Entering Link 1 = C:\G09W\l1.exe PID= 21100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\app_120.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- hexadiene app 120 ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.0477 0.63934 0.001 C 1.60529 -0.76851 0.00018 H 1.4249 1.19002 -0.90105 H 1.42129 1.16928 0.91687 H 1.22812 -1.31917 0.90221 H 1.22805 -1.31809 -0.90249 C -0.4923 0.63934 0.001 C -1.20892 1.19657 0.96744 H -0.94889 0.1404 -0.86431 H -2.30719 1.19655 0.96745 H -0.75233 1.69551 1.83275 C 3.14529 -0.76848 0.00011 C 3.86197 -1.3268 0.96588 H 3.60184 -0.26854 -0.86464 H 4.96023 -1.32676 0.96584 H 3.40542 -1.82674 1.83063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 120.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -59.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -118.6303 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 61.371 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 179.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 120.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -59.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -1.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 178.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -118.6333 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 61.3679 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047702 0.639344 0.000999 2 6 0 1.605293 -0.768507 0.000178 3 1 0 1.424896 1.190023 -0.901046 4 1 0 1.421295 1.169279 0.916868 5 1 0 1.228118 -1.319171 0.902205 6 1 0 1.228054 -1.318091 -0.902487 7 6 0 -0.492298 0.639344 0.000999 8 6 0 -1.208922 1.196567 0.967439 9 1 0 -0.948893 0.140404 -0.864311 10 1 0 -2.307189 1.196551 0.967449 11 1 0 -0.752327 1.695510 1.832748 12 6 0 3.145293 -0.768478 0.000112 13 6 0 3.861968 -1.326799 0.965879 14 1 0 3.601841 -0.268535 -0.864644 15 1 0 4.960235 -1.326762 0.965841 16 1 0 3.405420 -1.826745 1.830633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 3.566078 3.229284 2.630844 3.503192 9 H 2.232508 2.845580 2.595750 3.138307 3.160746 10 H 3.535505 4.483812 4.173700 3.728926 4.339528 11 H 2.776850 3.871442 3.531211 2.416690 3.725101 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 3.566063 2.517311 3.969776 3.491374 2.634631 14 H 2.845560 2.232508 2.620650 3.161626 3.140088 15 H 4.483794 3.535505 4.724203 4.330902 3.732668 16 H 3.871433 2.776850 4.526084 3.707814 2.420797 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 3.969758 1.325916 0.000000 9 H 2.620642 1.098263 2.130353 0.000000 10 H 4.724195 2.130336 1.098267 2.513117 0.000000 11 H 4.526059 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.874045 4.282015 5.875937 13 C 3.229300 4.874048 5.664036 5.352258 6.665267 14 H 2.595740 4.282004 5.352242 4.569071 6.357646 15 H 4.173716 5.875935 6.665260 6.357659 7.693020 16 H 3.531233 4.961992 5.583697 5.485658 6.520683 11 12 13 14 15 11 H 0.000000 12 C 4.961979 0.000000 13 C 5.583685 1.325916 0.000000 14 H 5.485634 1.098263 2.130353 0.000000 15 H 6.520661 2.130336 1.098267 2.513117 0.000000 16 H 5.449142 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.556698 -0.336017 -0.513864 2 6 0 0.556488 -0.336584 0.512667 3 1 0 -0.455513 -1.237993 -1.173719 4 1 0 -0.450276 0.579921 -1.153356 5 1 0 0.455314 0.565375 1.172501 6 1 0 0.455302 -1.239318 1.171446 7 6 0 -1.944209 -0.336454 0.154277 8 6 0 -2.831905 0.629745 -0.036798 9 1 0 -2.138876 -1.201859 0.801857 10 1 0 -3.821415 0.629443 0.439709 11 1 0 -2.637239 1.495149 -0.684381 12 6 0 1.943987 -0.336214 -0.155500 13 6 0 2.831655 0.629796 0.036659 14 1 0 2.138670 -1.200875 -0.804069 15 1 0 3.821156 0.630069 -0.439866 16 1 0 2.636973 1.494455 0.685231 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0413187 1.4070978 1.3621519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.2778055717 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684224481 A.U. after 11 cycles Convg = 0.5366D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18084 -11.18063 -11.17674 -11.17639 -11.16664 Alpha occ. eigenvalues -- -11.16662 -1.09388 -1.04581 -0.97379 -0.84927 Alpha occ. eigenvalues -- -0.75380 -0.74997 -0.65344 -0.62115 -0.60113 Alpha occ. eigenvalues -- -0.58902 -0.54886 -0.51394 -0.49724 -0.47466 Alpha occ. eigenvalues -- -0.45141 -0.37089 -0.35478 Alpha virt. eigenvalues -- 0.18220 0.19039 0.27468 0.28696 0.29226 Alpha virt. eigenvalues -- 0.30209 0.32834 0.34794 0.34965 0.35487 Alpha virt. eigenvalues -- 0.37823 0.38435 0.45381 0.50222 0.51465 Alpha virt. eigenvalues -- 0.59921 0.60114 0.87827 0.90224 0.94395 Alpha virt. eigenvalues -- 0.96502 0.96866 0.99379 1.00158 1.02435 Alpha virt. eigenvalues -- 1.07941 1.10376 1.11539 1.11611 1.13915 Alpha virt. eigenvalues -- 1.16426 1.17564 1.25951 1.29789 1.31953 Alpha virt. eigenvalues -- 1.34095 1.36225 1.37333 1.39175 1.39242 Alpha virt. eigenvalues -- 1.42857 1.47603 1.59694 1.62335 1.71320 Alpha virt. eigenvalues -- 1.72893 1.78438 1.99320 2.12156 2.21149 Alpha virt. eigenvalues -- 2.51059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475202 0.206495 0.384046 0.387790 -0.045132 -0.052495 2 C 0.206495 5.476064 -0.052430 -0.047299 0.387959 0.383156 3 H 0.384046 -0.052430 0.520432 -0.019962 0.003114 -0.001415 4 H 0.387790 -0.047299 -0.019962 0.498956 -0.001253 0.003238 5 H -0.045132 0.387959 0.003114 -0.001253 0.498213 -0.021591 6 H -0.052495 0.383156 -0.001415 0.003238 -0.021591 0.523627 7 C 0.279751 -0.082681 -0.044017 -0.045673 0.000024 -0.000127 8 C -0.079700 0.001372 0.000325 0.002195 0.000699 0.000168 9 H -0.039818 0.000215 0.000153 0.001845 0.000257 0.001762 10 H 0.002557 -0.000070 -0.000056 0.000068 -0.000010 0.000001 11 H -0.002382 0.000093 0.000086 0.002183 0.000049 0.000002 12 C -0.083117 0.280551 -0.000085 -0.000017 -0.045176 -0.043862 13 C 0.001310 -0.079850 0.000170 0.000753 0.002199 0.000378 14 H 0.000306 -0.039743 0.001712 0.000251 0.001825 0.000054 15 H -0.000069 0.002554 0.000001 -0.000010 0.000067 -0.000056 16 H 0.000093 -0.002373 0.000002 0.000050 0.002165 0.000083 7 8 9 10 11 12 1 C 0.279751 -0.079700 -0.039818 0.002557 -0.002382 -0.083117 2 C -0.082681 0.001372 0.000215 -0.000070 0.000093 0.280551 3 H -0.044017 0.000325 0.000153 -0.000056 0.000086 -0.000085 4 H -0.045673 0.002195 0.001845 0.000068 0.002183 -0.000017 5 H 0.000024 0.000699 0.000257 -0.000010 0.000049 -0.045176 6 H -0.000127 0.000168 0.001762 0.000001 0.000002 -0.043862 7 C 5.257091 0.545650 0.392506 -0.048194 -0.051364 0.004443 8 C 0.545650 5.189212 -0.034193 0.390596 0.396923 -0.000047 9 H 0.392506 -0.034193 0.457021 -0.001827 0.001890 -0.000066 10 H -0.048194 0.390596 -0.001827 0.474460 -0.023071 0.000000 11 H -0.051364 0.396923 0.001890 -0.023071 0.470667 -0.000003 12 C 0.004443 -0.000047 -0.000066 0.000000 -0.000003 5.256568 13 C -0.000046 0.000000 0.000000 0.000000 0.000000 0.545301 14 H -0.000066 0.000000 0.000002 0.000000 0.000000 0.392640 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.048188 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.051375 13 14 15 16 1 C 0.001310 0.000306 -0.000069 0.000093 2 C -0.079850 -0.039743 0.002554 -0.002373 3 H 0.000170 0.001712 0.000001 0.000002 4 H 0.000753 0.000251 -0.000010 0.000050 5 H 0.002199 0.001825 0.000067 0.002165 6 H 0.000378 0.000054 -0.000056 0.000083 7 C -0.000046 -0.000066 0.000000 -0.000003 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545301 0.392640 -0.048188 -0.051375 13 C 5.189518 -0.034192 0.390591 0.396940 14 H -0.034192 0.456843 -0.001826 0.001890 15 H 0.390591 -0.001826 0.474461 -0.023069 16 H 0.396940 0.001890 -0.023069 0.470660 Mulliken atomic charges: 1 1 C -0.434837 2 C -0.434013 3 H 0.207924 4 H 0.216885 5 H 0.216592 6 H 0.207077 7 C -0.207295 8 C -0.413201 9 H 0.220253 10 H 0.205545 11 H 0.204926 12 C -0.207569 13 C -0.413071 14 H 0.220303 15 H 0.205545 16 H 0.204937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010028 2 C -0.010344 7 C 0.012958 8 C -0.002730 12 C 0.012735 13 C -0.002589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 906.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.1643 Z= 0.0048 Tot= 0.1644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3504 YY= -37.5452 ZZ= -40.6818 XY= 0.0069 XZ= -1.7516 YZ= 0.0177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1579 YY= 1.6472 ZZ= -1.4893 XY= 0.0069 XZ= -1.7516 YZ= 0.0177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.3521 ZZZ= 0.0747 XYY= -0.0226 XXY= 6.6814 XXZ= 0.0046 XZZ= 0.0275 YZZ= -0.7291 YYZ= -0.0380 XYZ= 6.