Entering Link 1 = C:\G03W\l1.exe PID= 2984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\CONFORMERS\Gauche_6_HF_OPTFREQ_kga08.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Gauche_6_HF_OPTFREQ_kga08 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.50191 -3.95483 -2.39184 C 0.16095 -2.88211 -2.84699 C -1.43382 -3.92957 -1.20563 C -1.16674 -2.71494 -0.30396 C -1.49121 -1.41844 -1.00286 C -0.57789 -0.48895 -1.31625 H -0.36954 -4.92144 -2.90723 H 0.82892 -2.95618 -3.71916 H 0.06024 -1.89751 -2.36651 H -2.48736 -3.92397 -1.57081 H -1.30799 -4.86099 -0.60448 H -1.80196 -2.77612 0.61215 H -0.10464 -2.73006 0.03483 H -2.54706 -1.24411 -1.27152 H -0.86794 0.44029 -1.83078 H 0.48634 -0.62581 -1.07324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3406 estimate D2E/DX2 ! ! R2 R(1,3) 1.5087 estimate D2E/DX2 ! ! R3 R(1,7) 1.1034 estimate D2E/DX2 ! ! R4 R(2,8) 1.1011 estimate D2E/DX2 ! ! R5 R(2,9) 1.1002 estimate D2E/DX2 ! ! R6 R(3,4) 1.5361 estimate D2E/DX2 ! ! R7 R(3,10) 1.115 estimate D2E/DX2 ! ! R8 R(3,11) 1.1157 estimate D2E/DX2 ! ! R9 R(4,5) 1.5082 estimate D2E/DX2 ! ! R10 R(4,12) 1.1165 estimate D2E/DX2 ! ! R11 R(4,13) 1.1149 estimate D2E/DX2 ! ! R12 R(5,6) 1.3403 estimate D2E/DX2 ! ! R13 R(5,14) 1.1034 estimate D2E/DX2 ! ! R14 R(6,15) 1.1011 estimate D2E/DX2 ! ! R15 R(6,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.9833 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.886 estimate D2E/DX2 ! ! A3 A(3,1,7) 117.1306 estimate D2E/DX2 ! ! A4 A(1,2,8) 121.0013 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5035 estimate D2E/DX2 ! ! A6 A(8,2,9) 117.4952 estimate D2E/DX2 ! ! A7 A(1,3,4) 111.5523 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.0389 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.877 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.6427 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.9192 estimate D2E/DX2 ! ! A12 A(10,3,11) 106.6911 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.7348 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.8395 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4673 estimate D2E/DX2 ! ! A16 A(5,4,12) 107.7546 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.9421 estimate D2E/DX2 ! ! A18 A(12,4,13) 106.9725 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.9115 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.0351 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.0519 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.9997 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.4176 estimate D2E/DX2 ! ! A24 A(15,6,16) 117.5824 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.9268 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.0912 estimate D2E/DX2 ! ! D3 D(7,1,2,8) -0.0628 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 179.9551 estimate D2E/DX2 ! ! D5 D(2,1,3,4) -20.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 102.4982 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -140.8965 estimate D2E/DX2 ! ! D8 D(7,1,3,4) 160.1339 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -77.368 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 39.2374 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 65.877 estimate D2E/DX2 ! ! D12 D(1,3,4,12) -174.5963 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -57.4231 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -55.6962 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 63.8304 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -178.9963 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -172.6691 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -53.1424 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 64.0308 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -114.7707 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 64.7694 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 124.4803 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -55.9797 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 7.6898 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -172.7702 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.7748 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.0303 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.2435 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.5616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501911 -3.954832 -2.391841 2 6 0 0.160954 -2.882114 -2.846994 3 6 0 -1.433819 -3.929570 -1.205633 4 6 0 -1.166735 -2.714936 -0.303964 5 6 0 -1.491210 -1.418441 -1.002865 6 6 0 -0.577886 -0.488954 -1.316254 7 1 0 -0.369541 -4.921438 -2.907227 8 1 0 0.828918 -2.956184 -3.719162 9 1 0 0.060239 -1.897514 -2.366506 10 1 0 -2.487358 -3.923970 -1.570805 11 1 0 -1.307991 -4.860994 -0.604476 12 1 0 -1.801955 -2.776115 0.612147 13 1 0 -0.104635 -2.730062 0.034831 14 1 0 -2.547063 -1.244109 -1.271520 15 1 0 -0.867939 0.440286 -1.830783 16 1 0 0.486341 -0.625807 -1.073243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340626 0.000000 3 C 1.508701 2.516849 0.000000 4 C 2.517650 2.873623 1.536124 0.000000 5 C 3.056345 2.876247 2.519956 1.508193 0.000000 6 C 3.629734 2.935347 3.547210 2.515248 1.340268 7 H 1.103391 2.108055 2.238730 3.504447 4.141947 8 H 2.128423 1.101063 3.519274 3.962879 3.889205 9 H 2.132888 1.100204 2.776524 2.535296 2.120382 10 H 2.148733 3.118923 1.115045 2.193330 2.755457 11 H 2.159993 3.332064 1.115694 2.171595 3.470368 12 H 3.478999 3.978681 2.184103 1.116471 2.132629 13 H 2.747112 2.898029 2.178142 1.114929 2.172499 14 H 3.575722 3.535327 2.907809 2.237141 1.103355 15 H 4.445877 3.623486 4.450469 3.517937 2.128093 16 H 3.714532 2.888424 3.823531 2.772888 2.131650 6 7 8 9 10 6 C 0.000000 7 H 4.713970 0.000000 8 H 3.720254 2.440853 0.000000 9 H 1.869298 3.101807 1.881842 0.000000 10 H 3.938301 2.695573 4.068136 3.351106 0.000000 11 H 4.489367 2.487369 4.230361 3.709315 1.789612 12 H 3.232365 4.363509 5.070913 3.621061 2.559810 13 H 2.659316 3.678044 3.874934 2.546908 3.111407 14 H 2.109483 4.576012 4.507705 2.902405 2.697182 15 H 1.101071 5.491377 4.240437 2.571735 4.662278 16 H 1.100165 4.748524 3.542443 1.863151 4.468594 11 12 13 14 15 11 H 0.000000 12 H 2.463918 0.000000 13 H 2.529358 1.793407 0.000000 14 H 3.880993 2.539770 3.143257 0.000000 15 H 5.459033 4.145543 3.756894 2.443239 0.000000 16 H 4.623438 3.563799 2.450504 3.102120 1.882683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.617172 0.467207 -0.082703 2 6 0 0.784294 1.508093 0.059240 3 6 0 1.165836 -0.970799 -0.150644 4 6 0 -0.240729 -1.149295 0.440449 5 6 0 -1.286434 -0.438765 -0.381921 6 6 0 -2.007249 0.600601 0.061321 7 1 0 2.701266 0.658408 -0.157901 8 1 0 1.167606 2.539396 0.101982 9 1 0 -0.304014 1.367051 0.137599 10 1 0 1.192074 -1.310492 -1.212362 11 1 0 1.879207 -1.619221 0.410982 12 1 0 -0.506299 -2.233424 0.465837 13 1 0 -0.249317 -0.787327 1.494950 14 1 0 -1.449862 -0.804601 -1.409952 15 1 0 -2.756925 1.086446 -0.582339 16 1 0 -1.871085 1.001512 1.076748 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1827041 3.0867290 2.1339300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8974457809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.657390510 A.U. after 12 cycles Convg = 0.8094D-08 -V/T = 2.0031 S**2 = 0.0000 ********************************************************************** 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 -- -11.18340 -11.17712 -11.17567 -11.16913 -11.16775 Alpha occ. eigenvalues -- -11.14485 -1.10515 -1.03384 -0.97202 -0.86283 Alpha occ. eigenvalues -- -0.76500 -0.72220 -0.66072 -0.62338 -0.61183 Alpha occ. eigenvalues -- -0.56212 -0.53885 -0.53261 -0.49594 -0.47664 Alpha occ. eigenvalues -- -0.46879 -0.35445 -0.33309 Alpha virt. eigenvalues -- 0.16753 0.19363 0.27325 0.29078 0.29820 Alpha virt. eigenvalues -- 0.32041 0.34572 0.34713 0.35750 0.37392 Alpha virt. eigenvalues -- 0.38301 0.42797 0.43560 0.50765 0.55164 Alpha virt. eigenvalues -- 0.58899 0.60930 0.88439 0.92366 0.93698 Alpha virt. eigenvalues -- 0.95333 0.98592 1.02151 1.02922 1.05243 Alpha virt. eigenvalues -- 1.07995 1.10749 1.11477 1.12383 1.15957 Alpha virt. eigenvalues -- 1.20018 1.23003 1.28888 1.31837 1.33185 Alpha virt. eigenvalues -- 1.33559 1.36687 1.38390 1.39060 1.40731 Alpha virt. eigenvalues -- 1.45434 1.49390 1.63531 1.68740 1.70239 Alpha virt. eigenvalues -- 1.76297 1.90684 2.03410 2.13090 2.31753 Alpha virt. eigenvalues -- 2.55950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294804 0.535373 0.257202 -0.088037 0.009062 0.002485 2 C 0.535373 5.297229 -0.074142 -0.002914 -0.037252 -0.034232 3 C 0.257202 -0.074142 5.456696 0.245773 -0.096911 0.001536 4 C -0.088037 -0.002914 0.245773 5.462366 0.260055 -0.084129 5 C 0.009062 -0.037252 -0.096911 0.260055 5.336758 0.531703 6 C 0.002485 -0.034232 0.001536 -0.084129 0.531703 5.332094 7 H 0.402130 -0.041785 -0.037956 0.002339 -0.000149 -0.000034 8 H -0.047771 0.391614 0.002536 -0.000048 0.000462 0.000834 9 H -0.055119 0.395991 -0.002154 -0.002783 -0.019818 -0.036212 10 H -0.048501 -0.000204 0.380980 -0.040115 -0.002086 0.000225 11 H -0.045703 0.001860 0.388258 -0.038728 0.003853 -0.000063 12 H 0.003687 -0.000125 -0.041776 0.388271 -0.048046 0.001523 13 H -0.000712 0.002075 -0.042439 0.391461 -0.047496 0.001392 14 H 0.000061 0.000151 0.000352 -0.035752 0.395984 -0.038450 15 H -0.000025 0.000604 -0.000069 0.002392 -0.048293 0.393898 16 H 0.000184 -0.002249 0.000149 -0.000287 -0.056572 0.402326 7 8 9 10 11 12 1 C 0.402130 -0.047771 -0.055119 -0.048501 -0.045703 0.003687 2 C -0.041785 0.391614 0.395991 -0.000204 0.001860 -0.000125 3 C -0.037956 0.002536 -0.002154 0.380980 0.388258 -0.041776 4 C 0.002339 -0.000048 -0.002783 -0.040115 -0.038728 0.388271 5 C -0.000149 0.000462 -0.019818 -0.002086 0.003853 -0.048046 6 C -0.000034 0.000834 -0.036212 0.000225 -0.000063 0.001523 7 H 0.466148 -0.002763 0.001941 0.000395 -0.001715 -0.000034 8 H -0.002763 0.482972 -0.019850 -0.000051 -0.000042 0.000001 9 H 0.001941 -0.019850 0.462522 0.000111 -0.000003 0.000151 10 H 0.000395 -0.000051 0.000111 0.515332 -0.025986 -0.000376 11 H -0.001715 -0.000042 -0.000003 -0.025986 0.510565 -0.002837 12 H -0.000034 0.000001 0.000151 -0.000376 -0.002837 0.501189 13 H 0.000007 -0.000023 -0.000033 0.002800 -0.001659 -0.020736 14 H -0.000001 -0.000004 0.000534 0.001520 -0.000032 -0.001065 15 H 0.000000 -0.000011 -0.000180 0.000002 0.000000 -0.000062 16 H -0.000003 0.000082 -0.006087 0.000006 -0.000003 -0.000025 13 14 15 16 1 C -0.000712 0.000061 -0.000025 0.000184 2 C 0.002075 0.000151 0.000604 -0.002249 3 C -0.042439 0.000352 -0.000069 0.000149 4 C 0.391461 -0.035752 0.002392 -0.000287 5 C -0.047496 0.395984 -0.048293 -0.056572 6 C 0.001392 -0.038450 0.393898 0.402326 7 H 0.000007 -0.000001 0.000000 -0.000003 8 H -0.000023 -0.000004 -0.000011 0.000082 9 H -0.000033 0.000534 -0.000180 -0.006087 10 H 0.002800 0.001520 0.000002 0.000006 11 H -0.001659 -0.000032 0.000000 -0.000003 12 H -0.020736 -0.001065 -0.000062 -0.000025 13 H 0.488523 0.001841 0.000071 0.002140 14 H 0.001841 0.449847 -0.001789 0.001918 15 H 0.000071 -0.001789 0.459585 -0.018088 16 H 0.002140 0.001918 -0.018088 0.463957 Mulliken atomic charges: 1 1 C -0.219119 2 C -0.431992 3 C -0.438036 4 C -0.459864 5 C -0.181253 6 C -0.474897 7 H 0.211478 8 H 0.192061 9 H 0.280989 10 H 0.215949 11 H 0.212235 12 H 0.220259 13 H 0.222788 14 H 0.224885 15 H 0.211965 16 H 0.212552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007641 2 C 0.041058 3 C -0.009852 4 C -0.016817 5 C 0.043632 6 C -0.050380 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 631.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0950 Y= -0.5149 Z= -0.0914 Tot= 0.5315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2617 YY= -38.2179 ZZ= -39.7903 XY= -1.9746 XZ= 0.5880 YZ= 0.9904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1717 YY= 0.8720 ZZ= -0.7003 XY= -1.9746 XZ= 0.5880 YZ= 0.9904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5487 YYY= 0.3677 ZZZ= -0.4741 XYY= -0.1641 XXY= 4.4981 XXZ= -3.2471 XZZ= -3.9745 YZZ= -2.8976 YYZ= 0.7407 XYZ= -1.1504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.0322 YYYY= -291.2397 ZZZZ= -81.6499 XXXY= -13.2598 XXXZ= 8.4082 YYYX= 2.6013 YYYZ= 1.0689 ZZZX= 0.9160 ZZZY= 3.9165 XXYY= -127.6615 XXZZ= -96.1821 YYZZ= -66.9658 XXYZ= -1.0634 YYXZ= 1.3353 ZZXY= -4.3097 N-N= 2.258974457809D+02 E-N=-9.897693438155D+02 KE= 2.309344171143D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019560113 0.006384376 -0.023068308 2 6 0.006534252 -0.012571650 -0.002620181 3 6 -0.011072366 -0.017121905 0.004739146 4 6 0.000157694 0.002515822 0.023868118 5 6 0.002075503 0.035993435 0.000464340 6 6 -0.022967559 0.009778430 0.018468472 7 1 -0.005080304 0.015748938 0.008827161 8 1 -0.011412887 -0.000956104 0.013995962 9 1 0.009874419 -0.041586967 -0.030485258 10 1 0.015868826 0.000262065 0.007854856 11 1 -0.002093667 0.015616948 -0.011458449 12 1 0.010732934 -0.000898176 -0.015342715 13 1 -0.019401106 0.001176228 -0.007623231 14 1 0.017889866 -0.005010194 0.004664180 15 1 0.007236881 -0.016104417 0.008902620 16 1 -0.017902601 0.006773172 -0.001186712 ------------------------------------------------------------------- Cartesian Forces: Max 0.041586967 RMS 0.014778155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.155684016 RMS 0.033851993 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00288 0.00651 0.00658 0.01558 0.01566 Eigenvalues --- 0.02874 0.02874 0.02879 0.02879 0.04149 Eigenvalues --- 0.04160 0.05388 0.05401 0.09226 0.09245 Eigenvalues --- 0.12733 0.12748 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21916 0.21931 Eigenvalues --- 0.22000 0.22000 0.28865 0.31481 0.31533 Eigenvalues --- 0.31924 0.32005 0.32072 0.32084 0.33310 Eigenvalues --- 0.33314 0.33564 0.33565 0.33660 0.33664 Eigenvalues --- 0.57065 0.571451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.94720250D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.27672532 RMS(Int)= 0.01243489 Iteration 2 RMS(Cart)= 0.02635460 RMS(Int)= 0.00066989 Iteration 3 RMS(Cart)= 0.00036502 RMS(Int)= 0.00066364 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00066364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53342 -0.03514 0.00000 -0.01915 -0.01915 2.51427 R2 2.85103 0.03880 0.00000 0.03176 0.03176 2.88279 R3 2.08511 -0.01853 0.00000 -0.01464 -0.01464 2.07047 R4 2.08071 -0.01795 0.00000 -0.01411 -0.01411 2.06660 R5 2.07908 -0.05143 0.00000 -0.04037 -0.04037 2.03872 R6 2.90285 0.04211 0.00000 0.03633 0.03633 2.93919 R7 2.10713 -0.01756 0.00000 -0.01421 -0.01421 2.09292 R8 2.10836 -0.01945 0.00000 -0.01575 -0.01575 2.09260 R9 2.85007 0.01545 0.00000 0.01263 0.01263 2.86270 R10 2.10982 -0.01865 0.00000 -0.01513 -0.01513 2.09469 R11 2.10691 -0.02081 0.00000 -0.01684 -0.01684 2.09008 R12 2.53274 -0.02873 0.00000 -0.01564 -0.01564 2.51710 R13 2.08504 -0.01905 0.00000 -0.01505 -0.01505 2.06999 R14 2.08072 -0.01966 0.00000 -0.01546 -0.01546 2.06527 R15 2.07901 -0.01842 0.00000 -0.01446 -0.01446 2.06455 A1 2.16392 0.09772 0.00000 0.09826 0.09826 2.26217 A2 2.07495 -0.04664 0.00000 -0.04652 -0.04652 2.02843 A3 2.04431 -0.05107 0.00000 -0.05173 -0.05173 1.99258 A4 2.11187 -0.01028 0.00000 -0.01209 -0.01209 2.09978 A5 2.12064 0.01591 0.00000 0.01871 0.01870 2.13934 A6 2.05068 -0.00563 0.00000 -0.00662 -0.00662 2.04406 A7 1.94695 0.15568 0.00000 0.16032 0.16077 2.10772 A8 1.90309 -0.03536 0.00000 -0.02624 -0.02726 1.87582 A9 1.91771 -0.06048 0.00000 -0.06600 -0.06524 1.85247 A10 1.93108 -0.04568 0.00000 -0.04246 -0.04410 1.88698 A11 1.90100 -0.04130 0.00000 -0.04212 -0.04077 1.86023 A12 1.86211 0.02024 0.00000 0.00878 0.00624 1.86835 A13 1.95014 0.08558 0.00000 0.08807 0.08784 2.03798 A14 1.91706 -0.03688 0.00000 -0.04561 -0.04449 1.87257 A15 1.91056 -0.01207 0.00000 -0.00259 -0.00403 1.90654 A16 1.88067 -0.03568 0.00000 -0.04350 -0.04225 1.83842 A17 1.93631 -0.01683 0.00000 -0.00718 -0.00886 1.92744 A18 1.86702 0.01181 0.00000 0.00583 0.00525 1.87227 A19 2.16266 0.02569 0.00000 0.02585 0.02578 2.18844 A20 2.04265 -0.01482 0.00000 -0.01522 -0.01529 2.02736 A21 2.07785 -0.01079 0.00000 -0.01048 -0.01055 2.06730 A22 2.11184 0.00099 0.00000 0.00117 0.00116 2.11301 A23 2.11914 0.00240 0.00000 0.00283 0.00282 2.12196 A24 2.05220 -0.00339 0.00000 -0.00398 -0.00399 2.04821 D1 -3.14031 -0.00043 0.00000 -0.00086 -0.00086 -3.14117 D2 0.00159 -0.00214 0.00000 -0.00404 -0.00404 -0.00245 D3 -0.00110 0.00055 0.00000 0.00108 0.00108 -0.00001 D4 3.14081 -0.00116 0.00000 -0.00210 -0.00210 3.13871 D5 -0.34907 -0.00187 0.00000 -0.00486 -0.00603 -0.35510 D6 1.78893 0.01903 0.00000 0.02943 0.02937 1.81830 D7 -2.45911 -0.01129 0.00000 -0.01255 -0.01133 -2.47043 D8 2.79486 -0.00284 0.00000 -0.00677 -0.00794 2.78692 D9 -1.35033 0.01806 0.00000 0.02752 0.02746 -1.32286 D10 0.68482 -0.01226 0.00000 -0.01446 -0.01324 0.67159 D11 1.14977 0.03486 0.00000 0.06415 0.06464 1.21441 D12 -3.04728 0.02054 0.00000 0.03585 0.03544 -3.01184 D13 -1.00222 0.00628 0.00000 0.01484 0.01455 -0.98767 D14 -0.97208 0.00505 0.00000 0.01731 0.01833 -0.95375 D15 1.11405 -0.00927 0.00000 -0.01099 -0.01087 1.10318 D16 -3.12408 -0.02352 0.00000 -0.03201 -0.03176 3.12735 D17 -3.01364 0.03147 0.00000 0.05627 0.05643 -2.95721 D18 -0.92751 0.01715 0.00000 0.02797 0.02723 -0.90028 D19 1.11755 0.00289 0.00000 0.00695 0.00634 1.12389 D20 -2.00313 -0.03386 0.00000 -0.06363 -0.06408 -2.06720 D21 1.13044 -0.02246 0.00000 -0.04104 -0.04150 1.08893 D22 2.17259 -0.01707 0.00000 -0.03245 -0.03205 2.14055 D23 -0.97703 -0.00567 0.00000 -0.00985 -0.00947 -0.98650 D24 0.13421 -0.00094 0.00000 -0.00983 -0.00976 0.12445 D25 -3.01541 0.01046 0.00000 0.01276 0.01281 -3.00260 D26 3.13766 0.00551 0.00000 0.01095 0.01096 -3.13456 D27 -0.00053 0.00177 0.00000 0.00397 0.00399 0.00346 D28 0.00425 -0.00610 0.00000 -0.01206 -0.01207 -0.00782 D29 -3.13394 -0.00984 0.00000 -0.01903 -0.01904 3.13020 Item Value Threshold Converged? Maximum Force 0.155684 0.000450 NO RMS Force 0.033852 0.000300 NO Maximum Displacement 1.002673 0.001800 NO RMS Displacement 0.294334 0.001200 NO Predicted change in Energy=-7.298700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455071 -4.063756 -2.468216 2 6 0 0.292747 -3.176960 -3.119810 3 6 0 -1.362168 -3.868425 -1.257352 4 6 0 -1.180723 -2.643028 -0.316822 5 6 0 -1.550086 -1.287509 -0.883383 6 6 0 -0.713202 -0.263323 -1.041099 7 1 0 -0.426054 -5.091901 -2.845724 8 1 0 0.892177 -3.486776 -3.980421 9 1 0 0.338706 -2.136747 -2.837421 10 1 0 -2.408136 -3.871207 -1.621433 11 1 0 -1.234860 -4.771025 -0.628588 12 1 0 -1.854073 -2.791326 0.551107 13 1 0 -0.144535 -2.630648 0.069754 14 1 0 -2.598944 -1.153094 -1.169240 15 1 0 -1.058106 0.688608 -1.452537 16 1 0 0.340736 -0.337638 -0.763111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330494 0.000000 3 C 1.525507 2.585656 0.000000 4 C 2.678345 3.211377 1.555351 0.000000 5 C 3.379098 3.459432 2.614630 1.514877 0.000000 6 C 4.067749 3.717829 3.669425 2.531037 1.331993 7 H 1.095644 2.063685 2.212720 3.600256 4.425791 8 H 2.105883 1.093596 3.555676 4.293108 4.515868 9 H 2.116544 1.078842 2.896256 2.986370 2.847280 10 H 2.137424 3.165736 1.107526 2.171860 2.820720 11 H 2.119560 3.328786 1.107357 2.151395 3.507018 12 H 3.562667 4.270033 2.161628 1.108465 2.100389 13 H 2.931130 3.265424 2.185391 1.106020 2.165194 14 H 3.841286 4.032696 2.985029 2.226627 1.095393 15 H 4.896960 4.421224 4.571335 3.522028 2.114479 16 H 4.174284 3.690268 3.951027 2.798006 2.119417 6 7 8 9 10 6 C 0.000000 7 H 5.162779 0.000000 8 H 4.648387 2.366790 0.000000 9 H 2.800536 3.052517 1.853472 0.000000 10 H 4.028202 2.630139 4.074884 3.468735 0.000000 11 H 4.556498 2.381769 4.172334 3.780804 1.781009 12 H 3.198047 4.344001 5.344182 4.088872 2.488586 13 H 2.676117 3.825838 4.267510 2.988164 3.085935 14 H 2.089051 4.800650 5.053388 3.518549 2.762068 15 H 1.092892 5.979527 5.256200 3.442618 4.758468 16 H 1.092514 5.246738 4.535663 2.745825 4.558413 11 12 13 14 15 11 H 0.000000 12 H 2.386276 0.000000 13 H 2.501541 1.783267 0.000000 14 H 3.904159 2.489625 3.121281 0.000000 15 H 5.524286 4.093665 3.764232 2.417914 0.000000 16 H 4.706965 3.544706 2.487377 3.077601 1.866882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.825416 0.115279 -0.075326 2 6 0 1.510187 1.402921 0.037912 3 6 0 0.915472 -1.108097 -0.125556 4 6 0 -0.541150 -1.038902 0.415349 5 6 0 -1.524846 -0.204167 -0.378636 6 6 0 -2.168955 0.869344 0.076231 7 1 0 2.893876 -0.117291 -0.144178 8 1 0 2.295566 2.163654 0.058336 9 1 0 0.490269 1.747051 0.110310 10 1 0 0.876061 -1.450318 -1.178145 11 1 0 1.430540 -1.898817 0.453846 12 1 0 -0.948933 -2.069458 0.396378 13 1 0 -0.522383 -0.712540 1.471955 14 1 0 -1.719496 -0.533468 -1.405065 15 1 0 -2.870668 1.416822 -0.558023 16 1 0 -2.021578 1.236092 1.094741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3268438 2.4025931 1.7923031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5805080958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.682135849 A.U. after 13 cycles Convg = 0.8089D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013389565 0.003698423 -0.010922009 2 6 -0.003897343 -0.007112508 0.004413031 3 6 -0.011873188 -0.009441864 0.000228951 4 6 0.008024251 0.002517401 0.013639389 5 6 0.003207197 0.013254201 -0.012779345 6 6 -0.005858625 -0.005295096 0.002073698 7 1 -0.004056746 0.010801310 0.006898924 8 1 -0.007813633 0.004725581 0.011094313 9 1 -0.000269087 -0.006037152 -0.002041352 10 1 0.011327697 -0.002462180 0.005318344 11 1 -0.004834127 0.011249187 -0.007623343 12 1 0.010340107 -0.003335044 -0.009747619 13 1 -0.013313758 0.001098323 -0.005986263 