Entering Link 1 = C:\G03W\l1.exe PID= 3564. 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 19-Mar-2011 ****************************************** %chk=G:/comp labs/Module 3/chairboat/chair-opt2-2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 C 6 B9 2 A8 1 D7 0 H 10 B10 6 A9 2 D8 0 C 10 B11 6 A10 2 D9 0 C 12 B12 10 A11 6 D10 0 H 12 B13 10 A12 6 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.07597 B2 1.38121 B3 1.07288 B4 1.07423 B5 1.38134 B6 1.07425 B7 1.07288 B8 2.5972 B9 2.2 B10 1.07292 B11 1.38137 B12 1.38126 B13 1.07599 B14 1.07292 B15 1.07426 A1 118.10229 A2 119.75935 A3 120.03255 A4 118.10092 A5 120.02778 A6 119.76593 A7 123.72644 A8 99.64489 A9 93.93024 A10 99.62596 A11 121.97484 A12 118.1002 A13 119.76956 A14 120.04107 D1 -167.67275 D2 -14.44032 D3 164.9235 D4 14.40973 D5 167.6335 D6 -93.24223 D7 -92.15756 D8 66.09684 D9 -54.99906 D10 72.19818 D11 -92.13005 D12 27.99486 D13 -178.72268 The following ModRedundant input section has been read: B 6 10 D B 3 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(2,3) 1.3812 estimate D2E/DX2 ! ! R3 R(2,6) 1.3813 estimate D2E/DX2 ! ! R4 R(2,10) 2.7868 estimate D2E/DX2 ! ! R5 R(2,11) 2.845 estimate D2E/DX2 ! ! R6 R(2,13) 2.7869 estimate D2E/DX2 ! ! R7 R(2,15) 2.8449 estimate D2E/DX2 ! ! R8 R(3,4) 1.0729 estimate D2E/DX2 ! ! R9 R(3,5) 1.0742 estimate D2E/DX2 ! ! R10 R(3,12) 2.7863 estimate D2E/DX2 ! ! R11 R(3,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5128 estimate D2E/DX2 ! ! R13 R(3,16) 2.5974 estimate D2E/DX2 ! ! R14 R(4,12) 2.8437 estimate D2E/DX2 ! ! R15 R(4,13) 2.5123 estimate D2E/DX2 ! ! R16 R(5,13) 2.598 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.5972 estimate D2E/DX2 ! ! R20 R(6,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,11) 2.5129 estimate D2E/DX2 ! ! R22 R(6,12) 2.7865 estimate D2E/DX2 ! ! R23 R(7,10) 2.5977 estimate D2E/DX2 ! ! R24 R(8,10) 2.5129 estimate D2E/DX2 ! ! R25 R(8,12) 2.8446 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.3813 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0729 estimate D2E/DX2 ! ! R32 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(1,2,3) 118.1023 estimate D2E/DX2 ! ! A2 A(1,2,6) 118.1009 estimate D2E/DX2 ! ! A3 A(3,2,6) 121.9694 estimate D2E/DX2 ! ! A4 A(2,3,4) 119.7594 estimate D2E/DX2 ! ! A5 A(2,3,5) 120.0325 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9992 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0278 estimate D2E/DX2 ! ! A8 A(2,6,8) 119.7659 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9943 estimate D2E/DX2 ! ! A10 A(9,10,11) 115.0003 estimate D2E/DX2 ! ! A11 A(9,10,12) 120.0388 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7715 estimate D2E/DX2 ! ! A13 A(10,12,13) 121.9748 estimate D2E/DX2 ! ! A14 A(10,12,14) 118.1002 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1023 estimate D2E/DX2 ! ! A16 A(12,13,15) 119.7696 estimate D2E/DX2 ! ! A17 A(12,13,16) 120.0411 estimate D2E/DX2 ! ! A18 A(15,13,16) 115.0009 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -167.6728 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -14.4403 estimate D2E/DX2 ! ! D3 D(6,2,3,4) 28.0194 estimate D2E/DX2 ! ! D4 D(6,2,3,5) -178.7482 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 14.4097 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 167.6335 estimate D2E/DX2 ! ! D7 D(3,2,6,7) 178.7178 estimate D2E/DX2 ! ! D8 D(3,2,6,8) -28.0584 estimate D2E/DX2 ! ! D9 D(9,10,12,13) 178.7167 estimate D2E/DX2 ! ! D10 D(9,10,12,14) 14.3885 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -28.0034 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 167.6683 estimate D2E/DX2 ! ! D13 D(10,12,13,15) 27.9949 estimate D2E/DX2 ! ! D14 D(10,12,13,16) -178.7227 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -167.6772 estimate D2E/DX2 ! ! D16 D(14,12,13,16) -14.3948 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.075975 3 6 0 1.218373 0.000000 1.726588 4 1 0 1.259513 -0.198846 2.780075 5 1 0 2.116871 -0.231917 1.185395 6 6 0 -1.176568 0.316945 1.726624 7 1 0 -2.104352 0.327171 1.185217 8 1 0 -1.268377 0.135110 2.779990 9 1 0 -1.788312 2.715243 2.513629 10 6 0 -0.889630 2.484276 1.972268 11 1 0 -0.930885 2.683778 0.918871 12 6 0 0.328841 2.483669 2.623051 13 6 0 1.505445 2.167299 1.972365 14 1 0 0.328721 2.483062 3.699042 15 1 0 1.597135 2.349079 0.918944 16 1 0 2.433280 2.156610 2.513699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113183 1.381206 0.000000 4 H 3.058551 2.128349 1.072878 0.000000 5 H 2.437230 2.132346 1.074232 1.810846 0.000000 6 C 2.113291 1.381344 2.415823 2.703755 3.382443 7 H 2.437227 2.132433 3.382400 3.759768 4.258087 8 H 3.058656 2.128544 2.704041 2.549854 3.759966 9 H 4.109615 3.554920 4.127001 4.225180 5.069558 10 C 3.294376 2.786828 3.267364 3.531362 4.127460 11 H 2.985555 2.844977 3.531909 4.070804 4.226243 12 C 3.627278 2.944520 2.786311 2.843711 3.555041 13 C 3.294506 2.786945 2.200000 2.512274 2.597961 14 H 4.467277 3.626863 3.293577 2.983874 4.109381 15 H 2.985544 2.844938 2.512752 3.173282 2.646255 16 H 4.109806 3.555119 2.597404 2.645158 2.751285 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072880 1.810812 0.000000 9 H 2.597199 2.750900 2.645443 0.000000 10 C 2.200000 2.597712 2.512857 1.074266 0.000000 11 H 2.512911 2.646047 3.173857 1.810917 1.072915 12 C 2.786492 3.555037 2.844551 2.132590 1.381373 13 C 3.267628 4.127506 3.532158 3.382609 2.415959 14 H 3.293690 4.109383 2.984671 2.437405 2.113321 15 H 3.532046 4.226112 4.071402 3.760099 2.704028 16 H 4.127331 5.069696 4.226067 4.258393 3.382639 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.704127 1.381260 0.000000 14 H 3.058797 1.075990 2.113243 0.000000 15 H 2.550080 2.128536 1.072915 3.058720 0.000000 16 H 3.760185 2.132508 1.074260 2.437371 1.810919 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 1 0 -1.803994 -0.000853 -1.317497 2 6 0 -1.440497 -0.000680 -0.304781 3 6 0 -1.069654 -1.208343 0.253571 4 1 0 -0.894179 -1.275136 1.309892 5 1 0 -1.357475 -2.129640 -0.217963 6 6 0 -1.070841 1.207479 0.253623 7 1 0 -1.359225 2.128446 -0.218250 8 1 0 -0.896018 1.274717 1.310027 9 1 0 1.356820 2.129787 0.218265 10 6 0 1.069853 1.208432 -0.253753 11 1 0 0.895006 1.275425 -1.310203 12 6 0 1.440199 0.000592 0.304958 13 6 0 1.071070 -1.207527 -0.253675 14 1 0 1.803119 0.000803 1.317897 15 1 0 0.896163 -1.274655 -1.310107 16 1 0 1.359004 -2.128606 0.218281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619578 3.6638755 2.3301533 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 227.7235492210 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) = -231.615185238 A.U. after 11 cycles Convg = 0.3088D-08 -V/T = 2.0022 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15286 -1.08958 -1.03947 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28180 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87533 0.88084 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07224 1.08353 1.11644 1.13239 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30017 1.30330 1.31632 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40394 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46201 1.51049 1.60782 1.64798 1.65629 Alpha virt. eigenvalues -- 1.75795 1.86357 1.97261 2.23378 2.26201 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464234 0.405898 -0.040912 0.002197 -0.002141 -0.040899 2 C 0.405898 5.272761 0.441320 -0.051693 -0.046115 0.441269 3 C -0.040912 0.441320 5.304216 0.397123 0.389724 -0.106050 4 H 0.002197 -0.051693 0.397123 0.469756 -0.023622 0.000586 5 H -0.002141 -0.046115 0.389724 -0.023622 0.470956 0.003066 6 C -0.040899 0.441269 -0.106050 0.000586 0.003066 5.304113 7 H -0.002142 -0.046114 0.003067 -0.000016 -0.000058 0.389704 8 H 0.002196 -0.051665 0.000584 0.001814 -0.000016 0.397102 9 H -0.000007 0.000512 0.000124 -0.000005 0.000000 -0.006588 10 C 0.000134 -0.036277 -0.016859 0.000323 0.000124 0.096471 11 H 0.000265 -0.003736 0.000322 0.000002 -0.000005 -0.011840 12 C 0.000025 -0.038466 -0.036330 -0.003754 0.000512 -0.036305 13 C 0.000130 -0.036262 0.096335 -0.011875 -0.006567 -0.016852 14 H 0.000003 0.000026 0.000131 0.000266 -0.000007 0.000132 15 H 0.000265 -0.003738 -0.011843 0.000524 -0.000245 0.000322 16 H -0.000007 0.000512 -0.006579 -0.000246 -0.000047 0.000124 7 8 9 10 11 12 1 H -0.002142 0.002196 -0.000007 0.000134 0.000265 0.000025 2 C -0.046114 -0.051665 0.000512 -0.036277 -0.003736 -0.038466 3 C 0.003067 0.000584 0.000124 -0.016859 0.000322 -0.036330 4 H -0.000016 0.001814 -0.000005 0.000323 0.000002 -0.003754 5 H -0.000058 -0.000016 0.000000 0.000124 -0.000005 0.000512 6 C 0.389704 0.397102 -0.006588 0.096471 -0.011840 -0.036305 7 H 0.470989 -0.023632 -0.000047 -0.006573 -0.000245 0.000513 8 H -0.023632 0.469745 -0.000246 -0.011853 0.000523 -0.003746 9 H -0.000047 -0.000246 0.470936 0.389699 -0.023618 -0.046102 10 C -0.006573 -0.011853 0.389699 5.304051 0.397096 0.441271 11 H -0.000245 0.000523 -0.023618 0.397096 0.469679 -0.051654 12 C 0.000513 -0.003746 -0.046102 0.441271 -0.051654 5.272816 13 C 0.000123 0.000322 0.003064 -0.106014 0.000589 0.441327 14 H -0.000007 0.000266 -0.002137 -0.040890 0.002194 0.405887 15 H -0.000005 0.000002 -0.000016 0.000587 0.001812 -0.051666 16 H 0.000000 -0.000005 -0.000058 0.003064 -0.000016 -0.046108 13 14 15 16 1 H 0.000130 0.000003 0.000265 -0.000007 2 C -0.036262 0.000026 -0.003738 0.000512 3 C 0.096335 0.000131 -0.011843 -0.006579 4 H -0.011875 0.000266 0.000524 -0.000246 5 H -0.006567 -0.000007 -0.000245 -0.000047 6 C -0.016852 0.000132 0.000322 0.000124 7 H 0.000123 -0.000007 -0.000005 0.000000 8 H 0.000322 0.000266 0.000002 -0.000005 9 H 0.003064 -0.002137 -0.000016 -0.000058 10 C -0.106014 -0.040890 0.000587 0.003064 11 H 0.000589 0.002194 0.001812 -0.000016 12 C 0.441327 0.405887 -0.051666 -0.046108 13 C 5.304137 -0.040899 0.397108 0.389712 14 H -0.040899 0.464193 0.002195 -0.002138 15 H 0.397108 0.002195 0.469674 -0.023616 16 H 0.389712 -0.002138 -0.023616 0.470927 Mulliken atomic charges: 1 1 H 0.210762 2 C -0.248232 3 C -0.414373 4 H 0.218622 5 H 0.214443 6 C -0.414356 7 H 0.214444 8 H 0.218610 9 H 0.214489 10 C -0.414354 11 H 0.218632 12 C -0.248219 13 C -0.414377 14 H 0.210785 15 H 0.218640 16 H 0.214484 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.037470 3 C 0.018692 4 H 0.000000 5 H 0.000000 6 C 0.018698 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018767 11 H 0.000000 12 C -0.037433 13 C 0.018747 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6219 ZZ= -36.6086 XY= -0.0043 XZ= 1.9051 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2400 YY= 3.1133 ZZ= 2.1267 XY= -0.0043 XZ= 1.9051 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0086 YYY= -0.0004 ZZZ= -0.0001 XYY= -0.0006 XXY= -0.0007 XXZ= -0.0043 XZZ= 0.0028 YZZ= 0.0015 YYZ= 0.0010 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9012 YYYY= -307.7458 ZZZZ= -87.0889 XXXY= -0.0299 XXXZ= 13.5665 YYYX= -0.0080 YYYZ= 0.0057 ZZZX= 2.5941 ZZZY= 0.0027 XXYY= -116.4067 XXZZ= -78.7485 YYZZ= -68.7585 XXYZ= 0.0040 YYXZ= 4.1287 ZZXY= -0.0032 N-N= 2.277235492210D+02 E-N=-9.937201845561D+02 KE= 2.311162118846D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003609 -0.000003254 -0.000012092 2 6 -0.000050550 0.000071528 -0.000027096 3 6 0.001510904 0.011029325 0.001291717 4 1 0.000015839 -0.000005632 0.000023368 5 1 0.000028829 0.000029644 -0.000005020 6 6 0.001465155 0.011105277 0.001216503 7 1 -0.000011464 0.000011027 -0.000001964 8 1 0.000006476 0.000027174 0.000028741 9 1 0.000017214 0.000019378 -0.000001223 10 6 -0.001455735 -0.011191000 -0.001222922 11 1 0.000005973 -0.000010142 0.000003741 12 6 -0.000046325 0.000043714 -0.000017953 13 6 -0.001471054 -0.011124276 -0.001279228 14 1 -0.000001840 -0.000001403 -0.000001333 15 1 -0.000001031 -0.000005768 0.000004187 16 1 -0.000008784 0.000004408 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.011191000 RMS 0.003256316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003363647 RMS 0.001072251 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000042 0.000041 -0.000016 2 6 0 -0.000032 0.000094 1.075959 3 6 0 1.218553 0.000377 1.726646 4 1 0 1.259609 -0.198853 2.780225 5 1 0 2.117034 -0.231906 1.185218 6 6 0 -1.176674 0.316949 1.726638 7 1 0 -2.104445 0.327087 1.185273 8 1 0 -1.268482 0.135137 2.780018 9 1 0 -1.788380 2.715347 2.513572 10 6 0 -0.889733 2.484300 1.972254 11 1 0 -0.930994 2.683778 0.918843 12 6 0 0.328786 2.483587 2.623068 13 6 0 1.505521 2.166888 1.972307 14 1 0 0.328669 2.483033 3.699058 15 1 0 1.597230 2.349061 0.918795 16 1 0 2.433435 2.156557 2.513876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113372 1.381428 0.000000 4 H 3.058761 2.128567 1.073035 0.000000 5 H 2.437333 2.132540 1.074415 1.811164 0.000000 6 C 2.113345 1.381401 2.416057 2.703992 3.382734 7 H 2.437289 2.132470 3.382623 3.759966 4.258328 8 H 3.058722 2.128620 2.704274 2.550058 3.760296 9 H 4.109643 3.554930 4.126980 4.225388 5.069821 10 C 3.294380 2.786789 3.267272 3.531543 4.127693 11 H 2.985535 2.844915 3.531819 4.071000 4.226422 12 C 3.627216 2.944386 2.785963 2.843697 3.555157 13 C 3.294238 2.786598 2.199198 2.511958 2.597628 14 H 4.467265 3.626801 3.293309 2.983859 4.109566 15 H 2.985529 2.844924 2.512436 3.173447 2.646236 16 H 4.109991 3.555235 2.597071 2.645139 2.751399 6 7 8 9 10 6 C 0.000000 7 H 1.074214 0.000000 8 H 1.072891 1.810770 0.000000 9 H 2.597260 2.751011 2.645519 0.000000 10 C 2.200016 2.597773 2.512866 1.074232 0.000000 11 H 2.512921 2.646122 3.173869 1.810875 1.072926 12 C 2.786452 3.555047 2.844489 2.132626 1.381430 13 C 3.267537 4.127486 3.532067 3.382833 2.416194 14 H 3.293694 4.109411 2.984651 2.437467 2.113376 15 H 3.532227 4.226320 4.071598 3.760297 2.704265 16 H 4.127564 5.069960 4.226246 4.258634 3.382930 11 12 13 14 15 11 H 0.000000 12 C 2.128733 0.000000 13 C 2.704360 1.381482 0.000000 14 H 3.058863 1.075990 2.113432 0.000000 15 H 2.550284 2.128754 1.073073 3.058931 0.000000 16 H 3.760515 2.132702 1.074443 2.437474 1.811237 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 1 0 1.804030 0.000812 -1.317436 2 6 0 1.440434 0.000642 -0.304757 3 6 0 1.069247 1.208477 0.253543 4 1 0 0.894058 1.275238 1.310074 5 1 0 1.357513 2.129806 -0.218075 6 6 0 1.070834 -1.207579 0.253691 7 1 0 1.359308 -2.128521 -0.218098 8 1 0 0.895933 -1.274819 1.310092 9 1 0 -1.356899 -2.129864 0.218114 10 6 0 -1.069843 -1.208534 -0.253821 11 1 0 -0.894918 -1.275529 -1.310269 12 6 0 -1.440136 -0.000633 0.304934 13 6 0 -1.070666 1.207660 -0.253648 14 1 0 -1.803155 -0.000849 1.317836 15 1 0 -0.896045 1.274755 -1.310289 16 1 0 -1.359046 2.128769 0.218393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612250 3.6645226 2.3302472 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 227.7188439496 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) = -231.615201906 A.U. after 12 cycles Convg = 0.7107D-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 1 -0.000000951 -0.000000629 -0.000009121 2 6 -0.000115345 0.000089229 0.000075399 3 6 0.001525017 0.011052409 0.001297372 4 1 0.000024420 0.000007588 -0.000093167 5 1 -0.000073427 0.000063669 0.000078125 6 6 0.001613651 0.010968233 0.001158122 7 1 -0.000029649 0.000021397 -0.000022469 8 1 0.000015145 0.000042576 0.000021631 9 1 -0.000003052 0.000014060 0.000019269 10 6 -0.001276736 -0.011097350 -0.001164571 11 1 0.000010342 -0.000027259 0.000010870 12 6 -0.000113527 0.000043621 -0.000120306 13 6 -0.001463362 -0.011150330 -0.001285192 14 1 0.000000041 -0.000004615 -0.000004302 15 1 0.000003753 -0.000020875 0.000120831 16 1 -0.000116322 -0.000001725 -0.000082491 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150330 RMS 0.003242924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003314046 RMS 0.001057596 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000052 0.000029 -0.000016 2 6 0 0.000055 0.000082 1.075959 3 6 0 1.218477 -0.000023 1.726602 4 1 0 1.259622 -0.198846 2.780104 5 1 0 2.116939 -0.232021 1.185451 6 6 0 -1.176644 0.317356 1.726682 7 1 0 -2.104506 0.327224 1.185040 8 1 0 -1.268472 0.135128 2.780139 9 1 0 -1.788475 2.715232 2.513805 10 6 0 -0.889810 2.483900 1.972210 11 1 0 -0.930982 2.683784 0.918722 12 6 0 0.328873 2.483576 2.623068 13 6 0 1.505551 2.167294 1.972351 14 1 0 0.328764 2.483021 3.699058 15 1 0 1.597240 2.349051 0.918916 16 1 0 2.433373 2.156693 2.513642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113237 1.381263 0.000000 4 H 3.058617 2.128425 1.072888 0.000000 5 H 2.437292 2.132383 1.074198 1.810804 0.000000 6 C 2.113480 1.381566 2.416057 2.703988 3.382667 7 H 2.437331 2.132627 3.382691 3.760098 4.258328 8 H 3.058867 2.128762 2.704278 2.550058 3.760164 9 H 4.109800 3.555036 4.127234 4.225359 5.069821 10 C 3.294108 2.786481 3.267272 3.531271 4.127439 11 H 2.985540 2.844962 3.532091 4.071000 4.226451 12 C 3.627217 2.944386 2.786271 2.843649 3.555051 13 C 3.294511 2.786906 2.200016 2.512283 2.598023 14 H 4.467265 3.626801 3.293582 2.983854 4.109409 15 H 2.985524 2.844876 2.512761 3.173293 2.646331 16 H 4.109834 3.555129 2.597466 2.645234 2.751396 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.073038 1.811131 0.000000 9 H 2.596865 2.751013 2.645424 0.000000 10 C 2.199198 2.597379 2.512541 1.074448 0.000000 11 H 2.512595 2.646028 3.174023 1.811235 1.073073 12 C 2.786144 3.555153 2.844536 2.132784 1.381595 13 C 3.267537 4.127739 3.532339 3.382900 2.416194 14 H 3.293422 4.109568 2.984656 2.437508 2.113511 15 H 3.531955 4.226291 4.071598 3.760429 2.704261 16 H 4.127310 5.069960 4.226275 4.258634 3.382862 11 12 13 14 15 11 H 0.000000 12 C 2.128876 0.000000 13 C 2.704364 1.381317 0.000000 14 H 3.059008 1.075990 2.113298 0.000000 15 H 2.550284 2.128611 1.072926 3.058786 0.000000 16 H 3.760382 2.132544 1.074226 2.437433 1.810877 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 1 0 -1.804030 -0.000898 -1.317436 2 6 0 -1.440434 -0.000721 -0.304757 3 6 0 -1.069645 -1.208445 0.253639 4 1 0 -0.894092 -1.275240 1.309958 5 1 0 -1.357554 -2.129718 -0.217812 6 6 0 -1.070436 1.207612 0.253596 7 1 0 -1.359267 2.128609 -0.218361 8 1 0 -0.895900 1.274817 1.310208 9 1 0 1.356858 2.129952 0.218376 10 6 0 1.069446 1.208566 -0.253725 11 1 0 0.894885 1.275527 -1.310385 12 6 0 1.440136 0.000553 0.304934 13 6 0 1.071063 -1.207627 -0.253744 14 1 0 1.803156 0.000762 1.317836 15 1 0 0.896078 -1.274757 -1.310173 16 1 0 1.359087 -2.128681 0.218130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612251 3.6645225 2.3302472 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 227.7188451578 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) = -231.615201962 A.U. after 12 cycles Convg = 0.9530D-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 1 -0.000005487 -0.000000059 -0.000009126 2 6 0.000016830 0.000071726 0.000075275 3 6 0.001331796 0.010935661 0.001233311 4 1 0.000011474 0.000011486 0.000016255 5 1 0.000049100 0.000034916 -0.000025541 6 6 0.001457419 0.011131279 0.001222420 7 1 0.000096065 0.000017233 0.000081158 8 1 0.000001657 0.000042272 -0.000087920 9 1 0.000119416 -0.000014483 -0.000084268 10 6 -0.001470022 -0.011214180 -0.001228994 11 1 -0.000002597 -0.000023515 0.000120425 12 6 0.000018675 0.000026099 -0.000120235 13 6 -0.001619540 -0.010987272 -0.001220844 14 1 -0.000004487 -0.000004010 -0.000004300 15 1 -0.000009705 -0.000021164 0.000011313 16 1 0.000009406 -0.000005990 0.000021071 ------------------------------------------------------------------- Cartesian Forces: Max 0.011214180 RMS 0.003242829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003325245 RMS 0.001057497 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04172 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02423 0.02566 0.02609 Eigenvalues --- 0.02855 0.10578 0.12561 0.13774 0.14440 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32778 0.33018 Eigenvalues --- 0.33538 0.33758 0.33817 0.34933 0.35819 Eigenvalues --- 0.36473 0.36484 0.36643 0.43580 0.43871 Eigenvalues --- 0.45355 0.461571000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10942 0.10928 -0.15292 0.03255 R6 R7 R8 R9 R10 1 0.15405 -0.03245 -0.00092 -0.00703 0.15396 R11 R12 R13 R14 R15 1 0.37496 0.09945 0.21708 -0.03252 0.09937 R16 R17 R18 R19 R20 1 0.21719 0.00695 0.00078 -0.21741 -0.37450 R21 R22 R23 R24 R25 1 -0.09967 -0.15291 -0.21756 -0.09964 0.03255 R26 R27 R28 R29 R30 1 0.00693 0.00078 0.10928 -0.10942 -0.00003 R31 R32 A1 A2 A3 1 -0.00093 -0.00701 0.01143 -0.01111 -0.00042 A4 A5 A6 A7 A8 1 0.04772 0.05014 0.01651 -0.05021 -0.04770 A9 A10 A11 A12 A13 1 -0.01634 -0.01626 -0.05013 -0.04764 -0.00040 A14 A15 A16 A17 A18 1 -0.01112 0.01143 0.04766 0.05004 0.01647 D1 D2 D3 D4 D5 1 -0.11801 0.16264 -0.11596 0.16470 0.16259 D6 D7 D8 D9 D10 1 -0.11767 0.16391 -0.11634 0.16408 0.16274 D11 D12 D13 D14 D15 1 -0.11630 -0.11764 -0.11603 0.16478 -0.11808 D16 1 0.16273 RFO step: Lambda0=1.563697262D-10 Lambda=-7.50250673D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561308 RMS(Int)= 0.00039099 Iteration 2 RMS(Cart)= 0.00030205 RMS(Int)= 0.00027153 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 -0.00106 -0.00106 2.03224 R2 2.61010 0.00127 0.00000 0.00032 0.00022 2.61033 R3 2.61036 0.00120 0.00000 -0.00024 -0.00033 2.61003 R4 5.26634 -0.00166 0.00000 -0.04277 -0.04285 5.22349 R5 5.37623 -0.00034 0.00000 -0.01835 -0.01806 5.35817 R6 5.26656 -0.00165 0.00000 -0.04293 -0.04301 5.22355 R7 5.37615 -0.00034 0.00000 -0.01831 -0.01801 5.35814 R8 2.02745 0.00073 0.00000 -0.00024 -0.00024 2.02720 R9 2.03000 0.00066 0.00000 0.00081 0.00082 2.03082 R10 5.26536 -0.00163 0.00000 -0.04266 -0.04274 5.22263 R11 4.15740 -0.00335 0.00000 -0.10039 -0.10048 4.05692 R12 4.74841 -0.00130 0.00000 -0.06355 -0.06370 4.68471 R13 4.90838 -0.00116 0.00000 -0.06844 -0.06845 4.83993 R14 5.37384 -0.00031 0.00000 -0.01794 -0.01764 5.35620 R15 4.74751 -0.00130 0.00000 -0.06346 -0.06361 4.68389 R16 4.90943 -0.00117 0.00000 -0.06873 -0.06875 4.84069 R17 2.03003 0.00065 0.00000 0.00086 0.00087 2.03090 R18 2.02745 0.00075 0.00000 -0.00017 -0.00016 2.02729 R19 4.90799 -0.00115 0.00000 -0.06841 -0.06842 4.83957 R20 4.15740 -0.00336 0.00000 -0.10055 -0.10063 4.05677 R21 4.74871 -0.00133 0.00000 -0.06461 -0.06477 4.68395 R22 5.26571 -0.00165 0.00000 -0.04263 -0.04272 5.22299 R23 4.90896 -0.00116 0.00000 -0.06872 -0.06874 4.84023 R24 4.74861 -0.00133 0.00000 -0.06465 -0.06480 4.68381 R25 5.37542 -0.00032 0.00000 -0.01823 -0.01793 5.35749 R26 2.03007 0.00062 0.00000 0.00083 0.00084 2.03090 R27 2.02752 0.00072 0.00000 -0.00019 -0.00019 2.02733 R28 2.61042 0.00114 0.00000 -0.00028 -0.00037 2.61004 R29 2.61020 0.00119 0.00000 0.00026 0.00016 2.61037 R30 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R31 2.02752 0.00071 0.00000 -0.00026 -0.00026 2.02726 R32 2.03006 0.00063 0.00000 0.00078 0.00078 2.03084 A1 2.06127 -0.00002 0.00000 0.00282 0.00261 2.06388 A2 2.06125 -0.00002 0.00000 0.00286 0.00265 2.06390 A3 2.12877 -0.00006 0.00000 -0.01652 -0.01705 2.11171 A4 2.09020 -0.00034 0.00000 -0.00800 -0.00860 2.08160 A5 2.09496 -0.00052 0.00000 -0.01166 -0.01208 2.08289 A6 2.00711 0.00002 0.00000 -0.00309 -0.00355 2.00356 A7 2.09488 -0.00052 0.00000 -0.01164 -0.01205 2.08283 A8 2.09031 -0.00036 0.00000 -0.00798 -0.00857 2.08174 A9 2.00703 0.00003 0.00000 -0.00305 -0.00351 2.00351 A10 2.00713 0.00004 0.00000 -0.00306 -0.00352 2.00361 A11 2.09507 -0.00055 0.00000 -0.01169 -0.01210 2.08297 A12 2.09041 -0.00037 0.00000 -0.00800 -0.00860 2.08180 A13 2.12886 -0.00005 0.00000 -0.01652 -0.01705 2.11181 A14 2.06124 -0.00003 0.00000 0.00286 0.00265 2.06389 A15 2.06127 -0.00002 0.00000 0.00281 0.00260 2.06387 A16 2.09037 -0.00035 0.00000 -0.00803 -0.00863 2.08175 A17 2.09511 -0.00055 0.00000 -0.01172 -0.01214 2.08298 A18 2.00714 0.00003 0.00000 -0.00309 -0.00356 2.00359 D1 -2.92644 0.00102 0.00000 0.02112 0.02097 -2.90547 D2 -0.25203 -0.00101 0.00000 -0.03466 -0.03448 -0.28651 D3 0.48903 0.00145 0.00000 0.06609 0.06577 0.55480 D4 -3.11974 -0.00058 0.00000 0.01031 0.01032 -3.10943 D5 0.25150 0.00103 0.00000 0.03459 0.03442 0.28591 D6 2.92576 -0.00103 0.00000 -0.02096 -0.02081 2.90494 D7 3.11921 0.00060 0.00000 -0.01039 -0.01039 3.10882 D8 -0.48971 -0.00145 0.00000 -0.06594 -0.06562 -0.55533 D9 3.11920 0.00062 0.00000 -0.01031 -0.01032 3.10888 D10 0.25113 0.00105 0.00000 0.03475 0.03457 0.28570 D11 -0.48875 -0.00148 0.00000 -0.06620 -0.06588 -0.55463 D12 2.92636 -0.00105 0.00000 -0.02114 -0.02099 2.90537 D13 0.48860 0.00147 0.00000 0.06628 0.06596 0.55457 D14 -3.11930 -0.00061 0.00000 0.01018 0.01019 -3.10911 D15 -2.92652 0.00104 0.00000 0.02122 0.02108 -2.90544 D16 -0.25124 -0.00104 0.00000 -0.03488 -0.03470 -0.28594 Item Value Threshold Converged? Maximum Force 0.003364 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.051479 0.001800 NO RMS Displacement 0.015707 0.001200 NO Predicted change in Energy=-2.253573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000452 -0.004731 -0.000891 2 6 0 -0.000356 -0.002593 1.074522 3 6 0 1.216150 0.027039 1.728200 4 1 0 1.252630 -0.189004 2.778337 5 1 0 2.111242 -0.218012 1.186290 6 6 0 -1.167315 0.342583 1.727737 7 1 0 -2.095091 0.339409 1.185320 8 1 0 -1.259430 0.143123 2.777793 9 1 0 -1.782492 2.701127 2.513545 10 6 0 -0.887378 2.457035 1.971156 11 1 0 -0.924338 2.673660 0.921087 12 6 0 0.329158 2.486294 2.624478 13 6 0 1.496200 2.141658 1.970752 14 1 0 0.329525 2.487911 3.699902 15 1 0 1.587857 2.341215 0.920689 16 1 0 2.424146 2.144767 2.512816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075416 0.000000 3 C 2.114447 1.381325 0.000000 4 H 3.054223 2.123136 1.072751 0.000000 5 H 2.431900 2.125498 1.074665 1.809052 0.000000 6 C 2.114321 1.381170 2.404262 2.691185 3.369921 7 H 2.431675 2.125360 3.369957 3.744884 4.243107 8 H 3.054174 2.123119 2.691397 2.533920 3.744960 9 H 4.101186 3.543572 4.093821 4.199398 5.044219 10 C 3.276568 2.764151 3.223156 3.497527 4.094339 11 H 2.979495 2.835422 3.498246 4.047643 4.200815 12 C 3.634063 2.950509 2.763694 2.834377 3.543654 13 C 3.276329 2.764186 2.146829 2.478610 2.561582 14 H 4.474151 3.633738 3.275608 2.977798 4.100583 15 H 2.979177 2.835405 2.479042 3.156777 2.625665 16 H 4.100944 3.543734 2.561180 2.624774 2.727692 6 7 8 9 10 6 C 0.000000 7 H 1.074707 0.000000 8 H 1.072794 1.809097 0.000000 9 H 2.560990 2.727566 2.624273 0.000000 10 C 2.146748 2.561338 2.478563 1.074708 0.000000 11 H 2.478637 2.624731 3.156464 1.809172 1.072817 12 C 2.763887 3.543625 2.835060 2.125447 1.381175 13 C 3.223359 4.094188 3.498422 3.370082 2.404351 14 H 3.276034 4.100969 2.978773 2.431773 2.114325 15 H 3.498118 4.200162 4.048146 3.745128 2.691409 16 H 4.094241 5.044310 4.200657 4.243270 3.370029 11 12 13 14 15 11 H 0.000000 12 C 2.123181 0.000000 13 C 2.691435 1.381346 0.000000 14 H 3.054257 1.075426 2.114470 0.000000 15 H 2.534096 2.123268 1.072780 3.054332 0.000000 16 H 3.745087 2.125579 1.074675 2.431946 1.809099 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 1 0 -1.819358 -0.000884 -1.302033 2 6 0 -1.445860 -0.000554 -0.293560 3 6 0 -1.042204 -1.202495 0.254581 4 1 0 -0.875911 -1.266946 1.312403 5 1 0 -1.346796 -2.122122 -0.210624 6 6 0 -1.043260 1.201766 0.254135 7 1 0 -1.348200 2.120985 -0.211745 8 1 0 -0.877452 1.266974 1.312030 9 1 0 1.346289 2.122056 0.211749 10 6 0 1.042426 1.202533 -0.254236 11 1 0 0.876638 1.267537 -1.312170 12 6 0 1.445616 0.000513 0.293698 13 6 0 1.043352 -1.201818 -0.254664 14 1 0 1.818666 0.000506 1.302347 15 1 0 0.877575 -1.266559 -1.312579 16 1 0 1.348129 -2.121214 0.210899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075087 3.7389739 2.3676728 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 228.9402332256 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) = -231.616931897 A.U. after 11 cycles Convg = 0.9108D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041023 -0.000343772 -0.000379688 2 6 0.000731222 0.004835488 -0.000330406 3 6 0.003984700 0.006268627 0.001081986 4 1 0.000554373 0.000557909 0.000535758 5 1 0.000827092 0.000497242 0.000636150 6 6 -0.002339096 0.007052072 0.001144933 7 1 -0.000648226 0.000684524 0.000656523 8 1 -0.000376437 0.000703827 0.000506522 9 1 -0.000789237 -0.000472499 -0.000656398 10 6 -0.004080359 -0.006261907 -0.001156292 11 1 -0.000543746 -0.000571175 -0.000485384 12 6 -0.000538736 -0.004779536 0.000307847 13 6 0.002178846 -0.007147200 -0.001079932 14 1 0.000050116 0.000338107 0.000371695 15 1 0.000374704 -0.000695142 -0.000516001 16 1 0.000655806 -0.000666567 -0.000637315 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147200 RMS 0.002430646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004799834 RMS 0.001656915 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04138 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02710 0.02726 Eigenvalues --- 0.03052 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15013 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32625 0.32871 Eigenvalues --- 0.33409 0.33598 0.33778 0.34847 0.35776 Eigenvalues --- 0.36471 0.36484 0.36633 0.43831 0.43968 Eigenvalues --- 0.45435 0.460461000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10960 0.10941 -0.15433 0.03136 R6 R7 R8 R9 R10 1 0.15573 -0.03109 -0.00108 -0.00679 0.15566 R11 R12 R13 R14 R15 1 0.37641 0.10074 0.21812 -0.03116 0.10066 R16 R17 R18 R19 R20 1 0.21823 0.00670 0.00092 -0.21800 -0.37545 R21 R22 R23 R24 R25 1 -0.10064 -0.15434 -0.21815 -0.10060 0.03136 R26 R27 R28 R29 R30 1 0.00668 0.00093 0.10941 -0.10960 -0.00003 R31 R32 A1 A2 A3 1 -0.00108 -0.00678 0.01075 -0.01043 -0.00040 A4 A5 A6 A7 A8 1 0.05286 0.05366 0.02205 -0.05369 -0.05279 A9 A10 A11 A12 A13 1 -0.02182 -0.02177 -0.05363 -0.05276 -0.00038 A14 A15 A16 A17 A18 1 -0.01044 0.01074 0.05284 0.05359 0.02204 D1 D2 D3 D4 D5 1 -0.11621 0.16008 -0.11408 0.16221 0.15991 D6 D7 D8 D9 D10 1 -0.11580 0.16153 -0.11418 0.16169 0.16006 D11 D12 D13 D14 D15 1 -0.11413 -0.11576 -0.11414 0.16228 -0.11626 D16 1 0.16016 RFO step: Lambda0=4.580381404D-09 Lambda=-5.28192800D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02232422 RMS(Int)= 0.00013840 Iteration 2 RMS(Cart)= 0.00007631 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03224 0.00038 0.00000 0.00024 0.00024 2.03248 R2 2.61033 0.00471 0.00000 0.01044 0.01040 2.62073 R3 2.61003 0.00480 0.00000 0.01042 0.01038 2.62042 R4 5.22349 -0.00200 0.00000 -0.07651 -0.07648 5.14701 R5 5.35817 0.00046 0.00000 -0.03852 -0.03849 5.31968 R6 5.22355 -0.00202 0.00000 -0.07612 -0.07610 5.14746 R7 5.35814 0.00046 0.00000 -0.03796 -0.03793 5.32021 R8 2.02720 0.00084 0.00000 0.00061 0.00060 2.02781 R9 2.03082 0.00109 0.00000 0.00202 0.00202 2.03285 R10 5.22263 -0.00200 0.00000 -0.07574 -0.07571 5.14691 R11 4.05692 -0.00313 0.00000 -0.09134 -0.09142 3.96550 R12 4.68471 -0.00106 0.00000 -0.04798 -0.04798 4.63673 R13 4.83993 -0.00147 0.00000 -0.08905 -0.08906 4.75087 