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -999.7716 YYYY= -125.5648 ZZZZ= -98.3910 XXXY= 0.0097 XXXZ= -38.6749 YYYX= 0.0123 YYYZ= 0.0385 ZZZX= -1.1610 ZZZY= 0.0748 XXYY= -189.0405 XXZZ= -200.3428 YYZZ= -33.7393 XXYZ= 0.0222 YYXZ= 2.4472 ZZXY= 0.0187 N-N= 2.112778055717D+02 E-N=-9.603074673548D+02 KE= 2.307652093970D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004200905 0.031562624 0.003876571 2 6 0.003457335 -0.034570755 0.000853350 3 1 -0.008014138 -0.009503893 0.018534683 4 1 -0.008495327 -0.008638439 -0.021422664 5 1 0.008812690 0.011252706 -0.019709220 6 1 0.008620556 0.009975722 0.017331943 7 6 0.007966213 0.003849064 0.000829125 8 6 -0.009077431 0.000352539 0.001916081 9 1 0.002573850 0.008047706 0.014167223 10 1 0.017018458 -0.001472644 -0.002048894 11 1 -0.004139347 -0.008220786 -0.014716163 12 6 -0.008115623 -0.003955850 0.000999421 13 6 0.009086801 -0.000372356 0.001937269 14 1 -0.002614094 -0.008023181 0.014201271 15 1 -0.017015449 0.001464410 -0.002048835 16 1 0.004136411 0.008253135 -0.014701162 ------------------------------------------------------------------- Cartesian Forces: Max 0.034570755 RMS 0.011619911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024392441 RMS 0.008897088 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.60481503D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03950795 RMS(Int)= 0.00050971 Iteration 2 RMS(Cart)= 0.00069592 RMS(Int)= 0.00007028 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01720 0.00000 0.05287 0.05287 2.91439 R2 2.12055 -0.02226 0.00000 -0.06754 -0.06754 2.05300 R3 2.12055 -0.02439 0.00000 -0.07402 -0.07402 2.04653 R4 2.91018 -0.01434 0.00000 -0.04761 -0.04761 2.86257 R5 2.12049 -0.02433 0.00000 -0.07382 -0.07382 2.04667 R6 2.12050 -0.02173 0.00000 -0.06593 -0.06593 2.05457 R7 2.91018 -0.01452 0.00000 -0.04821 -0.04821 2.86197 R8 2.50562 -0.01680 0.00000 -0.02707 -0.02707 2.47855 R9 2.07542 -0.01589 0.00000 -0.04478 -0.04478 2.03064 R10 2.07542 -0.01702 0.00000 -0.04797 -0.04797 2.02746 R11 2.07542 -0.01705 0.00000 -0.04806 -0.04806 2.02736 R12 2.50562 -0.01677 0.00000 -0.02702 -0.02702 2.47860 R13 2.07542 -0.01592 0.00000 -0.04487 -0.04487 2.03054 R14 2.07542 -0.01702 0.00000 -0.04796 -0.04796 2.02746 R15 2.07542 -0.01705 0.00000 -0.04806 -0.04806 2.02736 A1 1.90927 0.00056 0.00000 0.00366 0.00370 1.91297 A2 1.89327 0.00197 0.00000 0.02187 0.02181 1.91508 A3 1.94790 0.00073 0.00000 0.00627 0.00621 1.95411 A4 1.88854 -0.00124 0.00000 -0.01639 -0.01650 1.87204 A5 1.91361 -0.00124 0.00000 -0.01398 -0.01401 1.89960 A6 1.91020 -0.00081 0.00000 -0.00181 -0.00204 1.90816 A7 1.90927 0.00016 0.00000 0.00599 0.00598 1.91525 A8 1.90922 0.00062 0.00000 0.00602 0.00605 1.91527 A9 1.94788 0.00154 0.00000 0.00696 0.00697 1.95485 A10 1.86847 0.00008 0.00000 -0.00130 -0.00138 1.86709 A11 1.91365 -0.00071 0.00000 -0.00360 -0.00366 1.90999 A12 1.91363 -0.00174 0.00000 -0.01436 -0.01438 1.89925 A13 2.14180 0.00640 0.00000 0.02713 0.02710 2.16890 A14 1.99956 0.00140 0.00000 0.01257 0.01254 2.01209 A15 2.14183 -0.00780 0.00000 -0.03969 -0.03972 2.10212 A16 2.14180 -0.00123 0.00000 -0.00699 -0.00699 2.13481 A17 2.14183 -0.00275 0.00000 -0.01562 -0.01562 2.12621 A18 1.99956 0.00398 0.00000 0.02261 0.02261 2.02216 A19 2.14180 0.00640 0.00000 0.02713 0.02711 2.16890 A20 1.99956 0.00137 0.00000 0.01238 0.01236 2.01191 A21 2.14183 -0.00777 0.00000 -0.03952 -0.03954 2.10229 A22 2.14180 -0.00122 0.00000 -0.00695 -0.00695 2.13485 A23 2.14183 -0.00276 0.00000 -0.01566 -0.01566 2.12618 A24 1.99956 0.00398 0.00000 0.02261 0.02261 2.02216 D1 3.14158 -0.00001 0.00000 -0.00379 -0.00379 3.13780 D2 -1.10008 0.00053 0.00000 0.00153 0.00154 -1.09854 D3 1.02073 -0.00023 0.00000 -0.00790 -0.00790 1.01282 D4 1.08507 0.00004 0.00000 0.00126 0.00132 1.08639 D5 3.12659 0.00058 0.00000 0.00659 0.00664 3.13324 D6 -1.03579 -0.00018 0.00000 -0.00284 -0.00279 -1.03858 D7 -1.02078 -0.00071 0.00000 -0.01481 -0.01486 -1.03564 D8 1.02074 -0.00016 0.00000 -0.00948 -0.00954 1.01121 D9 3.14155 -0.00093 0.00000 -0.01891 -0.01898 3.12257 D10 2.09440 0.00035 0.00000 -0.00324 -0.00333 2.09106 D11 -1.04718 0.00075 0.00000 0.00951 0.00959 -1.03758 D12 -2.07049 0.00070 0.00000 -0.00402 -0.00416 -2.07465 D13 1.07113 0.00109 0.00000 0.00874 0.00876 1.07989 D14 -0.00153 -0.00204 0.00000 -0.03339 -0.03341 -0.03494 D15 3.14008 -0.00164 0.00000 -0.02064 -0.02049 3.11959 D16 2.09440 -0.00029 0.00000 -0.01073 -0.01081 2.08358 D17 -1.04718 0.00013 0.00000 0.00258 0.00267 -1.04450 D18 -0.02392 -0.00102 0.00000 -0.02043 -0.02048 -0.04441 D19 3.11769 -0.00061 0.00000 -0.00711 -0.00700 3.11070 D20 -2.07054 0.00033 0.00000 -0.00833 -0.00846 -2.07900 D21 1.07107 0.00074 0.00000 0.00498 0.00503 1.07610 D22 -3.14157 0.00043 0.00000 0.01161 0.01150 -3.13008 D23 0.00003 0.00041 0.00000 0.01118 0.01106 0.01109 D24 0.00000 0.00001 0.00000 -0.00218 -0.00206 -0.00206 D25 -3.14159 -0.00001 0.00000 -0.00261 -0.00249 3.13910 D26 -3.14157 0.00043 0.00000 0.01173 0.01161 -3.12997 D27 0.00003 0.00041 0.00000 0.01118 0.01105 0.01108 D28 0.00000 -0.00001 0.00000 -0.00267 -0.00254 -0.00255 D29 -3.14159 -0.00004 0.00000 -0.00322 -0.00309 3.13850 Item Value Threshold Converged? Maximum Force 0.024392 0.000450 NO RMS Force 0.008897 0.000300 NO Maximum Displacement 0.105846 0.001800 NO RMS Displacement 0.039453 0.001200 NO Predicted change in Energy=-8.453932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043413 0.651766 0.026138 2 6 0 1.610218 -0.782519 0.021319 3 1 0 1.406200 1.190016 -0.845035 4 1 0 1.397400 1.181752 0.901721 5 1 0 1.252884 -1.319906 0.891105 6 1 0 1.248144 -1.317456 -0.853223 7 6 0 -0.471289 0.662393 0.011919 8 6 0 -1.214897 1.199705 0.949268 9 1 0 -0.925756 0.177692 -0.832602 10 1 0 -2.286973 1.180194 0.912500 11 1 0 -0.784719 1.686945 1.802798 12 6 0 3.124611 -0.794168 0.008815 13 6 0 3.866816 -1.331705 0.947181 14 1 0 3.580164 -0.309532 -0.835096 15 1 0 4.938952 -1.312858 0.911697 16 1 0 3.435315 -1.818384 1.800360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542227 0.000000 3 H 1.086402 2.164043 0.000000 4 H 1.082976 2.163044 1.746797 0.000000 5 H 2.163224 1.083052 3.055716 2.505851 0.000000 6 H 2.166338 1.087234 2.512461 3.057473 1.744336 7 C 1.514806 2.533876 2.130193 2.133889 2.770424 8 C 2.500474 3.573734 3.176439 2.612792 3.527289 9 H 2.199956 2.842947 2.542238 3.068072 3.156016 10 H 3.486595 4.453598 4.090055 3.684389 4.333768 11 H 2.751396 3.873969 3.472475 2.414292 3.744885 12 C 2.534247 1.514489 2.760250 2.772146 2.134994 13 C 3.571286 2.500212 3.952940 3.523853 2.614560 14 H 2.846212 2.199511 2.640995 3.163055 3.068690 15 H 4.451874 3.486331 4.672346 4.331947 3.686132 16 H 3.869199 2.751179 4.490645 3.736505 2.416243 6 7 8 9 10 6 H 0.000000 7 C 2.761290 0.000000 8 C 3.956215 1.311594 0.000000 9 H 2.638509 1.074566 2.074409 0.000000 10 H 4.674727 2.091858 1.072883 2.429671 0.000000 11 H 4.495931 2.086909 1.072833 3.040242 1.818294 12 C 2.130274 3.879700 4.867372 4.249466 5.830951 13 C 3.177908 4.865213 5.677310 5.330539 6.646800 14 H 2.540582 4.251628 5.334262 4.532185 6.300529 15 H 4.091091 5.829401 6.647122 6.297548 7.643905 16 H 3.475075 4.961283 5.608716 5.471357 6.521069 11 12 13 14 15 11 H 0.000000 12 C 4.965597 0.000000 13 C 5.610802 1.311619 0.000000 14 H 5.476915 1.074517 2.074492 0.000000 15 H 6.523287 2.091905 1.072888 2.429867 0.000000 16 H 5.485984 2.086909 1.072830 3.040271 1.818296 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569176 -0.312967 -0.521225 2 6 0 0.569917 -0.319660 0.518431 3 1 0 -0.479034 -1.182450 -1.166318 4 1 0 -0.484474 0.564269 -1.150606 5 1 0 0.484298 0.548447 1.160351 6 1 0 0.480124 -1.195878 1.155814 7 6 0 -1.934663 -0.329755 0.134367 8 6 0 -2.839314 0.607384 -0.019435 9 1 0 -2.129544 -1.176011 0.767268 10 1 0 -3.793890 0.568744 0.468798 11 1 0 -2.667375 1.462613 -0.643927 12 6 0 1.935593 -0.329597 -0.136174 13 6 0 2.837835 0.608968 0.023195 14 1 0 2.132603 -1.171767 -0.773768 15 1 0 3.792804 0.575355 -0.464651 16 1 0 2.663326 1.460442 0.652086 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6584249 1.4066478 1.3675208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2116274386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692213906 A.U. after 11 cycles Convg = 0.2958D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005130089 0.004811939 -0.000080390 2 6 0.004526163 -0.005717763 -0.000291527 3 1 0.001456471 -0.001100123 -0.000986687 4 1 0.001489324 -0.000803869 0.000772199 5 1 -0.001161928 0.000997477 0.001072274 6 1 -0.001259417 0.001784437 -0.000855597 7 6 0.007192684 -0.002976801 -0.002511377 8 6 -0.004463727 0.001671560 0.003599508 9 1 -0.001678516 -0.000378803 -0.001085344 10 1 -0.000478504 -0.000215667 -0.000930333 11 1 0.000915580 0.000489672 0.001052486 12 6 -0.007138932 0.003001262 -0.002335775 13 6 0.004462330 -0.001669393 0.003573275 14 1 0.001711360 0.000388282 -0.001099380 15 1 0.000478627 0.000226280 -0.000927374 16 1 -0.000921428 -0.000508490 0.001034044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007192684 RMS 0.002653813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005739669 RMS 0.001370488 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.99D-03 DEPred=-8.45D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 5.0454D-01 6.9431D-01 Trust test= 9.45D-01 RLast= 2.