Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_APP_upanddown.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- app --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.92754 -1.03601 -0.25881 H -2.56749 -1.86526 -0.50855 C -0.46044 -1.39111 -0.15326 C 0.47458 -0.21666 0.20646 H -0.13436 -1.81693 -1.09824 H -0.34873 -2.17523 0.59229 H 0.40083 0.55292 -0.55316 H 0.15457 0.21391 1.15058 C 1.90494 -0.68495 0.32574 C -2.46636 0.15186 -0.08082 H -3.52448 0.30289 -0.1798 H -1.88883 1.02075 0.16833 C 2.07467 -2.0623 0.14113 H 3.05934 -2.4773 0.0855 H 1.21972 -2.7 0.05565 H 2.71844 -0.02162 0.53338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 estimate D2E/DX2 ! ! R2 R(1,3) 1.5131 estimate D2E/DX2 ! ! R3 R(1,10) 1.3164 estimate D2E/DX2 ! ! R4 R(3,4) 1.5437 estimate D2E/DX2 ! ! R5 R(3,5) 1.0866 estimate D2E/DX2 ! ! R6 R(3,6) 1.0877 estimate D2E/DX2 ! ! R7 R(4,7) 1.0838 estimate D2E/DX2 ! ! R8 R(4,8) 1.0859 estimate D2E/DX2 ! ! R9 R(4,9) 1.5098 estimate D2E/DX2 ! ! R10 R(9,13) 1.4 estimate D2E/DX2 ! ! R11 R(9,16) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.0734 estimate D2E/DX2 ! ! R13 R(10,12) 1.0726 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3089 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.8805 estimate D2E/DX2 ! ! A3 A(3,1,10) 126.8105 estimate D2E/DX2 ! ! A4 A(1,3,4) 115.1492 estimate D2E/DX2 ! ! A5 A(1,3,5) 108.8009 estimate D2E/DX2 ! ! A6 A(1,3,6) 108.4552 estimate D2E/DX2 ! ! A7 A(4,3,5) 108.6047 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.0572 estimate D2E/DX2 ! ! A9 A(5,3,6) 106.4258 estimate D2E/DX2 ! ! A10 A(3,4,7) 109.6134 estimate D2E/DX2 ! ! A11 A(3,4,8) 109.0122 estimate D2E/DX2 ! ! A12 A(3,4,9) 110.8712 estimate D2E/DX2 ! ! A13 A(7,4,8) 107.9242 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.8814 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4811 estimate D2E/DX2 ! ! A16 A(4,9,13) 114.1794 estimate D2E/DX2 ! ! A17 A(4,9,16) 122.9103 estimate D2E/DX2 ! ! A18 A(13,9,16) 122.9103 estimate D2E/DX2 ! ! A19 A(1,10,11) 121.1953 estimate D2E/DX2 ! ! A20 A(1,10,12) 122.817 estimate D2E/DX2 ! ! A21 A(11,10,12) 115.9877 estimate D2E/DX2 ! ! A22 A(9,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(9,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -179.8992 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 57.9502 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -57.4236 estimate D2E/DX2 ! ! D4 D(10,1,3,4) 0.2123 estimate D2E/DX2 ! ! D5 D(10,1,3,5) -121.9383 estimate D2E/DX2 ! ! D6 D(10,1,3,6) 122.6879 estimate D2E/DX2 ! ! D7 D(2,1,10,11) 0.036 estimate D2E/DX2 ! ! D8 D(2,1,10,12) -179.9353 estimate D2E/DX2 ! ! D9 D(3,1,10,11) 179.9199 estimate D2E/DX2 ! ! D10 D(3,1,10,12) -0.0514 estimate D2E/DX2 ! ! D11 D(1,3,4,7) -60.1698 estimate D2E/DX2 ! ! D12 D(1,3,4,8) 57.7575 estimate D2E/DX2 ! ! D13 D(1,3,4,9) 178.3473 estimate D2E/DX2 ! ! D14 D(5,3,4,7) 62.0862 estimate D2E/DX2 ! ! D15 D(5,3,4,8) -179.9865 estimate D2E/DX2 ! ! D16 D(5,3,4,9) -59.3967 estimate D2E/DX2 ! ! D17 D(6,3,4,7) 177.6778 estimate D2E/DX2 ! ! D18 D(6,3,4,8) -64.3949 estimate D2E/DX2 ! ! D19 D(6,3,4,9) 56.1949 estimate D2E/DX2 ! ! D20 D(3,4,9,13) -2.3027 estimate D2E/DX2 ! ! D21 D(3,4,9,16) 177.6973 estimate D2E/DX2 ! ! D22 D(7,4,9,13) -123.628 estimate D2E/DX2 ! ! D23 D(7,4,9,16) 56.372 estimate D2E/DX2 ! ! D24 D(8,4,9,13) 118.0086 estimate D2E/DX2 ! ! D25 D(8,4,9,16) -61.9914 estimate D2E/DX2 ! ! D26 D(4,9,13,14) 172.4725 estimate D2E/DX2 ! ! D27 D(4,9,13,15) -7.5275 estimate D2E/DX2 ! ! D28 D(16,9,13,14) -7.5275 estimate D2E/DX2 ! ! D29 D(16,9,13,15) 172.4725 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.927537 -1.036007 -0.258811 2 1 0 -2.567491 -1.865264 -0.508550 3 6 0 -0.460444 -1.391114 -0.153265 4 6 0 0.474582 -0.216658 0.206462 5 1 0 -0.134357 -1.816928 -1.098237 6 1 0 -0.348730 -2.175229 0.592285 7 1 0 0.400829 0.552924 -0.553158 8 1 0 0.154567 0.213911 1.150584 9 6 0 1.904939 -0.684949 0.325740 10 6 0 -2.466357 0.151858 -0.080816 11 1 0 -3.524475 0.302890 -0.179799 12 1 0 -1.888834 1.020748 0.168326 13 6 0 2.074670 -2.062304 0.141126 14 1 0 3.059343 -2.477303 0.085501 15 1 0 1.219720 -2.699999 0.055652 16 1 0 2.718436 -0.021617 0.533380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076837 0.000000 3 C 1.513143 2.188765 0.000000 4 C 2.580308 3.533179 1.543705 0.000000 5 H 2.128372 2.504038 1.086564 2.152652 0.000000 6 H 2.124811 2.496160 1.087732 2.159329 1.741321 7 H 2.834189 3.828909 2.163559 1.083844 2.489926 8 H 2.807819 3.805955 2.157398 1.085894 3.043843 9 C 3.892662 4.700193 2.514588 1.509783 2.732730 10 C 1.316447 2.064453 2.531738 2.977827 3.217062 11 H 2.085449 2.392653 3.501234 4.051121 4.102445 12 H 2.100996 3.041020 2.821488 2.668026 3.568582 13 C 4.151012 4.691541 2.638933 2.443555 2.544804 14 H 5.202390 5.691112 3.691303 3.436007 3.469446 15 H 3.573931 3.918937 2.140041 2.597105 1.986151 16 H 4.820956 5.694354 3.528778 2.275916 3.744828 6 7 8 9 10 6 H 0.000000 7 H 3.052327 0.000000 8 H 2.504595 1.754512 0.000000 9 C 2.714959 2.137086 2.133570 0.000000 10 C 3.217568 2.933380 2.896453 4.469202 0.000000 11 H 4.101529 3.950940 3.913207 5.541654 1.073416 12 H 3.572944 2.445804 2.406513 4.162559 1.072648 13 C 2.467623 3.181697 3.144354 1.400000 5.056946 14 H 3.458763 4.081405 4.100581 2.145437 6.121562 15 H 1.738791 3.409214 3.290030 2.145437 4.662496 16 H 3.748202 2.623349 2.647610 1.070000 5.223926 11 12 13 14 15 11 H 0.000000 12 H 1.819844 0.000000 13 C 6.086671 5.021486 0.000000 14 H 7.151680 6.060337 1.070000 0.000000 15 H 5.619623 4.849717 1.070000 1.853294 0.000000 16 H 6.291888 4.737797 2.175478 2.519367 3.106140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776260 -0.628851 0.010991 2 1 0 2.209844 -1.614408 0.027116 3 6 0 0.263436 -0.613373 0.037969 4 6 0 -0.378827 0.790158 0.012994 5 1 0 -0.076257 -1.134238 0.928996 6 1 0 -0.101980 -1.186330 -0.811356 7 1 0 -0.052448 1.355062 0.878487 8 1 0 -0.043744 1.316763 -0.875585 9 6 0 -1.885387 0.692164 0.002109 10 6 0 2.575226 0.416738 -0.026828 11 1 0 3.642256 0.300841 -0.042224 12 1 0 2.211758 1.425788 -0.043644 13 6 0 -2.374488 -0.619104 -0.034745 14 1 0 -3.422827 -0.802393 0.076119 15 1 0 -1.699963 -1.437997 -0.173776 16 1 0 -2.523957 1.550519 0.020931 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4050387 1.8186875 1.5787440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2637336096 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= 6.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723174. 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) = -231.664345282 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.18477 -11.17307 -11.16859 -11.16835 -11.16255 Alpha occ. eigenvalues -- -11.15522 -1.10401 -1.04307 -0.95223 -0.89107 Alpha occ. eigenvalues -- -0.77429 -0.72212 -0.66776 -0.63045 -0.62284 Alpha occ. eigenvalues -- -0.57626 -0.56854 -0.51337 -0.49713 -0.47980 Alpha occ. eigenvalues -- -0.46496 -0.36474 -0.33980 Alpha virt. eigenvalues -- 0.17070 0.19686 0.28176 0.28997 0.31622 Alpha virt. eigenvalues -- 0.32122 0.33473 0.35004 0.37491 0.37957 Alpha virt. eigenvalues -- 0.38523 0.39560 0.41366 0.51615 0.53542 Alpha virt. eigenvalues -- 0.57777 0.62005 0.89821 0.92124 0.93083 Alpha virt. eigenvalues -- 0.97524 0.99103 1.00268 1.06144 1.07083 Alpha virt. eigenvalues -- 1.08055 1.08810 1.10902 1.11509 1.13626 Alpha virt. eigenvalues -- 1.21159 1.25809 1.27607 1.32118 1.33960 Alpha virt. eigenvalues -- 1.36241 1.39392 1.40671 1.42127 1.45784 Alpha virt. eigenvalues -- 1.48072 1.50145 1.56947 1.62542 1.69315 Alpha virt. eigenvalues -- 1.73781 1.80677 2.01584 2.02434 2.19718 Alpha virt. eigenvalues -- 2.73765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217241 0.404166 0.279096 -0.064838 -0.045008 -0.048309 2 H 0.404166 0.463160 -0.042735 0.002270 -0.000613 -0.000691 3 C 0.279096 -0.042735 5.482059 0.262697 0.383481 0.385394 4 C -0.064838 0.002270 0.262697 5.439560 -0.044825 -0.043457 5 H -0.045008 -0.000613 0.383481 -0.044825 0.507029 -0.033157 6 H -0.048309 -0.000691 0.385394 -0.043457 -0.033157 0.519894 7 H -0.000423 -0.000013 -0.041776 0.384584 -0.003199 0.003329 8 H 0.000583 -0.000001 -0.044377 0.379283 0.003414 -0.003298 9 C 0.003235 -0.000044 -0.071608 0.268776 0.001157 0.001008 10 C 0.549752 -0.044141 -0.072074 -0.005745 0.000752 0.001028 11 H -0.051352 -0.002712 0.002634 0.000061 -0.000050 -0.000053 12 H -0.051414 0.002248 -0.002815 0.000731 0.000053 0.000050 13 C 0.000956 0.000012 -0.037004 -0.097890 -0.001623 -0.008309 14 H -0.000005 0.000000 0.000455 0.003144 -0.000023 0.000148 15 H 0.000808 0.000013 -0.007904 -0.003889 -0.002767 -0.003157 16 H -0.000025 0.000000 0.001871 -0.030838 -0.000010 -0.000035 7 8 9 10 11 12 1 C -0.000423 0.000583 0.003235 0.549752 -0.051352 -0.051414 2 H -0.000013 -0.000001 -0.000044 -0.044141 -0.002712 0.002248 3 C -0.041776 -0.044377 -0.071608 -0.072074 0.002634 -0.002815 4 C 0.384584 0.379283 0.268776 -0.005745 0.000061 0.000731 5 H -0.003199 0.003414 0.001157 0.000752 -0.000050 0.000053 6 H 0.003329 -0.003298 0.001008 0.001028 -0.000053 0.000050 7 H 0.503864 -0.027812 -0.047475 0.000777 -0.000015 0.000233 8 H -0.027812 0.511822 -0.047724 0.000385 -0.000013 0.000386 9 C -0.047475 -0.047724 5.272987 0.000063 0.000000 0.000031 10 C 0.000777 0.000385 0.000063 5.207675 0.396812 0.399630 11 H -0.000015 -0.000013 0.000000 0.396812 0.466948 -0.022382 12 H 0.000233 0.000386 0.000031 0.399630 -0.022382 0.465665 13 C 0.001176 0.001521 0.542157 -0.000037 0.000000 -0.000002 14 H -0.000047 -0.000072 -0.045700 0.000000 0.000000 0.000000 15 H 0.000079 0.000198 -0.049911 -0.000022 0.000000 0.000000 16 H -0.000961 -0.000083 0.400130 0.000001 0.000000 0.000002 13 14 15 16 1 C 0.000956 -0.000005 0.000808 -0.000025 2 H 0.000012 0.000000 0.000013 0.000000 3 C -0.037004 0.000455 -0.007904 0.001871 4 C -0.097890 0.003144 -0.003889 -0.030838 5 H -0.001623 -0.000023 -0.002767 -0.000010 6 H -0.008309 0.000148 -0.003157 -0.000035 7 H 0.001176 -0.000047 0.000079 -0.000961 8 H 0.001521 -0.000072 0.000198 -0.000083 9 C 0.542157 -0.045700 -0.049911 0.400130 10 C -0.000037 0.000000 -0.000022 0.000001 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000002 0.000000 0.000000 0.000002 13 C 5.264941 0.389636 0.405348 -0.030148 14 H 0.389636 0.464800 -0.020592 -0.000884 15 H 0.405348 -0.020592 0.461933 0.001285 16 H -0.030148 -0.000884 0.001285 0.428525 Mulliken charges: 1 1 C -0.194465 2 H 0.219082 3 C -0.477392 4 C -0.449624 5 H 0.235388 6 H 0.229616 7 H 0.227680 8 H 0.225788 9 C -0.227080 10 C -0.434854 11 H 0.210122 12 H 0.207585 13 C -0.430733 14 H 0.209140 15 H 0.218579 16 H 0.231170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024617 3 C -0.012389 4 C 0.003843 9 C 0.004090 10 C -0.017147 13 C -0.003014 Electronic spatial extent (au): = 776.3127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0379 Y= 0.0317 Z= 0.0293 Tot= 0.0574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7016 YY= -35.7920 ZZ= -42.5655 XY= -0.7497 XZ= -0.2444 YZ= 0.1163 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3181 YY= 3.2277 ZZ= -3.5458 XY= -0.7497 XZ= -0.2444 YZ= 0.1163 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4950 YYY= 0.2921 ZZZ= 0.3154 XYY= -0.5774 XXY= 1.4863 XXZ= 0.9069 XZZ= 0.1911 YZZ= 0.2295 YYZ= -0.1883 XYZ= -0.3222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -781.5372 YYYY= -175.4675 ZZZZ= -57.3938 XXXY= -3.6896 XXXZ= -5.7165 YYYX= -5.7183 YYYZ= 0.6053 ZZZX= -0.3020 ZZZY= -0.0523 XXYY= -157.0925 XXZZ= -172.2264 YYZZ= -39.6997 XXYZ= -0.5869 YYXZ= 0.2739 ZZXY= -0.0107 N-N= 2.192637336096D+02 E-N=-9.765483473898D+02 KE= 2.311421425376D+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 0.000751907 0.002213794 0.000165773 2 1 0.000128981 -0.000075021 0.000026429 3 6 -0.012528383 0.008852277 -0.000496384 4 6 -0.003173950 0.005730708 0.008740860 5 1 -0.003383272 0.001560421 0.000152659 6 1 -0.007475726 0.005132906 -0.000476903 7 1 -0.000564681 0.001178750 -0.000483781 8 1 -0.001715439 0.002487020 -0.000774748 9 6 -0.008750549 -0.105549182 -0.017194402 10 6 -0.000842848 0.000036847 -0.000145959 11 1 -0.000087786 0.000071167 0.000046073 12 1 -0.000109332 -0.000120606 -0.000044889 13 6 0.018766403 0.084586861 0.014432909 14 1 0.000896793 -0.004903842 0.005244726 