R14 5.35620 0.00048 0.00000 -0.03725 -0.03722 5.31898 R15 4.68389 -0.00106 0.00000 -0.04772 -0.04772 4.63617 R16 4.84069 -0.00148 0.00000 -0.08940 -0.08941 4.75128 R17 2.03090 0.00106 0.00000 0.00201 0.00201 2.03292 R18 2.02729 0.00080 0.00000 0.00054 0.00053 2.02782 R19 4.83957 -0.00148 0.00000 -0.08973 -0.08974 4.74983 R20 4.05677 -0.00311 0.00000 -0.09170 -0.09178 3.96498 R21 4.68395 -0.00103 0.00000 -0.04799 -0.04800 4.63595 R22 5.22299 -0.00199 0.00000 -0.07632 -0.07629 5.14670 R23 4.84023 -0.00149 0.00000 -0.09008 -0.09009 4.75014 R24 4.68381 -0.00104 0.00000 -0.04795 -0.04796 4.63585 R25 5.35749 0.00047 0.00000 -0.03826 -0.03823 5.31926 R26 2.03090 0.00105 0.00000 0.00201 0.00201 2.03292 R27 2.02733 0.00078 0.00000 0.00053 0.00052 2.02785 R28 2.61004 0.00477 0.00000 0.01041 0.01037 2.62042 R29 2.61037 0.00466 0.00000 0.01042 0.01038 2.62075 R30 2.03226 0.00037 0.00000 0.00024 0.00024 2.03250 R31 2.02726 0.00083 0.00000 0.00060 0.00059 2.02785 R32 2.03084 0.00107 0.00000 0.00201 0.00202 2.03286 A1 2.06388 -0.00118 0.00000 -0.00309 -0.00310 2.06078 A2 2.06390 -0.00117 0.00000 -0.00296 -0.00298 2.06093 A3 2.11171 0.00278 0.00000 0.00308 0.00306 2.11477 A4 2.08160 -0.00003 0.00000 0.00002 -0.00002 2.08158 A5 2.08289 0.00072 0.00000 -0.00002 -0.00005 2.08284 A6 2.00356 -0.00070 0.00000 -0.00666 -0.00668 1.99688 A7 2.08283 0.00073 0.00000 0.00002 0.00000 2.08283 A8 2.08174 -0.00003 0.00000 0.00011 0.00008 2.08182 A9 2.00351 -0.00070 0.00000 -0.00671 -0.00673 1.99678 A10 2.00361 -0.00070 0.00000 -0.00675 -0.00677 1.99684 A11 2.08297 0.00071 0.00000 -0.00005 -0.00007 2.08290 A12 2.08180 -0.00003 0.00000 0.00007 0.00004 2.08184 A13 2.11181 0.00278 0.00000 0.00306 0.00304 2.11486 A14 2.06389 -0.00117 0.00000 -0.00297 -0.00298 2.06091 A15 2.06387 -0.00118 0.00000 -0.00310 -0.00311 2.06076 A16 2.08175 -0.00004 0.00000 -0.00004 -0.00007 2.08167 A17 2.08298 0.00071 0.00000 -0.00008 -0.00011 2.08287 A18 2.00359 -0.00070 0.00000 -0.00668 -0.00670 1.99688 D1 -2.90547 0.00036 0.00000 0.00947 0.00945 -2.89602 D2 -0.28651 0.00013 0.00000 -0.00648 -0.00647 -0.29298 D3 0.55480 -0.00093 0.00000 0.02059 0.02054 0.57534 D4 -3.10943 -0.00116 0.00000 0.00465 0.00462 -3.10480 D5 0.28591 -0.00012 0.00000 0.00660 0.00659 0.29250 D6 2.90494 -0.00034 0.00000 -0.00919 -0.00917 2.89577 D7 3.10882 0.00117 0.00000 -0.00455 -0.00452 3.10430 D8 -0.55533 0.00095 0.00000 -0.02034 -0.02029 -0.57562 D9 3.10888 0.00118 0.00000 -0.00454 -0.00452 3.10436 D10 0.28570 -0.00010 0.00000 0.00673 0.00672 0.29242 D11 -0.55463 0.00093 0.00000 -0.02065 -0.02060 -0.57523 D12 2.90537 -0.00036 0.00000 -0.00938 -0.00937 2.89601 D13 0.55457 -0.00091 0.00000 0.02076 0.02071 0.57528 D14 -3.10911 -0.00118 0.00000 0.00452 0.00450 -3.10462 D15 -2.90544 0.00038 0.00000 0.00952 0.00951 -2.89594 D16 -0.28594 0.00011 0.00000 -0.00673 -0.00671 -0.29265 Item Value Threshold Converged? Maximum Force 0.004800 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.049221 0.001800 NO RMS Displacement 0.022359 0.001200 NO Predicted change in Energy=-1.866877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002845 0.021315 0.009105 2 6 0 0.002221 0.017331 1.084642 3 6 0 1.225016 0.049238 1.738132 4 1 0 1.266316 -0.181135 2.785366 5 1 0 2.120153 -0.194573 1.193619 6 6 0 -1.169995 0.366397 1.738019 7 1 0 -2.097680 0.364444 1.193331 8 1 0 -1.270201 0.154588 2.785201 9 1 0 -1.791477 2.677749 2.505554 10 6 0 -0.896194 2.434662 1.960883 11 1 0 -0.937771 2.665297 0.913693 12 6 0 0.326444 2.466471 2.614323 13 6 0 1.498920 2.117782 1.960842 14 1 0 0.325941 2.462192 3.689866 15 1 0 1.598928 2.329776 0.913663 16 1 0 2.426591 2.119944 2.505493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075544 0.000000 3 C 2.117549 1.386829 0.000000 4 H 3.056954 2.128330 1.073069 0.000000 5 H 2.435707 2.131294 1.075736 1.806344 0.000000 6 C 2.117494 1.386665 2.415920 2.707829 3.381735 7 H 2.435638 2.131169 3.381785 3.761476 4.254716 8 H 3.056978 2.128332 2.708054 2.558638 3.761588 9 H 4.063064 3.509154 4.073970 4.195427 5.027151 10 C 3.231401 2.723681 3.199906 3.492652 4.074300 11 H 2.948504 2.815054 3.493009 4.057504 4.196202 12 C 3.587571 2.905741 2.723629 2.814682 3.509551 13 C 3.231515 2.723918 2.098451 2.453357 2.514268 14 H 4.428349 3.587385 3.231091 2.947813 4.063108 15 H 2.948677 2.815335 2.453653 3.149377 2.592757 16 H 4.063341 3.509611 2.514050 2.592206 2.678042 6 7 8 9 10 6 C 0.000000 7 H 1.075773 0.000000 8 H 1.073077 1.806325 0.000000 9 H 2.513503 2.677138 2.591577 0.000000 10 C 2.098179 2.513664 2.453185 1.075773 0.000000 11 H 2.453239 2.591816 3.149081 1.806375 1.073093 12 C 2.723518 3.509147 2.814832 2.131210 1.386665 13 C 3.200017 4.074162 3.493098 3.381861 2.415986 14 H 3.231081 4.062902 2.948071 2.435676 2.117488 15 H 3.493044 4.195909 4.057832 3.761654 2.708008 16 H 4.074233 5.027184 4.196086 4.254791 3.381797 11 12 13 14 15 11 H 0.000000 12 C 2.128360 0.000000 13 C 2.708092 1.386839 0.000000 14 H 3.057018 1.075552 2.117552 0.000000 15 H 2.558792 2.128414 1.073092 3.057014 0.000000 16 H 3.761672 2.131325 1.075743 2.435695 1.806371 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 1 0 -1.790198 0.000611 1.303176 2 6 0 -1.423260 0.000403 0.292161 3 6 0 -1.017289 1.208308 -0.255058 4 1 0 -0.865596 1.279442 -1.314966 5 1 0 -1.321295 2.127795 0.213273 6 6 0 -1.018007 -1.207611 -0.254931 7 1 0 -1.322152 -2.126921 0.213740 8 1 0 -0.866536 -1.279196 -1.314849 9 1 0 1.320635 -2.127803 -0.213748 10 6 0 1.017267 -1.208268 0.254984 11 1 0 0.865798 -1.279711 1.314929 12 6 0 1.423110 -0.000505 -0.292228 13 6 0 1.018204 1.207718 0.255103 14 1 0 1.789790 -0.000554 -1.303345 15 1 0 0.866881 1.279081 1.315072 16 1 0 1.322529 2.126987 -0.213463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686784 3.8697363 2.4094452 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 229.8863258444 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) = -231.618420674 A.U. after 12 cycles Convg = 0.4032D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000040854 -0.000258645 -0.000283221 2 6 0.000275351 0.001148067 0.001197404 3 6 -0.000203168 0.005282582 -0.001602434 4 1 0.000138930 0.000670799 0.000599948 5 1 -0.000227988 -0.000038825 0.000353221 6 6 0.001418837 0.005052508 -0.001578362 7 1 0.000228681 -0.000121634 0.000365873 8 1 0.000060497 0.000686958 0.000594296 9 1 0.000259426 0.000067390 -0.000366034 10 6 0.000066704 -0.005279795 0.001565516 11 1 -0.000120109 -0.000675056 -0.000579929 12 6 -0.000025053 -0.001131974 -0.001202727 13 6 -0.001590310 -0.005076120 0.001598258 14 1 0.000027663 0.000257579 0.000278194 15 1 -0.000051504 -0.000696355 -0.000585476 16 1 -0.000217103 0.000112521 -0.000354527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282582 RMS 0.001656073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001408123 RMS 0.000614407 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04132 0.00237 0.01615 0.01720 0.01742 Eigenvalues --- 0.01954 0.02065 0.02107 0.02192 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02877 Eigenvalues --- 0.03035 0.10127 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32726 Eigenvalues --- 0.33130 0.33321 0.33715 0.34788 0.35741 Eigenvalues --- 0.36464 0.36484 0.36596 0.43897 0.44204 Eigenvalues --- 0.45356 0.460031000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10979 0.10961 -0.15431 0.03018 R6 R7 R8 R9 R10 1 0.15513 -0.03029 -0.00119 -0.00676 0.15508 R11 R12 R13 R14 R15 1 0.37631 0.10059 0.21823 -0.03037 0.10052 R16 R17 R18 R19 R20 1 0.21833 0.00667 0.00105 -0.21887 -0.37624 R21 R22 R23 R24 R25 1 -0.10109 -0.15435 -0.21901 -0.10105 0.03019 R26 R27 R28 R29 R30 1 0.00665 0.00105 0.10961 -0.10979 -0.00003 R31 R32 A1 A2 A3 1 -0.00120 -0.00675 0.01060 -0.01028 -0.00044 A4 A5 A6 A7 A8 1 0.05376 0.05491 0.02323 -0.05496 -0.05371 A9 A10 A11 A12 A13 1 -0.02303 -0.02301 -0.05492 -0.05371 -0.00042 A14 A15 A16 A17 A18 1 -0.01029 0.01059 0.05376 0.05485 0.02326 D1 D2 D3 D4 D5 1 -0.11586 0.15937 -0.11357 0.16165 0.15935 D6 D7 D8 D9 D10 1 -0.11558 0.16088 -0.11406 0.16102 0.15949 D11 D12 D13 D14 D15 1 -0.11399 -0.11552 -0.11361 0.16171 -0.11589 D16 1 0.15943 RFO step: Lambda0=6.119732606D-09 Lambda=-2.87274494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01832057 RMS(Int)= 0.00020664 Iteration 2 RMS(Cart)= 0.00017099 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 0.00028 0.00000 0.00038 0.00038 2.03286 R2 2.62073 -0.00051 0.00000 -0.00010 -0.00013 2.62060 R3 2.62042 -0.00041 0.00000 -0.00015 -0.00018 2.62024 R4 5.14701 -0.00061 0.00000 -0.04053 -0.04058 5.10643 R5 5.31968 -0.00060 0.00000 -0.04646 -0.04633 5.27335 R6 5.14746 -0.00064 0.00000 -0.04055 -0.04061 5.10685 R7 5.32021 -0.00061 0.00000 -0.04614 -0.04601 5.27420 R8 2.02781 0.00125 0.00000 0.00304 0.00305 2.03086 R9 2.03285 -0.00020 0.00000 -0.00064 -0.00064 2.03221 R10 5.14691 -0.00063 0.00000 -0.04032 -0.04038 5.10653 R11 3.96550 -0.00141 0.00000 -0.09344 -0.09341 3.87208 R12 4.63673 -0.00123 0.00000 -0.09216 -0.09224 4.54450 R13 4.75087 -0.00027 0.00000 -0.05964 -0.05965 4.69122 R14 5.31898 -0.00060 0.00000 -0.04551 -0.04538 5.27360 R15 4.63617 -0.00122 0.00000 -0.09180 -0.09188 4.54429 R16 4.75128 -0.00027 0.00000 -0.05983 -0.05984 4.69144 R17 2.03292 -0.00023 0.00000 -0.00068 -0.00068 2.03224 R18 2.02782 0.00124 0.00000 0.00304 0.00304 2.03086 R19 4.74983 -0.00027 0.00000 -0.05939 -0.05940 4.69043 R20 3.96498 -0.00141 0.00000 -0.09321 -0.09318 3.87180 R21 4.63595 -0.00121 0.00000 -0.09207 -0.09215 4.54380 R22 5.14670 -0.00060 0.00000 -0.04036 -0.04042 5.10629 R23 4.75014 -0.00027 0.00000 -0.05949 -0.05950 4.69064 R24 4.63585 -0.00121 0.00000 -0.09197 -0.09205 4.54380 R25 5.31926 -0.00059 0.00000 -0.04621 -0.04608 5.27319 R26 2.03292 -0.00023 0.00000 -0.00067 -0.00067 2.03225 R27 2.02785 0.00122 0.00000 0.00303 0.00303 2.03089 R28 2.62042 -0.00043 0.00000 -0.00014 -0.00017 2.62025 R29 2.62075 -0.00054 0.00000 -0.00009 -0.00012 2.62063 R30 2.03250 0.00028 0.00000 0.00038 0.00038 2.03287 R31 2.02785 0.00124 0.00000 0.00303 0.00304 2.03089 R32 2.03286 -0.00021 0.00000 -0.00064 -0.00063 2.03223 A1 2.06078 0.00001 0.00000 0.00188 0.00186 2.06264 A2 2.06093 -0.00001 0.00000 0.00187 0.00184 2.06277 A3 2.11477 -0.00004 0.00000 -0.01010 -0.01028 2.10449 A4 2.08158 -0.00011 0.00000 -0.00494 -0.00517 2.07642 A5 2.08284 -0.00004 0.00000 -0.00540 -0.00554 2.07730 A6 1.99688 -0.00026 0.00000 -0.00559 -0.00575 1.99113 A7 2.08283 -0.00004 0.00000 -0.00531 -0.00545 2.07738 A8 2.08182 -0.00012 0.00000 -0.00498 -0.00520 2.07661 A9 1.99678 -0.00025 0.00000 -0.00554 -0.00569 1.99109 A10 1.99684 -0.00025 0.00000 -0.00556 -0.00571 1.99113 A11 2.08290 -0.00005 0.00000 -0.00533 -0.00547 2.07743 A12 2.08184 -0.00012 0.00000 -0.00497 -0.00519 2.07665 A13 2.11486 -0.00004 0.00000 -0.01013 -0.01031 2.10455 A14 2.06091 -0.00001 0.00000 0.00187 0.00185 2.06276 A15 2.06076 0.00001 0.00000 0.00189 0.00186 2.06262 A16 2.08167 -0.00011 0.00000 -0.00496 -0.00518 2.07649 A17 2.08287 -0.00005 0.00000 -0.00540 -0.00554 2.07733 A18 1.99688 -0.00026 0.00000 -0.00558 -0.00574 1.99114 D1 -2.89602 0.00059 0.00000 0.01888 0.01882 -2.87720 D2 -0.29298 -0.00033 0.00000 -0.01521 -0.01515 -0.30813 D3 0.57534 0.00072 0.00000 0.04018 0.04006 0.61540 D4 -3.10480 -0.00020 0.00000 0.00609 0.00610 -3.09871 D5 0.29250 0.00035 0.00000 0.01538 0.01532 0.30782 D6 2.89577 -0.00057 0.00000 -0.01851 -0.01845 2.87732 D7 3.10430 0.00023 0.00000 -0.00592 -0.00592 3.09838 D8 -0.57562 -0.00070 0.00000 -0.03981 -0.03969 -0.61531 D9 3.10436 0.00023 0.00000 -0.00599 -0.00599 3.09837 D10 0.29242 0.00036 0.00000 0.01538 0.01532 0.30773 D11 -0.57523 -0.00071 0.00000 -0.03997 -0.03985 -0.61508 D12 2.89601 -0.00058 0.00000 -0.01860 -0.01854 2.87747 D13 0.57528 0.00073 0.00000 0.04016 0.04004 0.61532 D14 -3.10462 -0.00021 0.00000 0.00604 0.00605 -3.09857 D15 -2.89594 0.00059 0.00000 0.01879 0.01873 -2.87720 D16 -0.29265 -0.00034 0.00000 -0.01532 -0.01526 -0.30791 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.048586 0.001800 NO RMS Displacement 0.018342 0.001200 NO Predicted change in Energy=-1.067697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.001058 0.008419 0.004159 2 6 0 0.002503 0.019695 1.079844 3 6 0 1.224806 0.074949 1.732556 4 1 0 1.266153 -0.158388 2.780787 5 1 0 2.117716 -0.180743 1.190511 6 6 0 -1.163102 0.391110 1.732521 7 1 0 -2.091821 0.376947 1.190493 8 1 0 -1.263863 0.176739 2.780778 9 1 0 -1.789079 2.664180 2.508390 10 6 0 -0.895977 2.408983 1.966383 11 1 0 -0.937448 2.642182 0.918111 12 6 0 0.326101 2.464203 2.619123 13 6 0 1.492007 2.092962 1.966442 14 1 0 0.327579 2.475333 3.694815 15 1 0 1.592779 2.307602 0.918227 16 1 0 2.420645 2.107305 2.508592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075744 0.000000 3 C 2.118806 1.386762 0.000000 4 H 3.055806 2.126437 1.074684 0.000000 5 H 2.433815 2.127569 1.075398 1.804061 0.000000 6 C 2.118715 1.386569 2.408747 2.702238 3.374101 7 H 2.433791 2.127455 3.374174 3.753880 4.246318 8 H 3.055809 2.126388 2.702333 2.552116 3.753907 9 H 4.065566 3.499116 4.048399 4.168397 5.009335 10 C 3.227646 2.702205 3.162295 3.453904 4.048580 11 H 2.941566 2.790538 3.453889 4.021022 4.168590 12 C 3.602022 2.906840 2.702260 2.790666 3.499508 13 C 3.227817 2.702427 2.049018 2.404734 2.482603 14 H 4.451204 3.601931 3.227587 2.941574 4.065817 15 H 2.941995 2.790988 2.404844 3.107559 2.557647 16 H 4.065945 3.499550 2.482486 2.557403 2.657869 6 7 8 9 10 6 C 0.000000 7 H 1.075413 0.000000 8 H 1.074686 1.804052 0.000000 9 H 2.482069 2.657055 2.556836 0.000000 10 C 2.048868 2.482180 2.404474 1.075420 0.000000 11 H 2.404478 2.556963 3.107167 1.804092 1.074699 12 C 2.702130 3.499139 2.790450 2.127496 1.386576 13 C 3.162377 4.048534 3.453965 3.374244 2.408804 14 H 3.227494 4.065508 2.941375 2.433826 2.118719 15 H 3.454113 4.168673 4.021203 3.754028 2.702372 16 H 4.048563 5.009379 4.168546 4.246397 3.374164 11 12 13 14 15 11 H 0.000000 12 C 2.126424 0.000000 13 C 2.702387 1.386776 0.000000 14 H 3.055851 1.075751 2.118814 0.000000 15 H 2.552253 2.126510 1.074700 3.055864 0.000000 16 H 3.754000 2.127607 1.075408 2.433823 1.804090 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 1 0 -1.823364 0.000440 1.276282 2 6 0 -1.426960 0.000300 0.276237 3 6 0 -0.991676 1.204671 -0.255861 4 1 0 -0.826576 1.276253 -1.315372 5 1 0 -1.313067 2.123494 0.201251 6 6 0 -0.992284 -1.204076 -0.255842 7 1 0 -1.313804 -2.122824 0.201368 8 1 0 -0.827070 -1.275863 -1.315323 9 1 0 1.312549 -2.123559 -0.201387 10 6 0 0.991653 -1.204611 0.255875 11 1 0 0.826395 -1.276297 1.315369 12 6 0 1.426888 -0.000459 -0.276272 13 6 0 0.992409 1.204192 0.255886 14 1 0 1.823164 -0.000547 -1.276375 15 1 0 0.827460 1.275955 1.315424 16 1 0 1.314130 2.122837 -0.201376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052053 3.9510801 2.4426771 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 231.0583420450 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) = -231.619104167 A.U. after 10 cycles Convg = 0.6241D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011678 -0.000049594 -0.000149654 2 6 0.000504752 0.002978557 -0.000371176 3 6 0.001557143 0.001116961 0.002221403 4 1 0.000116889 -0.000122179 -0.000559250 5 1 0.000509058 0.000165641 0.000215505 6 6 -0.001340985 0.001451748 0.002255847 7 1 -0.000438664 0.000276069 0.000219304 8 1 -0.000133689 -0.000094992 -0.000565159 9 1 -0.000485688 -0.000145289 -0.000221899 