.37303 0.37358 0.37419 0.37682 0.53189 Eigenvalues --- 0.56369 0.67819 RFO step: Lambda=-1.00422973D-03 EMin= 1.14528121D-03 Quartic linear search produced a step of 0.05640. Iteration 1 RMS(Cart)= 0.11520745 RMS(Int)= 0.00646999 Iteration 2 RMS(Cart)= 0.00937743 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00004325 RMS(Int)= 0.00002795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48949 -0.00122 -0.00049 -0.00030 -0.00080 2.48869 R2 2.02761 0.00022 0.00004 -0.00004 0.00000 2.02761 R3 2.03228 -0.00043 0.00000 0.00033 0.00032 2.03261 R4 2.85070 0.00061 -0.00073 0.00195 0.00121 2.85192 R5 2.03239 0.00064 0.00012 0.00012 0.00024 2.03263 R6 2.48612 0.00073 0.00004 0.00062 0.00066 2.48677 R7 2.84190 0.00541 -0.00045 -0.00812 -0.00857 2.83333 R8 2.03339 0.00097 0.00030 0.00109 0.00139 2.03478 R9 2.02878 -0.00028 -0.00006 -0.00027 -0.00034 2.02844 R10 2.02999 0.00044 0.00008 -0.00028 -0.00019 2.02980 R11 2.94571 -0.00154 -0.00086 0.00140 0.00055 2.94626 R12 2.04978 0.00009 0.00015 -0.00049 -0.00034 2.04945 R13 2.04834 0.00034 0.00010 -0.00023 -0.00013 2.04821 R14 2.05107 -0.00008 0.00025 0.00145 0.00170 2.05277 R15 2.04636 0.00112 0.00040 0.00122 0.00162 2.04798 A1 2.13007 -0.00033 0.00019 0.00102 0.00110 2.13117 A2 2.12191 0.00049 -0.00029 -0.00126 -0.00165 2.12026 A3 2.03121 -0.00016 0.00015 0.00019 0.00024 2.03145 A4 2.16557 0.00149 -0.00063 -0.00393 -0.00463 2.16094 A5 2.09153 -0.00055 0.00046 0.00328 0.00367 2.09521 A6 2.02438 -0.00090 0.00013 0.00190 0.00195 2.02633 A7 2.18262 -0.00015 -0.00048 0.00165 0.00117 2.18379 A8 2.09383 -0.00153 0.00028 0.00114 0.00142 2.09524 A9 2.00651 0.00169 0.00018 -0.00292 -0.00275 2.00377 A10 2.13003 -0.00054 0.00012 0.00076 0.00085 2.13088 A11 2.12010 0.00099 -0.00031 -0.00251 -0.00285 2.11725 A12 2.03261 -0.00039 0.00034 0.00189 0.00220 2.03481 A13 1.92011 0.00349 -0.00059 -0.00533 -0.00593 1.91418 A14 1.94225 -0.00253 -0.00019 0.00357 0.00337 1.94563 A15 1.92371 -0.00075 -0.00013 -0.00114 -0.00127 1.92244 A16 1.88225 0.00058 0.00016 0.00075 0.00091 1.88316 A17 1.90812 -0.00119 0.00040 0.00038 0.00077 1.90889 A18 1.88644 0.00037 0.00039 0.00191 0.00230 1.88874 A19 1.93256 0.00341 -0.00081 -0.00471 -0.00552 1.92704 A20 1.92804 -0.00118 0.00066 0.00525 0.00589 1.93393 A21 1.90912 0.00023 0.00103 0.00285 0.00387 1.91299 A22 1.89397 -0.00096 -0.00068 -0.00246 -0.00313 1.89084 A23 1.90754 -0.00134 0.00046 -0.00078 -0.00031 1.90723 A24 1.89202 -0.00025 -0.00065 -0.00015 -0.00082 1.89119 D1 -3.07609 -0.00095 0.00141 -0.01999 -0.01859 -3.09467 D2 0.00017 -0.00021 0.00061 0.00408 0.00471 0.00488 D3 0.06781 -0.00069 -0.00103 0.00783 0.00679 0.07460 D4 -3.13912 0.00005 -0.00183 0.03191 0.03008 -3.10904 D5 1.77384 0.00036 0.00637 0.07018 0.07655 1.85039 D6 -2.42428 0.00175 0.00605 0.06990 0.07595 -2.34833 D7 -0.33160 0.00008 0.00634 0.07387 0.08019 -0.25141 D8 -1.30471 -0.00036 0.00713 0.04689 0.05403 -1.25068 D9 0.78036 0.00103 0.00682 0.04661 0.05343 0.83378 D10 2.87304 -0.00065 0.00710 0.05057 0.05767 2.93071 D11 3.10948 0.00167 0.00056 -0.00026 0.00030 3.10979 D12 0.00107 -0.00015 -0.00254 -0.00562 -0.00817 -0.00709 D13 -0.00814 0.00092 0.00123 0.00663 0.00787 -0.00027 D14 -3.11656 -0.00090 -0.00187 0.00127 -0.00060 -3.11715 D15 -2.35802 0.00029 -0.00225 0.20730 0.20504 -2.15298 D16 1.82650 0.00005 -0.00130 0.21001 0.20873 2.03523 D17 -0.25476 0.00093 -0.00152 0.20520 0.20366 -0.05110 D18 0.76067 0.00097 -0.00289 0.20076 0.19787 0.95854 D19 -1.33799 0.00072 -0.00194 0.20348 0.20156 -1.13643 D20 2.86393 0.00161 -0.00217 0.19866 0.19649 3.06042 D21 3.08928 0.00020 0.00137 0.02259 0.02395 3.11323 D22 -1.07503 0.00024 0.00122 0.02456 0.02578 -1.04925 D23 0.98508 -0.00136 0.00030 0.02253 0.02283 1.00790 D24 0.96801 0.00083 0.00186 0.02097 0.02283 0.99084 D25 3.08688 0.00087 0.00171 0.02294 0.02466 3.11154 D26 -1.13619 -0.00073 0.00079 0.02091 0.02170 -1.11449 D27 -1.07910 0.00072 0.00109 0.01807 0.01916 -1.05994 D28 1.03978 0.00076 0.00094 0.02004 0.02098 1.06076 D29 3.09988 -0.00085 0.00003 0.01800 0.01803 3.11791 Item Value Threshold Converged? Maximum Force 0.005412 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.518607 0.001800 NO RMS Displacement 0.117637 0.001200 NO Predicted change in Energy=-6.440619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.957354 -1.197230 -3.474702 2 6 0 -5.191070 -1.744390 -2.553939 3 1 0 -7.012283 -1.062570 -3.332409 4 6 0 -1.488664 -1.028814 -1.864797 5 6 0 -0.687858 -1.254476 -0.845240 6 6 0 -3.695963 -1.899279 -2.689064 7 6 0 -2.975998 -0.863086 -1.773248 8 1 0 -3.370872 -2.890063 -2.390992 9 1 0 -3.395565 -1.739409 -3.718124 10 1 0 -3.273114 0.133898 -2.085899 11 1 0 -3.295715 -1.008751 -0.748031 12 1 0 -5.558949 -0.883582 -4.423298 13 1 0 -5.619237 -2.077024 -1.624966 14 1 0 -1.089144 -0.978830 -2.863447 15 1 0 0.369080 -1.393952 -0.970254 16 1 0 -1.067583 -1.330455 0.156644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316958 0.000000 3 H 1.072966 2.094687 0.000000 4 C 4.752826 3.833377 5.715365 0.000000 5 C 5.889392 4.841342 6.798617 1.315944 0.000000 6 C 2.494792 1.509170 3.480223 2.511831 3.586664 7 C 3.448925 2.508530 4.331556 1.499336 2.499994 8 H 3.275668 2.156905 4.181611 2.698859 3.501866 9 H 2.629824 2.139904 3.699667 2.752460 3.977474 10 H 3.302396 2.724992 4.119066 2.141272 3.185964 11 H 3.815046 2.719345 4.527117 2.124383 2.621211 12 H 1.075610 2.090653 1.825994 4.809807 6.055377 13 H 2.076026 1.075622 2.425914 4.268243 5.059946 14 H 4.911294 4.184217 5.942266 1.076762 2.076095 15 H 6.806962 5.791902 7.757198 2.093978 1.073406 16 H 6.092149 4.951944 6.898167 2.086749 1.074121 6 7 8 9 10 6 C 0.000000 7 C 1.559091 0.000000 8 H 1.084520 2.155498 0.000000 9 H 1.083864 2.174056 1.756671 0.000000 10 H 2.162502 1.086281 3.040884 2.487655 0.000000 11 H 2.172751 1.083746 2.498861 3.060274 1.759559 12 H 2.740424 3.700652 3.597765 2.431037 3.423995 13 H 2.205194 2.912447 2.510572 3.072460 3.256520 14 H 2.770044 2.182235 3.013687 2.574594 2.571472 15 H 4.442324 3.480828 4.271310 4.673616 4.104213 16 H 3.915354 2.754081 3.771998 4.538785 3.469538 11 12 13 14 15 11 H 0.000000 12 H 4.318042 0.000000 13 H 2.703511 3.042795 0.000000 14 H 3.056932 4.735121 4.823029 0.000000 15 H 3.691678 6.879355 6.062604 2.425474 0.000000 16 H 2.426211 6.430236 4.944598 3.040568 1.827001 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 -2.902898 0.186477 0.265066 2 6 0 -1.868646 -0.441205 -0.255239 3 1 0 -3.809728 -0.325479 0.523555 4 6 0 1.841751 0.436363 0.141752 5 6 0 2.963579 -0.223234 -0.053552 6 6 0 -0.555531 0.228602 -0.578782 7 6 0 0.519356 -0.189126 0.470450 8 1 0 -0.193673 -0.059938 -1.559592 9 1 0 -0.672467 1.306041 -0.564227 10 1 0 0.177853 0.124245 1.452886 11 1 0 0.617799 -1.268391 0.471530 12 1 0 -2.890082 1.249256 0.430208 13 1 0 -1.917497 -1.500028 -0.438191 14 1 0 1.821881 1.508186 0.040671 15 1 0 3.878740 0.273010 -0.315128 16 1 0 3.001508 -1.294155 0.020122 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5529367 1.3816803 1.3681742 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 213.7006471284 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994781 0.102019 0.001451 -0.000009 Ang= 11.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722536. 