15 1 0.018364296 -0.003059242 -0.004734810 16 1 -0.000276413 0.001857141 -0.004457553 ------------------------------------------------------------------- Cartesian Forces: Max 0.105549182 RMS 0.020484887 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 0.098734082 RMS 0.020535394 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 0.00592 0.00637 0.01217 0.01683 Eigenvalues --- 0.02089 0.02089 0.03194 0.03194 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09044 0.09737 Eigenvalues --- 0.12622 0.13092 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28193 0.31037 0.31372 Eigenvalues --- 0.35076 0.35213 0.35291 0.35534 0.36379 Eigenvalues --- 0.36802 0.36897 0.37230 0.37230 0.37230 Eigenvalues --- 0.45621 0.62825 RFO step: Lambda=-8.70561411D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.21079012 RMS(Int)= 0.01425685 Iteration 2 RMS(Cart)= 0.02951019 RMS(Int)= 0.00037893 Iteration 3 RMS(Cart)= 0.00059326 RMS(Int)= 0.00030306 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 -0.00003 0.00000 -0.00003 -0.00003 2.03489 R2 2.85943 0.00065 0.00000 0.00097 0.00097 2.86039 R3 2.48772 0.00039 0.00000 0.00033 0.00033 2.48805 R4 2.91718 0.00100 0.00000 0.00160 0.00160 2.91877 R5 2.05331 -0.00176 0.00000 -0.00236 -0.00236 2.05094 R6 2.05552 -0.00479 0.00000 -0.00646 -0.00646 2.04905 R7 2.04817 0.00121 0.00000 0.00162 0.00162 2.04979 R8 2.05204 0.00082 0.00000 0.00110 0.00110 2.05314 R9 2.85308 0.03534 0.00000 0.05205 0.05205 2.90513 R10 2.64562 -0.07274 0.00000 -0.07904 -0.07904 2.56658 R11 2.02201 0.00008 0.00000 0.00010 0.00010 2.02210 R12 2.02846 0.00009 0.00000 0.00012 0.00012 2.02858 R13 2.02701 -0.00017 0.00000 -0.00022 -0.00022 2.02680 R14 2.02201 0.00245 0.00000 0.00315 0.00315 2.02516 R15 2.02201 -0.01247 0.00000 -0.01603 -0.01603 2.00598 A1 1.99507 -0.00098 0.00000 -0.00195 -0.00195 1.99312 A2 2.07486 -0.00068 0.00000 -0.00123 -0.00123 2.07362 A3 2.21326 0.00165 0.00000 0.00318 0.00318 2.21644 A4 2.00973 -0.00480 0.00000 -0.01094 -0.01093 1.99880 A5 1.89893 -0.00078 0.00000 -0.00506 -0.00503 1.89391 A6 1.89290 -0.00225 0.00000 -0.00976 -0.00973 1.88317 A7 1.89551 0.00303 0.00000 0.00850 0.00843 1.90394 A8 1.90341 0.00401 0.00000 0.01052 0.01042 1.91383 A9 1.85748 0.00122 0.00000 0.00820 0.00808 1.86556 A10 1.91311 -0.01885 0.00000 -0.03528 -0.03511 1.87800 A11 1.90262 -0.01910 0.00000 -0.03319 -0.03407 1.86855 A12 1.93507 0.06819 0.00000 0.13689 0.13699 2.07206 A13 1.88363 0.00798 0.00000 -0.00358 -0.00543 1.87820 A14 1.91779 -0.02240 0.00000 -0.04279 -0.04273 1.87506 A15 1.91081 -0.01748 0.00000 -0.02587 -0.02648 1.88432 A16 1.99281 0.09873 0.00000 0.18980 0.18980 2.18261 A17 2.14519 -0.05085 0.00000 -0.09844 -0.09845 2.04674 A18 2.14519 -0.04788 0.00000 -0.09136 -0.09136 2.05383 A19 2.11526 0.00008 0.00000 0.00018 0.00018 2.11544 A20 2.14356 -0.00001 0.00000 -0.00003 -0.00003 2.14353 A21 2.02437 -0.00006 0.00000 -0.00015 -0.00015 2.02422 A22 2.09440 -0.00472 0.00000 -0.01128 -0.01129 2.08310 A23 2.09440 0.01648 0.00000 0.03938 0.03937 2.13377 A24 2.09440 -0.01176 0.00000 -0.02810 -0.02811 2.06629 D1 -3.13983 -0.00003 0.00000 0.00047 0.00046 -3.13938 D2 1.01142 -0.00004 0.00000 0.00088 0.00086 1.01228 D3 -1.00223 0.00014 0.00000 -0.00090 -0.00087 -1.00310 D4 0.00371 -0.00004 0.00000 0.00038 0.00036 0.00407 D5 -2.12822 -0.00005 0.00000 0.00079 0.00077 -2.12746 D6 2.14131 0.00012 0.00000 -0.00099 -0.00096 2.14035 D7 0.00063 0.00003 0.00000 0.00013 0.00013 0.00076 D8 -3.14046 0.00000 0.00000 -0.00002 -0.00002 -3.14048 D9 3.14020 0.00004 0.00000 0.00022 0.00022 3.14042 D10 -0.00090 0.00001 0.00000 0.00008 0.00008 -0.00082 D11 -1.05016 0.00606 0.00000 0.02409 0.02377 -1.02639 D12 1.00806 -0.00639 0.00000 -0.02011 -0.01981 0.98825 D13 3.11275 0.00225 0.00000 0.01201 0.01202 3.12476 D14 1.08361 0.00404 0.00000 0.01642 0.01606 1.09967 D15 -3.14136 -0.00842 0.00000 -0.02777 -0.02752 3.11431 D16 -1.03667 0.00023 0.00000 0.00434 0.00430 -1.03237 D17 3.10106 0.00929 0.00000 0.03645 0.03619 3.13725 D18 -1.12390 -0.00316 0.00000 -0.00775 -0.00739 -1.13129 D19 0.98079 0.00549 0.00000 0.02437 0.02443 1.00522 D20 -0.04019 0.00031 0.00000 0.00210 0.00172 -0.03847 D21 3.10140 -0.00015 0.00000 -0.00062 -0.00100 3.10040 D22 -2.15772 -0.00579 0.00000 -0.01482 -0.01426 -2.17197 D23 0.98388 -0.00625 0.00000 -0.01754 -0.01698 0.96690 D24 2.05964 0.00837 0.00000 0.03068 0.03049 2.09013 D25 -1.08195 0.00791 0.00000 0.02795 0.02778 -1.05418 D26 3.01021 0.00489 0.00000 0.02665 0.02664 3.03686 D27 -0.13138 0.00352 0.00000 0.01916 0.01916 -0.11222 D28 -0.13138 0.00535 0.00000 0.02937 0.02937 -0.10201 D29 3.01021 0.00398 0.00000 0.02188 0.02189 3.03210 Item Value Threshold Converged? Maximum Force 0.098734 0.000450 NO RMS Force 0.020535 0.000300 NO Maximum Displacement 0.961299 0.001800 NO RMS Displacement 0.230653 0.001200 NO Predicted change in Energy=-4.050357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050818 -0.960000 -0.263018 2 1 0 -2.769768 -1.722257 -0.511245 3 6 0 -0.623538 -1.457003 -0.179306 4 6 0 0.413723 -0.370237 0.179385 5 1 0 -0.356829 -1.901217 -1.132955 6 1 0 -0.589879 -2.250949 0.558425 7 1 0 0.355030 0.402465 -0.579604 8 1 0 0.100817 0.070328 1.121945 9 6 0 1.891080 -0.774187 0.312115 10 6 0 -2.473435 0.271778 -0.069097 11 1 0 -3.513754 0.522657 -0.153680 12 1 0 -1.813920 1.080164 0.179661 13 6 0 2.369029 -2.038539 0.179396 14 1 0 3.427719 -2.204175 0.194040 15 1 0 1.728417 -2.877510 0.067298 16 1 0 2.594988 0.003647 0.523062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076820 0.000000 3 C 1.513654 2.187886 0.000000 4 C 2.572452 3.526974 1.544549 0.000000 5 H 2.124212 2.498164 1.085313 2.158677 0.000000 6 H 2.115576 2.485081 1.084311 2.165171 1.742811 7 H 2.782920 3.779349 2.139031 1.084702 2.473841 8 H 2.758484 3.757783 2.133234 1.086475 3.030017 9 C 3.987965 4.827034 2.651610 1.537327 2.900262 10 C 1.316619 2.063851 2.534354 2.968099 3.214610 11 H 2.085763 2.391862 3.503293 4.041445 4.098819 12 H 2.101036 3.040486 2.825435 2.658206 3.568572 13 C 4.570999 5.194637 3.069578 2.570302 3.028436 14 H 5.636599 6.256079 4.136465 3.528131 4.021879 15 H 4.250715 4.680063 2.758686 2.833267 2.596537 16 H 4.809372 5.729672 3.603572 2.239602 3.883828 6 7 8 9 10 6 H 0.000000 7 H 3.037856 0.000000 8 H 2.486553 1.752200 0.000000 9 C 2.897698 2.130521 2.138708 0.000000 10 C 3.210252 2.877136 2.843578 4.504260 0.000000 11 H 4.092558 3.894014 3.859656 5.577723 1.073479 12 H 3.569041 2.395851 2.360908 4.145261 1.072534 13 C 2.990639 3.254347 3.237361 1.358174 5.371105 14 H 4.034360 4.102989 4.135535 2.102396 6.404936 15 H 2.451179 3.614265 3.528614 2.123762 5.252826 16 H 3.902286 2.528308 2.565930 1.070052 5.109938 11 12 13 14 15 11 H 0.000000 12 H 1.819716 0.000000 13 C 6.424780 5.217602 0.000000 14 H 7.465961 6.185618 1.071669 0.000000 15 H 6.252226 5.312623 1.061519 1.832232 0.000000 16 H 6.167989 4.551405 2.083192 2.382472 3.042981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.899779 -0.603246 0.007009 2 1 0 2.411478 -1.550644 0.018899 3 6 0 0.390265 -0.713114 0.028062 4 6 0 -0.351443 0.641545 0.008071 5 1 0 0.097266 -1.265101 0.915399 6 1 0 0.087450 -1.307354 -0.826873 7 1 0 -0.028360 1.205244 0.876656 8 1 0 -0.014065 1.176655 -0.875253 9 6 0 -1.888765 0.642061 0.004395 10 6 0 2.613271 0.502924 -0.021364 11 1 0 3.686253 0.472528 -0.033356 12 1 0 2.170775 1.479846 -0.033567 13 6 0 -2.669138 -0.469143 -0.025284 14 1 0 -3.731518 -0.367744 0.072390 15 1 0 -2.264315 -1.442579 -0.149233 16 1 0 -2.378786 1.592985 0.029603 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2314911 1.6342395 1.4523633 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 215.3740498932 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= 7.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002209 -0.000926 0.003519 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722865. 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) = -231.684170500 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499413 0.002187631 -0.000245193 2 1 0.000457839 -0.000150115 0.000072129 3 6 0.010215111 -0.002543572 -0.000109811 4 6 0.004207318 0.003780269 0.007361250 5 1 0.000126100 -0.001223613 -0.000785702 6 1 0.001007073 -0.001527369 0.001135483 7 1 0.000756028 0.002706466 0.000997855 8 1 0.001406000 0.003608927 -0.000563685 9 6 -0.001332731 -0.058469856 -0.009502733 10 6 -0.000178274 0.000131595 -0.000016532 11 1 0.000047060 -0.000154590 0.000030812 12 1 -0.000382429 -0.000009968 -0.000075937 13 6 -0.012445169 0.055417131 0.006739383 14 1 0.000369021 -0.004022094 0.004037417 15 1 -0.003440291 -0.006497578 -0.005627911 16 1 -0.001312071 0.006766734 -0.003446826 ------------------------------------------------------------------- Cartesian Forces: Max 0.058469856 RMS 0.012241871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047759442 RMS 0.007091907 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= -1.98D-02 DEPred=-4.05D-02 R= 4.89D-01 Trust test= 4.89D-01 RLast= 3.14D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00637 0.01220 0.01683 Eigenvalues --- 0.02084 0.02090 0.03194 0.03194 0.03504 Eigenvalues --- 0.03840 0.05286 0.05442 0.09678 0.10216 Eigenvalues --- 0.13022 0.13408 0.15896 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16096 0.21398 0.21991 Eigenvalues --- 0.22001 0.28100 0.29879 0.31036 0.35045 Eigenvalues --- 0.35206 0.35290 0.35530 0.36379 0.36801 Eigenvalues --- 0.36822 0.36898 0.37215 0.37230 0.40952 Eigenvalues --- 0.61356 0.62826 RFO step: Lambda=-1.18093005D-02 EMin= 2.30435198D-03 Quartic linear search produced a step of 0.02868. Iteration 1 RMS(Cart)= 0.05279075 RMS(Int)= 0.00237821 Iteration 2 RMS(Cart)= 0.00260559 RMS(Int)= 0.00016899 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00016884 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 -0.00022 0.00000 -0.00059 -0.00060 2.03430 R2 2.86039 0.00025 0.00003 0.00098 0.00100 2.86140 R3 2.48805 0.00012 0.00001 0.00026 0.00027 2.48832 R4 2.91877 -0.00561 0.00005 -0.01923 -0.01919 2.89959 R5 2.05094 0.00122 -0.00007 0.00302 0.00295 2.05389 R6 2.04905 0.00192 -0.00019 0.00427 0.00409 2.05314 R7 2.04979 0.00119 0.00005 0.00360 0.00365 2.05344 R8 2.05314 0.00057 0.00003 0.00179 0.00182 2.05496 R9 2.90513 -0.01634 0.00149 -0.04202 -0.04053 2.86460 R10 2.56658 -0.04776 -0.00227 -0.11825 -0.12051 2.44606 R11 2.02210 0.00338 0.00000 0.00901 0.00901 2.03112 R12 2.02858 -0.00008 0.00000 -0.00021 -0.00020 2.02838 R13 2.02680 -0.00026 -0.00001 -0.00074 -0.00074 2.02605 R14 2.02516 0.00104 0.00009 0.00333 0.00342 2.02858 R15 2.00598 0.00781 -0.00046 0.01795 0.01749 2.02347 A1 1.99312 -0.00129 -0.00006 -0.00674 -0.00679 1.98633 A2 2.07362 -0.00041 -0.00004 -0.00133 -0.00137 2.07225 A3 2.21644 0.00170 0.00009 0.00807 0.00817 2.22461 A4 1.99880 -0.00165 -0.00031 -0.00885 -0.00916 1.98964 A5 1.89391 0.00016 -0.00014 -0.00111 -0.00124 1.89267 A6 1.88317 0.00136 -0.00028 0.00708 0.00680 1.88997 A7 1.90394 0.00100 0.00024 0.00693 0.00716 1.91110 A8 1.91383 -0.00027 0.00030 -0.00141 -0.00111 1.91272 A9 1.86556 -0.00054 0.00023 -0.00234 -0.00212 1.86344 A10 1.87800 0.00705 -0.00101 0.02623 0.02468 1.90268 A11 1.86855 0.00779 -0.00098 0.03796 0.03695 1.90550 A12 2.07206 -0.01987 0.00393 -0.06297 -0.05877 2.01328 A13 1.87820 -0.00411 -0.00016 -0.01576 -0.01654 1.86167 A14 1.87506 0.00486 -0.00123 0.00231 0.00123 1.87629 A15 1.88432 0.00502 -0.00076 0.01431 0.01417 1.89849 A16 2.18261 0.00342 0.00544 0.05005 0.05549 2.23810 A17 2.04674 -0.00725 -0.00282 -0.05871 -0.06154 1.98520 A18 2.05383 0.00384 -0.00262 0.00865 0.00603 2.05986 A19 2.11544 -0.00037 0.00001 -0.00218 -0.00218 2.11326 A20 2.14353 0.00048 0.00000 0.00285 0.00285 2.14638 A21 2.02422 -0.00011 0.00000 -0.00067 -0.00067 2.02355 A22 2.08310 0.00363 -0.00032 0.01949 0.01916 2.10227 A23 2.13377 -0.00037 0.00113 0.00532 0.00645 2.14022 A24 2.06629 -0.00327 -0.00081 -0.02480 -0.02560 2.04069 D1 -3.13938 0.00028 0.00001 0.00331 0.00334 -3.13604 D2 1.01228 -0.00001 0.00002 0.00122 0.00123 1.01351 D3 -1.00310 -0.00016 -0.00002 0.00082 0.00079 -1.00230 D4 0.00407 0.00025 0.00001 0.00201 0.00203 0.00610 D5 -2.12746 -0.00004 0.00002 -0.00009 -0.00007 -2.12753 D6 2.14035 -0.00020 -0.00003 -0.00048 -0.00051 2.13984 D7 0.00076 0.00003 0.00000 0.00047 0.00048 