10 6 -0.001666108 -0.001074548 -0.002259997 11 1 -0.000102966 0.000130470 0.000576584 12 6 -0.000282358 -0.002979826 0.000361657 13 6 0.001195948 -0.001505417 -0.002220771 14 1 0.000001625 0.000049594 0.000144730 15 1 0.000137352 0.000084542 0.000571450 16 1 0.000439369 -0.000281738 -0.000218574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979826 RMS 0.001083467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002357887 RMS 0.000830580 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04105 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01988 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32614 Eigenvalues --- 0.33105 0.33329 0.33638 0.34715 0.35724 Eigenvalues --- 0.36470 0.36484 0.36662 0.43866 0.44252 Eigenvalues --- 0.45393 0.459051000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10985 0.10964 -0.15465 0.02918 R6 R7 R8 R9 R10 1 0.15583 -0.02896 -0.00125 -0.00652 0.15579 R11 R12 R13 R14 R15 1 0.37775 0.10129 0.21904 -0.02906 0.10123 R16 R17 R18 R19 R20 1 0.21913 0.00643 0.00111 -0.21917 -0.37708 R21 R22 R23 R24 R25 1 -0.10131 -0.15470 -0.21931 -0.10128 0.02918 R26 R27 R28 R29 R30 1 0.00640 0.00111 0.10964 -0.10985 -0.00003 R31 R32 A1 A2 A3 1 -0.00125 -0.00651 0.01026 -0.00997 -0.00040 A4 A5 A6 A7 A8 1 0.05678 0.05655 0.02681 -0.05657 -0.05669 A9 A10 A11 A12 A13 1 -0.02655 -0.02654 -0.05654 -0.05669 -0.00038 A14 A15 A16 A17 A18 1 -0.00998 0.01026 0.05678 0.05648 0.02684 D1 D2 D3 D4 D5 1 -0.11440 0.15803 -0.11209 0.16033 0.15795 D6 D7 D8 D9 D10 1 -0.11406 0.15962 -0.11240 0.15975 0.15808 D11 D12 D13 D14 D15 1 -0.11232 -0.11399 -0.11212 0.16040 -0.11442 D16 1 0.15810 RFO step: Lambda0=8.391267542D-10 Lambda=-1.09182219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02463707 RMS(Int)= 0.00019297 Iteration 2 RMS(Cart)= 0.00012440 RMS(Int)= 0.00003097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00015 0.00000 0.00023 0.00023 2.03309 R2 2.62060 0.00227 0.00000 0.00669 0.00672 2.62732 R3 2.62024 0.00236 0.00000 0.00690 0.00692 2.62716 R4 5.10643 -0.00119 0.00000 -0.08830 -0.08831 5.01812 R5 5.27335 0.00035 0.00000 -0.03860 -0.03865 5.23470 R6 5.10685 -0.00122 0.00000 -0.08841 -0.08842 5.01843 R7 5.27420 0.00033 0.00000 -0.03881 -0.03886 5.23535 R8 2.03086 -0.00080 0.00000 -0.00341 -0.00340 2.02745 R9 2.03221 0.00069 0.00000 0.00172 0.00172 2.03393 R10 5.10653 -0.00121 0.00000 -0.08802 -0.08803 5.01850 R11 3.87208 -0.00098 0.00000 -0.08779 -0.08770 3.78438 R12 4.54450 0.00036 0.00000 -0.02443 -0.02442 4.52008 R13 4.69122 -0.00071 0.00000 -0.09107 -0.09107 4.60014 R14 5.27360 0.00034 0.00000 -0.03809 -0.03813 5.23546 R15 4.54429 0.00036 0.00000 -0.02418 -0.02417 4.52012 R16 4.69144 -0.00071 0.00000 -0.09130 -0.09131 4.60013 R17 2.03224 0.00067 0.00000 0.00169 0.00169 2.03393 R18 2.03086 -0.00082 0.00000 -0.00343 -0.00342 2.02744 R19 4.69043 -0.00070 0.00000 -0.09067 -0.09067 4.59976 R20 3.87180 -0.00097 0.00000 -0.08806 -0.08797 3.78383 R21 4.54380 0.00039 0.00000 -0.02452 -0.02452 4.51929 R22 5.10629 -0.00118 0.00000 -0.08816 -0.08817 5.01812 R23 4.69064 -0.00070 0.00000 -0.09095 -0.09095 4.59969 R24 4.54380 0.00039 0.00000 -0.02446 -0.02445 4.51934 R25 5.27319 0.00035 0.00000 -0.03837 -0.03842 5.23477 R26 2.03225 0.00067 0.00000 0.00167 0.00167 2.03392 R27 2.03089 -0.00083 0.00000 -0.00345 -0.00345 2.02744 R28 2.62025 0.00234 0.00000 0.00688 0.00690 2.62715 R29 2.62063 0.00224 0.00000 0.00666 0.00669 2.62732 R30 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R31 2.03089 -0.00081 0.00000 -0.00345 -0.00344 2.02745 R32 2.03223 0.00068 0.00000 0.00170 0.00171 2.03393 A1 2.06264 -0.00047 0.00000 -0.00016 -0.00019 2.06245 A2 2.06277 -0.00048 0.00000 -0.00024 -0.00027 2.06250 A3 2.10449 0.00123 0.00000 -0.00214 -0.00212 2.10237 A4 2.07642 0.00002 0.00000 -0.00136 -0.00138 2.07503 A5 2.07730 0.00035 0.00000 -0.00140 -0.00145 2.07586 A6 1.99113 -0.00027 0.00000 -0.00549 -0.00554 1.98559 A7 2.07738 0.00035 0.00000 -0.00145 -0.00151 2.07587 A8 2.07661 0.00002 0.00000 -0.00155 -0.00158 2.07503 A9 1.99109 -0.00026 0.00000 -0.00548 -0.00554 1.98555 A10 1.99113 -0.00026 0.00000 -0.00551 -0.00557 1.98556 A11 2.07743 0.00034 0.00000 -0.00151 -0.00156 2.07587 A12 2.07665 0.00001 0.00000 -0.00159 -0.00162 2.07503 A13 2.10455 0.00123 0.00000 -0.00219 -0.00217 2.10238 A14 2.06276 -0.00048 0.00000 -0.00023 -0.00026 2.06250 A15 2.06262 -0.00047 0.00000 -0.00015 -0.00018 2.06244 A16 2.07649 0.00002 0.00000 -0.00143 -0.00146 2.07503 A17 2.07733 0.00034 0.00000 -0.00144 -0.00149 2.07584 A18 1.99114 -0.00027 0.00000 -0.00550 -0.00555 1.98559 D1 -2.87720 0.00002 0.00000 0.00697 0.00697 -2.87022 D2 -0.30813 0.00011 0.00000 -0.01031 -0.01031 -0.31844 D3 0.61540 -0.00078 0.00000 0.01509 0.01512 0.63052 D4 -3.09871 -0.00068 0.00000 -0.00218 -0.00217 -3.10088 D5 0.30782 -0.00010 0.00000 0.01083 0.01084 0.31866 D6 2.87732 0.00000 0.00000 -0.00692 -0.00692 2.87040 D7 3.09838 0.00069 0.00000 0.00273 0.00271 3.10109 D8 -0.61531 0.00080 0.00000 -0.01502 -0.01505 -0.63036 D9 3.09837 0.00070 0.00000 0.00274 0.00272 3.10109 D10 0.30773 -0.00010 0.00000 0.01092 0.01092 0.31866 D11 -0.61508 0.00079 0.00000 -0.01526 -0.01529 -0.63037 D12 2.87747 -0.00001 0.00000 -0.00707 -0.00708 2.87039 D13 0.61532 -0.00077 0.00000 0.01520 0.01523 0.63055 D14 -3.09857 -0.00069 0.00000 -0.00232 -0.00231 -3.10088 D15 -2.87720 0.00002 0.00000 0.00700 0.00701 -2.87020 D16 -0.30791 0.00010 0.00000 -0.01053 -0.01053 -0.31844 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.073466 0.001800 NO RMS Displacement 0.024691 0.001200 NO Predicted change in Energy=-5.546197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.006231 0.047296 0.016023 2 6 0 0.005793 0.044240 1.091882 3 6 0 1.229997 0.095960 1.748873 4 1 0 1.270283 -0.157255 2.790667 5 1 0 2.123680 -0.158579 1.205749 6 6 0 -1.162662 0.412867 1.748822 7 1 0 -2.091826 0.399584 1.205759 8 1 0 -1.267430 0.179011 2.790646 9 1 0 -1.794945 2.642446 2.493115 10 6 0 -0.901231 2.387812 1.950094 11 1 0 -0.941495 2.640833 0.908258 12 6 0 0.322867 2.439723 2.607075 13 6 0 1.491465 2.071199 1.950152 14 1 0 0.322455 2.436710 3.682936 15 1 0 1.596307 2.305179 0.908358 16 1 0 2.420566 2.084454 2.493326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075864 0.000000 3 C 2.121966 1.390319 0.000000 4 H 3.055866 2.127299 1.072882 0.000000 5 H 2.437503 2.130620 1.076310 1.800070 0.000000 6 C 2.121920 1.390231 2.413555 2.707342 3.379574 7 H 2.437504 2.130550 3.379596 3.758428 4.252298 8 H 3.055830 2.127218 2.707274 2.559895 3.758389 9 H 4.014353 3.457859 4.023526 4.162029 4.985847 10 C 3.168933 2.655476 3.136113 3.449551 4.023462 11 H 2.901845 2.770085 3.449404 4.032955 4.161791 12 C 3.540836 2.852137 2.655677 2.770487 3.458007 13 C 3.169062 2.655637 2.002609 2.391943 2.434284 14 H 4.388115 3.540868 3.169123 2.902271 4.014523 15 H 2.902178 2.770426 2.391922 3.116562 2.537058 16 H 4.014482 3.457983 2.434291 2.537090 2.603305 6 7 8 9 10 6 C 0.000000 7 H 1.076308 0.000000 8 H 1.072875 1.800041 0.000000 9 H 2.434087 2.603047 2.536791 0.000000 10 C 2.002314 2.434050 2.391533 1.076306 0.000000 11 H 2.391505 2.536723 3.116117 1.800042 1.072875 12 C 2.655474 3.457831 2.770119 2.130543 1.390229 13 C 3.136078 4.023479 3.449392 3.379589 2.413553 14 H 3.168960 4.014354 2.901917 2.437495 2.121919 15 H 3.449512 4.161978 4.032937 3.758430 2.707349 16 H 4.023433 4.985810 4.161782 4.252280 3.379566 11 12 13 14 15 11 H 0.000000 12 C 2.127213 0.000000 13 C 2.707271 1.390316 0.000000 14 H 3.055825 1.075865 2.121962 0.000000 15 H 2.559903 2.127297 1.072881 3.055860 0.000000 16 H 3.758384 2.130609 1.076310 2.437483 1.800069 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 1 0 -1.774790 -0.000521 1.289940 2 6 0 -1.397849 -0.000424 0.282270 3 6 0 -0.967953 1.206539 -0.257562 4 1 0 -0.830085 1.279772 -1.319025 5 1 0 -1.286318 2.125796 0.202930 6 6 0 -0.967141 -1.207016 -0.257516 7 1 0 -1.285017 -2.126502 0.202855 8 1 0 -0.829075 -1.280123 -1.318956 9 1 0 1.286218 -2.125800 -0.202859 10 6 0 0.967805 -1.206500 0.257505 11 1 0 0.829745 -1.279685 1.318941 12 6 0 1.397861 0.000333 -0.282256 13 6 0 0.967272 1.207053 0.257557 14 1 0 1.774847 0.000451 -1.289910 15 1 0 0.829341 1.280217 1.319016 16 1 0 1.285155 2.126480 -0.202930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800741 4.1005519 2.4973629 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 232.3799348282 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) = -231.619105308 A.U. after 11 cycles Convg = 0.6501D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000015558 -0.000109688 0.000062736 2 6 -0.000335156 -0.003193173 -0.000223754 3 6 -0.000654081 -0.000193739 -0.003640422 4 1 0.000032439 0.000391411 0.001237196 5 1 -0.000294808 -0.000633956 0.000022384 6 6 0.000495863 -0.000346116 -0.003577491 7 1 0.000118128 -0.000687037 0.000020336 8 1 0.000066175 0.000363281 0.001239052 9 1 0.000290465 0.000630913 -0.000020225 10 6 0.000571419 0.000205440 0.003574579 11 1 -0.000031382 -0.000366757 -0.001238711 12 6 0.000507422 0.003167012 0.000227878 13 6 -0.000574842 0.000360086 0.003640717 14 1 0.000013148 0.000109686 -0.000063103 15 1 -0.000070069 -0.000385718 -0.001237796 16 1 -0.000119163 0.000688355 -0.000023375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640717 RMS 0.001316033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794532 RMS 0.000823558 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04098 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02011 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03140 Eigenvalues --- 0.03955 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18968 0.32312 0.32428 Eigenvalues --- 0.32736 0.32919 0.33559 0.34656 0.35647 Eigenvalues --- 0.36475 0.36484 0.36710 0.43876 0.44642 Eigenvalues --- 0.45295 0.458731000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.11004 -0.10987 0.15459 -0.02830 R6 R7 R8 R9 R10 1 -0.15494 0.02865 0.00144 0.00655 -0.15492 R11 R12 R13 R14 R15 1 -0.37709 -0.10175 -0.21947 0.02875 -0.10170 R16 R17 R18 R19 R20 1 -0.21955 -0.00645 -0.00129 0.22064 0.37754 R21 R22 R23 R24 R25 1 0.10242 0.15467 0.22078 0.10237 -0.02831 R26 R27 R28 R29 R30 1 -0.00643 -0.00129 -0.10987 0.11005 0.00003 R31 R32 A1 A2 A3 1 0.00144 0.00653 -0.01013 0.00981 0.00046 A4 A5 A6 A7 A8 1 -0.05772 -0.05824 -0.02798 0.05833 0.05771 A9 A10 A11 A12 A13 1 0.02783 0.02785 0.05831 0.05773 0.00044 A14 A15 A16 A17 A18 1 0.00982 -0.01012 -0.05775 -0.05818 -0.02804 D1 D2 D3 D4 D5 1 0.11390 -0.15705 0.11148 -0.15946 -0.15711 D6 D7 D8 D9 D10 1 0.11366 -0.15870 0.11206 -0.15882 -0.15723 D11 D12 D13 D14 D15 1 0.11197 0.11357 0.11148 -0.15952 0.11390 D16 1 -0.15711 RFO step: Lambda0=1.295196258D-08 Lambda=-5.00152767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01488245 RMS(Int)= 0.00010021 Iteration 2 RMS(Cart)= 0.00008110 RMS(Int)= 0.00003816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R2 2.62732 -0.00136 0.00000 -0.00104 -0.00101 2.62632 R3 2.62716 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R4 5.01812 0.00160 0.00000 0.03151 0.03147 5.04959 R5 5.23470 -0.00033 0.00000 -0.00410 -0.00411 5.23060 R6 5.01843 0.00159 0.00000 0.03150 0.03146 5.04989 R7 5.23535 -0.00034 0.00000 -0.00415 -0.00415 5.23119 R8 2.02745 0.00179 0.00000 0.00368 0.00370 2.03115 R9 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R10 5.01850 0.00159 0.00000 0.03148 0.03144 5.04994 R11 3.78438 0.00042 0.00000 0.00636 0.00654 3.79093 R12 4.52008 -0.00104 0.00000 -0.03352 -0.03356 4.48652 R13 4.60014 0.00097 0.00000 0.02478 0.02476 4.62490 R14 5.23546 -0.00034 0.00000 -0.00414 -0.00414 5.23132 R15 4.52012 -0.00104 0.00000 -0.03350 -0.03353 4.48658 R16 4.60013 0.00097 0.00000 0.02473 0.02471 4.62484 R17 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R18 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R19 4.59976 0.00096 0.00000 0.02487 0.02485 4.62461 R20 3.78383 0.00041 0.00000 0.00687 0.00705 3.79088 R21 4.51929 -0.00102 0.00000 -0.03265 -0.03269 4.48660 R22 5.01812 0.00160 0.00000 0.03157 0.03152 5.04964 R23 4.59969 0.00096 0.00000 0.02491 0.02488 4.62457 R24 4.51934 -0.00102 0.00000 -0.03269 -0.03272 4.48662 R25 5.23477 -0.00033 0.00000 -0.00409 -0.00410 5.23067 R26 2.03392 -0.00066 0.00000 -0.00102 -0.00100 2.03292 R27 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R28 2.62715 -0.00127 0.00000 -0.00099 -0.00096 2.62619 R29 2.62732 -0.00135 0.00000 -0.00103 -0.00100 2.62631 R30 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R31 2.02745 0.00179 0.00000 0.00368 0.00370 2.03115 R32 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 A1 2.06245 0.00034 0.00000 0.00051 0.00051 2.06296 A2 2.06250 0.00033 0.00000 0.00052 0.00053 2.06302 A3 2.10237 -0.00084 0.00000 -0.00164 -0.00165 2.10072 A4 2.07503 -0.00020 0.00000 -0.00160 -0.00161 2.07342 A5 2.07586 0.00001 0.00000 0.00077 0.00076 2.07662 A6 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 A7 2.07587 0.00001 0.00000 0.00082 0.00080 2.07668 A8 2.07503 -0.00020 0.00000 -0.00155 -0.00157 2.07347 A9 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A10 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98516 A11 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A12 2.07503 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A13 2.10238 -0.00084 0.00000 -0.00165 -0.00166 2.10072 A14 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A15 2.06244 0.00034 0.00000 0.00051 0.00051 2.06296 A16 2.07503 -0.00020 0.00000 -0.00161 -0.00162 2.07341 A17 2.07584 0.00001 0.00000 0.00078 0.00077 2.07661 A18 1.98559 0.00000 0.00000 -0.00042 -0.00042 1.98517 D1 -2.87022 0.00020 0.00000 0.00290 0.00292 -2.86730 D2 -0.31844 -0.00014 0.00000 0.00050 0.00048 -0.31795 D3 0.63052 0.00066 0.00000 0.00466 0.00469 0.63521 D4 -3.10088 0.00032 0.00000 0.00226 0.00225 -3.09862 D5 0.31866 0.00015 0.00000 -0.00070 -0.00067 0.31798 D6 2.87040 -0.00019 0.00000 -0.00286 -0.00288 2.86752 D7 3.10109 -0.00031 0.00000 -0.00246 -0.00245 3.09864 D8 -0.63036 -0.00065 0.00000 -0.00462 -0.00465 -0.63501 D9 3.10109 -0.00031 0.00000 -0.00246 -0.00245 3.09864 D10 0.31866 0.00015 0.00000 -0.00069 -0.00067 0.31799 D11 -0.63037 -0.00065 0.00000 -0.00466 -0.00469 -0.63506 D12 2.87039 -0.00019 0.00000 -0.00288 -0.00290 2.86748 D13 0.63055 0.00066 0.00000 0.00465 0.00468 0.63523 D14 -3.10088 0.00032 0.00000 0.00225 0.00223 -3.09864 D15 -2.87020 0.00020 0.00000 0.00287 0.00290 -2.86730 D16 -0.31844 -0.00014 0.00000 0.00047 0.00045 -0.31798 Item Value Threshold Converged? Maximum Force 0.001795 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.051208 0.001800 NO RMS Displacement 0.014872 0.001200 NO Predicted change in Energy=-2.527059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002528 0.020228 0.006356 2 6 0 0.004274 0.032980 1.082100 3 6 0 1.228940 0.095726 1.736135 4 1 0 1.269938 -0.145504 2.782751 5 1 0 2.122146 -0.165005 1.196243 6 6 0 -1.161717 0.412195 1.736313 7 1 0 -2.092127 0.392877 1.196633 8 1 0 -1.263864 0.190113 2.782975 9 1 0 -1.793483 2.648979 2.502232 10 6 0 -0.900130 2.388199 1.962598 11 1 0 -0.940922 2.629195 0.915933 12 6 0 0.324339 2.450991 2.616862 13 6 0 1.490518 2.071702 1.962897 14 1 0 0.325926 2.463808 3.692605 15 1 0 1.592913 2.293911 0.916277 16 1 0 2.420775 2.091084 2.502826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075821 0.000000 3 C 2.121773 1.389787 0.000000 4 H 3.056496 2.127434 1.074839 0.000000 5 H 2.437811 2.130167 1.075770 