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) = -231.691795598 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.000167385 -0.002621075 -0.000493313 2 6 -0.000165981 -0.000855612 -0.003778995 3 1 -0.000264980 -0.000113321 0.000057433 4 6 0.004992406 0.000859587 -0.001628388 5 6 -0.000799606 -0.002190564 -0.000618802 6 6 -0.000965215 0.004003609 0.005086702 7 6 -0.002202019 -0.003483611 -0.001608662 8 1 -0.001873940 -0.000854312 -0.000648772 9 1 0.000236584 -0.000062968 -0.000225153 10 1 0.000400011 -0.000709286 0.000346760 11 1 -0.001564338 0.001310979 0.000337577 12 1 -0.000374511 0.001360203 0.001007924 13 1 0.000136013 0.000771273 0.000892617 14 1 0.001917147 0.001117737 0.000279241 15 1 -0.000102791 0.000833286 0.000106030 16 1 0.000798607 0.000634074 0.000887799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086702 RMS 0.001711545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006672137 RMS 0.001477877 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -7.11D-04 DEPred=-6.44D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.7038D+00 1.5842D+00 Trust test= 1.10D+00 RLast= 5.28D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00185 0.00318 0.01707 0.02311 Eigenvalues --- 0.02802 0.03235 0.03560 0.04271 0.04713 Eigenvalues --- 0.05225 0.05448 0.06154 0.08692 0.09944 Eigenvalues --- 0.12402 0.13251 0.15338 0.15970 0.16000 Eigenvalues --- 0.16019 0.16085 0.17149 0.21153 0.21752 Eigenvalues --- 0.22615 0.27361 0.30067 0.31927 0.36083 Eigenvalues --- 0.37116 0.37214 0.37231 0.37232 0.37255 Eigenvalues --- 0.37316 0.37370 0.37437 0.37626 0.52765 Eigenvalues --- 0.56034 0.58061 RFO step: Lambda=-4.80825003D-04 EMin= 1.33692967D-03 Quartic linear search produced a step of 0.45836. Iteration 1 RMS(Cart)= 0.07969714 RMS(Int)= 0.00283527 Iteration 2 RMS(Cart)= 0.00396483 RMS(Int)= 0.00001731 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00001632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48869 -0.00050 -0.00036 0.00082 0.00046 2.48915 R2 2.02761 0.00025 0.00000 0.00034 0.00034 2.02795 R3 2.03261 -0.00063 0.00015 -0.00082 -0.00067 2.03194 R4 2.85192 0.00047 0.00056 0.00000 0.00055 2.85247 R5 2.03263 0.00048 0.00011 0.00027 0.00038 2.03301 R6 2.48677 0.00035 0.00030 -0.00073 -0.00043 2.48634 R7 2.83333 0.00667 -0.00393 0.00648 0.00255 2.83589 R8 2.03478 0.00050 0.00064 -0.00022 0.00042 2.03520 R9 2.02844 -0.00022 -0.00015 -0.00007 -0.00022 2.02822 R10 2.02980 0.00050 -0.00009 0.00041 0.00032 2.03011 R11 2.94626 -0.00061 0.00025 -0.00191 -0.00166 2.94460 R12 2.04945 0.00004 -0.00016 0.00074 0.00059 2.05003 R13 2.04821 0.00027 -0.00006 0.00035 0.00029 2.04849 R14 2.05277 -0.00086 0.00078 -0.00091 -0.00013 2.05264 R15 2.04798 0.00060 0.00074 0.00014 0.00088 2.04886 A1 2.13117 -0.00042 0.00051 -0.00085 -0.00041 2.13076 A2 2.12026 0.00071 -0.00076 0.00254 0.00173 2.12199 A3 2.03145 -0.00026 0.00011 -0.00116 -0.00111 2.03033 A4 2.16094 0.00280 -0.00212 0.00944 0.00728 2.16822 A5 2.09521 -0.00122 0.00168 -0.00260 -0.00095 2.09425 A6 2.02633 -0.00158 0.00090 -0.00708 -0.00622 2.02012 A7 2.18379 -0.00035 0.00053 -0.00281 -0.00228 2.18150 A8 2.09524 -0.00155 0.00065 -0.00262 -0.00197 2.09327 A9 2.00377 0.00191 -0.00126 0.00544 0.00418 2.00795 A10 2.13088 -0.00064 0.00039 -0.00224 -0.00187 2.12900 A11 2.11725 0.00129 -0.00130 0.00432 0.00299 2.12025 A12 2.03481 -0.00062 0.00101 -0.00195 -0.00096 2.03385 A13 1.91418 0.00510 -0.00272 0.01077 0.00805 1.92224 A14 1.94563 -0.00301 0.00155 -0.00671 -0.00518 1.94044 A15 1.92244 -0.00115 -0.00058 -0.00204 -0.00264 1.91980 A16 1.88316 0.00004 0.00042 0.00228 0.00270 1.88586 A17 1.90889 -0.00158 0.00035 -0.00071 -0.00036 1.90853 A18 1.88874 0.00055 0.00105 -0.00364 -0.00260 1.88614 A19 1.92704 0.00396 -0.00253 0.00601 0.00348 1.93052 A20 1.93393 -0.00180 0.00270 -0.00790 -0.00521 1.92872 A21 1.91299 0.00003 0.00177 0.00319 0.00496 1.91795 A22 1.89084 -0.00077 -0.00144 0.00181 0.00038 1.89122 A23 1.90723 -0.00150 -0.00014 -0.00071 -0.00086 1.90636 A24 1.89119 -0.00002 -0.00038 -0.00253 -0.00291 1.88828 D1 -3.09467 -0.00015 -0.00852 0.00156 -0.00697 -3.10165 D2 0.00488 -0.00006 0.00216 -0.00576 -0.00360 0.00128 D3 0.07460 -0.00139 0.00311 -0.02194 -0.01883 0.05577 D4 -3.10904 -0.00129 0.01379 -0.02925 -0.01546 -3.12449 D5 1.85039 -0.00004 0.03509 0.03594 0.07104 1.92142 D6 -2.34833 0.00144 0.03481 0.04158 0.07637 -2.27196 D7 -0.25141 -0.00060 0.03676 0.03126 0.06802 -0.18339 D8 -1.25068 -0.00014 0.02476 0.04292 0.06769 -1.18299 D9 0.83378 0.00134 0.02449 0.04855 0.07303 0.90681 D10 2.93071 -0.00070 0.02643 0.03823 0.06468 2.99538 D11 3.10979 0.00099 0.00014 -0.00169 -0.00155 3.10823 D12 -0.00709 -0.00045 -0.00374 -0.00807 -0.01181 -0.01891 D13 -0.00027 0.00043 0.00361 -0.00236 0.00125 0.00098 D14 -3.11715 -0.00101 -0.00027 -0.00873 -0.00901 -3.12616 D15 -2.15298 0.00010 0.09398 0.02991 0.12388 -2.02910 D16 2.03523 -0.00037 0.09567 0.02885 0.12453 2.15975 D17 -0.05110 0.00076 0.09335 0.03488 0.12823 0.07713 D18 0.95854 0.00058 0.09069 0.03043 0.12111 1.07965 D19 -1.13643 0.00011 0.09239 0.02936 0.12175 -1.01468 D20 3.06042 0.00124 0.09006 0.03539 0.12546 -3.09731 D21 3.11323 0.00020 0.01098 0.01459 0.02558 3.13881 D22 -1.04925 -0.00006 0.01182 0.00972 0.02154 -1.02771 D23 1.00790 -0.00136 0.01046 0.00733 0.01779 1.02570 D24 0.99084 0.00079 0.01046 0.01491 0.02536 1.01620 D25 3.11154 0.00053 0.01130 0.01003 0.02133 3.13287 D26 -1.11449 -0.00078 0.00995 0.00764 0.01758 -1.09691 D27 -1.05994 0.00097 0.00878 0.01836 0.02714 -1.03280 D28 1.06076 0.00071 0.00962 0.01348 0.02311 1.08387 D29 3.11791 -0.00059 0.00826 0.01109 0.01936 3.13727 Item Value Threshold Converged? Maximum Force 0.006672 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.326713 0.001800 NO RMS Displacement 0.079955 0.001200 NO Predicted change in Energy=-3.661113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.963691 -1.252825 -3.506650 2 6 0 -5.191635 -1.712340 -2.543429 3 1 0 -7.020312 -1.118870 -3.375309 4 6 0 -1.483273 -0.979589 -1.861017 5 6 0 -0.689288 -1.321507 -0.869157 6 6 0 -3.695155 -1.872975 -2.658411 7 6 0 -2.972574 -0.826739 -1.757688 8 1 0 -3.381722 -2.862262 -2.342294 9 1 0 -3.385578 -1.735252 -3.688113 10 1 0 -3.276158 0.166447 -2.075920 11 1 0 -3.286928 -0.963419 -0.729089 12 1 0 -5.568241 -1.004549 -4.475232 13 1 0 -5.617024 -1.967565 -1.588810 14 1 0 -1.075392 -0.817101 -2.844440 15 1 0 0.368119 -1.446123 -1.004468 16 1 0 -1.071437 -1.503344 0.118262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317202 0.000000 3 H 1.073146 2.094826 0.000000 4 C 4.780890 3.841166 5.742063 0.000000 5 C 5.897492 4.819446 6.812028 1.315715 0.000000 6 C 2.500071 1.509463 3.484149 2.515233 3.541296 7 C 3.491017 2.515136 4.368779 1.500686 2.499535 8 H 3.257695 2.153732 4.164838 2.716651 3.434131 9 H 2.629131 2.138380 3.699874 2.743732 3.922712 10 H 3.359189 2.723500 4.166430 2.138695 3.219034 11 H 3.868289 2.735071 4.578734 2.129482 2.625944 12 H 1.075255 2.091570 1.825215 4.849918 6.075230 13 H 2.075847 1.075822 2.425094 4.258884 5.021740 14 H 4.952156 4.223212 5.976200 1.076982 2.074908 15 H 6.811028 5.774957 7.766396 2.092602 1.073288 16 H 6.094005 4.909613 6.909557 2.088415 1.074290 6 7 8 9 10 6 C 0.000000 7 C 1.558215 0.000000 8 H 1.084832 2.156971 0.000000 9 H 1.084016 2.173134 1.755390 0.000000 10 H 2.161965 1.086210 3.042232 2.495515 0.000000 11 H 2.171686 1.084211 2.493395 3.059620 1.758029 12 H 2.750174 3.762201 3.575107 2.432592 3.518746 13 H 2.201494 2.884982 2.522855 3.072522 3.204830 14 H 2.830660 2.186418 3.123139 2.625213 2.530091 15 H 4.407712 3.480116 4.225700 4.623395 4.126638 16 H 3.838025 2.755232 3.638463 4.460663 3.530359 11 12 13 14 15 11 H 0.000000 12 H 4.386304 0.000000 13 H 2.678951 3.043223 0.000000 14 H 3.063823 4.783337 4.850423 0.000000 15 H 3.697054 6.890687 6.036166 2.421754 0.000000 16 H 2.432678 6.447498 4.877700 3.041143 1.826505 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 -2.924693 0.220396 0.187925 2 6 0 -1.863808 -0.460449 -0.194168 3 1 0 -3.837766 -0.262734 0.478658 4 6 0 1.850420 0.453427 0.157818 5 6 0 2.948878 -0.220503 -0.107355 6 6 0 -0.541395 0.165658 -0.565234 7 6 0 0.529651 -0.161108 0.518334 8 1 0 -0.182571 -0.211407 -1.517036 9 1 0 -0.650906 1.240849 -0.649275 10 1 0 0.179263 0.222346 1.472296 11 1 0 0.634395 -1.236857 0.603822 12 1 0 -2.925555 1.295397 0.211250 13 1 0 -1.896284 -1.535399 -0.222806 14 1 0 1.850642 1.528469 0.093204 15 1 0 3.861622 0.268469 -0.389758 16 1 0 2.972842 -1.293662 -0.064280 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5995022 1.3801400 1.3646919 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 213.5792811998 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999362 0.035726 0.000387 0.000095 Ang= 4.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722380. 