14 1 0.012142973 -0.003941748 0.002997695 15 1 0.005846423 -0.011603926 0.006197690 16 1 -0.012361704 0.001885092 -0.003762104 ------------------------------------------------------------------- Cartesian Forces: Max 0.013639389 RMS 0.008005240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019852778 RMS 0.007039994 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 3.39D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00296 0.00651 0.00676 0.01558 0.01584 Eigenvalues --- 0.02874 0.02874 0.02879 0.02881 0.03361 Eigenvalues --- 0.03951 0.05361 0.05446 0.09978 0.10588 Eigenvalues --- 0.13259 0.13644 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21999 0.22020 Eigenvalues --- 0.22080 0.28590 0.31101 0.31347 0.31527 Eigenvalues --- 0.31954 0.32035 0.32077 0.32954 0.33312 Eigenvalues --- 0.33396 0.33502 0.33565 0.33646 0.56288 Eigenvalues --- 0.57097 1.033291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61767361D-03. Quartic linear search produced a step of -0.16096. Iteration 1 RMS(Cart)= 0.07047116 RMS(Int)= 0.00083423 Iteration 2 RMS(Cart)= 0.00126207 RMS(Int)= 0.00009115 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00009115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51427 -0.01894 0.00308 -0.03761 -0.03453 2.47974 R2 2.88279 -0.00985 -0.00511 -0.01056 -0.01568 2.86711 R3 2.07047 -0.01262 0.00236 -0.03811 -0.03576 2.03471 R4 2.06660 -0.01435 0.00227 -0.04187 -0.03960 2.02699 R5 2.03872 -0.00637 0.00650 -0.03497 -0.02848 2.01024 R6 2.93919 -0.00779 -0.00585 -0.00523 -0.01107 2.92811 R7 2.09292 -0.01244 0.00229 -0.03856 -0.03627 2.05665 R8 2.09260 -0.01405 0.00254 -0.04348 -0.04095 2.05165 R9 2.86270 -0.00386 -0.00203 -0.00402 -0.00606 2.85664 R10 2.09469 -0.01347 0.00244 -0.04177 -0.03933 2.05536 R11 2.09008 -0.01455 0.00271 -0.04519 -0.04248 2.04759 R12 2.51710 -0.01985 0.00252 -0.03703 -0.03452 2.48259 R13 2.06999 -0.01289 0.00242 -0.03898 -0.03656 2.03344 R14 2.06527 -0.01429 0.00249 -0.04236 -0.03987 2.02539 R15 2.06455 -0.01301 0.00233 -0.03868 -0.03635 2.02820 A1 2.26217 -0.00752 -0.01582 0.01381 -0.00202 2.26015 A2 2.02843 0.00842 0.00749 0.01734 0.02481 2.05325 A3 1.99258 -0.00090 0.00833 -0.03116 -0.02284 1.96974 A4 2.09978 0.00070 0.00195 -0.00085 0.00109 2.10088 A5 2.13934 -0.00005 -0.00301 0.00650 0.00349 2.14283 A6 2.04406 -0.00066 0.00107 -0.00568 -0.00462 2.03944 A7 2.10772 -0.01671 -0.02588 0.00298 -0.02301 2.08471 A8 1.87582 0.00551 0.00439 -0.00502 -0.00065 1.87517 A9 1.85247 0.00587 0.01050 0.00442 0.01491 1.86738 A10 1.88698 0.00519 0.00710 -0.00832 -0.00112 1.88585 A11 1.86023 0.00453 0.00656 0.00485 0.01131 1.87154 A12 1.86835 -0.00364 -0.00100 0.00154 0.00091 1.86927 A13 2.03798 -0.00946 -0.01414 -0.00139 -0.01568 2.02230 A14 1.87257 -0.00200 0.00716 -0.02319 -0.01608 1.85649 A15 1.90654 0.00464 0.00065 -0.00127 -0.00080 1.90574 A16 1.83842 0.00738 0.00680 0.03979 0.04650 1.88492 A17 1.92744 0.00119 0.00143 -0.02161 -0.02016 1.90728 A18 1.87227 -0.00133 -0.00085 0.01031 0.00965 1.88192 A19 2.18844 -0.00049 -0.00415 0.00913 0.00499 2.19343 A20 2.02736 -0.00198 0.00246 -0.01653 -0.01406 2.01330 A21 2.06730 0.00246 0.00170 0.00741 0.00911 2.07641 A22 2.11301 0.00147 -0.00019 0.00778 0.00758 2.12059 A23 2.12196 0.00040 -0.00045 0.00304 0.00257 2.12453 A24 2.04821 -0.00188 0.00064 -0.01084 -0.01020 2.03801 D1 -3.14117 0.00030 0.00014 0.00950 0.00970 -3.13147 D2 -0.00245 -0.00010 0.00065 0.00182 0.00254 0.00009 D3 -0.00001 0.00008 -0.00017 -0.00085 -0.00109 -0.00111 D4 3.13871 -0.00033 0.00034 -0.00852 -0.00826 3.13045 D5 -0.35510 0.00050 0.00097 0.02652 0.02767 -0.32743 D6 1.81830 -0.00025 -0.00473 0.01245 0.00780 1.82611 D7 -2.47043 0.00091 0.00182 0.01401 0.01572 -2.45471 D8 2.78692 0.00072 0.00128 0.03668 0.03804 2.82496 D9 -1.32286 -0.00003 -0.00442 0.02261 0.01817 -1.30469 D10 0.67159 0.00113 0.00213 0.02417 0.02609 0.69768 D11 1.21441 -0.00139 -0.01040 -0.07571 -0.08614 1.12827 D12 -3.01184 0.00073 -0.00571 -0.04270 -0.04829 -3.06013 D13 -0.98767 0.00047 -0.00234 -0.04373 -0.04599 -1.03366 D14 -0.95375 -0.00068 -0.00295 -0.06316 -0.06629 -1.02004 D15 1.10318 0.00144 0.00175 -0.03015 -0.02844 1.07474 D16 3.12735 0.00118 0.00511 -0.03117 -0.02614 3.10121 D17 -2.95721 -0.00122 -0.00908 -0.06336 -0.07247 -3.02969 D18 -0.90028 0.00090 -0.00438 -0.03035 -0.03463 -0.93491 D19 1.12389 0.00064 -0.00102 -0.03137 -0.03233 1.09156 D20 -2.06720 -0.00213 0.01031 0.00311 0.01330 -2.05390 D21 1.08893 -0.00147 0.00668 0.00243 0.00901 1.09794 D22 2.14055 0.00063 0.00516 0.00435 0.00945 2.15000 D23 -0.98650 0.00130 0.00152 0.00367 0.00516 -0.98135 D24 0.12445 -0.00239 0.00157 -0.01894 -0.01722 0.10723 D25 -3.00260 -0.00173 -0.00206 -0.01963 -0.02151 -3.02411 D26 -3.13456 0.00100 -0.00176 0.01489 0.01311 -3.12145 D27 0.00346 0.00048 -0.00064 0.00628 0.00562 0.00908 D28 -0.00782 0.00029 0.00194 0.01541 0.01738 0.00955 D29 3.13020 -0.00023 0.00307 0.00680 0.00989 3.14009 Item Value Threshold Converged? Maximum Force 0.019853 0.000450 NO RMS Force 0.007040 0.000300 NO Maximum Displacement 0.215319 0.001800 NO RMS Displacement 0.070369 0.001200 NO Predicted change in Energy=-3.326378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462128 -4.022894 -2.450737 2 6 0 0.246591 -3.111423 -3.074330 3 6 0 -1.357207 -3.883527 -1.233633 4 6 0 -1.195709 -2.652737 -0.306273 5 6 0 -1.519907 -1.312705 -0.926242 6 6 0 -0.675841 -0.319105 -1.088079 7 1 0 -0.435681 -5.027351 -2.837645 8 1 0 0.827729 -3.372834 -3.937173 9 1 0 0.272033 -2.092889 -2.768464 10 1 0 -2.387935 -3.910383 -1.581980 11 1 0 -1.203238 -4.768296 -0.623555 12 1 0 -1.872811 -2.808510 0.530539 13 1 0 -0.185220 -2.631169 0.084243 14 1 0 -2.539947 -1.187202 -1.245064 15 1 0 -0.983208 0.611959 -1.520959 16 1 0 0.350887 -0.395687 -0.784942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312224 0.000000 3 C 1.517212 2.560562 0.000000 4 C 2.648433 3.154800 1.549491 0.000000 5 C 3.284525 3.312127 2.594240 1.511671 0.000000 6 C 3.952286 3.548677 3.631879 2.515417 1.313728 7 H 1.076722 2.047509 2.174948 3.553066 4.315970 8 H 2.072631 1.072639 3.513386 4.218563 4.338344 9 H 2.089225 1.063772 2.866446 2.920630 2.685800 10 H 2.115688 3.131482 1.088333 2.151860 2.816273 11 H 2.107952 3.294470 1.085688 2.139233 3.483247 12 H 3.514649 4.192696 2.129275 1.087652 2.117589 13 H 2.905116 3.223924 2.163042 1.083539 2.130919 14 H 3.716467 3.848848 2.944345 2.199112 1.076048 15 H 4.755825 4.217693 4.520157 3.489821 2.084722 16 H 4.073389 3.553505 3.909467 2.777653 2.088244 6 7 8 9 10 6 C 0.000000 7 H 5.028542 0.000000 8 H 4.438842 2.354271 0.000000 9 H 2.620777 3.019389 1.820147 0.000000 10 H 4.009050 2.575968 4.021988 3.433142 0.000000 11 H 4.504357 2.357636 4.129431 3.732943 1.748743 12 H 3.201531 4.281736 5.250888 3.999486 2.437665 13 H 2.638312 3.787063 4.212828 2.938837 3.043787 14 H 2.062311 4.659505 4.833805 3.323890 2.748150 15 H 1.071793 5.816808 4.999615 3.232353 4.735879 16 H 1.073279 5.126850 4.362034 2.611719 4.526533 11 12 13 14 15 11 H 0.000000 12 H 2.370869 0.000000 13 H 2.470759 1.754592 0.000000 14 H 3.872634 2.495291 3.065426 0.000000 15 H 5.459019 4.086520 3.705582 2.395106 0.000000 16 H 4.643389 3.535115 2.457697 3.032347 1.826714 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.776657 0.176833 0.065375 2 6 0 -1.379328 1.422593 -0.044812 3 6 0 -0.954551 -1.097294 0.117086 4 6 0 0.508697 -1.080868 -0.392381 5 6 0 1.468866 -0.211798 0.387326 6 6 0 2.118812 0.827237 -0.085811 7 1 0 -2.835154 -0.004996 0.141880 8 1 0 -2.095413 2.221096 -0.057842 9 1 0 -0.353677 1.695786 -0.115647 10 1 0 -0.948140 -1.439627 1.150156 11 1 0 -1.488774 -1.843373 -0.463165 12 1 0 0.863986 -2.107378 -0.337298 13 1 0 0.519956 -0.781389 -1.433650 14 1 0 1.620274 -0.498215 1.413445 15 1 0 2.799695 1.387047 0.523902 16 1 0 2.002222 1.150835 -1.102481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3141963 2.5626207 1.8732023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8804801959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685737705 A.U. after 13 cycles Convg = 0.5234D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655994 -0.004056661 0.003180298 2 6 0.002112555 0.001116131 -0.000560220 3 6 -0.003564004 0.003442020 -0.003539253 4 6 0.006946703 0.001683544 -0.000616250 5 6 -0.005738875 -0.005072500 -0.003613461 6 6 0.001075614 0.001779953 0.003288551 7 1 -0.001275652 -0.001087869 -0.000023654 8 1 0.000769903 0.000215278 -0.000877120 9 1 0.000310827 0.003578359 0.000701767 10 1 -0.000720423 -0.002385750 0.001017716 11 1 -0.002201466 -0.000168613 0.000529298 12 1 0.001600151 0.000460791 0.000738012 13 1 0.000739034 -0.000583755 0.000588967 14 1 -0.001096176 -0.000760716 -0.000562887 15 1 0.000460462 0.001136323 -0.000683565 16 1 0.001237341 0.000703466 0.000431801 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946703 RMS 0.002278882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005484548 RMS 0.001608079 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.08D+00 RLast= 2.31D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00302 0.00647 0.00676 0.01584 0.01597 Eigenvalues --- 0.02874 0.02875 0.02881 0.02888 0.03484 Eigenvalues --- 0.04105 0.05388 0.05484 0.09821 0.10385 Eigenvalues --- 0.13305 0.13522 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16032 0.21973 0.22043 Eigenvalues --- 0.22098 0.28430 0.30990 0.31526 0.31856 Eigenvalues --- 0.32007 0.32073 0.32327 0.33311 0.33381 Eigenvalues --- 0.33473 0.33564 0.33637 0.36310 0.57085 Eigenvalues --- 0.58629 0.963401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.81159593D-03. Quartic linear search produced a step of -0.10846. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.08921879 RMS(Int)= 0.00284521 Iteration 2 RMS(Cart)= 0.00682821 RMS(Int)= 0.00011488 Iteration 3 RMS(Cart)= 0.00002392 RMS(Int)= 0.00011449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47974 0.00548 0.00374 0.00569 0.00944 2.48918 R2 2.86711 -0.00118 0.00170 -0.01162 -0.00992 2.85719 R3 2.03471 0.00099 0.00388 -0.00015 0.00373 2.03844 R4 2.02699 0.00107 0.00430 -0.00069 0.00361 2.03060 R5 2.01024 0.00364 0.00309 0.01168 0.01477 2.02501 R6 2.92811 -0.00023 0.00120 -0.00989 -0.00869 2.91942 R7 2.05665 0.00042 0.00393 -0.00144 0.00249 2.05914 R8 2.05165 0.00012 0.00444 -0.00240 0.00204 2.05369 R9 2.85664 -0.00062 0.00066 -0.00492 -0.00426 2.85238 R10 2.05536 -0.00049 0.00427 -0.00357 0.00070 2.05606 R11 2.04759 0.00089 0.00461 -0.00082 0.00378 2.05137 R12 2.48259 0.00415 0.00374 0.00333 0.00707 2.48966 R13 2.03344 0.00112 0.00396 0.00007 0.00403 2.03747 R14 2.02539 0.00113 0.00432 -0.00032 0.00401 2.02940 R15 2.02820 0.00126 0.00394 0.00022 0.00417 2.03237 A1 2.26015 -0.00252 0.00022 -0.02757 -0.02735 2.23280 A2 2.05325 0.00239 -0.00269 0.02147 0.01878 2.07203 A3 1.96974 0.00013 0.00248 0.00612 0.00859 1.97833 A4 2.10088 0.00041 -0.00012 0.00405 0.00393 2.10481 A5 2.14283 0.00022 -0.00038 -0.00204 -0.00242 2.14040 A6 2.03944 -0.00063 0.00050 -0.00202 -0.00152 2.03792 A7 2.08471 -0.00401 0.00250 -0.04446 -0.04185 2.04285 A8 1.87517 0.00228 0.00007 0.02471 0.02505 1.90022 A9 1.86738 0.00110 -0.00162 0.01216 0.01031 1.87768 A10 1.88585 0.00156 0.00012 0.02129 0.02171 1.90757 A11 1.87154 0.00093 -0.00123 0.00554 0.00419 1.87573 A12 1.86927 -0.00184 -0.00010 -0.01890 -0.01911 1.85016 A13 2.02230 -0.00318 0.00170 -0.02785 -0.02623 1.99607 A14 1.85649 0.00039 0.00174 -0.00613 -0.00470 1.85179 A15 1.90574 0.00164 0.00009 0.01926 0.01954 1.92527 A16 1.88492 -0.00011 -0.00504 -0.00045 -0.00582 1.87910 A17 1.90728 0.00224 0.00219 0.02230 0.02466 1.93194 A18 1.88192 -0.00099 -0.00105 -0.00758 -0.00857 1.87335 A19 2.19343 -0.00167 -0.00054 -0.00950 -0.01028 2.18315 A20 2.01330 0.00007 0.00152 0.00019 0.00148 2.01478 A21 2.07641 0.00160 -0.00099 0.00896 0.00773 2.08414 A22 2.12059 0.00054 -0.00082 0.00311 0.00229 2.12288 A23 2.12453 0.00046 -0.00028 0.00174 0.00146 2.12600 A24 2.03801 -0.00100 0.00111 -0.00487 -0.00376 2.03425 D1 -3.13147 -0.00010 -0.00105 -0.00142 -0.00249 -3.13396 D2 0.00009 -0.00010 -0.00028 -0.00292 -0.00321 -0.00312 D3 -0.00111 0.00002 0.00012 0.00134 0.00148 0.00037 D4 3.13045 0.00002 0.00090 -0.00015 0.00076 3.13121 D5 -0.32743 0.00003 -0.00300 0.03508 0.03214 -0.29529 D6 1.82611 0.00118 -0.00085 0.05280 0.05183 1.87794 D7 -2.45471 0.00069 -0.00170 0.04881 0.04714 -2.40757 D8 2.82496 -0.00009 -0.00413 0.03232 0.02828 2.85324 D9 -1.30469 0.00105 -0.00197 0.05005 0.04797 -1.25672 D10 0.69768 0.00056 -0.00283 0.04606 0.04328 0.74096 D11 1.12827 0.00278 0.00934 0.12215 0.13131 1.25959 D12 -3.06013 0.00096 0.00524 0.09984 0.10506 -2.95507 D13 -1.03366 0.00082 0.00499 0.09730 0.10221 -0.93146 D14 -1.02004 0.00131 0.00719 0.10296 0.11011 -0.90993 D15 1.07474 -0.00052 0.00308 0.08065 0.08386 1.15860 D16 3.10121 -0.00066 0.00284 0.07811 0.08101 -3.10097 D17 -3.02969 0.00221 0.00786 0.11158 0.11940 -2.91029 D18 -0.93491 0.00038 0.00376 0.08927 0.09314 -0.84176 D19 1.09156 0.00024 0.00351 0.08673 0.09029 1.18185 D20 -2.05390 -0.00300 -0.00144 -0.14478 -0.14606 -2.19997 D21 1.09794 -0.00197 -0.00098 -0.10416 -0.10505 0.99289 D22 2.15000 -0.00137 -0.00103 -0.11869 -0.11976 2.03023 D23 -0.98135 -0.00035 -0.00056 -0.07807 -0.07875 -1.06010 D24 0.10723 -0.00135 0.00187 -0.12153 -0.11966 -0.01243 D25 -3.02411 -0.00032 0.00233 -0.08091 -0.07864 -3.10275 D26 -3.12145 0.00024 -0.00142 0.01758 0.01621 -3.10524 D27 0.00908 0.00024 -0.00061 0.01586 0.01529 0.02437 D28 0.00955 -0.00083 -0.00188 -0.02442 -0.02635 -0.01680 D29 3.14009 -0.00082 -0.00107 -0.02615 -0.02727 3.11282 Item Value Threshold Converged? Maximum Force 0.005485 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.280876 0.001800 NO RMS Displacement 0.090296 0.001200 NO Predicted change in Energy=-2.223276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494072 -4.047255 -2.458596 2 6 0 0.291520 -3.150671 -3.018992 3 6 0 -1.391907 -3.873438 -1.254560 4 6 0 -1.122907 -2.651617 -0.348205 5 6 0 -1.522803 -1.327663 -0.952823 6 6 0 -0.730497 -0.282661 -1.079105 7 1 0 -0.535845 -5.037804 -2.883629 8 1 0 0.878857 -3.401836 -3.883054 9 1 0 0.374129 -2.146307 -2.654674 10 1 0 -2.429005 -3.852852 -1.588240 11 1 0 -1.292575 -4.763995 -0.639658 12 1 0 -1.724177 -2.801190 0.546162 13 1 0 -0.082443 -2.633517 -0.039166 14 1 0 -2.555322 -1.248646 -1.253056 15 1 0 -1.083110 0.645247 -1.488911 16 1 0 0.298566 -0.310549 -0.767788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317217 0.000000 3 C 1.511960 2.543529 0.000000 4 C 2.607104 3.063130 1.544891 0.000000 5 C 3.274419 3.299118 2.566934 1.509415 0.000000 6 C 4.016350 3.610147 3.655398 2.510011 1.317470 7 H 1.078696 2.064976 2.177719 3.530851 4.297354 8 H 2.081005 1.074547 3.505390 4.130986 4.319308 9 H 2.099005 1.071587 2.839399 2.795757 2.676719 10 H 2.130559 3.152993 1.089650 2.164843 2.757088 11 H 2.111837 3.282285 1.086767 2.139129 3.458244 12 H 3.477701 4.110413 2.121961 1.088021 2.111584 13 H 2.832267 3.047402 2.174692 1.085541 2.148176 14 H 3.678899 3.852368 2.871075 2.199749 1.078183 15 H 4.827716 4.317378 4.535283 3.488855 2.091195 16 H 4.177330 3.624123 3.973516 2.770783 2.094313 6 7 8 9 10 6 C 0.000000 7 H 5.089753 0.000000 8 H 4.492372 2.382567 0.000000 9 H 2.678767 3.039939 1.827572 0.000000 10 H 3.986278 2.581899 4.051116 3.450672 0.000000 11 H 4.537775 2.383908 4.134031 3.700065 1.738235 12 H 3.157829 4.263572 5.172477 3.882925 2.481621 13 H 2.651032 3.751952 4.036073 2.699391 3.064761 14 H 2.072046 4.592906 4.831843 3.369275 2.628725 15 H 1.073913 5.877229 5.095107 3.357875 4.696190 16 H 1.075484 5.245948 4.426926 2.633639 4.545404 11 12 13 14 15 11 H 0.000000 12 H 2.333464 0.000000 13 H 2.522687 1.751004 0.000000 14 H 3.785296 2.517613 3.083266 0.000000 15 H 5.479508 4.053445 3.722014 2.410367 0.000000 16 H 4.730891 3.467167 2.464191 3.043056 1.828276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.787920 0.180760 -0.106615 2 6 0 1.369449 1.416789 0.072753 3 6 0 0.962134 -1.085506 -0.132557 4 6 0 -0.462339 -1.007488 0.460298 5 6 0 -1.447611 -0.237996 -0.385547 6 6 0 -2.182259 0.770862 0.036622 7 1 0 2.840983 0.007728 -0.263790 8 1 0 2.064257 2.236413 0.062226 9 1 0 0.337228 1.661124 0.224801 10 1 0 0.905811 -1.448650 -1.158370 11 1 0 1.506226 -1.843747 0.424306 12 1 0 -0.817128 -2.033733 0.529114 13 1 0 -0.429198 -0.608374 1.469262 14 1 0 -1.569267 -0.595436 -1.395455 15 1 0 -2.891378 1.258742 -0.605573 16 1 0 -2.111295 1.141409 1.043759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4908741 2.5133556 1.8819817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1839291676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687722813 A.U. after 13 cycles Convg = 0.4948D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323631 -0.000892109 -0.002296075 2 6 0.000295687 -0.000769628 0.001614688 3 6 0.000502230 -0.000473544 0.000841022 4 6 -0.001370031 -0.000098248 0.001377174 5 6 -0.000215408 0.002109126 0.000893629 6 6 -0.001692336 0.000267089 0.001529517 7 1 -0.000136489 0.001269400 -0.000764694 8 1 0.000082633 0.000445556 0.000557944 9 1 -0.000221034 -0.001883995 -0.001115598 10 1 0.000896358 0.000468198 0.000189921 11 1 -0.000302967 -0.000293896 -0.000252780 12 1 0.001156255 0.001345769 0.001192180 13 1 -0.000795195 -0.000221029 -0.002025258 14 1 0.001209015 -0.001205021 -0.001360618 15 1 0.000616280 -0.000251596 0.000083304 16 1 -0.000348627 0.000183928 -0.000464356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002296075 RMS 0.001008382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003307328 RMS 0.000973159 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.93D-01 RLast= 4.35D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00345 0.00472 0.00685 0.01588 0.01735 Eigenvalues --- 0.02872 0.02875 0.02887 0.02894 0.03684 Eigenvalues --- 0.04851 0.05454 0.05832 0.09716 0.10064 Eigenvalues --- 0.13255 0.13507 0.15641 0.15994 0.16000 Eigenvalues --- 0.16003 0.16027 0.16496 0.21918 0.22066 Eigenvalues --- 0.22370 0.28223 0.30893 0.31528 0.31963 Eigenvalues --- 0.32068 0.32150 0.32613 0.33311 0.33371 Eigenvalues --- 0.33562 0.33633 0.33650 0.36297 0.57135 Eigenvalues --- 0.59163 1.000361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31698131D-03. Quartic linear search produced a step of 0.37232. Iteration 1 RMS(Cart)= 0.10667895 RMS(Int)= 0.00481718 Iteration 2 RMS(Cart)= 0.00796476 RMS(Int)= 0.00005703 Iteration 3 RMS(Cart)= 0.00002958 RMS(Int)= 0.00005438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48918 -0.00186 0.00351 -0.00548 -0.00197 2.48721 R2 2.85719 0.00201 -0.00369 0.00244 -0.00126 2.85593 R3 2.03844 -0.00086 0.00139 -0.00488 -0.00349 2.03495 R4 2.03060 -0.00051 0.00134 -0.00391 -0.00256 2.02804 R5 2.02501 -0.00216 0.00550 -0.00578 -0.00028 2.02473 R6 2.91942 0.00215 -0.00324 0.00344 0.00021 2.91963 R7 2.05914 -0.00090 0.00093 -0.00525 -0.00432 2.05482 R8 2.05369 0.00007 0.00076 -0.00137 -0.00061 2.05308 R9 2.85238 0.00081 -0.00159 0.00103 -0.00055 2.85183 R10 2.05606 0.00016 0.00026 -0.00090 -0.00064 2.05542 R11 2.05137 -0.00134 0.00141 -0.00734 -0.00593 2.04544 R12 2.48966 -0.00081 0.00263 -0.00340 -0.00077 2.48889 R13 2.03747 -0.00087 0.00150 -0.00494 -0.00344 2.03403 R14 2.02940 -0.00045 0.00149 -0.00351 -0.00202 2.02738 R15 2.03237 -0.00047 0.00155 -0.00341 -0.00185 2.03052 A1 2.23280 0.00061 -0.01018 -0.01255 -0.02278 2.21002 A2 2.07203 -0.00111 0.00699 0.00122 0.00816 2.08019 A3 1.97833 0.00050 0.00320 0.01143 0.01458 1.99291 A4 2.10481 0.00041 0.00146 0.00572 0.00719 2.11200 A5 2.14040 0.00007 -0.00090 -0.00265 -0.00355 2.13685 A6 2.03792 -0.00048 -0.00057 -0.00307 -0.00364 2.03429 A7 2.04285 0.00331 -0.01558 -0.00857 -0.02415 2.01871 A8 1.90022 -0.00040 0.00932 -0.00301 0.00618 1.90639 A9 1.87768 -0.00172 0.00384 0.00573 0.00961 1.88730 A10 1.90757 -0.00195 0.00808 -0.01374 -0.00565 1.90191 A11 1.87573 0.00015 0.00156 0.01896 0.02060 1.89632 A12 1.85016 0.00041 -0.00712 0.00239 -0.00478 1.84538 A13 1.99607 0.00081 -0.00977 -0.01179 -0.02162 1.97445 A14 1.85179 0.00088 -0.00175 0.02277 0.02095 1.87274 A15 1.92527 -0.00067 0.00727 -0.00945 -0.00224 1.92304 A16 1.87910 -0.00126 -0.00217 0.00354 0.00139 1.88049 A17 1.93194 0.00016 0.00918 -0.00546 0.00364 1.93558 A18 1.87335 0.00005 -0.00319 0.00300 -0.00021 1.87314 A19 2.18315 0.00122 -0.00383 0.00418 0.00019 2.18334 A20 2.01478 -0.00113 0.00055 -0.00631 -0.00593 2.00885 A21 2.08414 -0.00008 0.00288 0.00382 0.00653 2.09067 A22 2.12288 0.00045 0.00085 0.00428 0.00508 2.12796 A23 2.12600 0.00005 0.00054 0.00011 0.00060 2.12660 A24 2.03425 -0.00050 -0.00140 -0.00419 -0.00565 2.02860 D1 -3.13396 -0.00037 -0.00093 -0.01926 -0.02018 3.12905 D2 -0.00312 -0.00040 -0.00120 -0.01932 -0.02051 -0.02363 D3 0.00037 -0.00010 0.00055 -0.00102 -0.00048 -0.00011 D4 3.13121 -0.00012 0.00028 -0.00108 -0.00081 3.13040 D5 -0.29529 0.00127 0.01196 0.11770 0.12970 -0.16559 D6 1.87794 0.00082 0.01930 0.08988 0.10912 1.98706 D7 -2.40757 0.00019 0.01755 0.09414 0.11174 -2.29584 D8 2.85324 0.00101 0.01053 0.10031 0.11086 2.96410 D9 -1.25672 0.00056 0.01786 0.07249 0.09028 -1.16644 D10 0.74096 -0.00007 0.01611 0.07675 0.09290 0.83385 D11 1.25959 0.00090 0.04889 0.02492 0.07391 1.33349 D12 -2.95507 0.00039 0.03911 0.03783 0.07698 -2.87809 D13 -0.93146 0.00060 0.03805 0.04920 0.08729 -0.84417 D14 -0.90993 0.00056 0.04100 0.04742 0.08841 -0.82151 D15 1.15860 0.00005 0.03122 0.06034 0.09149 1.25009 D16 -3.10097 0.00026 0.03016 0.07170 0.10180 -2.99917 D17 -2.91029 0.00099 0.04445 0.04154 0.08602 -2.82427 D18 -0.84176 0.00048 0.03468 0.05445 0.08909 -0.75267 D19 1.18185 0.00070 0.03362 0.06582 0.09941 1.28126 D20 -2.19997 -0.00065 -0.05438 -0.06162 -0.11598 -2.31595 D21 0.99289 -0.00082 -0.03911 -0.10071 -0.13976 0.85313 D22 2.03023 -0.00138 -0.04459 -0.08544 -0.13010 1.90014 D23 -1.06010 -0.00154 -0.02932 -0.12453 -0.15387 -1.21397 D24 -0.01243 -0.00079 -0.04455 -0.08811 -0.13268 -0.14511 D25 -3.10275 -0.00095 -0.02928 -0.12720 -0.15646 3.02397 D26 -3.10524 -0.00021 0.00603 -0.02417 -0.01816 -3.12341 D27 0.02437 0.00016 0.00569 -0.00391 0.00175 0.02613 D28 -0.01680 -0.00007 -0.00981 0.01608 0.00630 -0.01050 D29 3.11282 0.00031 -0.01015 0.03634 0.02622 3.13904 Item Value Threshold Converged? Maximum Force 0.003307 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.296862 0.001800 NO RMS Displacement 0.107527 0.001200 NO Predicted change in Energy=-1.035892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542388 -4.056005 -2.484195 2 6 0 0.347169 -3.208609 -2.956347 3 6 0 -1.410325 -3.864231 -1.261934 4 6 0 -1.062301 -2.645291 -0.378708 5 6 0 -1.531947 -1.335905 -0.963848 6 6 0 -0.800858 -0.244791 -1.062008 7 1 0 -0.688643 -4.997593 -2.985818 8 1 0 0.925059 -3.443153 -3.829716 9 1 0 0.527722 -2.253965 -2.504641 10 1 0 -2.450872 -3.792483 -1.569303 11 1 0 -1.343627 -4.763145 -0.655416 12 1 0 -1.567085 -2.782220 0.574969 13 1 0 0.001336 -2.619886 -0.179655 14 1 0 -2.556560 -1.324459 -1.293388 15 1 0 -1.192570 0.665465 -1.473091 16 1 0 0.224297 -0.218484 -0.741195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 C 1.511296 2.527778 0.000000 4 C 2.587180 2.991347 1.545000 0.000000 5 C 3.269500 3.317854 2.548741 1.509122 0.000000 6 C 4.076123 3.700095 3.675836 2.509513 1.317064 7 H 1.076849 2.067423 2.185660 3.531284 4.267023 8 H 2.083126 1.073191 3.496402 4.061482 4.323260 9 H 2.095925 1.071440 2.809502 2.683449 2.731138 10 H 2.132787 3.177079 1.087364 2.159096 2.691798 11 H 2.118128 3.251101 1.086444 2.154301 3.446240 12 H 3.468576 4.039353 2.137647 1.087684 2.112112 13 H 2.769292 2.859408 2.170832 1.082400 2.148144 14 H 3.596700 3.840194 2.786626 2.194094 1.076364 15 H 4.872100 4.424850 4.539841 3.489377 2.092842 16 H 4.283973 3.723284 4.029222 2.770582 2.093465 6 7 8 9 10 6 C 0.000000 7 H 5.128622 0.000000 8 H 4.568207 2.394260 0.000000 9 H 2.807685 3.039501 1.824244 0.000000 10 H 3.945379 2.562080 4.077794 3.480505 0.000000 11 H 4.568965 2.432025 4.118919 3.635597 1.733022 12 H 3.115340 4.284710 5.103808 3.761817 2.529746 13 H 2.657657 3.742207 3.854085 2.411750 3.052774 14 H 2.074056 4.454811 4.800363 3.441498 2.485647 15 H 1.072844 5.883240 5.188331 3.542114 4.633129 16 H 1.074503 5.358327 4.519791 2.710164 4.540458 11 12 13 14 15 11 H 0.000000 12 H 2.342614 0.000000 13 H 2.574652 1.748072 0.000000 14 H 3.701725 2.568051 3.075933 0.000000 15 H 5.491923 4.027573 3.727187 2.419207 0.000000 16 H 4.808293 3.393240 2.476241 3.043232 1.823335 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.795456 0.168684 -0.174334 2 6 0 1.400479 1.390784 0.113387 3 6 0 0.954003 -1.085746 -0.125602 4 6 0 -0.440153 -0.931531 0.522141 5 6 0 -1.440572 -0.250477 -0.379400 6 6 0 -2.238354 0.733359 -0.018476 7 1 0 2.817991 0.002869 -0.468495 8 1 0 2.080853 2.218949 0.058853 9 1 0 0.393540 1.616288 0.401839 10 1 0 0.834331 -1.476058 -1.133419 11 1 0 1.508684 -1.844014 0.420036 12 1 0 -0.811254 -1.931953 0.733081 13 1 0 -0.356964 -0.412480 1.468320 14 1 0 -1.494446 -0.642809 -1.380266 15 1 0 -2.943645 1.170394 -0.698592 16 1 0 -2.214249 1.148376 0.972350 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6652346 2.4485408 1.8833869 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4124815195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688695465 A.U. after 12 cycles Convg = 0.8481D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124283 0.000108592 -0.000501389 2 6 0.000576953 -0.000738670 0.000410568 3 6 0.000488995 -0.000071802 0.001726425 4 6 -0.003351253 -0.000984879 0.001457080 5 6 0.001952032 0.001937478 -0.000296645 6 6 -0.001009170 -0.000504888 -0.000279511 7 1 -0.000301396 0.000395320 -0.000878193 8 1 0.000167816 0.000140985 -0.000378806 9 1 -0.000028116 -0.000955927 -0.001125932 10 1 -0.000411569 0.000086457 -0.000844580 11 1 0.001088359 -0.000192212 0.000217256 12 1 0.000337134 -0.000016360 0.000446985 13 1 0.000716834 0.000217571 -0.000133939 14 1 -0.000208156 0.000232909 -0.000475968 15 1 -0.000428255 0.000307729 0.000261239 16 1 0.000285507 0.000037697 0.000395412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351253 RMS 0.000856736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005385412 RMS 0.001125735 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.39D-01 RLast= 5.12D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00335 0.00493 0.00753 0.01603 0.01757 Eigenvalues --- 0.02868 0.02875 0.02892 0.02963 0.03806 Eigenvalues --- 0.04864 0.05469 0.05984 0.09523 0.09870 Eigenvalues --- 0.13137 0.13633 0.15692 0.15999 0.16002 Eigenvalues --- 0.16019 0.16039 0.16407 0.21817 0.22071 Eigenvalues --- 0.22367 0.28400 0.30861 0.31553 0.31962 Eigenvalues --- 0.32075 0.32270 0.32525 0.33312 0.33377 Eigenvalues --- 0.33562 0.33633 0.33655 0.36662 0.57240 Eigenvalues --- 0.59523 0.976721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.53928439D-04. Quartic linear search produced a step of 0.06837. Iteration 1 RMS(Cart)= 0.04809999 RMS(Int)= 0.00120245 Iteration 2 RMS(Cart)= 0.00185231 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 -0.00012 -0.00013 0.00057 0.00043 2.48765 R2 2.85593 0.00244 -0.00009 0.00491 0.00482 2.86076 R3 2.03495 0.00010 -0.00024 -0.00010 -0.00034 2.03461 R4 2.02804 0.00037 -0.00018 0.00064 0.00046 2.02850 R5 2.02473 -0.00133 -0.00002 -0.00133 -0.00135 2.02338 R6 2.91963 0.00137 0.00001 0.00211 0.00212 2.92175 R7 2.05482 0.00064 -0.00030 0.00131 0.00102 2.05584 R8 2.05308 0.00035 -0.00004 0.00042 0.00038 2.05346 R9 2.85183 0.00171 -0.00004 0.00435 0.00431 2.85614 R10 2.05542 0.00024 -0.00004 -0.00020 -0.00024 2.05518 R11 2.04544 0.00068 -0.00041 0.00146 0.00105 2.04649 R12 2.48889 -0.00080 -0.00005 -0.00110 -0.00115 2.48774 R13 2.03403 0.00035 -0.00024 0.00072 0.00048 2.03452 R14 2.02738 0.00032 -0.00014 0.00062 0.00048 2.02786 R15 2.03052 0.00039 -0.00013 0.00100 0.00087 2.03139 A1 2.21002 0.00345 -0.00156 0.00554 0.00396 2.21398 A2 2.08019 -0.00222 0.00056 -0.00438 -0.00383 2.07636 A3 1.99291 -0.00123 0.00100 -0.00106 -0.00007 1.99284 A4 2.11200 -0.00015 0.00049 0.00109 0.00156 2.11356 A5 2.13685 0.00065 -0.00024 0.00261 0.00235 2.13920 A6 2.03429 -0.00051 -0.00025 -0.00382 -0.00409 2.03020 A7 2.01871 0.00539 -0.00165 0.00813 0.00647 2.02517 A8 1.90639 -0.00206 0.00042 -0.00879 -0.00837 1.89802 A9 1.88730 -0.00190 0.00066 -0.00146 -0.00082 1.88648 A10 1.90191 -0.00142 -0.00039 -0.00255 -0.00293 1.89898 A11 1.89632 -0.00140 0.00141 0.00121 0.00262 1.89894 A12 1.84538 0.00108 -0.00033 0.00323 0.00290 1.84828 A13 1.97445 0.00180 -0.00148 -0.00209 -0.00359 1.97086 A14 1.87274 -0.00061 0.00143 0.00364 0.00507 1.87781 A15 1.92304 -0.00022 -0.00015 -0.00056 -0.00074 1.92229 A16 1.88049 -0.00027 0.00010 0.00697 0.00708 1.88757 A17 1.93558 -0.00090 0.00025 -0.00553 -0.00531 1.93027 A18 1.87314 0.00015 -0.00001 -0.00191 -0.00192 1.87122 A19 2.18334 0.00104 0.00001 0.00202 0.00201 2.18535 A20 2.00885 -0.00018 -0.00041 -0.00038 -0.00080 2.00805 A21 2.09067 -0.00087 0.00045 -0.00193 -0.00151 2.08917 A22 2.12796 -0.00023 0.00035 -0.00037 -0.00007 2.12789 A23 2.12660 0.00006 0.00004 0.00078 0.00077 2.12737 A24 2.02860 0.00017 -0.00039 -0.00028 -0.00072 2.02788 D1 3.12905 0.00023 -0.00138 0.00957 0.00818 3.13723 D2 -0.02363 -0.00015 -0.00140 -0.00331 -0.00471 -0.02834 D3 -0.00011 0.00005 -0.00003 -0.00120 -0.00123 -0.00134 D4 3.13040 -0.00033 -0.00006 -0.01408 -0.01413 3.11628 D5 -0.16559 0.00029 0.00887 0.06589 0.07475 -0.09084 D6 1.98706 0.00069 0.00746 0.06139 0.06884 2.05590 D7 -2.29584 -0.00012 0.00764 0.05985 0.06749 -2.22835 D8 2.96410 0.00045 0.00758 0.07617 0.08375 3.04785 D9 -1.16644 0.00086 0.00617 0.07167 0.07784 -1.08860 D10 0.83385 0.00005 0.00635 0.07013 0.07649 0.91034 D11 1.33349 -0.00017 0.00505 -0.05285 -0.04779 1.28570 D12 -2.87809 0.00015 0.00526 -0.04306 -0.03780 -2.91590 D13 -0.84417 -0.00014 0.00597 -0.04357 -0.03761 -0.88178 D14 -0.82151 -0.00022 0.00604 -0.04506 -0.03902 -0.86053 D15 1.25009 0.00009 0.00625 -0.03528 -0.02903 1.22105 D16 -2.99917 -0.00020 0.00696 -0.03579 -0.02884 -3.02801 D17 -2.82427 0.00000 0.00588 -0.04818 -0.04229 -2.86655 D18 -0.75267 0.00032 0.00609 -0.03839 -0.03230 -0.78497 D19 1.28126 0.00003 0.00680 -0.03890 -0.03210 1.24916 D20 -2.31595 -0.00062 -0.00793 -0.05726 -0.06519 -2.38114 D21 0.85313 -0.00032 -0.00955 -0.04499 -0.05455 0.79859 D22 1.90014 -0.00075 -0.00889 -0.06512 -0.07402 1.82611 D23 -1.21397 -0.00045 -0.01052 -0.05285 -0.06338 -1.27735 D24 -0.14511 -0.00026 -0.00907 -0.06388 -0.07294 -0.21805 D25 3.02397 0.00003 -0.01070 -0.05161 -0.06229 2.96168 D26 -3.12341 0.00054 -0.00124 0.01948 0.01824 -3.10517 D27 0.02613 -0.00010 0.00012 0.00012 0.00023 0.02636 D28 -0.01050 0.00024 0.00043 0.00671 0.00715 -0.00335 D29 3.13904 -0.00040 0.00179 -0.01266 -0.01086 3.12818 Item Value Threshold Converged? Maximum Force 0.005385 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.172097 0.001800 NO RMS Displacement 0.048484 0.001200 NO Predicted change in Energy=-2.532066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560738 -4.055938 -2.494411 2 6 0 0.354009 -3.232116 -2.960758 3 6 0 -1.398193 -3.870712 -1.246975 4 6 0 -1.057748 -2.638099 -0.377919 5 6 0 -1.519397 -1.337612 -0.994323 6 6 0 -0.813294 -0.227587 -1.042418 7 1 0 -0.760463 -4.969469 -3.028068 8 1 0 0.898804 -3.458715 -3.857485 9 1 0 0.582842 -2.298378 -2.489352 10 1 0 -2.446270 -3.818741 -1.533964 11 1 0 -1.300133 -4.765873 -0.638805 12 1 0 -1.564269 -2.759087 0.576846 13 1 0 0.005569 -2.607190 -0.174940 14 1 0 -2.522779 -1.348877 -1.384458 15 1 0 -1.206498 0.677115 -1.464847 16 1 0 0.186969 -0.173475 -0.652420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316406 0.000000 3 C 1.513848 2.532799 0.000000 4 C 2.595540 3.002828 1.546123 0.000000 5 C 3.249398 3.311445 2.548552 1.511404 0.000000 6 C 4.102236 3.750976 3.695445 2.512347 1.316454 7 H 1.076671 2.065181 2.187753 3.542169 4.231134 8 H 2.084445 1.073437 3.501529 4.075400 4.306329 9 H 2.096859 1.070726 2.817842 2.695385 2.752743 10 H 2.129308 3.197098 1.087901 2.158321 2.703018 11 H 2.119902 3.237292 1.086646 2.157367 3.453613 12 H 3.481597 4.051937 2.142338 1.087555 2.119239 13 H 2.792762 2.876234 2.171703 1.082958 2.146797 14 H 3.522751 3.782489 2.764642 2.195799 1.076619 15 H 4.886594 4.467105 4.557076 3.492017 2.092468 16 H 4.361825 3.835572 4.066423 2.774715 2.093752 6 7 8 9 10 6 C 0.000000 7 H 5.141114 0.000000 8 H 4.614766 2.392379 0.000000 9 H 2.886346 3.037994 1.821538 0.000000 10 H 3.975502 2.529520 4.088752 3.521333 0.000000 11 H 4.582134 2.457900 4.111433 3.613675 1.735511 12 H 3.097495 4.304335 5.120498 3.771460 2.521172 13 H 2.661872 3.782526 3.883825 2.405226 3.053902 14 H 2.072830 4.349241 4.719588 3.430339 2.475567 15 H 1.073099 5.875928 5.221312 3.620070 4.664175 16 H 1.074965 5.435337 4.644561 2.836591 4.582470 11 12 13 14 15 11 H 0.000000 12 H 2.361094 0.000000 13 H 2.565139 1.747183 0.000000 14 H 3.704959 2.598874 3.072268 0.000000 15 H 5.506108 4.012978 3.730901 2.417375 0.000000 16 H 4.827191 3.356087 2.486737 3.043055 1.823538 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.795753 0.167249 -0.186424 2 6 0 1.421310 1.387158 0.136901 3 6 0 0.955884 -1.090050 -0.111882 4 6 0 -0.448380 -0.931883 0.515430 5 6 0 -1.423462 -0.222050 -0.395445 6 6 0 -2.266036 0.717503 -0.020798 7 1 0 2.798882 0.007034 -0.543194 8 1 0 2.098093 2.215931 0.051069 9 1 0 0.431706 1.615467 0.476035 10 1 0 0.848109 -1.498511 -1.114415 11 1 0 1.510689 -1.833296 0.454312 12 1 0 -0.834192 -1.929262 0.713322 13 1 0 -0.375977 -0.421474 1.467816 14 1 0 -1.423498 -0.562179 -1.416925 15 1 0 -2.959668 1.164089 -0.707076 16 1 0 -2.304562 1.074646 0.992373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6849676 2.4188227 1.8734743 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0756717318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689012671 A.U. after 11 cycles Convg = 0.2586D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004123 0.001231466 0.000031796 2 6 -0.000329913 -0.000431729 0.000025200 3 6 0.000378200 0.000315449 0.000715309 4 6 -0.001056508 -0.000916232 -0.001160578 5 6 0.000156301 0.000717946 0.000975812 6 6 -0.000231811 0.000191953 0.000797727 7 1 -0.000163618 -0.000192973 -0.000137435 8 1 0.000142617 -0.000263692 -0.000073122 9 1 0.000173412 -0.000371521 -0.000130025 10 1 -0.000212660 -0.000130426 -0.000254057 11 1 0.000795390 -0.000057694 0.000300364 12 1 -0.000249899 -0.000030802 -0.000099939 13 1 0.000574421 0.000038521 0.000087811 14 1 0.000005832 0.000187537 -0.000561250 15 1 -0.000180732 -0.000100824 -0.000315750 16 1 0.000194845 -0.000186978 -0.000201864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231466 RMS 0.000463778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002183517 RMS 0.000554389 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.25D+00 RLast= 2.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00208 0.00497 0.00740 0.01613 0.01856 Eigenvalues --- 0.02875 0.02877 0.02889 0.03377 0.03791 Eigenvalues --- 0.04984 0.05427 0.05831 0.09494 0.09933 Eigenvalues --- 0.13145 0.13517 0.15630 0.15996 0.15998 Eigenvalues --- 0.16004 0.16033 0.16490 0.22045 0.22329 Eigenvalues --- 0.22999 0.28333 0.31012 0.31499 0.31981 Eigenvalues --- 0.32090 0.32174 0.32714 0.33323 0.33368 Eigenvalues --- 0.33562 0.33633 0.33662 0.36295 0.57380 Eigenvalues --- 0.58984 0.896791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02100912D-04. Quartic linear search produced a step of 0.54288. Iteration 1 RMS(Cart)= 0.05087763 RMS(Int)= 0.00130847 Iteration 2 RMS(Cart)= 0.00229622 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00001968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 -0.00061 0.00024 -0.00143 -0.00119 2.48646 R2 2.86076 0.00014 0.00262 -0.00195 0.00067 2.86143 R3 2.03461 0.00026 -0.00018 0.00066 0.00047 2.03509 R4 2.02850 0.00019 0.00025 0.00014 0.00039 2.02889 R5 2.02338 -0.00034 -0.00073 0.00010 -0.00063 2.02275 R6 2.92175 -0.00052 0.00115 -0.00473 -0.00358 2.91817 R7 2.05584 0.00027 0.00055 0.00032 0.00087 2.05671 R8 2.05346 0.00029 0.00021 0.00047 0.00067 2.05414 R9 2.85614 0.00043 0.00234 0.00069 0.00303 2.85917 R10 2.05518 0.00003 -0.00013 -0.00084 -0.00097 2.05421 R11 2.04649 0.00058 0.00057 0.00176 0.00234 2.04883 R12 2.48774 -0.00021 -0.00063 -0.00044 -0.00107 2.48667 R13 2.03452 0.00020 0.00026 0.00029 0.00055 2.03506 R14 2.02786 0.00011 0.00026 -0.00016 0.00010 2.02796 R15 2.03139 0.00010 0.00047 -0.00011 0.00037 2.03176 A1 2.21398 0.00177 0.00215 0.00519 0.00731 2.22130 A2 2.07636 -0.00082 -0.00208 -0.00046 -0.00257 2.07379 A3 1.99284 -0.00095 -0.00004 -0.00478 -0.00485 1.98799 A4 2.11356 -0.00031 0.00085 -0.00174 -0.00092 2.11263 A5 2.13920 0.00030 0.00127 0.00179 0.00303 2.14223 A6 2.03020 0.00002 -0.00222 0.00033 -0.00192 2.02828 A7 2.02517 0.00218 0.00351 0.00334 0.00685 2.03203 A8 1.89802 -0.00078 -0.00455 -0.00083 -0.00538 1.89264 A9 1.88648 -0.00077 -0.00044 -0.00310 -0.00356 1.88292 A10 1.89898 -0.00048 -0.00159 0.00201 0.00044 1.89942 A11 1.89894 -0.00077 0.00142 -0.00426 -0.00283 1.89611 A12 1.84828 0.00050 0.00157 0.00283 0.00440 1.85268 A13 1.97086 0.00196 -0.00195 0.00766 0.00571 1.97657 A14 1.87781 -0.00079 0.00275 -0.00635 -0.00360 1.87421 A15 1.92229 -0.00038 -0.00040 0.00121 0.00080 1.92309 A16 1.88757 -0.00056 0.00384 -0.00298 0.00087 1.88845 A17 1.93027 -0.00066 -0.00288 -0.00053 -0.00342 1.92685 A18 1.87122 0.00034 -0.00104 0.00036 -0.00068 1.87054 A19 2.18535 -0.00003 0.00109 -0.00209 -0.00103 2.18432 A20 2.00805 0.00036 -0.00044 0.00338 0.00292 2.01096 A21 2.08917 -0.00032 -0.00082 -0.00074 -0.00158 2.08758 A22 2.12789 -0.00028 -0.00004 -0.00179 -0.00190 2.12599 A23 2.12737 0.00003 0.00042 0.00049 0.00084 2.12821 A24 2.02788 0.00026 -0.00039 0.00153 0.00107 2.02895 D1 3.13723 -0.00025 0.00444 -0.01872 -0.01428 3.12295 D2 -0.02834 0.00009 -0.00256 0.00125 -0.00132 -0.02966 D3 -0.00134 -0.00007 -0.00067 0.00040 -0.00026 -0.00160 D4 3.11628 0.00028 -0.00767 0.02036 0.01270 3.12898 D5 -0.09084 0.00018 0.04058 0.05445 0.09503 0.00419 D6 2.05590 0.00049 0.03737 0.05886 0.09622 2.15212 D7 -2.22835 0.00027 0.03664 0.06015 0.09679 -2.13156 D8 3.04785 0.00000 0.04547 0.03612 0.08160 3.12945 D9 -1.08860 0.00031 0.04226 0.04053 0.08278 -1.00581 D10 0.91034 0.00009 0.04152 0.04182 0.08335 0.99369 D11 1.28570 0.00015 -0.02595 -0.02803 -0.05397 1.23173 D12 -2.91590 0.00011 -0.02052 -0.03133 -0.05185 -2.96775 D13 -0.88178 -0.00013 -0.02042 -0.03386 -0.05428 -0.93605 D14 -0.86053 -0.00001 -0.02118 -0.03096 -0.05214 -0.91267 D15 1.22105 -0.00005 -0.01576 -0.03426 -0.05002 1.17103 D16 -3.02801 -0.00029 -0.01565 -0.03679 -0.05245 -3.08045 D17 -2.86655 0.00007 -0.02296 -0.03312 -0.05606 -2.92262 D18 -0.78497 0.00003 -0.01753 -0.03641 -0.05395 -0.83891 D19 1.24916 -0.00021 -0.01743 -0.03894 -0.05637 1.19279 D20 -2.38114 -0.00030 -0.03539 -0.02006 -0.05545 -2.43659 D21 0.79859 -0.00041 -0.02961 -0.03680 -0.06642 0.73217 D22 1.82611 -0.00013 -0.04019 -0.01484 -0.05503 1.77108 D23 -1.27735 -0.00025 -0.03441 -0.03158 -0.06600 -1.34334 D24 -0.21805 0.00015 -0.03960 -0.01322 -0.05281 -0.27086 D25 2.96168 0.00003 -0.03382 -0.02996 -0.06378 2.89790 D26 -3.10517 -0.00028 0.00990 -0.02188 -0.01197 -3.11714 D27 0.02636 0.00019 0.00013 0.00701 0.00714 0.03350 D28 -0.00335 -0.00014 0.00388 -0.00434 -0.00047 -0.00382 D29 3.12818 0.00033 -0.00590 0.02455 0.01864 -3.13636 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.168338 0.001800 NO RMS Displacement 0.051538 0.001200 NO Predicted change in Energy=-1.512055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585920 -4.045687 -2.509268 2 6 0 0.358727 -3.254298 -2.970366 3 6 0 -1.383886 -3.874630 -1.233807 4 6 0 -1.057032 -2.629873 -0.380350 5 6 0 -1.512492 -1.334162 -1.015081 6 6 0 -0.830053 -0.209068 -1.014022 7 1 0 -0.838259 -4.932140 -3.066300 8 1 0 0.874589 -3.481841 -3.884053 9 1 0 0.651733 -2.352348 -2.474007 10 1 0 -2.441718 -3.857512 -1.489209 11 1 0 -1.234200 -4.762484 -0.624804 12 1 0 -1.573513 -2.742582 0.569493 13 1 0 0.004871 -2.592351 -0.164865 14 1 0 -2.486444 -1.365289 -1.473539 15 1 0 -1.215104 0.686503 -1.462736 16 1 0 0.147108 -0.136991 -0.571380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315776 0.000000 3 C 1.514203 2.537154 0.000000 4 C 2.599763 3.017029 1.544229 0.000000 5 C 3.231640 3.318361 2.553108 1.513009 0.000000 6 C 4.124925 3.809712 3.713675 2.512639 1.315888 7 H 1.076921 2.063282 2.184963 3.544378 4.196132 8 H 2.083516 1.073644 3.504111 4.090592 4.306004 9 H 2.097719 1.070392 2.828283 2.716670 2.801612 10 H 2.126010 3.224932 1.088362 2.157318 2.730486 11 H 2.117845 3.211496 1.087003 2.153874 3.461669 12 H 3.485999 4.065220 2.137611 1.087041 2.120907 13 H 2.820894 2.904174 2.171526 1.084195 2.146694 14 H 3.445179 3.728786 2.751345 2.199421 1.076910 15 H 4.887200 4.503311 4.569993 3.492120 2.090914 16 H 4.423871 3.939228 4.093006 2.775051 2.093886 6 7 8 9 10 6 C 0.000000 7 H 5.149691 0.000000 8 H 4.674818 2.388709 0.000000 9 H 2.986786 3.037468 1.820343 0.000000 10 H 4.016766 2.492613 4.107834 3.578377 0.000000 11 H 4.587856 2.479204 4.087755 3.575619 1.739042 12 H 3.078790 4.307406 5.135541 3.790368 2.497018 13 H 2.664245 3.821492 3.921729 2.410014 3.056193 14 H 2.071626 4.239790 4.646172 3.438513 2.492673 15 H 1.073153 5.855132 5.254016 3.707069 4.706735 16 H 1.075160 5.494453 4.763512 2.963518 4.624576 11 12 13 14 15 11 H 0.000000 12 H 2.370966 0.000000 13 H 2.540929 1.747326 0.000000 14 H 3.718790 2.627614 3.070009 0.000000 15 H 5.513071 4.002129 3.731446 2.413768 0.000000 16 H 4.827634 3.324340 2.492845 3.042729 1.824357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.791400 0.162313 -0.205501 2 6 0 1.451451 1.380233 0.158330 3 6 0 0.954307 -1.094705 -0.095997 4 6 0 -0.458521 -0.929372 0.505024 5 6 0 -1.414076 -0.194065 -0.408996 6 6 0 -2.293567 0.704474 -0.020817 7 1 0 2.772381 -0.001299 -0.618617 8 1 0 2.134526 2.201440 0.049976 9 1 0 0.489806 1.615692 0.565192 10 1 0 0.865094 -1.536304 -1.086736 11 1 0 1.506247 -1.811903 0.506135 12 1 0 -0.855555 -1.926007 0.680351 13 1 0 -0.399926 -0.434174 1.467741 14 1 0 -1.358882 -0.470224 -1.448431 15 1 0 -2.961931 1.178164 -0.714044 16 1 0 -2.377726 1.011350 1.006176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7098925 2.3867947 1.8620673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7696348103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689143165 A.U. after 11 cycles Convg = 0.2990D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018743 0.000041030 0.000594697 2 6 0.000468075 -0.000306619 0.000258561 3 6 -0.000042431 0.000709538 -0.000744763 4 6 0.000269289 0.000033008 -0.000933259 5 6 -0.000267895 -0.001019782 -0.000184662 6 6 0.000859868 0.000193899 -0.000518999 7 1 -0.000224410 -0.000047768 -0.000206570 8 1 -0.000169073 -0.000028545 -0.000128063 9 1 -0.000279372 0.000447696 0.000190791 10 1 0.000093706 -0.000143781 0.000362612 11 1 0.000069784 -0.000113889 0.000202608 12 1 -0.000221555 -0.000017019 0.000350365 13 1 -0.000122059 -0.000000999 0.000058422 14 1 -0.000056961 0.000142472 0.000222562 15 1 -0.000211587 0.000104618 0.000241685 16 1 -0.000184122 0.000006142 0.000234015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019782 RMS 0.000355741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000853358 RMS 0.000265932 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 