Entering Link 1 = C:\G03W\l1.exe PID= 3944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 12-Nov-2010 ****************************************** %chk=chair_ts_exercise_c.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- chair_ts_exercise_c ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 1 B8 4 A7 6 D6 0 H 9 B9 1 A8 4 D7 0 H 9 B10 1 A9 4 D8 0 C 9 B11 1 A10 4 D9 0 H 12 B12 9 A11 1 D10 0 C 12 B13 9 A12 1 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07398 B2 1.07223 B3 1.38855 B4 1.07564 B5 1.38855 B6 1.07398 B7 1.07223 B8 3.23883 B9 1.07398 B10 1.07223 B11 1.38855 B12 1.07564 B13 1.38855 B14 1.07398 B15 1.07223 A1 117.45912 A2 121.41968 A3 117.84732 A4 124.30536 A5 121.1212 A6 121.41968 A7 52.91309 A8 84.5152 A9 134.55183 A10 54.20314 A11 117.84732 A12 124.30536 A13 121.1212 A14 121.41968 D1 -180. D2 0. D3 180. D4 0. D5 180. D6 -55.88676 D7 -45.22347 D8 78.52306 D9 179.5904 D10 -124.96232 D11 55.03768 D12 0. D13 -180. The following ModRedundant input section has been read: B 1 14 F B 6 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,12) 2.6753 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 Frozen ! ! R6 R(1,15) 2.2464 estimate D2E/DX2 ! ! R7 R(1,16) 2.5731 estimate D2E/DX2 ! ! R8 R(2,12) 2.4957 estimate D2E/DX2 ! ! R9 R(2,14) 2.2593 estimate D2E/DX2 ! ! R10 R(3,14) 2.5192 estimate D2E/DX2 ! ! R11 R(4,5) 1.0756 estimate D2E/DX2 ! ! R12 R(4,6) 1.3885 estimate D2E/DX2 ! ! R13 R(4,9) 2.6446 estimate D2E/DX2 ! ! R14 R(4,10) 2.4467 estimate D2E/DX2 ! ! R15 R(4,12) 2.7416 estimate D2E/DX2 ! ! R16 R(4,14) 2.7254 estimate D2E/DX2 ! ! R17 R(4,15) 2.5381 estimate D2E/DX2 ! ! R18 R(6,7) 1.074 estimate D2E/DX2 ! ! R19 R(6,8) 1.0722 estimate D2E/DX2 ! ! R20 R(6,9) 2.1713 Frozen ! ! R21 R(6,10) 2.2348 estimate D2E/DX2 ! ! R22 R(6,11) 2.4828 estimate D2E/DX2 ! ! R23 R(6,12) 2.7118 estimate D2E/DX2 ! ! R24 R(7,9) 2.2546 estimate D2E/DX2 ! ! R25 R(7,12) 2.5368 estimate D2E/DX2 ! ! R26 R(8,9) 2.5227 estimate D2E/DX2 ! ! R27 R(9,10) 1.074 estimate D2E/DX2 ! ! R28 R(9,11) 1.0722 estimate D2E/DX2 ! ! R29 R(9,12) 1.3885 estimate D2E/DX2 ! ! R30 R(12,13) 1.0756 estimate D2E/DX2 ! ! R31 R(12,14) 1.3885 estimate D2E/DX2 ! ! R32 R(14,15) 1.074 estimate D2E/DX2 ! ! R33 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.4197 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.1212 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.4197 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A11 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A12 A(11,9,12) 121.4197 estimate D2E/DX2 ! ! A13 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A14 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A16 A(12,14,15) 121.1212 estimate D2E/DX2 ! ! A17 A(12,14,16) 121.4197 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D14 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D16 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073983 3 1 0 0.951429 0.000000 -0.494420 4 6 0 -1.188704 0.000000 -0.717672 5 1 0 -1.127275 0.000000 -1.791559 6 6 0 -2.451491 0.000000 -0.140231 7 1 0 -2.573958 0.000000 0.926747 8 1 0 -3.340334 0.000000 -0.739918 9 6 0 -2.420923 2.139115 0.231003 10 1 0 -2.402059 2.120983 -0.842661 11 1 0 -3.380863 2.140070 0.708687 12 6 0 -1.245043 2.160467 0.969188 13 1 0 -1.325323 2.178121 2.041686 14 6 0 0.027657 2.160530 0.413937 15 1 0 0.168845 2.143468 -0.650589 16 1 0 0.905805 2.177561 1.028944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 2.735712 2.578166 3.801061 2.150126 3.079299 8 H 3.421302 3.801061 4.298778 2.151745 2.450220 9 C 3.238834 3.338757 4.058917 2.644648 3.215602 10 H 3.313387 3.733896 3.983179 2.446716 2.650292 11 H 4.063542 4.017907 4.979570 3.379343 3.988708 12 C 2.675271 2.495743 3.410902 2.741585 3.507594 13 H 3.266370 2.727112 4.044705 3.518086 4.413298 14 C 2.200000 2.259274 2.519198 2.725429 3.296357 15 H 2.246382 2.756286 2.287200 2.538089 2.752489 16 H 2.573127 2.358873 2.657911 3.489900 4.102490 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 2.171304 2.254616 2.522660 0.000000 10 H 2.234820 2.767476 2.321526 1.073983 0.000000 11 H 2.482799 2.297508 2.584569 1.072225 1.834422 12 C 2.711816 2.536817 3.461056 1.388549 2.150126 13 H 3.282259 2.747069 4.067161 2.116703 3.079299 14 C 3.334841 3.420419 4.164449 2.455498 2.735712 15 H 3.423606 3.821703 4.113000 2.735712 2.578166 16 H 4.168954 4.106211 5.089237 3.421302 3.801061 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 3.801061 2.150126 3.079299 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072225 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223115 1.585159 0.288991 2 1 0 -0.201679 1.383515 1.254563 3 1 0 -0.081430 2.485749 -0.206849 4 6 0 1.131801 0.710697 -0.292108 5 1 0 1.524269 0.964476 -1.260908 6 6 0 1.567169 -0.469823 0.295170 7 1 0 1.209519 -0.774126 1.261050 8 1 0 2.271572 -1.111856 -0.196031 9 6 0 -0.206847 -1.570110 -0.302154 10 1 0 0.221562 -1.343554 -1.260579 11 1 0 0.108073 -2.475256 0.178683 12 6 0 -1.132988 -0.720933 0.288802 13 1 0 -1.528292 -0.999175 1.249699 14 6 0 -1.582391 0.463806 -0.279089 15 1 0 -1.222700 0.791970 -1.236361 16 1 0 -2.300057 1.085471 0.219063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4803788 3.9661536 2.4200937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5004639329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.574448438 A.U. after 13 cycles Convg = 0.9579D-08 -V/T = 2.0017 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17332 -11.17171 -11.16955 -11.16840 -11.15726 Alpha occ. eigenvalues -- -11.15689 -1.09834 -1.03006 -0.95559 -0.87200 Alpha occ. eigenvalues -- -0.76788 -0.75014 -0.65819 -0.64057 -0.61593 Alpha occ. eigenvalues -- -0.58283 -0.54116 -0.52077 -0.50939 -0.50017 Alpha occ. eigenvalues -- -0.46794 -0.30448 -0.27674 Alpha virt. eigenvalues -- 0.13603 0.17842 0.27123 0.28173 0.28994 Alpha virt. eigenvalues -- 0.29438 0.32718 0.35657 0.36940 0.37190 Alpha virt. eigenvalues -- 0.38645 0.39396 0.41717 0.53032 0.55486 Alpha virt. eigenvalues -- 0.58061 0.59699 0.87704 0.90188 0.92689 Alpha virt. eigenvalues -- 0.92951 0.98213 1.01262 1.01829 1.05978 Alpha virt. eigenvalues -- 1.06238 1.07867 1.12838 1.17577 1.18502 Alpha virt. eigenvalues -- 1.22421 1.28849 1.31204 1.31867 1.34290 Alpha virt. eigenvalues -- 1.36553 1.37160 1.41556 1.42348 1.43021 Alpha virt. eigenvalues -- 1.48857 1.55465 1.63541 1.64472 1.72079 Alpha virt. eigenvalues -- 1.75018 1.84222 2.07702 2.20013 2.26749 Alpha virt. eigenvalues -- 2.67943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.366223 0.402558 0.392600 0.453603 -0.038256 -0.092721 2 H 0.402558 0.451688 -0.020436 -0.050018 0.001810 0.001701 3 H 0.392600 -0.020436 0.457936 -0.046997 -0.001287 0.002341 4 C 0.453603 -0.050018 -0.046997 5.320817 0.404512 0.439996 5 H -0.038256 0.001810 -0.001287 0.404512 0.453561 -0.039314 6 C -0.092721 0.001701 0.002341 0.439996 -0.039314 5.370084 7 H 0.001738 0.001300 0.000001 -0.049277 0.001805 0.400793 8 H 0.002326 0.000002 -0.000044 -0.046856 -0.001239 0.391864 9 C -0.016042 0.000534 0.000115 -0.053409 0.000262 0.047665 10 H 0.000581 0.000036 -0.000003 -0.009642 0.000590 -0.021406 11 H 0.000120 -0.000003 0.000000 0.001179 -0.000012 -0.006321 12 C -0.048236 -0.008261 0.001044 -0.058124 0.000334 -0.043863 13 H 0.000326 0.000465 -0.000010 0.000300 0.000002 0.000239 14 C 0.038386 -0.018219 -0.005371 -0.041654 0.000289 -0.012000 15 H -0.018346 0.001330 -0.001209 -0.007259 0.000500 0.000385 16 H -0.004035 -0.000864 -0.000241 0.000979 -0.000008 0.000053 7 8 9 10 11 12 1 C 0.001738 0.002326 -0.016042 0.000581 0.000120 -0.048236 2 H 0.001300 0.000002 0.000534 0.000036 -0.000003 -0.008261 3 H 0.000001 -0.000044 0.000115 -0.000003 0.000000 0.001044 4 C -0.049277 -0.046856 -0.053409 -0.009642 0.001179 -0.058124 5 H 0.001805 -0.001239 0.000262 0.000590 -0.000012 0.000334 6 C 0.400793 0.391864 0.047665 -0.021406 -0.006321 -0.043863 7 H 0.449306 -0.020234 -0.019176 0.001555 -0.001208 -0.006997 8 H -0.020234 0.455787 -0.005650 -0.000963 -0.000350 0.001082 9 C -0.019176 -0.005650 5.379628 0.402937 0.392296 0.442126 10 H 0.001555 -0.000963 0.402937 0.453279 -0.020248 -0.049716 11 H -0.001208 -0.000350 0.392296 -0.020248 0.456536 -0.046661 12 C -0.006997 0.001082 0.442126 -0.049716 -0.046661 5.315336 13 H 0.000550 -0.000009 -0.038829 0.001813 -0.001265 0.404634 14 C 0.000424 0.000060 -0.092575 0.001745 0.002334 0.450947 15 H 0.000026 -0.000001 0.001758 0.001297 0.000000 -0.049717 16 H 0.000000 0.000000 0.002324 0.000003 -0.000044 -0.046857 13 14 15 16 1 C 0.000326 0.038386 -0.018346 -0.004035 2 H 0.000465 -0.018219 0.001330 -0.000864 3 H -0.000010 -0.005371 -0.001209 -0.000241 4 C 0.000300 -0.041654 -0.007259 0.000979 5 H 0.000002 0.000289 0.000500 -0.000008 6 C 0.000239 -0.012000 0.000385 0.000053 7 H 0.000550 0.000424 0.000026 0.000000 8 H -0.000009 0.000060 -0.000001 0.000000 9 C -0.038829 -0.092575 0.001758 0.002324 10 H 0.001813 0.001745 0.001297 0.000003 11 H -0.001265 0.002334 0.000000 -0.000044 12 C 0.404634 0.450947 -0.049717 -0.046857 13 H 0.453523 -0.038617 0.001802 -0.001276 14 C -0.038617 5.356678 0.401820 0.391904 15 H 0.001802 0.401820 0.450421 -0.020556 16 H -0.001276 0.391904 -0.020556 0.456860 Mulliken atomic charges: 1 1 C -0.440825 2 H 0.236376 3 H 0.221564 4 C -0.258151 5 H 0.216451 6 C -0.439496 7 H 0.239394 8 H 0.224225 9 C -0.443963 10 H 0.238142 11 H 0.223647 12 C -0.257071 13 H 0.216353 14 C -0.436152 15 H 0.237749 16 H 0.221756 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017115 2 H 0.000000 3 H 0.000000 4 C -0.041700 5 H 0.000000 6 C 0.024122 7 H 0.000000 8 H 0.000000 9 C 0.017826 10 H 0.000000 11 H 0.000000 12 C -0.040718 13 H 0.000000 14 C 0.023354 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 576.2965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0259 Y= -0.0313 Z= 0.0087 Tot= 0.