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) = -231.692269400 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000473772 -0.001728219 0.000328218 2 6 -0.000071205 -0.000589085 -0.002793988 3 1 -0.000134898 -0.000230775 0.000142159 4 6 0.003775221 0.000449495 -0.001501374 5 6 -0.000219186 -0.001234317 -0.000321877 6 6 -0.000866131 0.003584490 0.002965132 7 6 -0.002384949 -0.002275652 -0.001200846 8 1 -0.001421912 -0.000468013 -0.000300759 9 1 0.000297283 -0.000167810 -0.000253244 10 1 0.000176064 -0.000694750 0.000391516 11 1 -0.000848716 0.000815189 0.000170128 12 1 -0.000240808 0.000821606 0.000555086 13 1 -0.000294770 0.000332310 0.000570766 14 1 0.001182709 0.000515928 0.000364350 15 1 0.000025828 0.000518713 0.000232843 16 1 0.000551701 0.000350890 0.000651891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775221 RMS 0.001239818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005254290 RMS 0.001065254 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.74D-04 DEPred=-3.66D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 2.7038D+00 1.0726D+00 Trust test= 1.29D+00 RLast= 3.58D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00222 0.00317 0.01684 0.02289 Eigenvalues --- 0.02700 0.03225 0.03557 0.04252 0.04684 Eigenvalues --- 0.05101 0.05405 0.05844 0.08507 0.09921 Eigenvalues --- 0.12411 0.13234 0.15349 0.15951 0.15990 Eigenvalues --- 0.16003 0.16053 0.16615 0.20672 0.21700 Eigenvalues --- 0.22525 0.24250 0.30022 0.30796 0.35748 Eigenvalues --- 0.37122 0.37205 0.37227 0.37231 0.37256 Eigenvalues --- 0.37316 0.37321 0.37417 0.37538 0.41619 Eigenvalues --- 0.53771 0.57204 RFO step: Lambda=-2.62017790D-04 EMin= 1.43081202D-03 Quartic linear search produced a step of 0.77833. Iteration 1 RMS(Cart)= 0.05544049 RMS(Int)= 0.00119708 Iteration 2 RMS(Cart)= 0.00192023 RMS(Int)= 0.00004392 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00004390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48915 -0.00120 0.00036 -0.00261 -0.00225 2.48690 R2 2.02795 0.00012 0.00027 0.00017 0.00044 2.02839 R3 2.03194 -0.00040 -0.00052 -0.00062 -0.00114 2.03080 R4 2.85247 0.00003 0.00043 -0.00215 -0.00171 2.85076 R5 2.03301 0.00054 0.00029 0.00170 0.00199 2.03500 R6 2.48634 0.00074 -0.00034 0.00159 0.00126 2.48760 R7 2.83589 0.00525 0.00198 0.01180 0.01379 2.84967 R8 2.03520 0.00019 0.00032 -0.00009 0.00023 2.03544 R9 2.02822 -0.00006 -0.00017 0.00017 0.00000 2.02822 R10 2.03011 0.00034 0.00025 0.00055 0.00080 2.03091 R11 2.94460 -0.00070 -0.00129 -0.00764 -0.00893 2.93567 R12 2.05003 -0.00007 0.00046 0.00065 0.00111 2.05114 R13 2.04849 0.00030 0.00022 0.00103 0.00125 2.04975 R14 2.05264 -0.00080 -0.00010 -0.00115 -0.00126 2.05138 R15 2.04886 0.00030 0.00068 0.00102 0.00171 2.05057 A1 2.13076 -0.00045 -0.00032 -0.00267 -0.00300 2.12776 A2 2.12199 0.00051 0.00135 0.00198 0.00331 2.12530 A3 2.03033 -0.00005 -0.00087 0.00054 -0.00034 2.02999 A4 2.16822 0.00159 0.00567 0.00407 0.00964 2.17786 A5 2.09425 -0.00096 -0.00074 -0.00332 -0.00416 2.09009 A6 2.02012 -0.00062 -0.00484 -0.00001 -0.00494 2.01517 A7 2.18150 -0.00014 -0.00178 -0.00165 -0.00345 2.17806 A8 2.09327 -0.00106 -0.00153 -0.00393 -0.00548 2.08779 A9 2.00795 0.00121 0.00325 0.00596 0.00919 2.01714 A10 2.12900 -0.00029 -0.00146 -0.00109 -0.00261 2.12639 A11 2.12025 0.00081 0.00233 0.00323 0.00550 2.12574 A12 2.03385 -0.00051 -0.00075 -0.00200 -0.00281 2.03104 A13 1.92224 0.00371 0.00627 0.01154 0.01778 1.94002 A14 1.94044 -0.00230 -0.00403 -0.01422 -0.01832 1.92212 A15 1.91980 -0.00070 -0.00205 0.00161 -0.00058 1.91923 A16 1.88586 -0.00005 0.00210 0.00234 0.00455 1.89041 A17 1.90853 -0.00113 -0.00028 0.00139 0.00106 1.90959 A18 1.88614 0.00041 -0.00203 -0.00275 -0.00485 1.88129 A19 1.93052 0.00260 0.00271 0.00918 0.01185 1.94237 A20 1.92872 -0.00098 -0.00405 -0.00190 -0.00595 1.92277 A21 1.91795 -0.00019 0.00386 -0.00102 0.00278 1.92073 A22 1.89122 -0.00068 0.00030 -0.00212 -0.00180 1.88942 A23 1.90636 -0.00079 -0.00067 0.00186 0.00112 1.90748 A24 1.88828 -0.00002 -0.00226 -0.00631 -0.00858 1.87971 D1 -3.10165 -0.00026 -0.00543 -0.02730 -0.03273 -3.13437 D2 0.00128 -0.00007 -0.00280 -0.00318 -0.00597 -0.00469 D3 0.05577 -0.00087 -0.01466 -0.01557 -0.03023 0.02554 D4 -3.12449 -0.00068 -0.01203 0.00855 -0.00348 -3.12797 D5 1.92142 0.00005 0.05529 0.04394 0.09930 2.02072 D6 -2.27196 0.00095 0.05944 0.04529 0.10464 -2.16732 D7 -0.18339 -0.00047 0.05294 0.03381 0.08679 -0.09660 D8 -1.18299 -0.00012 0.05269 0.02082 0.07357 -1.10942 D9 0.90681 0.00077 0.05684 0.02217 0.07892 0.98573 D10 2.99538 -0.00064 0.05034 0.01069 0.06106 3.05645 D11 3.10823 0.00069 -0.00121 0.01788 0.01665 3.12488 D12 -0.01891 -0.00028 -0.00919 0.00621 -0.00300 -0.02191 D13 0.00098 0.00027 0.00097 0.00365 0.00464 0.00562 D14 -3.12616 -0.00070 -0.00701 -0.00802 -0.01501 -3.14118 D15 -2.02910 -0.00019 0.09642 -0.06737 0.02900 -2.00010 D16 2.15975 -0.00038 0.09692 -0.06945 0.02746 2.18722 D17 0.07713 0.00038 0.09981 -0.05981 0.04000 0.11713 D18 1.07965 0.00018 0.09426 -0.05392 0.04033 1.11998 D19 -1.01468 -0.00002 0.09476 -0.05600 0.03879 -0.97589 D20 -3.09731 0.00074 0.09765 -0.04636 0.05133 -3.04598 D21 3.13881 -0.00013 0.01991 -0.00597 0.01395 -3.13042 D22 -1.02771 -0.00017 0.01677 -0.00401 0.01277 -1.01494 D23 1.02570 -0.00103 0.01385 -0.01173 0.00212 1.02782 D24 1.01620 0.00046 0.01974 0.00298 0.02270 1.03890 D25 3.13287 0.00042 0.01660 0.00494 0.02151 -3.12881 D26 -1.09691 -0.00044 0.01368 -0.00278 0.01086 -1.08605 D27 -1.03280 0.00062 0.02112 0.00417 0.02533 -1.00747 D28 1.08387 0.00058 0.01798 0.00613 0.02414 1.10801 D29 3.13727 -0.00028 0.01507 -0.00159 0.01349 -3.13242 Item Value Threshold Converged? Maximum Force 0.005254 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.188167 0.001800 NO RMS Displacement 0.055246 0.001200 NO Predicted change in Energy=-2.486156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.983991 -1.298296 -3.534040 2 6 0 -5.199253 -1.669502 -2.544962 3 1 0 -7.044167 -1.188879 -3.406773 4 6 0 -1.466286 -0.967986 -1.853542 5 6 0 -0.674979 -1.359211 -0.877001 6 6 0 -3.703385 -1.834828 -2.648814 7 6 0 -2.962275 -0.815712 -1.740246 8 1 0 -3.416116 -2.835962 -2.343302 9 1 0 -3.386206 -1.698297 -3.677057 10 1 0 -3.260225 0.184778 -2.037991 11 1 0 -3.274029 -0.960186 -0.710970 12 1 0 -5.599893 -1.103962 -4.518712 13 1 0 -5.620655 -1.867991 -1.574043 14 1 0 -1.048954 -0.751440 -2.822613 15 1 0 0.384083 -1.465778 -1.014755 16 1 0 -1.053959 -1.584762 0.103054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316010 0.000000 3 H 1.073378 2.092229 0.000000 4 C 4.831443 3.860729 5.794314 0.000000 5 C 5.937101 4.831917 6.855312 1.316379 0.000000 6 C 2.504528 1.508555 3.486054 2.527545 3.540730 7 C 3.547020 2.525984 4.424749 1.507981 2.504457 8 H 3.221220 2.140297 4.123906 2.744273 3.441607 9 H 2.632288 2.137663 3.703138 2.746754 3.912294 10 H 3.443338 2.730422 4.251907 2.140351 3.227273 11 H 3.927841 2.751935 4.640430 2.138566 2.634738 12 H 1.074651 2.091897 1.824704 4.920196 6.130415 13 H 2.073198 1.076876 2.417949 4.259919 5.020402 14 H 5.015952 4.259684 6.039468 1.077106 2.072353 15 H 6.850344 5.792812 7.808797 2.091704 1.073288 16 H 6.133167 4.919617 6.954006 2.092533 1.074713 6 7 8 9 10 6 C 0.000000 7 C 1.553492 0.000000 8 H 1.085417 2.156631 0.000000 9 H 1.084678 2.170233 1.753305 0.000000 10 H 2.155993 1.085544 3.040129 2.499677 0.000000 11 H 2.169006 1.085114 2.490629 3.058606 1.752746 12 H 2.761780 3.841873 3.535692 2.441726 3.645391 13 H 2.198217 2.863896 2.527591 3.073146 3.162395 14 H 2.872271 2.199192 3.190365 2.662586 2.526233 15 H 4.417436 3.485260 4.252523 4.621364 4.129446 16 H 3.828155 2.762402 3.623527 4.443143 3.547246 11 12 13 14 15 11 H 0.000000 12 H 4.464215 0.000000 13 H 2.660011 3.042243 0.000000 14 H 3.074666 4.869504 4.868887 0.000000 15 H 3.705360 6.943817 6.044126 2.415000 0.000000 16 H 2.445699 6.500570 4.873150 3.042036 1.825273 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 -2.957269 0.220626 0.144455 2 6 0 -1.869245 -0.450827 -0.167374 3 1 0 -3.876199 -0.273456 0.396627 4 6 0 1.868540 0.451161 0.179902 5 6 0 2.956652 -0.210076 -0.154213 6 6 0 -0.543672 0.175509 -0.522757 7 6 0 0.545858 -0.186177 0.523877 8 1 0 -0.212930 -0.176348 -1.494836 9 1 0 -0.646574 1.253878 -0.578056 10 1 0 0.208300 0.154491 1.497738 11 1 0 0.653732 -1.264893 0.570884 12 1 0 -2.978613 1.295065 0.144389 13 1 0 -1.887777 -1.527543 -0.168985 14 1 0 1.885001 1.527954 0.199999 15 1 0 3.870614 0.293636 -0.405002 16 1 0 2.979258 -1.284078 -0.186088 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9448569 1.3640609 1.3465696 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 213.1238783316 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 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013375 -0.000532 -0.000184 Ang= -1.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722236. 