8.63D-01 RLast= 3.11D-01 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00201 0.00497 0.00730 0.01613 0.01869 Eigenvalues --- 0.02875 0.02884 0.02888 0.03626 0.03803 Eigenvalues --- 0.04963 0.05407 0.05940 0.09541 0.10021 Eigenvalues --- 0.13189 0.13530 0.15560 0.15998 0.16000 Eigenvalues --- 0.16009 0.16074 0.16489 0.22050 0.22379 Eigenvalues --- 0.23032 0.27946 0.30944 0.31571 0.31989 Eigenvalues --- 0.32083 0.32368 0.32719 0.33326 0.33375 Eigenvalues --- 0.33562 0.33634 0.33666 0.36803 0.57416 Eigenvalues --- 0.59319 0.933801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.68473281D-05. Quartic linear search produced a step of -0.09680. Iteration 1 RMS(Cart)= 0.00408470 RMS(Int)= 0.00001735 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48646 -0.00003 0.00012 -0.00047 -0.00035 2.48610 R2 2.86143 -0.00071 -0.00006 -0.00156 -0.00163 2.85980 R3 2.03509 0.00020 -0.00005 0.00057 0.00053 2.03561 R4 2.02889 0.00003 -0.00004 0.00013 0.00009 2.02898 R5 2.02275 0.00039 0.00006 0.00047 0.00053 2.02327 R6 2.91817 -0.00073 0.00035 -0.00237 -0.00203 2.91614 R7 2.05671 -0.00018 -0.00008 -0.00045 -0.00054 2.05617 R8 2.05414 0.00022 -0.00007 0.00081 0.00074 2.05488 R9 2.85917 -0.00053 -0.00029 -0.00099 -0.00128 2.85789 R10 2.05421 0.00041 0.00009 0.00117 0.00126 2.05547 R11 2.04883 -0.00011 -0.00023 -0.00007 -0.00030 2.04853 R12 2.48667 0.00050 0.00010 0.00060 0.00070 2.48737 R13 2.03506 -0.00005 -0.00005 -0.00013 -0.00018 2.03488 R14 2.02796 0.00006 -0.00001 0.00015 0.00014 2.02811 R15 2.03176 -0.00007 -0.00004 -0.00020 -0.00024 2.03152 A1 2.22130 -0.00067 -0.00071 -0.00052 -0.00123 2.22007 A2 2.07379 0.00036 0.00025 0.00029 0.00054 2.07433 A3 1.98799 0.00031 0.00047 0.00026 0.00073 1.98872 A4 2.11263 -0.00001 0.00009 -0.00041 -0.00034 2.11229 A5 2.14223 -0.00025 -0.00029 -0.00087 -0.00118 2.14104 A6 2.02828 0.00025 0.00019 0.00119 0.00136 2.02964 A7 2.03203 -0.00085 -0.00066 -0.00016 -0.00083 2.03120 A8 1.89264 0.00045 0.00052 0.00287 0.00340 1.89603 A9 1.88292 0.00030 0.00034 -0.00126 -0.00092 1.88200 A10 1.89942 0.00019 -0.00004 0.00062 0.00057 1.89999 A11 1.89611 0.00012 0.00027 -0.00193 -0.00166 1.89445 A12 1.85268 -0.00016 -0.00043 -0.00016 -0.00058 1.85209 A13 1.97657 0.00001 -0.00055 0.00255 0.00200 1.97857 A14 1.87421 0.00005 0.00035 -0.00046 -0.00011 1.87410 A15 1.92309 -0.00002 -0.00008 -0.00015 -0.00023 1.92286 A16 1.88845 0.00001 -0.00008 -0.00100 -0.00108 1.88736 A17 1.92685 -0.00003 0.00033 -0.00065 -0.00032 1.92653 A18 1.87054 -0.00002 0.00007 -0.00045 -0.00039 1.87015 A19 2.18432 -0.00037 0.00010 -0.00128 -0.00119 2.18314 A20 2.01096 0.00026 -0.00028 0.00136 0.00108 2.01204 A21 2.08758 0.00011 0.00015 -0.00022 -0.00008 2.08751 A22 2.12599 -0.00004 0.00018 -0.00050 -0.00034 2.12565 A23 2.12821 -0.00004 -0.00008 -0.00013 -0.00023 2.12798 A24 2.02895 0.00009 -0.00010 0.00072 0.00059 2.02955 D1 3.12295 0.00020 0.00138 0.00427 0.00565 3.12860 D2 -0.02966 -0.00022 0.00013 -0.00650 -0.00637 -0.03604 D3 -0.00160 0.00009 0.00003 0.00175 0.00177 0.00018 D4 3.12898 -0.00032 -0.00123 -0.00902 -0.01025 3.11873 D5 0.00419 -0.00010 -0.00920 0.01233 0.00313 0.00733 D6 2.15212 -0.00010 -0.00931 0.01537 0.00605 2.15817 D7 -2.13156 0.00009 -0.00937 0.01599 0.00662 -2.12494 D8 3.12945 0.00000 -0.00790 0.01475 0.00685 3.13629 D9 -1.00581 0.00000 -0.00801 0.01778 0.00977 -0.99605 D10 0.99369 0.00019 -0.00807 0.01840 0.01033 1.00402 D11 1.23173 0.00001 0.00522 -0.00693 -0.00171 1.23002 D12 -2.96775 0.00006 0.00502 -0.00695 -0.00193 -2.96968 D13 -0.93605 0.00006 0.00525 -0.00783 -0.00258 -0.93863 D14 -0.91267 -0.00012 0.00505 -0.01114 -0.00609 -0.91877 D15 1.17103 -0.00008 0.00484 -0.01116 -0.00632 1.16472 D16 -3.08045 -0.00008 0.00508 -0.01204 -0.00697 -3.08742 D17 -2.92262 -0.00010 0.00543 -0.01025 -0.00482 -2.92744 D18 -0.83891 -0.00005 0.00522 -0.01027 -0.00505 -0.84396 D19 1.19279 -0.00006 0.00546 -0.01115 -0.00569 1.18709 D20 -2.43659 0.00002 0.00537 -0.00960 -0.00423 -2.44083 D21 0.73217 0.00016 0.00643 -0.00347 0.00296 0.73513 D22 1.77108 -0.00005 0.00533 -0.00991 -0.00459 1.76649 D23 -1.34334 0.00009 0.00639 -0.00378 0.00261 -1.34073 D24 -0.27086 -0.00002 0.00511 -0.00842 -0.00331 -0.27417 D25 2.89790 0.00012 0.00617 -0.00228 0.00389 2.90179 D26 -3.11714 0.00035 0.00116 0.01040 0.01156 -3.10558 D27 0.03350 -0.00017 -0.00069 -0.00214 -0.00284 0.03067 D28 -0.00382 0.00021 0.00005 0.00404 0.00409 0.00027 D29 -3.13636 -0.00032 -0.00180 -0.00850 -0.01031 3.13652 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012756 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-1.490772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585602 -4.047725 -2.508526 2 6 0 0.359901 -3.256818 -2.968164 3 6 0 -1.383230 -3.875476 -1.234036 4 6 0 -1.057269 -2.629249 -0.384331 5 6 0 -1.510831 -1.334312 -1.020385 6 6 0 -0.827979 -0.209046 -1.015268 7 1 0 -0.841032 -4.932092 -3.067998 8 1 0 0.872709 -3.481738 -3.884273 9 1 0 0.648399 -2.352471 -2.472926 10 1 0 -2.441797 -3.862777 -1.485409 11 1 0 -1.228833 -4.761149 -0.622339 12 1 0 -1.575116 -2.739374 0.565837 13 1 0 0.004195 -2.591869 -0.167462 14 1 0 -2.485498 -1.363032 -1.477247 15 1 0 -1.215535 0.689502 -1.455985 16 1 0 0.145926 -0.137128 -0.565782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315590 0.000000 3 C 1.513342 2.535438 0.000000 4 C 2.597450 3.013039 1.543156 0.000000 5 C 3.230050 3.315044 2.553320 1.512331 0.000000 6 C 4.126017 3.809695 3.714684 2.511581 1.316259 7 H 1.077200 2.063674 2.184911 3.542868 4.193492 8 H 2.083192 1.073693 3.502577 4.086703 4.300530 9 H 2.097120 1.070671 2.825227 2.710745 2.794423 10 H 2.127541 3.227268 1.088078 2.156590 2.734242 11 H 2.116701 3.207800 1.087395 2.151994 3.461384 12 H 3.484627 4.062167 2.137075 1.087710 2.120008 13 H 2.819212 2.900451 2.170293 1.084036 2.145747 14 H 3.446842 3.729016 2.754365 2.199457 1.076812 15 H 4.893462 4.510225 4.573446 3.491074 2.091117 16 H 4.427432 3.943310 4.093914 2.773314 2.093982 6 7 8 9 10 6 C 0.000000 7 H 5.149858 0.000000 8 H 4.672691 2.388877 0.000000 9 H 2.983074 3.037591 1.821390 0.000000 10 H 4.021839 2.492082 4.109219 3.578480 0.000000 11 H 4.586580 2.482108 4.085778 3.570770 1.738748 12 H 3.075820 4.307162 5.132877 3.785207 2.494149 13 H 2.662543 3.821539 3.919294 2.405717 3.055334 14 H 2.071830 4.239452 4.643301 3.433902 2.500140 15 H 1.073229 5.860133 5.258953 3.709719 4.714639 16 H 1.075035 5.497896 4.767286 2.966045 4.628443 11 12 13 14 15 11 H 0.000000 12 H 2.370495 0.000000 13 H 2.536345 1.747486 0.000000 14 H 3.722537 2.626273 3.069878 0.000000 15 H 5.514049 3.996781 3.730339 2.413743 0.000000 16 H 4.824389 3.318770 2.490884 3.042697 1.824652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.791695 0.162977 -0.205206 2 6 0 1.449914 1.380005 0.159218 3 6 0 0.955991 -1.093850 -0.094804 4 6 0 -0.456785 -0.927487 0.503292 5 6 0 -1.412138 -0.192822 -0.410333 6 6 0 -2.294729 0.702285 -0.020006 7 1 0 2.771478 0.001255 -0.622618 8 1 0 2.129871 2.203164 0.045715 9 1 0 0.485588 1.613511 0.561569 10 1 0 0.869267 -1.541601 -1.082687 11 1 0 1.506926 -1.807731 0.512873 12 1 0 -0.854900 -1.924459 0.678405 13 1 0 -0.399240 -0.432578 1.466042 14 1 0 -1.359736 -0.470285 -1.449464 15 1 0 -2.970502 1.168731 -0.711077 16 1 0 -2.382438 1.003347 1.008278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7209535 2.3866119 1.8629246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8287049736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689155328 A.U. after 9 cycles Convg = 0.5805D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448293 -0.000128855 0.000042808 2 6 0.000027834 0.000356411 -0.000265134 3 6 0.000144001 0.000027426 -0.000067124 4 6 0.000145282 0.000067169 -0.000230202 5 6 -0.000145580 -0.000243057 0.000044269 6 6 -0.000016551 0.000143523 0.000253723 7 1 0.000045273 -0.000021707 0.000035381 8 1 0.000084845 -0.000074174 0.000092109 9 1 0.000081874 0.000050719 0.000172045 10 1 0.000031285 -0.000089934 0.000025312 11 1 -0.000072081 -0.000018124 0.000087868 12 1 -0.000001652 0.000013663 0.000001212 13 1 -0.000006150 -0.000000913 0.000102377 14 1 0.000002499 0.000020216 -0.000045857 15 1 0.000052197 -0.000037156 -0.000126072 16 1 0.000075218 -0.000065207 -0.000122716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448293 RMS 0.000131859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000513409 RMS 0.000128038 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 8.16D-01 RLast= 3.36D-02 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00207 0.00498 0.00696 0.01614 0.01872 Eigenvalues --- 0.02847 0.02884 0.02891 0.03725 0.04959 Eigenvalues --- 0.05213 0.05396 0.05843 0.09553 0.09975 Eigenvalues --- 0.13258 0.13515 0.15467 0.15993 0.16000 Eigenvalues --- 0.16011 0.16033 0.16488 0.21994 0.22296 Eigenvalues --- 0.22679 0.28129 0.30905 0.31472 0.31999 Eigenvalues --- 0.32039 0.32196 0.32698 0.33340 0.33370 Eigenvalues --- 0.33562 0.33641 0.33673 0.36303 0.57721 Eigenvalues --- 0.59211 0.907141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.22859812D-06. Quartic linear search produced a step of -0.15610. Iteration 1 RMS(Cart)= 0.00252222 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000451 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 2.48610 0.00034 0.00005 0.00031 0.00037 2.48647 R2 2.85980 -0.00020 0.00025 -0.00049 -0.00024 2.85957 R3 2.03561 -0.00001 -0.00008 -0.00004 -0.00013 2.03549 R4 2.02898 -0.00002 -0.00001 -0.00016 -0.00017 2.02882 R5 2.02327 0.00014 -0.00008 0.00009 0.00001 2.02328 R6 2.91614 -0.00013 0.00032 -0.00030 0.00002 2.91616 R7 2.05617 -0.00004 0.00008 -0.00033 -0.00024 2.05593 R8 2.05488 0.00005 -0.00012 0.00014 0.00002 2.05490 R9 2.85789 -0.00015 0.00020 -0.00058 -0.00038 2.85752 R10 2.05547 0.00000 -0.00020 0.00020 0.00000 2.05547 R11 2.04853 0.00001 0.00005 -0.00022 -0.00017 2.04836 R12 2.48737 0.00009 -0.00011 0.00018 0.00007 2.48744 R13 2.03488 0.00002 0.00003 -0.00013 -0.00010 2.03478 R14 2.02811 0.00000 -0.00002 -0.00009 -0.00011 2.02800 R15 2.03152 0.00001 0.00004 -0.00015 -0.00011 2.03141 A1 2.22007 -0.00037 0.00019 -0.00059 -0.00040 2.21967 A2 2.07433 0.00018 -0.00008 0.00022 0.00014 2.07446 A3 1.98872 0.00019 -0.00011 0.00036 0.00025 1.98897 A4 2.11229 0.00003 0.00005 -0.00003 0.00003 2.11232 A5 2.14104 -0.00007 0.00018 -0.00043 -0.00024 2.14080 A6 2.02964 0.00004 -0.00021 0.00050 0.00029 2.02992 A7 2.03120 -0.00051 0.00013 -0.00019 -0.00006 2.03114 A8 1.89603 0.00010 -0.00053 0.00076 0.00023 1.89626 A9 1.88200 0.00026 0.00014 0.00041 0.00056 1.88256 A10 1.89999 0.00020 -0.00009 0.00044 0.00035 1.90034 A11 1.89445 0.00009 0.00026 -0.00064 -0.00038 1.89406 A12 1.85209 -0.00011 0.00009 -0.00087 -0.00078 1.85132 A13 1.97857 -0.00019 -0.00031 0.00064 0.00032 1.97889 A14 1.87410 0.00009 0.00002 -0.00018 -0.00016 1.87394 A15 1.92286 0.00005 0.00004 0.00029 0.00032 1.92318 A16 1.88736 0.00007 0.00017 -0.00042 -0.00026 1.88711 A17 1.92653 0.00005 0.00005 0.00016 0.00021 1.92674 A18 1.87015 -0.00006 0.00006 -0.00058 -0.00052 1.86964 A19 2.18314 -0.00015 0.00019 -0.00044 -0.00025 2.18289 A20 2.01204 0.00011 -0.00017 0.00045 0.00028 2.01232 A21 2.08751 0.00005 0.00001 -0.00003 -0.00002 2.08749 A22 2.12565 0.00001 0.00005 0.00001 0.00006 2.12571 A23 2.12798 -0.00003 0.00004 -0.00021 -0.00017 2.12781 A24 2.02955 0.00002 -0.00009 0.00021 0.00012 2.02967 D1 3.12860 -0.00015 -0.00088 -0.00239 -0.00327 3.12532 D2 -0.03604 0.00008 0.00100 -0.00011 0.00089 -0.03515 D3 0.00018 -0.00010 -0.00028 -0.00161 -0.00189 -0.00171 D4 3.11873 0.00013 0.00160 0.00067 0.00227 3.12100 D5 0.00733 0.00002 -0.00049 -0.00093 -0.00142 0.00591 D6 2.15817 0.00000 -0.00094 0.00014 -0.00081 2.15736 D7 -2.12494 0.00006 -0.00103 -0.00028 -0.00131 -2.12626 D8 3.13629 -0.00003 -0.00107 -0.00167 -0.00274 3.13355 D9 -0.99605 -0.00006 -0.00152 -0.00061 -0.00214 -0.99818 D10 1.00402 0.00001 -0.00161 -0.00103 -0.00264 1.00138 D11 1.23002 -0.00010 0.00027 -0.00048 -0.00021 1.22981 D12 -2.96968 -0.00007 0.00030 -0.00075 -0.00045 -2.97013 D13 -0.93863 -0.00006 0.00040 -0.00138 -0.00098 -0.93961 D14 -0.91877 -0.00002 0.00095 -0.00171 -0.00076 -0.91953 D15 1.16472 0.00001 0.00099 -0.00198 -0.00099 1.16372 D16 -3.08742 0.00002 0.00109 -0.00261 -0.00153 -3.08895 D17 -2.92744 -0.00004 0.00075 -0.00057 0.00018 -2.92726 D18 -0.84396 -0.00002 0.00079 -0.00084 -0.00005 -0.84401 D19 1.18709 -0.00001 0.00089 -0.00148 -0.00059 1.18650 D20 -2.44083 0.00011 0.00066 0.00280 0.00346 -2.43736 D21 0.73513 0.00004 -0.00046 0.00359 0.00313 0.73826 D22 1.76649 0.00007 0.00072 0.00292 0.00364 1.77013 D23 -1.34073 0.00000 -0.00041 0.00371 0.00330 -1.33743 D24 -0.27417 0.00007 0.00052 0.00377 0.00429 -0.26988 D25 2.90179 0.00000 -0.00061 0.00456 0.00396 2.90575 D26 -3.10558 -0.00016 -0.00180 -0.00034 -0.00214 -3.10772 D27 0.03067 0.00009 0.00044 0.00130 0.00174 0.03240 D28 0.00027 -0.00008 -0.00064 -0.00115 -0.00179 -0.00152 D29 3.13652 0.00017 0.00161 0.00048 0.00209 3.13861 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009481 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-2.046243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585631 -4.046974 -2.508676 2 6 0 0.358679 -3.254262 -2.968217 3 6 0 -1.383452 -3.875630 -1.234333 4 6 0 -1.058061 -2.629615 -0.384080 5 6 0 -1.511541 -1.334488 -1.019335 6 6 0 -0.826908 -0.210255 -1.016336 7 1 0 -0.838549 -4.932473 -3.067371 8 1 0 0.874108 -3.479805 -3.882595 9 1 0 0.645822 -2.349831 -2.472336 10 1 0 -2.441942 -3.863842 -1.485519 11 1 0 -1.229063 -4.761243 -0.622527 12 1 0 -1.576412 -2.740258 0.565753 13 1 0 0.003074 -2.592156 -0.166077 14 1 0 -2.487264 -1.361878 -1.473892 15 1 0 -1.213338 0.688266 -1.457955 16 1 0 0.148889 -0.140310 -0.570799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315785 0.000000 3 C 1.513217 2.535246 0.000000 4 C 2.597307 3.012491 1.543166 0.000000 5 C 3.230019 3.313819 2.553435 1.512132 0.000000 6 C 4.123797 3.805448 3.713790 2.511271 1.316295 7 H 1.077133 2.063874 2.184917 3.542794 4.194385 8 H 2.083307 1.073603 3.502362 4.086038 4.300228 9 H 2.097163 1.070675 2.824653 2.709670 2.792194 10 H 2.127505 3.226989 1.087949 2.156759 2.735069 11 H 2.117013 3.208454 1.087407 2.151729 3.461199 12 H 3.484432 4.061739 2.136963 1.087710 2.119646 13 H 2.819723 2.901177 2.170468 1.083945 2.145655 14 H 3.449163 3.730083 2.755855 2.199424 1.076758 15 H 4.890861 4.505070 4.572536 3.490795 2.091135 16 H 4.422319 3.935521 4.091572 2.772766 2.093865 6 7 8 9 10 6 C 0.000000 7 H 5.148419 0.000000 8 H 4.668924 2.389148 0.000000 9 H 2.977693 3.037674 1.821479 0.000000 10 H 4.022085 2.493009 4.109701 3.577754 0.000000 11 H 4.585663 2.481750 4.085762 3.570980 1.738148 12 H 3.076634 4.306952 5.132229 3.784276 2.493852 13 H 2.661816 3.821376 3.919072 2.406383 3.055522 14 H 2.071805 4.243416 4.646104 3.433536 2.502401 15 H 1.073170 5.858616 5.254438 3.703441 4.715073 16 H 1.074977 5.492971 4.758798 2.957155 4.627505 11 12 13 14 15 11 H 0.000000 12 H 2.370030 0.000000 13 H 2.536030 1.747079 0.000000 14 H 3.723382 2.624829 3.070138 0.000000 15 H 5.513196 3.997748 3.729580 2.413759 0.000000 16 H 4.822287 3.320864 2.489299 3.042550 1.824622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.791228 0.163827 -0.205068 2 6 0 1.447288 1.380818 0.158155 3 6 0 0.956631 -1.093598 -0.094812 4 6 0 -0.456379 -0.928336 0.503061 5 6 0 -1.412315 -0.194330 -0.410156 6 6 0 -2.293014 0.702618 -0.019664 7 1 0 2.772189 0.002767 -0.619786 8 1 0 2.127332 2.204226 0.047872 9 1 0 0.482291 1.612924 0.559716 10 1 0 0.870839 -1.541889 -1.082389 11 1 0 1.507574 -1.807385 0.512991 12 1 0 -0.853767 -1.925689 0.677647 13 1 0 -0.399643 -0.434305 1.466208 14 1 0 -1.362106 -0.473416 -1.448904 15 1 0 -2.968228 1.170148 -0.710457 16 1 0 -2.377115 1.006617 1.007998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7172215 2.3894111 1.8639718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8522693121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689157874 A.U. after 9 cycles Convg = 0.2542D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163284 0.000010228 0.000012871 2 6 0.000036814 0.000032645 0.000038729 3 6 0.000105031 0.000030290 0.000007472 4 6 0.000001777 0.000029302 -0.000100038 5 6 -0.000077608 -0.000110125 0.000044703 6 6 0.000047064 0.000003795 -0.000009631 7 1 0.000004414 -0.000028096 -0.000015757 8 1 0.000008460 -0.000001504 -0.000041668 9 1 0.000021578 0.000079277 0.000081036 10 1 -0.000066549 -0.000005065 -0.000013978 11 1 0.000020081 -0.000040251 0.000033044 12 1 -0.000026500 -0.000006301 0.000014083 13 1 0.000072985 -0.000008428 0.000034458 14 1 -0.000039184 -0.000000280 -0.000042042 15 1 -0.000008603 0.000029116 -0.000039584 16 1 0.000063527 -0.000014602 -0.000003697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163284 RMS 0.000049524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352129 RMS 0.000080297 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.24D+00 RLast= 1.21D-02 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00208 0.00518 0.00567 0.01625 0.01877 Eigenvalues --- 0.02876 0.02884 0.02992 0.03761 0.04947 Eigenvalues --- 0.05028 0.05398 0.06075 0.09621 0.09975 Eigenvalues --- 0.13329 0.13666 0.15367 0.15961 0.16000 Eigenvalues --- 0.16023 0.16027 0.16493 0.21765 0.22198 Eigenvalues --- 0.22711 0.28109 0.30823 0.31415 0.31979 Eigenvalues --- 0.32084 0.32459 0.32719 0.33338 0.33382 Eigenvalues --- 0.33567 0.33589 0.33641 0.36246 0.57290 Eigenvalues --- 0.59055 0.706041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24854509D-06. Quartic linear search produced a step of 0.32253. Iteration 1 RMS(Cart)= 0.00249222 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48647 0.00009 0.00012 0.00002 0.00014 2.48661 R2 2.85957 -0.00012 -0.00008 -0.00028 -0.00036 2.85921 R3 2.03549 0.00003 -0.00004 0.00000 -0.00005 2.03544 R4 2.02882 0.00004 -0.00005 0.00001 -0.00005 2.02877 R5 2.02328 0.00011 0.00000 0.00005 0.00005 2.02333 R6 2.91616 -0.00011 0.00001 -0.00025 -0.00024 2.91592 R7 2.05593 0.00007 -0.00008 0.00011 0.00003 2.05596 R8 2.05490 0.00005 0.00001 0.00009 0.00010 2.05500 R9 2.85752 -0.00005 -0.00012 -0.00017 -0.00030 2.85722 R10 2.05547 0.00003 0.00000 0.00003 0.00003 2.05550 R11 2.04836 0.00008 -0.00006 0.00013 0.00008 2.04844 R12 2.48744 0.00007 0.00002 0.00005 0.00007 2.48750 R13 2.03478 0.00005 -0.00003 0.00005 0.00001 2.03479 R14 2.02800 0.00004 -0.00004 0.00002 -0.00002 2.02798 R15 2.03141 0.00006 -0.00004 0.00005 0.00001 2.03143 A1 2.21967 -0.00024 -0.00013 -0.00029 -0.00042 2.21925 A2 2.07446 0.00011 0.00004 0.00010 0.00014 2.07461 A3 1.98897 0.00013 0.00008 0.00018 0.00026 1.98924 A4 2.11232 0.00002 0.00001 -0.00007 -0.00006 2.11226 A5 2.14080 -0.00004 -0.00008 -0.00013 -0.00020 2.14060 A6 2.02992 0.00002 0.00009 0.00017 0.00026 2.03018 A7 2.03114 -0.00035 -0.00002 -0.00021 -0.00023 2.03091 A8 1.89626 0.00009 0.00007 0.00024 0.00031 1.89657 A9 1.88256 0.00013 0.00018 0.00001 0.00019 1.88275 A10 1.90034 0.00009 0.00011 -0.00004 0.00007 1.90041 A11 1.89406 0.00010 -0.00012 0.00005 -0.00007 1.89399 A12 1.85132 -0.00004 -0.00025 -0.00003 -0.00028 1.85104 A13 1.97889 -0.00019 0.00010 0.00006 0.00017 1.97906 A14 1.87394 0.00007 -0.00005 -0.00022 -0.00027 1.87367 A15 1.92318 0.00003 0.00010 0.00005 0.00015 1.92333 A16 1.88711 0.00007 -0.00008 -0.00001 -0.00010 1.88701 A17 1.92674 0.00005 0.00007 0.00017 0.00024 1.92698 A18 1.86964 -0.00002 -0.00017 -0.00007 -0.00024 1.86940 A19 2.18289 -0.00008 -0.00008 -0.00019 -0.00028 2.18261 A20 2.01232 0.00005 0.00009 0.00020 0.00029 2.01260 A21 2.08749 0.00003 -0.00001 0.00003 0.00002 2.08751 A22 2.12571 0.00000 0.00002 0.00000 0.00002 2.12573 A23 2.12781 -0.00001 -0.00006 -0.00008 -0.00014 2.12767 A24 2.02967 0.00001 0.00004 0.00009 0.00012 2.02979 D1 3.12532 0.00001 -0.00106 0.00097 -0.00008 3.12524 D2 -0.03515 0.00001 0.00029 -0.00036 -0.00007 -0.03522 D3 -0.00171 0.00002 -0.00061 0.00129 0.00068 -0.00104 D4 3.12100 0.00002 0.00073 -0.00005 0.00069 3.12169 D5 0.00591 0.00003 -0.00046 0.00307 0.00262 0.00853 D6 2.15736 -0.00002 -0.00026 0.00306 0.00280 2.16016 D7 -2.12626 0.00004 -0.00042 0.00314 0.00272 -2.12353 D8 3.13355 0.00002 -0.00088 0.00277 0.00189 3.13544 D9 -0.99818 -0.00003 -0.00069 0.00276 0.00207 -0.99611 D10 1.00138 0.00003 -0.00085 0.00285 0.00199 1.00338 D11 1.22981 -0.00007 -0.00007 -0.00038 -0.00045 1.22936 D12 -2.97013 -0.00004 -0.00014 -0.00051 -0.00065 -2.97078 D13 -0.93961 -0.00002 -0.00032 -0.00069 -0.00101 -0.94062 D14 -0.91953 -0.00001 -0.00024 -0.00051 -0.00076 -0.92028 D15 1.16372 0.00002 -0.00032 -0.00064 -0.00096 1.16276 D16 -3.08895 0.00004 -0.00049 -0.00082 -0.00132 -3.09026 D17 -2.92726 -0.00006 0.00006 -0.00048 -0.00043 -2.92769 D18 -0.84401 -0.00004 -0.00002 -0.00061 -0.00063 -0.84464 D19 1.18650 -0.00001 -0.00019 -0.00079 -0.00098 1.18552 D20 -2.43736 0.00009 0.00112 0.00271 0.00383 -2.43353 D21 0.73826 0.00004 0.00101 0.00156 0.00257 0.74083 D22 1.77013 0.00006 0.00117 0.00296 0.00413 1.77426 D23 -1.33743 0.00001 0.00107 0.00180 0.00287 -1.33456 D24 -0.26988 0.00002 0.00138 0.00296 0.00434 -0.26554 D25 2.90575 -0.00003 0.00128 0.00180 0.00308 2.90883 D26 -3.10772 -0.00005 -0.00069 -0.00070 -0.00139 -3.10912 D27 0.03240 0.00000 0.00056 -0.00043 0.00013 0.03253 D28 -0.00152 0.00000 -0.00058 0.00050 -0.00008 -0.00160 D29 3.13861 0.00005 0.00067 0.00077 0.00144 3.14005 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010342 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-7.856696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586084 -4.045683 -2.508917 2 6 0 0.359242 -3.252996 -2.966619 3 6 0 -1.383466 -3.875716 -1.234340 4 6 0 -1.058602 -2.629877 -0.383862 5 6 0 -1.512668 -1.334807 -1.018440 6 6 0 -0.826407 -0.211521 -1.018428 7 1 0 -0.839545 -4.930056 -3.069101 8 1 0 0.874544 -3.477205 -3.881369 9 1 0 0.647159 -2.349965 -2.468586 10 1 0 -2.442163 -3.864852 -1.484772 11 1 0 -1.228112 -4.761438 -0.622839 12 1 0 -1.577051 -2.741194 0.565856 13 1 0 0.002477 -2.592116 -0.165427 14 1 0 -2.489451 -1.361415 -1.470779 15 1 0 -1.212491 0.686962 -1.460399 16 1 0 0.151027 -0.142875 -0.576272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315859 0.000000 3 C 1.513028 2.534878 0.000000 4 C 2.596851 3.011510 1.543037 0.000000 5 C 3.229385 3.313442 2.553336 1.511976 0.000000 6 C 4.120693 3.801550 3.712581 2.510983 1.316331 7 H 1.077109 2.064006 2.184910 3.542501 4.193342 8 H 2.083320 1.073579 3.502025 4.085042 4.299419 9 H 2.097135 1.070701 2.823955 2.708144 2.792547 10 H 2.127581 3.227709 1.087968 2.156712 2.735425 11 H 2.117025 3.207553 1.087460 2.151603 3.461108 12 H 3.483954 4.060733 2.136661 1.087725 2.119449 13 H 2.819789 2.900125 2.170494 1.083987 2.145722 14 H 3.450483 3.732382 2.756958 2.199481 1.076765 15 H 4.887709 4.501368 4.571474 3.490564 2.091169 16 H 4.417053 3.928100 4.089233 2.772256 2.093824 6 7 8 9 10 6 C 0.000000 7 H 5.144901 0.000000 8 H 4.664157 2.389279 0.000000 9 H 2.974440 3.037726 1.821629 0.000000 10 H 4.021812 2.492617 4.110290 3.578643 0.000000 11 H 4.584714 2.482663 4.085147 3.569121 1.738020 12 H 3.077770 4.306732 5.131261 3.782593 2.493211 13 H 2.661182 3.821817 3.918176 2.403912 3.055617 14 H 2.071858 4.244057 4.648007 3.436739 2.503922 15 H 1.073159 5.854733 5.249485 3.701035 4.715050 16 H 1.074985 5.487489 4.750252 2.949278 4.626350 11 12 13 14 15 11 H 0.000000 12 H 2.369839 0.000000 13 H 2.535652 1.746971 0.000000 14 H 3.724263 2.623765 3.070549 0.000000 15 H 5.512423 3.998858 3.729001 2.413832 0.000000 16 H 4.820302 3.322946 2.487899 3.042550 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.790125 0.164557 -0.206203 2 6 0 1.445482 1.381020 0.158382 3 6 0 0.956968 -1.093460 -0.094413 4 6 0 -0.455951 -0.928668 0.503474 5 6 0 -1.412581 -0.196127 -0.409933 6 6 0 -2.290937 0.703438 -0.020061 7 1 0 2.770552 0.004632 -0.622558 8 1 0 2.124311 2.205250 0.046999 9 1 0 0.481002 1.611552 0.562157 10 1 0 0.871465 -1.543316 -1.081323 11 1 0 1.508578 -1.806110 0.514214 12 1 0 -0.852496 -1.926276 0.678621 13 1 0 -0.399519 -0.434321 1.466523 14 1 0 -1.364412 -0.477524 -1.448162 15 1 0 -2.966161 1.170921 -0.710860 16 1 0 -2.371951 1.010637 1.006905 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7131072 2.3922650 1.8654353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8811577516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689158955 A.U. after 9 cycles Convg = 0.2415D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019692 0.000050822 -0.000042380 2 6 -0.000051544 -0.000040299 0.000068554 3 6 0.000031576 -0.000036943 0.000056863 4 6 -0.000052966 0.000003486 0.000086038 5 6 0.000038670 -0.000026629 -0.000056775 6 6 0.000033249 -0.000055857 -0.000090135 7 1 -0.000016165 -0.000018800 -0.000043148 8 1 0.000037784 0.000005448 -0.000042616 9 1 0.000019959 0.000060195 0.000021270 10 1 -0.000045484 0.000020921 -0.000039627 11 1 0.000034911 -0.000024800 0.000011389 12 1 -0.000016029 -0.000000335 0.000029072 13 1 0.000044343 0.000006875 -0.000003538 14 1 -0.000050041 -0.000009640 0.000005908 15 1 -0.000021939 0.000050638 0.000000754 16 1 0.000033369 0.000014917 0.000038370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090135 RMS 0.000039586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194327 RMS 0.000049796 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.38D+00 RLast= 1.10D-02 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00199 0.00345 0.00522 0.01625 0.01919 Eigenvalues --- 0.02884 0.02907 0.03218 0.03770 0.04810 Eigenvalues --- 0.05131 0.05404 0.06750 0.09634 0.10033 Eigenvalues --- 0.13323 0.13743 0.15635 0.15986 0.16005 Eigenvalues --- 0.16024 0.16152 0.16473 0.21978 0.22273 Eigenvalues --- 0.24674 0.28204 0.31105 0.31357 0.32005 Eigenvalues --- 0.32095 0.32514 0.32896 0.33358 0.33376 Eigenvalues --- 0.33402 0.33572 0.33668 0.40377 0.48373 Eigenvalues --- 0.57985 0.632871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.03170133D-07. Quartic linear search produced a step of 0.60361. Iteration 1 RMS(Cart)= 0.00313402 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48661 0.00000 0.00008 -0.00003 0.00005 2.48667 R2 2.85921 0.00001 -0.00022 0.00004 -0.00017 2.85904 R3 2.03544 0.00004 -0.00003 0.00005 0.00003 2.03547 R4 2.02877 0.00005 -0.00003 0.00005 0.00003 2.02880 R5 2.02333 0.00007 0.00003 0.00004 0.00007 2.02340 R6 2.91592 -0.00001 -0.00015 0.00003 -0.00012 2.91580 R7 2.05596 0.00005 0.00002 0.00000 0.00002 2.05598 R8 2.05500 0.00003 0.00006 0.00006 0.00012 2.05512 R9 2.85722 0.00001 -0.00018 -0.00007 -0.00025 2.85697 R10 2.05550 0.00003 0.00002 0.00006 0.00008 2.05558 R11 2.04844 0.00004 0.00005 0.00000 0.00005 2.04848 R12 2.48750 0.00003 0.00004 0.00003 0.00007 2.48757 R13 2.03479 0.00004 0.00001 0.00002 0.00002 2.03482 R14 2.02798 0.00005 -0.00001 0.00005 0.00003 2.02801 R15 2.03143 0.00005 0.00001 0.00002 0.00003 2.03146 A1 2.21925 -0.00011 -0.00025 -0.00004 -0.00030 2.21895 A2 2.07461 0.00004 0.00009 -0.00004 0.00005 2.07465 A3 1.98924 0.00007 0.00016 0.00008 0.00024 1.98947 A4 2.11226 0.00002 -0.00003 0.00004 0.00000 2.11226 A5 2.14060 0.00000 -0.00012 0.00006 -0.00007 2.14053 A6 2.03018 -0.00002 0.00016 -0.00008 0.00008 2.03027 A7 2.03091 -0.00018 -0.00014 -0.00002 -0.00016 2.03075 A8 1.89657 0.00003 0.00019 -0.00017 0.00002 1.89659 A9 1.88275 0.00007 0.00011 0.00016 0.00027 1.88301 A10 1.90041 0.00004 0.00004 -0.00010 -0.00006 1.90036 A11 1.89399 0.00006 -0.00004 0.00006 0.00001 1.89401 A12 1.85104 -0.00001 -0.00017 0.00010 -0.00007 1.85097 A13 1.97906 -0.00019 0.00010 -0.00032 -0.00022 1.97884 A14 1.87367 0.00008 -0.00016 0.00020 0.00004 1.87370 A15 1.92333 0.00004 0.00009 0.00007 0.00016 1.92349 A16 1.88701 0.00007 -0.00006 0.00021 0.00015 1.88716 A17 1.92698 0.00004 0.00015 -0.00013 0.00001 1.92699 A18 1.86940 -0.00002 -0.00014 0.00001 -0.00013 1.86927 A19 2.18261 0.00001 -0.00017 0.00005 -0.00012 2.18250 A20 2.01260 -0.00002 0.00017 -0.00010 0.00008 2.01268 A21 2.08751 0.00001 0.00002 0.00002 0.00004 2.08755 A22 2.12573 0.00000 0.00001 0.00003 0.00004 2.12576 A23 2.12767 0.00000 -0.00008 0.00000 -0.00008 2.12758 A24 2.02979 -0.00001 0.00008 -0.00003 0.00005 2.02984 D1 3.12524 0.00000 -0.00005 -0.00130 -0.00135 3.12389 D2 -0.03522 0.00000 -0.00004 -0.00029 -0.00033 -0.03555 D3 -0.00104 0.00000 0.00041 -0.00075 -0.00035 -0.00138 D4 3.12169 -0.00001 0.00041 0.00025 0.00067 3.12236 D5 0.00853 0.00003 0.00158 0.00376 0.00534 0.01386 D6 2.16016 -0.00002 0.00169 0.00347 0.00515 2.16531 D7 -2.12353 0.00002 0.00164 0.00358 0.00522 -2.11832 D8 3.13544 0.00003 0.00114 0.00323 0.00437 3.13981 D9 -0.99611 -0.00002 0.00125 0.00294 0.00419 -0.99192 D10 1.00338 0.00002 0.00120 0.00305 0.00426 1.00763 D11 1.22936 -0.00007 -0.00027 -0.00201 -0.00229 1.22707 D12 -2.97078 -0.00004 -0.00040 -0.00181 -0.00221 -2.97299 D13 -0.94062 0.00000 -0.00061 -0.00165 -0.00226 -0.94288 D14 -0.92028 -0.00001 -0.00046 -0.00168 -0.00214 -0.92243 D15 1.16276 0.00002 -0.00058 -0.00148 -0.00206 1.16070 D16 -3.09026 0.00006 -0.00079 -0.00132 -0.00212 -3.09238 D17 -2.92769 -0.00006 -0.00026 -0.00178 -0.00204 -2.92972 D18 -0.84464 -0.00003 -0.00038 -0.00158 -0.00196 -0.84659 D19 1.18552 0.00000 -0.00059 -0.00142 -0.00201 1.18351 D20 -2.43353 0.00006 0.00231 0.00158 0.00389 -2.42964 D21 0.74083 0.00005 0.00155 0.00241 0.00396 0.74479 D22 1.77426 0.00003 0.00249 0.00139 0.00388 1.77814 D23 -1.33456 0.00002 0.00173 0.00222 0.00395 -1.33061 D24 -0.26554 -0.00001 0.00262 0.00133 0.00394 -0.26159 D25 2.90883 -0.00002 0.00186 0.00216 0.00402 2.91284 D26 -3.10912 0.00002 -0.00084 0.00089 0.00005 -3.10906 D27 0.03253 -0.00002 0.00008 -0.00030 -0.00023 0.03231 D28 -0.00160 0.00002 -0.00005 0.00003 -0.00002 -0.00162 D29 3.14005 -0.00002 0.00087 -0.00117 -0.00030 3.13975 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010420 0.001800 NO RMS Displacement 0.003132 0.001200 NO Predicted change in Energy=-6.305625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587178 -4.043676 -2.509603 2 6 0 0.360041 -3.251779 -2.964833 3 6 0 -1.383223 -3.875971 -1.233999 4 6 0 -1.059271 -2.630153 -0.383252 5 6 0 -1.513556 -1.335464 -1.018135 6 6 0 -0.825855 -0.213021 -1.021372 7 1 0 -0.842639 -4.925809 -3.072431 8 1 0 0.875163 -3.474601 -3.880038 9 1 0 0.650339 -2.351197 -2.463682 10 1 0 -2.442255 -3.866550 -1.483122 11 1 0 -1.225862 -4.761845 -0.623124 12 1 0 -1.578117 -2.741771 0.566264 13 1 0 0.001684 -2.591870 -0.164186 14 1 0 -2.491659 -1.361397 -1.467682 15 1 0 -1.212011 0.685467 -1.463315 16 1 0 0.152808 -0.145118 -0.581786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315887 0.000000 3 C 1.512937 2.534634 0.000000 4 C 2.596591 3.010884 1.542976 0.000000 5 C 3.227548 3.312440 2.552990 1.511844 0.000000 6 C 4.116517 3.797031 3.711209 2.510818 1.316366 7 H 1.077123 2.064072 2.185000 3.542407 4.190565 8 H 2.083358 1.073592 3.501846 4.084438 4.297950 9 H 2.097151 1.070735 2.823549 2.707170 2.793521 10 H 2.127521 3.228974 1.087980 2.156626 2.735890 11 H 2.117189 3.206086 1.087522 2.151604 3.461053 12 H 3.483945 4.060198 2.136666 1.087769 2.119479 13 H 2.820546 2.899573 2.170571 1.084011 2.145632 14 H 3.450690 3.734595 2.757955 2.199424 1.076778 15 H 4.883638 4.497534 4.570406 3.490444 2.091237 16 H 4.411667 3.920867 4.087056 2.771994 2.093822 6 7 8 9 10 6 C 0.000000 7 H 5.139795 0.000000 8 H 4.658685 2.389367 0.000000 9 H 2.971734 3.037793 1.821716 0.000000 10 H 4.021720 2.491325 4.111458 3.580772 0.000000 11 H 4.583711 2.484522 4.083968 3.566372 1.738033 12 H 3.079133 4.307093 5.130811 3.781420 2.492358 13 H 2.660547 3.823355 3.917874 2.401325 3.055689 14 H 2.071923 4.242584 4.649794 3.441493 2.505687 15 H 1.073178 5.849111 5.244331 3.700055 4.715374 16 H 1.075001 5.481718 4.741911 2.942083 4.625560 11 12 13 14 15 11 H 0.000000 12 H 2.370533 0.000000 13 H 2.535012 1.746939 0.000000 14 H 3.725394 2.622389 3.070818 0.000000 15 H 5.511743 3.999898 3.728502 2.413954 0.000000 16 H 4.818361 3.325165 2.486729 3.042590 1.824745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.788410 0.165534 -0.208097 2 6 0 1.443588 1.381158 0.159211 3 6 0 0.957327 -1.093507 -0.093676 4 6 0 -0.455735 -0.929505 0.503932 5 6 0 -1.412297 -0.197573 -0.409818 6 6 0 -2.288352 0.704637 -0.020762 7 1 0 2.767565 0.007248 -0.628092 8 1 0 2.121161 2.206295 0.046765 9 1 0 0.480413 1.609863 0.567209 10 1 0 0.872342 -1.545458 -1.079687 11 1 0 1.509971 -1.804287 0.516307 12 1 0 -0.851758 -1.927357 0.679142 13 1 0 -0.399926 -0.435068 1.466998 14 1 0 -1.366337 -0.481710 -1.447414 15 1 0 -2.963860 1.171677 -0.711612 16 1 0 -2.367212 1.014330 1.005639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7067726 2.3958572 1.8672900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9113893248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689159750 A.U. after 9 cycles Convg = 0.2652D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084860 0.000033015 -0.000050659 2 6 -0.000020091 -0.000103086 0.000103316 3 6 -0.000062775 -0.000060294 0.000070991 4 6 -0.000041026 -0.000019107 0.000150117 5 6 0.000059586 0.000085061 -0.000031174 6 6 -0.000026382 -0.000074239 -0.000063221 7 1 -0.000021763 -0.000002673 -0.000035465 8 1 0.000007480 0.000037255 -0.000053132 9 1 0.000003082 0.000036970 -0.000032583 10 1 -0.000033042 0.000033157 -0.000035713 11 1 0.000039868 -0.000009546 -0.000024728 12 1 -0.000003575 0.000003640 0.000004057 13 1 0.000031220 0.000003887 -0.000020613 14 1 -0.000032063 -0.000020378 -0.000004847 15 1 -0.000009749 0.000036144 -0.000001732 16 1 0.000024371 0.000020193 0.000025385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150117 RMS 0.000048283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129325 RMS 0.000033223 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.26D+00 RLast= 1.66D-02 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00176 0.00287 0.00524 0.01669 0.01922 Eigenvalues --- 0.02892 0.02913 0.03456 0.03750 0.04884 Eigenvalues --- 0.05113 0.05416 0.06516 0.09646 0.10042 Eigenvalues --- 0.13327 0.13874 0.15674 0.15992 0.16010 Eigenvalues --- 0.16027 0.16274 0.16374 0.22067 0.22247 Eigenvalues --- 0.24201 0.27747 0.31011 0.31687 0.32038 Eigenvalues --- 0.32104 0.32383 0.32756 0.33350 0.33368 Eigenvalues --- 0.33474 0.33575 0.33679 0.39414 0.47302 Eigenvalues --- 0.57958 0.641091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.61984250D-07. Quartic linear search produced a step of 0.35779. Iteration 1 RMS(Cart)= 0.00222475 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48667 -0.00003 0.00002 -0.00001 0.00001 2.48668 R2 2.85904 0.00009 -0.00006 0.00019 0.00013 2.85916 R3 2.03547 0.00003 0.00001 0.00002 0.00003 2.03549 R4 2.02880 0.00004 0.00001 0.00004 0.00005 2.02884 R5 2.02340 0.00002 0.00002 0.00001 0.00003 2.02343 R6 2.91580 0.00006 -0.00004 0.00017 0.00013 2.91593 R7 2.05598 0.00004 0.00001 0.00002 0.00003 2.05602 R8 2.05512 0.00000 0.00004 -0.00003 0.00001 2.05513 R9 2.85697 0.00007 -0.00009 0.00012 0.00004 2.85701 R10 2.05558 0.00000 0.00003 -0.00004 -0.00001 2.05557 R11 2.04848 0.00003 0.00002 0.00002 0.00003 2.04852 R12 2.48757 -0.00002 0.00002 -0.00005 -0.00003 2.48754 R13 2.03482 0.00003 0.00001 0.00003 0.00004 2.03486 R14 2.02801 0.00003 0.00001 0.00003 0.00004 2.02805 R15 2.03146 0.00003 0.00001 0.00003 0.00004 2.03150 A1 2.21895 0.00000 -0.00011 0.00009 -0.00002 2.21893 A2 2.07465 -0.00001 0.00002 -0.00005 -0.00003 2.07462 A3 1.98947 0.00001 0.00008 -0.00003 0.00006 1.98953 A4 2.11226 0.00002 0.00000 0.00007 0.00007 2.11233 A5 2.14053 0.00002 -0.00002 0.00012 0.00010 2.14062 A6 2.03027 -0.00004 0.00003 -0.00021 -0.00018 2.03008 A7 2.03075 -0.00004 -0.00006 -0.00006 -0.00012 2.03063 A8 1.89659 0.00000 0.00001 -0.00007 -0.00007 1.89652 A9 1.88301 -0.00001 0.00010 -0.00012 -0.00003 1.88299 A10 1.90036 0.00000 -0.00002 -0.00007 -0.00009 1.90027 A11 1.89401 0.00004 0.00000 0.00017 0.00017 1.89418 A12 1.85097 0.00002 -0.00002 0.00018 0.00015 1.85112 A13 1.97884 -0.00013 -0.00008 -0.00038 -0.00046 1.97838 A14 1.87370 0.00005 0.00001 0.00015 0.00016 1.87387 A15 1.92349 0.00002 0.00006 0.00004 0.00009 1.92358 A16 1.88716 0.00004 0.00005 0.00015 0.00020 1.88736 A17 1.92699 0.00003 0.00000 -0.00001 -0.00001 1.92699 A18 1.86927 -0.00001 -0.00005 0.00009 0.00004 1.86931 A19 2.18250 0.00006 -0.00004 0.00018 0.00014 2.18264 A20 2.01268 -0.00005 0.00003 -0.00017 -0.00014 2.01254 A21 2.08755 -0.00001 0.00001 0.00000 0.00002 2.08757 A22 2.12576 0.00000 0.00001 0.00002 0.00003 2.12579 A23 2.12758 0.00001 -0.00003 0.00005 0.00002 2.12760 A24 2.02984 -0.00002 0.00002 -0.00007 -0.00005 2.02979 D1 3.12389 0.00005 -0.00048 0.00115 0.00066 3.12456 D2 -0.03555 -0.00002 -0.00012 -0.00038 -0.00050 -0.03605 D3 -0.00138 0.00003 -0.00012 0.00043 0.00030 -0.00108 D4 3.12236 -0.00004 0.00024 -0.00110 -0.00086 3.12150 D5 0.01386 0.00001 0.00191 0.00163 0.00354 0.01740 D6 2.16531 -0.00002 0.00184 0.00144 0.00328 2.16859 D7 -2.11832 0.00000 0.00187 0.00155 0.00341 -2.11490 D8 3.13981 0.00003 0.00156 0.00232 0.00388 -3.13949 D9 -0.99192 0.00000 0.00150 0.00213 0.00363 -0.98830 D10 1.00763 0.00001 0.00152 0.00223 0.00376 1.01139 D11 1.22707 -0.00003 -0.00082 -0.00060 -0.00142 1.22565 D12 -2.97299 -0.00002 -0.00079 -0.00055 -0.00134 -2.97432 D13 -0.94288 0.00001 -0.00081 -0.00034 -0.00114 -0.94403 D14 -0.92243 0.00000 -0.00077 -0.00041 -0.00117 -0.92360 D15 1.16070 0.00001 -0.00074 -0.00035 -0.00109 1.15961 D16 -3.09238 0.00004 -0.00076 -0.00014 -0.00090 -3.09327 D17 -2.92972 -0.00004 -0.00073 -0.00067 -0.00140 -2.93112 D18 -0.84659 -0.00003 -0.00070 -0.00062 -0.00132 -0.84791 D19 1.18351 0.00000 -0.00072 -0.00040 -0.00112 1.18239 D20 -2.42964 0.00003 0.00139 0.00112 0.00251 -2.42713 D21 0.74479 0.00002 0.00142 0.00061 0.00202 0.74682 D22 1.77814 0.00002 0.00139 0.00107 0.00246 1.78059 D23 -1.33061 0.00001 0.00141 0.00056 0.00197 -1.32865 D24 -0.26159 -0.00001 0.00141 0.00088 0.00229 -0.25930 D25 2.91284 -0.00002 0.00144 0.00036 0.00180 2.91464 D26 -3.10906 0.00001 0.00002 -0.00058 -0.00056 -3.10963 D27 0.03231 -0.00002 -0.00008 -0.00016 -0.00024 0.03207 D28 -0.00162 0.00001 -0.00001 -0.00005 -0.00006 -0.00167 D29 3.13975 -0.00001 -0.00011 0.00037 0.00026 3.14002 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006622 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-2.898052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.587700 -4.042350 -2.509873 2 6 0 0.361011 -3.251247 -2.963392 3 6 0 -1.383106 -3.876149 -1.233593 4 6 0 -1.059644 -2.630420 -0.382407 5 6 0 -1.514050 -1.335985 -1.017768 6 6 0 -0.825675 -0.213982 -1.023322 7 1 0 -0.845298 -4.922399 -3.075012 8 1 0 0.875089 -3.472477 -3.879600 9 1 0 0.653027 -2.352231 -2.460396 10 1 0 -2.442299 -3.867333 -1.482124 11 1 0 -1.224588 -4.762305 -0.623417 12 1 0 -1.578753 -2.742178 0.566943 13 1 0 0.001258 -2.591831 -0.163053 14 1 0 -2.492770 -1.361911 -1.466026 15 1 0 -1.211808 0.684199 -1.465964 16 1 0 0.153715 -0.146156 -0.585290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315894 0.000000 3 C 1.513005 2.534689 0.000000 4 C 2.596611 3.010842 1.543044 0.000000 5 C 3.226285 3.312029 2.552677 1.511863 0.000000 6 C 4.113741 3.794347 3.710311 2.510913 1.316351 7 H 1.077137 2.064071 2.185109 3.542489 4.188299 8 H 2.083425 1.073618 3.501963 4.084434 4.296820 9 H 2.097225 1.070751 2.823687 2.707151 2.794665 10 H 2.127543 3.229902 1.087997 2.156633 2.735872 11 H 2.117233 3.205137 1.087527 2.151797 3.461065 12 H 3.484168 4.060184 2.136842 1.087763 2.119640 13 H 2.821071 2.899336 2.170712 1.084029 2.145657 14 H 3.450168 3.735740 2.758037 2.199362 1.076801 15 H 4.880525 4.494862 4.569475 3.490551 2.091261 16 H 4.408406 3.916622 4.085947 2.772178 2.093841 6 7 8 9 10 6 C 0.000000 7 H 5.136049 0.000000 8 H 4.654966 2.389427 0.000000 9 H 2.970496 3.037843 1.821648 0.000000 10 H 4.021311 2.490155 4.112039 3.582401 0.000000 11 H 4.583263 2.485922 4.083506 3.564883 1.738152 12 H 3.080234 4.307569 5.130927 3.781227 2.492060 13 H 2.660459 3.824619 3.918142 2.399999 3.055786 14 H 2.071939 4.240292 4.649978 3.444639 2.505982 15 H 1.073200 5.844425 5.240108 3.699515 4.714956 16 H 1.075025 5.478069 4.736799 2.938044 4.625015 11 12 13 14 15 11 H 0.000000 12 H 2.371351 0.000000 13 H 2.534876 1.746978 0.000000 14 H 3.725715 2.621741 3.070931 0.000000 15 H 5.511302 4.000926 3.728468 2.414006 0.000000 16 H 4.817677 3.326923 2.486534 3.042637 1.824755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.787241 0.166147 -0.209274 2 6 0 1.442642 1.381186 0.160194 3 6 0 0.957420 -1.093672 -0.093353 4 6 0 -0.455729 -0.930282 0.504390 5 6 0 -1.412109 -0.198436 -0.409650 6 6 0 -2.286651 0.705558 -0.021384 7 1 0 2.765091 0.009071 -0.632785 8 1 0 2.118974 2.207111 0.045829 9 1 0 0.480432 1.608976 0.571013 10 1 0 0.872529 -1.546567 -1.078958 11 1 0 1.510980 -1.803275 0.517179 12 1 0 -0.851501 -1.928233 0.679568 13 1 0 -0.400167 -0.435760 1.467447 14 1 0 -1.366997 -0.483987 -1.446919 15 1 0 -2.961751 1.172781 -0.712543 16 1 0 -2.364474 1.016875 1.004630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7015140 2.3981519 1.8684289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9244186971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689160095 A.U. after 9 cycles Convg = 0.1847D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063067 0.000055155 -0.000056533 2 6 -0.000064974 -0.000054435 0.000046014 3 6 -0.000038827 -0.000049476 0.000056196 4 6 -0.000026229 -0.000014073 0.000105796 5 6 0.000044909 0.000067701 -0.000026447 6 6 -0.000008251 -0.000054214 -0.000064450 7 1 -0.000000235 -0.000011818 -0.000008253 8 1 0.000017640 0.000009979 -0.000019691 9 1 0.000015106 0.000000149 -0.000016703 10 1 -0.000010293 0.000026891 -0.000028345 11 1 0.000022434 -0.000004058 -0.000012726 12 1 -0.000002883 -0.000001243 -0.000001599 13 1 0.000016672 0.000000292 -0.000021739 14 1 -0.000020725 -0.000012162 0.000005892 15 1 -0.000011797 0.000022826 0.000014066 16 1 0.000004384 0.000018487 0.000028522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105796 RMS 0.000035475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062730 RMS 0.000020614 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.19D+00 RLast= 1.10D-02 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00171 0.00275 0.00533 0.01722 0.01918 Eigenvalues --- 0.02882 0.03003 0.03738 0.03924 0.04939 Eigenvalues --- 0.05103 0.05420 0.05912 0.09652 0.09982 Eigenvalues --- 0.13326 0.13693 0.15554 0.15988 0.16014 Eigenvalues --- 0.16027 0.16032 0.16380 0.21772 0.22122 Eigenvalues --- 0.22449 0.27536 0.30772 0.31564 0.32010 Eigenvalues --- 0.32085 0.32219 0.32601 0.33343 0.33379 Eigenvalues --- 0.33476 0.33572 0.33690 0.36259 0.48031 Eigenvalues --- 0.57924 0.645751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64430426D-07. Quartic linear search produced a step of 0.23061. Iteration 1 RMS(Cart)= 0.00102177 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48668 -0.00005 0.00000 -0.00007 -0.00007 2.48661 R2 2.85916 0.00006 0.00003 0.00014 0.00016 2.85933 R3 2.03549 0.00001 0.00001 0.00003 0.00003 2.03553 R4 2.02884 0.00002 0.00001 0.00005 0.00006 2.02890 R5 2.02343 0.00000 0.00001 0.00001 0.00001 2.02344 R6 2.91593 0.00004 0.00003 0.00010 0.00012 2.91606 R7 2.05602 0.00002 0.00001 0.00003 0.00004 2.05606 R8 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R9 2.85701 0.00005 0.00001 0.00013 0.00014 2.85714 R10 2.05557 0.00000 0.00000 -0.00002 -0.00002 2.05556 R11 2.04852 0.00001 0.00001 0.00003 0.00004 2.04856 R12 2.48754 -0.00002 -0.00001 -0.00003 -0.00004 2.48751 R13 2.03486 0.00002 0.00001 0.00004 0.00005 2.03491 R14 2.02805 0.00002 0.00001 0.00004 0.00005 2.02810 R15 2.03150 0.00002 0.00001 0.00004 0.00005 2.03155 A1 2.21893 0.00003 0.00000 0.00007 0.00006 2.21900 A2 2.07462 -0.00002 -0.00001 -0.00003 -0.00004 2.07458 A3 1.98953 -0.00001 0.00001 -0.00004 -0.00003 1.98950 A4 2.11233 0.00001 0.00002 0.00004 0.00005 2.11239 A5 2.14062 0.00002 0.00002 0.00010 0.00012 2.14074 A6 2.03008 -0.00003 -0.00004 -0.00013 -0.00017 2.02991 A7 2.03063 0.00002 -0.00003 -0.00006 -0.00009 2.03054 A8 1.89652 -0.00001 -0.00002 -0.00017 -0.00018 1.89634 A9 1.88299 -0.00002 -0.00001 -0.00003 -0.00004 1.88295 A10 1.90027 -0.00001 -0.00002 -0.00008 -0.00010 1.90017 A11 1.89418 0.00001 0.00004 0.00015 0.00019 1.89437 A12 1.85112 0.00002 0.00004 0.00023 0.00026 1.85138 A13 1.97838 -0.00005 -0.00011 -0.00027 -0.00037 1.97800 A14 1.87387 0.00002 0.00004 0.00009 0.00012 1.87399 A15 1.92358 0.00001 0.00002 -0.00006 -0.00004 1.92355 A16 1.88736 0.00002 0.00005 0.00012 0.00017 1.88753 A17 1.92699 0.00001 0.00000 -0.00001 -0.00001 1.92698 A18 1.86931 0.00000 0.00001 0.00016 0.00017 1.86948 A19 2.18264 0.00005 0.00003 0.00015 0.00018 2.18282 A20 2.01254 -0.00004 -0.00003 -0.00015 -0.00019 2.01235 A21 2.08757 -0.00001 0.00000 0.00000 0.00000 2.08757 A22 2.12579 0.00000 0.00001 -0.00001 0.00000 2.12579 A23 2.12760 0.00001 0.00001 0.00006 0.00006 2.12767 A24 2.02979 -0.00001 -0.00001 -0.00005 -0.00006 2.02972 D1 3.12456 0.00000 0.00015 -0.00039 -0.00023 3.12432 D2 -0.03605 0.00000 -0.00011 0.00008 -0.00004 -0.03608 D3 -0.00108 0.00000 0.00007 0.00009 0.00016 -0.00092 D4 3.12150 0.00000 -0.00020 0.00055 0.00036 3.12186 D5 0.01740 0.00001 0.00082 0.00089 0.00170 0.01910 D6 2.16859 0.00000 0.00076 0.00060 0.00135 2.16995 D7 -2.11490 0.00000 0.00079 0.00076 0.00155 -2.11335 D8 -3.13949 0.00001 0.00090 0.00043 0.00133 -3.13816 D9 -0.98830 -0.00001 0.00084 0.00014 0.00098 -0.98732 D10 1.01139 0.00000 0.00087 0.00031 0.00117 1.01257 D11 1.22565 -0.00001 -0.00033 0.00014 -0.00019 1.22546 D12 -2.97432 -0.00001 -0.00031 0.00019 -0.00012 -2.97445 D13 -0.94403 0.00001 -0.00026 0.00039 0.00013 -0.94390 D14 -0.92360 0.00001 -0.00027 0.00047 0.00020 -0.92339 D15 1.15961 0.00001 -0.00025 0.00052 0.00027 1.15989 D16 -3.09327 0.00002 -0.00021 0.00073 0.00052 -3.09275 D17 -2.93112 -0.00001 -0.00032 0.00017 -0.00016 -2.93128 D18 -0.84791 -0.00001 -0.00030 0.00022 -0.00009 -0.84800 D19 1.18239 0.00000 -0.00026 0.00042 0.00016 1.18255 D20 -2.42713 0.00000 0.00058 0.00022 0.00080 -2.42633 D21 0.74682 0.00001 0.00047 0.00034 0.00080 0.74762 D22 1.78059 0.00000 0.00057 0.00019 0.00076 1.78135 D23 -1.32865 0.00001 0.00045 0.00031 0.00076 -1.32788 D24 -0.25930 -0.00002 0.00053 -0.00006 0.00047 -0.25884 D25 2.91464 -0.00001 0.00042 0.00006 0.00047 2.91511 D26 -3.10963 0.00002 -0.00013 0.00049 0.00036 -3.10926 D27 0.03207 -0.00002 -0.00006 -0.00049 -0.00055 0.03152 D28 -0.00167 0.00002 -0.00001 0.00037 0.00035 -0.00132 D29 3.14002 -0.00003 0.00006 -0.00062 -0.00055 3.13946 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-9.468712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588060 -4.041770 -2.510144 2 6 0 0.361619 -3.251415 -2.962837 3 6 0 -1.383183 -3.876086 -1.233517 4 6 0 -1.059550 -2.630496 -0.382074 5 6 0 -1.514277 -1.336143 -1.017542 6 6 0 -0.825899 -0.214172 -1.024176 7 1 0 -0.846617 -4.921009 -3.076139 8 1 0 0.875486 -3.472321 -3.879279 9 1 0 0.654958 -2.353335 -2.458924 10 1 0 -2.442410 -3.867005 -1.481990 11 1 0 -1.224473 -4.762505 -0.623772 12 1 0 -1.578387 -2.742373 0.567400 13 1 0 0.001466 -2.591828 -0.163177 14 1 0 -2.493416 -1.362246 -1.464939 15 1 0 -1.212546 0.683932 -1.466586 16 1 0 0.153698 -0.145981 -0.586597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315858 0.000000 3 C 1.513092 2.534777 0.000000 4 C 2.596667 3.010914 1.543110 0.000000 5 C 3.225858 3.312315 2.552477 1.511935 0.000000 6 C 4.112807 3.793870 3.709987 2.511078 1.316332 7 H 1.077155 2.064029 2.185183 3.542567 4.187465 8 H 2.083451 1.073650 3.502095 4.084542 4.296948 9 H 2.097267 1.070758 2.823899 2.707335 2.796041 10 H 2.127500 3.230238 1.088018 2.156634 2.735398 11 H 2.117281 3.204732 1.087528 2.151994 3.461069 12 H 3.484316 4.060212 2.136987 1.087754 2.119819 13 H 2.821016 2.898769 2.170761 1.084051 2.145731 14 H 3.450027 3.736828 2.757819 2.199324 1.076828 15 H 4.879678 4.494855 4.569157 3.490703 2.091264 16 H 4.407654 3.915797 4.085853 2.772475 2.093882 6 7 8 9 10 6 C 0.000000 7 H 5.134716 0.000000 8 H 4.654231 2.389429 0.000000 9 H 2.971104 3.037866 1.821584 0.000000 10 H 4.020683 2.489737 4.112323 3.583194 0.000000 11 H 4.583287 2.486363 4.083225 3.564287 1.738341 12 H 3.080771 4.307821 5.131011 3.781245 2.492254 13 H 2.660658 3.824877 3.917729 2.398830 3.055794 14 H 2.071947 4.239423 4.650909 3.447103 2.505336 15 H 1.073225 5.842939 5.239790 3.700986 4.714216 16 H 1.075051 5.477166 4.735744 2.937564 4.624665 11 12 13 14 15 11 H 0.000000 12 H 2.371725 0.000000 13 H 2.535136 1.747095 0.000000 14 H 3.725526 2.621532 3.070976 0.000000 15 H 5.511275 4.001312 3.728713 2.414017 0.000000 16 H 4.817991 3.327624 2.486891 3.042696 1.824762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.786779 0.166188 -0.210050 2 6 0 1.442815 1.381013 0.160586 3 6 0 0.957221 -1.093830 -0.093276 4 6 0 -0.455794 -0.930332 0.504927 5 6 0 -1.412164 -0.198733 -0.409439 6 6 0 -2.286086 0.706134 -0.021876 7 1 0 2.764041 0.009312 -0.635036 8 1 0 2.118981 2.207032 0.045620 9 1 0 0.481347 1.608717 0.573204 10 1 0 0.871895 -1.546852 -1.078808 11 1 0 1.511247 -1.803074 0.517253 12 1 0 -0.851532 -1.928190 0.680655 13 1 0 -0.399919 -0.435216 1.467686 14 1 0 -1.367495 -0.485398 -1.446447 15 1 0 -2.961353 1.172787 -0.713295 16 1 0 -2.363843 1.018247 1.003928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996495 2.3986170 1.8687246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9238549088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689160189 A.U. after 8 cycles Convg = 0.6241D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040487 0.000004935 -0.000007599 2 6 -0.000007733 -0.000024782 0.000015301 3 6 -0.000028688 -0.000012947 0.000008658 4 6 0.000000714 -0.000006419 0.000027274 5 6 0.000014517 0.000022533 -0.000005395 6 6 -0.000012169 -0.000007091 0.000007873 7 1 -0.000008169 0.000003987 -0.000004413 8 1 -0.000001165 0.000006951 -0.000003312 9 1 -0.000003342 0.000001941 -0.000015327 10 1 0.000005278 0.000005130 -0.000001749 11 1 0.000004836 0.000003478 -0.000008778 12 1 0.000000110 0.000003744 -0.000004726 13 1 -0.000006050 0.000001448 -0.000005297 14 1 0.000000119 -0.000005040 0.000003598 15 1 0.000002853 -0.000000987 -0.000003346 16 1 -0.000001599 0.000003119 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040487 RMS 0.000011413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024867 RMS 0.000008125 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 9.94D-01 RLast= 4.04D-03 DXMaxT set to 9.34D-01 Eigenvalues --- 0.00176 0.00272 0.00533 0.01761 0.01944 Eigenvalues --- 0.02865 0.03074 0.03752 0.04415 0.04977 Eigenvalues --- 0.05068 0.05347 0.05499 0.09672 0.09944 Eigenvalues --- 0.13326 0.13429 0.15246 0.15889 0.15995 Eigenvalues --- 0.16021 0.16031 0.16395 0.20719 0.22149 Eigenvalues --- 0.22296 0.27524 0.30580 0.31407 0.31997 Eigenvalues --- 0.32102 0.32351 0.32670 0.33351 0.33392 Eigenvalues --- 0.33477 0.33570 0.33693 0.35598 0.46819 Eigenvalues --- 0.57987 0.634301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.72827062D-08. Quartic linear search produced a step of -0.00622. Iteration 1 RMS(Cart)= 0.00026146 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48661 -0.00002 0.00000 -0.00003 -0.00003 2.48658 R2 2.85933 0.00002 0.00000 0.00007 0.00007 2.85940 R3 2.03553 0.00000 0.00000 0.00001 0.00001 2.03554 R4 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R5 2.02344 -0.00001 0.00000 -0.00001 -0.00001 2.02343 R6 2.91606 0.00002 0.00000 0.00006 0.00006 2.91611 R7 2.05606 0.00000 0.00000 -0.00001 -0.00001 2.05605 R8 2.05513 -0.00001 0.00000 -0.00003 -0.00003 2.05511 R9 2.85714 0.00001 0.00000 0.00004 0.00004 2.85718 R10 2.05556 0.00000 0.00000 -0.00002 -0.00002 2.05554 R11 2.04856 -0.00001 0.00000 -0.00002 -0.00002 2.04854 R12 2.48751 -0.00001 0.00000 -0.00002 -0.00002 2.48749 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 A1 2.21900 0.00002 0.00000 0.00009 0.00009 2.21909 A2 2.07458 -0.00001 0.00000 -0.00002 -0.00002 2.07456 A3 1.98950 -0.00001 0.00000 -0.00007 -0.00007 1.98944 A4 2.11239 0.00000 0.00000 0.00001 0.00001 2.11239 A5 2.14074 0.00001 0.00000 0.00005 0.00005 2.14080 A6 2.02991 -0.00001 0.00000 -0.00006 -0.00006 2.02985 A7 2.03054 0.00002 0.00000 0.00003 0.00003 2.03057 A8 1.89634 -0.00001 0.00000 -0.00004 -0.00004 1.89630 A9 1.88295 -0.00001 0.00000 -0.00006 -0.00006 1.88289 A10 1.90017 -0.00001 0.00000 -0.00002 -0.00001 1.90015 A11 1.89437 0.00000 0.00000 0.00002 0.00002 1.89439 A12 1.85138 0.00001 0.00000 0.00007 0.00007 1.85145 A13 1.97800 0.00000 0.00000 -0.00005 -0.00005 1.97795 A14 1.87399 0.00000 0.00000 0.00003 0.00003 1.87402 A15 1.92355 0.00000 0.00000 -0.00001 -0.00001 1.92353 A16 1.88753 0.00000 0.00000 -0.00001 -0.00001 1.88752 A17 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92697 A18 1.86948 0.00000 0.00000 0.00006 0.00006 1.86954 A19 2.18282 0.00002 0.00000 0.00007 0.00006 2.18288 A20 2.01235 -0.00001 0.00000 -0.00007 -0.00007 2.01228 A21 2.08757 0.00000 0.00000 0.00001 0.00001 2.08758 A22 2.12579 0.00000 0.00000 -0.00001 -0.00001 2.12579 A23 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A24 2.02972 0.00000 0.00000 -0.00003 -0.00003 2.02970 D1 3.12432 0.00001 0.00000 0.00023 0.00024 3.12456 D2 -0.03608 -0.00001 0.00000 -0.00003 -0.00003 -0.03611 D3 -0.00092 0.00000 0.00000 -0.00005 -0.00006 -0.00098 D4 3.12186 -0.00001 0.00000 -0.00032 -0.00032 3.12154 D5 0.01910 0.00000 -0.00001 -0.00058 -0.00059 0.01852 D6 2.16995 0.00000 -0.00001 -0.00061 -0.00062 2.16933 D7 -2.11335 -0.00001 -0.00001 -0.00058 -0.00059 -2.11395 D8 -3.13816 0.00000 -0.00001 -0.00030 -0.00031 -3.13847 D9 -0.98732 0.00000 -0.00001 -0.00033 -0.00034 -0.98766 D10 1.01257 0.00000 -0.00001 -0.00031 -0.00031 1.01225 D11 1.22546 0.00000 0.00000 0.00012 0.00013 1.22558 D12 -2.97445 0.00000 0.00000 0.00010 0.00010 -2.97434 D13 -0.94390 0.00000 0.00000 0.00019 0.00019 -0.94371 D14 -0.92339 0.00000 0.00000 0.00017 0.00017 -0.92322 D15 1.15989 0.00000 0.00000 0.00015 0.00015 1.16004 D16 -3.09275 0.00000 0.00000 0.00024 0.00024 -3.09252 D17 -2.93128 0.00000 0.00000 0.00009 0.00009 -2.93119 D18 -0.84800 0.00000 0.00000 0.00007 0.00007 -0.84793 D19 1.18255 0.00000 0.00000 0.00015 0.00015 1.18270 D20 -2.42633 0.00000 0.00000 -0.00018 -0.00018 -2.42651 D21 0.74762 0.00000 0.00000 -0.00016 -0.00016 0.74746 D22 1.78135 0.00000 0.00000 -0.00018 -0.00019 1.78117 D23 -1.32788 0.00000 0.00000 -0.00016 -0.00017 -1.32805 D24 -0.25884 0.00000 0.00000 -0.00024 -0.00025 -0.25908 D25 2.91511 0.00000 0.00000 -0.00022 -0.00023 2.91489 D26 -3.10926 0.00000 0.00000 -0.00009 -0.00010 -3.10936 D27 0.03152 0.00000 0.00000 0.00003 0.00003 0.03155 D28 -0.00132 0.00000 0.00000 -0.00012 -0.00012 -0.00144 D29 3.13946 0.00000 0.00000 0.00001 0.00001 3.13947 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.364493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0737 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0708 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R7 R(3,10) 1.088 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5119 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0878 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1392 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8649 -DE/DX = 0.0 ! ! A3 A(3,1,7) 113.9901 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.0308 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.6556 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3055 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.3413 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.6521 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.8851 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.8717 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.5394 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.0764 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3311 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.3718 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.2111 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.1475 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.4078 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.1131 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0662 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.2993 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.609 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7991 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9064 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2945 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.0105 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -2.0674 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.0528 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 178.8693 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 1.0946 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 124.3289 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -121.0862 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -179.8033 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -56.569 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 58.0158 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 70.2136 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -170.4232 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -54.0815 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -52.9066 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 66.4565 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.2018 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -167.9499 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -48.5868 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 67.7549 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -139.0185 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 42.8355 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 102.064 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -76.082 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -14.8303 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 167.0237 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -178.1477 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.8059 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0757 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588060 -4.041770 -2.510144 2 6 0 0.361619 -3.251415 -2.962837 3 6 0 -1.383183 -3.876086 -1.233517 4 6 0 -1.059550 -2.630496 -0.382074 5 6 0 -1.514277 -1.336143 -1.017542 6 6 0 -0.825899 -0.214172 -1.024176 7 1 0 -0.846617 -4.921009 -3.076139 8 1 0 0.875486 -3.472321 -3.879279 9 1 0 0.654958 -2.353335 -2.458924 10 1 0 -2.442410 -3.867005 -1.481990 11 1 0 -1.224473 -4.762505 -0.623772 12 1 0 -1.578387 -2.742373 0.567400 13 1 0 0.001466 -2.591828 -0.163177 14 1 0 -2.493416 -1.362246 -1.464939 15 1 0 -1.212546 0.683932 -1.466586 16 1 0 0.153698 -0.145981 -0.586597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315858 0.000000 3 C 1.513092 2.534777 0.000000 4 C 2.596667 3.010914 1.543110 0.000000 5 C 3.225858 3.312315 2.552477 1.511935 0.000000 6 C 4.112807 3.793870 3.709987 2.511078 1.316332 7 H 1.077155 2.064029 2.185183 3.542567 4.187465 8 H 2.083451 1.073650 3.502095 4.084542 4.296948 9 H 2.097267 1.070758 2.823899 2.707335 2.796041 10 H 2.127500 3.230238 1.088018 2.156634 2.735398 11 H 2.117281 3.204732 1.087528 2.151994 3.461069 12 H 3.484316 4.060212 2.136987 1.087754 2.119819 13 H 2.821016 2.898769 2.170761 1.084051 2.145731 14 H 3.450027 3.736828 2.757819 2.199324 1.076828 15 H 4.879678 4.494855 4.569157 3.490703 2.091264 16 H 4.407654 3.915797 4.085853 2.772475 2.093882 6 7 8 9 10 6 C 0.000000 7 H 5.134716 0.000000 8 H 4.654231 2.389429 0.000000 9 H 2.971104 3.037866 1.821584 0.000000 10 H 4.020683 2.489737 4.112323 3.583194 0.000000 11 H 4.583287 2.486363 4.083225 3.564287 1.738341 12 H 3.080771 4.307821 5.131011 3.781245 2.492254 13 H 2.660658 3.824877 3.917729 2.398830 3.055794 14 H 2.071947 4.239423 4.650909 3.447103 2.505336 15 H 1.073225 5.842939 5.239790 3.700986 4.714216 16 H 1.075051 5.477166 4.735744 2.937564 4.624665 11 12 13 14 15 11 H 0.000000 12 H 2.371725 0.000000 13 H 2.535136 1.747095 0.000000 14 H 3.725526 2.621532 3.070976 0.000000 15 H 5.511275 4.001312 3.728713 2.414017 0.000000 16 H 4.817991 3.327624 2.486891 3.042696 1.824762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.786779 0.166188 -0.210050 2 6 0 1.442815 1.381013 0.160586 3 6 0 0.957221 -1.093830 -0.093276 4 6 0 -0.455794 -0.930332 0.504927 5 6 0 -1.412164 -0.198733 -0.409439 6 6 0 -2.286086 0.706134 -0.021876 7 1 0 2.764041 0.009312 -0.635036 8 1 0 2.118981 2.207032 0.045620 9 1 0 0.481347 1.608717 0.573204 10 1 0 0.871895 -1.546852 -1.078808 11 1 0 1.511247 -1.803074 0.517253 12 1 0 -0.851532 -1.928190 0.680655 13 1 0 -0.399919 -0.435216 1.467686 14 1 0 -1.367495 -0.485398 -1.446447 15 1 0 -2.961353 1.172787 -0.713295 16 1 0 -2.363843 1.018247 1.003928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996495 2.3986170 1.8687246 ********************************************************************** 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 -- -11.17270 -11.17041 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09935 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65625 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54386 -0.48578 -0.47726 Alpha occ. eigenvalues -- -0.46970 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35552 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39764 0.42513 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87421 0.88871 0.92698 Alpha virt. eigenvalues -- 0.96031 0.97487 1.02561 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08893 1.09458 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23744 1.29957 1.34393 1.34918 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39577 1.41212 1.43923 Alpha virt. eigenvalues -- 1.45566 1.48263 1.57865 1.63416 1.67192 Alpha virt. eigenvalues -- 1.73039 1.77556 2.02164 2.05148 2.26904 Alpha virt. eigenvalues -- 2.57193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254028 0.547553 0.263882 -0.071138 0.004361 0.000093 2 C 0.547553 5.207951 -0.069281 -0.002015 -0.003295 -0.001602 3 C 0.263882 -0.069281 5.439387 0.254136 -0.084699 0.001827 4 C -0.071138 -0.002015 0.254136 5.445826 0.264612 -0.079110 5 C 0.004361 -0.003295 -0.084699 0.264612 5.271397 0.546555 6 C 0.000093 -0.001602 0.001827 -0.079110 0.546555 5.197731 7 H 0.404302 -0.044999 -0.042542 0.002197 -0.000058 0.000000 8 H -0.052782 0.396975 0.002569 -0.000002 0.000031 0.000015 9 H -0.048631 0.394878 -0.003630 -0.001658 0.001545 0.002507 10 H -0.049251 0.001098 0.382868 -0.043156 -0.002433 0.000102 11 H -0.050223 0.000783 0.388650 -0.040387 0.003671 -0.000045 12 H 0.003430 -0.000061 -0.046791 0.388922 -0.050412 -0.000593 13 H -0.001169 0.001615 -0.039263 0.390949 -0.049047 0.001949 14 H 0.000289 -0.000007 -0.000975 -0.040455 0.398272 -0.039811 15 H 0.000000 0.000009 -0.000067 0.002574 -0.050904 0.396762 16 H -0.000004 -0.000025 0.000025 -0.001588 -0.055827 0.400342 7 8 9 10 11 12 1 C 0.404302 -0.052782 -0.048631 -0.049251 -0.050223 0.003430 2 C -0.044999 0.396975 0.394878 0.001098 0.000783 -0.000061 3 C -0.042542 0.002569 -0.003630 0.382868 0.388650 -0.046791 4 C 0.002197 -0.000002 -0.001658 -0.043156 -0.040387 0.388922 5 C -0.000058 0.000031 0.001545 -0.002433 0.003671 -0.050412 6 C 0.000000 0.000015 0.002507 0.000102 -0.000045 -0.000593 7 H 0.466357 -0.002798 0.002183 -0.000603 -0.000551 -0.000030 8 H -0.002798 0.469737 -0.021073 -0.000053 -0.000055 0.000000 9 H 0.002183 -0.021073 0.450793 0.000062 0.000054 0.000124 10 H -0.000603 -0.000053 0.000062 0.519219 -0.029130 -0.000901 11 H -0.000551 -0.000055 0.000054 -0.029130 0.507676 -0.002447 12 H -0.000030 0.000000 0.000124 -0.000901 -0.002447 0.501123 13 H 0.000004 -0.000025 0.000411 0.003138 -0.001616 -0.023223 14 H -0.000009 0.000000 0.000087 0.002455 -0.000016 0.000517 15 H 0.000000 0.000000 0.000011 0.000000 0.000000 -0.000071 16 H 0.000000 0.000000 0.000276 0.000003 0.000000 0.000127 13 14 15 16 1 C -0.001169 0.000289 0.000000 -0.000004 2 C 0.001615 -0.000007 0.000009 -0.000025 3 C -0.039263 -0.000975 -0.000067 0.000025 4 C 0.390949 -0.040455 0.002574 -0.001588 5 C -0.049047 0.398272 -0.050904 -0.055827 6 C 0.001949 -0.039811 0.396762 0.400342 7 H 0.000004 -0.000009 0.000000 0.000000 8 H -0.000025 0.000000 0.000000 0.000000 9 H 0.000411 0.000087 0.000011 0.000276 10 H 0.003138 0.002455 0.000000 0.000003 11 H -0.001616 -0.000016 0.000000 0.000000 12 H -0.023223 0.000517 -0.000071 0.000127 13 H 0.491488 0.002112 0.000043 0.002022 14 H 0.002112 0.456226 -0.002192 0.002297 15 H 0.000043 -0.002192 0.465349 -0.021717 16 H 0.002022 0.002297 -0.021717 0.472058 Mulliken atomic charges: 1 1 C -0.204742 2 C -0.429578 3 C -0.446095 4 C -0.469707 5 C -0.193768 6 C -0.426720 7 H 0.216549 8 H 0.207462 9 H 0.222060 10 H 0.216581 11 H 0.223636 12 H 0.230286 13 H 0.220612 14 H 0.221211 15 H 0.210201 16 H 0.202011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011807 2 C -0.000056 3 C -0.005877 4 C -0.018809 5 C 0.027443 6 C -0.014508 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 702.