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2366 YY= -38.4120 ZZ= -37.6469 XY= -4.9987 XZ= -3.4074 YZ= -2.3386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8047 YY= 1.0198 ZZ= 1.7849 XY= -4.9987 XZ= -3.4074 YZ= -2.3386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1510 YYY= -0.0751 ZZZ= 0.0710 XYY= -0.0022 XXY= -0.1131 XXZ= 0.0751 XZZ= 0.0786 YZZ= 0.0771 YYZ= 0.0555 XYZ= 0.0518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.2219 YYYY= -330.2550 ZZZZ= -89.5579 XXXY= -22.7316 XXXZ= -17.8631 YYYX= -19.1026 YYYZ= -12.8852 ZZZX= -6.9964 ZZZY= -4.8605 XXYY= -120.1708 XXZZ= -76.5357 YYZZ= -71.7847 XXYZ= -2.4609 YYXZ= -5.4904 ZZXY= -2.3359 N-N= 2.305004639329D+02 E-N=-9.991487540346D+02 KE= 2.311775563511D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018000361 0.027829080 0.001663046 2 1 0.001689711 -0.024385495 -0.004923968 3 1 -0.000241982 -0.007525837 0.000194968 4 6 0.006274621 -0.053940122 0.004607057 5 1 -0.000066121 0.001439591 -0.000563283 6 6 0.017516359 0.034468783 0.007367653 7 1 -0.001018534 -0.024868023 -0.004540900 8 1 0.000120358 -0.006712858 0.000221840 9 6 0.013333413 -0.032324643 -0.003757156 10 1 -0.002109465 0.026663947 0.004639919 11 1 0.000107848 0.008987222 -0.000336997 12 6 0.003071188 0.051915924 -0.004320579 13 1 0.000027741 -0.001443599 0.000538612 14 6 -0.021431351 -0.029887975 -0.005186237 15 1 0.000888587 0.024825767 0.004629176 16 1 -0.000162013 0.004958238 -0.000233150 ------------------------------------------------------------------- Cartesian Forces: Max 0.053940122 RMS 0.016961786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019542951 RMS 0.007562660 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02042 0.02107 0.02111 0.02140 0.02174 Eigenvalues --- 0.02240 0.02240 0.02243 0.02290 0.02381 Eigenvalues --- 0.02493 0.02606 0.02742 0.02840 0.09066 Eigenvalues --- 0.11594 0.13036 0.13395 0.14600 0.15711 Eigenvalues --- 0.15734 0.15810 0.16000 0.16000 0.16038 Eigenvalues --- 0.16082 0.33035 0.33192 0.33832 0.33882 Eigenvalues --- 0.35357 0.35605 0.35849 0.36004 0.36526 Eigenvalues --- 0.36526 0.39543 0.40630 0.43417 0.45210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.38662338D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03076465 RMS(Int)= 0.00083333 Iteration 2 RMS(Cart)= 0.00079890 RMS(Int)= 0.00055036 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00055036 Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00747 0.00000 -0.00866 -0.00859 2.02095 R2 2.02621 -0.00230 0.00000 -0.00272 -0.00258 2.02363 R3 2.62398 -0.01900 0.00000 -0.02103 -0.02139 2.60259 R4 5.05553 -0.00125 0.00000 0.03322 0.03325 5.08878 R5 4.15740 -0.00073 0.00000 0.00000 -0.00002 4.15738 R6 4.24505 0.00954 0.00000 0.07341 0.07304 4.31809 R7 4.86250 0.00156 0.00000 0.01539 0.01502 4.87753 R8 4.71627 0.00388 0.00000 0.06849 0.06910 4.78537 R9 4.26941 0.00816 0.00000 0.06350 0.06317 4.33257 R10 4.76059 0.00406 0.00000 0.03626 0.03598 4.79657 R11 2.03267 0.00056 0.00000 0.00061 0.00061 2.03328 R12 2.62398 -0.01563 0.00000 -0.01732 -0.01760 2.60638 R13 4.99766 -0.00050 0.00000 0.03599 0.03598 5.03364 R14 4.62362 0.00560 0.00000 0.07600 0.07663 4.70025 R15 5.18085 0.01344 0.00000 0.07853 0.07881 5.25966 R16 5.15031 -0.00473 0.00000 0.01163 0.01152 5.16183 R17 4.79629 0.00182 0.00000 0.05329 0.05415 4.85044 R18 2.02953 -0.00737 0.00000 -0.00872 -0.00865 2.02088 R19 2.02621 -0.00096 0.00000 -0.00191 -0.00170 2.02451 R20 4.10317 -0.00239 0.00000 0.00000 0.00000 4.10317 R21 4.22320 0.00900 0.00000 0.07046 0.07009 4.29329 R22 4.69181 0.00357 0.00000 0.04142 0.04115 4.73296 R23 5.12459 -0.00454 0.00000 0.01016 0.01006 5.13465 R24 4.26061 0.00914 0.00000 0.07354 0.07320 4.33380 R25 4.79389 0.00234 0.00000 0.05310 0.05387 4.84776 R26 4.76714 0.00143 0.00000 0.02407 0.02367 4.79081 R27 2.02953 -0.00797 0.00000 -0.00922 -0.00913 2.02040 R28 2.02621 -0.00198 0.00000 -0.00302 -0.00288 2.02333 R29 2.62398 -0.01428 0.00000 -0.01666 -0.01702 2.60696 R30 2.03267 0.00051 0.00000 0.00056 0.00056 2.03323 R31 2.62398 -0.01954 0.00000 -0.02119 -0.02153 2.60245 R32 2.02953 -0.00761 0.00000 -0.00878 -0.00871 2.02083 R33 2.02621 -0.00101 0.00000 -0.00127 -0.00107 2.02514 A1 2.05005 -0.00036 0.00000 0.00265 0.00199 2.05204 A2 2.11396 -0.00065 0.00000 -0.00868 -0.00993 2.10404 A3 2.11917 0.00101 0.00000 0.00603 0.00527 2.12444 A4 2.05682 0.00363 0.00000 0.01073 0.01075 2.06757 A5 2.16954 -0.00705 0.00000 -0.02101 -0.02179 2.14775 A6 2.05682 0.00343 0.00000 0.01028 0.01030 2.06712 A7 2.11396 -0.00017 0.00000 -0.00746 -0.00904 2.10492 A8 2.11917 0.00037 0.00000 0.00478 0.00382 2.12299 A9 2.05005 -0.00020 0.00000 0.00268 0.00183 2.05188 A10 2.05005 0.00004 0.00000 0.00277 0.00198 2.05203 A11 2.11396 -0.00139 0.00000 -0.00964 -0.01103 2.10294 A12 2.11917 0.00134 0.00000 0.00687 0.00598 2.12516 A13 2.05682 0.00368 0.00000 0.01080 0.01084 2.06766 A14 2.16954 -0.00725 0.00000 -0.02135 -0.02214 2.14740 A15 2.05682 0.00357 0.00000 0.01055 0.01058 2.06740 A16 2.11396 0.00024 0.00000 -0.00747 -0.00895 2.10501 A17 2.11917 0.00014 0.00000 0.00442 0.00364 2.12282 A18 2.05005 -0.00038 0.00000 0.00305 0.00240 2.05245 D1 3.14159 0.00694 0.00000 0.03427 0.03430 -3.10730 D2 0.00000 0.01602 0.00000 0.07701 0.07653 0.07653 D3 0.00000 -0.00804 0.00000 -0.04605 -0.04598 -0.04598 D4 3.14159 0.00105 0.00000 -0.00331 -0.00374 3.13785 D5 0.00000 -0.01688 0.00000 -0.08393 -0.08332 -0.08332 D6 3.14159 0.00021 0.00000 0.00677 0.00727 -3.13432 D7 3.14159 -0.00780 0.00000 -0.04119 -0.04109 3.10050 D8 0.00000 0.00930 0.00000 0.04950 0.04950 0.04950 D9 3.14159 -0.00692 0.00000 -0.03486 -0.03489 3.10670 D10 0.00000 -0.01590 0.00000 -0.07693 -0.07647 -0.07647 D11 0.00000 0.00961 0.00000 0.05130 0.05122 0.05122 D12 3.14159 0.00063 0.00000 0.00922 0.00964 -3.13196 D13 0.00000 0.01671 0.00000 0.08215 0.08154 0.08154 D14 -3.14159 0.00132 0.00000 -0.00184 -0.00233 3.13926 D15 3.14159 0.00773 0.00000 0.04008 0.03996 -3.10163 D16 0.00000 -0.00765 0.00000 -0.04392 -0.04391 -0.04391 Item Value Threshold Converged? Maximum Force 0.019910 0.000450 NO RMS Force 0.007657 0.000300 NO Maximum Displacement 0.082110 0.001800 NO RMS Displacement 0.031198 0.001200 NO Predicted change in Energy=-1.310767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012508 -0.002625 -0.002916 2 1 0 -0.032460 -0.039947 1.065686 3 1 0 0.945010 -0.024780 -0.481883 4 6 0 -1.184489 -0.020175 -0.726045 5 1 0 -1.124357 -0.013683 -1.800310 6 6 0 -2.431818 0.003137 -0.137899 7 1 0 -2.533052 -0.040192 0.925822 8 1 0 -3.329294 -0.017896 -0.722563 9 6 0 -2.408778 2.142426 0.232863 10 1 0 -2.368566 2.164434 -0.835306 11 1 0 -3.375144 2.169354 0.693089 12 6 0 -1.248321 2.179639 0.977910 13 1 0 -1.327793 2.188834 2.050871 14 6 0 0.007514 2.157570 0.413156 15 1 0 0.127361 2.184659 -0.649137 16 1 0 0.894459 2.189561 1.013785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069440 0.000000 3 H 1.070860 1.830477 0.000000 4 C 1.377230 2.130226 2.143456 0.000000 5 H 2.113517 3.067061 2.453702 1.075967 0.000000 6 C 2.423080 2.684659 3.394418 1.379235 2.115030 7 H 2.686468 2.504501 3.752171 2.132531 3.068701 8 H 3.393994 3.750658 4.281080 2.144809 2.454243 9 C 3.224739 3.332151 4.056542 2.663686 3.229912 10 H 3.307571 3.732352 3.987148 2.487265 2.687653 11 H 4.063156 4.024099 4.985831 3.406897 4.006087 12 C 2.692866 2.532308 3.435281 2.783292 3.541826 13 H 3.278797 2.759700 4.059626 3.551270 4.441178 14 C 2.199991 2.292700 2.538237 2.731524 3.300743 15 H 2.285033 2.813366 2.361810 2.566741 2.779335 16 H 2.581075 2.415073 2.672617 3.497423 4.104757 6 7 8 9 10 6 C 0.000000 7 H 1.069406 0.000000 8 H 1.071325 1.830757 0.000000 9 C 2.171302 2.293350 2.535188 0.000000 10 H 2.271911 2.826482 2.387106 1.069152 0.000000 11 H 2.504576 2.376000 2.605808 1.070700 1.830086 12 C 2.717141 2.565325 3.471486 1.379544 2.131415 13 H 3.284336 2.772534 4.070332 2.115617 3.068195 14 C 3.300846 3.398155 4.142077 2.423056 2.684113 15 H 3.401442 3.808971 4.099404 2.685463 2.502943 16 H 4.143784 4.089910 5.072264 3.394619 3.750614 11 12 13 14 15 11 H 0.000000 12 C 2.145834 0.000000 13 H 2.456746 1.075939 0.000000 14 C 3.394242 1.377155 2.113322 0.000000 15 H 3.750913 2.130683 3.067170 1.069375 0.000000 16 H 4.281678 2.143104 2.452336 1.071658 1.831331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670623 1.446634 0.282346 2 1 0 0.249502 1.366583 1.262117 3 1 0 0.642541 2.406108 -0.192378 4 6 0 1.305540 0.370445 -0.296843 5 1 0 1.745114 0.497624 -1.270652 6 6 0 1.362276 -0.875616 0.291717 7 1 0 0.969896 -1.032044 1.274162 8 1 0 1.868305 -1.695709 -0.176384 9 6 0 -0.650794 -1.437312 -0.297009 10 1 0 -0.221979 -1.333775 -1.270911 11 1 0 -0.616455 -2.405316 0.159267 12 6 0 -1.309059 -0.378810 0.294091 13 1 0 -1.756519 -0.528627 1.261034 14 6 0 -1.379155 0.873571 -0.274402 15 1 0 -0.978275 1.052076 -1.249592 16 1 0 -1.898720 1.679604 0.203941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5634664 3.9158195 2.4269547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9950982198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.587481221 A.U. after 14 cycles Convg = 0.9138D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008236714 0.024926380 0.003282303 2 1 0.002556386 -0.020827719 -0.001472104 3 1 0.000829673 -0.005838889 -0.000009261 4 6 0.005290614 -0.044488632 -0.001520877 5 1 -0.000107961 0.001459153 -0.000103330 6 6 0.007438739 0.031842050 0.006987069 7 1 -0.002234389 -0.020982273 -0.001355640 8 1 -0.000642450 -0.005372469 0.000096771 9 6 0.004724199 -0.030550903 -0.004979279 10 1 -0.002796358 0.022747975 0.000993031 11 1 -0.000932546 0.007146904 0.000022093 12 6 0.001820134 0.042941917 0.001713047 13 1 -0.000047973 -0.001489406 0.000088808 14 6 -0.010465409 -0.026248143 -0.004939882 15 1 0.002309646 0.020879016 0.001512461 16 1 0.000494409 0.003855037 -0.000315209 ------------------------------------------------------------------- Cartesian Forces: Max 0.044488632 RMS 0.014050641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012934835 RMS 0.005014261 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.94D-01 RLast= 3.04D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41468. Iteration 1 RMS(Cart)= 0.04443175 RMS(Int)= 0.00230447 Iteration 2 RMS(Cart)= 0.00156217 RMS(Int)= 0.00192500 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00192499 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192499 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00002460 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00002703 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00003116 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00003487 Iteration 5 RMS(Cart)= 0.00000233 RMS(Int)= 0.00003778 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00003994 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00004152 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02095 -0.00310 -0.01215 0.00000 -0.01189 2.00906 R2 2.02363 -0.00015 -0.00365 0.00000 -0.00320 2.02043 R3 2.60259 -0.00742 -0.03026 0.00000 -0.03154 2.57104 R4 5.08878 -0.00030 0.04704 0.00000 0.04716 5.13594 R5 4.15738 -0.00332 -0.00002 0.00000 0.00000 4.15738 R6 4.31809 0.00727 0.10333 0.00000 0.10198 4.42007 R7 4.87753 -0.00010 0.02125 0.00000 0.02004 4.89756 R8 4.78537 0.00530 0.09775 0.00000 0.10006 4.88543 R9 4.33257 0.00630 0.08936 0.00000 0.08814 4.42072 R10 4.79657 0.00201 0.05090 0.00000 0.05005 4.84662 R11 2.03328 0.00011 0.00087 0.00000 0.00087 2.03415 R12 2.60638 -0.00440 -0.02490 0.00000 -0.02593 2.58045 R13 5.03364 0.00003 0.05090 0.00000 0.05083 5.08447 R14 4.70025 0.00678 0.10840 0.00000 0.11075 4.81100 R15 5.25966 0.00872 0.11150 0.00000 0.11224 5.37190 R16 5.16183 -0.00289 0.01629 0.00000 0.01592 5.17775 R17 4.85044 0.00371 0.07660 0.00000 0.07977 4.93021 R18 2.02088 -0.00285 -0.01224 0.00000 -0.01202 2.00886 R19 2.02451 0.00075 -0.00241 0.00000 -0.00170 2.02281 R20 4.10317 -0.00528 -0.00001 0.00000 0.00000 4.10316 R21 4.29329 0.00673 0.09916 0.00000 0.09779 4.39108 R22 4.73296 0.00148 0.05822 0.00000 0.05735 4.79031 R23 5.13465 -0.00299 0.01424 0.00000 0.01389 5.14854 R24 4.33380 0.00670 0.10355 0.00000 0.10231 4.43612 R25 4.84776 0.00410 0.07621 0.00000 0.07914 4.92690 R26 4.79081 -0.00031 0.03349 0.00000 0.03218 4.82299 R27 2.02040 -0.00313 -0.01291 0.00000 -0.01257 2.00783 R28 2.02333 0.00028 -0.00408 0.00000 -0.00362 2.01971 R29 2.60696 -0.00381 -0.02408 0.00000 -0.02532 2.58164 R30 2.03323 0.00008 0.00079 