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) = -231.692517426 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000257010 -0.000990626 -0.000381787 2 6 -0.000056778 -0.000869840 -0.000114352 3 1 0.000064917 0.000348252 0.000139351 4 6 0.000627654 -0.000183712 0.000223848 5 6 -0.000248823 0.000294545 -0.000160967 6 6 0.000098607 0.000843333 0.000351206 7 6 -0.000611108 -0.000353732 -0.000135092 8 1 -0.000161873 -0.000122712 -0.000043031 9 1 0.000047552 -0.000093798 -0.000031092 10 1 0.000360542 0.000087594 -0.000022469 11 1 0.000241816 0.000120676 -0.000161286 12 1 0.000021342 0.000588310 0.000116162 13 1 -0.000114195 0.000346123 0.000078479 14 1 -0.000167505 0.000120751 0.000099474 15 1 0.000053872 -0.000094350 0.000074412 16 1 0.000100989 -0.000040815 -0.000032857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990626 RMS 0.000322707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776735 RMS 0.000202949 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 Update second derivatives using D2CorX and points 16 17 18 DE= -2.48D-04 DEPred=-2.49D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.7038D+00 7.3288D-01 Trust test= 9.98D-01 RLast= 2.44D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00223 0.00321 0.01703 0.02272 Eigenvalues --- 0.02667 0.03448 0.03542 0.04184 0.04575 Eigenvalues --- 0.04935 0.05342 0.05815 0.08485 0.09962 Eigenvalues --- 0.12399 0.13274 0.15400 0.15840 0.16000 Eigenvalues --- 0.16012 0.16042 0.16802 0.20415 0.21731 Eigenvalues --- 0.22306 0.23533 0.29968 0.30425 0.35784 Eigenvalues --- 0.37121 0.37171 0.37226 0.37231 0.37257 Eigenvalues --- 0.37294 0.37319 0.37436 0.37545 0.40875 Eigenvalues --- 0.53817 0.57273 RFO step: Lambda=-4.72379486D-05 EMin= 1.51238162D-03 Quartic linear search produced a step of 0.01308. Iteration 1 RMS(Cart)= 0.01463431 RMS(Int)= 0.00011599 Iteration 2 RMS(Cart)= 0.00017651 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48690 0.00018 -0.00003 0.00042 0.00039 2.48729 R2 2.02839 -0.00001 0.00001 -0.00003 -0.00002 2.02837 R3 2.03080 0.00001 -0.00001 0.00004 0.00003 2.03082 R4 2.85076 0.00026 -0.00002 0.00055 0.00052 2.85128 R5 2.03500 0.00005 0.00003 0.00015 0.00017 2.03518 R6 2.48760 -0.00019 0.00002 -0.00032 -0.00031 2.48729 R7 2.84967 0.00034 0.00018 0.00069 0.00087 2.85054 R8 2.03544 -0.00013 0.00000 -0.00038 -0.00038 2.03506 R9 2.02822 0.00005 0.00000 0.00024 0.00024 2.02846 R10 2.03091 -0.00006 0.00001 -0.00019 -0.00018 2.03073 R11 2.93567 0.00007 -0.00012 0.00023 0.00011 2.93579 R12 2.05114 0.00006 0.00001 0.00015 0.00016 2.05131 R13 2.04975 0.00003 0.00002 0.00012 0.00014 2.04988 R14 2.05138 -0.00001 -0.00002 -0.00005 -0.00006 2.05132 R15 2.05057 -0.00024 0.00002 -0.00077 -0.00075 2.04982 A1 2.12776 -0.00011 -0.00004 -0.00078 -0.00090 2.12686 A2 2.12530 0.00013 0.00004 0.00110 0.00107 2.12637 A3 2.02999 -0.00001 0.00000 0.00003 -0.00005 2.02994 A4 2.17786 0.00015 0.00013 0.00078 0.00090 2.17876 A5 2.09009 -0.00023 -0.00005 -0.00157 -0.00164 2.08845 A6 2.01517 0.00008 -0.00006 0.00071 0.00063 2.01580 A7 2.17806 0.00010 -0.00005 0.00035 0.00030 2.17836 A8 2.08779 0.00010 -0.00007 0.00096 0.00089 2.08869 A9 2.01714 -0.00020 0.00012 -0.00127 -0.00115 2.01599 A10 2.12639 0.00008 -0.00003 0.00057 0.00053 2.12693 A11 2.12574 0.00006 0.00007 0.00053 0.00060 2.12634 A12 2.03104 -0.00013 -0.00004 -0.00108 -0.00112 2.02992 A13 1.94002 0.00078 0.00023 0.00351 0.00374 1.94376 A14 1.92212 -0.00044 -0.00024 -0.00276 -0.00301 1.91912 A15 1.91923 -0.00013 -0.00001 0.00035 0.00034 1.91956 A16 1.89041 -0.00004 0.00006 0.00019 0.00026 1.89066 A17 1.90959 -0.00025 0.00001 -0.00016 -0.00015 1.90945 A18 1.88129 0.00006 -0.00006 -0.00128 -0.00134 1.87995 A19 1.94237 0.00030 0.00015 0.00026 0.00041 1.94278 A20 1.92277 -0.00032 -0.00008 -0.00312 -0.00320 1.91957 A21 1.92073 -0.00021 0.00004 -0.00147 -0.00144 1.91929 A22 1.88942 0.00012 -0.00002 0.00183 0.00181 1.89123 A23 1.90748 0.00005 0.00001 0.00162 0.00164 1.90911 A24 1.87971 0.00005 -0.00011 0.00099 0.00087 1.88057 D1 -3.13437 0.00043 -0.00043 0.01298 0.01255 -3.12182 D2 -0.00469 0.00022 -0.00008 0.00384 0.00377 -0.00093 D3 0.02554 -0.00041 -0.00040 -0.01109 -0.01149 0.01405 D4 -3.12797 -0.00062 -0.00005 -0.02023 -0.02027 3.13494 D5 2.02072 -0.00016 0.00130 -0.02646 -0.02516 1.99555 D6 -2.16732 0.00000 0.00137 -0.02577 -0.02441 -2.19173 D7 -0.09660 -0.00027 0.00114 -0.02882 -0.02769 -0.12429 D8 -1.10942 0.00005 0.00096 -0.01766 -0.01669 -1.12611 D9 0.98573 0.00021 0.00103 -0.01697 -0.01594 0.96979 D10 3.05645 -0.00006 0.00080 -0.02002 -0.01922 3.03723 D11 3.12488 -0.00002 0.00022 -0.00099 -0.00077 3.12412 D12 -0.02191 0.00006 -0.00004 0.00228 0.00224 -0.01967 D13 0.00562 -0.00009 0.00006 -0.00336 -0.00330 0.00232 D14 -3.14118 0.00000 -0.00020 -0.00009 -0.00029 -3.14147 D15 -2.00010 -0.00002 0.00038 0.01868 0.01906 -1.98103 D16 2.18722 -0.00015 0.00036 0.01829 0.01865 2.20586 D17 0.11713 0.00011 0.00052 0.01990 0.02043 0.13756 D18 1.11998 0.00005 0.00053 0.02100 0.02153 1.14150 D19 -0.97589 -0.00009 0.00051 0.02060 0.02111 -0.95478 D20 -3.04598 0.00017 0.00067 0.02222 0.02289 -3.02309 D21 -3.13042 -0.00009 0.00018 -0.01076 -0.01058 -3.14100 D22 -1.01494 -0.00022 0.00017 -0.01327 -0.01310 -1.02804 D23 1.02782 -0.00006 0.00003 -0.01017 -0.01015 1.01767 D24 1.03890 0.00000 0.00030 -0.00964 -0.00934 1.02955 D25 -3.12881 -0.00013 0.00028 -0.01215 -0.01187 -3.14067 D26 -1.08605 0.00003 0.00014 -0.00905 -0.00891 -1.09496 D27 -1.00747 0.00009 0.00033 -0.00814 -0.00780 -1.01528 D28 1.10801 -0.00004 0.00032 -0.01064 -0.01033 1.09768 D29 -3.13242 0.00012 0.00018 -0.00755 -0.00737 -3.13979 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.050940 0.001800 NO RMS Displacement 0.014677 0.001200 NO Predicted change in Energy=-2.385211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.984165 -1.300231 -3.528506 2 6 0 -5.198392 -1.683294 -2.544509 3 1 0 -7.043562 -1.188535 -3.396901 4 6 0 -1.465266 -0.964140 -1.854711 5 6 0 -0.680915 -1.362777 -0.875779 6 6 0 -3.701119 -1.838486 -2.647761 7 6 0 -2.961981 -0.808419 -1.749897 8 1 0 -3.409511 -2.835931 -2.334093 9 1 0 -3.385350 -1.710864 -3.677657 10 1 0 -3.253946 0.189258 -2.062519 11 1 0 -3.276596 -0.937515 -0.719867 12 1 0 -5.599618 -1.077005 -4.506872 13 1 0 -5.620427 -1.892175 -1.575945 14 1 0 -1.042225 -0.740881 -2.819551 15 1 0 0.378758 -1.472183 -1.007476 16 1 0 -1.065972 -1.594836 0.100277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316217 0.000000 3 H 1.073368 2.091892 0.000000 4 C 4.830631 3.863837 5.791899 0.000000 5 C 5.930037 4.826489 6.846145 1.316217 0.000000 6 C 2.505540 1.508832 3.486485 2.528329 3.533816 7 C 3.541034 2.529496 4.417739 1.508440 2.504927 8 H 3.227049 2.138444 4.129141 2.741076 3.426675 9 H 2.635281 2.138201 3.705964 2.750900 3.909687 10 H 3.438283 2.742195 4.247361 2.138432 3.230736 11 H 3.918029 2.752964 4.628127 2.137638 2.634903 12 H 1.074665 2.092709 1.824678 4.913203 6.120469 13 H 2.072486 1.076969 2.415844 4.266653 5.016899 14 H 5.023770 4.270540 6.045641 1.076905 2.072571 15 H 6.846309 5.788924 7.802605 2.091970 1.073415 16 H 6.119108 4.907099 6.937357 2.092651 1.074618 6 7 8 9 10 6 C 0.000000 7 C 1.553551 0.000000 8 H 1.085504 2.156936 0.000000 9 H 1.084750 2.170231 1.752576 0.000000 10 H 2.157364 1.085512 3.041336 2.497279 0.000000 11 H 2.169964 1.084717 2.495472 3.059153 1.752953 12 H 2.764135 3.824941 3.551247 2.447929 3.616692 13 H 2.198958 2.876130 2.520638 3.073375 3.188942 14 H 2.881660 2.198678 3.198272 2.677208 2.515943 15 H 4.412494 3.486016 4.239187 4.621184 4.131591 16 H 3.815111 2.763412 3.599812 4.434609 3.556390 11 12 13 14 15 11 H 0.000000 12 H 4.444918 0.000000 13 H 2.671665 3.042246 0.000000 14 H 3.072418 4.871330 4.881800 0.000000 15 H 3.705428 6.938509 6.040677 2.416115 0.000000 16 H 2.447767 6.484436 4.862221 3.042235 1.824665 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 -2.954714 0.223508 0.138372 2 6 0 -1.869235 -0.457723 -0.161772 3 1 0 -3.871466 -0.263124 0.411999 4 6 0 1.870145 0.457885 0.166761 5 6 0 2.951512 -0.222693 -0.149284 6 6 0 -0.541174 0.155902 -0.530946 7 6 0 0.543234 -0.156829 0.536660 8 1 0 -0.204032 -0.236802 -1.485115 9 1 0 -0.645418 1.230641 -0.634638 10 1 0 0.206184 0.234849 1.491291 11 1 0 0.648513 -1.231584 0.638786 12 1 0 -2.970542 1.298007 0.127999 13 1 0 -1.890927 -1.534120 -0.134201 14 1 0 1.894979 1.534425 0.153741 15 1 0 3.868604 0.264624 -0.420733 16 1 0 2.965501 -1.297219 -0.147869 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8250982 1.3657621 1.3489834 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 213.1240629916 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: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.018422 0.000091 0.000325 Ang= 2.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722264. 