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1282 Y= -0.5198 Z= -0.0287 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0987 YY= -37.8975 ZZ= -38.9852 XY= -1.4893 XZ= -0.7027 YZ= 0.9626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4382 YY= 0.7630 ZZ= -0.3248 XY= -1.4893 XZ= -0.7027 YZ= 0.9626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2920 YYY= 0.1503 ZZZ= -0.6319 XYY= 1.6977 XXY= 5.1656 XXZ= -4.5800 XZZ= -4.2983 YZZ= -1.6713 YYZ= 1.5579 XYZ= -0.5767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.3928 YYYY= -260.9190 ZZZZ= -88.6546 XXXY= -16.2440 XXXZ= -5.1104 YYYX= 5.9783 YYYZ= 0.4098 ZZZX= -0.1238 ZZZY= 3.3097 XXYY= -137.9685 XXZZ= -116.5363 YYZZ= -60.3661 XXYZ= -2.5652 YYXZ= 0.1670 ZZXY= -5.1076 N-N= 2.209238549088D+02 E-N=-9.800768676356D+02 KE= 2.312719171197D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt freq hf/ 3-21g geom=connectivity||Gauche_6_HF_OPTFREQ_kga08||0,1|C,-0.588059923 6,-4.0417704992,-2.5101439949|C,0.3616193264,-3.251415109,-2.962837053 8|C,-1.3831829306,-3.8760860124,-1.2335173797|C,-1.0595502568,-2.63049 60857,-0.382073856|C,-1.5142774547,-1.3361430784,-1.0175421043|C,-0.82 58986101,-0.2141716746,-1.0241760365|H,-0.8466166459,-4.9210094678,-3. 076139058|H,0.8754858581,-3.4723212831,-3.8792792711|H,0.6549575145,-2 .3533354347,-2.4589244415|H,-2.4424100154,-3.8670048944,-1.4819903437| H,-1.2244725852,-4.7625051427,-0.623771915|H,-1.5783873649,-2.74237270 36,0.5673996144|H,0.0014659136,-2.5918275689,-0.1631766793|H,-2.493416 2563,-1.3622462682,-1.4649391634|H,-1.2125455233,0.6839317709,-1.46658 584|H,0.1536979543,-0.1459805483,-0.5865974773||Version=IA32W-G03RevE. 01|State=1-A|HF=-231.6891602|RMSD=6.241e-009|RMSF=1.141e-005|Thermal=0 .|Dipole=-0.1208815,-0.1333269,0.110047|PG=C01 [X(C6H10)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 12:08:24 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------------- Gauche_6_HF_OPTFREQ_kga08 ------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_6_HF_OPTFREQ_kga08.chk Charge = 0 Multiplicity = 1 C,0,-0.5880599236,-4.0417704992,-2.5101439949 C,0,0.3616193264,-3.251415109,-2.9628370538 C,0,-1.3831829306,-3.8760860124,-1.2335173797 C,0,-1.0595502568,-2.6304960857,-0.382073856 C,0,-1.5142774547,-1.3361430784,-1.0175421043 C,0,-0.8258986101,-0.2141716746,-1.0241760365 H,0,-0.8466166459,-4.9210094678,-3.076139058 H,0,0.8754858581,-3.4723212831,-3.8792792711 H,0,0.6549575145,-2.3533354347,-2.4589244415 H,0,-2.4424100154,-3.8670048944,-1.4819903437 H,0,-1.2244725852,-4.7625051427,-0.623771915 H,0,-1.5783873649,-2.7423727036,0.5673996144 H,0,0.0014659136,-2.5918275689,-0.1631766793 H,0,-2.4934162563,-1.3622462682,-1.4649391634 H,0,-1.2125455233,0.6839317709,-1.46658584 H,0,0.1536979543,-0.1459805483,-0.5865974773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5131 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0772 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0737 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5431 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.088 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5119 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0878 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3163 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0768 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0751 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.1392 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8649 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 113.9901 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.0308 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 122.6556 calculate D2E/DX2 analytically ! ! A6 A(8,2,9) 116.3055 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 116.3413 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 108.6521 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 107.8851 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.8717 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.5394 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 106.0764 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.3311 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 107.3718 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.2111 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 108.1475 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.4078 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.1131 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 125.0662 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 115.2993 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 119.609 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 121.7991 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.9064 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 116.2945 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 179.0105 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -2.0674 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,8) -0.0528 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 178.8693 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,4) 1.0946 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,10) 124.3289 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,11) -121.0862 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,4) -179.8033 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,10) -56.569 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,11) 58.0158 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 70.2136 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -170.4232 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,13) -54.0815 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -52.9066 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 66.4565 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) -177.2018 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) -167.9499 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -48.5868 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 67.7549 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -139.0185 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) 42.8355 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) 102.064 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) -76.082 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) -14.8303 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 167.0237 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) -178.1477 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 1.8059 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -0.0757 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) 179.8779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588060 -4.041770 -2.510144 2 6 0 0.361619 -3.251415 -2.962837 3 6 0 -1.383183 -3.876086 -1.233517 4 6 0 -1.059550 -2.630496 -0.382074 5 6 0 -1.514277 -1.336143 -1.017542 6 6 0 -0.825899 -0.214172 -1.024176 7 1 0 -0.846617 -4.921009 -3.076139 8 1 0 0.875486 -3.472321 -3.879279 9 1 0 0.654958 -2.353335 -2.458924 10 1 0 -2.442410 -3.867005 -1.481990 11 1 0 -1.224473 -4.762505 -0.623772 12 1 0 -1.578387 -2.742373 0.567400 13 1 0 0.001466 -2.591828 -0.163177 14 1 0 -2.493416 -1.362246 -1.464939 15 1 0 -1.212546 0.683932 -1.466586 16 1 0 0.153698 -0.145981 -0.586597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315858 0.000000 3 C 1.513092 2.534777 0.000000 4 C 2.596667 3.010914 1.543110 0.000000 5 C 3.225858 3.312315 2.552477 1.511935 0.000000 6 C 4.112807 3.793870 3.709987 2.511078 1.316332 7 H 1.077155 2.064029 2.185183 3.542567 4.187465 8 H 2.083451 1.073650 3.502095 4.084542 4.296948 9 H 2.097267 1.070758 2.823899 2.707335 2.796041 10 H 2.127500 3.230238 1.088018 2.156634 2.735398 11 H 2.117281 3.204732 1.087528 2.151994 3.461069 12 H 3.484316 4.060212 2.136987 1.087754 2.119819 13 H 2.821016 2.898769 2.170761 1.084051 2.145731 14 H 3.450027 3.736828 2.757819 2.199324 1.076828 15 H 4.879678 4.494855 4.569157 3.490703 2.091264 16 H 4.407654 3.915797 4.085853 2.772475 2.093882 6 7 8 9 10 6 C 0.000000 7 H 5.134716 0.000000 8 H 4.654231 2.389429 0.000000 9 H 2.971104 3.037866 1.821584 0.000000 10 H 4.020683 2.489737 4.112323 3.583194 0.000000 11 H 4.583287 2.486363 4.083225 3.564287 1.738341 12 H 3.080771 4.307821 5.131011 3.781245 2.492254 13 H 2.660658 3.824877 3.917729 2.398830 3.055794 14 H 2.071947 4.239423 4.650909 3.447103 2.505336 15 H 1.073225 5.842939 5.239790 3.700986 4.714216 16 H 1.075051 5.477166 4.735744 2.937564 4.624665 11 12 13 14 15 11 H 0.000000 12 H 2.371725 0.000000 13 H 2.535136 1.747095 0.000000 14 H 3.725526 2.621532 3.070976 0.000000 15 H 5.511275 4.001312 3.728713 2.414017 0.000000 16 H 4.817991 3.327624 2.486891 3.042696 1.824762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.786779 0.166188 -0.210050 2 6 0 1.442815 1.381013 0.160586 3 6 0 0.957221 -1.093830 -0.093276 4 6 0 -0.455794 -0.930332 0.504927 5 6 0 -1.412164 -0.198733 -0.409439 6 6 0 -2.286086 0.706134 -0.021876 7 1 0 2.764041 0.009312 -0.635036 8 1 0 2.118981 2.207032 0.045620 9 1 0 0.481347 1.608717 0.573204 10 1 0 0.871895 -1.546852 -1.078808 11 1 0 1.511247 -1.803074 0.517253 12 1 0 -0.851532 -1.928190 0.680655 13 1 0 -0.399919 -0.435216 1.467686 14 1 0 -1.367495 -0.485398 -1.446447 15 1 0 -2.961353 1.172787 -0.713295 16 1 0 -2.363843 1.018247 1.003928 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996495 2.3986170 1.8687246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9238549088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\COMP_MODULE_3\CONFORMERS\Gauche_6_HF_OPTFREQ_kga08.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689160189 A.U. after 1 cycles Convg = 0.1194D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 22 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 313 with in-core refinement. Isotropic polarizability for W= 0.000000 55.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17041 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09935 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65625 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54386 -0.48578 -0.47726 Alpha occ. eigenvalues -- -0.46970 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29062 0.30543 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35552 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39141 0.39764 0.42513 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87421 0.88871 0.92698 Alpha virt. eigenvalues -- 0.96031 0.97487 1.02561 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08893 1.09458 1.11624 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23744 1.29957 1.34393 1.34918 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39577 1.41212 1.43923 Alpha virt. eigenvalues -- 1.45566 1.48263 1.57865 1.63416 1.67192 Alpha virt. eigenvalues -- 1.73039 1.77556 2.02164 2.05148 2.26904 Alpha virt. eigenvalues -- 2.57193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254028 0.547553 0.263882 -0.071138 0.004361 0.000093 2 C 0.547553 5.207951 -0.069281 -0.002015 -0.003295 -0.001602 3 C 0.263882 -0.069281 5.439387 0.254136 -0.084699 0.001827 4 C -0.071138 -0.002015 0.254136 5.445826 0.264612 -0.079110 5 C 0.004361 -0.003295 -0.084699 0.264612 5.271397 0.546555 6 C 0.000093 -0.001602 0.001827 -0.079110 0.546555 5.197731 7 H 0.404302 -0.044999 -0.042542 0.002197 -0.000058 0.000000 8 H -0.052782 0.396975 0.002569 -0.000002 0.000031 0.000015 9 H -0.048631 0.394878 -0.003630 -0.001658 0.001545 0.002507 10 H -0.049251 0.001098 0.382868 -0.043156 -0.002433 0.000102 11 H -0.050223 0.000783 0.388650 -0.040387 0.003671 -0.000045 12 H 0.003430 -0.000061 -0.046791 0.388922 -0.050412 -0.000593 13 H -0.001169 0.001615 -0.039263 0.390949 -0.049047 0.001949 14 H 0.000289 -0.000007 -0.000975 -0.040455 0.398272 -0.039811 15 H 0.000000 0.000009 -0.000067 0.002574 -0.050904 0.396762 16 H -0.000004 -0.000025 0.000025 -0.001588 -0.055827 0.400342 7 8 9 10 11 12 1 C 0.404302 -0.052782 -0.048631 -0.049251 -0.050223 0.003430 2 C -0.044999 0.396975 0.394878 0.001098 0.000783 -0.000061 3 C -0.042542 0.002569 -0.003630 0.382868 0.388650 -0.046791 4 C 0.002197 -0.000002 -0.001658 -0.043156 -0.040387 0.388922 5 C -0.000058 0.000031 0.001545 -0.002433 0.003671 -0.050412 6 C 0.000000 0.000015 0.002507 0.000102 -0.000045 -0.000593 7 H 0.466357 -0.002798 0.002183 -0.000603 -0.000551 -0.000030 8 H -0.002798 0.469737 -0.021073 -0.000053 -0.000055 0.000000 9 H 0.002183 -0.021073 0.450793 0.000062 0.000054 0.000124 10 H -0.000603 -0.000053 0.000062 0.519219 -0.029130 -0.000901 11 H -0.000551 -0.000055 0.000054 -0.029130 0.507676 -0.002447 12 H -0.000030 0.000000 0.000124 -0.000901 -0.002447 0.501123 13 H 0.000004 -0.000025 0.000411 0.003138 -0.001616 -0.023223 14 H -0.000009 0.000000 0.000087 0.002455 -0.000016 0.000517 15 H 0.000000 0.000000 0.000011 0.000000 0.000000 -0.000071 16 H 0.000000 0.000000 0.000276 0.000003 0.000000 0.000127 13 14 15 16 1 C -0.001169 0.000289 0.000000 -0.000004 2 C 0.001615 -0.000007 0.000009 -0.000025 3 C -0.039263 -0.000975 -0.000067 0.000025 4 C 0.390949 -0.040455 0.002574 -0.001588 5 C -0.049047 0.398272 -0.050904 -0.055827 6 C 0.001949 -0.039811 0.396762 0.400342 7 H 0.000004 -0.000009 0.000000 0.000000 8 H -0.000025 0.000000 0.000000 0.000000 9 H 0.000411 0.000087 0.000011 0.000276 10 H 0.003138 0.002455 0.000000 0.000003 11 H -0.001616 -0.000016 0.000000 0.000000 12 H -0.023223 0.000517 -0.000071 0.000127 13 H 0.491488 0.002112 0.000043 0.002022 14 H 0.002112 0.456226 -0.002192 0.002297 15 H 0.000043 -0.002192 0.465349 -0.021717 16 H 0.002022 0.002297 -0.021717 0.472058 Mulliken atomic charges: 1 1 C -0.204742 2 C -0.429578 3 C -0.446095 4 C -0.469707 5 C -0.193768 6 C -0.426720 7 H 0.216549 8 H 0.207462 9 H 0.222060 10 H 0.216581 11 H 0.223636 12 H 0.230286 13 H 0.220612 14 H 0.221211 15 H 0.210201 16 H 0.202011 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011807 2 C -0.000056 3 C -0.005877 4 C -0.018809 5 C 0.027444 6 C -0.014508 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.033222 2 C -0.150396 3 C 0.109596 4 C 0.068950 5 C 0.030038 6 C -0.145876 7 H -0.002230 8 H 0.028173 9 H 0.054262 10 H -0.026955 11 H -0.038456 12 H -0.032923 13 H -0.013153 14 H 0.014862 15 H 0.032500 16 H 0.038386 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030992 2 C -0.067961 3 C 0.044185 4 C 0.022874 5 C 0.044900 6 C -0.074990 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 702.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1282 Y= -0.5198 Z= -0.0287 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0987 YY= -37.8975 ZZ= -38.9852 XY= -1.4893 XZ= -0.7027 YZ= 0.9626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4382 YY= 0.7630 ZZ= -0.3248 XY= -1.4893 XZ= -0.7027 YZ= 0.9626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2920 YYY= 0.1503 ZZZ= -0.6319 XYY= 1.6977 XXY= 5.1656 XXZ= -4.5800 XZZ= -4.2983 YZZ= -1.6713 YYZ= 1.5579 XYZ= -0.5767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.3929 YYYY= -260.9190 ZZZZ= -88.6546 XXXY= -16.2440 XXXZ= -5.1104 YYYX= 5.9783 YYYZ= 0.4098 ZZZX= -0.1238 ZZZY= 3.3097 XXYY= -137.9685 XXZZ= -116.5363 YYZZ= -60.3661 XXYZ= -2.5652 YYXZ= 0.1670 ZZXY= -5.1076 N-N= 2.209238549088D+02 E-N=-9.800768671705D+02 KE= 2.312719169792D+02 Exact polarizability: 58.783 -11.917 64.434 -4.185 6.647 42.238 Approx polarizability: 45.747 -11.667 56.412 -4.625 7.947 39.000 Full mass-weighted force constant matrix: Low frequencies --- -1.5983 -0.9922 -0.0004 0.0006 0.0007 2.2345 Low frequencies --- 87.3984 121.8349 142.3108 Diagonal vibrational polarizability: 2.6992434 1.9788203 2.7242361 Diagonal vibrational hyperpolarizability: -36.9762037 6.4555738 13.2428741 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 87.3983 121.8349 142.3108 Red. masses -- 2.0902 2.2623 2.0693 Frc consts -- 0.0094 0.0198 0.0247 IR Inten -- 0.0170 0.2692 0.1272 Raman Activ -- 9.9477 5.9344 6.5516 Depolar (P) -- 0.7220 0.7495 0.7441 Depolar (U) -- 0.8386 0.8568 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.07 -0.01 0.00 -0.14 0.11 -0.02 0.11 2 6 -0.03 0.01 0.12 0.17 -0.03 0.13 0.13 0.02 0.00 3 6 -0.01 0.02 -0.03 -0.02 0.02 0.02 -0.03 0.06 -0.10 4 6 0.01 -0.04 0.04 0.01 0.10 0.05 0.01 0.07 0.00 5 6 -0.06 -0.15 0.02 0.00 0.02 -0.01 -0.14 -0.10 0.02 6 6 0.16 0.10 -0.08 -0.15 -0.10 -0.06 -0.08 -0.03 -0.01 7 1 -0.15 0.12 -0.27 -0.16 0.01 -0.48 0.20 -0.11 0.35 8 1 -0.06 0.03 0.07 0.16 -0.04 0.01 0.23 -0.04 0.16 9 1 0.05 -0.05 0.32 0.31 -0.05 0.49 0.04 0.11 -0.25 10 1 -0.05 0.01 -0.02 -0.07 -0.07 0.06 -0.11 0.24 -0.18 11 1 0.05 0.04 -0.06 0.00 0.07 0.06 -0.07 -0.11 -0.26 12 1 0.07 -0.05 0.12 0.00 0.12 0.15 0.07 0.07 0.15 13 1 0.02 0.03 0.00 0.03 0.18 0.01 0.08 0.17 -0.06 14 1 -0.29 -0.44 0.10 0.12 0.05 -0.01 -0.31 -0.30 0.07 15 1 0.11 0.02 -0.09 -0.14 -0.17 -0.11 -0.20 -0.18 0.01 16 1 0.38 0.40 -0.15 -0.27 -0.13 -0.06 0.08 0.17 -0.06 4 5 6 A A A Frequencies -- 270.9492 348.2772 460.8454 Red. masses -- 2.3386 2.0305 2.2010 Frc consts -- 0.1012 0.1451 0.2754 IR Inten -- 0.1327 0.2494 0.2515 Raman Activ -- 2.4276 2.3199 4.9737 Depolar (P) -- 0.7071 0.7177 0.3340 Depolar (U) -- 0.8285 0.8356 0.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.07 0.03 0.02 0.12 0.01 -0.04 2 6 0.17 0.10 -0.04 0.08 0.10 -0.03 -0.02 -0.05 -0.01 3 6 0.01 0.04 0.12 -0.10 0.03 -0.06 0.11 0.01 0.01 4 6 -0.11 -0.12 -0.10 -0.04 -0.13 0.11 0.02 -0.09 0.00 5 6 -0.10 -0.06 -0.06 0.08 -0.02 0.10 -0.08 0.05 0.15 6 6 0.01 -0.01 0.07 0.02 -0.01 -0.07 -0.14 0.11 -0.07 7 1 -0.05 -0.05 -0.09 -0.07 -0.06 0.05 0.11 0.06 -0.08 8 1 0.25 0.02 -0.18 0.22 -0.02 -0.06 -0.16 0.07 0.00 9 1 0.24 0.23 0.06 0.11 0.26 -0.06 -0.04 -0.23 0.03 10 1 0.21 -0.13 0.18 -0.25 0.25 -0.15 0.15 -0.04 0.03 11 1 -0.02 0.19 0.32 0.01 -0.10 -0.32 0.09 0.03 0.06 12 1 -0.03 -0.19 -0.31 -0.02 -0.17 -0.05 0.07 -0.18 -0.35 13 1 -0.30 -0.26 -0.01 -0.03 -0.26 0.17 -0.03 -0.41 0.17 14 1 -0.21 -0.03 -0.07 0.33 0.12 0.07 -0.11 -0.02 0.16 15 1 -0.03 0.09 0.18 0.27 0.08 -0.26 -0.05 -0.08 -0.29 16 1 0.15 -0.06 0.10 -0.28 -0.09 -0.07 -0.32 0.36 -0.16 7 8 9 A A A Frequencies -- 612.0788 619.2197 685.2531 Red. masses -- 1.4230 1.6358 1.5205 Frc consts -- 0.3141 0.3696 0.4207 IR Inten -- 10.6146 5.2233 10.7675 Raman Activ -- 12.1623 0.1707 15.0928 Depolar (P) -- 0.7141 0.6622 0.6792 Depolar (U) -- 0.8332 0.7968 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.06 -0.09 -0.03 0.13 0.00 0.01 0.06 2 6 0.02 0.04 0.03 0.00 0.06 -0.02 0.00 0.04 0.00 3 6 0.01 -0.08 -0.04 0.03 -0.10 0.00 0.08 -0.10 -0.03 4 6 0.06 -0.02 -0.03 0.07 0.00 -0.05 0.02 -0.04 -0.01 5 6 0.01 0.03 0.04 0.05 0.07 0.01 -0.12 -0.05 0.00 6 6 -0.03 0.02 -0.01 -0.04 0.00 0.00 -0.03 0.06 0.00 7 1 0.02 -0.02 0.29 -0.20 0.06 -0.15 -0.04 0.10 -0.07 8 1 0.33 -0.16 0.43 0.02 -0.02 -0.49 -0.02 0.03 -0.22 9 1 -0.06 0.28 -0.29 0.17 0.25 0.28 0.07 0.10 0.13 10 1 0.18 -0.38 0.09 0.05 0.12 -0.10 0.18 -0.05 -0.06 11 1 0.09 0.22 0.24 0.01 -0.23 -0.13 0.06 -0.08 0.00 12 1 -0.02 0.03 0.05 -0.09 0.05 -0.10 0.06 0.03 0.41 13 1 0.20 0.02 -0.06 0.13 -0.06 -0.02 0.22 0.28 -0.18 14 1 -0.04 -0.01 0.05 -0.18 -0.13 0.05 0.07 0.24 -0.08 15 1 -0.05 -0.11 -0.07 -0.29 -0.33 0.02 0.31 0.44 -0.09 16 1 -0.06 0.13 -0.04 0.12 0.26 -0.07 -0.27 -0.19 0.06 10 11 12 A A A Frequencies -- 856.5643 921.6782 1047.2926 Red. masses -- 2.6871 2.1851 1.7583 Frc consts -- 1.1616 1.0936 1.1363 IR Inten -- 4.0034 0.2020 2.7808 Raman Activ -- 15.8792 4.3037 1.8174 Depolar (P) -- 0.2095 0.6815 0.6954 Depolar (U) -- 0.3464 0.8106 0.