0.00123 D8 -3.14048 0.00000 0.00000 -0.00020 -0.00020 -3.14068 D9 3.14042 0.00007 0.00001 0.00183 0.00183 -3.14093 D10 -0.00082 0.00004 0.00000 0.00115 0.00116 0.00034 D11 -1.02639 -0.00112 0.00068 0.00269 0.00309 -1.02330 D12 0.98825 0.00145 -0.00057 0.01618 0.01598 1.00424 D13 3.12476 0.00064 0.00034 0.02266 0.02294 -3.13548 D14 1.09967 -0.00130 0.00046 0.00035 0.00052 1.10018 D15 3.11431 0.00127 -0.00079 0.01385 0.01340 3.12772 D16 -1.03237 0.00046 0.00012 0.02032 0.02036 -1.01200 D17 3.13725 -0.00153 0.00104 0.00071 0.00146 3.13870 D18 -1.13129 0.00104 -0.00021 0.01420 0.01434 -1.11695 D19 1.00522 0.00023 0.00070 0.02067 0.02130 1.02652 D20 -0.03847 -0.00008 0.00005 0.00788 0.00803 -0.03044 D21 3.10040 -0.00017 -0.00003 0.00305 0.00318 3.10359 D22 -2.17197 0.00055 -0.00041 0.01574 0.01510 -2.15688 D23 0.96690 0.00046 -0.00049 0.01091 0.01025 0.97715 D24 2.09013 0.00031 0.00087 0.02570 0.02662 2.11675 D25 -1.05418 0.00023 0.00080 0.02087 0.02177 -1.03241 D26 3.03686 0.00388 0.00076 0.12869 0.12941 -3.11692 D27 -0.11222 0.00400 0.00055 0.13033 0.13084 0.01862 D28 -0.10201 0.00398 0.00084 0.13364 0.13452 0.03252 D29 3.03210 0.00410 0.00063 0.13528 0.13595 -3.11513 Item Value Threshold Converged? Maximum Force 0.047759 0.000450 NO RMS Force 0.007092 0.000300 NO Maximum Displacement 0.276074 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-6.279959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028478 -0.963247 -0.252357 2 1 0 -2.738836 -1.735667 -0.492400 3 6 0 -0.600142 -1.455893 -0.152789 4 6 0 0.415100 -0.359791 0.196801 5 1 0 -0.327637 -1.914027 -1.099967 6 1 0 -0.561743 -2.240734 0.597529 7 1 0 0.370969 0.418239 -0.560491 8 1 0 0.129734 0.104433 1.137857 9 6 0 1.856631 -0.818050 0.296194 10 6 0 -2.465031 0.267188 -0.081164 11 1 0 -3.507746 0.503475 -0.176262 12 1 0 -1.818128 1.087891 0.158518 13 6 0 2.328276 -2.015071 0.154186 14 1 0 3.378198 -2.203904 0.274047 15 1 0 1.707890 -2.856142 -0.078794 16 1 0 2.549805 -0.023736 0.505515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076505 0.000000 3 C 1.514185 2.183488 0.000000 4 C 2.556751 3.509323 1.534395 0.000000 5 H 2.124920 2.492956 1.086873 2.156134 0.000000 6 H 2.122638 2.486518 1.086475 2.157024 1.744431 7 H 2.785820 3.783495 2.149802 1.086632 2.493701 8 H 2.780380 3.777883 2.152465 1.087440 3.048151 9 C 3.926330 4.752076 2.577628 1.515881 2.814509 10 C 1.316760 2.062889 2.540069 2.960663 3.219334 11 H 2.084537 2.388497 3.506256 4.033996 4.100077 12 H 2.102435 3.040375 2.837470 2.661683 3.580063 13 C 4.500324 5.115835 2.997090 2.530220 2.938875 14 H 5.572116 6.182620 4.070491 3.490941 3.962973 15 H 4.192091 4.604336 2.700590 2.824717 2.464498 16 H 4.734736 5.647678 3.522301 2.182935 3.798743 6 7 8 9 10 6 H 0.000000 7 H 3.046490 0.000000 8 H 2.503978 1.743862 0.000000 9 C 2.821944 2.114122 2.131091 0.000000 10 C 3.220684 2.880185 2.871464 4.471791 0.000000 11 H 4.099801 3.898631 3.888110 5.544924 1.073372 12 H 3.584826 2.399489 2.391748 4.141910 1.072140 13 C 2.932522 3.203562 3.208348 1.294401 5.314122 14 H 3.953369 4.076213 4.077635 2.058214 6.354195 15 H 2.446911 3.569448 3.568729 2.077633 5.212338 16 H 3.821685 2.465570 2.504602 1.074821 5.057412 11 12 13 14 15 11 H 0.000000 12 H 1.818909 0.000000 13 C 6.364858 5.178905 0.000000 14 H 7.412752 6.152322 1.073480 0.000000 15 H 6.204787 5.295707 1.070775 1.827522 0.000000 16 H 6.118553 4.520504 2.034189 2.343704 3.012103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872106 -0.605535 0.002153 2 1 0 2.367607 -1.561219 0.005098 3 6 0 0.360908 -0.700534 0.006031 4 6 0 -0.349884 0.659245 -0.005931 5 1 0 0.053988 -1.262594 0.884200 6 1 0 0.053521 -1.279913 -0.860144 7 1 0 -0.038243 1.229328 0.865077 8 1 0 -0.028490 1.222652 -0.878745 9 6 0 -1.864561 0.600025 0.005975 10 6 0 2.605812 0.487853 -0.003629 11 1 0 3.677916 0.435748 -0.006541 12 1 0 2.184161 1.473596 -0.006014 13 6 0 -2.625420 -0.447076 -0.006128 14 1 0 -3.693793 -0.343152 -0.017975 15 1 0 -2.235216 -1.444212 -0.010400 16 1 0 -2.335218 1.565894 0.034614 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4982164 1.6708552 1.4851826 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 217.4220790716 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= 7.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001286 0.000075 0.001696 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.688119216 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0014 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 -0.001070457 -0.001639823 -0.000637901 2 1 -0.000658715 0.000090635 -0.000037676 3 6 0.000318033 0.001723064 0.000585461 4 6 0.002148103 -0.000082264 -0.002251624 5 1 0.000078564 0.000163203 0.000083271 6 1 0.000272976 -0.000042287 0.000227242 7 1 -0.001014200 0.000410437 0.000146779 8 1 0.001264165 -0.000693052 -0.000241186 9 6 -0.011107060 0.029500086 0.004170873 10 6 0.000402863 -0.000499194 0.000009895 11 1 -0.000003297 -0.000050875 -0.000044287 12 1 0.000119244 0.000163151 0.000046575 13 6 0.009047564 -0.026353431 -0.002703741 14 1 -0.000190997 -0.002374630 -0.001900583 15 1 0.000443701 -0.002835412 0.000613576 16 1 -0.000050488 0.002520389 0.001933328 ------------------------------------------------------------------- Cartesian Forces: Max 0.029500086 RMS 0.006198881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033015484 RMS 0.004195134 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.95D-03 DEPred=-6.28D-03 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7336D-01 Trust test= 6.29D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00637 0.01243 0.01686 Eigenvalues --- 0.02089 0.02321 0.03194 0.03194 0.03791 Eigenvalues --- 0.03885 0.05286 0.05425 0.09605 0.09779 Eigenvalues --- 0.12965 0.13105 0.14962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16106 0.20817 0.21998 Eigenvalues --- 0.22184 0.28058 0.29566 0.31036 0.35040 Eigenvalues --- 0.35207 0.35294 0.35524 0.36379 0.36646 Eigenvalues --- 0.36802 0.36898 0.37189 0.37232 0.58747 Eigenvalues --- 0.61865 0.62916 RFO step: Lambda=-1.03966856D-03 EMin= 2.30392298D-03 Quartic linear search produced a step of -0.24976. Iteration 1 RMS(Cart)= 0.03737731 RMS(Int)= 0.00035565 Iteration 2 RMS(Cart)= 0.00071795 RMS(Int)= 0.00004312 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 0.00038 0.00015 0.00059 0.00074 2.03504 R2 2.86140 0.00056 -0.00025 0.00151 0.00126 2.86266 R3 2.48832 -0.00053 -0.00007 -0.00053 -0.00060 2.48772 R4 2.89959 0.00037 0.00479 -0.00361 0.00118 2.90077 R5 2.05389 -0.00012 -0.00074 0.00041 -0.00033 2.05356 R6 2.05314 0.00020 -0.00102 0.00124 0.00022 2.05336 R7 2.05344 0.00023 -0.00091 0.00134 0.00043 2.05386 R8 2.05496 -0.00084 -0.00046 -0.00122 -0.00167 2.05329 R9 2.86460 -0.00177 0.01012 -0.01250 -0.00238 2.86222 R10 2.44606 0.03302 0.03010 0.02217 0.05227 2.49834 R11 2.03112 0.00221 -0.00225 0.00626 0.00401 2.03512 R12 2.02838 0.00000 0.00005 -0.00005 0.00000 2.02838 R13 2.02605 0.00021 0.00019 0.00022 0.00040 2.02645 R14 2.02858 0.00002 -0.00085 0.00088 0.00003 2.02861 R15 2.02347 0.00184 -0.00437 0.00728 0.00291 2.02638 A1 1.98633 0.00100 0.00170 0.00210 0.00380 1.99013 A2 2.07225 -0.00011 0.00034 -0.00135 -0.00101 2.07125 A3 2.22461 -0.00089 -0.00204 -0.00075 -0.00279 2.22181 A4 1.98964 0.00346 0.00229 0.00903 0.01132 2.00096 A5 1.89267 -0.00106 0.00031 -0.00361 -0.00331 1.88936 A6 1.88997 -0.00086 -0.00170 -0.00026 -0.00195 1.88801 A7 1.91110 -0.00104 -0.00179 -0.00127 -0.00306 1.90804 A8 1.91272 -0.00118 0.00028 -0.00379 -0.00352 1.90920 A9 1.86344 0.00051 0.00053 -0.00067 -0.00015 1.86329 A10 1.90268 0.00036 -0.00616 0.00886 0.00283 1.90551 A11 1.90550 0.00135 -0.00923 0.01132 0.00205 1.90755 A12 2.01328 -0.00286 0.01468 -0.01951 -0.00491 2.00838 A13 1.86167 -0.00037 0.00413 -0.00608 -0.00180 1.85987 A14 1.87629 0.00192 -0.00031 0.01011 0.00978 1.88607 A15 1.89849 -0.00023 -0.00354 -0.00404 -0.00775 1.89075 A16 2.23810 -0.00450 -0.01386 0.00480 -0.00907 2.22903 A17 1.98520 0.00050 0.01537 -0.01881 -0.00345 1.98176 A18 2.05986 0.00400 -0.00151 0.01404 0.01254 2.07239 A19 2.11326 -0.00008 0.00054 -0.00091 -0.00037 2.11289 A20 2.14638 0.00005 -0.00071 0.00094 0.00023 2.14661 A21 2.02355 0.00003 0.00017 -0.00003 0.00014 2.02369 A22 2.10227 0.00227 -0.00479 0.01434 0.00954 2.11180 A23 2.14022 0.00094 -0.00161 0.00741 0.00579 2.14601 A24 2.04069 -0.00321 0.00639 -0.02170 -0.01532 2.02537 D1 -3.13604 0.00002 -0.00083 0.00261 0.00177 -3.13427 D2 1.01351 -0.00020 -0.00031 0.00080 0.00050 1.01401 D3 -1.00230 0.00020 -0.00020 0.00362 0.00342 -0.99888 D4 0.00610 0.00001 -0.00051 0.00154 0.00103 0.00713 D5 -2.12753 -0.00021 0.00002 -0.00026 -0.00024 -2.12777 D6 2.13984 0.00020 0.00013 0.00256 0.00269 2.14252 D7 0.00123 -0.00003 -0.00012 -0.00066 -0.00078 0.00045 D8 -3.14068 0.00000 0.00005 -0.00036 -0.00031 -3.14099 D9 -3.14093 -0.00003 -0.00046 0.00044 -0.00001 -3.14095 D10 0.00034 0.00000 -0.00029 0.00075 0.00046 0.00080 D11 -1.02330 0.00017 -0.00077 0.04661 0.04590 -0.97740 D12 1.00424 0.00067 -0.00399 0.05055 0.04647 1.05071 D13 -3.13548 -0.00063 -0.00573 0.04010 0.03438 -3.10110 D14 1.10018 0.00042 -0.00013 0.04723 0.04717 1.14735 D15 3.12772 0.00092 -0.00335 0.05117 0.04774 -3.10773 D16 -1.01200 -0.00038 -0.00509 0.04073 0.03565 -0.97635 D17 3.13870 -0.00024 -0.00036 0.04351 0.04322 -3.10126 D18 -1.11695 0.00026 -0.00358 0.04745 0.04379 -1.07316 D19 1.02652 -0.00105 -0.00532 0.03700 0.03170 1.05822 D20 -0.03044 0.00010 -0.00200 0.02425 0.02221 -0.00823 D21 3.10359 0.00029 -0.00079 0.02891 0.02805 3.13163 D22 -2.15688 0.00010 -0.00377 0.01817 0.01446 -2.14241 D23 0.97715 0.00029 -0.00256 0.02283 0.02030 0.99745 D24 2.11675 -0.00035 -0.00665 0.02206 0.01544 2.13219 D25 -1.03241 -0.00016 -0.00544 0.02672 0.02127 -1.01114 D26 -3.11692 -0.00116 -0.03232 0.03832 0.00602 -3.11090 D27 0.01862 -0.00077 -0.03268 0.04901 0.01635 0.03497 D28 0.03252 -0.00134 -0.03360 0.03361 -0.00001 0.03251 D29 -3.11513 -0.00095 -0.03396 0.04430 0.01032 -3.10481 Item Value Threshold Converged? Maximum Force 0.033015 0.000450 NO RMS Force 0.004195 0.000300 NO Maximum Displacement 0.124503 0.001800 NO RMS Displacement 0.037604 0.001200 NO Predicted change in Energy=-1.015936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.028234 -0.966965 -0.251033 2 1 0 -2.732926 -1.747290 -0.483858 3 6 0 -0.597451 -1.447012 -0.119918 4 6 0 0.417838 -0.347626 0.221873 5 1 0 -0.311211 -1.923033 -1.053933 6 1 0 -0.567121 -2.216892 0.646271 7 1 0 0.355786 0.440165 -0.524314 8 1 0 0.150579 0.104814 1.172910 9 6 0 1.858943 -0.806993 0.301130 10 6 0 -2.472392 0.264510 -0.112413 11 1 0 -3.514738 0.493497 -0.227325 12 1 0 -1.832524 1.093511 0.118386 13 6 0 2.329265 -2.029272 0.120345 14 1 0 3.375948 -2.240777 0.230395 15 1 0 1.706212 -2.860793 -0.144678 16 1 0 2.550886 -0.014878 0.532584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076895 0.000000 3 C 1.514852 2.186978 0.000000 4 C 2.567196 3.519152 1.535019 0.000000 5 H 2.122942 2.494108 1.086698 2.154322 0.000000 6 H 2.121867 2.487655 1.086591 2.155090 1.744287 7 H 2.781771 3.785068 2.152587 1.086858 2.511988 8 H 2.814881 3.806543 2.153861 1.086554 3.047006 9 C 3.929456 4.752433 2.573087 1.514623 2.791291 10 C 1.316443 2.062325 2.538654 2.973195 3.215976 11 H 2.084036 2.387083 3.505378 4.046532 4.097009 12 H 2.102460 3.040324 2.834864 2.674269 3.576068 13 C 4.500469 5.105914 2.993730 2.547900 2.891770 14 H 5.573110 6.170254 4.067024 3.512052 3.917346 15 H 4.188554 4.589213 2.703008 2.847855 2.403359 16 H 4.742243 5.652705 3.519771 2.181090 3.788099 6 7 8 9 10 6 H 0.000000 7 H 3.046633 0.000000 8 H 2.486516 1.742165 0.000000 9 C 2.827140 2.120434 2.123653 0.000000 10 C 3.219163 2.863408 2.925326 4.481026 0.000000 11 H 4.098514 3.882268 3.942877 5.554006 1.073371 12 H 3.583109 2.372472 2.454025 4.155988 1.072354 13 C 2.949721 3.226193 3.226281 1.322063 5.326492 14 H 3.965012 4.108335 4.097943 2.088551 6.371582 15 H 2.491636 3.586655 3.598730 2.107170 5.218169 16 H 3.818868 2.478419 2.487130 1.076941 5.072218 11 12 13 14 15 11 H 0.000000 12 H 1.819169 0.000000 13 C 6.374764 5.203102 0.000000 14 H 7.427471 6.185322 1.073495 0.000000 15 H 6.206159 5.313038 1.072315 1.820198 0.000000 16 H 6.134142 4.540305 2.068052 2.393047 3.044896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870055 -0.611596 -0.000082 2 1 0 2.356565 -1.572319 -0.004964 3 6 0 0.357239 -0.686211 -0.024521 4 6 0 -0.350877 0.675716 -0.028104 5 1 0 0.030715 -1.258984 0.839322 6 1 0 0.059863 -1.249717 -0.904696 7 1 0 -0.019871 1.252483 0.831568 8 1 0 -0.050269 1.234352 -0.910238 9 6 0 -1.863860 0.612532 0.003069 10 6 0 2.614954 0.473532 0.025320 11 1 0 3.686310 0.409567 0.040544 12 1 0 2.203878 1.463941 0.032286 13 6 0 -2.627999 -0.466129 0.023875 14 1 0 -3.698442 -0.385544 0.017076 15 1 0 -2.230964 -1.461835 0.052053 16 1 0 -2.334862 1.580993 0.009704 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3718788 1.6668099 1.4801638 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 216.8696701487 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= 7.