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) = -231.692529606 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000180591 0.000663670 0.000232761 2 6 -0.000092146 0.000098330 0.000041109 3 1 -0.000036006 -0.000204802 -0.000060159 4 6 0.000299094 -0.000007401 -0.000001906 5 6 -0.000003652 -0.000035893 -0.000113772 6 6 0.000076252 0.000113032 -0.000006416 7 6 -0.000297703 -0.000177885 -0.000049593 8 1 0.000066912 0.000012194 -0.000000850 9 1 0.000003214 0.000021739 0.000003872 10 1 -0.000059990 -0.000037743 0.000045989 11 1 -0.000067581 0.000008006 0.000008143 12 1 -0.000033256 -0.000341757 -0.000086089 13 1 -0.000007812 -0.000128759 -0.000049611 14 1 0.000019176 -0.000061990 -0.000020620 15 1 -0.000025041 0.000029590 0.000013565 16 1 -0.000022052 0.000049669 0.000043578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663670 RMS 0.000145175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338954 RMS 0.000087551 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 16 17 18 19 DE= -1.22D-05 DEPred=-2.39D-05 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 2.7038D+00 2.5390D-01 Trust test= 5.11D-01 RLast= 8.46D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00173 0.00241 0.00318 0.01702 0.02253 Eigenvalues --- 0.02690 0.03540 0.04120 0.04178 0.04739 Eigenvalues --- 0.05030 0.05324 0.05801 0.08423 0.09902 Eigenvalues --- 0.12382 0.13294 0.15400 0.15765 0.16001 Eigenvalues --- 0.16011 0.16034 0.16801 0.20118 0.21714 Eigenvalues --- 0.22073 0.23204 0.30115 0.30644 0.35775 Eigenvalues --- 0.37097 0.37124 0.37229 0.37231 0.37259 Eigenvalues --- 0.37276 0.37320 0.37430 0.37546 0.40137 Eigenvalues --- 0.53837 0.57321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.87601779D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67363 0.32637 Iteration 1 RMS(Cart)= 0.00844622 RMS(Int)= 0.00003118 Iteration 2 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48729 -0.00010 -0.00013 0.00007 -0.00006 2.48723 R2 2.02837 0.00001 0.00001 0.00001 0.00002 2.02839 R3 2.03082 0.00000 -0.00001 0.00000 -0.00001 2.03081 R4 2.85128 0.00000 -0.00017 0.00036 0.00019 2.85147 R5 2.03518 -0.00002 -0.00006 0.00002 -0.00004 2.03514 R6 2.48729 -0.00009 0.00010 -0.00028 -0.00018 2.48711 R7 2.85054 0.00027 -0.00028 0.00101 0.00073 2.85127 R8 2.03506 0.00001 0.00012 -0.00010 0.00003 2.03508 R9 2.02846 -0.00003 -0.00008 0.00000 -0.00008 2.02838 R10 2.03073 0.00004 0.00006 0.00001 0.00007 2.03080 R11 2.93579 -0.00027 -0.00004 -0.00089 -0.00092 2.93486 R12 2.05131 0.00001 -0.00005 0.00014 0.00009 2.05139 R13 2.04988 0.00000 -0.00004 0.00003 -0.00001 2.04987 R14 2.05132 -0.00003 0.00002 0.00000 0.00002 2.05133 R15 2.04982 0.00003 0.00025 -0.00018 0.00007 2.04989 A1 2.12686 0.00002 0.00029 -0.00021 0.00010 2.12696 A2 2.12637 -0.00002 -0.00035 0.00025 -0.00008 2.12629 A3 2.02994 0.00001 0.00002 -0.00004 -0.00001 2.02993 A4 2.17876 -0.00009 -0.00029 0.00004 -0.00025 2.17851 A5 2.08845 0.00005 0.00054 -0.00027 0.00027 2.08872 A6 2.01580 0.00004 -0.00021 0.00020 0.00000 2.01580 A7 2.17836 -0.00005 -0.00010 -0.00008 -0.00018 2.17818 A8 2.08869 0.00000 -0.00029 0.00019 -0.00010 2.08858 A9 2.01599 0.00005 0.00038 -0.00008 0.00029 2.01628 A10 2.12693 0.00001 -0.00017 0.00017 -0.00001 2.12692 A11 2.12634 -0.00003 -0.00020 0.00013 -0.00007 2.12627 A12 2.02992 0.00001 0.00037 -0.00029 0.00007 2.02999 A13 1.94376 -0.00013 -0.00122 0.00103 -0.00019 1.94358 A14 1.91912 0.00009 0.00098 -0.00082 0.00016 1.91927 A15 1.91956 0.00003 -0.00011 -0.00002 -0.00012 1.91944 A16 1.89066 -0.00002 -0.00008 0.00031 0.00022 1.89089 A17 1.90945 0.00004 0.00005 -0.00009 -0.00004 1.90940 A18 1.87995 -0.00001 0.00044 -0.00046 -0.00002 1.87993 A19 1.94278 -0.00002 -0.00014 0.00073 0.00059 1.94337 A20 1.91957 0.00005 0.00104 -0.00113 -0.00009 1.91948 A21 1.91929 0.00004 0.00047 -0.00023 0.00024 1.91953 A22 1.89123 -0.00005 -0.00059 0.00024 -0.00035 1.89088 A23 1.90911 0.00001 -0.00053 0.00066 0.00013 1.90924 A24 1.88057 -0.00003 -0.00028 -0.00028 -0.00056 1.88002 D1 -3.12182 -0.00022 -0.00410 0.00005 -0.00405 -3.12587 D2 -0.00093 -0.00015 -0.00123 -0.00151 -0.00274 -0.00367 D3 0.01405 0.00027 0.00375 0.00161 0.00536 0.01941 D4 3.13494 0.00034 0.00662 0.00005 0.00666 -3.14158 D5 1.99555 0.00005 0.00821 -0.00062 0.00759 2.00315 D6 -2.19173 0.00001 0.00797 -0.00011 0.00786 -2.18387 D7 -0.12429 0.00007 0.00904 -0.00118 0.00786 -0.11644 D8 -1.12611 -0.00001 0.00545 0.00089 0.00634 -1.11978 D9 0.96979 -0.00005 0.00520 0.00140 0.00660 0.97639 D10 3.03723 0.00000 0.00627 0.00033 0.00660 3.04383 D11 3.12412 0.00002 0.00025 0.00123 0.00148 3.12560 D12 -0.01967 -0.00005 -0.00073 0.00045 -0.00028 -0.01995 D13 0.00232 0.00003 0.00108 -0.00031 0.00077 0.00308 D14 -3.14147 -0.00005 0.00009 -0.00109 -0.00100 3.14072 D15 -1.98103 -0.00007 -0.00622 -0.01218 -0.01840 -1.99944 D16 2.20586 -0.00002 -0.00609 -0.01220 -0.01828 2.18758 D17 0.13756 -0.00004 -0.00667 -0.01102 -0.01769 0.11987 D18 1.14150 -0.00007 -0.00703 -0.01069 -0.01772 1.12379 D19 -0.95478 -0.00002 -0.00689 -0.01071 -0.01760 -0.97238 D20 -3.02309 -0.00004 -0.00747 -0.00953 -0.01700 -3.04010 D21 -3.14100 0.00002 0.00345 -0.00392 -0.00047 -3.14147 D22 -1.02804 0.00004 0.00428 -0.00472 -0.00044 -1.02849 D23 1.01767 -0.00002 0.00331 -0.00455 -0.00124 1.01643 D24 1.02955 0.00000 0.00305 -0.00374 -0.00069 1.02886 D25 -3.14067 0.00001 0.00387 -0.00454 -0.00067 -3.14134 D26 -1.09496 -0.00004 0.00291 -0.00437 -0.00146 -1.09642 D27 -1.01528 0.00000 0.00255 -0.00332 -0.00077 -1.01605 D28 1.09768 0.00002 0.00337 -0.00412 -0.00075 1.09693 D29 -3.13979 -0.00004 0.00241 -0.00395 -0.00155 -3.14134 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.032113 0.001800 NO RMS Displacement 0.008442 0.001200 NO Predicted change in Energy=-5.540153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986350 -1.297382 -3.528693 2 6 0 -5.199273 -1.680329 -2.545737 3 1 0 -7.045942 -1.188195 -3.396483 4 6 0 -1.464321 -0.970493 -1.854249 5 6 0 -0.677922 -1.357398 -0.872388 6 6 0 -3.702219 -1.836750 -2.651735 7 6 0 -2.961235 -0.813970 -1.747926 8 1 0 -3.411400 -2.836767 -2.345448 9 1 0 -3.387536 -1.702260 -3.681084 10 1 0 -3.252247 0.186008 -2.054044 11 1 0 -3.275835 -0.948765 -0.718584 12 1 0 -5.603821 -1.079923 -4.509139 13 1 0 -5.619754 -1.889338 -1.576546 14 1 0 -1.043114 -0.757834 -2.822298 15 1 0 0.381649 -1.466775 -1.004597 16 1 0 -1.060968 -1.577843 0.107185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 H 1.073377 2.091926 0.000000 4 C 4.833152 3.864180 5.794858 0.000000 5 C 5.936241 4.831873 6.852107 1.316120 0.000000 6 C 2.505440 1.508931 3.486511 2.528749 3.541500 7 C 3.543464 2.529010 4.420703 1.508826 2.505075 8 H 3.224924 2.138680 4.127027 2.741418 3.439526 9 H 2.634574 2.138196 3.705293 2.751647 3.917870 10 H 3.442434 2.741512 4.252376 2.138713 3.225766 11 H 3.919839 2.751961 4.630571 2.138174 2.634347 12 H 1.074659 2.092629 1.824676 4.918930 6.129228 13 H 2.072602 1.076950 2.416151 4.264859 5.020010 14 H 5.022518 4.266280 6.045565 1.076920 2.072436 15 H 6.852092 5.793739 7.808191 2.091844 1.073375 16 H 6.128430 4.916713 6.946037 2.092556 1.074655 6 7 8 9 10 6 C 0.000000 7 C 1.553063 0.000000 8 H 1.085550 2.156707 0.000000 9 H 1.084745 2.169767 1.752597 0.000000 10 H 2.156678 1.085520 3.040956 2.496221 0.000000 11 H 2.169653 1.084753 2.495920 3.058862 1.752632 12 H 2.763843 3.831225 3.546092 2.446405 3.627668 13 H 2.199031 2.872892 2.523025 3.073576 3.184361 14 H 2.874716 2.199231 3.187182 2.669414 2.522167 15 H 4.419041 3.486197 4.249939 4.628800 4.127740 16 H 3.828169 2.763323 3.622821 4.447401 3.547363 11 12 13 14 15 11 H 0.000000 12 H 4.450285 0.000000 13 H 2.667347 3.042287 0.000000 14 H 3.073615 4.873318 4.876252 0.000000 15 H 3.705041 6.946749 6.043387 2.415902 0.000000 16 H 2.446072 6.495836 4.869755 3.042137 1.824703 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 -2.956865 0.218912 0.145342 2 6 0 -1.870161 -0.454012 -0.168643 3 1 0 -3.873461 -0.274817 0.406534 4 6 0 1.870498 0.454120 0.169968 5 6 0 2.955942 -0.218850 -0.147984 6 6 0 -0.543728 0.169902 -0.526669 7 6 0 0.544326 -0.170017 0.528128 8 1 0 -0.209968 -0.197238 -1.492190 9 1 0 -0.648983 1.246929 -0.601547 10 1 0 0.210451 0.196890 1.493664 11 1 0 0.649639 -1.247067 0.602697 12 1 0 -2.976270 1.293380 0.151097 13 1 0 -1.889585 -1.530773 -0.163196 14 1 0 1.891229 1.530839 0.168187 15 1 0 3.872508 0.274833 -0.409359 16 1 0 2.974372 -1.293311 -0.156738 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044254 1.3637411 1.3465277 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 213.0891112534 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: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.010173 -0.000092 -0.000170 Ang= -1.