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01435 0.01439 Eigenvalues --- 0.03069 0.03069 0.03069 0.03071 0.04145 Eigenvalues --- 0.04165 0.05443 0.05467 0.09187 0.09337 Eigenvalues --- 0.12733 0.12747 0.15707 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21609 0.21944 Eigenvalues --- 0.22000 0.22004 0.28073 0.28519 0.30657 Eigenvalues --- 0.31343 0.31347 0.31349 0.31830 0.33825 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.35861 Eigenvalues --- 0.60481 0.63591 RFO step: Lambda=-5.97160880D-04 EMin= 2.36734379D-03 Quartic linear search produced a step of -0.02745. Iteration 1 RMS(Cart)= 0.04208171 RMS(Int)= 0.00091630 Iteration 2 RMS(Cart)= 0.00126090 RMS(Int)= 0.00005194 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00005194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91439 0.00165 -0.00145 0.00850 0.00705 2.92144 R2 2.05300 0.00073 0.00185 -0.00198 -0.00013 2.05287 R3 2.04653 0.00072 0.00203 -0.00244 -0.00040 2.04612 R4 2.86257 -0.00150 0.00131 -0.00811 -0.00680 2.85577 R5 2.04667 0.00075 0.00203 -0.00233 -0.00030 2.04637 R6 2.05457 0.00023 0.00181 -0.00344 -0.00163 2.05295 R7 2.86197 -0.00142 0.00132 -0.00788 -0.00656 2.85541 R8 2.47855 0.00574 0.00074 0.00756 0.00830 2.48685 R9 2.03064 0.00173 0.00123 0.00216 0.00339 2.03403 R10 2.02746 0.00051 0.00132 -0.00153 -0.00022 2.02724 R11 2.02736 0.00143 0.00132 0.00108 0.00240 2.02976 R12 2.47860 0.00571 0.00074 0.00751 0.00825 2.48685 R13 2.03054 0.00176 0.00123 0.00224 0.00347 2.03402 R14 2.02746 0.00051 0.00132 -0.00154 -0.00022 2.02724 R15 2.02736 0.00142 0.00132 0.00107 0.00239 2.02974 A1 1.91297 -0.00091 -0.00010 -0.01301 -0.01311 1.89985 A2 1.91508 -0.00085 -0.00060 -0.00860 -0.00918 1.90590 A3 1.95411 -0.00139 -0.00017 -0.00692 -0.00707 1.94703 A4 1.87204 0.00031 0.00045 0.00510 0.00536 1.87740 A5 1.89960 0.00133 0.00038 0.00909 0.00937 1.90897 A6 1.90816 0.00161 0.00006 0.01505 0.01505 1.92321 A7 1.91525 -0.00078 -0.00016 -0.00925 -0.00938 1.90587 A8 1.91527 -0.00124 -0.00017 -0.01559 -0.01576 1.89951 A9 1.95485 -0.00133 -0.00019 -0.00760 -0.00779 1.94706 A10 1.86709 0.00061 0.00004 0.01084 0.01068 1.87777 A11 1.90999 0.00141 0.00010 0.01305 0.01307 1.92306 A12 1.89925 0.00145 0.00039 0.00962 0.00987 1.90912 A13 2.16890 0.00154 -0.00074 0.00856 0.00781 2.17671 A14 2.01209 0.00029 -0.00034 0.00391 0.00356 2.01565 A15 2.10212 -0.00183 0.00109 -0.01241 -0.01133 2.09079 A16 2.13481 -0.00096 0.00019 -0.00625 -0.00607 2.12874 A17 2.12621 0.00010 0.00043 -0.00044 -0.00001 2.12620 A18 2.02216 0.00086 -0.00062 0.00669 0.00607 2.02823 A19 2.16890 0.00156 -0.00074 0.00864 0.00789 2.17679 A20 2.01191 0.00030 -0.00034 0.00398 0.00364 2.01555 A21 2.10229 -0.00186 0.00109 -0.01256 -0.01148 2.09081 A22 2.13485 -0.00096 0.00019 -0.00626 -0.00607 2.12878 A23 2.12618 0.00009 0.00043 -0.00048 -0.00005 2.12613 A24 2.02216 0.00087 -0.00062 0.00673 0.00611 2.02827 D1 3.13780 -0.00009 0.00010 -0.01495 -0.01485 3.12294 D2 -1.09854 -0.00055 -0.00004 -0.01641 -0.01647 -1.11501 D3 1.01282 -0.00045 0.00022 -0.01997 -0.01974 0.99309 D4 1.08639 0.00057 -0.00004 -0.00840 -0.00846 1.07793 D5 3.13324 0.00012 -0.00018 -0.00986 -0.01007 3.12317 D6 -1.03858 0.00022 0.00008 -0.01342 -0.01334 -1.05192 D7 -1.03564 0.00005 0.00041 -0.01690 -0.01648 -1.05212 D8 1.01121 -0.00041 0.00026 -0.01836 -0.01809 0.99311 D9 3.12257 -0.00031 0.00052 -0.02192 -0.02136 3.10121 D10 2.09106 -0.00002 0.00009 -0.04842 -0.04832 2.04275 D11 -1.03758 -0.00011 -0.00026 -0.05292 -0.05319 -1.09077 D12 -2.07465 -0.00117 0.00011 -0.06305 -0.06300 -2.13765 D13 1.07989 -0.00126 -0.00024 -0.06754 -0.06788 1.01201 D14 -0.03494 0.00086 0.00092 -0.04336 -0.04235 -0.07730 D15 3.11959 0.00077 0.00056 -0.04785 -0.04722 3.07237 D16 2.08358 0.00009 0.00030 -0.04194 -0.04163 2.04195 D17 -1.04450 -0.00001 -0.00007 -0.04683 -0.04691 -1.09141 D18 -0.04441 0.00099 0.00056 -0.03422 -0.03355 -0.07796 D19 3.11070 0.00089 0.00019 -0.03910 -0.03883 3.07187 D20 -2.07900 -0.00134 0.00023 -0.05991 -0.05976 -2.13876 D21 1.07610 -0.00144 -0.00014 -0.06479 -0.06504 1.01107 D22 -3.13008 -0.00029 -0.00032 -0.00928 -0.00958 -3.13965 D23 0.01109 -0.00014 -0.00030 -0.00459 -0.00488 0.00621 D24 -0.00206 -0.00018 0.00006 -0.00444 -0.00440 -0.00646 D25 3.13910 -0.00003 0.00007 0.00025 0.00030 3.13940 D26 -3.12997 -0.00029 -0.00032 -0.00921 -0.00951 -3.13948 D27 0.01108 -0.00012 -0.00030 -0.00414 -0.00442 0.00666 D28 -0.00255 -0.00017 0.00007 -0.00396 -0.00391 -0.00645 D29 3.13850 0.00000 0.00008 0.00112 0.00118 3.13969 Item Value Threshold Converged? Maximum Force 0.005740 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.137225 0.001800 NO RMS Displacement 0.042245 0.001200 NO Predicted change in Energy=-3.141072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053652 0.657709 0.031244 2 6 0 1.599310 -0.788749 0.028734 3 1 0 1.439051 1.179803 -0.839966 4 1 0 1.418697 1.174475 0.909919 5 1 0 1.233583 -1.308825 0.905331 6 1 0 1.214513 -1.307229 -0.844945 7 6 0 -0.457091 0.681299 0.002237 8 6 0 -1.217378 1.175994 0.955685 9 1 0 -0.910399 0.247699 -0.872435 10 1 0 -2.288097 1.168174 0.889880 11 1 0 -0.799823 1.614329 1.842929 12 6 0 3.109889 -0.812261 0.000987 13 6 0 3.869420 -1.309805 0.953552 14 1 0 3.563872 -0.375873 -0.871943 15 1 0 4.940200 -1.301632 0.888740 16 1 0 3.451085 -1.751173 1.838914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545958 0.000000 3 H 1.086334 2.157665 0.000000 4 H 1.082762 2.159480 1.750011 0.000000 5 H 2.159551 1.082894 3.046564 2.490195 0.000000 6 H 2.157444 1.086372 2.497152 3.046324 1.750381 7 C 1.511206 2.527949 2.133815 2.141422 2.763069 8 C 2.506150 3.557131 3.206398 2.636473 3.490569 9 H 2.200510 2.860938 2.527803 3.075775 3.190593 10 H 3.487854 4.436559 4.109031 3.706854 4.305577 11 H 2.762734 3.849925 3.521263 2.446592 3.682209 12 C 2.527813 1.511017 2.732622 2.762862 2.141247 13 C 3.556727 2.506030 3.914275 3.489927 2.636278 14 H 2.860985 2.200270 2.633631 3.190671 3.075606 15 H 4.436166 3.487723 4.626445 4.304944 3.706661 16 H 3.849424 2.762623 4.451438 3.681447 2.446337 6 7 8 9 10 6 H 0.000000 7 C 2.732438 0.000000 8 C 3.914429 1.315987 0.000000 9 H 2.633212 1.076360 2.073160 0.000000 10 H 4.626610 2.092258 1.072768 2.418901 0.000000 11 H 4.451709 2.091926 1.074100 3.041892 1.822722 12 C 2.133786 3.867049 4.856938 4.248423 5.818119 13 C 3.206731 4.856767 5.661688 5.348525 6.637729 14 H 2.527378 4.248522 5.348725 4.517515 6.303463 15 H 4.109311 5.817960 6.637686 6.303307 7.638601 16 H 3.521710 4.956222 5.580586 5.510848 6.508568 11 12 13 14 15 11 H 0.000000 12 C 4.956505 0.000000 13 C 5.580625 1.315985 0.000000 14 H 5.511194 1.076356 2.073167 0.000000 15 H 6.508546 2.092278 1.072772 2.418949 0.000000 16 H 5.421885 2.091876 1.074093 3.041861 1.822740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561212 -0.310568 -0.531537 2 6 0 0.561395 -0.311240 0.531356 3 1 0 -0.442193 -1.182564 -1.168387 4 1 0 -0.458873 0.567331 -1.156993 5 1 0 0.459188 0.566136 1.157792 6 1 0 0.442033 -1.184136 1.166974 7 6 0 -1.930541 -0.339284 0.107100 8 6 0 -2.830920 0.613656 -0.007109 9 1 0 -2.148606 -1.213274 0.696285 10 1 0 -3.790679 0.548090 0.467650 11 1 0 -2.647093 1.500218 -0.584955 12 6 0 1.930565 -0.339277 -0.107204 13 6 0 2.830749 0.613797 0.007405 14 1 0 2.148714 -1.212892 -0.696907 15 1 0 3.790460 0.548746 -0.467527 16 1 0 2.646838 1.499843 0.586002 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5386176 1.4149960 1.3723830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2406803760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692554541 A.U. after 11 cycles Convg = 0.1959D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002250627 