1.801012 0.000000 6 C 2.121758 1.389724 2.411513 2.705366 3.377660 7 H 2.437870 2.130150 3.377699 3.756209 4.251039 8 H 3.056505 2.127402 2.705338 2.555932 3.756180 9 H 4.045416 3.477378 4.030019 4.156005 4.995625 10 C 3.201401 2.672130 3.136823 3.435331 4.029926 11 H 2.919612 2.767912 3.435039 4.008973 4.155540 12 C 3.581468 2.881790 2.672313 2.768296 3.477600 13 C 3.201673 2.672286 2.006072 2.374198 2.447360 14 H 4.434423 3.581497 3.201722 2.920189 4.045849 15 H 2.920088 2.768227 2.374165 3.088492 2.530758 16 H 4.045828 3.477605 2.447394 2.530831 2.624171 6 7 8 9 10 6 C 0.000000 7 H 1.075775 0.000000 8 H 1.074828 1.801004 0.000000 9 H 2.447236 2.623695 2.530877 0.000000 10 C 2.006047 2.447217 2.374217 1.075775 0.000000 11 H 2.374208 2.530847 3.088569 1.800999 1.074826 12 C 2.672156 3.477383 2.767950 2.130143 1.389722 13 C 3.136822 4.030008 3.435043 3.377691 2.411508 14 H 3.201449 4.045444 2.919683 2.437862 2.121757 15 H 3.435302 4.155966 4.008953 3.756197 2.705355 16 H 4.029945 4.995632 4.155567 4.251027 3.377653 11 12 13 14 15 11 H 0.000000 12 C 2.127393 0.000000 13 C 2.705334 1.389786 0.000000 14 H 3.056496 1.075821 2.121771 0.000000 15 H 2.555922 2.127427 1.074837 3.056488 0.000000 16 H 3.756168 2.130160 1.075768 2.437805 1.801009 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 1 0 -1.818405 -0.000169 1.268607 2 6 0 -1.415130 -0.000081 0.271230 3 6 0 -0.969599 1.205778 -0.256891 4 1 0 -0.806660 1.278107 -1.316843 5 1 0 -1.297572 2.125460 0.194662 6 6 0 -0.969504 -1.205734 -0.257118 7 1 0 -1.297369 -2.125579 0.194195 8 1 0 -0.806363 -1.277825 -1.317044 9 1 0 1.297421 -2.125549 -0.194192 10 6 0 0.969515 -1.205715 0.257110 11 1 0 0.806367 -1.277808 1.317033 12 6 0 1.415146 -0.000057 -0.271217 13 6 0 0.969566 1.205793 0.256882 14 1 0 1.818462 -0.000135 -1.268577 15 1 0 0.806588 1.278113 1.316826 16 1 0 1.297561 2.125477 -0.194647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991627 4.0566260 2.4790687 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 232.0580857946 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) = -231.619248384 A.U. after 10 cycles Convg = 0.7461D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003717 0.000059270 -0.000040973 2 6 0.000143583 0.000814125 -0.000143214 3 6 -0.000052062 -0.001199296 0.001721678 4 1 -0.000048323 -0.000632075 -0.000535720 5 1 0.000173901 -0.000076641 -0.000130751 6 6 -0.000300925 -0.001177366 0.001706953 7 1 -0.000183060 -0.000034987 -0.000131482 8 1 -0.000116569 -0.000623417 -0.000529243 9 1 -0.000168778 0.000080340 0.000131477 10 6 0.000014145 0.001219851 -0.001707421 11 1 0.000048781 0.000631832 0.000527833 12 6 -0.000073277 -0.000829286 0.000146507 13 6 0.000262955 0.001175239 -0.001722728 14 1 -0.000011915 -0.000058196 0.000041290 15 1 0.000118859 0.000624317 0.000534768 16 1 0.000188968 0.000026291 0.000131026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722728 RMS 0.000676980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000931715 RMS 0.000379228 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04094 0.00797 0.01610 0.01726 0.01742 Eigenvalues --- 0.02019 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05365 0.09605 0.13049 0.13460 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32250 0.32483 Eigenvalues --- 0.32948 0.33178 0.33565 0.34655 0.35684 Eigenvalues --- 0.36484 0.36487 0.37597 0.43836 0.45289 Eigenvalues --- 0.45356 0.458501000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00003 0.10994 -0.10973 0.15487 -0.02830 R6 R7 R8 R9 R10 1 -0.15504 0.02847 0.00130 0.00643 -0.15502 R11 R12 R13 R14 R15 1 -0.37777 -0.10163 -0.21902 0.02857 -0.10159 R16 R17 R18 R19 R20 1 -0.21910 -0.00632 -0.00123 0.22036 0.37810 R21 R22 R23 R24 R25 1 0.10185 0.15495 0.22050 0.10180 -0.02830 R26 R27 R28 R29 R30 1 -0.00629 -0.00123 -0.10973 0.10994 0.00003 R31 R32 A1 A2 A3 1 0.00131 0.00641 -0.01011 0.00983 0.00043 A4 A5 A6 A7 A8 1 -0.05820 -0.05772 -0.02859 0.05778 0.05815 A9 A10 A11 A12 A13 1 0.02840 0.02842 0.05776 0.05817 0.00042 A14 A15 A16 A17 A18 1 0.00984 -0.01011 -0.05823 -0.05766 -0.02865 D1 D2 D3 D4 D5 1 0.11356 -0.15725 0.11113 -0.15968 -0.15727 D6 D7 D8 D9 D10 1 0.11326 -0.15887 0.11166 -0.15899 -0.15739 D11 D12 D13 D14 D15 1 0.11156 0.11316 0.11113 -0.15974 0.11356 D16 1 -0.15730 RFO step: Lambda0=3.439431240D-10 Lambda=-1.59951696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754545 RMS(Int)= 0.00002468 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62632 0.00042 0.00000 -0.00081 -0.00081 2.62551 R3 2.62620 0.00044 0.00000 -0.00078 -0.00078 2.62542 R4 5.04959 -0.00045 0.00000 0.01046 0.01044 5.06004 R5 5.23060 0.00029 0.00000 0.01777 0.01779 5.24838 R6 5.04989 -0.00046 0.00000 0.01035 0.01034 5.06023 R7 5.23119 0.00028 0.00000 0.01756 0.01757 5.24876 R8 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R9 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R10 5.04994 -0.00046 0.00000 0.01030 0.01029 5.06023 R11 3.79093 0.00021 0.00000 0.03070 0.03071 3.82163 R12 4.48652 0.00087 0.00000 0.03638 0.03637 4.52289 R13 4.62490 -0.00008 0.00000 0.02317 0.02317 4.64808 R14 5.23132 0.00028 0.00000 0.01739 0.01741 5.24873 R15 4.48658 0.00087 0.00000 0.03628 0.03627 4.52285 R16 4.62484 -0.00008 0.00000 0.02322 0.02322 4.64806 R17 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R18 2.03113 -0.00093 0.00000 -0.00148 -0.00148 2.02965 R19 4.62461 -0.00008 0.00000 0.02322 0.02322 4.64783 R20 3.79088 0.00021 0.00000 0.03051 0.03052 3.82140 R21 4.48660 0.00086 0.00000 0.03599 0.03598 4.52258 R22 5.04964 -0.00045 0.00000 0.01041 0.01040 5.06004 R23 4.62457 -0.00008 0.00000 0.02324 0.02324 4.64781 R24 4.48662 0.00086 0.00000 0.03596 0.03595 4.52257 R25 5.23067 0.00029 0.00000 0.01770 0.01771 5.24838 R26 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R27 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R28 2.62619 0.00044 0.00000 -0.00078 -0.00078 2.62541 R29 2.62631 0.00042 0.00000 -0.00081 -0.00081 2.62550 R30 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R31 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R32 2.03291 0.00028 0.00000 0.00034 0.00034 2.03324 A1 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A2 2.06302 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A3 2.10072 0.00017 0.00000 0.00341 0.00339 2.10411 A4 2.07342 0.00007 0.00000 0.00144 0.00142 2.07484 A5 2.07662 -0.00006 0.00000 0.00032 0.00032 2.07694 A6 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 A7 2.07668 -0.00006 0.00000 0.00028 0.00028 2.07696 A8 2.07347 0.00006 0.00000 0.00140 0.00139 2.07485 A9 1.98517 0.00006 0.00000 0.00151 0.00150 1.98667 A10 1.98516 0.00005 0.00000 0.00151 0.00151 1.98667 A11 2.07667 -0.00006 0.00000 0.00028 0.00028 2.07695 A12 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A13 2.10072 0.00016 0.00000 0.00342 0.00339 2.10411 A14 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A15 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A16 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A17 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A18 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 D1 -2.86730 -0.00008 0.00000 -0.00319 -0.00319 -2.87049 D2 -0.31795 0.00004 0.00000 0.00324 0.00324 -0.31471 D3 0.63521 -0.00032 0.00000 -0.01197 -0.01197 0.62324 D4 -3.09862 -0.00020 0.00000 -0.00554 -0.00554 -3.10416 D5 0.31798 -0.00004 0.00000 -0.00320 -0.00320 0.31478 D6 2.86752 0.00009 0.00000 0.00307 0.00307 2.87059 D7 3.09864 0.00021 0.00000 0.00558 0.00559 3.10422 D8 -0.63501 0.00033 0.00000 0.01185 0.01186 -0.62315 D9 3.09864 0.00020 0.00000 0.00560 0.00560 3.10423 D10 0.31799 -0.00004 0.00000 -0.00319 -0.00319 0.31480 D11 -0.63506 0.00033 0.00000 0.01188 0.01189 -0.62317 D12 2.86748 0.00009 0.00000 0.00309 0.00309 2.87058 D13 0.63523 -0.00032 0.00000 -0.01195 -0.01196 0.62327 D14 -3.09864 -0.00020 0.00000 -0.00552 -0.00552 -3.10417 D15 -2.86730 -0.00008 0.00000 -0.00317 -0.00317 -2.87047 D16 -0.31798 0.00004 0.00000 0.00326 0.00327 -0.31472 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.019491 0.001800 NO RMS Displacement 0.007547 0.001200 NO Predicted change in Energy=-8.092639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003339 0.025473 0.008520 2 6 0 0.004350 0.033246 1.084361 3 6 0 1.228608 0.087201 1.739037 4 1 0 1.268950 -0.155722 2.784476 5 1 0 2.121503 -0.172308 1.197688 6 6 0 -1.163635 0.403950 1.739023 7 1 0 -2.093321 0.385718 1.197715 8 1 0 -1.265786 0.179975 2.784478 9 1 0 -1.792769 2.656196 2.501154 10 6 0 -0.899836 2.396666 1.959886 11 1 0 -0.940138 2.639509 0.914431 12 6 0 0.324343 2.450692 2.614598 13 6 0 1.492417 2.080031 1.959984 14 1 0 0.325342 2.458469 3.690439 15 1 0 1.594641 2.304102 0.914554 16 1 0 2.422047 2.098280 2.501388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075870 0.000000 3 C 2.121269 1.389360 0.000000 4 H 3.056229 2.127278 1.074049 0.000000 5 H 2.437182 2.130126 1.075949 1.801393 0.000000 6 C 2.121252 1.389313 2.413122 2.706229 3.378942 7 H 2.437200 2.130096 3.378958 3.757104 4.251604 8 H 3.056221 2.127244 2.706206 2.556869 3.757091 9 H 4.044741 3.480920 4.038475 4.166687 5.002098 10 C 3.200955 2.677657 3.148440 3.449387 4.038448 11 H 2.923013 2.777326 3.449306 4.023737 4.166556 12 C 3.574405 2.878900 2.677759 2.777506 3.481027 13 C 3.201059 2.677758 2.022322 2.393391 2.459649 14 H 4.424893 3.574406 3.201057 2.923210 4.044871 15 H 2.923233 2.777526 2.393409 3.106995 2.547618 16 H 4.044881 3.481032 2.459657 2.547606 2.635437 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074047 1.801377 0.000000 9 H 2.459526 2.635214 2.547480 0.000000 10 C 2.022199 2.459517 2.393239 1.075945 0.000000 11 H 2.393246 2.547480 3.106836 1.801374 1.074046 12 C 2.677660 3.480915 2.777323 2.130085 1.389309 13 C 3.148442 4.038474 3.449302 3.378947 2.413116 14 H 3.200957 4.044737 2.923010 2.437189 2.121248 15 H 3.449408 4.166707 4.023751 3.757102 2.706234 16 H 4.038448 5.002097 4.166550 4.251581 3.378929 11 12 13 14 15 11 H 0.000000 12 C 2.127235 0.000000 13 C 2.706200 1.389355 0.000000 14 H 3.056213 1.075870 2.121262 0.000000 15 H 2.556873 2.127274 1.074049 3.056220 0.000000 16 H 3.757079 2.130111 1.075947 2.437160 1.801389 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 1 0 -1.804833 -0.000012 1.279650 2 6 0 -1.412368 -0.000011 0.277919 3 6 0 -0.978026 1.206587 -0.256674 4 1 0 -0.823681 1.278483 -1.317141 5 1 0 -1.302620 2.125809 0.198667 6 6 0 -0.977992 -1.206534 -0.256692 7 1 0 -1.302582 -2.125795 0.198569 8 1 0 -0.823563 -1.278385 -1.317148 9 1 0 1.302535 -2.125821 -0.198569 10 6 0 0.977955 -1.206559 0.256690 11 1 0 0.823534 -1.278404 1.317146 12 6 0 1.412365 -0.000049 -0.277914 13 6 0 0.978057 1.206558 0.256672 14 1 0 1.804832 -0.000059 -1.279645 15 1 0 0.823735 1.278469 1.317141 16 1 0 1.302691 2.125760 -0.198676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886984 4.0302313 2.4697289 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 231.7030383119 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) = -231.619321047 A.U. after 9 cycles Convg = 0.7985D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003465 0.000038918 0.000012186 2 6 0.000022660 -0.000144259 0.000027872 3 6 -0.000252624 0.000164969 -0.000121190 4 1 0.000008551 -0.000011719 0.000130922 5 1 0.000037381 0.000076504 -0.000011987 6 6 0.000247168 0.000097265 -0.000097752 7 1 -0.000016875 0.000082442 -0.000014188 8 1 -0.000011682 -0.000017297 0.000131717 9 1 -0.000040137 -0.000075746 0.000014718 10 6 0.000212192 -0.000155797 0.000095940 11 1 -0.000007539 0.000018944 -0.000132919 12 6 0.000058656 0.000132800 -0.000023390 13 6 -0.000283286 -0.000090989 0.000119132 14 1 -0.000007074 -0.000038465 -0.000011763 15 1 0.000010871 0.000007248 -0.000131540 16 1 0.000018273 -0.000084818 0.000012242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283286 RMS 0.000103555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192579 RMS 0.000073537 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04101 0.00902 0.01611 0.01726 0.01743 Eigenvalues --- 0.02041 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05368 0.09750 0.13068 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32295 0.32500 Eigenvalues --- 0.32921 0.33141 0.33630 0.34671 0.35682 Eigenvalues --- 0.36484 0.36487 0.37599 0.43863 0.45354 Eigenvalues --- 0.45418 0.458971000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 -0.10994 0.10974 -0.15432 0.02875 R6 R7 R8 R9 R10 1 0.15517 -0.02851 -0.00132 -0.00652 0.15515 R11 R12 R13 R14 R15 1 0.37781 0.10199 0.21962 -0.02861 0.10194 R16 R17 R18 R19 R20 1 0.21970 0.00638 0.00123 -0.21982 -0.37714 R21 R22 R23 R24 R25 1 -0.10162 -0.15440 -0.21996 -0.10157 0.02875 R26 R27 R28 R29 R30 1 0.00636 0.00124 0.10974 -0.10994 -0.00003 R31 R32 A1 A2 A3 1 -0.00133 -0.00650 0.01023 -0.00996 -0.00034 A4 A5 A6 A7 A8 1 0.05761 0.05763 0.02787 -0.05767 -0.05755 A9 A10 A11 A12 A13 1 -0.02767 -0.02769 -0.05765 -0.05758 -0.00033 A14 A15 A16 A17 A18 1 -0.00997 0.01022 0.05764 0.05758 0.02793 D1 D2 D3 D4 D5 1 -0.11395 0.15755 -0.11175 0.15975 0.15742 D6 D7 D8 D9 D10 1 -0.11364 0.15919 -0.11187 0.15932 0.15755 D11 D12 D13 D14 D15 1 -0.11178 -0.11355 -0.11175 0.15981 -0.11395 D16 1 0.15760 RFO step: Lambda0=1.569864839D-09 Lambda=-3.16279174D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114615 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62551 -0.00019 0.00000 -0.00024 -0.00025 2.62526 R3 2.62542 -0.00015 0.00000 -0.00021 -0.00021 2.62521 R4 5.06004 0.00002 0.00000 -0.00129 -0.00129 5.05875 R5 5.24838 -0.00005 0.00000 -0.00065 -0.00065 5.24773 R6 5.06023 0.00001 0.00000 -0.00137 -0.00137 5.05886 R7 5.24876 -0.00005 0.00000 -0.00077 -0.00077 5.24799 R8 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R9 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R10 5.06023 0.00001 0.00000 -0.00138 -0.00138 5.05885 R11 3.82163 0.00000 0.00000 -0.00301 -0.00301 3.81862 R12 4.52289 0.00001 0.00000 -0.00176 -0.00176 4.52112 R13 4.64808 -0.00006 0.00000 -0.00477 -0.00477 4.64331 R14 5.24873 -0.00005 0.00000 -0.00075 -0.00075 5.24797 R15 4.52285 0.00001 0.00000 -0.00173 -0.00173 4.52112 R16 4.64806 -0.00006 0.00000 -0.00474 -0.00474 4.64332 R17 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00039 0.00039 2.03005 R19 4.64783 -0.00006 0.00000 -0.00465 -0.00465 4.64318 R20 3.82140 0.00000 0.00000 -0.00285 -0.00285 3.81856 R21 4.52258 0.00002 0.00000 -0.00155 -0.00155 4.52103 R22 5.06004 0.00002 0.00000 -0.00130 -0.00130 5.05874 R23 4.64781 -0.00006 0.00000 -0.00462 -0.00462 4.64319 R24 4.52257 0.00002 0.00000 -0.00153 -0.00153 4.52104 R25 5.24838 -0.00005 0.00000 -0.00065 -0.00065 5.24773 R26 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R27 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R28 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R29 2.62550 -0.00019 0.00000 -0.00023 -0.00023 2.62527 R30 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R31 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06270 0.00006 0.00000 0.00016 0.00016 2.06286 A2 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A3 2.10411 -0.00016 0.00000 -0.00113 -0.00113 2.10298 A4 2.07484 0.00002 0.00000 -0.00001 -0.00001 2.07483 A5 2.07694 0.00000 0.00000 0.00009 0.00009 2.07703 A6 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A11 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A12 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A13 