0.00000 0.00079 2.03402 R31 2.60245 -0.00758 -0.03046 0.00000 -0.03170 2.57074 R32 2.02083 -0.00316 -0.01232 0.00000 -0.01209 2.00874 R33 2.02514 0.00040 -0.00152 0.00000 -0.00086 2.02428 A1 2.05204 -0.00044 0.00282 0.00000 0.00053 2.05257 A2 2.10404 -0.00106 -0.01404 0.00000 -0.01827 2.08577 A3 2.12444 0.00067 0.00746 0.00000 0.00485 2.12929 A4 2.06757 0.00239 0.01521 0.00000 0.01529 2.08287 A5 2.14775 -0.00475 -0.03083 0.00000 -0.03344 2.11430 A6 2.06712 0.00214 0.01456 0.00000 0.01461 2.08173 A7 2.10492 -0.00099 -0.01279 0.00000 -0.01808 2.08684 A8 2.12299 0.00017 0.00540 0.00000 0.00203 2.12502 A9 2.05188 -0.00027 0.00259 0.00000 -0.00036 2.05152 A10 2.05203 0.00001 0.00280 0.00000 0.00004 2.05207 A11 2.10294 -0.00165 -0.01560 0.00000 -0.02030 2.08263 A12 2.12516 0.00063 0.00847 0.00000 0.00540 2.13056 A13 2.06766 0.00224 0.01533 0.00000 0.01547 2.08313 A14 2.14740 -0.00486 -0.03132 0.00000 -0.03397 2.11343 A15 2.06740 0.00239 0.01497 0.00000 0.01506 2.08246 A16 2.10501 -0.00056 -0.01267 0.00000 -0.01761 2.08740 A17 2.12282 0.00022 0.00516 0.00000 0.00243 2.12525 A18 2.05245 -0.00055 0.00339 0.00000 0.00111 2.05356 D1 -3.10730 0.00568 0.04852 0.00000 0.04839 -3.05890 D2 0.07653 0.01214 0.10827 0.00000 0.10628 0.18282 D3 -0.04598 -0.00677 -0.06505 0.00000 -0.06454 -0.11052 D4 3.13785 -0.00031 -0.00529 0.00000 -0.00665 3.13120 D5 -0.08332 -0.01293 -0.11787 0.00000 -0.11529 -0.19861 D6 -3.13432 0.00162 0.01029 0.00000 0.01190 -3.12242 D7 3.10050 -0.00648 -0.05813 0.00000 -0.05745 3.04305 D8 0.04950 0.00807 0.07003 0.00000 0.06974 0.11924 D9 3.10670 -0.00589 -0.04936 0.00000 -0.04924 3.05747 D10 -0.07647 -0.01228 -0.10819 0.00000 -0.10623 -0.18271 D11 0.05122 0.00825 0.07246 0.00000 0.07192 0.12314 D12 -3.13196 0.00186 0.01363 0.00000 0.01492 -3.11703 D13 0.08154 0.01260 0.11536 0.00000 0.11280 0.19434 D14 3.13926 -0.00019 -0.00330 0.00000 -0.00489 3.13437 D15 -3.10163 0.00620 0.05654 0.00000 0.05583 -3.04579 D16 -0.04391 -0.00658 -0.06212 0.00000 -0.06185 -0.10576 Item Value Threshold Converged? Maximum Force 0.010812 0.000450 NO RMS Force 0.004887 0.000300 NO Maximum Displacement 0.116983 0.001800 NO RMS Displacement 0.045256 0.001200 NO Predicted change in Energy=-1.226368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031493 -0.006433 -0.007125 2 1 0 -0.080836 -0.096165 1.051078 3 1 0 0.933539 -0.059332 -0.464321 4 6 0 -1.178601 -0.049231 -0.737452 5 1 0 -1.120413 -0.035437 -1.812214 6 6 0 -2.402327 0.007612 -0.134221 7 1 0 -2.472111 -0.096366 0.921421 8 1 0 -3.311044 -0.042676 -0.697704 9 6 0 -2.390413 2.147178 0.235454 10 1 0 -2.318435 2.225661 -0.821694 11 1 0 -3.364343 2.210304 0.671081 12 6 0 -1.253037 2.207259 0.989851 13 1 0 -1.331255 2.206444 2.063364 14 6 0 -0.022859 2.153328 0.411593 15 1 0 0.065457 2.242107 -0.643985 16 1 0 0.875934 2.206062 0.991996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063147 0.000000 3 H 1.069165 1.823938 0.000000 4 C 1.360538 2.099078 2.129751 0.000000 5 H 2.108301 3.046777 2.456849 1.076424 0.000000 6 C 2.374280 2.608644 3.352828 1.365513 2.112065 7 H 2.612835 2.394788 3.676970 2.104103 3.050174 8 H 3.351666 3.673601 4.251027 2.132824 2.457855 9 C 3.203340 3.321442 4.050559 2.690585 3.251100 10 H 3.297859 3.728941 3.990519 2.545870 2.743893 11 H 4.059776 4.030585 4.991210 3.444842 4.030549 12 C 2.717824 2.585259 3.468885 2.842686 3.591496 13 H 3.297443 2.808964 4.080714 3.599436 4.482252 14 C 2.199993 2.339342 2.564720 2.739947 3.307663 15 H 2.339001 2.891739 2.466266 2.608955 2.821038 16 H 2.591679 2.493822 2.693731 3.506914 4.107713 6 7 8 9 10 6 C 0.000000 7 H 1.063043 0.000000 8 H 1.070425 1.824351 0.000000 9 C 2.171300 2.347491 2.552216 0.000000 10 H 2.323661 2.907555 2.479112 1.062498 0.000000 11 H 2.534924 2.485854 2.636727 1.068783 1.822783 12 C 2.724492 2.607204 3.485031 1.366144 2.101692 13 H 3.288075 2.812210 4.074506 2.113429 3.049336 14 C 3.250212 3.364503 4.106718 2.374105 2.606894 15 H 3.367905 3.789222 4.077239 2.610310 2.390563 16 H 4.104698 4.063934 5.044075 3.353333 3.673397 11 12 13 14 15 11 H 0.000000 12 C 2.135237 0.000000 13 H 2.464125 1.076358 0.000000 14 C 3.352028 1.360378 2.107858 0.000000 15 H 3.673409 2.099776 3.046606 1.062980 0.000000 16 H 4.252405 2.128972 2.453469 1.071204 1.826090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931921 1.281982 0.272808 2 1 0 0.563014 1.258260 1.269616 3 1 0 1.094409 2.240266 -0.172616 4 6 0 1.380039 0.133808 -0.303345 5 1 0 1.823606 0.173694 -1.283318 6 6 0 1.173133 -1.079971 0.287042 7 1 0 0.819857 -1.122637 1.288758 8 1 0 1.536399 -1.987655 -0.148798 9 6 0 -0.910872 -1.277145 -0.289665 10 1 0 -0.534203 -1.229760 -1.282024 11 1 0 -1.072562 -2.245640 0.132435 12 6 0 -1.384039 -0.140015 0.301435 13 1 0 -1.837061 -0.201149 1.275899 14 6 0 -1.191004 1.080276 -0.268000 15 1 0 -0.825643 1.142904 -1.264251 16 1 0 -1.562891 1.978103 0.182647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7050028 3.8387803 2.4377180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8360050239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.599306501 A.U. after 14 cycles Convg = 0.4547D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008290658 0.020389816 0.006364867 2 1 0.003939676 -0.015899274 0.003972781 3 1 0.002470273 -0.003545862 -0.000128116 4 6 0.003722267 -0.031442052 -0.013173711 5 1 -0.000154157 0.001456064 0.000500157 6 6 -0.009524496 0.027799043 0.006524642 7 1 -0.004129768 -0.015698419 0.003819611 8 1 -0.001785742 -0.003530898 0.000127243 9 6 -0.009757502 -0.027602621 -0.007222419 10 1 -0.003910772 0.017444802 -0.004733929 11 1 -0.002581997 0.004657285 0.000349990 12 6 -0.000597860 0.030522702 0.013173140 13 1 -0.000165393 -0.001521362 -0.000503365 14 6 0.008213360 -0.020811495 -0.004866772 15 1 0.004526315 0.015490022 -0.003573376 16 1 0.001445139 0.002292249 -0.000630743 ------------------------------------------------------------------- Cartesian Forces: Max 0.031442052 RMS 0.011546199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014049915 RMS 0.004862328 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.01915 0.02085 0.02136 0.02153 0.02170 Eigenvalues --- 0.02221 0.02249 0.02257 0.02266 0.02338 Eigenvalues --- 0.02511 0.02631 0.02755 0.02855 0.10400 Eigenvalues --- 0.11277 0.13771 0.14566 0.14652 0.15428 Eigenvalues --- 0.15469 0.15548 0.15945 0.15951 0.16032 Eigenvalues --- 0.16341 0.32882 0.32988 0.33456 0.33539 Eigenvalues --- 0.34808 0.35069 0.35761 0.36520 0.36526 Eigenvalues --- 0.36826 0.41455 0.43851 0.44954 0.49779 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36702886D-02. Quartic linear search produced a step of 0.79315. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.04942661 RMS(Int)= 0.00730494 Iteration 2 RMS(Cart)= 0.00764758 RMS(Int)= 0.00265329 Iteration 3 RMS(Cart)= 0.00004029 RMS(Int)= 0.00265290 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00265290 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00001990 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00002520 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00002820 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00003054 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00003228 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00906 0.00328 -0.00943 0.01354 0.00427 2.01333 R2 2.02043 0.00286 -0.00254 0.00659 0.00437 2.02480 R3 2.57104 0.01201 -0.02502 0.04372 0.01788 2.58892 R4 5.13594 0.00145 0.03741 0.03381 0.07084 5.20678 R5 4.15738 -0.00734 0.00000 0.00000 0.00002 4.15741 R6 4.42007 0.00385 0.08089 0.10550 0.18470 4.60477 R7 4.89756 -0.00231 0.01589 -0.00135 0.01361 4.91117 R8 4.88543 0.00785 0.07936 0.15180 0.23318 5.11861 R9 4.42072 0.00344 0.06991 0.10425 0.17304 4.59376 R10 4.84662 -0.00076 0.03969 0.01812 0.05723 4.90384 R11 2.03415 -0.00049 0.00069 -0.00194 -0.00126 2.03289 R12 2.58045 0.01405 -0.02057 0.04542 0.02416 2.60460 R13 5.08447 0.00117 0.04032 0.03964 0.07947 5.16394 R14 4.81100 0.00895 0.08784 0.16818 0.25804 5.06904 R15 5.37190 0.00103 0.08902 0.00824 0.09814 5.47004 R16 5.17775 0.00012 0.01262 0.02082 0.03224 5.20999 R17 4.93021 0.00695 0.06327 0.13841 0.20485 5.13506 R18 2.00886 0.00378 -0.00954 0.01420 0.00487 2.01373 R19 2.02281 0.00301 -0.00135 0.00398 0.00315 2.02596 R20 4.10316 -0.00966 0.00000 0.00000 0.00002 4.10318 R21 4.39108 0.00332 0.07756 0.10944 0.18569 4.57678 R22 4.79031 -0.00130 0.04549 0.03284 0.07773 4.86805 R23 5.14854 -0.00044 0.01102 0.02296 0.03293 5.18147 R24 4.43612 0.00303 0.08115 0.10202 0.18166 4.61778 R25 4.92690 0.00713 0.06277 0.14186 0.20746 5.13437 R26 4.82299 -0.00258 0.02552 0.01736 0.04195 4.86494 R27 2.00783 0.00390 -0.00997 0.01495 0.00525 2.01308 R28 2.01971 0.00346 -0.00287 0.00675 0.00420 2.02391 R29 2.58164 0.01366 -0.02008 0.04406 0.02322 2.60485 R30 2.03402 -0.00049 0.00063 -0.00191 -0.00128 2.03274 R31 2.57074 0.01237 -0.02515 0.04457 0.01857 2.58931 R32 2.00874 0.00332 -0.00959 0.01374 0.00438 2.01312 R33 2.02428 0.00224 -0.00068 0.00295 0.00279 2.02707 A1 2.05257 -0.00091 0.00042 -0.01476 -0.01869 2.03388 A2 2.08577 -0.00060 -0.01449 0.00525 -0.01488 2.07089 A3 2.12929 0.00021 0.00385 -0.00134 -0.00186 2.12743 A4 2.08287 -0.00001 0.01213 -0.01338 -0.00209 2.08077 A5 2.11430 0.00014 -0.02653 0.02427 -0.00539 2.10891 A6 2.08173 -0.00032 0.01159 -0.01508 -0.00440 2.07733 A7 2.08684 -0.00103 -0.01434 0.00172 -0.01990 2.06694 A8 2.12502 -0.00010 0.00161 -0.00119 -0.00521 2.11981 A9 2.05152 -0.00072 -0.00028 -0.01460 -0.02050 2.03102 A10 2.05207 -0.00043 0.00003 -0.01330 -0.01887 2.03320 A11 2.08263 -0.00102 -0.01610 0.00317 -0.01974 2.06289 A12 2.13056 -0.00030 0.00428 -0.00391 -0.00512 2.12544 A13 2.08313 -0.00039 0.01227 -0.01595 -0.00448 2.07865 A14 2.11343 0.00015 -0.02694 0.02426 -0.00588 2.10755 A15 2.08246 0.00006 0.01195 -0.01255 -0.00152 2.08095 A16 2.08740 -0.00050 -0.01397 0.00531 -0.01493 2.07248 A17 2.12525 0.00026 0.00193 0.00061 -0.00177 2.12348 A18 2.05356 -0.00114 0.00088 -0.01661 -0.01986 2.03370 D1 -3.05890 0.00355 0.03838 0.02061 0.05834 -3.00056 D2 0.18282 0.00570 0.08430 0.07022 0.15234 0.33516 D3 -0.11052 -0.00453 -0.05119 -0.04763 -0.09784 -0.20836 D4 3.13120 -0.00238 -0.00527 0.00198 -0.00385 3.12736 D5 -0.19861 -0.00639 -0.09144 -0.07253 -0.16103 -0.35964 D6 -3.12242 0.00373 0.00944 0.00564 0.01566 -3.10675 D7 3.04305 -0.00426 -0.04557 -0.02305 -0.06734 2.97571 D8 0.11924 0.00586 0.05531 0.05513 0.10935 0.22859 D9 3.05747 -0.00416 -0.03905 -0.02445 -0.06278 2.99468 D10 -0.18271 -0.00628 -0.08426 -0.07525 -0.15713 -0.33983 D11 0.12314 0.00584 0.05704 0.05729 0.11303 0.23617 D12 -3.11703 0.00371 0.01184 0.00649 0.01868 -3.09835 D13 0.19434 0.00576 0.08946 0.06845 0.15524 0.34958 D14 3.13437 -0.00247 -0.00388 0.00379 -0.00089 3.13348 D15 -3.04579 0.00361 0.04428 0.01748 0.06061 -2.98518 D16 -0.10576 -0.00462 -0.04906 -0.04718 -0.09552 -0.20129 Item Value Threshold Converged? Maximum Force 0.010962 0.000450 NO RMS Force 0.004077 0.000300 NO Maximum Displacement 0.196168 0.001800 NO RMS Displacement 0.050507 0.001200 NO Predicted change in Energy=-1.238485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017763 -0.013827 0.004490 2 