0.001956952 -0.000013154 2 6 0.002132350 -0.001973700 0.000019539 3 1 0.000272173 0.000188682 -0.000472662 4 1 0.000167266 0.000201834 0.000666536 5 1 -0.000171825 -0.000171115 0.000565065 6 1 -0.000254018 -0.000220056 -0.000422577 7 6 0.001323136 0.000580541 0.000102646 8 6 0.000185672 -0.000088565 0.000049160 9 1 -0.000300436 -0.000154296 -0.000373163 10 1 -0.000473688 -0.000406417 -0.000131463 11 1 0.000286621 0.000271986 0.000195709 12 6 -0.001231245 -0.000556591 0.000067575 13 6 -0.000189348 0.000065297 0.000035601 14 1 0.000318176 0.000161658 -0.000369306 15 1 0.000468545 0.000407341 -0.000129829 16 1 -0.000282752 -0.000263552 0.000210322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250627 RMS 0.000715638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002665381 RMS 0.000434006 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.41D-04 DEPred=-3.14D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7691D-01 Trust test= 1.08D+00 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00564 0.01424 0.01456 Eigenvalues --- 0.03068 0.03069 0.03069 0.03163 0.04221 Eigenvalues --- 0.04247 0.05491 0.05521 0.09057 0.09094 Eigenvalues --- 0.12676 0.12693 0.14960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16033 0.21025 0.21956 Eigenvalues --- 0.22000 0.22006 0.27134 0.28519 0.30444 Eigenvalues --- 0.31347 0.31349 0.31373 0.32353 0.33871 Eigenvalues --- 0.33875 0.33875 0.33875 0.34029 0.35651 Eigenvalues --- 0.60481 0.64840 RFO step: Lambda=-8.80760314D-05 EMin= 2.28995100D-03 Quartic linear search produced a step of 0.14332. Iteration 1 RMS(Cart)= 0.02121131 RMS(Int)= 0.00020441 Iteration 2 RMS(Cart)= 0.00041069 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92144 0.00267 0.00101 0.01026 0.01127 2.93271 R2 2.05287 0.00057 -0.00002 0.00157 0.00155 2.05442 R3 2.04612 0.00069 -0.00006 0.00198 0.00192 2.04805 R4 2.85577 -0.00101 -0.00098 -0.00443 -0.00541 2.85036 R5 2.04637 0.00060 -0.00004 0.00163 0.00159 2.04796 R6 2.05295 0.00053 -0.00023 0.00146 0.00123 2.05417 R7 2.85541 -0.00091 -0.00094 -0.00402 -0.00496 2.85045 R8 2.48685 0.00000 0.00119 -0.00019 0.00100 2.48786 R9 2.03403 0.00049 0.00049 0.00133 0.00182 2.03585 R10 2.02724 0.00048 -0.00003 0.00128 0.00125 2.02849 R11 2.02976 0.00038 0.00034 0.00094 0.00129 2.03104 R12 2.48685 0.00000 0.00118 -0.00018 0.00100 2.48785 R13 2.03402 0.00050 0.00050 0.00136 0.00186 2.03587 R14 2.02724 0.00048 -0.00003 0.00126 0.00123 2.02848 R15 2.02974 0.00039 0.00034 0.00097 0.00131 2.03105 A1 1.89985 0.00002 -0.00188 0.00015 -0.00173 1.89812 A2 1.90590 -0.00004 -0.00132 -0.00100 -0.00231 1.90359 A3 1.94703 -0.00019 -0.00101 -0.00126 -0.00227 1.94477 A4 1.87740 0.00005 0.00077 0.00128 0.00201 1.87942 A5 1.90897 0.00009 0.00134 0.00082 0.00215 1.91112 A6 1.92321 0.00008 0.00216 0.00010 0.00225 1.92546 A7 1.90587 -0.00005 -0.00134 -0.00120 -0.00254 1.90333 A8 1.89951 0.00007 -0.00226 0.00060 -0.00166 1.89786 A9 1.94706 -0.00021 -0.00112 -0.00129 -0.00241 1.94465 A10 1.87777 0.00002 0.00153 0.00095 0.00244 1.88021 A11 1.92306 0.00011 0.00187 0.00034 0.00220 1.92526 A12 1.90912 0.00007 0.00142 0.00068 0.00207 1.91119 A13 2.17671 0.00009 0.00112 0.00067 0.00175 2.17847 A14 2.01565 0.00006 0.00051 0.00057 0.00105 2.01671 A15 2.09079 -0.00015 -0.00162 -0.00135 -0.00300 2.08779 A16 2.12874 -0.00027 -0.00087 -0.00197 -0.00284 2.12590 A17 2.12620 -0.00001 0.00000 -0.00022 -0.00022 2.12598 A18 2.02823 0.00028 0.00087 0.00220 0.00307 2.03130 A19 2.17679 0.00008 0.00113 0.00059 0.00169 2.17849 A20 2.01555 0.00008 0.00052 0.00072 0.00121 2.01677 A21 2.09081 -0.00016 -0.00165 -0.00142 -0.00310 2.08771 A22 2.12878 -0.00027 -0.00087 -0.00201 -0.00288 2.12589 A23 2.12613 0.00000 -0.00001 -0.00014 -0.00015 2.12598 A24 2.02827 0.00028 0.00088 0.00217 0.00304 2.03132 D1 3.12294 -0.00006 -0.00213 -0.01008 -0.01221 3.11073 D2 -1.11501 -0.00003 -0.00236 -0.00928 -0.01164 -1.12665 D3 0.99309 -0.00002 -0.00283 -0.00884 -0.01167 0.98142 D4 1.07793 -0.00010 -0.00121 -0.01113 -0.01234 1.06559 D5 3.12317 -0.00007 -0.00144 -0.01033 -0.01178 3.11139 D6 -1.05192 -0.00007 -0.00191 -0.00989 -0.01180 -1.06373 D7 -1.05212 -0.00005 -0.00236 -0.00975 -0.01211 -1.06423 D8 0.99311 -0.00002 -0.00259 -0.00895 -0.01154 0.98157 D9 3.10121 -0.00001 -0.00306 -0.00851 -0.01157 3.08964 D10 2.04275 -0.00017 -0.00692 -0.02489 -0.03182 2.01093 D11 -1.09077 0.00002 -0.00762 -0.00944 -0.01706 -1.10783 D12 -2.13765 -0.00020 -0.00903 -0.02496 -0.03401 -2.17167 D13 1.01201 0.00000 -0.00973 -0.00951 -0.01925 0.99276 D14 -0.07730 -0.00004 -0.00607 -0.02285 -0.02891 -0.10620 D15 3.07237 0.00015 -0.00677 -0.00740 -0.01414 3.05822 D16 2.04195 -0.00018 -0.00597 -0.02454 -0.03052 2.01144 D17 -1.09141 0.00001 -0.00672 -0.00921 -0.01593 -1.10734 D18 -0.07796 -0.00004 -0.00481 -0.02239 -0.02719 -0.10515 D19 3.07187 0.00015 -0.00556 -0.00706 -0.01260 3.05926 D20 -2.13876 -0.00017 -0.00856 -0.02416 -0.03275 -2.17151 D21 1.01107 0.00001 -0.00932 -0.00883 -0.01816 0.99290 D22 -3.13965 0.00037 -0.00137 0.01813 0.01675 -3.12291 D23 0.00621 0.00024 -0.00070 0.01323 0.01252 0.01872 D24 -0.00646 0.00017 -0.00063 0.00206 0.00144 -0.00502 D25 3.13940 0.00004 0.00004 -0.00284 -0.00279 3.13662 D26 -3.13948 0.00037 -0.00136 0.01807 0.01670 -3.12278 D27 0.00666 0.00022 -0.00063 0.01267 0.01203 0.01868 D28 -0.00645 0.00017 -0.00056 0.00213 0.00158 -0.00487 D29 3.13969 0.00003 0.00017 -0.00327 -0.00309 3.13659 Item Value Threshold Converged? Maximum Force 0.002665 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.067310 0.001800 NO RMS Displacement 0.021268 0.001200 NO Predicted change in Energy=-4.954923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059337 0.663068 0.031636 2 6 0 1.593392 -0.794067 0.029462 3 1 0 1.455617 1.181872 -0.837677 4 1 0 1.425861 1.173173 0.914831 5 1 0 1.226440 -1.306661 0.910982 6 1 0 1.197858 -1.309668 -0.841930 7 6 0 -0.448160 0.697473 -0.005397 8 6 0 -1.213280 1.164626 0.958748 9 1 0 -0.900747 0.283318 -0.890985 10 1 0 -2.284299 1.150136 0.888328 11 1 0 -0.799392 1.581174 1.858937 12 6 0 3.100973 -0.828177 -0.006448 13 6 0 3.865360 -1.298900 0.956540 14 1 0 3.554316 -0.410638 -0.890076 15 1 0 4.936429 -1.283917 0.887091 16 1 0 3.450779 -1.718878 1.854821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551922 0.000000 3 H 1.087153 2.162232 0.000000 4 H 1.083781 2.163788 1.752782 0.000000 5 H 2.163563 1.083736 3.050103 2.487843 0.000000 6 H 2.161942 1.087022 2.504842 3.050033 1.753148 7 C 1.508345 2.528605 2.133472 2.141277 2.767777 8 C 2.505172 3.546471 3.217212 2.639521 3.473006 9 H 2.199402 2.868572 2.522438 3.076673 3.209367 10 H 3.485837 4.421997 4.119111 3.710326 4.285050 11 H 2.763480 3.835905 3.537830 2.451439 3.652699 12 C 2.528545 1.508395 2.727349 2.767699 2.141144 13 C 3.546622 2.505228 3.896191 3.473333 2.639324 14 H 2.868330 2.199498 2.635028 3.208811 3.076634 15 H 4.422035 3.485883 4.601195 4.285108 3.710136 16 H 3.836230 2.763530 4.432219 3.653469 2.451212 6 7 8 9 10 6 H 0.000000 7 C 2.727229 0.000000 8 C 3.895916 1.316517 0.000000 9 H 2.635176 1.077323 2.072654 0.000000 10 H 4.601070 2.091663 1.073429 2.414859 0.000000 11 H 4.431779 2.092853 1.074782 3.042495 1.825602 12 C 2.133475 3.863154 4.849293 4.246362 5.806505 13 C 3.217169 4.849462 5.644604 5.350937 6.619723 14 H 2.522592 4.246220 5.350662 4.508787 6.299854 15 H 4.119113 5.806569 6.619624 6.300032 7.619943 16 H 3.537736 4.949837 5.556166 5.521233 6.485096 11 12 13 14 15 11 H 0.000000 12 C 4.949493 0.000000 13 C 5.555993 1.316515 0.000000 14 H 5.520794 1.077338 2.072618 0.000000 15 H 6.484819 2.091652 1.073423 2.414783 0.000000 16 H 5.380921 2.092853 1.074788 3.042478 1.825609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558474 -0.309678 -0.538617 2 6 0 0.558429 -0.309292 0.538874 3 1 0 -0.428298 -1.180218 -1.176675 4 1 0 -0.451911 0.572320 -1.159346 5 1 0 0.451918 0.573425 1.158509 6 1 0 0.428166 -1.179462 1.177195 7 6 0 -1.929564 -0.345965 0.088998 8 6 0 -2.822242 0.617678 0.001060 9 1 0 -2.155456 -1.230497 0.661013 10 1 0 -3.779325 0.547864 0.482067 11 1 0 -2.632212 1.516828 -0.556232 12 6 0 1.929492 -0.345949 -0.088899 13 6 0 2.822361 0.617543 -0.001271 14 1 0 2.155238 -1.230636 -0.660759 15 1 0 3.779326 0.547488 -0.482465 16 1 0 2.632543 1.516868 0.555822 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153948 1.4214492 1.3770450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2811459289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692596672 