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000607 -0.000060 0.000584 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.688863499 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000090779 -0.000645707 -0.000066435 2 1 0.000002307 0.000010564 0.000027715 3 6 -0.000248439 0.000604481 0.000081504 4 6 0.000400357 -0.000602664 -0.002251073 5 1 0.000005162 0.000089917 -0.000020584 6 1 0.000588622 -0.000168125 -0.000004831 7 1 -0.000113100 -0.000083634 -0.000088208 8 1 0.000133407 -0.000183436 0.000230624 9 6 0.002468560 -0.005300324 -0.000387708 10 6 0.000107296 -0.000043724 0.000057745 11 1 -0.000016445 0.000075788 -0.000025629 12 1 0.000137014 0.000028299 0.000120713 13 6 -0.003256221 0.007083318 0.000657197 14 1 0.000045231 0.000321410 -0.001373116 15 1 -0.000639528 -0.000340233 0.001533887 16 1 0.000476556 -0.000845929 0.001508199 ------------------------------------------------------------------- Cartesian Forces: Max 0.007083318 RMS 0.001518358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008012961 RMS 0.001161893 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 1 2 3 4 DE= -7.44D-04 DEPred=-1.02D-03 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5303D-01 Trust test= 7.33D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00592 0.00636 0.01246 0.01683 Eigenvalues --- 0.02092 0.02680 0.03194 0.03195 0.03764 Eigenvalues --- 0.03824 0.05275 0.05432 0.09696 0.09755 Eigenvalues --- 0.12907 0.13048 0.15047 0.16000 0.16000 Eigenvalues --- 0.16002 0.16061 0.16118 0.21115 0.22016 Eigenvalues --- 0.22124 0.28101 0.29879 0.31041 0.35047 Eigenvalues --- 0.35207 0.35291 0.35523 0.36378 0.36757 Eigenvalues --- 0.36802 0.36897 0.37151 0.37230 0.58211 Eigenvalues --- 0.62818 0.77853 RFO step: Lambda=-3.74402008D-04 EMin= 2.48250022D-03 Quartic linear search produced a step of -0.20246. Iteration 1 RMS(Cart)= 0.04892364 RMS(Int)= 0.00051896 Iteration 2 RMS(Cart)= 0.00119702 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03504 -0.00002 -0.00015 0.00024 0.00009 2.03513 R2 2.86266 -0.00032 -0.00026 -0.00017 -0.00042 2.86223 R3 2.48772 0.00000 0.00012 -0.00022 -0.00010 2.48762 R4 2.90077 -0.00032 -0.00024 -0.00080 -0.00104 2.89972 R5 2.05356 -0.00002 0.00007 -0.00018 -0.00012 2.05344 R6 2.05336 0.00013 -0.00004 0.00019 0.00015 2.05351 R7 2.05386 0.00001 -0.00009 0.00035 0.00027 2.05413 R8 2.05329 0.00009 0.00034 -0.00037 -0.00003 2.05326 R9 2.86222 -0.00104 0.00048 -0.00213 -0.00165 2.86057 R10 2.49834 -0.00801 -0.01058 0.00129 -0.00929 2.48905 R11 2.03512 0.00001 -0.00081 0.00184 0.00102 2.03615 R12 2.02838 0.00003 0.00000 0.00006 0.00006 2.02844 R13 2.02645 0.00013 -0.00008 0.00037 0.00029 2.02674 R14 2.02861 -0.00016 -0.00001 -0.00006 -0.00006 2.02855 R15 2.02638 0.00026 -0.00059 0.00144 0.00085 2.02723 A1 1.99013 0.00033 -0.00077 0.00225 0.00148 1.99161 A2 2.07125 0.00032 0.00020 0.00052 0.00072 2.07197 A3 2.22181 -0.00065 0.00057 -0.00277 -0.00220 2.21961 A4 2.00096 0.00046 -0.00229 0.00535 0.00306 2.00403 A5 1.88936 -0.00002 0.00067 -0.00068 -0.00001 1.88936 A6 1.88801 0.00010 0.00040 0.00004 0.00044 1.88845 A7 1.90804 -0.00020 0.00062 -0.00147 -0.00085 1.90718 A8 1.90920 -0.00039 0.00071 -0.00310 -0.00239 1.90681 A9 1.86329 0.00003 0.00003 -0.00048 -0.00045 1.86284 A10 1.90551 0.00026 -0.00057 0.00222 0.00165 1.90715 A11 1.90755 0.00047 -0.00042 -0.00027 -0.00070 1.90686 A12 2.00838 -0.00147 0.00099 -0.00235 -0.00136 2.00701 A13 1.85987 -0.00007 0.00036 -0.00001 0.00035 1.86022 A14 1.88607 0.00085 -0.00198 0.00736 0.00538 1.89145 A15 1.89075 0.00006 0.00157 -0.00677 -0.00520 1.88554 A16 2.22903 -0.00281 0.00184 -0.00236 -0.00053 2.22850 A17 1.98176 0.00228 0.00070 0.00091 0.00160 1.98336 A18 2.07239 0.00054 -0.00254 0.00146 -0.00108 2.07131 A19 2.11289 0.00015 0.00008 0.00047 0.00054 2.11343 A20 2.14661 -0.00017 -0.00005 -0.00058 -0.00063 2.14598 A21 2.02369 0.00002 -0.00003 0.00011 0.00008 2.02377 A22 2.11180 0.00019 -0.00193 0.00443 0.00250 2.11430 A23 2.14601 -0.00041 -0.00117 0.00248 0.00131 2.14731 A24 2.02537 0.00022 0.00310 -0.00690 -0.00380 2.02157 D1 -3.13427 0.00001 -0.00036 -0.00484 -0.00520 -3.13947 D2 1.01401 -0.00003 -0.00010 -0.00607 -0.00618 1.00783 D3 -0.99888 -0.00010 -0.00069 -0.00518 -0.00587 -1.00476 D4 0.00713 -0.00003 -0.00021 -0.00672 -0.00693 0.00020 D5 -2.12777 -0.00007 0.00005 -0.00795 -0.00791 -2.13568 D6 2.14252 -0.00014 -0.00054 -0.00706 -0.00760 2.13492 D7 0.00045 -0.00005 0.00016 -0.00177 -0.00161 -0.00116 D8 -3.14099 -0.00010 0.00006 -0.00267 -0.00261 3.13959 D9 -3.14095 -0.00001 0.00000 0.00018 0.00019 -3.14076 D10 0.00080 -0.00006 -0.00009 -0.00071 -0.00081 -0.00001 D11 -0.97740 -0.00021 -0.00929 -0.04966 -0.05895 -1.03635 D12 1.05071 0.00012 -0.00941 -0.04858 -0.05799 0.99271 D13 -3.10110 -0.00049 -0.00696 -0.05933 -0.06629 3.11580 D14 1.14735 -0.00006 -0.00955 -0.04793 -0.05748 1.08987 D15 -3.10773 0.00026 -0.00967 -0.04685 -0.05652 3.11894 D16 -0.97635 -0.00034 -0.00722 -0.05760 -0.06482 -1.04116 D17 -3.10126 -0.00037 -0.00875 -0.05110 -0.05985 3.12207 D18 -1.07316 -0.00004 -0.00887 -0.05003 -0.05889 -1.13205 D19 1.05822 -0.00064 -0.00642 -0.06077 -0.06719 0.99103 D20 -0.00823 -0.00002 -0.00450 -0.00226 -0.00676 -0.01499 D21 3.13163 0.00013 -0.00568 0.00723 0.00156 3.13319 D22 -2.14241 0.00001 -0.00293 -0.00913 -0.01207 -2.15448 D23 0.99745 0.00015 -0.00411 0.00036 -0.00375 0.99370 D24 2.13219 -0.00038 -0.00313 -0.00944 -0.01257 2.11962 D25 -1.01114 -0.00024 -0.00431 0.00005 -0.00425 -1.01539 D26 -3.11090 -0.00114 -0.00122 -0.03500 -0.03623 3.13606 D27 0.03497 -0.00132 -0.00331 -0.03832 -0.04164 -0.00667 D28 0.03251 -0.00129 0.00000 -0.04493 -0.04492 -0.01241 D29 -3.10481 -0.00148 -0.00209 -0.04824 -0.05033 3.12804 Item Value Threshold Converged? Maximum Force 0.008013 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.170151 0.001800 NO RMS Displacement 0.048922 0.001200 NO Predicted change in Energy=-2.142657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027696 -0.968394 -0.253752 2 1 0 -2.730444 -1.748644 -0.492834 3 6 0 -0.589892 -1.436410 -0.165545 4 6 0 0.425227 -0.337958 0.177281 5 1 0 -0.320646 -1.889739 -1.115692 6 1 0 -0.534039 -2.222175 0.582988 7 1 0 0.383570 0.438706 -0.582076 8 1 0 0.142743 0.130665 1.115983 9 6 0 1.858844 -0.807951 0.300910 10 6 0 -2.478761 0.254631 -0.070339 11 1 0 -3.525046 0.478315 -0.156667 12 1 0 -1.840376 1.081731 0.171816 13 6 0 2.318594 -2.034712 0.164660 14 1 0 3.364824 -2.250403 0.270491 15 1 0 1.688119 -2.874495 -0.054638 16 1 0 2.553838 -0.018205 0.533838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076943 0.000000 3 C 1.514629 2.187824 0.000000 4 C 2.569060 3.520987 1.534468 0.000000 5 H 2.122695 2.492987 1.086636 2.153167 0.000000 6 H 2.122053 2.491148 1.086668 2.152920 1.744008 7 H 2.811037 3.806514 2.153413 1.086998 2.490446 8 H 2.791936 3.791477 2.152856 1.086539 3.045838 9 C 3.929196 4.751473 2.570768 1.513748 2.815529 10 C 1.316392 2.062754 2.537028 2.974160 3.216915 11 H 2.084334 2.388252 3.504480 4.047528 4.098242 12 H 2.102192 3.040560 2.831706 2.673669 3.577274 13 C 4.494701 5.099698 2.987690 2.542434 2.936989 14 H 5.567553 6.163337 4.061094 3.508185 3.954019 15 H 4.180927 4.580749 2.696242 2.843009 2.476028 16 H 4.744851 5.654389 3.519017 2.181825 3.806080 6 7 8 9 10 6 H 0.000000 7 H 3.046255 0.000000 8 H 2.505589 1.742495 0.000000 9 C 2.793831 2.123735 2.119043 0.000000 10 C 3.216107 2.913537 2.880106 4.481263 0.000000 11 H 4.097055 3.931898 3.897842 5.554289 1.073405 12 H 3.576503 2.434702 2.393479 4.155934 1.072507 13 C 2.889232 3.227960 3.213751 1.317147 5.320802 14 H 3.911469 4.104394 4.094648 2.085562 6.367012 15 H 2.402099 3.599630 3.576245 2.103846 5.211004 16 H 3.794059 2.482759 2.484840 1.077484 5.076074 11 12 13 14 15 11 H 0.000000 12 H 1.819375 0.000000 13 C 6.369198 5.197047 0.000000 14 H 7.422848 6.181178 1.073461 0.000000 15 H 6.199100 5.305967 1.072766 1.818389 0.000000 16 H 6.138091 4.544231 2.063476 2.389510 3.042066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.869460 -0.612255 0.000990 2 1 0 2.355243 -1.573410 0.002473 3 6 0 0.356657 -0.683554 0.022104 4 6 0 -0.352497 0.677207 0.017341 5 1 0 0.054555 -1.242370 0.903715 6 1 0 0.031963 -1.259832 -0.840059 7 1 0 -0.042981 1.246129 0.890321 8 1 0 -0.032663 1.244894 -0.852143 9 6 0 -1.864698 0.610303 0.003009 10 6 0 2.614398 0.472874 -0.020236 11 1 0 3.685831 0.409491 -0.034783 12 1 0 2.202683 1.463197 -0.024910 13 6 0 -2.622823 -0.466513 -0.021270 14 1 0 -3.693660 -0.391555 -0.024330 15 1 0 -2.223958 -1.462194 -0.040093 16 1 0 -2.339996 1.577275 0.008187 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3901969 1.6690942 1.4821461 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 217.0107442912 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= 7.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000267 -0.000055 -0.000213 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689015696 A.U. after 11 cycles NFock= 11 Conv=0.17D-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 0.000126939 -0.000233998 0.000056000 2 1 0.000143939 0.000045245 -0.000100024 3 6 -0.000210733 -0.000127158 0.000085896 4 6 -0.000374011 -0.000363529 0.000358691 5 1 0.000319803 -0.000209825 0.000033111 6 1 0.000012075 -0.000049247 0.000009928 7 1 0.000168827 -0.000264948 0.000016952 8 1 -0.000274897 0.000030456 0.000203108 9 6 0.001233947 0.000497786 0.000309000 10 6 -0.000007287 0.000104208 0.000021766 11 1 -0.000001048 0.000058068 0.000014967 12 1 0.000080310 -0.000006213 -0.000084156 13 6 -0.001128471 0.000480363 -0.000148523 14 1 -0.000078087 0.000157143 0.000467036 15 1 -0.000266448 0.000346056 -0.000561250 16 1 0.000255144 -0.000464407 -0.000682501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233947 RMS 0.000349529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423555 RMS 0.000485712 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.52D-04 DEPred=-2.14D-04 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1453D-01 Trust test= 7.10D-01 RLast= 2.05D-01 DXMaxT set to 6.15D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00593 0.00634 0.01264 0.01684 Eigenvalues --- 0.02092 0.03056 0.03194 0.03227 0.03805 Eigenvalues --- 0.04190 0.05270 0.05428 0.09702 0.09755 Eigenvalues --- 0.13051 0.13185 0.15040 0.15995 0.16000 Eigenvalues --- 0.16001 0.16082 0.16102 0.21396 0.21656 Eigenvalues --- 0.22098 0.28123 0.30012 0.31055 0.35045 Eigenvalues --- 0.35210 0.35315 0.35543 0.36382 0.36801 Eigenvalues --- 0.36849 0.36890 0.37128 0.37229 0.52155 Eigenvalues --- 0.62820 0.77978 RFO step: Lambda=-5.93309142D-05 EMin= 2.86513622D-03 Quartic linear search produced a step of -0.24092. Iteration 1 RMS(Cart)= 0.02892488 RMS(Int)= 0.00017389 Iteration 2 RMS(Cart)= 0.00040699 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03513 -0.00010 -0.00002 -0.00015 -0.00017 2.03496 R2 2.86223 -0.00033 0.00010 -0.00090 -0.00079 2.86144 R3 2.48762 0.00011 0.00002 0.00008 0.00010 2.48772 R4 2.89972 -0.00002 0.00025 -0.00001 0.00024 2.89997 R5 2.05344 0.00014 0.00003 0.00014 0.00017 2.05362 R6 2.05351 0.00004 -0.00004 0.00001 -0.00003 2.05348 R7 2.05413 -0.00021 -0.00006 -0.00036 -0.00042 2.05371 R8 2.05326 0.00026 0.00001 0.00045 0.00046 2.05372 R9 2.86057 -0.00035 0.00040 -0.00013 0.00027 2.86084 R10 2.48905 -0.00141 0.00224 -0.00341 -0.00117 2.48788 R11 2.03615 -0.00032 -0.00025 -0.00037 -0.00061 2.03554 R12 2.02844 0.00001 -0.00002 0.00005 0.00004 2.02848 R13 2.02674 0.00002 -0.00007 0.00017 0.00010 2.02685 R14 2.02855 -0.00006 