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.11 -0.08 -0.11 -0.05 -0.03 0.01 0.02 -0.03 2 6 0.02 0.11 0.01 -0.02 -0.07 -0.01 -0.03 0.03 0.00 3 6 0.04 -0.21 0.00 0.13 0.07 0.07 0.06 -0.13 0.01 4 6 -0.12 -0.10 0.14 0.11 -0.03 0.12 -0.02 0.19 -0.02 5 6 0.02 0.08 -0.10 -0.08 0.03 -0.13 -0.03 -0.06 0.04 6 6 -0.03 0.02 -0.01 -0.07 0.06 -0.03 0.01 -0.05 0.01 7 1 0.17 0.18 0.01 -0.06 -0.03 0.07 0.07 0.25 0.03 8 1 -0.08 0.23 0.27 0.25 -0.27 0.10 0.16 -0.10 0.08 9 1 -0.07 -0.08 -0.09 0.01 0.17 -0.09 0.03 0.23 0.05 10 1 -0.17 -0.06 -0.05 -0.17 0.29 -0.01 -0.21 -0.06 0.00 11 1 0.18 -0.27 -0.20 0.35 -0.07 -0.29 -0.08 -0.28 -0.06 12 1 -0.37 0.02 0.24 0.22 -0.11 -0.09 -0.03 0.09 -0.51 13 1 -0.08 0.05 0.06 -0.13 -0.13 0.18 -0.27 -0.22 0.20 14 1 -0.05 -0.08 -0.05 -0.02 0.00 -0.12 0.04 -0.14 0.07 15 1 -0.34 -0.11 0.21 -0.19 0.27 0.23 0.31 0.26 -0.08 16 1 0.24 0.02 0.01 0.17 -0.15 0.05 -0.01 -0.09 0.02 13 14 15 A A A Frequencies -- 1071.8910 1088.1369 1107.2341 Red. masses -- 1.4127 2.3239 1.2685 Frc consts -- 0.9563 1.6212 0.9163 IR Inten -- 0.9520 3.5665 78.8971 Raman Activ -- 1.5834 6.4519 2.5008 Depolar (P) -- 0.4015 0.7313 0.7456 Depolar (U) -- 0.5729 0.8448 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.03 -0.03 0.00 0.01 -0.01 2 6 0.02 0.02 0.03 0.04 0.09 -0.03 0.02 0.01 0.05 3 6 -0.08 -0.02 -0.09 -0.15 -0.07 0.15 -0.01 -0.02 0.03 4 6 0.07 0.02 0.07 0.21 -0.03 -0.08 0.03 0.01 -0.02 5 6 -0.02 0.01 -0.02 -0.03 -0.01 -0.03 -0.02 -0.02 0.00 6 6 -0.04 0.02 -0.07 -0.05 -0.01 0.02 0.09 0.10 -0.02 7 1 0.02 -0.01 0.02 -0.04 -0.21 -0.04 -0.05 0.01 -0.13 8 1 -0.15 0.12 -0.25 -0.15 0.29 0.38 -0.06 0.05 -0.09 9 1 -0.01 -0.03 0.00 -0.05 -0.27 0.00 -0.12 0.04 -0.28 10 1 0.06 -0.33 0.05 -0.39 0.10 0.09 -0.10 0.02 0.02 11 1 -0.16 0.19 0.23 -0.16 -0.27 -0.07 -0.04 -0.08 -0.02 12 1 0.10 -0.04 -0.17 0.22 -0.03 -0.07 0.05 -0.01 -0.07 13 1 0.25 -0.27 0.20 0.16 -0.07 -0.06 0.00 -0.02 0.00 14 1 0.19 -0.20 0.05 -0.09 0.16 -0.09 -0.22 -0.20 0.04 15 1 -0.17 0.31 0.26 0.16 0.17 -0.07 -0.24 -0.28 0.05 16 1 0.28 -0.26 0.05 0.03 0.19 -0.04 -0.53 -0.54 0.13 16 17 18 A A A Frequencies -- 1114.4692 1162.6089 1167.7457 Red. masses -- 1.2520 1.2149 1.1737 Frc consts -- 0.9162 0.9675 0.9430 IR Inten -- 73.7565 1.7790 1.9165 Raman Activ -- 2.5642 4.9916 3.3351 Depolar (P) -- 0.7012 0.6825 0.7405 Depolar (U) -- 0.8243 0.8113 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.01 0.03 -0.04 0.02 -0.09 2 6 0.05 -0.02 0.12 0.01 0.00 -0.03 0.03 -0.01 0.05 3 6 0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 0.00 0.07 0.08 -0.01 0.02 0.03 -0.02 6 6 -0.03 -0.04 0.02 -0.05 -0.05 0.00 -0.01 -0.02 0.02 7 1 -0.11 0.04 -0.25 -0.12 -0.06 -0.21 0.26 -0.14 0.67 8 1 -0.14 0.07 -0.38 0.02 0.02 0.19 -0.20 0.10 -0.45 9 1 -0.27 0.12 -0.70 -0.03 -0.09 -0.06 0.07 -0.05 0.18 10 1 -0.03 0.04 0.00 0.14 0.09 -0.04 -0.11 -0.02 0.03 11 1 0.04 -0.03 -0.04 0.04 0.03 -0.01 0.11 0.03 -0.05 12 1 -0.02 0.01 -0.01 -0.15 0.04 0.03 -0.01 0.00 0.00 13 1 -0.05 0.02 -0.01 0.12 0.02 -0.03 -0.05 0.03 -0.02 14 1 0.03 0.09 -0.03 -0.45 -0.55 0.14 -0.24 -0.13 0.01 15 1 0.15 0.10 -0.07 0.30 0.38 -0.05 0.15 0.06 -0.08 16 1 0.16 0.25 -0.06 -0.08 -0.16 0.04 -0.12 0.00 0.00 19 20 21 A A A Frequencies -- 1222.9325 1258.9716 1374.1201 Red. masses -- 1.4718 1.6955 1.2670 Frc consts -- 1.2969 1.5834 1.4095 IR Inten -- 2.7783 4.1011 0.0860 Raman Activ -- 1.3143 1.0865 10.6655 Depolar (P) -- 0.5484 0.3308 0.6951 Depolar (U) -- 0.7083 0.4971 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.00 0.04 0.03 -0.09 0.02 0.02 -0.04 2 6 -0.08 -0.04 0.01 -0.04 -0.04 0.03 -0.02 -0.02 0.01 3 6 -0.07 0.02 -0.01 -0.02 0.02 0.11 -0.03 0.01 0.03 4 6 0.04 -0.06 0.03 -0.02 -0.05 -0.11 0.01 0.02 0.06 5 6 0.02 0.04 -0.07 0.03 0.00 0.11 -0.06 -0.01 -0.08 6 6 -0.01 -0.01 0.04 -0.04 0.02 -0.07 0.04 -0.02 0.04 7 1 0.13 0.40 -0.10 0.16 0.16 0.14 0.04 0.00 0.03 8 1 0.24 -0.31 -0.14 0.14 -0.20 -0.10 0.06 -0.09 -0.03 9 1 0.05 0.41 0.06 0.01 0.24 -0.01 0.00 0.06 0.00 10 1 -0.29 -0.22 0.12 0.05 0.30 -0.03 0.36 0.25 -0.11 11 1 -0.19 0.03 0.10 -0.26 -0.25 -0.01 -0.12 -0.05 0.04 12 1 0.22 -0.12 0.09 -0.09 0.02 0.14 -0.40 0.15 -0.12 13 1 -0.05 0.04 -0.01 0.28 0.07 -0.19 0.57 -0.30 0.19 14 1 -0.30 0.01 -0.08 0.27 -0.18 0.17 -0.03 0.09 -0.11 15 1 0.12 -0.04 -0.11 -0.19 0.21 0.21 0.13 -0.15 -0.14 16 1 -0.13 0.13 -0.02 0.26 -0.20 0.03 -0.11 0.07 -0.01 22 23 24 A A A Frequencies -- 1404.6567 1467.3802 1479.0866 Red. masses -- 1.1779 1.2639 1.2541 Frc consts -- 1.3693 1.6034 1.6165 IR Inten -- 1.7254 0.1615 2.7942 Raman Activ -- 8.1104 22.4355 17.2811 Depolar (P) -- 0.4986 0.4654 0.5316 Depolar (U) -- 0.6654 0.6352 0.6942 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.08 0.01 0.04 2 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.05 3 6 -0.05 0.01 0.02 -0.02 -0.01 0.00 0.00 0.01 0.02 4 6 0.05 -0.01 -0.04 0.01 -0.01 -0.02 -0.03 0.00 -0.02 5 6 -0.02 -0.03 0.03 0.01 -0.02 -0.09 -0.01 0.00 -0.01 6 6 0.00 0.00 -0.02 -0.03 0.05 0.10 0.00 0.00 0.01 7 1 0.00 -0.05 -0.07 0.00 -0.06 -0.01 0.07 0.80 0.11 8 1 0.05 -0.09 -0.06 0.01 -0.01 -0.01 0.01 0.01 0.00 9 1 0.01 0.07 0.04 0.00 0.04 0.01 0.00 -0.41 -0.07 10 1 -0.29 -0.14 0.11 0.05 -0.01 -0.01 -0.24 -0.04 0.07 11 1 0.56 0.32 -0.17 0.07 0.02 -0.05 0.06 0.05 0.00 12 1 -0.57 0.22 -0.09 0.03 -0.02 -0.01 -0.01 0.00 0.01 13 1 0.01 0.02 -0.06 -0.08 0.05 -0.05 0.25 -0.06 -0.01 14 1 0.04 0.04 0.02 0.64 -0.58 0.09 0.08 -0.07 0.01 15 1 0.00 0.05 0.02 -0.01 0.01 0.02 0.02 -0.03 -0.02 16 1 0.03 -0.07 0.01 -0.33 0.31 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1493.9861 1528.3360 1614.3341 Red. masses -- 1.2901 1.3883 1.2013 Frc consts -- 1.6966 1.9106 1.8445 IR Inten -- 1.5963 1.7773 0.9783 Raman Activ -- 9.1024 4.7221 8.6481 Depolar (P) -- 0.4540 0.5872 0.6316 Depolar (U) -- 0.6245 0.7400 0.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 -0.03 -0.03 0.00 0.00 -0.07 -0.01 2 6 0.02 -0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 3 6 -0.07 -0.02 -0.02 0.13 0.09 -0.04 -0.02 0.03 0.01 4 6 0.12 -0.03 0.04 0.04 -0.06 0.01 0.03 -0.02 0.01 5 6 0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.07 0.07 0.00 6 6 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 7 1 0.05 0.29 0.06 -0.05 -0.11 0.01 0.05 0.18 0.01 8 1 0.05 -0.06 -0.02 -0.05 0.07 0.03 -0.27 0.26 0.15 9 1 0.00 -0.15 -0.03 0.00 0.00 0.00 0.09 0.33 0.02 10 1 0.45 0.17 -0.15 -0.41 -0.22 0.15 0.15 -0.10 0.04 11 1 -0.17 0.00 0.09 -0.56 -0.26 0.16 0.01 -0.08 -0.13 12 1 -0.32 0.13 -0.02 -0.51 0.16 -0.01 -0.04 0.00 -0.01 13 1 -0.63 0.15 -0.01 -0.02 0.06 -0.04 -0.12 0.09 -0.04 14 1 -0.06 0.06 -0.01 0.05 -0.02 -0.01 0.16 -0.14 0.07 15 1 -0.05 0.10 0.08 -0.01 0.03 0.03 0.22 -0.30 -0.40 16 1 -0.06 0.02 -0.01 -0.06 0.05 -0.01 0.35 -0.30 0.13 28 29 30 A A A Frequencies -- 1615.7507 1645.6234 1651.5091 Red. masses -- 1.1773 1.0872 1.0810 Frc consts -- 1.8108 1.7347 1.7372 IR Inten -- 2.6593 4.8212 15.8691 Raman Activ -- 18.8854 18.4564 12.4323 Depolar (P) -- 0.5467 0.6458 0.7450 Depolar (U) -- 0.7069 0.7848 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 2 6 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 3 6 0.01 -0.02 -0.01 0.02 -0.06 -0.02 0.02 -0.02 -0.01 4 6 0.02 0.00 -0.02 0.00 -0.02 0.03 0.01 0.02 -0.06 5 6 -0.05 0.05 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 6 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.07 -0.22 -0.01 0.00 -0.03 0.00 0.02 0.06 0.00 8 1 0.35 -0.34 -0.20 -0.04 0.02 0.02 -0.15 0.14 0.08 9 1 -0.12 -0.43 -0.03 0.02 0.06 0.01 0.06 0.21 0.00 10 1 -0.08 -0.01 -0.01 -0.31 0.49 -0.22 -0.17 0.24 -0.10 11 1 -0.08 -0.02 0.06 -0.04 0.36 0.49 0.01 0.20 0.23 12 1 0.03 0.03 0.23 0.01 -0.08 -0.30 -0.04 0.13 0.57 13 1 -0.15 -0.14 0.07 0.06 0.29 -0.14 -0.18 -0.51 0.25 14 1 0.12 -0.12 0.05 0.06 -0.03 0.01 0.00 -0.02 0.00 15 1 0.17 -0.22 -0.30 0.05 -0.07 -0.09 -0.01 0.02 0.03 16 1 0.26 -0.22 0.09 0.08 -0.06 0.03 -0.04 0.02 -0.01 31 32 33 A A A Frequencies -- 1853.0854 1862.0725 3175.4487 Red. masses -- 4.0314 3.9075 1.0613 Frc consts -- 8.1563 7.9826 6.3050 IR Inten -- 7.3312 8.1348 18.2450 Raman Activ -- 17.7268 14.2630 51.4397 Depolar (P) -- 0.1584 0.0860 0.4134 Depolar (U) -- 0.2735 0.1584 0.5850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 -0.05 0.36 0.09 0.00 0.00 0.00 2 6 -0.01 0.03 0.01 0.08 -0.32 -0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.02 -0.05 -0.02 4 6 0.04 -0.04 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 5 6 -0.27 0.27 0.06 -0.02 0.02 0.00 0.00 0.00 0.00 6 6 0.24 -0.24 -0.09 0.02 -0.02 -0.01 0.00 0.00 0.00 7 1 0.02 0.02 -0.01 -0.24 -0.32 0.03 0.05 -0.01 -0.02 8 1 0.04 -0.01 -0.02 -0.42 0.07 0.18 0.00 0.00 0.00 9 1 -0.03 -0.04 -0.01 0.32 0.42 -0.06 0.00 0.00 0.00 10 1 -0.02 0.03 -0.01 -0.06 -0.17 0.06 0.06 0.24 0.57 11 1 0.01 0.02 0.02 -0.11 -0.16 -0.05 -0.29 0.37 -0.35 12 1 0.07 -0.03 0.05 0.06 -0.02 -0.01 -0.18 -0.46 0.07 13 1 -0.12 0.09 -0.05 -0.01 0.00 0.00 0.01 0.05 0.08 14 1 0.25 -0.18 0.26 0.02 -0.01 0.02 0.00 0.00 0.00 15 1 -0.01 0.12 0.47 0.00 0.01 0.03 0.00 0.00 0.00 16 1 -0.34 0.24 -0.34 -0.03 0.02 -0.03 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3188.2450 3202.5444 3242.5515 Red. masses -- 1.0677 1.0966 1.0939 Frc consts -- 6.3946 6.6265 6.7766 IR Inten -- 27.6539 35.1079 18.6730 Raman Activ -- 145.8253 140.9695 35.2782 Depolar (P) -- 0.1286 0.5169 0.6364 Depolar (U) -- 0.2280 0.6815 0.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.04 -0.04 0.03 -0.07 0.00 0.00 -0.02 4 6 -0.02 -0.04 0.03 0.01 0.03 0.00 -0.01 -0.06 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 10 1 0.05 0.24 0.54 0.03 0.20 0.41 0.01 0.07 0.15 11 1 -0.02 0.02 -0.03 0.41 -0.53 0.45 0.04 -0.05 0.03 12 1 0.26 0.67 -0.11 -0.13 -0.33 0.06 0.10 0.26 -0.06 13 1 -0.03 -0.17 -0.29 0.00 -0.01 -0.03 0.05 0.43 0.82 14 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.12 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 37 38 39 A A A Frequencies -- 3299.4902 3303.3859 3314.3630 Red. masses -- 1.0821 1.0656 1.0886 Frc consts -- 6.9406 6.8509 7.0458 IR Inten -- 22.3770 17.7399 4.3215 Raman Activ -- 72.5076 23.4529 116.9901 Depolar (P) -- 0.4966 0.3549 0.1831 Depolar (U) -- 0.6636 0.5239 0.3095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.05 0.01 -0.02 -0.06 6 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.02 0.03 0.04 7 1 0.84 -0.14 -0.37 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.21 -0.25 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.10 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 11 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.01 13 1 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.00 0.02 0.05 14 1 0.00 0.00 0.01 0.03 -0.17 -0.61 -0.03 0.20 0.71 15 1 0.00 0.00 0.00 0.33 -0.23 0.35 0.17 -0.12 0.18 16 1 0.00 0.00 -0.01 0.03 -0.15 -0.52 0.04 -0.18 -0.58 40 41 42 A A A Frequencies -- 3333.1411 3384.1077 3412.9312 Red. masses -- 1.0736 1.1133 1.1103 Frc consts -- 7.0272 7.5121 7.6197 IR Inten -- 14.1891 21.9224 15.0764 Raman Activ -- 135.5084 69.0551 33.5030 Depolar (P) -- 0.1471 0.5566 0.7426 Depolar (U) -- 0.2565 0.7151 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 -0.01 0.00 0.00 0.00 -0.09 -0.01 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 -0.02 0.09 0.00 0.00 0.00 7 1 0.29 -0.05 -0.13 0.00 0.00 0.00 0.08 -0.02 -0.04 8 1 0.50 0.61 -0.09 0.01 0.01 0.00 0.31 0.39 -0.05 9 1 -0.46 0.10 0.20 0.00 0.00 0.00 0.77 -0.19 -0.33 10 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 14 1 0.00 0.00 0.00 0.01 -0.05 -0.17 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.51 0.35 -0.51 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.05 -0.17 -0.54 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 316.64074 752.40909 965.76095 X 0.99985 -0.01614 -0.00554 Y 0.01621 0.99980 0.01162 Z 0.00535 -0.01170 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27354 0.11512 0.08968 Rotational constants (GHZ): 5.69965 2.39862 1.86872 Zero-point vibrational energy 402028.1 (Joules/Mol) 96.08701 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.75 175.29 204.75 389.83 501.09 (Kelvin) 663.05 880.64 890.92 985.93 1232.40 1326.09 1506.82 1542.21 1565.58 1593.06 1603.47 1672.73 1680.12 1759.53 1811.38 1977.05 2020.99 2111.23 2128.07 2149.51 2198.93 2322.66 2324.70 2367.68 2376.15 2666.17 2679.10 4568.76 4587.17 4607.74 4665.30 4747.22 4752.83 4768.62 4795.64 4868.97 4910.44 Zero-point correction= 0.153124 (Hartree/Particle) Thermal correction to Energy= 0.159926 Thermal correction to Enthalpy= 0.160870 Thermal correction to Gibbs Free Energy= 0.122274 Sum of electronic and zero-point Energies= -231.536036 Sum of electronic and thermal Energies= -231.529234 Sum of electronic and thermal Enthalpies= -231.528290 Sum of electronic and thermal Free Energies= -231.566886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.355 23.333 81.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.934 Vibrational 98.578 17.371 15.170 Vibration 1 0.601 1.958 3.717 Vibration 2 0.609 1.931 3.071 Vibration 3 0.616 1.911 2.773 Vibration 4 0.675 1.727 1.590 Vibration 5 0.726 1.579 1.174 Vibration 6 0.819 1.337 0.764 Vibration 7 0.971 1.006 0.429 Vibration 8 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.572793D-56 -56.242002 -129.501996 Total V=0 0.154947D+15 14.190184 32.674107 Vib (Bot) 0.114132D-68 -68.942591 -158.746183 Vib (Bot) 1 0.235356D+01 0.371725 0.855928 Vib (Bot) 2 0.167661D+01 0.224433 0.516776 Vib (Bot) 3 0.142792D+01 0.154703 0.356217 Vib (Bot) 4 0.712930D+00 -0.146953 -0.338371 Vib (Bot) 5 0.530340D+00 -0.275445 -0.634236 Vib (Bot) 6 0.368820D+00 -0.433185 -0.997446 Vib (Bot) 7 0.240920D+00 -0.618128 -1.423291 Vib (Bot) 8 0.236364D+00 -0.626419 -1.442383 Vib (V=0) 0.308742D+02 1.489595 3.429920 Vib (V=0) 1 0.290608D+01 0.463308 1.066806 Vib (V=0) 2 0.224958D+01 0.352102 0.810744 Vib (V=0) 3 0.201293D+01 0.303828 0.699590 Vib (V=0) 4 0.137079D+01 0.136970 0.315385 Vib (V=0) 5 0.122888D+01 0.089508 0.206100 Vib (V=0) 6 0.112131D+01 0.049726 0.114499 Vib (V=0) 7 0.105502D+01 0.023259 0.053556 Vib (V=0) 8 0.105305D+01 0.022450 0.051694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.171708D+06 5.234792 12.053553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040490 0.000004941 -0.000007607 2 6 -0.000007734 -0.000024786 0.000015306 3 6 -0.000028689 -0.000012947 0.000008653 4 6 0.000000712 -0.000006407 0.000027279 5 6 0.000014513 0.000022545 -0.000005397 6 6 -0.000012176 -0.000007108 0.000007871 7 1 -0.000008168 0.000003986 -0.000004410 8 1 -0.000001163 0.000006949 -0.000003308 9 1 -0.000003344 0.000001939 -0.000015330 10 1 0.000005276 0.000005129 -0.000001747 11 1 0.000004837 0.000003475 -0.000008777 12 1 0.000000112 0.000003740 -0.000004725 13 1 -0.000006049 0.000001445 -0.000005297 14 1 0.000000126 -0.000005040 0.000003600 15 1 0.000002855 -0.000000983 -0.000003348 16 1 -0.000001597 0.000003122 -0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040490 RMS 0.000011415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024867 RMS 0.000008125 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00184 0.00219 0.00656 0.02407 0.02563 Eigenvalues --- 0.03547 0.03715 0.04607 0.05056 0.05202 Eigenvalues --- 0.05284 0.05309 0.05484 0.09174 0.09994 Eigenvalues --- 0.12729 0.12770 0.13251 0.13820 0.14065 Eigenvalues --- 0.14800 0.15954 0.16408 0.19433 0.20579 Eigenvalues --- 0.24581 0.27063 0.30357 0.32926 0.35715 Eigenvalues --- 0.36064 0.36747 0.37574 0.38056 0.38763 Eigenvalues --- 0.38933 0.39422 0.39778 0.39971 0.42161 Eigenvalues --- 0.73949 0.742011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 75.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028960 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48661 -0.00002 0.00000 -0.00003 -0.00003 2.48658 R2 2.85933 0.00002 0.00000 0.00007 0.00007 2.85940 R3 2.03553 0.00000 0.00000 0.00001 0.00001 2.03553 R4 2.02890 0.00000 0.00000 0.00001 0.00001 2.02891 R5 2.02344 -0.00001 0.00000 -0.00001 -0.00001 2.02343 R6 2.91606 0.00002 0.00000 0.00005 0.00005 2.91611 R7 2.05606 0.00000 0.00000 -0.00002 -0.00002 2.05604 R8 2.05513 -0.00001 0.00000 -0.00003 -0.00003 2.05510 R9 2.85714 0.00001 0.00000 0.00004 0.00004 2.85718 R10 2.05556 0.00000 0.00000 -0.00002 -0.00002 2.05554 R11 2.04856 -0.00001 0.00000 -0.00002 -0.00002 2.04854 R12 2.48751 -0.00001 0.00000 -0.00002 -0.00002 2.48749 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R15 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 A1 2.21900 0.00002 0.00000 0.00010 0.00010 2.21909 A2 2.07458 -0.00001 0.00000 -0.00002 -0.00002 2.07457 A3 1.98950 -0.00001 0.00000 -0.00008 -0.00008 1.98942 A4 2.11239 0.00000 0.00000 0.00001 0.00001 2.11239 A5 2.14074 0.00001 0.00000 0.00005 0.00005 2.14080 A6 2.02991 -0.00001 0.00000 -0.00006 -0.00006 2.02985 A7 2.03054 0.00002 0.00000 0.00003 0.00003 2.03057 A8 1.89634 -0.00001 0.00000 -0.00003 -0.00003 1.89630 A9 1.88295 -0.00001 0.00000 -0.00007 -0.00007 1.88288 A10 1.90017 -0.00001 0.00000 0.00000 0.00000 1.90016 A11 1.89437 0.00000 0.00000 0.00002 0.00002 1.89439 A12 1.85138 0.00001 0.00000 0.00006 0.00006 1.85145 A13 1.97800 0.00000 0.00000 -0.00004 -0.00004 1.97797 A14 1.87399 0.00000 0.00000 0.00003 0.00003 1.87402 A15 1.92355 0.00000 0.00000 -0.00001 -0.00001 1.92353 A16 1.88753 0.00000 0.00000 -0.00002 -0.00002 1.88751 A17 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92697 A18 1.86948 0.00000 0.00000 0.00006 0.00006 1.86954 A19 2.18282 0.00002 0.00000 0.00007 0.00007 2.18289 A20 2.01235 -0.00001 0.00000 -0.00008 -0.00008 2.01227 A21 2.08757 0.00000 0.00000 0.00000 0.00000 2.08758 A22 2.12579 0.00000 0.00000 -0.00001 -0.00001 2.12578 A23 2.12767 0.00000 0.00000 0.00003 0.00003 2.12770 A24 2.02972 0.00000 0.00000 -0.00002 -0.00002 2.02970 D1 3.12432 0.00001 0.00000 0.00022 0.00022 3.12454 D2 -0.03608 -0.00001 0.00000 -0.00002 -0.00002 -0.03611 D3 -0.00092 0.00000 0.00000 -0.00005 -0.00005 -0.00097 D4 3.12186 -0.00001 0.00000 -0.00029 -0.00029 3.12157 D5 0.01910 0.00000 0.00000 -0.00067 -0.00067 0.01843 D6 2.16995 0.00000 0.00000 -0.00068 -0.00068 2.16927 D7 -2.11335 -0.00001 0.00000 -0.00066 -0.00066 -2.11401 D8 -3.13816 0.00000 0.00000 -0.00042 -0.00042 -3.13858 D9 -0.98732 0.00000 0.00000 -0.00042 -0.00042 -0.98774 D10 1.01257 0.00000 0.00000 -0.00041 -0.00041 1.01216 D11 1.22546 0.00000 0.00000 0.00024 0.00024 1.22570 D12 -2.97445 0.00000 0.00000 0.00020 0.00020 -2.97424 D13 -0.94390 0.00000 0.00000 0.00028 0.00028 -0.94362 D14 -0.92339 0.00000 0.00000 0.00026 0.00026 -0.92313 D15 1.15989 0.00000 0.00000 0.00023 0.00023 1.16011 D16 -3.09275 0.00000 0.00000 0.00031 0.00031 -3.09245 D17 -2.93128 0.00000 0.00000 0.00018 0.00018 -2.93110 D18 -0.84800 0.00000 0.00000 0.00015 0.00015 -0.84785 D19 1.18255 0.00000 0.00000 0.00023 0.00023 1.18278 D20 -2.42633 0.00000 0.00000 -0.00018 -0.00018 -2.42651 D21 0.74762 0.00000 0.00000 -0.00014 -0.00014 0.74749 D22 1.78135 0.00000 0.00000 -0.00017 -0.00017 1.78118 D23 -1.32788 0.00000 0.00000 -0.00013 -0.00013 -1.32801 D24 -0.25884 0.00000 0.00000 -0.00023 -0.00023 -0.25907 D25 2.91511 0.00000 0.00000 -0.00019 -0.00019 2.91493 D26 -3.10926 0.00000 0.00000 -0.00006 -0.00006 -3.10932 D27 0.03152 0.00000 0.00000 0.00003 0.00003 0.03155 D28 -0.00132 0.00000 0.00000 -0.00010 -0.00010 -0.00142 D29 3.13946 0.00000 0.00000 -0.00001 -0.00001 3.13945 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.404567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3159 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0737 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0708 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5431 -DE/DX = 0.0 ! ! R7 R(3,10) 1.088 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5119 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0878 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0841 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.1392 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8649 -DE/DX = 0.0 ! ! A3 A(3,1,7) 113.9901 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.0308 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.6556 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3055 -DE/DX = 0.0 ! ! A7 A(1,3,4) 116.3413 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.6521 -DE/DX = 0.0 ! ! A9 A(1,3,11) 107.8851 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.8717 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.5394 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.0764 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.3311 -DE/DX = 0.0 ! ! A14 A(3,4,12) 107.3718 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.2111 -DE/DX = 0.0 ! ! A16 A(5,4,12) 108.1475 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.4078 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.1131 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0662 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.2993 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.609 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7991 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.9064 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2945 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.0105 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -2.0674 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) -0.0528 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 178.8693 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 1.0946 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 124.3289 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -121.0862 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -179.8033 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -56.569 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 58.0158 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 70.2136 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -170.4232 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -54.0815 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -52.9066 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 66.4565 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.2018 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -167.9499 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -48.5868 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 67.7549 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -139.0185 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 42.8355 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 102.064 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -76.082 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -14.8303 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 167.0237 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -178.1477 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.8059 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0757 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Gauche_6_HF_OPTFREQ_kg a08||0,1|C,-0.5880599236,-4.0417704992,-2.5101439949|C,0.3616193264,-3 .251415109,-2.9628370538|C,-1.3831829306,-3.8760860124,-1.2335173797|C ,-1.0595502568,-2.6304960857,-0.382073856|C,-1.5142774547,-1.336143078 4,-1.0175421043|C,-0.8258986101,-0.2141716746,-1.0241760365|H,-0.84661 66459,-4.9210094678,-3.076139058|H,0.8754858581,-3.4723212831,-3.87927 92711|H,0.6549575145,-2.3533354347,-2.4589244415|H,-2.4424100154,-3.86 70048944,-1.4819903437|H,-1.2244725852,-4.7625051427,-0.623771915|H,-1 .5783873649,-2.7423727036,0.5673996144|H,0.0014659136,-2.5918275689,-0 .1631766793|H,-2.4934162563,-1.3622462682,-1.4649391634|H,-1.212545523 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