A.U. after 10 cycles Convg = 0.8115D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221135 0.000673932 -0.000247528 2 6 -0.000118299 -0.000509921 -0.000194488 3 1 0.000157528 -0.000072632 0.000182807 4 1 -0.000017114 -0.000115909 -0.000066336 5 1 -0.000025622 0.000051727 -0.000093981 6 1 -0.000195541 -0.000021413 0.000162105 7 6 -0.000788767 -0.000492505 0.000471785 8 6 0.000425861 -0.000276658 -0.000256538 9 1 0.000164831 0.000243362 0.000025023 10 1 0.000042215 0.000154386 0.000054337 11 1 -0.000102774 0.000038848 -0.000160220 12 6 0.000785678 0.000486321 0.000447872 13 6 -0.000438518 0.000287374 -0.000240691 14 1 -0.000178582 -0.000246134 0.000027684 15 1 -0.000038422 -0.000161121 0.000051480 16 1 0.000106392 -0.000039657 -0.000163310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788767 RMS 0.000294017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000507323 RMS 0.000148573 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.21D-05 DEPred=-4.95D-05 R= 8.50D-01 SS= 1.41D+00 RLast= 9.91D-02 DXNew= 9.7024D-01 2.9737D-01 Trust test= 8.50D-01 RLast= 9.91D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00548 0.01421 0.01674 Eigenvalues --- 0.02996 0.03069 0.03069 0.03353 0.04241 Eigenvalues --- 0.04282 0.05530 0.05556 0.08408 0.09026 Eigenvalues --- 0.12667 0.12674 0.15573 0.15998 0.16000 Eigenvalues --- 0.16000 0.16029 0.16036 0.20648 0.21958 Eigenvalues --- 0.22001 0.22292 0.28015 0.28520 0.29976 Eigenvalues --- 0.31347 0.31350 0.31364 0.32316 0.33871 Eigenvalues --- 0.33875 0.33875 0.33875 0.33970 0.36223 Eigenvalues --- 0.60481 0.66346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.56822132D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87346 0.12654 Iteration 1 RMS(Cart)= 0.00381185 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93271 0.00011 -0.00143 0.00295 0.00152 2.93423 R2 2.05442 -0.00012 -0.00020 -0.00004 -0.00024 2.05418 R3 2.04805 -0.00011 -0.00024 0.00007 -0.00017 2.04788 R4 2.85036 0.00025 0.00068 -0.00049 0.00020 2.85055 R5 2.04796 -0.00009 -0.00020 0.00005 -0.00015 2.04782 R6 2.05417 -0.00005 -0.00016 0.00011 -0.00005 2.05413 R7 2.85045 0.00023 0.00063 -0.00045 0.00018 2.85063 R8 2.48786 -0.00051 -0.00013 -0.00059 -0.00072 2.48714 R9 2.03585 -0.00018 -0.00023 -0.00011 -0.00034 2.03550 R10 2.02849 -0.00005 -0.00016 0.00013 -0.00003 2.02846 R11 2.03104 -0.00016 -0.00016 -0.00017 -0.00033 2.03071 R12 2.48785 -0.00050 -0.00013 -0.00058 -0.00071 2.48714 R13 2.03587 -0.00019 -0.00023 -0.00013 -0.00037 2.03551 R14 2.02848 -0.00004 -0.00016 0.00014 -0.00002 2.02846 R15 2.03105 -0.00016 -0.00017 -0.00017 -0.00034 2.03072 A1 1.89812 0.00000 0.00022 -0.00017 0.00005 1.89817 A2 1.90359 0.00000 0.00029 -0.00144 -0.00115 1.90245 A3 1.94477 -0.00025 0.00029 -0.00150 -0.00122 1.94355 A4 1.87942 -0.00005 -0.00025 0.00024 -0.00001 1.87941 A5 1.91112 0.00023 -0.00027 0.00261 0.00234 1.91346 A6 1.92546 0.00007 -0.00028 0.00029 0.00001 1.92547 A7 1.90333 0.00002 0.00032 -0.00128 -0.00096 1.90237 A8 1.89786 0.00004 0.00021 0.00013 0.00034 1.89819 A9 1.94465 -0.00026 0.00030 -0.00144 -0.00114 1.94351 A10 1.88021 -0.00010 -0.00031 -0.00034 -0.00065 1.87956 A11 1.92526 0.00009 -0.00028 0.00046 0.00018 1.92544 A12 1.91119 0.00022 -0.00026 0.00250 0.00224 1.91344 A13 2.17847 -0.00016 -0.00022 -0.00024 -0.00047 2.17800 A14 2.01671 -0.00001 -0.00013 0.00009 -0.00004 2.01666 A15 2.08779 0.00018 0.00038 0.00026 0.00063 2.08842 A16 2.12590 0.00012 0.00036 0.00003 0.00039 2.12629 A17 2.12598 -0.00001 0.00003 -0.00013 -0.00011 2.12587 A18 2.03130 -0.00011 -0.00039 0.00010 -0.00029 2.03101 A19 2.17849 -0.00017 -0.00021 -0.00028 -0.00050 2.17799 A20 2.01677 -0.00002 -0.00015 0.00008 -0.00007 2.01669 A21 2.08771 0.00019 0.00039 0.00031 0.00070 2.08841 A22 2.12589 0.00012 0.00037 0.00002 0.00038 2.12628 A23 2.12598 -0.00001 0.00002 -0.00010 -0.00009 2.12589 A24 2.03132 -0.00011 -0.00039 0.00008 -0.00031 2.03101 D1 3.11073 -0.00006 0.00154 -0.00553 -0.00399 3.10675 D2 -1.12665 -0.00014 0.00147 -0.00659 -0.00511 -1.13177 D3 0.98142 -0.00001 0.00148 -0.00430 -0.00282 0.97860 D4 1.06559 0.00000 0.00156 -0.00492 -0.00336 1.06223 D5 3.11139 -0.00009 0.00149 -0.00598 -0.00449 3.10690 D6 -1.06373 0.00004 0.00149 -0.00369 -0.00219 -1.06592 D7 -1.06423 0.00007 0.00153 -0.00334 -0.00180 -1.06603 D8 0.98157 -0.00002 0.00146 -0.00439 -0.00293 0.97864 D9 3.08964 0.00011 0.00146 -0.00210 -0.00064 3.08900 D10 2.01093 0.00003 0.00403 -0.00571 -0.00168 2.00925 D11 -1.10783 -0.00012 0.00216 -0.01151 -0.00935 -1.11718 D12 -2.17167 0.00003 0.00430 -0.00515 -0.00085 -2.17252 D13 0.99276 -0.00012 0.00244 -0.01095 -0.00852 0.98425 D14 -0.10620 0.00015 0.00366 -0.00308 0.00058 -0.10562 D15 3.05822 0.00000 0.00179 -0.00888 -0.00709 3.05114 D16 2.01144 0.00003 0.00386 -0.00601 -0.00215 2.00928 D17 -1.10734 -0.00012 0.00202 -0.01187 -0.00986 -1.11719 D18 -0.10515 0.00012 0.00344 -0.00373 -0.00029 -0.10544 D19 3.05926 -0.00003 0.00159 -0.00959 -0.00800 3.05127 D20 -2.17151 0.00005 0.00414 -0.00512 -0.00098 -2.17249 D21 0.99290 -0.00010 0.00230 -0.01098 -0.00868 0.98422 D22 -3.12291 -0.00018 -0.00212 -0.00374 -0.00586 -3.12877 D23 0.01872 0.00001 -0.00158 0.00069 -0.00089 0.01783 D24 -0.00502 -0.00002 -0.00018 0.00228 0.00209 -0.00292 D25 3.13662 0.00016 0.00035 0.00671 0.00706 -3.13951 D26 -3.12278 -0.00018 -0.00211 -0.00393 -0.00605 -3.12883 D27 0.01868 0.00001 -0.00152 0.00062 -0.00090 0.01779 D28 -0.00487 -0.00003 -0.00020 0.00215 0.00195 -0.00293 D29 3.13659 0.00017 0.00039 0.00670 0.00709 -3.13950 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.014130 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-6.694183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059471 0.663590 0.032021 2 6 0 1.593325 -0.794474 0.029697 3 1 0 1.457898 1.183086 -0.835740 4 1 0 1.425163 1.171836 0.916519 5 1 0 1.226954 -1.305687 0.912164 6 1 0 1.195681 -1.310929 -0.840197 7 6 0 -0.448148 0.696662 -0.005491 8 6 0 -1.213328 1.161303 0.959302 9 1 0 -0.899686 0.290515 -0.895093 10 1 0 -2.284260 1.151175 0.887045 11 1 0 -0.799662 1.575639 1.860403 12 6 0 3.101016 -0.827364 -0.006666 13 6 0 3.865387 -1.295391 0.957132 14 1 0 3.553315 -0.418115 -0.894461 15 1 0 4.936376 -1.285022 0.885791 16 1 0 3.450981 -1.712888 1.856436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552726 0.000000 3 H 1.087028 2.162884 0.000000 4 H 1.083689 2.163587 1.752601 0.000000 5 H 2.163505 1.083657 3.049999 2.485443 0.000000 6 H 2.162879 1.086997 2.507765 3.050055 1.752648 7 C 1.508448 2.528308 2.135166 2.141306 2.767212 8 C 2.504633 3.544931 3.218400 2.638860 3.470338 9 H 2.199322 2.871854 2.521588 3.076294 3.215064 10 H 3.485590 4.422247 4.119800 3.709598 4.285491 11 H 2.762461 3.833446 3.538342 2.450270 3.648064 12 C 2.528309 1.508487 2.725639 2.767228 2.141296 13 C 3.544941 2.504660 3.892717 3.470382 2.638836 14 H 2.871883 2.199380 2.637814 3.215062 3.076301 15 H 4.422263 3.485616 4.599461 4.285524 3.709573 16 H 3.833466 2.762488 4.427963 3.648152 2.450257 6 7 8 9 10 6 H 0.000000 7 C 2.725680 0.000000 8 C 3.892744 1.316137 0.000000 9 H 2.637840 1.077141 2.072540 0.000000 10 H 4.599491 2.091533 1.073414 2.415326 0.000000 11 H 4.427970 2.092301 1.074606 3.042089 1.825274 12 C 2.135160 3.862541 4.847830 4.247890 5.806422 13 C 3.218379 4.847836 5.641694 5.352734 6.618819 14 H 2.521606 4.247905 5.352746 4.509032 6.301882 15 H 4.119770 5.806424 6.618820 6.301863 7.620541 16 H 3.538330 4.947314 5.551722 5.523843 6.483484 11 12 13 14 15 11 H 0.000000 12 C 4.947288 0.000000 13 C 5.551703 1.316139 0.000000 14 H 5.523834 1.077144 2.072535 0.000000 15 H 6.483471 2.091525 1.073412 2.415302 0.000000 16 H 5.374235 2.092314 1.074608 3.042095 1.825272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558234 -0.309333 -0.539536 2 6 0 0.558220 -0.309334 0.539579 3 1 0 -0.426013 -1.178165 -1.179283 4 1 0 -0.451237 0.574124 -1.157951 5 1 0 0.451224 0.574177 1.157862 6 1 0 0.426047 -1.178160 1.179294 7 6 0 -1.929243 -0.346273 0.088466 8 6 0 -2.820844 0.618027 0.002487 9 1 0 -2.158025 -1.234976 0.652468 10 1 0 -3.780050 0.546235 0.478918 11 1 0 -2.629716 1.518230 -0.552384 12 6 0 1.929242 -0.346270 -0.088489 13 6 0 2.820848 0.618025 -0.002491 14 1 0 2.158041 -1.234966 -0.652499 15 1 0 3.780056 0.546218 -0.478912 16 1 0 2.629739 1.518229 0.552390 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4073669 1.4224079 1.3777624 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.3018025357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692600966 