0.00002 -0.00018 -0.00017 2.02838 R15 2.02723 0.00000 -0.00021 -0.00014 -0.00034 2.02689 A1 1.99161 0.00007 -0.00036 0.00083 0.00047 1.99208 A2 2.07197 0.00023 -0.00017 0.00110 0.00093 2.07290 A3 2.21961 -0.00030 0.00053 -0.00193 -0.00140 2.21821 A4 2.00403 -0.00027 -0.00074 0.00056 -0.00017 2.00385 A5 1.88936 0.00019 0.00000 0.00061 0.00062 1.88997 A6 1.88845 0.00017 -0.00011 0.00096 0.00086 1.88931 A7 1.90718 -0.00005 0.00021 -0.00117 -0.00096 1.90622 A8 1.90681 0.00007 0.00057 -0.00044 0.00013 1.90695 A9 1.86284 -0.00010 0.00011 -0.00059 -0.00048 1.86236 A10 1.90715 0.00042 -0.00040 -0.00026 -0.00066 1.90650 A11 1.90686 0.00010 0.00017 -0.00050 -0.00033 1.90653 A12 2.00701 -0.00117 0.00033 -0.00166 -0.00133 2.00568 A13 1.86022 -0.00006 -0.00009 0.00108 0.00100 1.86122 A14 1.89145 0.00006 -0.00130 -0.00034 -0.00164 1.88981 A15 1.88554 0.00073 0.00125 0.00190 0.00316 1.88870 A16 2.22850 -0.00242 0.00013 -0.00695 -0.00683 2.22167 A17 1.98336 0.00172 -0.00039 0.00683 0.00643 1.98979 A18 2.07131 0.00070 0.00026 0.00016 0.00041 2.07172 A19 2.11343 0.00013 -0.00013 0.00080 0.00067 2.11410 A20 2.14598 -0.00013 0.00015 -0.00087 -0.00072 2.14526 A21 2.02377 0.00001 -0.00002 0.00008 0.00006 2.02383 A22 2.11430 -0.00001 -0.00060 0.00038 -0.00022 2.11409 A23 2.14731 -0.00043 -0.00032 -0.00088 -0.00119 2.14612 A24 2.02157 0.00044 0.00092 0.00049 0.00141 2.02298 D1 -3.13947 -0.00007 0.00125 -0.00215 -0.00089 -3.14036 D2 1.00783 0.00004 0.00149 -0.00148 0.00001 1.00784 D3 -1.00476 -0.00003 0.00142 -0.00161 -0.00019 -1.00495 D4 0.00020 0.00001 0.00167 0.00039 0.00206 0.00226 D5 -2.13568 0.00012 0.00190 0.00106 0.00296 -2.13272 D6 2.13492 0.00005 0.00183 0.00093 0.00276 2.13768 D7 -0.00116 0.00004 0.00039 0.00107 0.00146 0.00030 D8 3.13959 0.00012 0.00063 0.00230 0.00293 -3.14067 D9 -3.14076 -0.00004 -0.00005 -0.00156 -0.00161 3.14082 D10 -0.00001 0.00004 0.00019 -0.00034 -0.00014 -0.00015 D11 -1.03635 -0.00007 0.01420 0.01951 0.03371 -1.00264 D12 0.99271 0.00015 0.01397 0.02038 0.03435 1.02707 D13 3.11580 0.00036 0.01597 0.02133 0.03730 -3.13009 D14 1.08987 -0.00004 0.01385 0.01981 0.03366 1.12353 D15 3.11894 0.00017 0.01362 0.02068 0.03430 -3.12995 D16 -1.04116 0.00038 0.01562 0.02163 0.03725 -1.00392 D17 3.12207 -0.00015 0.01442 0.01820 0.03262 -3.12850 D18 -1.13205 0.00006 0.01419 0.01907 0.03326 -1.09880 D19 0.99103 0.00027 0.01619 0.02001 0.03620 1.02723 D20 -0.01499 0.00012 0.00163 0.00868 0.01031 -0.00468 D21 3.13319 -0.00005 -0.00038 0.00240 0.00202 3.13521 D22 -2.15448 0.00034 0.00291 0.01042 0.01334 -2.14114 D23 0.99370 0.00016 0.00090 0.00414 0.00504 0.99874 D24 2.11962 0.00001 0.00303 0.00834 0.01137 2.13099 D25 -1.01539 -0.00017 0.00102 0.00206 0.00308 -1.01231 D26 3.13606 0.00029 0.00873 -0.00963 -0.00089 3.13517 D27 -0.00667 0.00039 0.01003 -0.00896 0.00108 -0.00559 D28 -0.01241 0.00048 0.01082 -0.00305 0.00776 -0.00465 D29 3.12804 0.00058 0.01213 -0.00238 0.00974 3.13778 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.083122 0.001800 NO RMS Displacement 0.028953 0.001200 NO Predicted change in Energy=-4.737015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.025617 -0.970924 -0.253126 2 1 0 -2.727221 -1.752169 -0.491923 3 6 0 -0.590907 -1.441151 -0.137714 4 6 0 0.422112 -0.340222 0.203947 5 1 0 -0.308438 -1.908037 -1.077503 6 1 0 -0.547112 -2.216851 0.622014 7 1 0 0.368589 0.441713 -0.548909 8 1 0 0.146568 0.118922 1.149653 9 6 0 1.859406 -0.804905 0.304528 10 6 0 -2.473914 0.256752 -0.095401 11 1 0 -3.517674 0.484187 -0.200653 12 1 0 -1.834689 1.084603 0.142169 13 6 0 2.315673 -2.028493 0.137505 14 1 0 3.362703 -2.247290 0.226855 15 1 0 1.680884 -2.861568 -0.093727 16 1 0 2.558498 -0.019601 0.538709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076854 0.000000 3 C 1.514209 2.187701 0.000000 4 C 2.568673 3.520813 1.534596 0.000000 5 H 2.122848 2.493533 1.086727 2.152641 0.000000 6 H 2.122306 2.491919 1.086653 2.153117 1.743757 7 H 2.795577 3.794786 2.152879 1.086774 2.501820 8 H 2.806054 3.801896 2.152907 1.086783 3.045622 9 C 3.928351 4.750661 2.569906 1.513889 2.797581 10 C 1.316447 2.063288 2.535819 2.972028 3.215605 11 H 2.084786 2.389757 3.503834 4.045401 4.097657 12 H 2.101880 3.040717 2.829268 2.669661 3.573924 13 C 4.485293 5.089530 2.978074 2.537764 2.894256 14 H 5.558191 6.152150 4.051395 3.504926 3.910719 15 H 4.163904 4.562971 2.679655 2.833779 2.415458 16 H 4.748277 5.657103 3.520952 2.186094 3.794425 6 7 8 9 10 6 H 0.000000 7 H 3.045904 0.000000 8 H 2.493076 1.743158 0.000000 9 C 2.808152 2.122485 2.121675 0.000000 10 C 3.216514 2.884389 2.904493 4.479365 0.000000 11 H 4.098369 3.902067 3.922169 5.552473 1.073425 12 H 3.575990 2.396941 2.423415 4.152461 1.072560 13 C 2.909599 3.219351 3.215720 1.316528 5.311942 14 H 3.929851 4.098447 4.098053 2.084805 6.359258 15 H 2.427326 3.583430 3.575394 2.102461 5.194830 16 H 3.805215 2.488258 2.491957 1.077160 5.079728 11 12 13 14 15 11 H 0.000000 12 H 1.819469 0.000000 13 C 6.360491 5.188149 0.000000 14 H 7.415074 6.174266 1.073372 0.000000 15 H 6.183083 5.290289 1.072586 1.818963 0.000000 16 H 6.141688 4.547154 2.062904 2.388848 3.040881 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867233 -0.613001 0.000696 2 1 0 2.352327 -1.574406 0.001304 3 6 0 0.354640 -0.682647 -0.005767 4 6 0 -0.352731 0.679191 -0.008425 5 1 0 0.035672 -1.249725 0.864668 6 1 0 0.043828 -1.249703 -0.879070 7 1 0 -0.031474 1.251185 0.858002 8 1 0 -0.042958 1.241855 -0.885093 9 6 0 -1.865115 0.612365 0.000905 10 6 0 2.612062 0.472462 0.006527 11 1 0 3.683663 0.410129 0.011536 12 1 0 2.199395 1.462457 0.007169 13 6 0 -2.615751 -0.469192 0.005922 14 1 0 -3.686892 -0.401161 0.018393 15 1 0 -2.209253 -1.461738 -0.001243 16 1 0 -2.346340 1.576044 0.005187 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3739991 1.6737454 1.4853395 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 217.1275094071 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= 7.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000049 -0.000186 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689061416 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000099662 0.000037309 -0.000056950 2 1 0.000059696 0.000016225 0.000056755 3 6 0.000077258 -0.000207596 -0.000066291 4 6 -0.000180839 0.000144376 0.000370761 5 1 -0.000025513 -0.000045489 -0.000010689 6 1 0.000153486 -0.000121532 0.000004333 7 1 0.000147927 -0.000112877 -0.000048088 8 1 -0.000178793 0.000078871 -0.000017409 9 6 0.000440210 0.000286950 -0.000138552 10 6 -0.000055684 0.000078287 -0.000007455 11 1 0.000011285 0.000012307 0.000017284 12 1 -0.000025262 -0.000043451 0.000042600 13 6 -0.000303327 -0.000077386 -0.000074502 14 1 0.000003554 -0.000002316 0.000278945 15 1 -0.000128538 0.000118583 -0.000183045 16 1 -0.000095121 -0.000162263 -0.000167697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440210 RMS 0.000144423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000819298 RMS 0.000183117 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.57D-05 DEPred=-4.74D-05 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.0335D+00 3.2376D-01 Trust test= 9.65D-01 RLast= 1.08D-01 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00404 0.00586 0.00639 0.01347 0.01719 Eigenvalues --- 0.02123 0.03145 0.03199 0.03228 0.03812 Eigenvalues --- 0.04092 0.05263 0.05419 0.09664 0.09702 Eigenvalues --- 0.13022 0.13055 0.14821 0.15807 0.16000 Eigenvalues --- 0.16001 0.16009 0.16102 0.21209 0.21532 Eigenvalues --- 0.22104 0.27942 0.28808 0.31006 0.35043 Eigenvalues --- 0.35209 0.35275 0.35507 0.36363 0.36488 Eigenvalues --- 0.36802 0.36894 0.37157 0.37246 0.43060 Eigenvalues --- 0.62823 0.75499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.14449447D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96559 0.03441 Iteration 1 RMS(Cart)= 0.00984126 RMS(Int)= 0.00003254 Iteration 2 RMS(Cart)= 0.00005024 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03496 -0.00006 0.00001 -0.00019 -0.00018 2.03478 R2 2.86144 -0.00006 0.00003 -0.00041 -0.00038 2.86106 R3 2.48772 0.00007 0.00000 0.00012 0.00012 2.48784 R4 2.89997 0.00001 -0.00001 0.00021 0.00020 2.90017 R5 2.05362 0.00002 -0.00001 0.00005 0.00004 2.05366 R6 2.05348 0.00010 0.00000 0.00016 0.00016 2.05364 R7 2.05371 -0.00006 0.00001 -0.00025 -0.00024 2.05347 R8 2.05372 0.00006 -0.00002 0.00027 0.00025 2.05397 R9 2.86084 -0.00015 -0.00001 0.00039 0.00039 2.86122 R10 2.48788 -0.00019 0.00004 0.00000 0.00004 2.48792 R11 2.03554 -0.00022 0.00002 -0.00061 -0.00059 2.03495 R12 2.02848 -0.00001 0.00000 -0.00001 -0.00001 2.02847 R13 2.02685 -0.00004 0.00000 -0.00004 -0.00004 2.02681 R14 2.02838 0.00003 0.00001 0.00003 0.00004 2.02842 R15 2.02689 0.00002 0.00001 -0.00021 -0.00020 2.02669 A1 1.99208 -0.00006 -0.00002 0.00006 0.00004 1.99212 A2 2.07290 0.00001 -0.00003 0.00038 0.00034 2.07324 A3 2.21821 0.00006 0.00005 -0.00043 -0.00038 2.21783 A4 2.00385 -0.00016 0.00001 -0.00025 -0.00025 2.00361 A5 1.88997 0.00006 -0.00002 0.00048 0.00046 1.89043 A6 1.88931 0.00011 -0.00003 0.00055 0.00052 1.88983 A7 1.90622 0.00007 0.00003 0.00004 0.00007 1.90629 A8 1.90695 -0.00001 0.00000 -0.00034 -0.00034 1.90660 A9 1.86236 -0.00006 0.00002 -0.00050 -0.00049 1.86187 A10 1.90650 0.00025 0.00002 -0.00009 -0.00007 1.90643 A11 1.90653 0.00011 0.00001 -0.00031 -0.00030 1.90623 A12 2.00568 -0.00072 0.00005 -0.00152 -0.00147 2.00421 A13 1.86122 -0.00007 -0.00003 0.00057 0.00054 1.86176 A14 1.88981 0.00014 0.00006 -0.00077 -0.00071 1.88910 A15 1.88870 0.00034 -0.00011 0.00227 0.00217 1.89087 A16 2.22167 -0.00082 0.00023 -0.00354 -0.00330 2.21837 A17 1.98979 0.00045 -0.00022 0.00298 0.00276 1.99255 A18 2.07172 0.00037 -0.00001 0.00056 0.00055 2.07227 A19 2.11410 0.00003 -0.00002 0.00042 0.00039 2.11449 A20 2.14526 -0.00002 0.00002 -0.00040 -0.00038 2.14488 A21 2.02383 -0.00001 0.00000 -0.00001 -0.00002 2.02381 A22 2.11409 0.00004 0.00001 0.00032 0.00032 2.11441 A23 2.14612 -0.00020 0.00004 -0.00066 -0.00062 2.14550 A24 2.02298 0.00015 -0.00005 0.00034 0.00029 2.02327 D1 -3.14036 0.00002 0.00003 -0.00229 -0.00226 3.14056 D2 1.00784 0.00000 0.00000 -0.00253 -0.00253 1.00531 D3 -1.00495 -0.00002 0.00001 -0.00248 -0.00247 -1.00742 D4 0.00226 -0.00002 -0.00007 -0.00376 -0.00383 -0.00157 D5 -2.13272 -0.00004 -0.00010 -0.00400 -0.00410 -2.13682 D6 2.13768 -0.00006 -0.00009 -0.00395 -0.00404 2.13363 D7 0.00030 -0.00001 -0.00005 -0.00052 -0.00057 -0.00027 D8 -3.14067 -0.00007 -0.00010 -0.00174 -0.00184 3.14068 D9 3.14082 0.00003 0.00006 0.00101 0.00107 -3.14130 D10 -0.00015 -0.00002 0.00000 -0.00021 -0.00020 -0.00036 D11 -1.00264 -0.00014 -0.00116 -0.01197 -0.01313 -1.01577 D12 1.02707 -0.00003 -0.00118 -0.01151 -0.01269 1.01438 D13 -3.13009 0.00000 -0.00128 -0.00984 -0.01112 -3.14121 D14 1.12353 -0.00012 -0.00116 -0.01149 -0.01265 1.11089 D15 -3.12995 -0.00001 -0.00118 -0.01102 -0.01221 3.14103 D16 -1.00392 0.00002 -0.00128 -0.00935 -0.01064 -1.01456 D17 -3.12850 -0.00016 -0.00112 -0.01226 -0.01338 3.14131 D18 -1.09880 -0.00005 -0.00114 -0.01180 -0.01294 -1.11174 D19 1.02723 -0.00002 -0.00125 -0.01013 -0.01137 1.01586 D20 -0.00468 -0.00002 -0.00035 0.00220 0.00185 -0.00283 D21 3.13521 0.00004 -0.00007 0.00471 0.00464 3.13985 D22 -2.14114 0.00006 -0.00046 0.00394 0.00348 -2.13766 D23 0.99874 0.00012 -0.00017 0.00645 0.00628 1.00502 D24 2.13099 -0.00011 -0.00039 0.00248 0.00209 2.13308 D25 -1.01231 -0.00005 -0.00011 0.00499 0.00489 -1.00742 D26 3.13517 0.00027 0.00003 0.00987 0.00990 -3.13812 D27 -0.00559 0.00019 -0.00004 0.00644 0.00640 0.00081 D28 -0.00465 0.00020 -0.00027 0.00725 0.00699 0.00233 D29 3.13778 0.00013 -0.00034 0.00383 0.00349 3.14127 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.035315 0.001800 NO RMS Displacement 0.009843 0.001200 NO Predicted change in Energy=-9.890556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024141 -0.972124 -0.253108 2 1 0 -2.724676 -1.753925 -0.492791 3 6 0 -0.588178 -1.439423 -0.144214 4 6 0 0.423601 -0.336641 0.195613 5 1 0 -0.308016 -1.904270 -1.085730 6 1 0 -0.539149 -2.216425 0.613982 7 1 0 0.374647 0.440060 -0.562768 8 1 0 0.143017 0.128614 1.136993 9 6 0 1.859979 -0.803017 0.304195 10 6 0 -2.474529 0.253783 -0.087270 11 1 0 -3.519090 0.479875 -0.187298 12 1 0 -1.836054 1.081316 0.153310 13 6 0 2.311230 -2.029228 0.142700 14 1 0 3.355664 -2.254508 0.245543 15 1 0 1.673766 -2.858584 -0.093988 16 1 0 2.560789 -0.020537 0.541254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076759 0.000000 3 C 1.514007 2.187473 0.000000 4 C 2.568391 3.520546 1.534702 0.000000 5 H 2.123026 2.492874 1.086750 2.152804 0.000000 6 H 2.122577 2.493066 1.086737 2.153023 1.743527 7 H 2.800774 3.797929 2.152830 1.086648 2.497078 8 H 2.800104 3.797870 2.152877 1.086916 3.045743 9 C 3.927540 4.749576 2.568960 1.514093 2.800867 10 C 1.316510 2.063471 2.535451 2.971159 3.216814 11 H 2.085067 2.390457 3.503685 4.044519 4.099064 12 H 2.101706 3.040672 2.828399 2.668039 3.575450 13 C 4.479909 5.083305 2.972669 2.535901 2.895705 14 H 5.552970 6.145425 4.046006 3.503955 3.913759 15 H 4.154343 4.552538 2.670754 2.829660 2.412826 16 H 4.749538 5.657739 3.521235 2.187912 3.798101 6 7 8 9 10 6 H 0.000000 7 H 3.045763 0.000000 8 H 2.497618 1.743514 0.000000 9 C 2.801696 2.122046 2.123546 0.000000 10 C 3.215490 2.894582 2.892411 4.478619 0.000000 11 H 4.097821 3.912001 3.910008 5.551735 1.073420 12 H 3.573412 2.410638 2.406657 4.151402 1.072539 13 C 2.895136 3.216431 3.216528 1.316550 5.307403 14 H 3.912386 4.098845 4.098177 2.085028 6.355584 15 H 2.410514 3.576104 3.575172 2.102042 5.186060 16 H 3.799582 2.492034 2.494548 1.076850 5.081803 11 12 13 14 15 11 H 0.000000 12 H 1.819438 0.000000 13 C 6.355874 5.184165 0.000000 14 H 7.411238 6.171723 1.073392 0.000000 15 H 6.174121 5.282310 1.072480 1.819058 0.000000 16 H 6.143788 4.549374 2.062999 2.389539 3.040535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865709 -0.613477 0.000733 2 1 0 2.349970 -1.575194 0.001997 3 6 0 0.353245 -0.681814 0.000811 4 6 0 -0.352673 0.680900 0.000456 5 1 0 0.037061 -1.248336 0.872650 6 1 0 0.037616 -1.248857 -0.870876 7 1 0 -0.037181 1.247639 0.872280 8 1 0 -0.035963 1.247678 -0.871234 9 6 0 -1.865264 0.613475 0.001058 10 6 0 2.611110 0.471683 -0.001248 11 1 0 3.682713 0.409262 -0.001368 12 1 0 2.198556 1.461700 -0.003411 13 6 0 -2.611929 -0.470863 -0.001136 14 1 0 -3.683423 -0.407121 -0.003632 15 1 0 -2.201147 -1.461554 -0.002960 16 1 0 -2.349395 1.575359 0.002510 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3621186 1.6762201 1.4870607 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 217.1818473309 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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000249 0.000025 -0.000054 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689069540 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 0.000029755 0.000128277 0.000026879 2 1 -0.000001612 0.000004842 -0.000030061 3 6 0.000141997 -0.000193416 -0.000017594 4 6 -0.000009187 0.000251991 -0.000042227 5 1 -0.000039265 -0.000014114 -0.000004360 6 1 0.000021657 -0.000023315 0.000005703 7 1 -0.000103493 0.000081876 -0.000042054 8 1 0.000159635 -0.000063979 -0.000067862 9 6 0.000033238 -0.000226974 0.000159946 10 6 -0.000037139 -0.000005167 0.000036621 11 1 0.000010171 -0.000017370 -0.000003278 12 1 -0.000028203 -0.000000192 -0.000048428 13 6 -0.000035516 -0.000030514 0.000182668 14 1 0.000047528 0.000068925 -0.000148054 15 1 -0.000072771 0.000012627 -0.000021187 16 1 -0.000116796 0.000026501 0.000013287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251991 RMS 0.000087540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000244048 RMS 0.000067539 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.12D-06 DEPred=-9.89D-06 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 1.0335D+00 1.2584D-01 Trust test= 8.21D-01 RLast= 4.19D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00395 0.00577 0.00637 0.01369 0.01724 Eigenvalues --- 0.02242 0.03183 0.03202 0.03308 0.03820 Eigenvalues --- 0.04492 0.05264 0.05396 0.09661 0.09695 Eigenvalues --- 0.13015 0.13526 0.14751 0.15996 0.16000 Eigenvalues --- 0.16008 0.16021 0.16321 0.21042 0.22096 Eigenvalues --- 0.22542 0.25872 0.28389 0.31064 0.34871 Eigenvalues --- 0.35149 0.35248 0.35442 0.35742 0.36387 Eigenvalues --- 0.36804 0.36903 0.37154 0.37239 0.38781 Eigenvalues --- 0.62823 0.75414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.12841265D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84845 0.16251 -0.01096 Iteration 1 RMS(Cart)= 0.00157671 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03478 0.00000 0.00003 -0.00004 -0.00001 2.03476 R2 2.86106 0.00006 0.00005 0.00008 0.00013 2.86118 R3 2.48784 0.00000 -0.00002 0.00003 0.00001 2.48785 R4 2.90017 0.00003 -0.00003 0.00015 0.00012 2.90029 R5 2.05366 0.00000 0.00000 0.00001 0.00000 2.05366 R6 2.05364 0.00002 -0.00002 0.00009 0.00007 2.05370 R7 2.05347 0.00009 0.00003 0.00016 0.00020 2.05366 R8 2.05397 -0.00013 -0.00003 -0.00024 -0.00028 2.05370 R9 2.86122 -0.00008 -0.00006 -0.00003 -0.00008 2.86114 R10 2.48792 -0.00007 -0.00002 -0.00018 -0.00020 2.48772 R11 2.03495 -0.00005 0.00008 -0.00028 -0.00020 2.03475 R12 2.02847 -0.00001 0.00000 -0.00003 -0.00003 2.02844 R13 2.02681 -0.00003 0.00001 -0.00008 -0.00007 2.02673 R14 2.02842 0.00002 -0.00001 0.00006 0.00005 2.02847 R15 2.02669 0.00004 0.00003 0.00001 0.00004 2.02673 A1 1.99212 -0.00007 0.00000 -0.00028 -0.00028 1.99183 A2 2.07324 -0.00008 -0.00004 -0.00024 -0.00028 2.07296 A3 2.21783 0.00015 0.00004 0.00052 0.00056 2.21839 A4 2.00361 -0.00004 0.00004 -0.00027 -0.00024 2.00337 A5 1.89043 -0.00003 -0.00006 -0.00020 -0.00026 1.89017 A6 1.88983 0.00004 -0.00007 0.00036 0.00029 1.89012 A7 1.90629 0.00005 -0.00002 0.00034 0.00032 1.90661 A8 1.90660 -0.00001 0.00005 -0.00007 -0.00001 1.90659 A9 1.86187 -0.00001 0.00007 -0.00016 -0.00009 1.86178 A10 1.90643 0.00001 0.00000 0.00017 0.00017 1.90660 A11 1.90623 0.00016 0.00004 0.00037 0.00041 1.90664 A12 2.00421 -0.00024 0.00021 -0.00118 -0.00098 2.00324 A13 1.86176 -0.00004 -0.00007 0.00018 0.00011 1.86187 A14 1.88910 0.00018 0.00009 0.00099 0.00108 1.89018 A15 1.89087 -0.00005 -0.00029 -0.00044 -0.00073 1.89014 A16 2.21837 -0.00002 0.00043 -0.00055 -0.00012 2.21825 A17 1.99255 -0.00010 -0.00035 -0.00006 -0.00041 1.99214 A18 2.07227 0.00012 -0.00008 0.00061 0.00053 2.07280 A19 2.11449 -0.00004 -0.00005 -0.00009 -0.00014 2.11435 A20 2.14488 0.00004 0.00005 0.00012 0.00017 2.14505 A21 2.02381 0.00000 0.00000 -0.00003 -0.00003 2.02378 A22 2.11441 -0.00002 -0.00005 -0.00002 -0.00008 2.11433 A23 2.14550 -0.00006 0.00008 -0.00039 -0.00031 2.14519 A24 2.02327 0.00007 -0.00003 0.00042 0.00039 2.02366 D1 3.14056 0.00001 0.00033 -0.00016 0.00018 3.14074 D2 1.00531 -0.00001 0.00038 -0.00026 0.00012 1.00544 D3 -1.00742 0.00000 0.00037 -0.00016 0.00021 -1.00721 D4 -0.00157 0.00002 0.00060 0.00005 0.00066 -0.00091 D5 -2.13682 0.00000 0.00065 -0.00005 0.00060 -2.13622 D6 2.13363 0.00001 0.00064 0.00005 0.00069 2.13433 D7 -0.00027 0.00001 0.00010 0.00016 0.00026 -0.00001 D8 3.14068 0.00004 0.00031 0.00080 0.00111 -3.14140 D9 -3.14130 -0.00001 -0.00018 -0.00006 -0.00024 -3.14154 D10 -0.00036 0.00003 0.00003 0.00058 0.00061 0.00026 D11 -1.01577 0.00002 0.00236 -0.00205 0.00031 -1.01546 D12 1.01438 0.00007 0.00230 -0.00153 0.00077 1.01514 D13 -3.14121 -0.00004 0.00209 -0.00265 -0.00056 3.14142 D14 1.11089 0.00000 0.00229 -0.00225 0.00004 1.11093 D15 3.14103 0.00005 0.00223 -0.00173 0.00050 3.14153 D16 -1.01456 -0.00007 0.00202 -0.00284 -0.00082 -1.01538 D17 3.14131 0.00001 0.00239 -0.00228 0.00010 3.14141 D18 -1.11174 0.00006 0.00233 -0.00176 0.00056 -1.11117 D19 1.01586 -0.00006 0.00212 -0.00288 -0.00076 1.01510 D20 -0.00283 0.00001 -0.00017 0.00249 0.00232 -0.00051 D21 3.13985 -0.00002 -0.00068 0.00071 0.00002 3.13988 D22 -2.13766 0.00004 -0.00038 0.00233 0.00195 -2.13572 D23 1.00502 0.00000 -0.00090 0.00055 -0.00035 1.00467 D24 2.13308 0.00001 -0.00019 0.00182 0.00163 2.13471 D25 -1.00742 -0.00003 -0.00071 0.00004 -0.00067 -1.00809 D26 -3.13812 -0.00016 -0.00151 -0.00376 -0.00527 3.13980 D27 0.00081 -0.00001 -0.00096 0.00144 0.00049 0.00130 D28 0.00233 -0.00012 -0.00097 -0.00190 -0.00288 -0.00054 D29 3.14127 0.00003 -0.00042 0.00330 0.00287 -3.13904 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006650 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-1.369826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023595 -0.972163 -0.252616 2 1 0 -2.723813 -1.754337 -0.491975 3 6 0 -0.587554 -1.439331 -0.143262 4 6 0 0.423846 -0.336052 0.196366 5 1 0 -0.307451 -1.904508 -1.084634 6 1 0 -0.538307 -2.216121 0.615186 7 1 0 0.374739 0.440641 -0.562163 8 1 0 0.143724 0.129191 1.137721 9 6 0 1.859774 -0.803442 0.305909 10 6 0 -2.474707 0.253667 -0.088137 11 1 0 -3.519371 0.478937 -0.188751 12 1 0 -1.836826 1.082007 0.151067 13 6 0 2.310297 -2.029624 0.143025 14 1 0 3.355137 -2.254878 0.242024 15 1 0 1.672295 -2.857886 -0.096128 16 1 0 2.560672 -0.021136 0.542792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076751 0.000000 3 C 1.514073 2.187334 0.000000 4 C 2.568305 3.520384 1.534765 0.000000 5 H 2.122892 2.492509 1.086751 2.153094 0.000000 6 H 2.122874 2.493088 1.086772 2.153093 1.743498 7 H 2.800686 3.797878 2.153087 1.086751 2.497616 8 H 2.800588 3.798204 2.153126 1.086770 3.046039 9 C 3.926955 4.748693 2.568176 1.514049 2.800504 10 C 1.316516 2.063303 2.535868 2.971585 3.216787 11 H 2.084974 2.390056 3.503908 4.044933 4.098762 12 H 2.101775 3.040575 2.829215 2.669004 3.575643 13 C 4.478547 5.081464 2.971187 2.535692 2.894030 14 H 5.551647 6.143527 4.044549 3.503776 3.911180 15 H 4.152113 4.549756 2.668602 2.829104 2.409454 16 H 4.748961 5.656899 3.520408 2.187512 3.797596 6 7 8 9 10 6 H 0.000000 7 H 3.046012 0.000000 8 H 2.497739 1.743553 0.000000 9 C 2.800376 2.122880 2.122862 0.000000 10 C 3.216234 2.894651 2.893856 4.478892 0.000000 11 H 4.098341 3.912161 3.911537 5.551971 1.073403 12 H 3.574802 2.410616 2.409134 4.152559 1.072501 13 C 2.893486 3.216502 3.216200 1.316444 5.306893 14 H 3.911478 4.098208 4.098687 2.084912 6.355225 15 H 2.409272 3.575069 3.575128 2.101790 5.184539 16 H 3.798272 2.492482 2.493627 1.076742 5.082187 11 12 13 14 15 11 H 0.000000 12 H 1.819376 0.000000 13 C 6.355154 5.184684 0.000000 14 H 7.410680 6.172484 1.073420 0.000000 15 H 6.172225 5.281836 1.072502 1.819320 0.000000 16 H 6.144278 4.550644 2.063135 2.389820 3.040491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865139 -0.613460 0.000305 2 1 0 2.348902 -1.575420 0.001079 3 6 0 0.352594 -0.681450 0.000236 4 6 0 -0.352715 0.681651 0.000329 5 1 0 0.036482 -1.248302 0.871889 6 1 0 0.036593 -1.248109 -0.871609 7 1 0 -0.036870 1.248236 0.872253 8 1 0 -0.036568 1.248558 -0.871300 9 6 0 -1.865227 0.613462 0.000020 10 6 0 2.611402 0.471116 -0.000527 11 1 0 3.682929 0.407693 -0.000434 12 1 0 2.199817 1.461497 -0.001146 13 6 0 -2.611149 -0.471262 -0.000845 14 1 0 -3.682709 -0.408115 0.000663 15 1 0 -2.199430 -1.461588 -0.000277 16 1 0 -2.349406 1.575201 0.001773 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3608729 1.6766302 1.4873615 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 217.1919254736 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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000007 0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070283 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000003462 0.000029854 0.000006800 2 1 -0.000024680 -0.000012363 0.000001322 3 6 -0.000000566 -0.000021571 0.000012527 4 6 -0.000013856 0.000024825 0.000049513 5 1 -0.000008634 0.000017853 -0.000001552 6 1 -0.000013075 0.000020005 -0.000004848 7 1 0.000010647 -0.000011105 0.000001147 8 1 0.000002472 -0.000012178 -0.000013236 9 6 -0.000001887 0.000029743 -0.000076553 10 6 0.000016013 -0.000021685 -0.000022421 11 1 -0.000002486 -0.000011367 -0.000000105 12 1 0.000000396 0.000008419 0.000010936 13 6 0.000087027 -0.000043157 -0.000233628 14 1 -0.000016518 0.000000180 0.000082623 15 1 -0.000023081 -0.000021284 0.000107624 16 1 -0.000008309 0.000023832 0.000079850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233628 RMS 0.000047028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116451 RMS 0.000029030 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 1 2 3 4 5 6 7 8 DE= -7.43D-07 DEPred=-1.37D-06 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 1.0335D+00 2.4642D-02 Trust test= 5.43D-01 RLast= 8.21D-03 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00408 0.00567 0.00625 