2.10411 -0.00016 0.00000 -0.00113 -0.00114 2.10298 A14 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A15 2.06269 0.00007 0.00000 0.00016 0.00016 2.06286 A16 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A17 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A18 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 D1 -2.87049 -0.00003 0.00000 -0.00076 -0.00076 -2.87126 D2 -0.31471 -0.00001 0.00000 -0.00069 -0.00069 -0.31540 D3 0.62324 0.00007 0.00000 0.00181 0.00181 0.62505 D4 -3.10416 0.00008 0.00000 0.00188 0.00188 -3.10228 D5 0.31478 0.00002 0.00000 0.00064 0.00064 0.31542 D6 2.87059 0.00003 0.00000 0.00075 0.00075 2.87134 D7 3.10422 -0.00008 0.00000 -0.00193 -0.00193 3.10229 D8 -0.62315 -0.00007 0.00000 -0.00182 -0.00182 -0.62497 D9 3.10423 -0.00008 0.00000 -0.00195 -0.00195 3.10229 D10 0.31480 0.00001 0.00000 0.00061 0.00061 0.31541 D11 -0.62317 -0.00006 0.00000 -0.00179 -0.00179 -0.62496 D12 2.87058 0.00003 0.00000 0.00077 0.00077 2.87135 D13 0.62327 0.00007 0.00000 0.00177 0.00177 0.62504 D14 -3.10417 0.00009 0.00000 0.00189 0.00189 -3.10227 D15 -2.87047 -0.00003 0.00000 -0.00079 -0.00079 -2.87126 D16 -0.31472 -0.00001 0.00000 -0.00067 -0.00067 -0.31539 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003740 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-1.580236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003432 0.026194 0.008520 2 6 0 0.004321 0.032971 1.084353 3 6 0 1.228216 0.088034 1.739342 4 1 0 1.268506 -0.155168 2.784932 5 1 0 2.121662 -0.170329 1.198216 6 6 0 -1.163051 0.404608 1.739343 7 1 0 -2.092972 0.387635 1.198253 8 1 0 -1.265211 0.180338 2.784949 9 1 0 -1.792945 2.654246 2.500613 10 6 0 -0.899445 2.395892 1.959566 11 1 0 -0.939683 2.639010 0.913956 12 6 0 0.324387 2.450970 2.614613 13 6 0 1.491829 2.079340 1.959682 14 1 0 0.325241 2.457747 3.690447 15 1 0 1.594069 2.303674 0.914095 16 1 0 2.421701 2.096318 2.500854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075855 0.000000 3 C 2.121241 1.389230 0.000000 4 H 3.056430 2.127329 1.074258 0.000000 5 H 2.437396 2.130124 1.076018 1.801602 0.000000 6 C 2.121233 1.389202 2.412131 2.705379 3.378271 7 H 2.437419 2.130116 3.378287 3.756556 4.251407 8 H 3.056431 2.127312 2.705364 2.555834 3.756541 9 H 4.042790 3.479517 4.036383 4.164868 4.999861 10 C 3.199568 2.676973 3.146688 3.448065 4.036364 11 H 2.921658 2.776980 3.447974 4.022945 4.164736 12 C 3.574111 2.879385 2.677027 2.777108 3.479596 13 C 3.199651 2.677034 2.020728 2.392475 2.457139 14 H 4.424092 3.574108 3.199642 2.921820 4.042910 15 H 2.921832 2.777117 2.392475 3.106755 2.545539 16 H 4.042915 3.479598 2.457134 2.545535 2.631458 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074255 1.801600 0.000000 9 H 2.457065 2.631289 2.545500 0.000000 10 C 2.020692 2.457071 2.392430 1.076021 0.000000 11 H 2.392428 2.545504 3.106711 1.801602 1.074256 12 C 2.676970 3.479519 2.776978 2.130120 1.389204 13 C 3.146692 4.036389 3.447977 3.378293 2.412135 14 H 3.199562 4.042789 2.921653 2.437422 2.121234 15 H 3.448071 4.164879 4.022951 3.756568 2.705388 16 H 4.036363 4.999863 4.164734 4.251414 3.378276 11 12 13 14 15 11 H 0.000000 12 C 2.127315 0.000000 13 C 2.705370 1.389231 0.000000 14 H 3.056435 1.075855 2.121241 0.000000 15 H 2.555846 2.127334 1.074258 3.056434 0.000000 16 H 3.756550 2.130128 1.076019 2.437397 1.801604 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 1 0 1.804279 -0.000009 -1.279739 2 6 0 1.412658 0.000001 -0.277693 3 6 0 0.977169 1.206092 0.256773 4 1 0 0.822933 1.277973 1.317468 5 1 0 1.300594 2.125711 -0.198761 6 6 0 0.977180 -1.206039 0.256824 7 1 0 1.300603 -2.125696 -0.198640 8 1 0 0.822871 -1.277861 1.317510 9 1 0 -1.300522 -2.125744 0.198642 10 6 0 -0.977139 -1.206074 -0.256825 11 1 0 -0.822825 -1.277892 -1.317511 12 6 0 -1.412656 -0.000047 0.277694 13 6 0 -0.977214 1.206061 -0.256774 14 1 0 -1.804273 -0.000071 1.279742 15 1 0 -0.822980 1.277954 -1.317469 16 1 0 -1.300664 2.125670 0.198767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911907 4.0329372 2.4715679 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 231.7571564922 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) = -231.619322392 A.U. after 13 cycles Convg = 0.1775D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002247 -0.000006262 0.000005470 2 6 0.000024509 0.000049325 0.000015605 3 6 0.000071402 0.000016138 -0.000018243 4 1 0.000000973 0.000001857 -0.000017919 5 1 -0.000012130 -0.000014806 0.000026313 6 6 -0.000083458 0.000032087 -0.000013902 7 1 0.000009553 -0.000019454 0.000025836 8 1 -0.000000642 -0.000000828 -0.000017341 9 1 0.000015200 0.000016696 -0.000026030 10 6 -0.000088452 -0.000010564 0.000014119 11 1 -0.000000143 0.000001315 0.000017900 12 6 0.000011023 -0.000052888 -0.000016537 13 6 0.000063763 -0.000035501 0.000018455 14 1 -0.000000593 0.000006623 -0.000005824 15 1 -0.000000011 -0.000001752 0.000018631 16 1 -0.000008746 0.000018012 -0.000026533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088452 RMS 0.000028900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060220 RMS 0.000022675 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04100 0.00524 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02098 0.02111 0.02206 0.02464 Eigenvalues --- 0.02559 0.02582 0.02773 0.02838 0.03427 Eigenvalues --- 0.05365 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15268 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19259 0.32303 0.32503 Eigenvalues --- 0.32924 0.33137 0.33778 0.34672 0.35682 Eigenvalues --- 0.36484 0.36487 0.37597 0.43870 0.45350 Eigenvalues --- 0.45670 0.458861000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00001 -0.11002 0.10960 -0.15423 0.02884 R6 R7 R8 R9 R10 1 0.15552 -0.02849 -0.00126 -0.00645 0.15549 R11 R12 R13 R14 R15 1 0.37800 0.10202 0.21938 -0.02860 0.10197 R16 R17 R18 R19 R20 1 0.21946 0.00647 0.00129 -0.22003 -0.37703 R21 R22 R23 R24 R25 1 -0.10156 -0.15430 -0.22017 -0.10151 0.02884 R26 R27 R28 R29 R30 1 0.00644 0.00130 0.10960 -0.11002 -0.00001 R31 R32 A1 A2 A3 1 -0.00126 -0.00643 0.01026 -0.00983 -0.00060 A4 A5 A6 A7 A8 1 0.05771 0.05750 0.02796 -0.05771 -0.05744 A9 A10 A11 A12 A13 1 -0.02754 -0.02756 -0.05768 -0.05746 -0.00058 A14 A15 A16 A17 A18 1 -0.00983 0.01025 0.05774 0.05745 0.02801 D1 D2 D3 D4 D5 1 -0.11412 0.15758 -0.11166 0.16005 0.15732 D6 D7 D8 D9 D10 1 -0.11341 0.15884 -0.11189 0.15896 0.15744 D11 D12 D13 D14 D15 1 -0.11180 -0.11332 -0.11167 0.16011 -0.11414 D16 1 0.15764 RFO step: Lambda0=1.142899317D-11 Lambda=-2.66127550D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026523 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62526 0.00005 0.00000 0.00015 0.00015 2.62542 R3 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R4 5.05875 -0.00001 0.00000 -0.00102 -0.00102 5.05772 R5 5.24773 0.00001 0.00000 -0.00062 -0.00062 5.24711 R6 5.05886 -0.00002 0.00000 -0.00111 -0.00111 5.05775 R7 5.24799 0.00001 0.00000 -0.00081 -0.00081 5.24718 R8 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R9 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R10 5.05885 -0.00002 0.00000 -0.00109 -0.00109 5.05775 R11 3.81862 -0.00002 0.00000 -0.00145 -0.00145 3.81717 R12 4.52112 -0.00001 0.00000 -0.00102 -0.00102 4.52011 R13 4.64331 0.00000 0.00000 -0.00060 -0.00060 4.64271 R14 5.24797 0.00001 0.00000 -0.00078 -0.00078 5.24719 R15 4.52112 -0.00001 0.00000 -0.00102 -0.00102 4.52011 R16 4.64332 0.00000 0.00000 -0.00061 -0.00061 4.64271 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 4.64318 0.00001 0.00000 -0.00050 -0.00050 4.64268 R20 3.81856 -0.00002 0.00000 -0.00145 -0.00145 3.81711 R21 4.52103 -0.00001 0.00000 -0.00104 -0.00104 4.51999 R22 5.05874 -0.00001 0.00000 -0.00102 -0.00102 5.05772 R23 4.64319 0.00001 0.00000 -0.00051 -0.00051 4.64268 R24 4.52104 -0.00001 0.00000 -0.00105 -0.00105 4.51999 R25 5.24773 0.00001 0.00000 -0.00062 -0.00062 5.24711 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R27 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R28 2.62521 0.00006 0.00000 0.00018 0.00018 2.62540 R29 2.62527 0.00004 0.00000 0.00015 0.00015 2.62541 R30 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R31 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R32 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 A1 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A2 2.06288 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07483 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A5 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A12 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A13 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A14 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A15 2.06286 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A16 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A17 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -2.87126 0.00001 0.00000 0.00045 0.00045 -2.87080 D2 -0.31540 0.00000 0.00000 -0.00030 -0.00030 -0.31570 D3 0.62505 -0.00001 0.00000 0.00031 0.00031 0.62535 D4 -3.10228 -0.00003 0.00000 -0.00044 -0.00044 -3.10273 D5 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D6 2.87134 -0.00001 0.00000 -0.00051 -0.00051 2.87083 D7 3.10229 0.00003 0.00000 0.00046 0.00046 3.10276 D8 -0.62497 0.00002 0.00000 -0.00036 -0.00036 -0.62533 D9 3.10229 0.00003 0.00000 0.00047 0.00047 3.10276 D10 0.31541 0.00000 0.00000 0.00032 0.00032 0.31573 D11 -0.62496 0.00002 0.00000 -0.00037 -0.00037 -0.62533 D12 2.87135 -0.00001 0.00000 -0.00052 -0.00052 2.87083 D13 0.62504 -0.00001 0.00000 0.00032 0.00032 0.62536 D14 -3.10227 -0.00003 0.00000 -0.00045 -0.00045 -3.10273 D15 -2.87126 0.00001 0.00000 0.00046 0.00046 -2.87080 D16 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.330441D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.677 -DE/DX = 0.0 ! ! R5 R(2,11) 2.777 -DE/DX = 0.0 ! ! R6 R(2,13) 2.677 -DE/DX = 0.0 ! ! R7 R(2,15) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,12) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3925 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,13) 2.4571 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,12) 2.677 -DE/DX = 0.0 ! ! R23 R(7,10) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,12) 2.777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(1,2,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.4916 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.8791 -DE/DX = 0.0 ! ! A5 A(2,3,5) 119.0051 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0065 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8799 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8268 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0067 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8801 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.4918 -DE/DX = 0.0001 ! ! A14 A(10,12,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.193 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8794 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0052 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.511 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -18.0712 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 35.8126 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.7476 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 18.0722 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 164.5157 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.7483 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -35.8081 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.748 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.0718 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8076 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.5161 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.8122 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.7472 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.5112 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -18.0706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003432 0.026194 0.008520 2 6 0 0.004321 0.032971 1.084353 3 6 0 1.228216 0.088034 1.739342 4 1 0 1.268506 -0.155168 2.784932 5 1 0 2.121662 -0.170329 1.198216 6 6 0 -1.163051 0.404608 1.739343 7 1 0 -2.092972 0.387635 1.198253 8 1 0 -1.265211 0.180338 2.784949 9 1 0 -1.792945 2.654246 2.500613 10 6 0 -0.899445 2.395892 1.959566 11 1 0 -0.939683 2.639010 0.913956 12 6 0 0.324387 2.450970 2.614613 13 6 0 1.491829 2.079340 1.959682 14 1 0 0.325241 2.457747 3.690447 15 1 0 1.594069 2.303674 0.914095 16 1 0 2.421701 2.096318 2.500854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075855 0.000000 3 C 2.121241 1.389230 0.000000 4 H 3.056430 2.127329 1.074258 0.000000 5 H 2.437396 2.130124 1.076018 1.801602 0.000000 6 C 2.121233 1.389202 2.412131 2.705379 3.378271 7 H 2.437419 2.130116 3.378287 3.756556 4.251407 8 H 3.056431 2.127312 2.705364 2.555834 3.756541 9 H 4.042790 3.479517 4.036383 4.164868 4.999861 10 C 3.199568 2.676973 3.146688 3.448065 4.036364 11 H 2.921658 2.776980 3.447974 4.022945 4.164736 12 C 3.574111 2.879385 2.677027 2.777108 3.479596 13 C 3.199651 2.677034 2.020728 2.392475 2.457139 14 H 4.424092 3.574108 3.199642 2.921820 4.042910 15 H 2.921832 2.777117 2.392475 3.106755 2.545539 16 H 4.042915 3.479598 2.457134 2.545535 2.631458 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074255 1.801600 0.000000 9 H 2.457065 2.631289 2.545500 0.000000 10 C 2.020692 2.457071 2.392430 1.076021 0.000000 11 H 2.392428 2.545504 3.106711 1.801602 1.074256 12 C 2.676970 3.479519 2.776978 2.130120 1.389204 13 C 3.146692 4.036389 3.447977 3.378293 2.412135 14 H 3.199562 4.042789 2.921653 2.437422 2.121234 15 H 3.448071 4.164879 4.022951 3.756568 2.705388 16 H 4.036363 4.999863 4.164734 4.251414 3.378276 11 12 13 14 15 11 H 0.000000 12 C 2.127315 0.000000 13 C 2.705370 1.389231 0.000000 14 H 3.056435 1.075855 2.121241 0.000000 15 H 2.555846 2.127334 1.074258 3.056434 0.000000 16 H 3.756550 2.130128 1.076019 2.437397 1.801604 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 1 0 1.804279 -0.000009 -1.279739 2 6 0 1.412658 0.000001 -0.277693 3 6 0 0.977169 1.206092 0.256773 4 1 0 0.822933 1.277973 1.317468 5 1 0 1.300594 2.125711 -0.198761 6 6 0 0.977180 -1.206039 0.256824 7 1 0 1.300603 -2.125696 -0.198640 8 1 0 0.822871 -1.277861 1.317510 9 1 0 -1.300522 -2.125744 0.198642 10 6 0 -0.977139 -1.206074 -0.256825 11 1 0 -0.822825 -1.277892 -1.317511 12 6 0 -1.412656 -0.000047 0.277694 13 6 0 -0.977214 1.206061 -0.256774 14 1 0 -1.804273 -0.000071 1.279742 15 1 0 -0.822980 1.277954 -1.317469 16 1 0 -1.300664 2.125670 0.198767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911907 4.0329372 2.4715679 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468710 0.407697 -0.042371 0.002274 -0.002378 -0.042372 2 C 0.407697 5.303676 0.438439 -0.049729 -0.044494 0.438442 3 C -0.042371 0.438439 5.373075 0.397084 0.387644 -0.112913 4 H 0.002274 -0.049729 0.397084 0.474369 -0.024066 0.000555 5 H -0.002378 -0.044494 0.387644 -0.024066 0.471784 0.003388 6 C -0.042372 0.438442 -0.112913 0.000555 0.003388 5.373119 7 H -0.002378 -0.044493 0.003388 -0.000042 -0.000062 0.387644 8 H 0.002274 -0.049729 0.000555 0.001855 -0.000042 0.397088 9 H -0.000016 0.001082 0.000187 -0.000011 0.000000 -0.010561 10 C 0.000216 -0.055769 -0.018473 0.000461 0.000187 0.093326 11 H 0.000398 -0.006381 0.000461 -0.000005 -0.000011 -0.020987 12 C 0.000010 -0.052595 -0.055759 -0.006379 0.001082 -0.055769 13 C 0.000217 -0.055758 0.093352 -0.020984 -0.010559 -0.018473 14 H 0.000004 0.000010 0.000217 0.000397 -0.000016 0.000216 15 H 0.000397 -0.006379 -0.020984 0.000958 -0.000563 0.000461 16 H -0.000016 0.001082 -0.010559 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 2 C -0.044493 -0.049729 0.001082 -0.055769 -0.006381 -0.052595 3 C 0.003388 0.000555 0.000187 -0.018473 0.000461 -0.055759 4 H -0.000042 0.001855 -0.000011 0.000461 -0.000005 -0.006379 5 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001082 6 C 0.387644 0.397088 -0.010561 0.093326 -0.020987 -0.055769 7 H 0.471778 -0.024065 -0.000292 -0.010561 -0.000563 0.001082 8 H -0.024065 0.474364 -0.000563 -0.020987 0.000958 -0.006381 9 H -0.000292 -0.000563 0.471778 0.387644 -0.024065 -0.044493 10 C -0.010561 -0.020987 0.387644 5.373117 0.397087 0.438442 11 H -0.000563 0.000958 -0.024065 0.397087 0.474363 -0.049729 12 C 0.001082 -0.006381 -0.044493 0.438442 -0.049729 5.303676 13 C 0.000187 0.000461 0.003388 -0.112912 0.000555 0.438439 14 H -0.000016 0.000398 -0.002378 -0.042372 0.002274 0.407697 15 H -0.000011 -0.000005 -0.000042 0.000555 0.001855 -0.049728 16 H 0.000000 -0.000011 -0.000062 0.003388 -0.000042 -0.044494 13 14 15 16 1 H 0.000217 0.000004 0.000397 -0.000016 2 C -0.055758 0.000010 -0.006379 0.001082 3 C 0.093352 0.000217 -0.020984 -0.010559 4 H -0.020984 0.000397 0.000958 -0.000563 5 H -0.010559 -0.000016 -0.000563 -0.000292 6 C -0.018473 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000461 0.000398 -0.000005 -0.000011 9 H 0.003388 -0.002378 -0.000042 -0.000062 10 C -0.112912 -0.042372 0.000555 0.003388 11 H 0.000555 0.002274 0.001855 -0.000042 12 C 0.438439 0.407697 -0.049728 -0.044494 13 C 5.373073 -0.042371 0.397084 0.387643 14 H -0.042371 0.468710 0.002274 -0.002378 15 H 0.397084 0.002274 0.474367 -0.024066 16 H 0.387643 -0.002378 -0.024066 0.471784 Mulliken atomic charges: 1 1 H 0.207336 2 C -0.225100 3 C -0.433341 4 H 0.223825 5 H 0.218397 6 C -0.433351 7 H 0.218402 8 H 0.223831 9 H 0.218403 10 C -0.433351 11 H 0.223831 12 C -0.225100 13 C -0.433341 14 H 0.207336 15 H 0.223826 16 H 0.218397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.017764 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 H 0.000000 12 C -0.017763 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0002 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= -0.0002 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.1909 ZZZZ= -86.4995 XXXY= -0.0011 XXXZ= -13.2387 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -2.6559 ZZZY= -0.0001 XXYY= -111.4994 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= -4.0287 ZZXY= -0.0001 N-N= 2.317571564922D+02 E-N=-1.001855107135D+03 KE= 2.312267192004D+02 Final structure in terms of initial Z-matrix: H C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,6,B8,2,A7,1,D6,0 C,6,B9,2,A8,1,D7,0 H,10,B10,6,A9,2,D8,0 C,10,B11,6,A10,2,D9,0 C,12,B12,10,A11,6,D10,0 H,12,B13,10,A12,6,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.07585471 B2=1.38923 B3=1.07425756 B4=1.07601802 B5=1.38920248 B6=1.07601971 B7=1.07425545 B8=2.45706521 B9=2.0206924 B10=1.07425597 B11=1.38920368 B12=1.38923135 B13=1.07585515 B14=1.07425834 B15=1.07601906 A1=118.19305435 A2=118.87906876 A3=119.00509241 A4=118.19458377 A5=119.00653458 A6=118.87994271 A7=127.3324074 A8=101.85214561 A9=96.4338232 A10=101.85194697 A11=120.49181252 A12=118.19454602 A13=118.8793961 A14=119.00523479 D1=-164.51097296 D2=-18.07120193 D3=160.14871508 D4=18.07215405 D5=164.51573212 D6=-92.35988383 D7=-91.21288464 D8=66.36375291 D9=-54.98807309 D10=68.46354709 D11=-91.21270514 D12=35.81222309 D13=-177.74717971 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt=(ts,modre dundant,noeigen) freq rhf/3-21g geom=connectivity||Title Card Required ||0,1|H,0.0034322207,0.0261941194,0.008520231|C,0.0043210914,0.0329708 759,1.0843532307|C,1.2282157402,0.0880344202,1.739341701|H,1.268506006 1,-0.1551682022,2.7849317132|H,2.121662323,-0.1703286807,1.198216485|C ,-1.1630512109,0.4046076453,1.7393429659|H,-2.0929715657,0.3876345964, 1.1982528887|H,-1.2652114562,0.1803378473,2.7849485896|H,-1.7929450135 ,2.6542457595,2.5006126884|C,-0.8994454966,2.3958916056,1.9595655654|H ,-0.9396834739,2.6390098706,0.9139555476|C,0.324386961,2.4509703076,2. 6146131316|C,1.4918288433,2.0793404724,1.9596822462|H,0.3252409258,2.4 577468761,3.6904465997|H,1.5940687564,2.3036737916,0.9140950725|H,2.42 17007482,2.0963176824,2.5008541499||Version=IA32W-G03RevE.01|State=1-A |HF=-231.6193224|RMSD=1.775e-009|RMSF=2.890e-005|Thermal=0.|Dipole=-0. 0000396,0.0000042,0.0000004|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 19:46:56 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: G:/comp labs/Module 3/chairboat/chair-opt2-2.chk Charge = 0 Multiplicity = 1 H,0,0.0034322207,0.0261941194,0.008520231 C,0,0.0043210914,0.0329708759,1.0843532307 C,0,1.2282157402,0.0880344202,1.739341701 H,0,1.2685060061,-0.1551682022,2.7849317132 H,0,2.121662323,-0.1703286807,1.198216485 C,0,-1.1630512109,0.4046076453,1.7393429659 H,0,-2.0929715657,0.3876345964,1.1982528887 H,0,-1.2652114562,0.1803378473,2.7849485896 H,0,-1.7929450135,2.6542457595,2.5006126884 C,0,-0.8994454966,2.3958916056,1.9595655654 H,0,-0.9396834739,2.6390098706,0.9139555476 C,0,0.324386961,2.4509703076,2.6146131316 C,0,1.4918288433,2.0793404724,1.9596822462 H,0,0.3252409258,2.4577468761,3.6904465997 H,0,1.5940687564,2.3036737916,0.9140950725 H,0,2.4217007482,2.0963176824,2.5008541499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(2,10) 2.677 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.777 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.677 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.3925 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4571 calculate D2E/DX2 analytically ! ! R14 R(4,12) 2.7771 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.3925 calculate D2E/DX2 analytically ! ! R16 R(5,13) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.677 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.777 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 118.1931 calculate D2E/DX2 analytically ! ! A2 A(1,2,6) 118.1946 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 120.4916 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 118.8791 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 119.0051 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 119.0065 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.8799 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8267 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8268 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0067 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8801 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 120.4918 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.1945 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.193 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 118.8794 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 119.0052 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8269 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -164.511 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -18.0712 calculate D2E/DX2 analytically ! ! D3 D(6,2,3,4) 35.8126 calculate D2E/DX2 analytically ! ! D4 D(6,2,3,5) -177.7476 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 18.0722 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 164.5157 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,7) 177.7483 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,8) -35.8081 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 177.748 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 18.0718 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -35.8076 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 164.5161 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 35.8122 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -177.7472 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -164.5112 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -18.0706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.003432 0.026194 0.008520 2 6 0 0.004321 0.032971 1.084353 3 6 0 1.228216 0.088034 1.739342 4 1 0 1.268506 -0.155168 2.784932 5 1 0 2.121662 -0.170329 1.198216 6 6 0 -1.163051 0.404608 1.739343 7 1 0 -2.092972 0.387635 1.198253 8 1 0 -1.265211 0.180338 2.784949 9 1 0 -1.792945 2.654246 2.500613 10 6 0 -0.899445 2.395892 1.959566 11 1 0 -0.939683 2.639010 0.913956 12 6 0 0.324387 2.450970 2.614613 13 6 0 1.491829 2.079340 1.959682 14 1 0 0.325241 2.457747 3.690447 15 1 0 1.594069 2.303674 0.914095 16 1 0 2.421701 2.096318 2.500854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075855 0.000000 3 C 2.121241 1.389230 0.000000 4 H 3.056430 2.127329 1.074258 0.000000 5 H 2.437396 2.130124 1.076018 1.801602 0.000000 6 C 2.121233 1.389202 2.412131 2.705379 3.378271 7 H 2.437419 2.130116 3.378287 3.756556 4.251407 8 H 3.056431 2.127312 2.705364 2.555834 3.756541 9 H 4.042790 3.479517 4.036383 4.164868 4.999861 10 C 3.199568 2.676973 3.146688 3.448065 4.036364 11 H 2.921658 2.776980 3.447974 4.022945 4.164736 12 C 3.574111 2.879385 2.677027 2.777108 3.479596 13 C 3.199651 2.677034 2.020728 2.392475 2.457139 14 H 4.424092 3.574108 3.199642 2.921820 4.042910 15 H 2.921832 2.777117 2.392475 3.106755 2.545539 16 H 4.042915 3.479598 2.457134 2.545535 2.631458 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074255 1.801600 0.000000 9 H 2.457065 2.631289 2.545500 0.000000 10 C 2.020692 2.457071 2.392430 1.076021 0.000000 11 H 2.392428 2.545504 3.106711 1.801602 1.074256 12 C 2.676970 3.479519 2.776978 2.130120 1.389204 13 C 3.146692 4.036389 3.447977 3.378293 2.412135 14 H 3.199562 4.042789 2.921653 2.437422 2.121234 15 H 3.448071 4.164879 4.022951 3.756568 2.705388 16 H 4.036363 4.999863 4.164734 4.251414 3.378276 11 12 13 14 15 11 H 0.000000 12 C 2.127315 0.000000 13 C 2.705370 1.389231 0.000000 14 H 3.056435 1.075855 2.121241 0.000000 15 H 2.555846 2.127334 1.074258 3.056434 0.000000 16 H 3.756550 2.130128 1.076019 2.437397 1.801604 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 1 0 1.804279 -0.000009 -1.279739 2 6 0 1.412658 0.000001 -0.277693 3 6 0 0.977169 1.206092 0.256773 4 1 0 0.822933 1.277973 1.317468 5 1 0 1.300594 2.125711 -0.198761 6 6 0 0.977180 -1.206039 0.256824 7 1 0 1.300603 -2.125696 -0.198640 8 1 0 0.822871 -1.277861 1.317510 9 1 0 -1.300522 -2.125744 0.198642 10 6 0 -0.977139 -1.206074 -0.256825 11 1 0 -0.822825 -1.277892 -1.317511 12 6 0 -1.412656 -0.000047 0.277694 13 6 0 -0.977214 1.206061 -0.256774 14 1 0 -1.804273 -0.000071 1.279742 15 1 0 -0.822980 1.277954 -1.317469 16 1 0 -1.300664 2.125670 0.198767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911907 4.0329372 2.4715679 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 231.7571564922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: G:/comp labs/Module 3/chairboat/chair-opt2-2.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 1 cycles Convg = 0.2380D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 7.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468710 0.407697 -0.042371 0.002274 -0.002378 -0.042372 2 C 0.407697 5.303676 0.438439 -0.049729 -0.044494 0.438442 3 C -0.042371 0.438439 5.373075 0.397084 0.387644 -0.112913 4 H 0.002274 -0.049729 0.397084 0.474369 -0.024066 0.000555 5 H -0.002378 -0.044494 0.387644 -0.024066 0.471784 0.003388 6 C -0.042372 0.438442 -0.112913 0.000555 0.003388 5.373119 7 H -0.002378 -0.044493 0.003388 -0.000042 -0.000062 0.387644 8 H 0.002274 -0.049729 0.000555 0.001855 -0.000042 0.397088 9 H -0.000016 0.001082 0.000187 -0.000011 0.000000 -0.010561 10 C 0.000216 -0.055769 -0.018473 0.000461 0.000187 0.093326 11 H 0.000398 -0.006381 0.000461 -0.000005 -0.000011 -0.020987 12 C 0.000010 -0.052595 -0.055759 -0.006379 0.001082 -0.055769 13 C 0.000217 -0.055758 0.093352 -0.020984 -0.010559 -0.018473 14 H 0.000004 0.000010 0.000217 0.000397 -0.000016 0.000216 15 H 0.000397 -0.006379 -0.020984 0.000958 -0.000563 0.000461 16 H -0.000016 0.001082 -0.010559 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 H -0.002378 0.002274 -0.000016 0.000216 0.000398 0.000010 2 C -0.044493 -0.049729 0.001082 -0.055769 -0.006381 -0.052595 3 C 0.003388 0.000555 0.000187 -0.018473 0.000461 -0.055759 4 H -0.000042 0.001855 -0.000011 0.000461 -0.000005 -0.006379 5 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001082 6 C 0.387644 0.397088 -0.010561 0.093326 -0.020987 -0.055769 7 H 0.471778 -0.024065 -0.000292 -0.010561 -0.000563 0.001082 8 H -0.024065 0.474364 -0.000563 -0.020987 0.000958 -0.006381 9 H -0.000292 -0.000563 0.471778 0.387644 -0.024065 -0.044493 10 C -0.010561 -0.020987 0.387644 5.373117 0.397087 0.438442 11 H -0.000563 0.000958 -0.024065 0.397087 0.474363 -0.049729 12 C 0.001082 -0.006381 -0.044493 0.438442 -0.049729 5.303676 13 C 0.000187 0.000461 0.003388 -0.112912 0.000555 0.438439 14 H -0.000016 0.000398 -0.002378 -0.042372 0.002274 0.407697 15 H -0.000011 -0.000005 -0.000042 0.000555 0.001855 -0.049728 16 H 0.000000 -0.000011 -0.000062 0.003388 -0.000042 -0.044494 13 14 15 16 1 H 0.000217 0.000004 0.000397 -0.000016 2 C -0.055758 0.000010 -0.006379 0.001082 3 C 0.093352 0.000217 -0.020984 -0.010559 4 H -0.020984 0.000397 0.000958 -0.000563 5 H -0.010559 -0.000016 -0.000563 -0.000292 6 C -0.018473 0.000216 0.000461 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000461 0.000398 -0.000005 -0.000011 9 H 0.003388 -0.002378 -0.000042 -0.000062 10 C -0.112912 -0.042372 0.000555 0.003388 11 H 0.000555 0.002274 0.001855 -0.000042 12 C 0.438439 0.407697 -0.049728 -0.044494 13 C 5.373073 -0.042371 0.397084 0.387643 14 H -0.042371 0.468710 0.002274 -0.002378 15 H 0.397084 0.002274 0.474367 -0.024066 16 H 0.387643 -0.002378 -0.024066 0.471784 Mulliken atomic charges: 1 1 H 0.207336 2 C -0.225100 3 C -0.433341 4 H 0.223825 5 H 0.218397 6 C -0.433351 7 H 0.218402 8 H 0.223831 9 H 0.218403 10 C -0.433351 11 H 0.223831 12 C -0.225100 13 C -0.433341 14 H 0.207336 15 H 0.223826 16 H 0.218397 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.017764 3 C 0.008881 4 H 0.000000 5 H 0.000000 6 C 0.008882 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008883 11 H 0.000000 12 C -0.017763 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.027470 2 C -0.212341 3 C 0.084157 4 H -0.009693 5 H 0.017968 6 C 0.084150 7 H 0.017977 8 H -0.009689 9 H 0.017978 10 C 0.084148 11 H -0.009688 12 C -0.212339 13 C 0.084156 14 H 0.027470 15 H -0.009692 16 H 0.017968 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.184871 3 C 0.092432 4 H 0.000000 5 H 0.000000 6 C 0.092438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092438 11 H 0.000000 12 C -0.184869 13 C 0.092432 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= -0.0002 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= -0.0002 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.1909 ZZZZ= -86.4995 XXXY= -0.0011 XXXZ= -13.2387 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= -2.6559 ZZZY= -0.0001 XXYY= -111.4994 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= -4.0287 ZZXY= -0.0001 N-N= 2.317571564922D+02 E-N=-1.001855107177D+03 KE= 2.312267192166D+02 Exact polarizability: 64.161 