A.U. after 9 cycles Convg = 0.8924D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193406 -0.000123021 0.000029865 2 6 -0.000150991 0.000163470 0.000041983 3 1 -0.000063639 -0.000040918 0.000084135 4 1 -0.000008795 -0.000050078 -0.000028722 5 1 -0.000000840 0.000026603 -0.000020897 6 1 0.000049846 0.000028233 0.000076628 7 6 -0.000284156 0.000228854 -0.000222495 8 6 0.000066141 0.000082141 -0.000095939 9 1 0.000069993 -0.000102755 0.000087899 10 1 0.000022634 -0.000026482 0.000103147 11 1 -0.000052396 -0.000070678 0.000035258 12 6 0.000270331 -0.000234915 -0.000221538 13 6 -0.000067618 -0.000081907 -0.000096318 14 1 -0.000075096 0.000102744 0.000089302 15 1 -0.000020849 0.000027432 0.000104520 16 1 0.000052027 0.000071276 0.000033171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284156 RMS 0.000113768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000182414 RMS 0.000062147 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.29D-06 DEPred=-6.69D-06 R= 6.41D-01 SS= 1.41D+00 RLast= 2.75D-02 DXNew= 9.7024D-01 8.2565D-02 Trust test= 6.41D-01 RLast= 2.75D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00218 0.00237 0.00529 0.01421 0.01952 Eigenvalues --- 0.03069 0.03069 0.03136 0.03808 0.04248 Eigenvalues --- 0.04439 0.05528 0.05539 0.08321 0.09011 Eigenvalues --- 0.12660 0.12753 0.15489 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16039 0.21538 0.21800 Eigenvalues --- 0.21957 0.22000 0.27994 0.28520 0.29506 Eigenvalues --- 0.31343 0.31351 0.31402 0.32443 0.33864 Eigenvalues --- 0.33875 0.33875 0.33875 0.33948 0.36141 Eigenvalues --- 0.60481 0.65359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.30639800D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70933 0.25692 0.03374 Iteration 1 RMS(Cart)= 0.00093270 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93423 -0.00008 -0.00082 0.00036 -0.00047 2.93376 R2 2.05418 -0.00011 0.00002 -0.00027 -0.00026 2.05393 R3 2.04788 -0.00005 -0.00001 -0.00011 -0.00013 2.04775 R4 2.85055 0.00018 0.00013 0.00055 0.00068 2.85123 R5 2.04782 -0.00003 -0.00001 -0.00005 -0.00007 2.04775 R6 2.05413 -0.00009 -0.00003 -0.00017 -0.00020 2.05393 R7 2.85063 0.00016 0.00012 0.00050 0.00062 2.85124 R8 2.48714 0.00000 0.00017 -0.00022 -0.00005 2.48709 R9 2.03550 -0.00006 0.00004 -0.00021 -0.00017 2.03533 R10 2.02846 -0.00003 -0.00003 -0.00003 -0.00006 2.02840 R11 2.03071 -0.00002 0.00005 -0.00011 -0.00006 2.03065 R12 2.48714 0.00000 0.00017 -0.00022 -0.00005 2.48709 R13 2.03551 -0.00007 0.00004 -0.00023 -0.00018 2.03532 R14 2.02846 -0.00003 -0.00004 -0.00002 -0.00006 2.02840 R15 2.03072 -0.00002 0.00005 -0.00012 -0.00007 2.03065 A1 1.89817 -0.00001 0.00004 0.00000 0.00004 1.89821 A2 1.90245 -0.00005 0.00041 -0.00066 -0.00025 1.90220 A3 1.94355 0.00009 0.00043 -0.00018 0.00025 1.94380 A4 1.87941 0.00002 -0.00007 0.00006 0.00000 1.87940 A5 1.91346 -0.00005 -0.00075 0.00068 -0.00007 1.91339 A6 1.92547 -0.00001 -0.00008 0.00010 0.00002 1.92549 A7 1.90237 -0.00004 0.00037 -0.00050 -0.00013 1.90223 A8 1.89819 -0.00001 -0.00004 0.00007 0.00003 1.89822 A9 1.94351 0.00009 0.00041 -0.00013 0.00028 1.94379 A10 1.87956 0.00001 0.00011 -0.00027 -0.00017 1.87939 A11 1.92544 -0.00001 -0.00013 0.00017 0.00005 1.92548 A12 1.91344 -0.00005 -0.00072 0.00065 -0.00007 1.91337 A13 2.17800 -0.00009 0.00008 -0.00049 -0.00041 2.17759 A14 2.01666 -0.00001 -0.00002 -0.00012 -0.00014 2.01652 A15 2.08842 0.00010 -0.00008 0.00060 0.00052 2.08894 A16 2.12629 0.00008 -0.00002 0.00048 0.00046 2.12675 A17 2.12587 0.00001 0.00004 0.00002 0.00006 2.12594 A18 2.03101 -0.00009 -0.00002 -0.00050 -0.00051 2.03050 A19 2.17799 -0.00009 0.00009 -0.00050 -0.00041 2.17758 A20 2.01669 -0.00001 -0.00002 -0.00015 -0.00017 2.01652 A21 2.08841 0.00010 -0.00010 0.00064 0.00054 2.08895 A22 2.12628 0.00008 -0.00001 0.00048 0.00047 2.12675 A23 2.12589 0.00001 0.00003 0.00002 0.00005 2.12594 A24 2.03101 -0.00009 -0.00001 -0.00050 -0.00051 2.03049 D1 3.10675 0.00001 0.00157 -0.00197 -0.00040 3.10635 D2 -1.13177 0.00000 0.00188 -0.00254 -0.00066 -1.13243 D3 0.97860 -0.00001 0.00121 -0.00177 -0.00055 0.97805 D4 1.06223 0.00002 0.00139 -0.00168 -0.00029 1.06194 D5 3.10690 0.00000 0.00170 -0.00225 -0.00055 3.10635 D6 -1.06592 -0.00001 0.00104 -0.00147 -0.00044 -1.06636 D7 -1.06603 0.00000 0.00093 -0.00124 -0.00031 -1.06635 D8 0.97864 -0.00002 0.00124 -0.00181 -0.00057 0.97807 D9 3.08900 -0.00002 0.00058 -0.00104 -0.00046 3.08854 D10 2.00925 -0.00004 0.00156 -0.00133 0.00024 2.00948 D11 -1.11718 0.00004 0.00329 -0.00033 0.00296 -1.11422 D12 -2.17252 -0.00002 0.00139 -0.00100 0.00040 -2.17212 D13 0.98425 0.00006 0.00312 0.00000 0.00312 0.98737 D14 -0.10562 -0.00004 0.00081 -0.00044 0.00037 -0.10526 D15 3.05114 0.00004 0.00254 0.00055 0.00309 3.05423 D16 2.00928 -0.00004 0.00165 -0.00147 0.00018 2.00947 D17 -1.11719 0.00004 0.00340 -0.00044 0.00297 -1.11423 D18 -0.10544 -0.00004 0.00100 -0.00087 0.00013 -0.10531 D19 3.05127 0.00004 0.00275 0.00017 0.00292 3.05418 D20 -2.17249 -0.00002 0.00139 -0.00104 0.00035 -2.17214 D21 0.98422 0.00006 0.00314 0.00000 0.00314 0.98736 D22 -3.12877 0.00010 0.00114 0.00108 0.00222 -3.12655 D23 0.01783 -0.00003 -0.00016 0.00010 -0.00006 0.01777 D24 -0.00292 0.00002 -0.00066 0.00004 -0.00062 -0.00354 D25 -3.13951 -0.00011 -0.00196 -0.00093 -0.00289 3.14078 D26 -3.12883 0.00010 0.00119 0.00107 0.00227 -3.12656 D27 0.01779 -0.00003 -0.00014 0.00015 0.00000 0.01779 D28 -0.00293 0.00002 -0.00062 -0.00001 -0.00063 -0.00356 D29 -3.13950 -0.00011 -0.00196 -0.00094 -0.00290 3.14079 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-1.323157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059562 0.663501 0.031844 2 6 0 1.593270 -0.794354 0.029524 3 1 0 1.458198 1.183044 -0.835623 4 1 0 1.425216 1.171420 0.916465 5 1 0 1.226891 -1.305386 0.912050 6 1 0 1.195374 -1.310873 -0.840088 7 6 0 -0.448398 0.697024 -0.005989 8 6 0 -1.213182 1.162152 0.958850 9 1 0 -0.899778 0.288489 -0.894465 10 1 0 -2.284168 1.150892 0.888079 11 1 0 -0.799242 1.576374 1.859840 12 6 0 3.101267 -0.827740 -0.007177 13 6 0 3.865245 -1.296212 0.956683 14 1 0 3.553380 -0.416116 -0.893851 15 1 0 4.936291 -1.284711 0.886842 16 1 0 3.450559 -1.713569 1.855880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552479 0.000000 3 H 1.086892 2.162597 0.000000 4 H 1.083623 2.163140 1.752437 0.000000 5 H 2.163163 1.083623 3.049614 2.484737 0.000000 6 H 2.162606 1.086893 2.507732 3.049604 1.752429 7 C 1.508808 2.528612 2.135326 2.141589 2.767495 8 C 2.504667 3.545100 3.218205 2.638754 3.470574 9 H 2.199477 2.870817 2.522647 3.076464 3.213511 10 H 3.485860 4.422174 4.120375 3.709549 4.285022 11 H 2.762256 3.833343 3.537833 2.449930 3.648021 12 C 2.528613 1.508813 2.725665 2.767472 2.141591 13 C 3.545089 2.504667 3.892678 3.470528 2.638748 14 H 2.870821 2.199481 2.636379 3.213502 3.076464 15 H 4.422168 3.485862 4.599329 4.284986 3.709543 16 H 3.833332 2.762256 4.427647 3.647969 2.449925 6 7 8 9 10 6 H 0.000000 7 C 2.725685 0.000000 8 C 3.892707 1.316113 0.000000 9 H 2.636395 1.077049 2.072748 0.000000 10 H 4.599355 2.091747 1.073381 2.416141 0.000000 11 H 4.427674 2.092287 1.074574 3.042195 1.824927 12 C 2.135319 3.863293 4.848438 4.247542 5.806839 13 C 3.218200 4.848427 5.642161 5.351960 6.618785 14 H 2.522632 4.247542 5.351966 4.508557 6.301409 15 H 4.120367 5.806832 6.618787 6.301405 7.620183 16 H 3.537834 4.947664 5.552019 5.522506 6.482968 11 12 13 14 15 11 H 0.000000 12 C 4.947675 0.000000 13 C 5.552016 1.316113 0.000000 14 H 5.522513 1.077047 2.072752 0.000000 15 H 6.482967 2.091746 1.073382 2.416146 0.000000 16 H 5.374435 2.092291 1.074573 3.042199 1.824926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558189 -0.309254 -0.539418 2 6 0 0.558190 -0.309272 0.539418 3 1 0 -0.425889 -1.177781 -1.179333 4 1 0 -0.451170 0.574337 -1.157521 5 1 0 0.451193 0.574286 1.157573 6 1 0 0.425907 -1.177826 1.179303 7 6 0 -1.929615 -0.346529 0.088516 8 6 0 -2.821084 0.617818 0.002067 9 1 0 -2.157135 -1.234112 0.654612 10 1 0 -3.779781 0.547504 0.479668 11 1 0 -2.629738 1.517920 -0.552831 12 6 0 1.929618 -0.346531 -0.088526 13 6 0 2.821075 0.617824 -0.002062 14 1 0 2.157136 -1.234101 -0.654642 15 1 0 3.779775 0.547525 -0.479662 16 1 0 2.629730 1.517912 0.552860 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4087566 1.4221830 1.3775912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2966560498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602322 A.U. after 8 cycles