0.01398 0.01722 Eigenvalues --- 0.03098 0.03188 0.03260 0.03729 0.03872 Eigenvalues --- 0.04673 0.05263 0.05373 0.09642 0.09687 Eigenvalues --- 0.12960 0.13542 0.14263 0.15994 0.15998 Eigenvalues --- 0.16001 0.16040 0.16103 0.20957 0.22017 Eigenvalues --- 0.22421 0.24872 0.28412 0.31028 0.34184 Eigenvalues --- 0.35125 0.35222 0.35551 0.35684 0.36412 Eigenvalues --- 0.36802 0.36906 0.37118 0.37252 0.37654 Eigenvalues --- 0.62849 0.75641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.97275036D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64232 0.30475 0.04692 0.00601 Iteration 1 RMS(Cart)= 0.00059707 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03476 0.00002 0.00002 0.00003 0.00004 2.03481 R2 2.86118 0.00001 -0.00002 0.00007 0.00005 2.86124 R3 2.48785 -0.00003 -0.00001 -0.00002 -0.00003 2.48783 R4 2.90029 0.00002 -0.00005 0.00010 0.00005 2.90034 R5 2.05366 -0.00001 0.00000 -0.00001 -0.00001 2.05365 R6 2.05370 -0.00002 -0.00003 0.00001 -0.00002 2.05368 R7 2.05366 -0.00001 -0.00005 0.00008 0.00002 2.05368 R8 2.05370 -0.00002 0.00008 -0.00017 -0.00008 2.05361 R9 2.86114 0.00004 0.00001 -0.00001 0.00000 2.86114 R10 2.48772 0.00008 0.00008 -0.00004 0.00004 2.48776 R11 2.03475 0.00003 0.00011 -0.00009 0.00002 2.03477 R12 2.02844 0.00000 0.00001 -0.00002 -0.00001 2.02843 R13 2.02673 0.00001 0.00003 -0.00003 0.00000 2.02673 R14 2.02847 -0.00001 -0.00002 0.00001 -0.00001 2.02846 R15 2.02673 0.00001 0.00000 0.00003 0.00003 2.02677 A1 1.99183 0.00001 0.00010 -0.00014 -0.00004 1.99180 A2 2.07296 -0.00002 0.00008 -0.00019 -0.00011 2.07285 A3 2.21839 0.00001 -0.00017 0.00033 0.00015 2.21854 A4 2.00337 0.00002 0.00010 -0.00011 -0.00001 2.00336 A5 1.89017 -0.00001 0.00007 -0.00019 -0.00012 1.89005 A6 1.89012 -0.00001 -0.00014 0.00015 0.00001 1.89013 A7 1.90661 -0.00001 -0.00011 0.00015 0.00004 1.90665 A8 1.90659 0.00000 0.00002 0.00000 0.00002 1.90661 A9 1.86178 0.00001 0.00006 0.00001 0.00007 1.86186 A10 1.90660 -0.00001 -0.00005 0.00010 0.00005 1.90665 A11 1.90664 -0.00002 -0.00013 0.00020 0.00007 1.90671 A12 2.00324 0.00006 0.00043 -0.00056 -0.00013 2.00311 A13 1.86187 0.00001 -0.00007 0.00013 0.00005 1.86192 A14 1.89018 -0.00003 -0.00034 0.00044 0.00010 1.89028 A15 1.89014 -0.00001 0.00013 -0.00026 -0.00013 1.89000 A16 2.21825 0.00005 0.00026 -0.00021 0.00005 2.21830 A17 1.99214 -0.00005 -0.00004 -0.00019 -0.00023 1.99191 A18 2.07280 0.00000 -0.00022 0.00040 0.00018 2.07298 A19 2.11435 -0.00002 0.00003 -0.00014 -0.00011 2.11424 A20 2.14505 0.00001 -0.00004 0.00014 0.00010 2.14515 A21 2.02378 0.00000 0.00001 0.00000 0.00001 2.02380 A22 2.11433 -0.00001 0.00001 -0.00010 -0.00009 2.11424 A23 2.14519 0.00000 0.00015 -0.00024 -0.00009 2.14510 A24 2.02366 0.00001 -0.00016 0.00035 0.00019 2.02385 D1 3.14074 0.00000 0.00006 0.00026 0.00033 3.14106 D2 1.00544 0.00000 0.00009 0.00029 0.00038 1.00582 D3 -1.00721 0.00000 0.00006 0.00030 0.00035 -1.00685 D4 -0.00091 0.00000 -0.00004 0.00051 0.00047 -0.00045 D5 -2.13622 0.00000 -0.00002 0.00054 0.00052 -2.13570 D6 2.13433 0.00000 -0.00005 0.00054 0.00049 2.13482 D7 -0.00001 0.00000 -0.00007 0.00018 0.00011 0.00010 D8 -3.14140 -0.00001 -0.00032 0.00043 0.00011 -3.14129 D9 -3.14154 0.00000 0.00004 -0.00007 -0.00003 -3.14157 D10 0.00026 -0.00001 -0.00021 0.00017 -0.00003 0.00022 D11 -1.01546 0.00000 0.00038 0.00050 0.00088 -1.01458 D12 1.01514 0.00000 0.00019 0.00082 0.00101 1.01615 D13 3.14142 0.00001 0.00056 0.00024 0.00080 -3.14096 D14 1.11093 0.00000 0.00045 0.00029 0.00074 1.11167 D15 3.14153 -0.00001 0.00026 0.00061 0.00087 -3.14078 D16 -1.01538 0.00000 0.00063 0.00003 0.00066 -1.01472 D17 3.14141 0.00001 0.00048 0.00038 0.00086 -3.14092 D18 -1.11117 0.00000 0.00028 0.00071 0.00099 -1.11018 D19 1.01510 0.00001 0.00066 0.00013 0.00078 1.01589 D20 -0.00051 -0.00002 -0.00099 0.00060 -0.00039 -0.00090 D21 3.13988 0.00003 -0.00027 0.00143 0.00116 3.14104 D22 -2.13572 -0.00002 -0.00096 0.00052 -0.00044 -2.13616 D23 1.00467 0.00002 -0.00024 0.00135 0.00111 1.00578 D24 2.13471 -0.00001 -0.00076 0.00027 -0.00049 2.13422 D25 -1.00809 0.00003 -0.00004 0.00110 0.00106 -1.00702 D26 3.13980 0.00009 0.00136 0.00093 0.00230 -3.14109 D27 0.00130 -0.00007 -0.00052 -0.00113 -0.00164 -0.00035 D28 -0.00054 0.00005 0.00061 0.00007 0.00068 0.00014 D29 -3.13904 -0.00012 -0.00127 -0.00199 -0.00326 3.14088 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-4.412793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023541 -0.972117 -0.252493 2 1 0 -2.723781 -1.754383 -0.491587 3 6 0 -0.587486 -1.439313 -0.143058 4 6 0 0.423914 -0.336016 0.196635 5 1 0 -0.307442 -1.904416 -1.084476 6 1 0 -0.538286 -2.216118 0.615364 7 1 0 0.374258 0.441142 -0.561397 8 1 0 0.144390 0.128564 1.138444 9 6 0 1.859925 -0.803390 0.305146 10 6 0 -2.474763 0.253728 -0.088555 11 1 0 -3.519472 0.478734 -0.189264 12 1 0 -1.837042 1.082305 0.150260 13 6 0 2.310442 -2.029529 0.141762 14 1 0 3.355101 -2.255002 0.242119 15 1 0 1.672060 -2.858016 -0.095672 16 1 0 2.560582 -0.021209 0.543194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076774 0.000000 3 C 1.514101 2.187350 0.000000 4 C 2.568341 3.520425 1.534791 0.000000 5 H 2.122823 2.492534 1.086745 2.153139 0.000000 6 H 2.122899 2.492976 1.086761 2.153125 1.743532 7 H 2.800386 3.797769 2.153154 1.086763 2.497993 8 H 2.801095 3.798539 2.153167 1.086726 3.046069 9 C 3.926925 4.748635 2.568094 1.514048 2.800141 10 C 1.316500 2.063239 2.535976 2.971777 3.216633 11 H 2.084892 2.389839 3.503938 4.045124 4.098530 12 H 2.101818 3.040571 2.829485 2.669402 3.575577 13 C 4.478500 5.081362 2.971105 2.535742 2.893549 14 H 5.551596 6.143431 4.044465 3.503774 3.911136 15 H 4.151949 4.549525 2.668429 2.829098 2.409464 16 H 4.748845 5.656780 3.520269 2.187363 3.797544 6 7 8 9 10 6 H 0.000000 7 H 3.046069 0.000000 8 H 2.497438 1.743561 0.000000 9 C 2.800617 2.122961 2.122730 0.000000 10 C 3.216455 2.894067 2.895023 4.479064 0.000000 11 H 4.098429 3.911653 3.912712 5.552134 1.073400 12 H 3.575288 2.409853 2.410851 4.152999 1.072502 13 C 2.893850 3.216746 3.215979 1.316464 5.307023 14 H 3.911430 4.098811 4.097981 2.084874 6.355343 15 H 2.408991 3.575701 3.574421 2.101770 5.184510 16 H 3.798134 2.492770 2.492937 1.076751 5.082263 11 12 13 14 15 11 H 0.000000 12 H 1.819381 0.000000 13 C 6.355223 5.185094 0.000000 14 H 7.410745 6.172876 1.073416 0.000000 15 H 6.172088 5.282084 1.072519 1.819438 0.000000 16 H 6.144387 4.550960 2.063266 2.389924 3.040575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865096 -0.613420 0.000225 2 1 0 2.348812 -1.575428 0.000843 3 6 0 0.352521 -0.681383 -0.000072 4 6 0 -0.352758 0.681763 -0.000215 5 1 0 0.036391 -1.248115 0.871646 6 1 0 0.036638 -1.248135 -0.871886 7 1 0 -0.036376 1.248818 0.871223 8 1 0 -0.037300 1.248208 -0.872337 9 6 0 -1.865263 0.613430 0.000354 10 6 0 2.611536 0.471016 -0.000103 11 1 0 3.683042 0.407288 0.000140 12 1 0 2.200220 1.461510 -0.000439 13 6 0 -2.611150 -0.471342 -0.000006 14 1 0 -3.682704 -0.408142 0.000004 15 1 0 -2.199289 -1.461628 -0.001087 16 1 0 -2.349318 1.575243 0.000794 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609490 1.6765797 1.4873235 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 217.1901206132 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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_APP_upanddown.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000005 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070592 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 -0.000005503 -0.000013232 -0.000000052 2 1 -0.000012375 -0.000007784 0.000009776 3 6 -0.000033855 0.000028334 0.000001474 4 6 -0.000005811 -0.000020255 -0.000022991 5 1 0.000003428 0.000014445 0.000000462 6 1 -0.000010773 0.000016222 -0.000004711 7 1 0.000012958 -0.000022825 0.000006269 8 1 -0.000020762 0.000004789 0.000007841 9 6 -0.000009541 0.000031501 0.000005262 10 6 0.000015165 -0.000007457 -0.000014910 11 1 -0.000004142 -0.000001214 -0.000001855 12 1 0.000006152 0.000003633 0.000016134 13 6 0.000027046 -0.000050202 0.000058837 14 1 -0.000005733 0.000001776 -0.000020404 15 1 0.000019286 0.000007466 -0.000030162 16 1 0.000024459 0.000014804 -0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058837 RMS 0.000018651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091353 RMS 0.000020531 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 1 2 3 4 5 6 7 8 9 DE= -3.09D-07 DEPred=-4.41D-07 R= 7.00D-01 Trust test= 7.00D-01 RLast= 5.60D-03 DXMaxT set to 6.15D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00415 0.00559 0.00623 0.01398 0.01739 Eigenvalues --- 0.03173 0.03202 0.03330 0.03825 0.04390 Eigenvalues --- 0.05096 0.05235 0.05379 0.09631 0.09690 Eigenvalues --- 0.13029 0.13634 0.14095 0.15866 0.15998 Eigenvalues --- 0.16001 0.16021 0.16094 0.20992 0.22013 Eigenvalues --- 0.22607 0.26476 0.28457 0.31034 0.34898 Eigenvalues --- 0.35200 0.35262 0.35548 0.36233 0.36499 Eigenvalues --- 0.36806 0.36908 0.37024 0.37252 0.39364 Eigenvalues --- 0.62798 0.76165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.54710745D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60862 0.25077 0.11558 0.01429 0.01074 Iteration 1 RMS(Cart)= 0.00040089 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03481 0.00001 -0.00001 0.00003 0.00002 2.03483 R2 2.86124 -0.00001 -0.00002 0.00000 -0.00002 2.86122 R3 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R4 2.90034 0.00000 -0.00004 0.00004 -0.00001 2.90033 R5 2.05365 -0.00001 0.00000 -0.00001 -0.00001 2.05364 R6 2.05368 -0.00002 -0.00001 -0.00003 -0.00003 2.05365 R7 2.05368 -0.00002 -0.00003 -0.00002 -0.00004 2.05364 R8 2.05361 0.00001 0.00006 -0.00003 0.00003 2.05365 R9 2.86114 0.00005 0.00000 0.00008 0.00008 2.86121 R10 2.48776 0.00005 0.00002 0.00003 0.00006 2.48781 R11 2.03477 0.00002 0.00004 0.00002 0.00006 2.03483 R12 2.02843 0.00000 0.00001 0.00000 0.00001 2.02844 R13 2.02673 0.00001 0.00001 0.00001 0.00002 2.02676 R14 2.02846 -0.00001 0.00000 -0.00001 -0.00002 2.02844 R15 2.02677 -0.00001 -0.00001 0.00000 -0.00001 2.02676 A1 1.99180 0.00002 0.00005 0.00002 0.00007 1.99186 A2 2.07285 0.00001 0.00007 -0.00004 0.00003 2.07287 A3 2.21854 -0.00003 -0.00011 0.00002 -0.00009 2.21845 A4 2.00336 0.00002 0.00005 0.00000 0.00005 2.00341 A5 1.89005 0.00000 0.00007 -0.00002 0.00004 1.89009 A6 1.89013 -0.00001 -0.00007 -0.00003 -0.00009 1.89004 A7 1.90665 -0.00001 -0.00005 -0.00001 -0.00006 1.90659 A8 1.90661 0.00000 0.00000 0.00000 0.00000 1.90661 A9 1.86186 0.00001 0.00000 0.00006 0.00007 1.86192 A10 1.90665 -0.00002 -0.00003 -0.00002 -0.00006 1.90659 A11 1.90671 -0.00004 -0.00007 -0.00003 -0.00011 1.90660 A12 2.00311 0.00009 0.00024 0.00003 0.00027 2.00338 A13 1.86192 0.00002 -0.00006 0.00007 0.00001 1.86193 A14 1.89028 -0.00004 -0.00016 -0.00002 -0.00017 1.89011 A15 1.89000 -0.00001 0.00007 -0.00002 0.00005 1.89005 A16 2.21830 0.00005 0.00015 -0.00003 0.00013 2.21843 A17 1.99191 -0.00002 0.00001 -0.00004 -0.00003 1.99188 A18 2.07298 -0.00003 -0.00016 0.00006 -0.00010 2.07288 A19 2.11424 0.00000 0.00005 -0.00006 -0.00001 2.11423 A20 2.14515 0.00000 -0.00005 0.00004 -0.00001 2.14515 A21 2.02380 0.00000 0.00000 0.00002 0.00001 2.02381 A22 2.11424 0.00000 0.00004 -0.00005 -0.00001 2.11423 A23 2.14510 0.00001 0.00011 -0.00006 0.00005 2.14515 A24 2.02385 -0.00001 -0.00015 0.00011 -0.00004 2.02381 D1 3.14106 0.00000 -0.00009 0.00020 0.00012 3.14118 D2 1.00582 0.00000 -0.00010 0.00023 0.00013 1.00595 D3 -1.00685 0.00000 -0.00010 0.00018 0.00008 -1.00678 D4 -0.00045 0.00000 -0.00020 0.00019 -0.00001 -0.00046 D5 -2.13570 0.00000 -0.00022 0.00021 0.00000 -2.13570 D6 2.13482 0.00000 -0.00022 0.00017 -0.00005 2.13477 D7 0.00010 0.00000 -0.00008 -0.00001 -0.00009 0.00002 D8 -3.14129 -0.00001 -0.00019 -0.00015 -0.00033 3.14157 D9 -3.14157 0.00000 0.00004 0.00001 0.00005 -3.14152 D10 0.00022 -0.00001 -0.00007 -0.00013 -0.00019 0.00003 D11 -1.01458 0.00000 -0.00042 -0.00011 -0.00053 -1.01511 D12 1.01615 -0.00002 -0.00056 -0.00006 -0.00061 1.01554 D13 -3.14096 0.00000 -0.00036 -0.00009 -0.00045 -3.14141 D14 1.11167 0.00000 -0.00034 -0.00014 -0.00048 1.11119 D15 -3.14078 -0.00001 -0.00047 -0.00009 -0.00057 -3.14135 D16 -1.01472 0.00000 -0.00028 -0.00012 -0.00040 -1.01512 D17 -3.14092 0.00001 -0.00037 -0.00007 -0.00044 -3.14135 D18 -1.11018 -0.00001 -0.00050 -0.00002 -0.00052 -1.11071 D19 1.01589 0.00001 -0.00030 -0.00005 -0.00036 1.01553 D20 -0.00090 0.00001 -0.00033 0.00047 0.00014 -0.00076 D21 3.14104 0.00000 -0.00059 0.00047 -0.00013 3.14091 D22 -2.13616 0.00000 -0.00033 0.00049 0.00016 -2.13600 D23 1.00578 -0.00001 -0.00060 0.00049 -0.00011 1.00567 D24 2.13422 0.00001 -0.00021 0.00043 0.00022 2.13444 D25 -1.00702 0.00000 -0.00048 0.00043 -0.00005 -1.00707 D26 -3.14109 -0.00002 -0.00040 -0.00004 -0.00044 -3.14153 D27 -0.00035 0.00002 0.00040 0.00002 0.00043 0.00008 D28 0.00014 -0.00001 -0.00012 -0.00003 -0.00016 -0.00002 D29 3.14088 0.00003 0.00068 0.00003 0.00071 3.14159 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.927913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5141 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.5348 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0868 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,9) 1.514 -DE/DX = 0.0001 ! ! R10 R(9,13) 1.3165 -DE/DX = 0.0001 ! ! R11 R(9,16) 1.0768 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0725 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1215 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.7654 -DE/DX = 0.0 ! ! A3 A(3,1,10) 127.1132 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.7839 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.2916 -DE/DX = 0.0 ! ! A6 A(1,3,6) 108.2966 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.2428 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.2408 -DE/DX = 0.0 ! ! A9 A(5,3,6) 106.6766 -DE/DX = 0.0 ! ! A10 A(3,4,7) 109.243 -DE/DX = 0.0 ! ! A11 A(3,4,8) 109.2462 -DE/DX = 0.0 ! ! A12 A(3,4,9) 114.7698 -DE/DX = 0.0001 ! ! A13 A(7,4,8) 106.6804 -DE/DX = 0.0 ! ! A14 A(7,4,9) 108.305 -DE/DX = 0.0 ! ! A15 A(8,4,9) 108.2892 -DE/DX = 0.0 ! ! A16 A(4,9,13) 127.0991 -DE/DX = 0.0 ! ! A17 A(4,9,16) 114.1281 -DE/DX = 0.0 ! ! A18 A(13,9,16) 118.7728 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.1368 -DE/DX = 0.0 ! ! A20 A(1,10,12) 122.9082 -DE/DX = 0.0 ! ! A21 A(11,10,12) 115.955 -DE/DX = 0.0 ! ! A22 A(9,13,14) 121.137 -DE/DX = 0.0 ! ! A23 A(9,13,15) 122.9051 -DE/DX = 0.0 ! ! A24 A(14,13,15) 115.9579 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9696 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.629 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -57.6885 -DE/DX = 0.0 ! ! D4 D(10,1,3,4) -0.0257 -DE/DX = 0.0 ! ! D5 D(10,1,3,5) -122.3663 -DE/DX = 0.0 ! ! D6 D(10,1,3,6) 122.3162 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) 0.0059 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 180.0176 -DE/DX = 0.0 ! ! D9 D(3,1,10,11) -179.999 -DE/DX = 0.0 ! ! D10 D(3,1,10,12) 0.0127 -DE/DX = 0.0 ! ! D11 D(1,3,4,7) -58.1312 -DE/DX = 0.0 ! ! D12 D(1,3,4,8) 58.2214 -DE/DX = 0.0 ! ! D13 D(1,3,4,9) -179.964 -DE/DX = 0.0 ! ! D14 D(5,3,4,7) 63.6939 -DE/DX = 0.0 ! ! D15 D(5,3,4,8) -179.9535 -DE/DX = 0.0 ! ! D16 D(5,3,4,9) -58.1389 -DE/DX = 0.0 ! ! D17 D(6,3,4,7) -179.9612 -DE/DX = 0.0 ! ! D18 D(6,3,4,8) -63.6087 -DE/DX = 0.0 ! ! D19 D(6,3,4,9) 58.206 -DE/DX = 0.0 ! ! D20 D(3,4,9,13) -0.0517 -DE/DX = 0.0 ! ! D21 D(3,4,9,16) 179.9682 -DE/DX = 0.0 ! ! D22 D(7,4,9,13) -122.393 -DE/DX = 0.0 ! ! D23 D(7,4,9,16) 57.6268 -DE/DX = 0.0 ! ! D24 D(8,4,9,13) 122.2819 -DE/DX = 0.0 ! ! D25 D(8,4,9,16) -57.6982 -DE/DX = 0.0 ! ! D26 D(4,9,13,14) -179.9712 -DE/DX = 0.0 ! ! D27 D(4,9,13,15) -0.0199 -DE/DX = 0.0 ! ! D28 D(16,9,13,14) 0.0081 -DE/DX = 0.0 ! ! D29 D(16,9,13,15) 179.9594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023541 -0.972117 -0.252493 2 1 0 -2.723781 -1.754383 -0.491587 3 6 0 -0.587486 -1.439313 -0.143058 4 6 0 0.423914 -0.336016 0.196635 5 1 0 -0.307442 -1.904416 -1.084476 6 1 0 -0.538286 -2.216118 0.615364 7 1 0 0.374258 0.441142 -0.561397 8 1 0 0.144390 0.128564 1.138444 9 6 0 1.859925 -0.803390 0.305146 10 6 0 -2.474763 0.253728 -0.088555 11 1 0 -3.519472 0.478734 -0.189264 12 1 0 -1.837042 1.082305 0.150260 13 6 0 2.310442 -2.029529 0.141762 14 1 0 3.355101 -2.255002 0.242119 15 1 0 1.672060 -2.858016 -0.095672 16 1 0 2.560582 -0.021209 0.543194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076774 0.000000 3 C 1.514101 2.187350 0.000000 4 C 2.568341 3.520425 1.534791 0.000000 5 H 2.122823 2.492534 1.086745 2.153139 0.000000 6 H 2.122899 2.492976 1.086761 2.153125 1.743532 7 H 2.800386 3.797769 2.153154 1.086763 2.497993 8 H 2.801095 3.798539 2.153167 1.086726 3.046069 9 C 3.926925 4.748635 2.568094 1.514048 2.800141 10 C 1.316500 2.063239 2.535976 2.971777 3.216633 11 H 2.084892 2.389839 3.503938 4.045124 4.098530 12 H 2.101818 3.040571 2.829485 2.669402 3.575577 13 C 4.478500 5.081362 2.971105 2.535742 2.893549 14 H 5.551596 6.143431 4.044465 3.503774 3.911136 15 H 4.151949 4.549525 2.668429 2.829098 2.409464 16 H 4.748845 5.656780 3.520269 2.187363 3.797544 6 7 8 9 10 6 H 0.000000 7 H 3.046069 0.000000 8 H 2.497438 1.743561 0.000000 9 C 2.800617 2.122961 2.122730 0.000000 10 C 3.216455 2.894067 2.895023 4.479064 0.000000 11 H 4.098429 3.911653 3.912712 5.552134 1.073400 12 H 3.575288 2.409853 2.410851 4.152999 1.072502 13 C 2.893850 3.216746 3.215979 1.316464 5.307023 14 H 3.911430 4.098811 4.097981 2.084874 6.355343 15 H 2.408991 3.575701 3.574421 2.101770 5.184510 16 H 3.798134 2.492770 2.492937 1.076751 5.082263 11 12 13 14 15 11 H 0.000000 12 H 1.819381 0.000000 13 C 6.355223 5.185094 0.000000 14 H 7.410745 6.172876 1.073416 0.000000 15 H 6.172088 5.282084 1.072519 1.819438 0.000000 16 H 6.144387 4.550960 2.063266 2.389924 3.040575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.865096 -0.613420 0.000225 2 1 0 2.348812 -1.575428 0.000843 3 6 0 0.352521 -0.681383 -0.000072 4 6 0 -0.352758 0.681763 -0.000215 5 1 0 0.036391 -1.248115 0.871646 6 1 0 0.036638 -1.248135 -0.871886 7 1 0 -0.036376 1.248818 0.871223 8 1 0 -0.037300 1.248208 -0.872337 9 6 0 -1.865263 0.613430 0.000354 10 6 0 2.611536 0.471016 -0.000103 11 1 0 3.683042 0.407288 0.000140 12 1 0 2.200220 1.461510 -0.000439 13 6 0 -2.611150 -0.471342 -0.000006 14 1 0 -3.682704 -0.408142 0.000004 15 1 0 -2.199289 -1.461628 -0.001087 16 1 0 -2.349318 1.575243 0.000794 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609490 1.6765797 1.4873235 ********************************************************************** 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 -- -11.17447 -11.17438 -11.16873 -11.16849 -11.15612 Alpha occ. eigenvalues -- -11.15610 -1.10124 -1.05054 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66169 -0.62848 -0.62774 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51286 -0.49860 -0.48700 Alpha occ. eigenvalues -- -0.45704 -0.36702 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27680 0.28661 0.30997 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34755 0.36337 0.38519 Alpha virt. eigenvalues -- 0.38789 0.40717 0.40768 0.52211 0.52843 Alpha virt. eigenvalues -- 0.58770 0.63455 0.89157 0.89318 0.92651 Alpha virt. eigenvalues -- 0.95011 0.98940 0.99537 1.06352 1.08502 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11362 1.12394 1.12934 Alpha virt. eigenvalues -- 1.19936 1.26696 1.27504 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39654 1.39913 1.43165 1.46119 Alpha virt. eigenvalues -- 1.48550 1.51036 1.51831 1.63339 1.65241 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00391 2.02911 2.21542 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232650 0.404359 0.277196 -0.068937 -0.048082 -0.048078 2 H 0.404359 0.462490 -0.042513 0.002377 -0.000716 -0.000713 3 C 0.277196 -0.042513 5.433111 0.253797 0.384250 0.384245 4 C -0.068937 0.002377 0.253797 5.433101 -0.043990 -0.043986 5 H -0.048082 -0.000716 0.384250 -0.043990 0.508614 -0.029551 6 H -0.048078 -0.000713 0.384245 -0.043986 -0.029551 0.508636 7 H -0.000254 -0.000004 -0.043989 0.384257 -0.002962 0.003388 8 H -0.000250 -0.000004 -0.043975 0.384245 0.003387 -0.002969 9 C 0.003226 -0.000038 -0.068979 0.277177 -0.000254 -0.000249 10 C 0.547302 -0.044735 -0.070102 -0.005773 0.000964 0.000960 11 H -0.051214 -0.002738 0.002532 0.000057 -0.000051 -0.000051 12 H -0.051207 0.002247 -0.002791 0.000773 0.000052 0.000052 13 C 0.000026 0.000003 -0.005799 -0.070148 0.000899 0.000894 14 H 0.000000 0.000000 0.000057 0.002533 -0.000017 -0.000017 15 H 0.000024 0.000004 0.000769 -0.002794 0.000413 0.000415 16 H -0.000038 0.000000 0.002378 -0.042501 -0.000004 -0.000004 7 8 9 10 11 12 1 C -0.000254 -0.000250 0.003226 0.547302 -0.051214 -0.051207 2 H -0.000004 -0.000004 -0.000038 -0.044735 -0.002738 0.002247 3 C -0.043989 -0.043975 -0.068979 -0.070102 0.002532 -0.002791 4 C 0.384257 0.384245 0.277177 -0.005773 0.000057 0.000773 5 H -0.002962 0.003387 -0.000254 0.000964 -0.000051 0.000052 6 H 0.003388 -0.002969 -0.000249 0.000960 -0.000051 0.000052 7 H 0.508605 -0.029541 -0.048063 0.000898 -0.000017 0.000415 8 H -0.029541 0.508609 -0.048102 0.000897 -0.000017 0.000414 9 C -0.048063 -0.048102 5.232763 0.000025 0.000000 0.000024 10 C 0.000898 0.000897 0.000025 5.208929 0.397392 0.399102 11 H -0.000017 -0.000017 0.000000 0.397392 0.465044 -0.022285 12 H 0.000415 0.000414 0.000024 0.399102 -0.022285 0.465844 13 C 0.000967 0.000959 0.547280 -0.000006 0.000000 -0.000001 14 H -0.000051 -0.000051 -0.051213 0.000000 0.000000 0.000000 15 H 0.000052 0.000053 -0.051216 -0.000001 0.000000 0.000000 16 H -0.000718 -0.000710 0.404365 0.000003 0.000000 0.000004 13 14 15 16 1 C 0.000026 0.000000 0.000024 -0.000038 2 H 0.000003 0.000000 0.000004 0.000000 3 C -0.005799 0.000057 0.000769 0.002378 4 C -0.070148 0.002533 -0.002794 -0.042501 5 H 0.000899 -0.000017 0.000413 -0.000004 6 H 0.000894 -0.000017 0.000415 -0.000004 7 H 0.000967 -0.000051 0.000052 -0.000718 8 H 0.000959 -0.000051 0.000053 -0.000710 9 C 0.547280 -0.051213 -0.051216 0.404365 10 C -0.000006 0.000000 -0.000001 0.000003 11 H 0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 0.000000 0.000004 13 C 5.208982 0.397391 0.399117 -0.044719 14 H 0.397391 0.465038 -0.022279 -0.002737 15 H 0.399117 -0.022279 0.465832 0.002247 16 H -0.044719 -0.002737 0.002247 0.462435 Mulliken charges: 1 1 C -0.196723 2 H 0.219980 3 C -0.460187 4 C -0.460187 5 H 0.227047 6 H 0.227028 7 H 0.227017 8 H 0.227054 9 C -0.196746 10 C -0.435856 11 H 0.211348 12 H 0.207357 13 C -0.435843 14 H 0.211346 15 H 0.207365 16 H 0.220000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023256 3 C -0.006112 4 C -0.006116 9 C 0.023254 10 C -0.017151 13 C -0.017131 Electronic spatial extent (au): = 817.0548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= -0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3128 YY= -35.9380 ZZ= -42.4108 XY= -0.3887 XZ= 0.0031 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5744 YY= 2.9492 ZZ= -3.5236 XY= -0.3887 XZ= 0.0031 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= 0.0005 ZZZ= -0.0035 XYY= -0.0005 XXY= 0.0013 XXZ= 0.0014 XZZ= -0.0009 YZZ= 0.0008 YYZ= -0.0004 XYZ= -0.0077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.3209 YYYY= -164.3830 ZZZZ= -56.6999 XXXY= 0.1462 XXXZ= 0.0223 YYYX= -3.2403 YYYZ= 0.0030 ZZZX= 0.0047 ZZZY= -0.0010 XXYY= -168.2995 XXZZ= -184.6004 YYZZ= -37.7096 XXYZ= 0.0051 YYXZ= 0.0068 ZZXY= -0.1445 N-N= 2.171901206132D+02 E-N=-9.725265570213D+02 KE= 2.312757525508D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||app||0,1|C,-2.0235410212,-0.9721 166689,-0.2524934061|H,-2.7237811229,-1.7543827052,-0.4915867745|C,-0. 5874858984,-1.4393132076,-0.1430575621|C,0.4239137281,-0.3360162325,0. 1966350401|H,-0.3074415545,-1.9044163283,-1.0844763347|H,-0.5382862875 ,-2.21611841,0.6153639951|H,0.3742582904,0.4411421006,-0.5613972361|H, 0.1443903831,0.128564474,1.1384440008|C,1.8599251091,-0.8033896039,0.3 051457415|C,-2.4747628933,0.2537283137,-0.0885545556|H,-3.51947192,0.4 787335755,-0.1892635443|H,-1.8370416859,1.0823048876,0.1502600813|C,2. 3104418789,-2.0295290692,0.1417621354|H,3.3551007758,-2.255001563,0.24 21192365|H,1.6720603881,-2.8580161489,-0.0956720705|H,2.56058209,-0.02 12090339,0.5431941931||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6890 706|RMSD=9.431e-009|RMSF=1.865e-005|Dipole=0.0000564,-0.0000596,0.0003 011|Quadrupole=0.6152766,1.7682428,-2.3835194,0.5815715,0.5476804,0.88 24896|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:55:20 2013.