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722208. 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) = -231.692535164 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 0.000031133 -0.000044271 0.000015775 2 6 0.000014527 0.000104117 0.000010581 3 1 0.000000642 0.000002961 0.000004439 4 6 0.000003128 -0.000039517 0.000010315 5 6 0.000047371 0.000036969 0.000044973 6 6 0.000016512 0.000008279 0.000005052 7 6 -0.000099523 -0.000031280 -0.000063844 8 1 0.000018018 -0.000001357 0.000011199 9 1 -0.000010116 -0.000000372 -0.000014082 10 1 -0.000012285 0.000021742 -0.000003516 11 1 0.000024517 0.000005037 0.000011086 12 1 0.000007486 0.000004667 0.000009877 13 1 -0.000006874 -0.000028824 -0.000016514 14 1 -0.000033602 -0.000006407 -0.000023059 15 1 0.000003962 -0.000001296 0.000007940 16 1 -0.000004894 -0.000030450 -0.000010223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104117 RMS 0.000030038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079118 RMS 0.000021331 Search for a local minimum. Step number 20 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 16 17 18 19 20 DE= -5.56D-06 DEPred=-5.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 2.7038D+00 1.4447D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00212 0.00317 0.01740 0.02258 Eigenvalues --- 0.02700 0.03532 0.04163 0.04291 0.04772 Eigenvalues --- 0.05007 0.05329 0.05820 0.08467 0.09910 Eigenvalues --- 0.12397 0.13292 0.15389 0.15807 0.15992 Eigenvalues --- 0.16009 0.16031 0.16809 0.20337 0.21818 Eigenvalues --- 0.22204 0.23214 0.29973 0.30550 0.35783 Eigenvalues --- 0.37076 0.37136 0.37229 0.37231 0.37254 Eigenvalues --- 0.37292 0.37320 0.37420 0.37547 0.40432 Eigenvalues --- 0.53959 0.57268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-7.23096868D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97347 0.01211 0.01441 Iteration 1 RMS(Cart)= 0.00166297 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00006 0.00000 -0.00010 -0.00010 2.48713 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R4 2.85147 -0.00004 -0.00001 -0.00011 -0.00013 2.85134 R5 2.03514 -0.00001 0.00000 -0.00002 -0.00002 2.03512 R6 2.48711 0.00006 0.00001 0.00009 0.00010 2.48720 R7 2.85127 0.00002 -0.00003 0.00016 0.00013 2.85140 R8 2.03508 0.00001 0.00000 0.00003 0.00004 2.03512 R9 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R10 2.03080 0.00000 0.00000 0.00001 0.00001 2.03081 R11 2.93486 -0.00008 0.00002 -0.00031 -0.00029 2.93457 R12 2.05139 0.00001 0.00000 0.00003 0.00002 2.05142 R13 2.04987 0.00001 0.00000 0.00003 0.00002 2.04990 R14 2.05133 0.00002 0.00000 0.00005 0.00005 2.05139 R15 2.04989 0.00000 0.00001 0.00004 0.00005 2.04994 A1 2.12696 0.00000 0.00001 0.00001 0.00002 2.12698 A2 2.12629 -0.00001 -0.00001 -0.00005 -0.00007 2.12623 A3 2.02993 0.00001 0.00000 0.00005 0.00005 2.02998 A4 2.17851 -0.00003 -0.00001 -0.00015 -0.00016 2.17835 A5 2.08872 0.00001 0.00002 0.00001 0.00003 2.08876 A6 2.01580 0.00002 -0.00001 0.00015 0.00014 2.01595 A7 2.17818 0.00003 0.00000 0.00014 0.00014 2.17832 A8 2.08858 0.00002 -0.00001 0.00012 0.00011 2.08869 A9 2.01628 -0.00005 0.00001 -0.00025 -0.00024 2.01603 A10 2.12692 0.00001 -0.00001 0.00006 0.00005 2.12697 A11 2.12627 -0.00001 -0.00001 -0.00003 -0.00003 2.12624 A12 2.02999 0.00000 0.00001 -0.00003 -0.00002 2.02997 A13 1.94358 -0.00005 -0.00005 -0.00018 -0.00023 1.94334 A14 1.91927 0.00003 0.00004 0.00018 0.00022 1.91950 A15 1.91944 0.00000 0.00000 -0.00008 -0.00008 1.91935 A16 1.89089 0.00000 -0.00001 -0.00002 -0.00003 1.89086 A17 1.90940 0.00002 0.00000 0.00004 0.00004 1.90945 A18 1.87993 0.00000 0.00002 0.00007 0.00009 1.88003 A19 1.94337 -0.00002 -0.00002 0.00002 0.00000 1.94337 A20 1.91948 0.00002 0.00005 0.00004 0.00009 1.91957 A21 1.91953 -0.00002 0.00001 -0.00016 -0.00014 1.91938 A22 1.89088 0.00000 -0.00002 -0.00001 -0.00002 1.89086 A23 1.90924 0.00003 -0.00003 0.00016 0.00014 1.90938 A24 1.88002 0.00000 0.00000 -0.00006 -0.00006 1.87996 D1 -3.12587 -0.00001 -0.00007 -0.00029 -0.00037 -3.12623 D2 -0.00367 0.00001 0.00002 0.00075 0.00077 -0.00290 D3 0.01941 -0.00002 0.00002 -0.00077 -0.00075 0.01866 D4 -3.14158 0.00000 0.00012 0.00027 0.00038 -3.14120 D5 2.00315 0.00001 0.00016 -0.00207 -0.00191 2.00124 D6 -2.18387 0.00000 0.00014 -0.00209 -0.00194 -2.18581 D7 -0.11644 0.00001 0.00019 -0.00194 -0.00175 -0.11818 D8 -1.11978 -0.00001 0.00007 -0.00307 -0.00300 -1.12277 D9 0.97639 -0.00002 0.00005 -0.00309 -0.00303 0.97336 D10 3.04383 -0.00001 0.00010 -0.00294 -0.00284 3.04099 D11 3.12560 0.00000 -0.00003 0.00046 0.00043 3.12603 D12 -0.01995 0.00003 -0.00002 0.00117 0.00115 -0.01880 D13 0.00308 0.00000 0.00003 0.00006 0.00009 0.00317 D14 3.14072 0.00003 0.00003 0.00077 0.00081 3.14152 D15 -1.99944 -0.00001 0.00021 -0.00216 -0.00195 -2.00139 D16 2.18758 0.00000 0.00022 -0.00219 -0.00198 2.18560 D17 0.11987 0.00000 0.00017 -0.00205 -0.00188 0.11799 D18 1.12379 -0.00001 0.00016 -0.00178 -0.00162 1.12217 D19 -0.97238 0.00000 0.00016 -0.00181 -0.00165 -0.97403 D20 -3.04010 0.00000 0.00012 -0.00167 -0.00155 -3.04164 D21 -3.14147 0.00000 0.00016 -0.00033 -0.00016 3.14156 D22 -1.02849 0.00000 0.00020 -0.00027 -0.00007 -1.02855 D23 1.01643 0.00002 0.00018 -0.00025 -0.00007 1.01636 D24 1.02886 -0.00001 0.00015 -0.00043 -0.00027 1.02859 D25 -3.14134 0.00000 0.00019 -0.00037 -0.00018 -3.14152 D26 -1.09642 0.00001 0.00017 -0.00035 -0.00018 -1.09661 D27 -1.01605 -0.00001 0.00013 -0.00052 -0.00039 -1.01644 D28 1.09693 -0.00001 0.00017 -0.00047 -0.00030 1.09663 D29 -3.14134 0.00000 0.00015 -0.00045 -0.00030 3.14155 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006574 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-1.643795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986003 -1.296050 -3.528158 2 6 0 -5.199282 -1.680888 -2.545728 3 1 0 -7.045634 -1.187043 -3.396086 4 6 0 -1.464465 -0.971353 -1.854523 5 6 0 -0.677772 -1.356037 -0.871955 6 6 0 -3.702335 -1.837558 -2.651914 7 6 0 -2.961448 -0.814681 -1.748400 8 1 0 -3.411388 -2.837503 -2.345475 9 1 0 -3.387849 -1.703147 -3.681347 10 1 0 -3.252446 0.185248 -2.054791 11 1 0 -3.276018 -0.949118 -0.718974 12 1 0 -5.603051 -1.076444 -4.507950 13 1 0 -5.620134 -1.892394 -1.577254 14 1 0 -1.043556 -0.760446 -2.823107 15 1 0 0.381837 -1.465241 -1.004006 16 1 0 -1.060746 -1.575359 0.107901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316130 0.000000 3 H 1.073379 2.091891 0.000000 4 C 4.832266 3.863944 5.794168 0.000000 5 C 5.936020 4.832298 6.851968 1.316172 0.000000 6 C 2.505230 1.508865 3.486346 2.528677 3.542330 7 C 3.542202 2.528626 4.419740 1.508896 2.505274 8 H 3.225440 2.138791 4.127414 2.741178 3.440735 9 H 2.634312 2.138087 3.705013 2.751766 3.918889 10 H 3.440550 2.741104 4.250944 2.138858 3.225463 11 H 3.918660 2.751629 4.629637 2.138152 2.634364 12 H 1.074650 2.092534 1.824697 4.917278 6.128378 13 H 2.072562 1.076937 2.416138 4.265534 5.021162 14 H 5.021130 4.265467 6.044437 1.076941 2.072565 15 H 6.851960 5.794161 7.808121 2.091921 1.073375 16 H 6.128384 4.917353 6.946049 2.092587 1.074658 6 7 8 9 10 6 C 0.000000 7 C 1.552910 0.000000 8 H 1.085562 2.156561 0.000000 9 H 1.084758 2.169672 1.752676 0.000000 10 H 2.156548 1.085547 3.040852 2.496007 0.000000 11 H 2.169638 1.084779 2.495963 3.058876 1.752640 12 H 2.763492 3.829061 3.546973 2.446047 3.624252 13 H 2.199058 2.873912 2.522291 3.073454 3.185998 14 H 2.873774 2.199147 3.185738 2.668515 2.522666 15 H 4.419805 3.486388 4.251023 4.629826 4.127502 16 H 3.829271 2.763539 3.624580 4.448611 3.546903 11 12 13 14 15 11 H 0.000000 12 H 4.448330 0.000000 13 H 2.668575 3.042211 0.000000 14 H 3.073575 4.871093 4.876323 0.000000 15 H 3.705068 6.946054 6.044396 2.416115 0.000000 16 H 2.446085 6.495193 4.871168 3.042235 1.824695 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 -2.956269 0.218951 0.146548 2 6 0 -1.870202 -0.454170 -0.168991 3 1 0 -3.872977 -0.274564 0.407757 4 6 0 1.870215 0.454199 0.168954 5 6 0 2.956318 -0.219028 -0.146409 6 6 0 -0.543936 0.169635 -0.527539 7 6 0 0.543892 -0.169562 0.527499 8 1 0 -0.209979 -0.198036 -1.492804 9 1 0 -0.649388 1.246616 -0.602988 10 1 0 0.209906 0.198043 1.492761 11 1 0 0.649261 -1.246573 0.602932 12 1 0 -2.974897 1.293415 0.153957 13 1 0 -1.890398 -1.530913 -0.165557 14 1 0 1.890389 1.530943 0.164908 15 1 0 3.873004 0.274422 -0.407804 16 1 0 2.974966 -1.293501 -0.153526 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044625 