Convg = 0.5521D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060906 -0.000011813 0.000012923 2 6 -0.000057102 0.000006540 0.000007014 3 1 -0.000026519 0.000011499 0.000004415 4 1 -0.000024394 0.000011367 0.000003191 5 1 0.000023572 -0.000008095 0.000004237 6 1 0.000025405 -0.000010007 0.000004543 7 6 -0.000021895 0.000008510 -0.000037187 8 6 0.000019694 -0.000023122 -0.000004452 9 1 0.000017724 0.000000073 -0.000000690 10 1 -0.000001542 0.000010050 0.000014918 11 1 -0.000006088 0.000013618 0.000008364 12 6 0.000017927 -0.000007867 -0.000032956 13 6 -0.000017283 0.000021987 -0.000006805 14 1 -0.000016903 -0.000000025 -0.000001351 15 1 0.000001159 -0.000009638 0.000015286 16 1 0.000005339 -0.000013076 0.000008549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060906 RMS 0.000019017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032370 RMS 0.000012430 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.36D-06 DEPred=-1.32D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 9.43D-03 DXNew= 9.7024D-01 2.8279D-02 Trust test= 1.03D+00 RLast= 9.43D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00237 0.00514 0.01422 0.01930 Eigenvalues --- 0.03069 0.03069 0.03136 0.04041 0.04247 Eigenvalues --- 0.04463 0.05525 0.05593 0.08799 0.09015 Eigenvalues --- 0.12663 0.12705 0.14334 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16038 0.20898 0.21894 Eigenvalues --- 0.21957 0.22001 0.28516 0.28636 0.29260 Eigenvalues --- 0.31339 0.31349 0.31392 0.32561 0.33822 Eigenvalues --- 0.33875 0.33875 0.33875 0.33953 0.36421 Eigenvalues --- 0.60481 0.65433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.99984620D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01926 -0.02113 -0.00103 0.00291 Iteration 1 RMS(Cart)= 0.00031074 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93376 0.00001 -0.00004 0.00002 -0.00003 2.93373 R2 2.05393 -0.00001 -0.00001 -0.00002 -0.00003 2.05390 R3 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04775 R4 2.85123 -0.00001 0.00003 0.00001 0.00004 2.85127 R5 2.04775 0.00000 -0.00001 0.00001 0.00000 2.04775 R6 2.05393 -0.00001 -0.00001 -0.00002 -0.00003 2.05390 R7 2.85124 -0.00001 0.00003 0.00000 0.00003 2.85127 R8 2.48709 0.00001 0.00000 0.00002 0.00002 2.48711 R9 2.03533 -0.00001 -0.00001 -0.00002 -0.00003 2.03530 R10 2.02840 0.00000 0.00000 0.00001 0.00000 2.02840 R11 2.03065 0.00001 0.00000 0.00004 0.00003 2.03068 R12 2.48709 0.00001 0.00000 0.00002 0.00002 2.48711 R13 2.03532 -0.00001 -0.00001 -0.00002 -0.00002 2.03530 R14 2.02840 0.00000 0.00000 0.00001 0.00000 2.02840 R15 2.03065 0.00001 0.00000 0.00004 0.00003 2.03068 A1 1.89821 0.00002 0.00001 0.00018 0.00018 1.89839 A2 1.90220 0.00002 0.00000 0.00016 0.00017 1.90237 A3 1.94380 0.00000 0.00001 -0.00003 -0.00001 1.94378 A4 1.87940 0.00000 -0.00001 0.00005 0.00004 1.87945 A5 1.91339 -0.00002 -0.00001 -0.00021 -0.00023 1.91316 A6 1.92549 -0.00001 -0.00001 -0.00014 -0.00014 1.92535 A7 1.90223 0.00001 0.00001 0.00014 0.00014 1.90237 A8 1.89822 0.00002 0.00000 0.00017 0.00018 1.89839 A9 1.94379 0.00000 0.00001 -0.00002 -0.00001 1.94378 A10 1.87939 0.00000 -0.00001 0.00005 0.00004 1.87943 A11 1.92548 -0.00001 -0.00001 -0.00013 -0.00014 1.92535 A12 1.91337 -0.00002 -0.00001 -0.00019 -0.00020 1.91316 A13 2.17759 -0.00003 -0.00001 -0.00016 -0.00018 2.17741 A14 2.01652 0.00000 -0.00001 -0.00004 -0.00004 2.01648 A15 2.08894 0.00003 0.00002 0.00020 0.00022 2.08916 A16 2.12675 0.00002 0.00002 0.00012 0.00014 2.12689 A17 2.12594 0.00000 0.00000 0.00002 0.00002 2.12596 A18 2.03050 -0.00002 -0.00002 -0.00015 -0.00017 2.03033 A19 2.17758 -0.00003 -0.00001 -0.00016 -0.00017 2.17741 A20 2.01652 0.00000 -0.00001 -0.00004 -0.00005 2.01647 A21 2.08895 0.00003 0.00002 0.00020 0.00021 2.08916 A22 2.12675 0.00002 0.00002 0.00013 0.00015 2.12689 A23 2.12594 0.00000 0.00000 0.00002 0.00002 2.12596 A24 2.03049 -0.00002 -0.00002 -0.00014 -0.00016 2.03033 D1 3.10635 0.00000 0.00004 -0.00054 -0.00050 3.10584 D2 -1.13243 0.00002 0.00003 -0.00030 -0.00027 -1.13270 D3 0.97805 0.00001 0.00003 -0.00045 -0.00042 0.97763 D4 1.06194 -0.00002 0.00004 -0.00078 -0.00075 1.06119 D5 3.10635 0.00000 0.00003 -0.00055 -0.00052 3.10583 D6 -1.06636 -0.00001 0.00003 -0.00069 -0.00066 -1.06702 D7 -1.06635 -0.00001 0.00003 -0.00070 -0.00067 -1.06702 D8 0.97807 0.00001 0.00003 -0.00047 -0.00044 0.97762 D9 3.08854 -0.00001 0.00003 -0.00061 -0.00059 3.08795 D10 2.00948 0.00000 0.00010 -0.00011 -0.00001 2.00948 D11 -1.11422 0.00000 0.00012 -0.00002 0.00010 -1.11411 D12 -2.17212 0.00001 0.00011 -0.00004 0.00007 -2.17205 D13 0.98737 0.00001 0.00013 0.00004 0.00018 0.98754 D14 -0.10526 -0.00001 0.00009 -0.00020 -0.00011 -0.10537 D15 3.05423 -0.00001 0.00011 -0.00011 0.00000 3.05423 D16 2.00947 0.00000 0.00010 -0.00009 0.00001 2.00947 D17 -1.11423 0.00000 0.00012 -0.00002 0.00011 -1.11412 D18 -0.10531 -0.00001 0.00008 -0.00015 -0.00007 -0.10538 D19 3.05418 -0.00001 0.00011 -0.00008 0.00003 3.05421 D20 -2.17214 0.00001 0.00010 -0.00002 0.00009 -2.17205 D21 0.98736 0.00001 0.00013 0.00006 0.00018 0.98754 D22 -3.12655 0.00000 0.00000 -0.00005 -0.00005 -3.12660 D23 0.01777 0.00001 -0.00004 0.00026 0.00023 0.01800 D24 -0.00354 0.00000 -0.00002 -0.00014 -0.00017 -0.00371 D25 3.14078 0.00001 -0.00006 0.00017 0.00011 3.14089 D26 -3.12656 0.00000 0.00001 -0.00004 -0.00004 -3.12660 D27 0.01779 0.00001 -0.00003 0.00024 0.00021 0.01799 D28 -0.00356 0.00000 -0.00002 -0.00012 -0.00014 -0.00370 D29 3.14079 0.00001 -0.00006 0.00016 0.00010 3.14089 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.066458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7594 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9881 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3713 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.682 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.629 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.3224 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.9899 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7599 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.371 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6812 -DE/DX = 0.0 ! ! A11 A(5,2,12) 110.3221 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.6279 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7667 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5381 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6873 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8538 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8071 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3389 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7662 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5382 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6878 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8537 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8075 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3387 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.9805 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.8834 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 56.0379 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 60.8448 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.9809 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -61.0978 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -61.0971 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 56.039 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 176.9603 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 115.1349 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -63.84 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -124.4532 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 56.5719 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -6.0309 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 174.9943 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 115.1339 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -63.8404 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -6.0338 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 174.9919 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -124.4544 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 56.5713 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.1382 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.0183 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.2029 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9536 