0.000 70.940 -5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7591 -4.0638 -2.8444 0.0007 0.0011 0.0013 Low frequencies --- 5.7979 209.5280 395.8823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399710 2.5556583 0.4524109 Diagonal vibrational hyperpolarizability: -0.0005317 0.0049709 -0.0000495 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7591 209.5280 395.8823 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9378 Depolar (P) -- 0.2784 0.5865 0.3828 Depolar (U) -- 0.4355 0.7394 0.5537 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 10 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 11 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1696 422.1394 497.2003 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2309 0.0000 3.8806 Depolar (P) -- 0.7500 0.7498 0.5429 Depolar (U) -- 0.8571 0.8570 0.7037 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 5 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 11 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1343 574.6899 876.2677 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5916 Raman Activ -- 0.0000 36.1906 0.0002 Depolar (P) -- 0.7470 0.7495 0.7219 Depolar (U) -- 0.8552 0.8568 0.8385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 2 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 6 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 10 6 0.05 0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 0.19 0.27 0.01 0.11 0.11 0.09 0.14 0.03 0.03 12 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.15 0.00 0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 14 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 15 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 0.03 -0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.7708 905.3119 909.7456 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0034 30.1388 0.0000 Raman Activ -- 9.7581 0.0000 0.7396 Depolar (P) -- 0.7221 0.5540 0.7500 Depolar (U) -- 0.8386 0.7130 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 2 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 5 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 10 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 11 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 12 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 14 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1939 1087.3465 1097.2634 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5003 0.0000 38.4784 Raman Activ -- 0.0000 36.3440 0.0000 Depolar (P) -- 0.2163 0.1283 0.7187 Depolar (U) -- 0.3557 0.2275 0.8363 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 4 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 5 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 10 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 11 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5123 1135.4929 1137.3104 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2565 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7152 0.1943 Depolar (U) -- 0.8571 0.8339 0.3254 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 5 1 -0.26 0.16 0.10 -0.31 0.26 0.10 -0.24 0.12 0.06 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 -0.31 -0.26 0.10 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 1 0.26 -0.16 -0.10 -0.31 0.26 0.10 -0.24 0.12 0.06 10 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.10 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0242 1221.9500 1247.3404 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9493 12.5548 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 5 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 10 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1067 1367.9023 1391.6114 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8776 Depolar (P) -- 0.7457 0.3555 0.2105 Depolar (U) -- 0.8543 0.5246 0.3478 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 10 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9086 1414.4681 1575.2742 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9143 Raman Activ -- 26.1145 0.0012 0.0000 Depolar (P) -- 0.7500 0.7499 0.1351 Depolar (U) -- 0.8571 0.8571 0.2380 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9768 1677.7410 1679.4858 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5101 Raman Activ -- 18.3175 0.0002 0.0000 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 5 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 9 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 10 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 11 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 13 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7303 1732.1117 3298.9796 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9864 Raman Activ -- 18.7559 3.3452 0.0001 Depolar (P) -- 0.7470 0.7500 0.3249 Depolar (U) -- 0.8552 0.8571 0.4904 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 2 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 3 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 4 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 5 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 8 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 9 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 10 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.4464 3303.8075 3305.8174 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0000 0.0000 42.2004 Raman Activ -- 48.7065 150.1024 0.0000 Depolar (P) -- 0.7500 0.2655 0.4767 Depolar (U) -- 0.8571 0.4196 0.6456 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 5 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 9 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 10 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 11 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8167 3319.3774 3372.3038 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5558 0.0000 6.2263 Raman Activ -- 0.0003 319.1520 0.0001 Depolar (P) -- 0.1498 0.1424 0.5625 Depolar (U) -- 0.2605 0.2493 0.7200 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 5 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 9 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 11 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9450 3378.2961 3382.8276 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3181 Raman Activ -- 124.6615 93.1523 0.0001 Depolar (P) -- 0.6440 0.7500 0.6419 Depolar (U) -- 0.7835 0.8571 0.7819 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 -0.06 0.03 0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 5 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 6 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 7 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 8 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 9 1 0.09 0.28 -0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 10 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 11 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 16 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.08784 447.50045 730.20095 X 0.99990 -0.00001 -0.01382 Y 0.00001 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03294 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.4 (Joules/Mol) 95.77160 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.59 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.44 4756.33 4772.15 4775.84 4851.99 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814350D-57 -57.089189 -131.452715 Total V=0 0.129360D+14 13.111799 30.191034 Vib (Bot) 0.217172D-69 -69.663195 -160.405435 Vib (Bot) 1 0.948101D+00 -0.023145 -0.053294 Vib (Bot) 2 0.451578D+00 -0.345267 -0.795006 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869493 Vib (Bot) 4 0.415270D+00 -0.381669 -0.878826 Vib (Bot) 5 0.331378D+00 -0.479677 -1.104496 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266564D+00 -0.574198 -1.322140 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157187D+01 0.196415 0.452263 Vib (V=0) 2 0.117374D+01 0.069571 0.160194 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002248 -0.000006262 0.000005468 2 6 0.000024508 0.000049325 0.000015606 3 6 0.000071404 0.000016140 -0.000018242 4 1 0.000000972 0.000001857 -0.000017919 5 1 -0.000012130 -0.000014806 0.000026313 6 6 -0.000083458 0.000032088 -0.000013902 7 1 0.000009553 -0.000019455 0.000025836 8 1 -0.000000642 -0.000000828 -0.000017341 9 1 0.000015200 0.000016696 -0.000026030 10 6 -0.000088452 -0.000010563 0.000014120 11 1 -0.000000144 0.000001315 0.000017900 12 6 0.000011023 -0.000052890 -0.000016537 13 6 0.000063764 -0.000035501 0.000018455 14 1 -0.000000593 0.000006623 -0.000005825 15 1 -0.000000011 -0.000001752 0.000018631 16 1 -0.000008746 0.000018013 -0.000026534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088452 RMS 0.000028900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060220 RMS 0.000022676 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 -0.13945 0.13944 -0.13744 0.05201 R6 R7 R8 R9 R10 1 0.13743 -0.05202 -0.01127 -0.01564 0.13743 R11 R12 R13 R14 R15 1 0.37805 0.09500 0.19670 -0.05202 0.09500 R16 R17 R18 R19 R20 1 0.19670 0.01563 0.01127 -0.19668 -0.37804 R21 R22 R23 R24 R25 1 -0.09499 -0.13744 -0.19668 -0.09499 0.05201 R26 R27 R28 R29 R30 1 0.01563 0.01127 0.13944 -0.13945 0.00000 R31 R32 A1 A2 A3 1 -0.01127 -0.01564 0.02053 -0.02054 0.00000 A4 A5 A6 A7 A8 1 0.06773 0.06342 0.01759 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 -0.01758 -0.06342 -0.06772 0.00000 A14 A15 A16 A17 A18 1 -0.02054 0.02053 0.06773 0.06342 0.01759 D1 D2 D3 D4 D5 1 -0.11638 0.16214 -0.11230 0.16622 0.16215 D6 D7 D8 D9 D10 1 -0.11638 0.16623 -0.11230 0.16623 0.16215 D11 D12 D13 D14 D15 1 -0.11230 -0.11638 -0.11230 0.16622 -0.11638 D16 1 0.16214 Angle between quadratic step and forces= 61.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016411 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R3 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R4 5.05875 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R5 5.24773 0.00001 0.00000 -0.00020 -0.00020 5.24753 R6 5.05886 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R7 5.24799 0.00001 0.00000 -0.00046 -0.00046 5.24753 R8 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R9 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R10 5.05885 -0.00002 0.00000 -0.00050 -0.00050 5.05834 R11 3.81862 -0.00002 0.00000 -0.00056 -0.00056 3.81806 R12 4.52112 -0.00001 0.00000 -0.00042 -0.00042 4.52070 R13 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R14 5.24797 0.00001 0.00000 -0.00044 -0.00044 5.24753 R15 4.52112 -0.00001 0.00000 -0.00042 -0.00042 4.52070 R16 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 4.64318 0.00001 0.00000 0.00013 0.00013 4.64331 R20 3.81856 -0.00002 0.00000 -0.00049 -0.00049 3.81806 R21 4.52103 -0.00001 0.00000 -0.00033 -0.00033 4.52070 R22 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R23 4.64319 0.00001 0.00000 0.00012 0.00012 4.64331 R24 4.52104 -0.00001 0.00000 -0.00034 -0.00034 4.52070 R25 5.24773 0.00001 0.00000 -0.00020 -0.00020 5.24753 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R28 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R29 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R30 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A2 2.06288 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A3 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A4 2.07483 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A5 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A11 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A12 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A13 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A14 2.06288 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A15 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A16 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A17 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -2.87126 0.00001 0.00000 0.00022 0.00022 -2.87103 D2 -0.31540 0.00000 0.00000 -0.00016 -0.00016 -0.31556 D3 0.62505 -0.00001 0.00000 -0.00002 -0.00002 0.62503 D4 -3.10228 -0.00003 0.00000 -0.00040 -0.00040 -3.10268 D5 0.31542 0.00000 0.00000 0.00015 0.00015 0.31556 D6 2.87134 -0.00001 0.00000 -0.00031 -0.00031 2.87103 D7 3.10229 0.00003 0.00000 0.00039 0.00039 3.10268 D8 -0.62497 0.00002 0.00000 -0.00006 -0.00006 -0.62503 D9 3.10229 0.00003 0.00000 0.00040 0.00040 3.10268 D10 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D11 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D12 2.87135 -0.00001 0.00000 -0.00031 -0.00031 2.87103 D13 0.62504 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D14 -3.10227 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D15 -2.87126 0.00001 0.00000 0.00023 0.00023 -2.87103 D16 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.521123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(2,10) 2.677 -DE/DX = 0.0 ! ! R5 R(2,11) 2.777 -DE/DX = 0.0 ! ! R6 R(2,13) 2.677 -DE/DX = 0.0 ! ! R7 R(2,15) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,12) 2.677 -DE/DX = 0.0 ! ! R11 R(3,13) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,15) 2.3925 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4571 -DE/DX = 0.0 ! ! R14 R(4,12) 2.7771 -DE/DX = 0.0 ! ! R15 R(4,13) 2.3925 -DE/DX = 0.0 ! ! R16 R(5,13) 2.4571 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,12) 2.677 -DE/DX = 0.0 ! ! R23 R(7,10) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,10) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,12) 2.777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3892 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1931 -DE/DX = 0.0 ! ! A2 A(1,2,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.4916 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 118.8791 -DE/DX = 0.0 ! ! A5 A(2,3,5) 119.0051 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0065 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8799 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8268 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0067 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8801 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.4918 -DE/DX = 0.0001 ! ! A14 A(10,12,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.193 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8794 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0052 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.511 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -18.0712 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 35.8126 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.7476 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 18.0722 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 164.5157 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.7483 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -35.8081 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.748 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.0718 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8076 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.5161 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.8122 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.7472 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.5112 -DE/DX = 0.0 ! ! 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 19:47:57 2011.