1.3638693 1.3466488 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 213.0944387937 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: "C:\G09W\Scratch\anti 2 321 final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000266 0.000007 0.000003 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535278 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000015685 0.000025462 -0.000009686 2 6 -0.000003647 -0.000065895 0.000005207 3 1 0.000002066 0.000004692 -0.000000493 4 6 0.000018084 0.000008617 0.000032184 5 6 -0.000019960 -0.000007841 -0.000021096 6 6 0.000018508 0.000020103 0.000009509 7 6 -0.000010256 -0.000023118 0.000004955 8 1 -0.000010467 0.000001666 -0.000007718 9 1 0.000000579 -0.000002862 -0.000001661 10 1 0.000014310 0.000008753 -0.000001522 11 1 0.000013696 0.000004766 -0.000008673 12 1 -0.000000411 -0.000005532 -0.000004705 13 1 0.000003225 0.000015351 0.000003441 14 1 -0.000011597 0.000006428 0.000001871 15 1 0.000000753 -0.000003330 -0.000000993 16 1 0.000000803 0.000012738 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065895 RMS 0.000014902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028412 RMS 0.000008071 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -1.14D-07 DEPred=-1.64D-07 R= 6.96D-01 Trust test= 6.96D-01 RLast= 7.76D-03 DXMaxT set to 1.61D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00184 0.00210 0.00319 0.02086 0.02260 Eigenvalues --- 0.02854 0.03544 0.04168 0.04328 0.04764 Eigenvalues --- 0.05106 0.05331 0.05820 0.08534 0.09904 Eigenvalues --- 0.12409 0.13326 0.15319 0.15797 0.15919 Eigenvalues --- 0.16019 0.16028 0.16210 0.20276 0.21783 Eigenvalues --- 0.22244 0.23086 0.30037 0.31072 0.35780 Eigenvalues --- 0.37062 0.37135 0.37220 0.37232 0.37234 Eigenvalues --- 0.37285 0.37311 0.37424 0.37540 0.40453 Eigenvalues --- 0.54382 0.58508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.10667702D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78409 0.24668 -0.01729 -0.01348 Iteration 1 RMS(Cart)= 0.00012281 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00003 0.00000 0.00003 2.48716 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.03079 0.00000 0.00000 0.00000 0.00001 2.03080 R4 2.85134 0.00001 0.00004 0.00000 0.00004 2.85138 R5 2.03512 0.00000 0.00001 -0.00001 0.00000 2.03511 R6 2.48720 -0.00003 -0.00003 0.00000 -0.00003 2.48718 R7 2.85140 -0.00001 0.00001 -0.00004 -0.00003 2.85137 R8 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R9 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 R10 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R11 2.93457 0.00001 0.00004 -0.00002 0.00002 2.93459 R12 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05140 R13 2.04990 0.00000 0.00000 0.00001 0.00000 2.04990 R14 2.05139 0.00000 -0.00001 0.00003 0.00001 2.05140 R15 2.04994 -0.00001 -0.00002 -0.00001 -0.00003 2.04990 A1 2.12698 0.00000 -0.00001 0.00002 0.00001 2.12698 A2 2.12623 0.00000 0.00003 -0.00003 0.00000 2.12622 A3 2.02998 0.00000 -0.00001 0.00001 0.00000 2.02998 A4 2.17835 0.00000 0.00004 -0.00005 -0.00002 2.17833 A5 2.08876 0.00000 -0.00002 0.00002 0.00000 2.08876 A6 2.01595 0.00000 -0.00002 0.00003 0.00001 2.01595 A7 2.17832 0.00000 -0.00003 0.00006 0.00003 2.17835 A8 2.08869 0.00001 -0.00001 0.00007 0.00006 2.08875 A9 2.01603 -0.00001 0.00005 -0.00014 -0.00009 2.01594 A10 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A11 2.12624 0.00000 0.00001 -0.00003 -0.00002 2.12622 A12 2.02997 0.00000 -0.00001 0.00001 0.00000 2.02997 A13 1.94334 0.00001 0.00010 -0.00006 0.00003 1.94337 A14 1.91950 -0.00001 -0.00008 0.00002 -0.00006 1.91943 A15 1.91935 0.00000 0.00002 -0.00003 -0.00001 1.91934 A16 1.89086 0.00001 0.00002 0.00003 0.00005 1.89091 A17 1.90945 0.00000 -0.00001 0.00003 0.00002 1.90946 A18 1.88003 0.00000 -0.00004 0.00001 -0.00003 1.88000 A19 1.94337 0.00001 0.00002 -0.00002 0.00001 1.94338 A20 1.91957 -0.00001 -0.00006 -0.00004 -0.00010 1.91947 A21 1.91938 -0.00001 0.00002 -0.00007 -0.00005 1.91934 A22 1.89086 0.00001 0.00002 0.00002 0.00004 1.89090 A23 1.90938 0.00001 0.00000 0.00008 0.00007 1.90945 A24 1.87996 0.00000 0.00001 0.00002 0.00003 1.87999 D1 -3.12623 0.00001 0.00012 0.00022 0.00034 -3.12590 D2 -0.00290 0.00000 -0.00020 -0.00003 -0.00023 -0.00314 D3 0.01866 0.00001 0.00017 0.00030 0.00048 0.01913 D4 -3.14120 0.00000 -0.00015 0.00005 -0.00010 -3.14129 D5 2.00124 -0.00001 0.00031 -0.00039 -0.00008 2.00116 D6 -2.18581 0.00000 0.00033 -0.00037 -0.00004 -2.18585 D7 -0.11818 -0.00001 0.00025 -0.00036 -0.00012 -0.11830 D8 -1.12277 0.00001 0.00062 -0.00015 0.00047 -1.12231 D9 0.97336 0.00001 0.00064 -0.00013 0.00051 0.97387 D10 3.04099 0.00000 0.00056 -0.00012 0.00043 3.04142 D11 3.12603 0.00000 -0.00006 -0.00007 -0.00012 3.12590 D12 -0.01880 -0.00001 -0.00023 -0.00007 -0.00030 -0.01910 D13 0.00317 0.00000 -0.00004 0.00000 -0.00004 0.00313 D14 3.14152 -0.00001 -0.00021 -0.00001 -0.00022 3.14130 D15 -2.00139 0.00000 0.00011 -0.00001 0.00010 -2.00129 D16 2.18560 0.00000 0.00012 -0.00001 0.00011 2.18571 D17 0.11799 0.00001 0.00014 0.00003 0.00016 0.11815 D18 1.12217 0.00000 0.00009 -0.00007 0.00002 1.12219 D19 -0.97403 -0.00001 0.00010 -0.00007 0.00003 -0.97399 D20 -3.04164 0.00001 0.00012 -0.00003 0.00009 -3.04155 D21 3.14156 0.00000 -0.00012 0.00009 -0.00003 3.14153 D22 -1.02855 -0.00001 -0.00018 0.00005 -0.00012 -1.02867 D23 1.01636 0.00000 -0.00016 0.00014 -0.00002 1.01634 D24 1.02859 0.00000 -0.00009 0.00008 0.00000 1.02858 D25 -3.14152 0.00000 -0.00014 0.00004 -0.00010 3.14156 D26 -1.09661 0.00000 -0.00013 0.00013 0.00000 -1.09661 D27 -1.01644 0.00000 -0.00004 0.00003 -0.00001 -1.01645 D28 1.09663 0.00000 -0.00010 0.00000 -0.00010 1.09653 D29 3.14155 0.00000 -0.00008 0.00008 0.00000 3.14154 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.126480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0747 -DE/DX = 0.0 ! ! R4 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0769 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3162 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0769 -DE/DX = 0.0 ! ! R9 R(5,15) 1.0734 -DE/DX = 0.0 ! ! R10 R(5,16) 1.0747 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5529 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8668 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.8237 -DE/DX = 0.0 ! ! A3 A(3,1,12) 116.3092 -DE/DX = 0.0 ! ! A4 A(1,2,6) 124.8103 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.6769 -DE/DX = 0.0 ! ! A6 A(6,2,13) 115.5053 -DE/DX = 0.0 ! ! A7 A(5,4,7) 124.8086 -DE/DX = 0.0 ! ! A8 A(5,4,14) 119.6732 -DE/DX = 0.0 ! ! A9 A(7,4,14) 115.5102 -DE/DX = 0.0 ! ! A10 A(4,5,15) 121.8664 -DE/DX = 0.0 ! ! A11 A(4,5,16) 121.8247 -DE/DX = 0.0 ! ! A12 A(15,5,16) 116.3087 -DE/DX = 0.0 ! ! A13 A(2,6,7) 111.3454 -DE/DX = 0.0 ! ! A14 A(2,6,8) 109.979 -DE/DX = 0.0 ! ! A15 A(2,6,9) 109.9709 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.3382 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4032 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7175 -DE/DX = 0.0 ! ! A19 A(4,7,6) 111.347 -DE/DX = 0.0 ! ! A20 A(4,7,10) 109.9831 -DE/DX = 0.0 ! ! A21 A(4,7,11) 109.9726 -DE/DX = 0.0 ! ! A22 A(6,7,10) 108.3381 -DE/DX = 0.0 ! ! A23 A(6,7,11) 109.3993 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.7139 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -179.12 -DE/DX = 0.0 ! ! D2 D(3,1,2,13) -0.1663 -DE/DX = 0.0 ! ! D3 D(12,1,2,6) 1.069 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) -179.9773 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 114.6626 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -125.2378 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -6.7713 -DE/DX = 0.0 ! ! D8 D(13,2,6,7) -64.3302 -DE/DX = 0.0 ! ! D9 D(13,2,6,8) 55.7694 -DE/DX = 0.0 ! ! D10 D(13,2,6,9) 174.2359 -DE/DX = 0.0 ! ! D11 D(7,4,5,15) 179.1082 -DE/DX = 0.0 ! ! D12 D(7,4,5,16) -1.0774 -DE/DX = 0.0 ! ! D13 D(14,4,5,15) 0.1817 -DE/DX = 0.0 ! ! D14 D(14,4,5,16) 179.9961 -DE/DX = 0.0 ! ! D15 D(5,4,7,6) -114.671 -DE/DX = 0.0 ! ! D16 D(5,4,7,10) 125.2258 -DE/DX = 0.0 ! ! D17 D(5,4,7,11) 6.7603 -DE/DX = 0.0 ! ! D18 D(14,4,7,6) 64.2955 -DE/DX = 0.0 ! ! D19 D(14,4,7,10) -55.8077 -DE/DX = 0.0 ! ! D20 D(14,4,7,11) -174.2732 -DE/DX = 0.0 ! ! D21 D(2,6,7,4) 179.998 -DE/DX = 0.0 ! ! D22 D(2,6,7,10) -58.9318 -DE/DX = 0.0 ! ! D23 D(2,6,7,11) 58.2332 -DE/DX = 0.0 ! ! D24 D(8,6,7,4) 58.9338 -DE/DX = 0.0 ! ! D25 D(8,6,7,10) 180.0039 -DE/DX = 0.0 ! ! D26 D(8,6,7,11) -62.831 -DE/DX = 0.0 ! ! D27 D(9,6,7,4) -58.2379 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 62.8323 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) 179.