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.1386 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.0192 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2039 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059562 0.663501 0.031844 2 6 0 1.593270 -0.794354 0.029524 3 1 0 1.458198 1.183044 -0.835623 4 1 0 1.425216 1.171420 0.916465 5 1 0 1.226891 -1.305386 0.912050 6 1 0 1.195374 -1.310873 -0.840088 7 6 0 -0.448398 0.697024 -0.005989 8 6 0 -1.213182 1.162152 0.958850 9 1 0 -0.899778 0.288489 -0.894465 10 1 0 -2.284168 1.150892 0.888079 11 1 0 -0.799242 1.576374 1.859840 12 6 0 3.101267 -0.827740 -0.007177 13 6 0 3.865245 -1.296212 0.956683 14 1 0 3.553380 -0.416116 -0.893851 15 1 0 4.936291 -1.284711 0.886842 16 1 0 3.450559 -1.713569 1.855880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552479 0.000000 3 H 1.086892 2.162597 0.000000 4 H 1.083623 2.163140 1.752437 0.000000 5 H 2.163163 1.083623 3.049614 2.484737 0.000000 6 H 2.162606 1.086893 2.507732 3.049604 1.752429 7 C 1.508808 2.528612 2.135326 2.141589 2.767495 8 C 2.504667 3.545100 3.218205 2.638754 3.470574 9 H 2.199477 2.870817 2.522647 3.076464 3.213511 10 H 3.485860 4.422174 4.120375 3.709549 4.285022 11 H 2.762256 3.833343 3.537833 2.449930 3.648021 12 C 2.528613 1.508813 2.725665 2.767472 2.141591 13 C 3.545089 2.504667 3.892678 3.470528 2.638748 14 H 2.870821 2.199481 2.636379 3.213502 3.076464 15 H 4.422168 3.485862 4.599329 4.284986 3.709543 16 H 3.833332 2.762256 4.427647 3.647969 2.449925 6 7 8 9 10 6 H 0.000000 7 C 2.725685 0.000000 8 C 3.892707 1.316113 0.000000 9 H 2.636395 1.077049 2.072748 0.000000 10 H 4.599355 2.091747 1.073381 2.416141 0.000000 11 H 4.427674 2.092287 1.074574 3.042195 1.824927 12 C 2.135319 3.863293 4.848438 4.247542 5.806839 13 C 3.218200 4.848427 5.642161 5.351960 6.618785 14 H 2.522632 4.247542 5.351966 4.508557 6.301409 15 H 4.120367 5.806832 6.618787 6.301405 7.620183 16 H 3.537834 4.947664 5.552019 5.522506 6.482968 11 12 13 14 15 11 H 0.000000 12 C 4.947675 0.000000 13 C 5.552016 1.316113 0.000000 14 H 5.522513 1.077047 2.072752 0.000000 15 H 6.482967 2.091746 1.073382 2.416146 0.000000 16 H 5.374435 2.092291 1.074573 3.042199 1.824926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558189 -0.309254 -0.539418 2 6 0 0.558190 -0.309272 0.539418 3 1 0 -0.425889 -1.177781 -1.179333 4 1 0 -0.451170 0.574337 -1.157521 5 1 0 0.451193 0.574286 1.157573 6 1 0 0.425907 -1.177826 1.179303 7 6 0 -1.929615 -0.346529 0.088516 8 6 0 -2.821084 0.617818 0.002067 9 1 0 -2.157135 -1.234112 0.654612 10 1 0 -3.779781 0.547504 0.479668 11 1 0 -2.629738 1.517920 -0.552831 12 6 0 1.929618 -0.346531 -0.088526 13 6 0 2.821075 0.617824 -0.002062 14 1 0 2.157136 -1.234101 -0.654642 15 1 0 3.779775 0.547525 -0.479662 16 1 0 2.629730 1.517912 0.552860 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4087566 1.4221830 1.3775912 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75534 -0.66086 -0.63385 -0.60302 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51604 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46336 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19670 0.27885 0.29814 0.30480 Alpha virt. eigenvalues -- 0.30704 0.33668 0.35887 0.36284 0.36848 Alpha virt. eigenvalues -- 0.38330 0.39354 0.43973 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60498 0.60501 0.86228 0.89316 0.93995 Alpha virt. eigenvalues -- 0.94999 0.97508 0.99924 1.01451 1.01998 Alpha virt. eigenvalues -- 1.08620 1.10570 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16566 1.19381 1.28794 1.31661 1.34271 Alpha virt. eigenvalues -- 1.36628 1.38629 1.39101 1.41119 1.41355 Alpha virt. eigenvalues -- 1.45481 1.47137 1.62026 1.64196 1.73416 Alpha virt. eigenvalues -- 1.73443 1.79843 1.99833 2.14833 2.23393 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464866 0.233694 0.385491 0.389208 -0.042681 -0.050102 2 C 0.233694 5.464867 -0.050103 -0.042685 0.389209 0.385489 3 H 0.385491 -0.050103 0.512178 -0.022518 0.003076 -0.000971 4 H 0.389208 -0.042685 -0.022518 0.488044 -0.001117 0.003076 5 H -0.042681 0.389209 0.003076 -0.001117 0.488042 -0.022519 6 H -0.050102 0.385489 -0.000971 0.003076 -0.022519 0.512183 7 C 0.272586 -0.081859 -0.048080 -0.047361 0.000413 0.000345 8 C -0.079733 0.000816 0.000964 0.001735 0.000844 0.000192 9 H -0.040294 -0.000070 -0.000488 0.002134 0.000191 0.001576 10 H 0.002630 -0.000068 -0.000062 0.000057 -0.000009 0.000000 11 H -0.001866 0.000054 0.000057 0.002198 0.000055 0.000004 12 C -0.081860 0.272588 0.000345 0.000413 -0.047360 -0.048082 13 C 0.000816 -0.079735 0.000192 0.000844 0.001735 0.000964 14 H -0.000069 -0.040294 0.001576 0.000191 0.002134 -0.000488 15 H -0.000068 0.002630 0.000000 -0.000009 0.000057 -0.000062 16 H 0.000054 -0.001866 0.000004 0.000055 0.002198 0.000057 7 8 9 10 11 12 1 C 0.272586 -0.079733 -0.040294 0.002630 -0.001866 -0.081860 2 C -0.081859 0.000816 -0.000070 -0.000068 0.000054 0.272588 3 H -0.048080 0.000964 -0.000488 -0.000062 0.000057 0.000345 4 H -0.047361 0.001735 0.002134 0.000057 0.002198 0.000413 5 H 0.000413 0.000844 0.000191 -0.000009 0.000055 -0.047360 6 H 0.000345 0.000192 0.001576 0.000000 0.000004 -0.048082 7 C 5.269440 0.545283 0.397891 -0.051342 -0.054733 0.004569 8 C 0.545283 5.194372 -0.040771 0.396094 0.399767 -0.000035 9 H 0.397891 -0.040771 0.460100 -0.002134 0.002314 -0.000063 10 H -0.051342 0.396094 -0.002134 0.466452 -0.021604 0.000001 11 H -0.054733 0.399767 0.002314 -0.021604 0.468179 -0.000002 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 5.269441 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545282 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397892 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051343 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054732 13 14 15 16 1 C 0.000816 -0.000069 -0.000068 0.000054 2 C -0.079735 -0.040294 0.002630 -0.001866 3 H 0.000192 0.001576 0.000000 0.000004 4 H 0.000844 0.000191 -0.000009 0.000055 5 H 0.001735 0.002134 0.000057 0.002198 6 H 0.000964 -0.000488 -0.000062 0.000057 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545282 0.397892 -0.051343 -0.054732 13 C 5.194373 -0.040770 0.396093 0.399767 14 H -0.040770 0.460098 -0.002134 0.002314 15 H 0.396093 -0.002134 0.466454 -0.021604 16 H 0.399767 0.002314 -0.021604 0.468178 Mulliken atomic charges: 1 1 C -0.452671 2 C -0.452669 3 H 0.218341 4 H 0.225735 5 H 0.225734 6 H 0.218338 7 C -0.207052 8 C -0.419525 9 H 0.219612 10 H 0.209986 11 H 0.205575 12 C -0.207054 13 C -0.419524 14 H 0.219613 15 H 0.209985 16 H 0.205576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 2 C -0.008596 7 C 0.012560 8 C -0.003964 12 C 0.012559 13 C -0.003963 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1940 YY= -37.1318 ZZ= -40.7033 XY= 0.0000 XZ= -1.8725 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1843 YY= 1.8779 ZZ= -1.6936 XY= 0.0000 XZ= -1.8725 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0815 ZZZ= 0.0001 XYY= 0.0000 XXY= 4.8084 XXZ= 0.0002 XZZ= 0.0002 YZZ= -0.7230 YYZ= 0.0000 XYZ= 5.0212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2271 YYYY= -120.6994 ZZZZ= -94.9240 XXXY= 0.0005 XXXZ= -41.6025 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -1.2412 ZZZY= 0.0003 XXYY= -185.2403 XXZZ= -198.6759 YYZZ= -33.6551 XXYZ= 0.0003 YYXZ= 1.9403 ZZXY= 0.0000 N-N= 2.132966560498D+02 E-N=-9.647739045393D+02 KE= 2.312828689752D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||hexadiene app 120||0,1|C,1.0595622966,0.66350 12648,0.0318440103|C,1.5932696253,-0.7943543826,0.0295238324|H,1.45819 82377,1.1830441766,-0.8356226189|H,1.4252155713,1.1714198501,0.9164649 545|H,1.226890622,-1.3053856375,0.9120495992|H,1.1953738375,-1.3108732 978,-0.8400877211|C,-0.4483983121,0.6970235293,-0.0059891336|C,-1.2131 820353,1.1621517239,0.9588499868|H,-0.8997783187,0.2884885111,-0.89446 5112|H,-2.2841682994,1.1508923219,0.888079043|H,-0.7992420368,1.576373 9953,1.8598397395|C,3.1012671248,-0.8277398528,-0.0071768811|C,3.86524 51007,-1.296211585,0.9566828604|H,3.5533801323,-0.4161162026,-0.893850 749|H,4.9362906717,-1.2847108042,0.8868415598|H,3.4505590624,-1.713569 3907,1.8558800899||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926023| RMSD=5.521e-009|RMSF=1.902e-005|Dipole=0.0000358,0.0001319,-0.079517|Q uadrupole=0.742529,-2.138701,1.396172,0.4213833,0.0004429,-0.0059972|P G=C01 [X(C6H10)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:50:31 2013.