1 0 -0.069051 -0.189563 1.054051 3 1 0 0.949153 -0.101429 -0.448792 4 6 0 -1.171279 -0.087111 -0.730988 5 1 0 -1.113538 -0.041934 -1.804246 6 6 0 -2.404233 0.011767 -0.122919 7 1 0 -2.471971 -0.186765 0.921849 8 1 0 -3.313468 -0.075764 -0.684175 9 6 0 -2.406115 2.154826 0.226210 10 1 0 -2.331976 2.329469 -0.822036 11 1 0 -3.378761 2.263805 0.661111 12 6 0 -1.258051 2.243167 0.983978 13 1 0 -1.334841 2.205709 2.056259 14 6 0 -0.022924 2.150693 0.397997 15 1 0 0.062681 2.332500 -0.648174 16 1 0 0.879899 2.224773 0.972507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065407 0.000000 3 H 1.071478 1.817428 0.000000 4 C 1.369999 2.100421 2.139175 0.000000 5 H 2.114956 3.046737 2.468904 1.075759 0.000000 6 C 2.390006 2.622760 3.371083 1.378296 2.120292 7 H 2.625755 2.406556 3.686465 2.105611 3.049247 8 H 3.367457 3.682475 4.269192 2.142731 2.468885 9 C 3.233642 3.412235 4.099284 2.732641 3.258720 10 H 3.395551 3.871183 4.100534 2.682418 2.841282 11 H 4.112793 4.138550 5.055398 3.512509 4.065175 12 C 2.755310 2.708654 3.524444 2.894621 3.607875 13 H 3.297088 2.888593 4.100585 3.612827 4.472624 14 C 2.200005 2.430912 2.595003 2.757008 3.293468 15 H 2.436739 3.045608 2.597998 2.717358 2.891009 16 H 2.598881 2.595413 2.726922 3.529027 4.101476 6 7 8 9 10 6 C 0.000000 7 H 1.065618 0.000000 8 H 1.072091 1.816522 0.000000 9 C 2.171311 2.443624 2.574417 0.000000 10 H 2.421926 3.064664 2.601438 1.065277 0.000000 11 H 2.576059 2.625936 2.699563 1.071007 1.816534 12 C 2.741915 2.716989 3.519221 1.378430 2.102962 13 H 3.271970 2.881645 4.077997 2.121154 3.048635 14 C 3.242991 3.425779 4.117753 2.389378 2.617664 15 H 3.427442 3.903349 4.147218 2.625085 2.400963 16 H 4.108877 4.129541 5.061758 3.370421 3.680691 11 12 13 14 15 11 H 0.000000 12 C 2.145246 0.000000 13 H 2.475362 1.075679 0.000000 14 C 3.368036 1.370206 2.115180 0.000000 15 H 3.682726 2.101484 3.046819 1.065296 0.000000 16 H 4.270207 2.138059 2.465756 1.072678 1.818257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042892 1.215725 0.258649 2 1 0 0.778090 1.225330 1.290579 3 1 0 1.304214 2.159006 -0.177238 4 6 0 1.411148 0.026888 -0.314022 5 1 0 1.804886 0.025932 -1.315135 6 6 0 1.077457 -1.173978 0.274425 7 1 0 0.835481 -1.180445 1.312186 8 1 0 1.387449 -2.109275 -0.148073 9 6 0 -1.023071 -1.214200 -0.273986 10 1 0 -0.757864 -1.200895 -1.305637 11 1 0 -1.296466 -2.164752 0.136820 12 6 0 -1.414115 -0.030014 0.313259 13 1 0 -1.814462 -0.048330 1.311494 14 6 0 -1.095241 1.174033 -0.257753 15 1 0 -0.837454 1.198705 -1.291094 16 1 0 -1.398294 2.103995 0.182665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6428330 3.7571397 2.3942168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9348803340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.611955905 A.U. after 14 cycles Convg = 0.1638D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000858768 0.013493174 0.002275430 2 1 0.003379070 -0.007370530 0.003861996 3 1 0.000768399 -0.000588812 -0.000763995 4 6 0.001535501 -0.014430021 -0.006069348 5 1 0.000005524 0.000306842 0.000139532 6 6 -0.002062978 0.020764118 0.002733270 7 1 -0.003715736 -0.006815149 0.003633468 8 1 -0.000494529 -0.000920432 -0.000576130 9 6 -0.001287848 -0.021517607 -0.003396551 10 1 -0.003559629 0.008294463 -0.004206932 11 1 -0.001066189 0.001016508 0.000978035 12 6 0.000220141 0.013952900 0.006045245 13 1 -0.000053475 -0.000324725 -0.000128123 14 6 0.001476216 -0.013032190 -0.001233442 15 1 0.003862924 0.006742485 -0.003490937 16 1 0.000133841 0.000428976 0.000198483 ------------------------------------------------------------------- Cartesian Forces: Max 0.021517607 RMS 0.006601287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007030037 RMS 0.002703476 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.02D+00 RLast= 7.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01648 0.02124 0.02147 0.02216 0.02243 Eigenvalues --- 0.02267 0.02281 0.02285 0.02346 0.02390 Eigenvalues --- 0.02604 0.02749 0.02804 0.02888 0.10878 Eigenvalues --- 0.10983 0.13971 0.14624 0.15039 0.15187 Eigenvalues --- 0.15247 0.15384 0.15803 0.15812 0.16018 Eigenvalues --- 0.16606 0.32779 0.32898 0.33128 0.33390 Eigenvalues --- 0.34139 0.34243 0.35665 0.36519 0.36526 Eigenvalues --- 0.36794 0.42080 0.44084 0.44976 0.48527 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.87723864D-03. Quartic linear search produced a step of 0.71140. Iteration 1 RMS(Cart)= 0.03907553 RMS(Int)= 0.00574961 Iteration 2 RMS(Cart)= 0.00728142 RMS(Int)= 0.00200794 Iteration 3 RMS(Cart)= 0.00003628 RMS(Int)= 0.00200752 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200752 Iteration 1 RMS(Cart)= 0.00005319 RMS(Int)= 0.00014735 Iteration 2 RMS(Cart)= 0.00003746 RMS(Int)= 0.00016197 Iteration 3 RMS(Cart)= 0.00002638 RMS(Int)= 0.00018667 Iteration 4 RMS(Cart)= 0.00001858 RMS(Int)= 0.00020882 Iteration 5 RMS(Cart)= 0.00001308 RMS(Int)= 0.00022607 Iteration 6 RMS(Cart)= 0.00000921 RMS(Int)= 0.00023886 Iteration 7 RMS(Cart)= 0.00000649 RMS(Int)= 0.00024813 Iteration 8 RMS(Cart)= 0.00000457 RMS(Int)= 0.00025478 Iteration 9 RMS(Cart)= 0.00000322 RMS(Int)= 0.00025951 Iteration 10 RMS(Cart)= 0.00000227 RMS(Int)= 0.00026287 Iteration 11 RMS(Cart)= 0.00000160 RMS(Int)= 0.00026525 Iteration 12 RMS(Cart)= 0.00000112 RMS(Int)= 0.00026693 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00026811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01333 0.00407 0.00304 0.01062 0.01405 2.02737 R2 2.02480 0.00153 0.00311 0.00185 0.00506 2.02986 R3 2.58892 0.00485 0.01272 -0.00247 0.01072 2.59965 R4 5.20678 -0.00057 0.05040 -0.00171 0.04750 5.25428 R5 4.15741 -0.00443 0.00002 0.00000 0.00000 4.15741 R6 4.60477 0.00018 0.13139 -0.00930 0.12094 4.72571 R7 4.91117 -0.00114 0.00968 -0.01295 -0.00368 4.90749 R8 5.11861 0.00417 0.16589 0.04460 0.21108 5.32969 R9 4.59376 0.00037 0.12310 0.01084 0.13284 4.72660 R10 4.90384 -0.00085 0.04071 -0.04034 0.00018 4.90402 R11 2.03289 -0.00013 -0.00089 0.00033 -0.00057 2.03232 R12 2.60460 0.00618 0.01719 -0.00166 0.01612 2.62072 R13 5.16394 -0.00109 0.05654 0.00673 0.06188 5.22582 R14 5.06904 0.00505 0.18357 0.06463 0.24880 5.31783 R15 5.47004 -0.00052 0.06982 0.02141 0.09121 5.56125 R16 5.20999 -0.00045 0.02294 0.03044 0.05180 5.26179 R17 5.13506 0.00399 0.14573 0.05510 0.20196 5.33703 R18 2.01373 0.00475 0.00346 0.01174 0.01546 2.02918 R19 2.02596 0.00190 0.00224 0.00115 0.00340 2.02936 R20 4.10318 -0.00703 0.00001 0.00000 0.00000 4.10318 R21 4.57678 -0.00040 0.13210 0.00693 0.13773 4.71451 R22 4.86805 -0.00182 0.05530 -0.03916 0.01622 4.88426 R23 5.18147 -0.00112 0.02342 0.03833 0.06018 5.24165 R24 4.61778 -0.00093 0.12924 -0.02070 0.10762 4.72540 R25 5.13437 0.00428 0.14759 0.06486 0.21331 5.34767 R26 4.86494 -0.00198 0.02985 -0.00923 0.02061 4.88555 R27 2.01308 0.00467 0.00374 0.01096 0.01520 2.02828 R28 2.02391 0.00248 0.00299 0.00322 0.00617 2.03008 R29 2.60485 0.00599 0.01652 -0.00153 0.01559 2.62044 R30 2.03274 -0.00011 -0.00091 0.00039 -0.00053 2.03221 R31 2.58931 0.00496 0.01321 -0.00273 0.01097 2.60028 R32 2.01312 0.00418 0.00311 0.01117 0.01457 2.02769 R33 2.02707 0.00088 0.00198 -0.00018 0.00203 2.02910 A1 2.03388 -0.00081 -0.01329 -0.00438 -0.02146 2.01242 A2 2.07089 0.00187 -0.01059 0.02891 0.01416 2.08505 A3 2.12743 -0.00201 -0.00132 -0.02184 -0.02670 2.10073 A4 2.08077 -0.00039 -0.00149 -0.00907 -0.01208 2.06870 A5 2.10891 0.00060 -0.00384 0.01340 0.00644 2.11534 A6 2.07733 -0.00044 -0.00313 -0.00808 -0.01275 2.06458 A7 2.06694 0.00132 -0.01416 0.02832 0.00925 2.07619 A8 2.11981 -0.00224 -0.00371 -0.01829 -0.02615 2.09365 A9 2.03102 -0.00069 -0.01458 -0.00313 -0.02239 2.00863 A10 2.03320 -0.00061 -0.01343 -0.00491 -0.02348 2.00972 A11 2.06289 0.00159 -0.01405 0.03004 0.01061 2.07350 A12 2.12544 -0.00261 -0.00364 -0.02274 -0.03090 2.09454 A13 2.07865 -0.00049 -0.00319 -0.00864 -0.01335 2.06530 A14 2.10755 0.00063 -0.00418 0.01402 0.00665 2.11420 A15 2.08095 -0.00038 -0.00108 -0.00942 -0.01219 2.06876 A16 2.07248 0.00175 -0.01062 0.02827 0.01366 2.08614 A17 2.12348 -0.00172 -0.00126 -0.01800 -0.02247 2.10101 A18 2.03370 -0.00095 -0.01413 -0.00419 -0.02163 2.01208 D1 -3.00056 0.00170 0.04150 0.00921 0.05039 -2.95018 D2 0.33516 0.00314 0.10837 0.03242 0.14043 0.47559 D3 -0.20836 -0.00159 -0.06961 0.01759 -0.05145 -0.25981 D4 3.12736 -0.00015 -0.00274 0.04080 0.03860 -3.11723 D5 -0.35964 -0.00351 -0.11455 -0.02075 -0.13426 -0.49390 D6 -3.10675 0.00126 0.01114 -0.04031 -0.03001 -3.13677 D7 2.97571 -0.00208 -0.04791 0.00254 -0.04449 2.93122 D8 0.22859 0.00268 0.07779 -0.01702 0.05976 0.28835 D9 2.99468 -0.00239 -0.04466 -0.01429 -0.05849 2.93619 D10 -0.33983 -0.00386 -0.11178 -0.03942 -0.15055 -0.49038 D11 0.23617 0.00258 0.08041 -0.02079 0.05844 0.29460 D12 -3.09835 0.00111 0.01329 -0.04592 -0.03362 -3.13197 D13 0.34958 0.00290 0.11044 0.01939 0.12914 0.47872 D14 3.13348 -0.00026 -0.00063 0.03842 0.03807 -3.11164 D15 -2.98518 0.00141 0.04312 -0.00569 0.03678 -2.94840 D16 -0.20129 -0.00174 -0.06796 0.01334 -0.05429 -0.25557 Item Value Threshold Converged? Maximum Force 0.005534 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.141079 0.001800 NO RMS Displacement 0.043048 0.001200 NO Predicted change in Energy=-3.606264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011474 -0.015683 0.020388 2 1 0 -0.025235 -0.252337 1.066711 3 1 0 0.946224 -0.104572 -0.457862 4 6 0 -1.168898 -0.129458 -0.714392 5 1 0 -1.105461 -0.064408 -1.786006 6 6 0 -2.413972 0.010812 -0.119917 7 1 0 -2.526472 -0.243442 0.917262 8 1 0 -3.304792 -0.086310 -0.711732 9 6 0 -2.415504 2.155362 0.219918 10 1 0 -2.388734 2.404125 -0.823833 11 1 0 -3.373800 2.269134 0.691918 12 6 0 -1.254634 2.284019 0.967381 13 1 0 -1.327678 2.221328 2.038465 14 6 0 -0.015012 2.153992 0.384426 15 1 0 0.107695 2.389094 -0.655293 16 1 0 0.875511 2.228658 0.979688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072840 0.000000 3 H 1.074155 1.813805 0.000000 4 C 1.375673 2.120234 2.130767 0.000000 5 H 2.112401 3.056173 2.444379 1.075459 0.000000 6 C 2.406737 2.680186 3.379118 1.386826 2.119838 7 H 2.679826 2.505713 3.737628 2.125628 3.059245 8 H 3.374452 3.734423 4.258629 2.136331 2.447774 9 C 3.245398 3.496778 4.107055 2.765387 3.266086 10 H 3.495646 4.027042 4.189205 2.814075 2.943844 11 H 4.120264 4.208465 5.061530 3.548598 4.090340 12 C 2.780444 2.820352 3.546894 2.942887 3.621947 13 H 3.287742 2.959676 4.100255 3.623483 4.461003 14 C 2.200006 2.501207 2.595098 2.784421 3.289552 15 H 2.500740 3.155967 2.638272 2.824233 2.961407 16 H 2.596934 2.640881 2.741444 3.551088 4.102617 6 7 8 9 10 6 C 0.000000 7 H 1.073797 0.000000 8 H 1.073889 1.812207 0.000000 9 C 2.171309 2.500572 2.585324 0.000000 10 H 2.494811 3.171749 2.655936 1.073320 0.000000 11 H 2.584640 2.661162 2.742829 1.074272 1.812754 12 C 2.773761 2.829866 3.555423 1.386677 2.123454 13 H 3.274909 2.961299 4.098507 2.120101 3.058105 14 C 3.256162 3.512696 4.128337 2.406123 2.675260 15 H 3.507373 4.042525 4.216146 2.680888 2.502158 16 H 4.116876 4.205789 5.069015 3.378372 3.733466 11 12 13 14 15 11 H 0.000000 12 C 2.137047 0.000000 13 H 2.449917 1.075401 0.000000 14 C 3.374799 1.376011 