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986003 -1.296050 -3.528158 2 6 0 -5.199282 -1.680888 -2.545728 3 1 0 -7.045634 -1.187043 -3.396086 4 6 0 -1.464465 -0.971353 -1.854523 5 6 0 -0.677772 -1.356037 -0.871955 6 6 0 -3.702335 -1.837558 -2.651914 7 6 0 -2.961448 -0.814681 -1.748400 8 1 0 -3.411388 -2.837503 -2.345475 9 1 0 -3.387849 -1.703147 -3.681347 10 1 0 -3.252446 0.185248 -2.054791 11 1 0 -3.276018 -0.949118 -0.718974 12 1 0 -5.603051 -1.076444 -4.507950 13 1 0 -5.620134 -1.892394 -1.577254 14 1 0 -1.043556 -0.760446 -2.823107 15 1 0 0.381837 -1.465241 -1.004006 16 1 0 -1.060746 -1.575359 0.107901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316130 0.000000 3 H 1.073379 2.091891 0.000000 4 C 4.832266 3.863944 5.794168 0.000000 5 C 5.936020 4.832298 6.851968 1.316172 0.000000 6 C 2.505230 1.508865 3.486346 2.528677 3.542330 7 C 3.542202 2.528626 4.419740 1.508896 2.505274 8 H 3.225440 2.138791 4.127414 2.741178 3.440735 9 H 2.634312 2.138087 3.705013 2.751766 3.918889 10 H 3.440550 2.741104 4.250944 2.138858 3.225463 11 H 3.918660 2.751629 4.629637 2.138152 2.634364 12 H 1.074650 2.092534 1.824697 4.917278 6.128378 13 H 2.072562 1.076937 2.416138 4.265534 5.021162 14 H 5.021130 4.265467 6.044437 1.076941 2.072565 15 H 6.851960 5.794161 7.808121 2.091921 1.073375 16 H 6.128384 4.917353 6.946049 2.092587 1.074658 6 7 8 9 10 6 C 0.000000 7 C 1.552910 0.000000 8 H 1.085562 2.156561 0.000000 9 H 1.084758 2.169672 1.752676 0.000000 10 H 2.156548 1.085547 3.040852 2.496007 0.000000 11 H 2.169638 1.084779 2.495963 3.058876 1.752640 12 H 2.763492 3.829061 3.546973 2.446047 3.624252 13 H 2.199058 2.873912 2.522291 3.073454 3.185998 14 H 2.873774 2.199147 3.185738 2.668515 2.522666 15 H 4.419805 3.486388 4.251023 4.629826 4.127502 16 H 3.829271 2.763539 3.624580 4.448611 3.546903 11 12 13 14 15 11 H 0.000000 12 H 4.448330 0.000000 13 H 2.668575 3.042211 0.000000 14 H 3.073575 4.871093 4.876323 0.000000 15 H 3.705068 6.946054 6.044396 2.416115 0.000000 16 H 2.446085 6.495193 4.871168 3.042235 1.824695 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 -2.956269 0.218951 0.146548 2 6 0 -1.870202 -0.454170 -0.168991 3 1 0 -3.872977 -0.274564 0.407757 4 6 0 1.870215 0.454199 0.168954 5 6 0 2.956318 -0.219028 -0.146409 6 6 0 -0.543936 0.169635 -0.527539 7 6 0 0.543892 -0.169562 0.527499 8 1 0 -0.209979 -0.198036 -1.492804 9 1 0 -0.649388 1.246616 -0.602988 10 1 0 0.209906 0.198043 1.492761 11 1 0 0.649261 -1.246573 0.602932 12 1 0 -2.974897 1.293415 0.153957 13 1 0 -1.890398 -1.530913 -0.165557 14 1 0 1.890389 1.530943 0.164908 15 1 0 3.873004 0.274422 -0.407804 16 1 0 2.974966 -1.293501 -0.153526 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044625 1.3638693 1.3466488 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52795 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34213 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43781 0.51321 0.53020 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01559 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11893 1.12369 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21508 1.27299 1.30306 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39597 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66276 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81100 1.98568 2.16365 2.22784 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195550 0.544568 0.396013 -0.000055 0.000000 -0.080091 2 C 0.544568 5.268859 -0.051142 0.004460 -0.000055 0.273823 3 H 0.396013 -0.051142 0.466149 0.000001 0.000000 0.002628 4 C -0.000055 0.004460 0.000001 5.268822 0.544567 -0.082165 5 C 0.000000 -0.000055 0.000000 0.544567 5.195557 0.000762 6 C -0.080091 0.273823 0.002628 -0.082165 0.000762 5.462967 7 C 0.000762 -0.082179 -0.000070 0.273837 -0.080083 0.234585 8 H 0.000949 -0.045501 -0.000059 0.000962 0.000918 0.382658 9 H 0.001785 -0.049633 0.000055 -0.000105 0.000182 0.391656 10 H 0.000918 0.000961 -0.000010 -0.045493 0.000949 -0.049131 11 H 0.000182 -0.000104 0.000000 -0.049624 0.001784 -0.043508 12 H 0.399804 -0.054806 -0.021668 -0.000001 0.000000 -0.001949 13 H -0.040983 0.398240 -0.002116 -0.000032 0.000002 -0.040149 14 H 0.000002 -0.000032 0.000000 0.398238 -0.040988 -0.000138 15 H 0.000000 0.000001 0.000000 -0.051140 0.396009 -0.000070 16 H 0.000000 -0.000001 0.000000 -0.054798 0.399797 0.000056 7 8 9 10 11 12 1 C 0.000762 0.000949 0.001785 0.000918 0.000182 0.399804 2 C -0.082179 -0.045501 -0.049633 0.000961 -0.000104 -0.054806 3 H -0.000070 -0.000059 0.000055 -0.000010 0.000000 -0.021668 4 C 0.273837 0.000962 -0.000105 -0.045493 -0.049624 -0.000001 5 C -0.080083 0.000918 0.000182 0.000949 0.001784 0.000000 6 C 0.234585 0.382658 0.391656 -0.049131 -0.043508 -0.001949 7 C 5.462928 -0.049131 -0.043502 0.382651 0.391652 0.000056 8 H -0.049131 0.500972 -0.022572 0.003368 -0.001045 0.000057 9 H -0.043502 -0.022572 0.499270 -0.001045 0.002814 0.002262 10 H 0.382651 0.003368 -0.001045 0.500969 -0.022577 0.000062 11 H 0.391652 -0.001045 0.002814 -0.022577 0.499281 0.000003 12 H 0.000056 0.000057 0.002262 0.000062 0.000003 0.469529 13 H -0.000137 -0.000553 0.002211 0.000209 0.001402 0.002310 14 H -0.040139 0.000209 0.001403 -0.000552 0.002210 0.000000 15 H 0.002627 -0.000010 0.000000 -0.000059 0.000055 0.000000 16 H -0.001948 0.000062 0.000003 0.000057 0.002262 0.000000 13 14 15 16 1 C -0.040983 0.000002 0.000000 0.000000 2 C 0.398240 -0.000032 0.000001 -0.000001 3 H -0.002116 0.000000 0.000000 0.000000 4 C -0.000032 0.398238 -0.051140 -0.054798 5 C 0.000002 -0.040988 0.396009 0.399797 6 C -0.040149 -0.000138 -0.000070 0.000056 7 C -0.000137 -0.040139 0.002627 -0.001948 8 H -0.000553 0.000209 -0.000010 0.000062 9 H 0.002211 0.001403 0.000000 0.000003 10 H 0.000209 -0.000552 -0.000059 0.000057 11 H 0.001402 0.002210 0.000055 0.002262 12 H 0.002310 0.000000 0.000000 0.000000 13 H 0.459304 0.000000 0.000000 0.000000 14 H 0.000000 0.459304 -0.002115 0.002310 15 H 0.000000 -0.002115 0.466153 -0.021670 16 H 0.000000 0.002310 -0.021670 0.469531 Mulliken charges: 1 1 C -0.419403 2 C -0.207458 3 H 0.210220 4 C -0.207473 5 C -0.419400 6 C -0.451932 7 C -0.451908 8 H 0.228717 9 H 0.215217 10 H 0.228725 11 H 0.215215 12 H 0.204341 13 H 0.220293 14 H 0.220289 15 H 0.210218 16 H 0.204340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004843 2 C 0.012835 4 C 0.012817 5 C -0.004841 6 C -0.007998 7 C -0.007969 Electronic spatial extent (au): = 910.2628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8992 YY= -36.1945 ZZ= -42.0929 XY= -0.0376 XZ= -1.6277 YZ= 0.2380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8677 ZZ= -3.0307 XY= -0.0376 XZ= -1.6277 YZ= 0.2380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.0000 ZZZ= -0.0007 XYY= -0.0002 XXY= -0.0013 XXZ= -0.0020 XZZ= -0.0008 YZZ= -0.0002 YYZ= -0.0011 XYZ= -0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1209 YYYY= -93.2268 ZZZZ= -87.8280 XXXY= 3.8995 XXXZ= -36.2243 YYYX= -1.7126 YYYZ= 0.1239 ZZZX= -1.0243 ZZZY= 1.3298 XXYY= -183.2029 XXZZ= -217.8923 YYZZ= -33.4073 XXYZ= -1.2378 YYXZ= -0.6189 ZZXY= -0.2035 N-N= 2.130944387937D+02 E-N=-9.643638156541D+02 KE= 2.312828050320D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RHF|3-21G*|C6H10|YW10612|24-Feb-20 16|0||# opt hf/3-21g* geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-5.9860032254,-1.296050261,-3.5281577653|C,-5.19 92819865,-1.6808879998,-2.5457280879|H,-7.0456336022,-1.1870429377,-3. 3960861447|C,-1.4644645633,-0.9713531537,-1.8545230117|C,-0.6777716181 ,-1.3560371477,-0.8719548174|C,-3.7023345485,-1.8375577407,-2.65191424 8|C,-2.9614476604,-0.8146807102,-1.7483995082|H,-3.4113875396,-2.83750 31013,-2.345475065|H,-3.3878494256,-1.7031466184,-3.6813471546|H,-3.25 2446407,0.185247636,-2.0547905323|H,-3.2760181028,-0.9491175243,-0.718 9736245|H,-5.6030509407,-1.0764435843,-4.5079504202|H,-5.6201338087,-1 .8923944544,-1.5772538815|H,-1.0435562457,-0.7604456659,-2.8231074951| H,0.3818371465,-1.4652407758,-1.0040064388|H,-1.060746112,-1.575358820 9,0.1079012452||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMS D=9.822e-009|RMSF=1.490e-005|Dipole=-0.0000443,-0.0001455,-0.0000361|Q uadrupole=0.6074208,-2.1311636,1.5237428,-0.5852487,-0.703281,-1.36455 75|PG=C01 [X(C6H10)]||@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 11:27:34 2016.