2.112693 0.000000 15 H 3.734994 2.121333 3.056923 1.073008 0.000000 16 H 4.259236 2.130899 2.444402 1.073752 1.813407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046943 -1.219550 0.253497 2 1 0 -0.858664 -1.269452 1.308507 3 1 0 -1.314163 -2.151115 -0.209741 4 6 0 -1.437675 -0.026222 -0.308439 5 1 0 -1.793887 -0.028596 -1.323189 6 6 0 -1.078096 1.186979 0.259130 7 1 0 -0.909631 1.235723 1.318508 8 1 0 -1.397840 2.106662 -0.193844 9 6 0 1.030093 1.220811 -0.259500 10 1 0 0.853976 1.257874 -1.317623 11 1 0 1.317816 2.153913 0.188380 12 6 0 1.439466 0.023694 0.308127 13 1 0 1.797643 0.035744 1.322055 14 6 0 1.093799 -1.184458 -0.252487 15 1 0 0.906703 -1.243707 -1.307395 16 1 0 1.394187 -2.104571 0.212380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885380 3.6891877 2.3504331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2834034491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615751846 A.U. after 13 cycles Convg = 0.5637D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000860844 0.006212527 0.001081336 2 1 0.000865933 -0.000277655 -0.000182120 3 1 0.000100979 0.000306473 0.000168622 4 6 0.000018202 0.000368950 0.000836946 5 1 0.000011109 -0.000685436 -0.000279446 6 6 0.000038831 0.014533802 0.002908298 7 1 -0.000869515 -0.000415167 -0.000636458 8 1 -0.000449427 0.000519126 -0.000013013 9 6 -0.000612413 -0.014116399 -0.002590212 10 1 -0.001238762 0.000793772 0.000232826 11 1 -0.000177226 -0.000508867 -0.000194928 12 6 0.000211884 -0.000808520 -0.000881981 13 1 -0.000016212 0.000730943 0.000304108 14 6 0.000192397 -0.006623467 -0.001216960 15 1 0.000709306 0.000242498 0.000425067 16 1 0.000354068 -0.000272579 0.000037914 ------------------------------------------------------------------- Cartesian Forces: Max 0.014533802 RMS 0.003296840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004524167 RMS 0.001231285 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.05D+00 RLast= 6.23D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01534 0.02130 0.02170 0.02240 0.02263 Eigenvalues --- 0.02294 0.02319 0.02359 0.02385 0.02472 Eigenvalues --- 0.02709 0.02759 0.02900 0.02943 0.10662 Eigenvalues --- 0.10683 0.13907 0.14509 0.14993 0.15032 Eigenvalues --- 0.15244 0.15280 0.15627 0.15640 0.16001 Eigenvalues --- 0.16728 0.32842 0.32980 0.33050 0.33465 Eigenvalues --- 0.33508 0.33673 0.35743 0.36484 0.36526 Eigenvalues --- 0.36727 0.42345 0.44289 0.44972 0.47505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.01779717D-04. Quartic linear search produced a step of 0.08387. Iteration 1 RMS(Cart)= 0.01226542 RMS(Int)= 0.00010590 Iteration 2 RMS(Cart)= 0.00006919 RMS(Int)= 0.00007429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007429 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00001612 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00002042 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00002284 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002473 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002613 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 0.00035 0.00118 -0.00137 -0.00017 2.02720 R2 2.02986 0.00025 0.00042 -0.00026 0.00017 2.03003 R3 2.59965 0.00203 0.00090 0.00181 0.00278 2.60243 R4 5.25428 -0.00072 0.00398 0.00485 0.00874 5.26302 R5 4.15741 -0.00199 0.00000 0.00000 0.00000 4.15741 R6 4.72571 -0.00119 0.01014 -0.00298 0.00709 4.73281 R7 4.90749 -0.00055 -0.00031 -0.00672 -0.00703 4.90046 R8 5.32969 0.00059 0.01770 0.00911 0.02681 5.35650 R9 4.72660 -0.00127 0.01114 -0.00785 0.00326 4.72986 R10 4.90402 -0.00047 0.00002 -0.00004 -0.00004 4.90398 R11 2.03232 0.00024 -0.00005 0.00075 0.00070 2.03303 R12 2.62072 0.00223 0.00135 0.00085 0.00229 2.62301 R13 5.22582 -0.00158 0.00519 0.00793 0.01301 5.23883 R14 5.31783 0.00108 0.02087 0.02196 0.04280 5.36063 R15 5.56125 -0.00198 0.00765 -0.01391 -0.00632 5.55493 R16 5.26179 -0.00095 0.00434 -0.00826 -0.00401 5.25778 R17 5.33703 0.00039 0.01694 0.00090 0.01781 5.35484 R18 2.02918 0.00050 0.00130 -0.00251 -0.00116 2.02803 R19 2.02936 0.00143 0.00028 0.00127 0.00154 2.03089 R20 4.10318 -0.00452 0.00000 0.00000 0.00000 4.10318 R21 4.71451 -0.00215 0.01155 -0.00217 0.00934 4.72385 R22 4.88426 -0.00179 0.00136 -0.00688 -0.00551 4.87875 R23 5.24165 -0.00195 0.00505 -0.00947 -0.00454 5.23711 R24 4.72540 -0.00214 0.00903 -0.00042 0.00852 4.73391 R25 5.34767 0.00062 0.01789 0.00547 0.02332 5.37099 R26 4.88555 -0.00195 0.00173 -0.01564 -0.01388 4.87168 R27 2.02828 0.00074 0.00127 -0.00172 -0.00042 2.02787 R28 2.03008 0.00103 0.00052 -0.00003 0.00048 2.03056 R29 2.62044 0.00261 0.00131 0.00181 0.00323 2.62367 R30 2.03221 0.00026 -0.00004 0.00082 0.00078 2.03299 R31 2.60028 0.00165 0.00092 0.00092 0.00192 2.60220 R32 2.02769 0.00020 0.00122 -0.00189 -0.00063 2.02706 R33 2.02910 0.00060 0.00017 0.00098 0.00115 2.03025 A1 2.01242 -0.00047 -0.00180 -0.00251 -0.00443 2.00799 A2 2.08505 0.00035 0.00119 0.00527 0.00633 2.09139 A3 2.10073 -0.00017 -0.00224 0.00099 -0.00136 2.09937 A4 2.06870 -0.00043 -0.00101 -0.00361 -0.00471 2.06399 A5 2.11534 0.00085 0.00054 0.01013 0.01049 2.12584 A6 2.06458 -0.00043 -0.00107 -0.00336 -0.00450 2.06009 A7 2.07619 0.00003 0.00078 0.00543 0.00606 2.08225 A8 2.09365 -0.00068 -0.00219 0.00054 -0.00176 2.09190 A9 2.00863 -0.00041 -0.00188 -0.00334 -0.00536 2.00327 A10 2.00972 -0.00050 -0.00197 -0.00346 -0.00561 2.00411 A11 2.07350 0.00019 0.00089 0.00713 0.00786 2.08136 A12 2.09454 -0.00068 -0.00259 0.00127 -0.00148 2.09306 A13 2.06530 -0.00045 -0.00112 -0.00325 -0.00447 2.06084 A14 2.11420 0.00090 0.00056 0.01066 0.01105 2.12525 A15 2.06876 -0.00046 -0.00102 -0.00371 -0.00482 2.06394 A16 2.08614 0.00030 0.00115 0.00437 0.00541 2.09154 A17 2.10101 -0.00023 -0.00188 -0.00024 -0.00222 2.09879 A18 2.01208 -0.00042 -0.00181 -0.00273 -0.00465 2.00743 D1 -2.95018 0.00076 0.00423 0.01014 0.01434 -2.93584 D2 0.47559 0.00090 0.01178 -0.00190 0.00992 0.48550 D3 -0.25981 -0.00007 -0.00431 0.01893 0.01460 -0.24521 D4 -3.11723 0.00007 0.00324 0.00689 0.01018 -3.10705 D5 -0.49390 -0.00173 -0.01126 -0.00509 -0.01645 -0.51035 D6 -3.13677 0.00075 -0.00252 -0.01003 -0.01263 3.13379 D7 2.93122 -0.00158 -0.00373 -0.01705 -0.02082 2.91040 D8 0.28835 0.00090 0.00501 -0.02199 -0.01700 0.27134 D9 2.93619 -0.00152 -0.00491 -0.01587 -0.02077 2.91542 D10 -0.49038 -0.00164 -0.01263 -0.00181 -0.01448 -0.50486 D11 0.29460 0.00079 0.00490 -0.02581 -0.02092 0.27368 D12 -3.13197 0.00068 -0.00282 -0.01175 -0.01463 3.13659 D13 0.47872 0.00098 0.01083 -0.00029 0.01063 0.48935 D14 -3.11164 -0.00002 0.00319 0.00256 0.00580 -3.10583 D15 -2.94840 0.00086 0.00308 0.01388 0.01700 -2.93140 D16 -0.25557 -0.00014 -0.00455 0.01673 0.01217 -0.24340 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.047090 0.001800 NO RMS Displacement 0.012283 0.001200 NO Predicted change in Energy=-1.260517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004122 -0.018308 0.021339 2 1 0 -0.004957 -0.255900 1.067445 3 1 0 0.950437 -0.104336 -0.463861 4 6 0 -1.166703 -0.132570 -0.707965 5 1 0 -1.102637 -0.077687 -1.780483 6 6 0 -2.415901 0.013388 -0.120724 7 1 0 -2.544256 -0.246888 0.912479 8 1 0 -3.302919 -0.074977 -0.721038 9 6 0 -2.422867 2.157689 0.220604 10 1 0 -2.413653 2.412853 -0.821677 11 1 0 -3.377385 2.263500 0.702585 12 6 0 -1.255254 2.285753 0.960801 13 1 0 -1.327037 2.232959 2.032915 14 6 0 -0.012390 2.151703 0.383291 15 1 0 0.122734 2.390136 -0.653784 16 1 0 0.874672 2.223000 0.985196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072748 0.000000 3 H 1.074246 1.811256 0.000000 4 C 1.377147 2.125310 2.131353 0.000000 5 H 2.111119 3.057345 2.439122 1.075831 0.000000 6 C 2.416167 2.701280 3.385829 1.388039 2.118433 7 H 2.701602 2.544039 3.758658 2.129920 3.059238 8 H 3.381774 3.756056 4.261225 2.137032 2.442063 9 C 3.259600 3.519779 4.118790 2.772269 3.277844 10 H 3.525203 4.061139 4.216797 2.836722 2.973359 11 H 4.129121 4.225373 5.069249 3.552171 4.101373 12 C 2.785070 2.834540 3.550671 2.939541 3.622676 13 H 3.296171 2.979002 4.108982 3.624066 4.464465 14 C 2.200005 2.502933 2.595075 2.782297 3.292527 15 H 2.504493 3.159184 2.635063 2.833660 2.976766 16 H 2.593214 2.631627 2.742627 3.547211 4.105105 6 7 8 9 10 6 C 0.000000 7 H 1.073185 0.000000 8 H 1.074703 1.809282 0.000000 9 C 2.171309 2.505079 2.577980 0.000000 10 H 2.499755 3.177826 2.643902 1.073100 0.000000 11 H 2.581723 2.653339 2.738745 1.074526 1.809546 12 C 2.771361 2.842205 3.548881 1.388384 2.129618 13 H 3.278762 2.981047 4.100602 2.119193 3.059704 14 C 3.256269 3.527552 4.123739 2.415968 2.699299 15 H 3.518204 4.064470 4.220948 2.701605 2.542040 16 H 4.115011 4.218376 5.064010 3.385650 3.756849 11 12 13 14 15 11 H 0.000000 12 C 2.137899 0.000000 13 H 2.444307 1.075811 0.000000 14 C 3.381958 1.377026 2.110962 0.000000 15 H 3.755876 2.125237 3.056942 1.072676 0.000000 16 H 4.261631 2.130990 2.438306 1.074361 1.810966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077570 -1.202262 0.251774 2 1 0 -0.893697 -1.270457 1.306443 3 1 0 -1.365511 -2.123304 -0.220217 4 6 0 -1.437603 0.005176 -0.304106 5 1 0 -1.801639 0.011496 -1.316455 6 6 0 -1.048381 1.213724 0.256762 7 1 0 -0.887515 1.273556 1.316133 8 1 0 -1.341075 2.137831 -0.207288 9 6 0 1.061450 1.204307 -0.256177 10 1 0 0.895071 1.263941 -1.314622 11 1 0 1.366399 2.125574 0.205212 12 6 0 1.438297 -0.008826 0.304094 13 1 0 1.804280 -0.007412 1.315737 14 6 0 1.063954 -1.211656 -0.252024 15 1 0 0.881292 -1.278050 -1.306946 16 1 0 1.341514 -2.135958 0.220074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622120 3.6914503 2.3412440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0010456027 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615881262 A.U. after 11 cycles Convg = 0.7220D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011044 0.006449749 0.000916314 2 1 0.000123927 0.000059704 0.000017623 3 1 -0.000092416 0.000102343 -0.000130442 4 6 0.000182018 0.000007617 0.000448755 5 1 0.000027962 -0.000019344 -0.000091208 6 6 0.000356138 0.014358036 0.002070972 7 1 -0.000190243 0.000110532 0.000116389 8 1 0.000253439 -0.000013185 -0.000038152 9 6 0.001152636 -0.014635326 -0.001992747 10 1 -0.000280668 0.000241008 -0.000104242 11 1 0.000163065 -0.000160154 0.000135705 12 6 -0.000076336 -0.000076833 -0.000549563 13 1 -0.000077614 0.000006444 0.000084118 14 6 -0.000476707 -0.006204469 -0.000866789 15 1 0.000101185 -0.000214919 -0.000093739 16 1 -0.000155340 -0.000011202 0.000077005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014635326 RMS 0.003272563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004279823 RMS 0.001052559 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.03D+00 RLast= 9.22D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01431 0.02122 0.02173 0.02241 0.02265 Eigenvalues --- 0.02301 0.02306 0.02359 0.02414 0.02439 Eigenvalues --- 0.02707 0.02772 0.02923 0.03029 0.09439 Eigenvalues --- 0.10646 0.13872 0.14485 0.15027 0.15057 Eigenvalues --- 0.15273 0.15321 0.15643 0.15658 0.16000 Eigenvalues --- 0.17181 0.32896 0.33013 0.33049 0.33368 Eigenvalues --- 0.33540 0.33642 0.35786 0.36457 0.36526 Eigenvalues --- 0.36782 0.42308 0.44291 0.45194 0.51175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.94212331D-05. Quartic linear search produced a step of 0.04253. Iteration 1 RMS(Cart)= 0.00384959 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 0.00049 -0.00001 0.00007 0.00007 2.02726 R2 2.03003 0.00023 0.00001 0.00010 0.00011 2.03014 R3 2.60243 0.00009 0.00012 -0.00144 -0.00132 2.60111 R4 5.26302 -0.00115 0.00037 -0.00459 -0.00422 5.25880 R5 4.15741 -0.00170 0.00000 0.00000 0.00000 4.15741 R6 4.73281 -0.00086 0.00030 -0.00296 -0.00266 4.73015 R7 4.90046 -0.00034 -0.00030 0.00081 0.00051 4.90097 R8 5.35650 -0.00050 0.00114 -0.00241 -0.00128 5.35523 R9 4.72986 -0.00077 0.00014 0.00126 0.00139 4.73125 R10 4.90398 -0.00047 0.00000 -0.00475 -0.00475 4.89923 R11 2.03303 0.00009 0.00003 0.00028 0.00031 2.03333 R12 2.62301 0.00087 0.00010 -0.00091 -0.00081 2.62220 R13 5.23883 -0.00204 0.00055 -0.00151 -0.00096 5.23787 R14 5.36063 -0.00012 0.00182 0.00811 0.00993 5.37056 R15 5.55493 -0.00053 -0.00027 0.00058 0.00030 5.55523 R16 5.25778 -0.00094 -0.00017 0.00289 0.00272 5.26050 R17 5.35484 -0.00043 0.00076 0.00020 0.00096 5.35580 R18 2.02803 0.00114 -0.00005 0.00048 0.00043 2.02846 R19 2.03089 0.00066 0.00007 -0.00056 -0.00049 2.03040 R20 4.10318 -0.00428 0.00000 0.00000 0.00000 4.10318 R21 4.72385 -0.00179 0.00040 0.00242 0.00281 4.72666 R22 4.87875 -0.00173 -0.00023 -0.00593 -0.00617 4.87258 R23 5.23711 -0.00187 -0.00019 0.00511 0.00491 5.24202 R24 4.73391 -0.00196 0.00036 -0.00528 -0.00491 4.72900 R25 5.37099 -0.00017 0.00099 0.00559 0.00658 5.37757 R26 4.87168 -0.00152 -0.00059 0.00314 0.00255 4.87423 R27 2.02787 0.00108 -0.00002 0.00032 0.00031 2.02817 R28 2.03056 0.00087 0.00002 -0.00005 -0.00003 2.03053 R29 2.62367 0.00047 0.00014 -0.00177 -0.00162 2.62205 R30 2.03299 0.00009 0.00003 0.00027 0.00030 2.03329 R31 2.60220 0.00032 0.00008 -0.00094 -0.00086 2.60134 R32 2.02706 0.00057 -0.00003 0.00033 0.00030 2.02736 R33 2.03025 0.00010 0.00005 -0.00020 -0.00015 2.03009 A1 2.00799 -0.00005 -0.00019 -0.00012 -0.00031 2.00769 A2 2.09139 0.00015 0.00027 0.00224 0.00251 2.09390 A3 2.09937 -0.00056 -0.00006 -0.00198 -0.00204 2.09733 A4 2.06399 0.00008 -0.00020 -0.00062 -0.00082 2.06317 A5 2.12584 -0.00030 0.00045 0.00080 0.00124 2.12708 A6 2.06009 0.00008 -0.00019 -0.00036 -0.00055 2.05954 A7 2.08225 -0.00027 0.00026 0.00236 0.00262 2.08487 A8 2.09190 -0.00103 -0.00007 -0.00169 -0.00176 2.09013 A9 2.00327 0.00011 -0.00023 0.00010 -0.00013 2.00315 A10 2.00411 0.00009 -0.00024 -0.00041 -0.00065 2.00346 A11 2.08136 -0.00019 0.00033 0.00267 0.00301 2.08437 A12 2.09306 -0.00114 -0.00006 -0.00265 -0.00272 2.09034 A13 2.06084 -0.00001 -0.00019 -0.00108 -0.00127 2.05957 A14 2.12525 -0.00027 0.00047 0.00097 0.00143 2.12669 A15 2.06394 0.00013 -0.00021 -0.00033 -0.00053 2.06340 A16 2.09154 0.00011 0.00023 0.00228 0.00250 2.09405 A17 2.09879 -0.00049 -0.00009 -0.00124 -0.00133 2.09746 A18 2.00743 -0.00003 -0.00020 0.00041 0.00021 2.00764 D1 -2.93584 0.00067 0.00061 0.00117 0.00179 -2.93405 D2 0.48550 0.00125 0.00042 0.00198 0.00241 0.48791 D3 -0.24521 -0.00051 0.00062 0.00150 0.00212 -0.24309 D4 -3.10705 0.00008 0.00043 0.00231 0.00274 -3.10431 D5 -0.51035 -0.00182 -0.00070 -0.00069 -0.00139 -0.51174 D6 3.13379 0.00079 -0.00054 -0.00244 -0.00299 3.13080 D7 2.91040 -0.00124 -0.00089 0.00015 -0.00073 2.90967 D8 0.27134 0.00137 -0.00072 -0.00160 -0.00232 0.26902 D9 2.91542 -0.00138 -0.00088 -0.00398 -0.00487 2.91055 D10 -0.50486 -0.00199 -0.00062 -0.00586 -0.00649 -0.51135 D11 0.27368 0.00136 -0.00089 -0.00301 -0.00390 0.26978 D12 3.13659 0.00076 -0.00062 -0.00489 -0.00552 3.13107 D13 0.48935 0.00114 0.00045 -0.00163 -0.00117 0.48818 D14 -3.10583 0.00011 0.00025 0.00212 0.00236 -3.10347 D15 -2.93140 0.00051 0.00072 -0.00363 -0.00291 -2.93431 D16 -0.24340 -0.00052 0.00052 0.00012 0.00063 -0.24277 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.012111 0.001800 NO RMS Displacement 0.003851 0.001200 NO Predicted change in Energy=-1.009385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005630 -0.017572 0.023187 2 1 0 -0.004376 -0.254462 1.069487 3 1 0 0.948520 -0.102205 -0.463186 4 6 0 -1.166818 -0.133627 -0.706730 5 1 0 -1.100819 -0.080319 -1.779373 6 6 0 -2.417037 0.012940 -0.122834 7 1 0 -2.550664 -0.245713 0.910346 8 1 0 -3.301275 -0.074728 -0.726873 9 6 0 -2.421730 2.156720 0.221803 10 1 0 -2.419045 2.415089 -0.819892 11 1 0 -3.374221 2.258120 0.708684 12 6 0 -1.253713 2.286764 0.959405 13 1 0 -1.324855 2.234036 2.031726 14 6 0 -0.011267 2.152965 0.382022 15 1 0 0.125769 2.388103 -0.655717 16 1 0 0.874926 2.224204 0.985068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072782 0.000000 3 H 1.074302 1.811155 0.000000 4 C 1.376447 2.126222 2.129544 0.000000 5 H 2.110118 3.057534 2.435696 1.075993 0.000000 6 C 2.416017 2.704453 3.384682 1.387611 2.117841 7 H 2.704866 2.551271 3.761845 2.131321 3.060065 8 H 3.380404 3.758824 4.258056 2.135365 2.439220 9 C 3.256459 3.517949 4.114673 2.771762 3.279307 10 H 3.528908 4.065327 4.219538 2.841976 2.980836 11 H 4.122630 4.218898 5.062657 3.549151 4.102082 12 C 2.782836 2.833865 3.546938 2.939702 3.623170 13 H 3.293071 2.976942 4.104978 3.623526 4.464404 14 C 2.200006 2.503669 2.592559 2.783736 3.293374 15 H 2.503088 3.158547 2.629757 2.834168 2.976614 16 H 2.593482 2.631365 2.741357 3.548277 4.105670 6 7 8 9 10 6 C 0.000000 7 H 1.073415 0.000000 8 H 1.074442 1.809182 0.000000 9 C 2.171311 2.502480 2.579330 0.000000 10 H 2.501242 3.176621 2.643136 1.073261 0.000000 11 H 2.578460 2.643500 2.740132 1.074511 1.809294 12 C 2.773957 2.845686 3.551434 1.387527 2.130813 13 H 3.281502 2.984838 4.104448 2.117766 3.059699 14 C 3.259190 3.532892 4.125097 2.415785 2.703831 15 H 3.520118 4.068519 4.220810 2.704317 2.550247 16 H 4.117543 4.223831 5.065223 3.384534 3.760926 11 12 13 14 15 11 H 0.000000 12 C 2.135470 0.000000 13 H 2.439451 1.075971 0.000000 14 C 3.380418 1.376571 2.110357 0.000000 15 H 3.758779 2.126467 3.057842 1.072834 0.000000 16 H 4.258261 2.129713 2.436109 1.074280 1.811153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064159 -1.211409 0.253457 2 1 0 -0.879128 -1.279581 1.307960 3 1 0 -1.341938 -2.134908 -0.219948 4 6 0 -1.438051 -0.009147 -0.302761 5 1 0 -1.803455 -0.008668 -1.314808 6 6 0 -1.061767 1.204607 0.254622 7 1 0 -0.900164 1.271597 1.313686 8 1 0 -1.364427 2.123084 -0.213589 9 6 0 1.048922 1.213690 -0.254790 10 1 0 0.885431 1.277905 -1.313580 11 1 0 1.342342 2.135703 0.212513 12 6 0 1.438596 0.004310 0.302689 13 1 0 1.804476 0.008989 1.314531 14 6 0 1.076702 -1.201934 -0.253148 15 1 0 0.891603 -1.272327 -1.307547 16 1 0 1.363798 -2.122497 0.220367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633604 3.6914557 2.3408862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0200916612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615890908 A.U. after 10 cycles Convg = 0.9451D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017376 0.006358975 0.001001367 2 1 -0.000047245 0.000107361 -0.000029604 3 1 -0.000022082 -0.000035565 -0.000000134 4 6 0.000048717 0.000078591 0.000137612 5 1 -0.000015052 0.000003087 0.000009409 6 6 0.000180597 0.014515829 0.002454764 7 1 0.000030183 0.000005859 -0.000092141 8 1 -0.000024035 0.000021092 -0.000041358 9 6 -0.000000775 -0.014462868 -0.002351875 10 1 -0.000051745 0.000077861 0.000002852 11 1 0.000024329 0.000033766 0.000003669 12 6 0.000126061 -0.000212146 -0.000159125 13 1 0.000017980 0.000015115 0.000000111 14 6 -0.000162337 -0.006436645 -0.001020848 15 1 -0.000076297 -0.000082618 0.000073298 16 1 -0.000010924 0.000012306 0.000012002 ------------------------------------------------------------------- Cartesian Forces: Max 0.014515829 RMS 0.003277398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004404215 RMS 0.001066847 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 9.56D-01 RLast= 2.30D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01475 0.01980 0.02175 0.02225 0.02261 Eigenvalues --- 0.02274 0.02333 0.02349 0.02419 0.02510 Eigenvalues --- 0.02706 0.02792 0.02930 0.03322 0.09139 Eigenvalues --- 0.10649 0.13862 0.14480 0.15029 0.15079 Eigenvalues --- 0.15256 0.15339 0.15641 0.15663 0.16001 Eigenvalues --- 0.17281 0.32916 0.33029 0.33058 0.33349 Eigenvalues --- 0.33556 0.33702 0.35796 0.36510 0.36528 Eigenvalues --- 0.36915 0.42352 0.44296 0.45607 0.49206 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.67026370D-06. Quartic linear search produced a step of -0.03414. Iteration 1 RMS(Cart)= 0.00096225 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 0.00043 0.00000 -0.00005 -0.00005 2.02721 R2 2.03014 0.00021 0.00000 -0.00008 -0.00009 2.03005 R3 2.60111 0.00078 0.00005 -0.00032 -0.00028 2.60083 R4 5.25880 -0.00091 0.00014 0.00003 0.00018 5.25897 R5 4.15741 -0.00182 0.00000 0.00000 0.00000 4.15740 R6 4.73015 -0.00076 0.00009 -0.00045 -0.00036 4.72979 R7 4.90097 -0.00046 -0.00002 -0.00034 -0.00036 4.90062 R8 5.35523 -0.00046 0.00004 -0.00177 -0.00173 5.35350 R9 4.73125 -0.00078 -0.00005 -0.00132 -0.00137 4.72988 R10 4.89923 -0.00042 0.00016 0.00123 0.00139 4.90062 R11 2.03333 -0.00001 -0.00001 0.00001 0.00000 2.03333 R12 2.62220 0.00124 0.00003 -0.00039 -0.00037 2.62184 R13 5.23787 -0.00183 0.00003 0.00143 0.00146 5.23933 R14 5.37056 -0.00019 -0.00034 0.00358 0.00324 5.37380 R15 5.55523 -0.00057 -0.00001 -0.00146 -0.00147 5.55376 R16 5.26050 -0.00097 -0.00009 -0.00215 -0.00224 5.25826 R17 5.35580 -0.00050 -0.00003 -0.00308 -0.00311 5.35269 R18 2.02846 0.00086 -0.00001 -0.00019 -0.00021 2.02825 R19 2.03040 0.00100 0.00002 0.00009 0.00011 2.03051 R20 4.10318 -0.00440 0.00000 0.00000 0.00000 4.10318 R21 4.72666 -0.00175 -0.00010 0.00077 0.00068 4.72734 R22 4.87258 -0.00163 0.00021 0.00106 0.00127 4.87386 R23 5.24202 -0.00193 -0.00017 -0.00214 -0.00231 5.23971 R24 4.72900 -0.00174 0.00017 0.00012 0.00029 4.72929 R25 5.37757 -0.00030 -0.00022 -0.00086 -0.00108 5.37649 R26 4.87423 -0.00172 -0.00009 -0.00121 -0.00130 4.87293 R27 2.02817 0.00094 -0.00001 0.00002 0.00001 2.02818 R28 2.03053 0.00089 0.00000 -0.00010 -0.00010 2.03043 R29 2.62205 0.00139 0.00006 -0.00018 -0.00013 2.62192 R30 2.03329 0.00000 -0.00001 0.00003 0.00002 2.03331 R31 2.60134 0.00065 0.00003 -0.00054 -0.00050 2.60084 R32 2.02736 0.00038 -0.00001 -0.00017 -0.00018 2.02718 R33 2.03009 0.00025 0.00001 -0.00001 -0.00001 2.03009 A1 2.00769 -0.00003 0.00001 0.00024 0.00025 2.00794 A2 2.09390 -0.00018 -0.00009 0.00024 0.00015 2.09405 A3 2.09733 -0.00026 0.00007 -0.00006 0.00001 2.09734 A4 2.06317 0.00011 0.00003 0.00000 0.00003 2.06320 A5 2.12708 -0.00028 -0.00004 0.00016 0.00012 2.12720 A6 2.05954 0.00005 0.00002 -0.00009 -0.00007 2.05947 A7 2.08487 -0.00057 -0.00009 0.00024 0.00015 2.08502 A8 2.09013 -0.00080 0.00006 -0.00041 -0.00035 2.08978 A9 2.00315 0.00011 0.00000 0.00007 0.00007 2.00322 A10 2.00346 0.00009 0.00002 -0.00011 -0.00009 2.00337 A11 2.08437 -0.00054 -0.00010 0.00058 0.00047 2.08484 A12 2.09034 -0.00079 0.00009 -0.00047 -0.00038 2.08996 A13 2.05957 0.00007 0.00004 0.00000 0.00004 2.05961 A14 2.12669 -0.00025 -0.00005 0.00040 0.00035 2.12704 A15 2.06340 0.00007 0.00002 -0.00017 -0.00015 2.06326 A16 2.09405 -0.00019 -0.00009 0.00005 -0.00004 2.09401 A17 2.09746 -0.00028 0.00005 -0.00019 -0.00015 2.09731 A18 2.00764 -0.00002 -0.00001 0.00024 0.00023 2.00787 D1 -2.93405 0.00063 -0.00006 -0.00113 -0.00119 -2.93524 D2 0.48791 0.00111 -0.00008 -0.00146 -0.00154 0.48638 D3 -0.24309 -0.00056 -0.00007 0.00000 -0.00007 -0.24316 D4 -3.10431 -0.00008 -0.00009 -0.00033 -0.00042 -3.10473 D5 -0.51174 -0.00181 0.00005 -0.00048 -0.00044 -0.51218 D6 3.13080 0.00096 0.00010 -0.00027 -0.00016 3.13064 D7 2.90967 -0.00134 0.00002 -0.00082 -0.00080 2.90887 D8 0.26902 0.00143 0.00008 -0.00061 -0.00052 0.26850 D9 2.91055 -0.00131 0.00017 -0.00115 -0.00098 2.90957 D10 -0.51135 -0.00178 0.00022 -0.00022 0.00000 -0.51135 D11 0.26978 0.00142 0.00013 -0.00109 -0.00096 0.26882 D12 3.13107 0.00096 0.00019 -0.00017 0.00002 3.13109 D13 0.48818 0.00114 0.00004 -0.00137 -0.00133 0.48685 D14 -3.10347 -0.00010 -0.00008 -0.00107 -0.00115 -3.10462 D15 -2.93431 0.00068 0.00010 -0.00041 -0.00031 -2.93462 D16 -0.24277 -0.00056 -0.00002 -0.00011 -0.00013 -0.24291 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002822 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-9.249277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005202 -0.018124 0.023493 2 1 0 -0.004360 -0.253841 1.070031 3 1 0 0.948942 -0.103435 -0.462673 4 6 0 -1.166216 -0.133520 -0.706529 5 1 0 -1.100042 -0.080340 -1.779165 6 6 0 -2.416351 0.013401 -0.123002 7 1 0 -2.550576 -0.245732 0.909866 8 1 0 -3.300299 -0.073706 -0.727650 9 6 0 -2.422277 2.157106 0.222067 10 1 0 -2.420538 2.416087 -0.819485 11 1 0 -3.374246 2.258560 0.709840 12 6 0 -1.253892 2.286234 0.959120 13 1 0 -1.324577 2.233702 2.031490 14 6 0 -0.011821 2.152538 0.381543 15 1 0 0.124784 2.387189 -0.656264 16 1 0 0.874435 2.224195 0.984439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072756 0.000000 3 H 1.074256 1.811240 0.000000 4 C 1.376300 2.126159 2.129381 0.000000 5 H 2.110006 3.057539 2.435574 1.075991 0.000000 6 C 2.415801 2.704154 3.384409 1.387418 2.117625 7 H 2.704883 2.551262 3.761747 2.131145 3.059786 8 H 3.380084 3.758633 4.257598 2.135025 2.438618 9 C 3.257808 3.518243 4.116313 2.772535 3.280153 10 H 3.531267 4.066535 4.222405 2.843691 2.982758 11 H 4.123690 4.218771 5.063967 3.550147 4.103365 12 C 2.782929 2.832952 3.547463 2.938926 3.622506 13 H 3.292951 2.975777 4.105112 3.622923 4.463889 14 C 2.200004 2.502945 2.593295 2.782551 3.292207 15 H 2.502898 3.157818 2.630574 2.832522 2.974862 16 H 2.593294 2.630641 2.741814 3.547174 4.104503 6 7 8 9 10 6 C 0.000000 7 H 1.073304 0.000000 8 H 1.074500 1.809181 0.000000 9 C 2.171309 2.502631 2.578644 0.000000 10 H 2.501601 3.176924 2.642249 1.073268 0.000000 11 H 2.579133 2.643846 2.740677 1.074458 1.809201 12 C 2.772737 2.845114 3.549971 1.387460 2.131047 13 H 3.280784 2.984747 4.103713 2.117741 3.059813 14 C 3.257643 3.532153 4.123173 2.415731 2.704412 15 H 3.518041 4.067259 4.218091 2.704057 2.550714 16 H 4.116225 4.223364 5.063595 3.384380 3.761358 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.438959 1.075980 0.000000 14 C 3.380078 1.376304 2.110034 0.000000 15 H 3.758457 2.126125 3.057488 1.072738 0.000000 16 H 4.257685 2.129382 2.435582 1.074275 1.811201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070638 -1.206455 0.253606 2 1 0 -0.884835 -1.275380 1.307898 3 1 0 -1.353613 -2.128447 -0.219555 4 6 0 -1.437832 -0.002359 -0.302743 5 1 0 -1.803289 0.000009 -1.314766 6 6 0 -1.055249 1.209297 0.254435 7 1 0 -0.893923 1.275859 1.313456 8 1 0 -1.352943 2.129148 -0.214397 9 6 0 1.055608 1.208989 -0.254352 10 1 0 0.893144 1.275193 -1.313184 11 1 0 1.354056 2.128827 0.213929 12 6 0 1.438050 -0.002808 0.302721 13 1 0 1.804082 -0.000653 1.314527 14 6 0 1.070103 -1.206698 -0.253585 15 1 0 0.884244 -1.275500 -1.307857 16 1 0 1.352827 -2.128854 0.219451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638429 3.6922269 2.3413031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0379844490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615891905 A.U. after 11 cycles Convg = 0.2183D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041886 0.006414942 0.001049286 2 1 -0.000036240 0.000038420 -0.000033251 3 1 0.000016801 -0.000001207 0.000005725 4 6 0.000110449 -0.000001847 0.000009949 5 1 0.000000773 0.000000196 0.000006725 6 6 -0.000133769 0.014542484 0.002360159 7 1 0.000016678 0.000006921 -0.000011865 8 1 -0.000010044 -0.000018753 0.000007822 9 6 0.000038206 -0.014576499 -0.002359336 10 1 -0.000006912 0.000057465 0.000005605 11 1 -0.000031861 0.000000364 0.000004545 12 6 0.000078675 -0.000026156 -0.000022653 13 1 -0.000008453 -0.000004314 -0.000004776 14 6 0.000038290 -0.006387766 -0.001022866 15 1 -0.000038443 -0.000047742 0.000014046 16 1 0.000007734 0.000003490 -0.000009114 ------------------------------------------------------------------- Cartesian Forces: Max 0.014576499 RMS 0.003289039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004443307 RMS 0.001076336 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 1.08D+00 RLast= 7.65D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01342 0.01518 0.02171 0.02215 0.02257 Eigenvalues --- 0.02277 0.02333 0.02364 0.02438 0.02524 Eigenvalues --- 0.02707 0.02790 0.02902 0.03810 0.09767 Eigenvalues --- 0.10635 0.13839 0.14480 0.15029 0.15110 Eigenvalues --- 0.15176 0.15317 0.15641 0.15686 0.16002 Eigenvalues --- 0.17550 0.32954 0.32971 0.33053 0.33272 Eigenvalues --- 0.33556 0.33910 0.35785 0.36464 0.36525 Eigenvalues --- 0.36634 0.41918 0.44286 0.46716 0.51277 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.49308024D-07. Quartic linear search produced a step of 0.14393. Iteration 1 RMS(Cart)= 0.00067502 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02721 0.00043 -0.00001 -0.00011 -0.00012 2.02709 R2 2.03005 0.00027 -0.00001 0.00003 0.00002 2.03007 R3 2.60083 0.00083 -0.00004 -0.00013 -0.00017 2.60066 R4 5.25897 -0.00091 0.00003 -0.00080 -0.00078 5.25819 R5 4.15740 -0.00185 0.00000 0.00000 0.00000 4.15740 R6 4.72979 -0.00076 -0.00005 -0.00059 -0.00065 4.72915 R7 4.90062 -0.00046 -0.00005 0.00016 0.00011 4.90073 R8 5.35350 -0.00045 -0.00025 -0.00188 -0.00213 5.35137 R9 4.72988 -0.00075 -0.00020 -0.00030 -0.00050 4.72938 R10 4.90062 -0.00047 0.00020 -0.00003 0.00017 4.90078 R11 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03331 R12 2.62184 0.00146 -0.00005 0.00013 0.00008 2.62192 R13 5.23933 -0.00184 0.00021 0.00010 0.00031 5.23964 R14 5.37380 -0.00023 0.00047 0.00159 0.00206 5.37585 R15 5.55376 -0.00053 -0.00021 -0.00025 -0.00047 5.55330 R16 5.25826 -0.00089 -0.00032 -0.00007 -0.00040 5.25786 R17 5.35269 -0.00044 -0.00045 -0.00147 -0.00192 5.35077 R18 2.02825 0.00094 -0.00003 -0.00005 -0.00008 2.02818 R19 2.03051 0.00095 0.00002 -0.00002 0.00000 2.03051 R20 4.10318 -0.00444 0.00000 0.00000 0.00000 4.10318 R21 4.72734 -0.00174 0.00010 0.00088 0.00097 4.72831 R22 4.87386 -0.00171 0.00018 -0.00022 -0.00004 4.87381 R23 5.23971 -0.00183 -0.00033 0.00031 -0.00002 5.23969 R24 4.72929 -0.00177 0.00004 -0.00060 -0.00056 4.72873 R25 5.37649 -0.00026 -0.00016 0.00006 -0.00009 5.37639 R26 4.87293 -0.00169 -0.00019 0.00084 0.00065 4.87358 R27 2.02818 0.00094 0.00000 -0.00003 -0.00003 2.02815 R28 2.03043 0.00098 -0.00001 0.00009 0.00008 2.03051 R29 2.62192 0.00141 -0.00002 0.00004 0.00002 2.62194 R30 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 R31 2.60084 0.00084 -0.00007 -0.00010 -0.00017 2.60066 R32 2.02718 0.00044 -0.00003 -0.00008 -0.00010 2.02708 R33 2.03009 0.00025 0.00000 0.00000 -0.00001 2.03008 A1 2.00794 -0.00005 0.00004 0.00007 0.00011 2.00805 A2 2.09405 -0.00019 0.00002 -0.00021 -0.00019 2.09386 A3 2.09734 -0.00025 0.00000 0.00020 0.00020 2.09754 A4 2.06320 0.00010 0.00000 0.00003 0.00004 2.06324 A5 2.12720 -0.00027 0.00002 0.00000 0.00002 2.12722 A6 2.05947 0.00006 -0.00001 0.00005 0.00005 2.05951 A7 2.08502 -0.00060 0.00002 -0.00020 -0.00018 2.08483 A8 2.08978 -0.00075 -0.00005 0.00013 0.00008 2.08986 A9 2.00322 0.00010 0.00001 -0.00002 -0.00001 2.00321 A10 2.00337 0.00009 -0.00001 -0.00012 -0.00013 2.00324 A11 2.08484 -0.00059 0.00007 -0.00011 -0.00004 2.08480 A12 2.08996 -0.00076 -0.00005 0.00000 -0.00006 2.08990 A13 2.05961 0.00005 0.00001 -0.00006 -0.00006 2.05955 A14 2.12704 -0.00026 0.00005 0.00007 0.00013 2.12716 A15 2.06326 0.00010 -0.00002 0.00002 0.00000 2.06326 A16 2.09401 -0.00019 -0.00001 -0.00017 -0.00017 2.09384 A17 2.09731 -0.00024 -0.00002 0.00027 0.00025 2.09756 A18 2.00787 -0.00004 0.00003 0.00015 0.00018 2.00806 D1 -2.93524 0.00067 -0.00017 -0.00018 -0.00035 -2.93559 D2 0.48638 0.00113 -0.00022 -0.00054 -0.00076 0.48561 D3 -0.24316 -0.00056 -0.00001 0.00000 -0.00001 -0.24318 D4 -3.10473 -0.00010 -0.00006 -0.00036 -0.00042 -3.10516 D5 -0.51218 -0.00176 -0.00006 0.00011 0.00004 -0.51213 D6 3.13064 0.00099 -0.00002 0.00032 0.00030 3.13094 D7 2.90887 -0.00131 -0.00011 -0.00025 -0.00037 2.90850 D8 0.26850 0.00144 -0.00008 -0.00004 -0.00011 0.26839 D9 2.90957 -0.00132 -0.00014 -0.00082 -0.00096 2.90861 D10 -0.51135 -0.00178 0.00000 -0.00067 -0.00067 -0.51202 D11 0.26882 0.00144 -0.00014 -0.00027 -0.00041 0.26841 D12 3.13109 0.00098 0.00000 -0.00012 -0.00012 3.13097 D13 0.48685 0.00112 -0.00019 -0.00102 -0.00121 0.48564 D14 -3.10462 -0.00009 -0.00017 -0.00035 -0.00052 -3.10513 D15 -2.93462 0.00065 -0.00004 -0.00089 -0.00093 -2.93556 D16 -0.24291 -0.00056 -0.00002 -0.00022 -0.00024 -0.24314 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001776 0.001800 YES RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-2.205908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0728 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3763 -DE/DX = 0.0008 ! ! R4 R(1,12) 2.7829 -DE/DX = -0.0009 ! ! R5 R(1,14) 2.2 -DE/DX = -0.0018 ! ! R6 R(1,15) 2.5029 -DE/DX = -0.0008 ! ! R7 R(1,16) 2.5933 -DE/DX = -0.0005 ! ! R8 R(2,12) 2.833 -DE/DX = -0.0005 ! ! R9 R(2,14) 2.5029 -DE/DX = -0.0008 ! ! R10 R(3,14) 2.5933 -DE/DX = -0.0005 ! ! R11 R(4,5) 1.076 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3874 -DE/DX = 0.0015 ! ! R13 R(4,9) 2.7725 -DE/DX = -0.0018 ! ! R14 R(4,10) 2.8437 -DE/DX = -0.0002 ! ! R15 R(4,12) 2.9389 -DE/DX = -0.0005 ! ! R16 R(4,14) 2.7826 -DE/DX = -0.0009 ! ! R17 R(4,15) 2.8325 -DE/DX = -0.0004 ! ! R18 R(6,7) 1.0733 -DE/DX = 0.0009 ! ! R19 R(6,8) 1.0745 -DE/DX = 0.0009 ! ! R20 R(6,9) 2.1713 -DE/DX = -0.0044 ! ! R21 R(6,10) 2.5016 -DE/DX = -0.0017 ! ! R22 R(6,11) 2.5791 -DE/DX = -0.0017 ! ! R23 R(6,12) 2.7727 -DE/DX = -0.0018 ! ! R24 R(7,9) 2.5026 -DE/DX = -0.0018 ! ! R25 R(7,12) 2.8451 -DE/DX = -0.0003 ! ! R26 R(8,9) 2.5786 -DE/DX = -0.0017 ! ! R27 R(9,10) 1.0733 -DE/DX = 0.0009 ! ! R28 R(9,11) 1.0745 -DE/DX = 0.001 ! ! R29 R(9,12) 1.3875 -DE/DX = 0.0014 ! ! R30 R(12,13) 1.076 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3763 -DE/DX = 0.0008 ! ! R32 R(14,15) 1.0727 -DE/DX = 0.0004 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 115.0465 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9801 -DE/DX = -0.0002 ! ! A3 A(3,1,4) 120.1687 -DE/DX = -0.0002 ! ! A4 A(1,4,5) 118.2127 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 121.8798 -DE/DX = -0.0003 ! ! A6 A(5,4,6) 117.9989 -DE/DX = 0.0001 ! ! A7 A(4,6,7) 119.4627 -DE/DX = -0.0006 ! ! A8 A(4,6,8) 119.7357 -DE/DX = -0.0007 ! ! A9 A(7,6,8) 114.776 -DE/DX = 0.0001 ! ! A10 A(10,9,11) 114.7846 -DE/DX = 0.0001 ! ! A11 A(10,9,12) 119.4527 -DE/DX = -0.0006 ! ! A12 A(11,9,12) 119.7459 -DE/DX = -0.0008 ! ! A13 A(9,12,13) 118.0069 -DE/DX = 0.0 ! ! A14 A(9,12,14) 121.8703 -DE/DX = -0.0003 ! ! A15 A(13,12,14) 118.2158 -DE/DX = 0.0001 ! ! A16 A(12,14,15) 119.978 -DE/DX = -0.0002 ! ! A17 A(12,14,16) 120.167 -DE/DX = -0.0002 ! ! A18 A(15,14,16) 115.0426 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -168.1769 -DE/DX = 0.0007 ! ! D2 D(2,1,4,6) 27.8673 -DE/DX = 0.0011 ! ! D3 D(3,1,4,5) -13.9322 -DE/DX = -0.0006 ! ! D4 D(3,1,4,6) -177.888 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) -29.3455 -DE/DX = -0.0018 ! ! D6 D(1,4,6,8) 179.3724 -DE/DX = 0.001 ! ! D7 D(5,4,6,7) 166.6659 -DE/DX = -0.0013 ! ! D8 D(5,4,6,8) 15.3838 -DE/DX = 0.0014 ! ! D9 D(10,9,12,13) 166.7059 -DE/DX = -0.0013 ! ! D10 D(10,9,12,14) -29.2982 -DE/DX = -0.0018 ! ! D11 D(11,9,12,13) 15.4022 -DE/DX = 0.0014 ! ! D12 D(11,9,12,14) 179.398 -DE/DX = 0.001 ! ! D13 D(9,12,14,15) 27.8946 -DE/DX = 0.0011 ! ! D14 D(9,12,14,16) -177.8813 -DE/DX = -0.0001 ! ! D15 D(13,12,14,15) -168.1415 -DE/DX = 0.0006 ! ! D16 D(13,12,14,16) -13.9175 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005202 -0.018124 0.023493 2 1 0 -0.004360 -0.253841 1.070031 3 1 0 0.948942 -0.103435 -0.462673 4 6 0 -1.166216 -0.133520 -0.706529 5 1 0 -1.100042 -0.080340 -1.779165 6 6 0 -2.416351 0.013401 -0.123002 7 1 0 -2.550576 -0.245732 0.909866 8 1 0 -3.300299 -0.073706 -0.727650 9 6 0 -2.422277 2.157106 0.222067 10 1 0 -2.420538 2.416087 -0.819485 11 1 0 -3.374246 2.258560 0.709840 12 6 0 -1.253892 2.286234 0.959120 13 1 0 -1.324577 2.233702 2.031490 14 6 0 -0.011821 2.152538 0.381543 15 1 0 0.124784 2.387189 -0.656264 16 1 0 0.874435 2.224195 0.984439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072756 0.000000 3 H 1.074256 1.811240 0.000000 4 C 1.376300 2.126159 2.129381 0.000000 5 H 2.110006 3.057539 2.435574 1.075991 0.000000 6 C 2.415801 2.704154 3.384409 1.387418 2.117625 7 H 2.704883 2.551262 3.761747 2.131145 3.059786 8 H 3.380084 3.758633 4.257598 2.135025 2.438618 9 C 3.257808 3.518243 4.116313 2.772535 3.280153 10 H 3.531267 4.066535 4.222405 2.843691 2.982758 11 H 4.123690 4.218771 5.063967 3.550147 4.103365 12 C 2.782929 2.832952 3.547463 2.938926 3.622506 13 H 3.292951 2.975777 4.105112 3.622923 4.463889 14 C 2.200004 2.502945 2.593295 2.782551 3.292207 15 H 2.502898 3.157818 2.630574 2.832522 2.974862 16 H 2.593294 2.630641 2.741814 3.547174 4.104503 6 7 8 9 10 6 C 0.000000 7 H 1.073304 0.000000 8 H 1.074500 1.809181 0.000000 9 C 2.171309 2.502631 2.578644 0.000000 10 H 2.501601 3.176924 2.642249 1.073268 0.000000 11 H 2.579133 2.643846 2.740677 1.074458 1.809201 12 C 2.772737 2.845114 3.549971 1.387460 2.131047 13 H 3.280784 2.984747 4.103713 2.117741 3.059813 14 C 3.257643 3.532153 4.123173 2.415731 2.704412 15 H 3.518041 4.067259 4.218091 2.704057 2.550714 16 H 4.116225 4.223364 5.063595 3.384380 3.761358 11 12 13 14 15 11 H 0.000000 12 C 2.135136 0.000000 13 H 2.438959 1.075980 0.000000 14 C 3.380078 1.376304 2.110034 0.000000 15 H 3.758457 2.126125 3.057488 1.072738 0.000000 16 H 4.257685 2.129382 2.435582 1.074275 1.811201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070638 -1.206455 0.253606 2 1 0 -0.884835 -1.275380 1.307898 3 1 0 -1.353613 -2.128447 -0.219555 4 6 0 -1.437832 -0.002359 -0.302743 5 1 0 -1.803289 0.000009 -1.314766 6 6 0 -1.055249 1.209297 0.254435 7 1 0 -0.893923 1.275859 1.313456 8 1 0 -1.352943 2.129148 -0.214397 9 6 0 1.055608 1.208989 -0.254352 10 1 0 0.893144 1.275193 -1.313184 11 1 0 1.354056 2.128827 0.213929 12 6 0 1.438050 -0.002808 0.302721 13 1 0 1.804082 -0.000653 1.314527 14 6 0 1.070103 -1.206698 -0.253585 15 1 0 0.884244 -1.275500 -1.307857 16 1 0 1.352827 -2.128854 0.219451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638429 3.6922269 2.3413031 ********************************************************************** 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 -- -11.17129 -11.17059 -11.16906 -11.16840 -11.15268 Alpha occ. eigenvalues -- -11.15266 -1.09030 -1.03894 -0.94110 -0.87888 Alpha occ. eigenvalues -- -0.75852 -0.74720 -0.65321 -0.63648 -0.60356 Alpha occ. eigenvalues -- -0.57839 -0.52953 -0.51192 -0.50432 -0.49680 Alpha occ. eigenvalues -- -0.47987 -0.30335 -0.30122 Alpha virt. eigenvalues -- 0.16166 0.16723 0.28165 0.28802 0.31282 Alpha virt. eigenvalues -- 0.32114 0.32738 0.32995 0.37710 0.38165 Alpha virt. eigenvalues -- 0.38725 0.38750 0.41756 0.53882 0.53991 Alpha virt. eigenvalues -- 0.58175 0.58550 0.87609 0.88021 0.88689 Alpha virt. eigenvalues -- 0.93242 0.98139 0.99516 1.06355 1.07183 Alpha virt. eigenvalues -- 1.07196 1.08430 1.11879 1.13157 1.18514 Alpha virt. eigenvalues -- 1.24483 1.29943 1.30279 1.31655 1.33829 Alpha virt. eigenvalues -- 1.34714 1.38133 1.40411 1.41169 1.43315 Alpha virt. eigenvalues -- 1.46193 1.50832 1.60839 1.65012 1.65447 Alpha virt. eigenvalues -- 1.75910 1.86991 1.97475 2.23893 2.26413 Alpha virt. eigenvalues -- 2.67063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308661 0.397814 0.389994 0.450458 -0.041252 -0.106455 2 H 0.397814 0.468822 -0.023604 -0.051633 0.002208 0.000512 3 H 0.389994 -0.023604 0.470314 -0.046314 -0.002163 0.003068 4 C 0.450458 -0.051633 -0.046314 5.274906 0.406040 0.431706 5 H -0.041252 0.002208 -0.002163 0.406040 0.464552 -0.040775 6 C -0.106455 0.000512 0.003068 0.431706 -0.040775 5.308331 7 H 0.000650 0.001811 -0.000018 -0.051403 0.002192 0.396349 8 H 0.003111 -0.000017 -0.000058 -0.045743 -0.002156 0.389119 9 C -0.016985 0.000329 0.000123 -0.038620 0.000174 0.109756 10 H 0.000339 0.000002 -0.000006 -0.003787 0.000271 -0.012918 11 H 0.000133 -0.000006 0.000000 0.000567 -0.000008 -0.007551 12 C -0.036613 -0.004042 0.000527 -0.039388 0.000025 -0.038588 13 H 0.000106 0.000277 -0.000008 0.000025 0.000003 0.000171 14 C 0.083219 -0.012019 -0.006172 -0.036657 0.000103 -0.017000 15 H -0.012024 0.000545 -0.000279 -0.004052 0.000278 0.000329 16 H -0.006168 -0.000279 -0.000073 0.000527 -0.000008 0.000123 7 8 9 10 11 12 1 C 0.000650 0.003111 -0.016985 0.000339 0.000133 -0.036613 2 H 0.001811 -0.000017 0.000329 0.000002 -0.000006 -0.004042 3 H -0.000018 -0.000058 0.000123 -0.000006 0.000000 0.000527 4 C -0.051403 -0.045743 -0.038620 -0.003787 0.000567 -0.039388 5 H 0.002192 -0.002156 0.000174 0.000271 -0.000008 0.000025 6 C 0.396349 0.389119 0.109756 -0.012918 -0.007551 -0.038588 7 H 0.471218 -0.023722 -0.012869 0.000559 -0.000250 -0.003774 8 H -0.023722 0.471971 -0.007568 -0.000251 -0.000041 0.000568 9 C -0.012869 -0.007568 5.308278 0.396360 0.389126 0.431698 10 H 0.000559 -0.000251 0.396360 0.471232 -0.023711 -0.051426 11 H -0.000250 -0.000041 0.389126 -0.023711 0.471893 -0.045715 12 C -0.003774 0.000568 0.431698 -0.051426 -0.045715 5.274851 13 H 0.000270 -0.000008 -0.040757 0.002192 -0.002151 0.406033 14 C 0.000337 0.000133 -0.106470 0.000657 0.003109 0.450468 15 H 0.000002 -0.000006 0.000508 0.001812 -0.000017 -0.051639 16 H -0.000006 0.000000 0.003069 -0.000018 -0.000058 -0.046314 13 14 15 16 1 C 0.000106 0.083219 -0.012024 -0.006168 2 H 0.000277 -0.012019 0.000545 -0.000279 3 H -0.000008 -0.006172 -0.000279 -0.000073 4 C 0.000025 -0.036657 -0.004052 0.000527 5 H 0.000003 0.000103 0.000278 -0.000008 6 C 0.000171 -0.017000 0.000329 0.000123 7 H 0.000270 0.000337 0.000002 -0.000006 8 H -0.000008 0.000133 -0.000006 0.000000 9 C -0.040757 -0.106470 0.000508 0.003069 10 H 0.002192 0.000657 0.001812 -0.000018 11 H -0.002151 0.003109 -0.000017 -0.000058 12 C 0.406033 0.450468 -0.051639 -0.046314 13 H 0.464517 -0.041241 0.002208 -0.002164 14 C -0.041241 5.308701 0.397827 0.389994 15 H 0.002208 0.397827 0.468851 -0.023612 16 H -0.002164 0.389994 -0.023612 0.470336 Mulliken atomic charges: 1 1 C -0.414985 2 H 0.219280 3 H 0.214670 4 C -0.246633 5 H 0.210514 6 C -0.416177 7 H 0.218653 8 H 0.214669 9 C -0.416153 10 H 0.218694 11 H 0.214682 12 C -0.246670 13 H 0.210526 14 C -0.414990 15 H 0.219270 16 H 0.214650 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018965 2 H 0.000000 3 H 0.000000 4 C -0.036120 5 H 0.000000 6 C 0.017145 7 H 0.000000 8 H 0.000000 9 C 0.017223 10 H 0.000000 11 H 0.000000 12 C -0.036144 13 H 0.000000 14 C 0.018930 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 592.5829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0043 Z= -0.0001 Tot= 0.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0073 YY= -35.6262 ZZ= -36.6296 XY= 0.0022 XZ= 1.9166 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2529 YY= 3.1282 ZZ= 2.1248 XY= 0.0022 XZ= 1.9166 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0055 YYY= -0.2518 ZZZ= 0.0005 XYY= 0.0006 XXY= 0.2553 XXZ= 0.0057 XZZ= -0.0030 YZZ= -0.0287 YYZ= -0.0002 XYZ= -0.0543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.7435 YYYY= -307.8436 ZZZZ= -87.0453 XXXY= 0.0175 XXXZ= 13.5501 YYYX= 0.0115 YYYZ= -0.0029 ZZZX= 2.6064 ZZZY= 0.0008 XXYY= -116.0155 XXZZ= -78.3066 YYZZ= -68.7629 XXYZ= 0.0021 YYXZ= 4.1216 ZZXY= -0.0037 N-N= 2.280379844490D+02 E-N=-9.943548342176D+02 KE= 2.311236209347D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,1,B8,4,A7,6,D6,0 H,9,B9,1,A8,4,D7,0 H,9,B10,1,A9,4,D8,0 C,9,B11,1,A10,4,D9,0 H,12,B12,9,A11,1,D10,0 C,12,B13,9,A12,1,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07275567 B2=1.07425596 B3=1.37630008 B4=1.07599051 B5=1.38741764 B6=1.0733045 B7=1.07449995 B8=3.25780794 B9=1.07326788 B10=1.074458 B11=1.38746034 B12=1.07598039 B13=1.37630356 B14=1.07273767 B15=1.07427525 A1=115.04651216 A2=120.16874927 A3=118.21269976 A4=121.87979177 A5=119.46266845 A6=119.73573546 A7=57.48209818 A8=95.78306348 A9=138.42337246 A10=57.97674128 A11=118.00690249 A12=121.87033867 A13=119.97797049 A14=120.16701843 D1=-155.4519529 D2=-13.93220372 D3=-177.88801606 D4=-29.34549415 D5=179.37240165 D6=-47.80195983 D7=-58.44843186 D8=80.06351778 D9=-179.75244153 D10=-115.80852702 D11=48.18734565 D12=27.89463435 D13=-177.88133967 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|12-Nov-2010|0||# opt=modredun dant hf/3-21g geom=connectivity||chair_ts_exercise_c||0,1|C,-0.0052019 809,-0.0181240834,0.0234934245|H,-0.0043598689,-0.2538410409,1.0700312 997|H,0.948941645,-0.1034348421,-0.4626730852|C,-1.1662158978,-0.13351 97163,-0.706528787|H,-1.1000422036,-0.0803399051,-1.7791650397|C,-2.41 63511889,0.0134007,-0.123001697|H,-2.5505762338,-0.2457324549,0.909866 2468|H,-3.3002986,-0.0737056228,-0.7276500253|C,-2.4222774869,2.157106 2826,0.2220669739|H,-2.4205384719,2.4160871559,-0.8194846678|H,-3.3742 461502,2.2585597229,0.7098403301|C,-1.2538920599,2.2862344578,0.959120 2924|H,-1.3245768402,2.2337022434,2.0314904874|C,-0.0118207234,2.15253 80638,0.3815429761|H,0.1247839229,2.3871892915,-0.6562643696|H,0.87443 50987,2.2241951413,0.9844386459||Version=IA32W-G03RevE.01|State=1-A|HF =-231.6158919|RMSD=2.183e-009|RMSF=3.289e-003|Thermal=0.|Dipole=0.0016 833,-0.0000341,0.0000462|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Nov 12 14:31:51 2010.