Entering Link 1 = C:\G03W\l1.exe PID= 488. 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 21-Mar-2011 ****************************************** %chk=H:\Comp Lab module3\chair_ts_guess(b).chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g scrf=check guess=read geom=con nectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,46=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,46=1/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,70=5,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 11//2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,46=1/3(-6); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- chair_ts_guess(b) ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.08884 -1.21106 0.17935 H -1.29054 -2.12962 -0.33923 H -1.11461 -1.28581 1.25066 C -1.10032 1.20151 0.17909 H -1.1272 1.27589 1.2504 H -1.3107 2.11806 -0.33958 C 1.07761 1.22821 -0.13061 H 0.86003 1.25003 -1.18238 H 1.40561 2.16526 0.27893 C 1.05471 -1.18124 -0.00399 H 0.83485 -1.30887 -1.04772 H 1.36567 -2.07636 0.5016 C -1.41448 -0.00638 -0.41317 H -1.9229 -0.00894 -1.35466 C 1.51269 0.04567 0.43577 H 2.22261 0.08094 1.23556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.1516 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2838 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6224 calculate D2E/DX2 analytically ! ! R6 R(1,13) 1.3814 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.5519 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.5082 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(4,7) 2.2 calculate D2E/DX2 analytically ! ! R12 R(4,8) 2.3872 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6867 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(5,7) 2.602 calculate D2E/DX2 analytically ! ! R16 R(6,7) 2.5572 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.074 calculate D2E/DX2 analytically ! ! R19 R(7,13) 2.7955 calculate D2E/DX2 analytically ! ! R20 R(7,15) 1.3815 calculate D2E/DX2 analytically ! ! R21 R(8,13) 2.7099 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R24 R(10,13) 2.7649 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.3815 calculate D2E/DX2 analytically ! ! R26 R(11,13) 2.6756 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6792 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.636 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 118.8672 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 114.6867 calculate D2E/DX2 analytically ! ! A5 A(5,4,13) 118.8423 calculate D2E/DX2 analytically ! ! A6 A(6,4,13) 119.6444 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 114.676 calculate D2E/DX2 analytically ! ! A8 A(8,7,15) 118.8531 calculate D2E/DX2 analytically ! ! A9 A(9,7,15) 119.6273 calculate D2E/DX2 analytically ! ! A10 A(11,10,12) 114.6835 calculate D2E/DX2 analytically ! ! A11 A(11,10,15) 118.8586 calculate D2E/DX2 analytically ! ! A12 A(12,10,15) 119.6267 calculate D2E/DX2 analytically ! ! A13 A(1,13,4) 121.6673 calculate D2E/DX2 analytically ! ! A14 A(1,13,14) 119.165 calculate D2E/DX2 analytically ! ! A15 A(4,13,14) 119.1677 calculate D2E/DX2 analytically ! ! A16 A(7,15,10) 121.6894 calculate D2E/DX2 analytically ! ! A17 A(7,15,16) 119.1558 calculate D2E/DX2 analytically ! ! A18 A(10,15,16) 119.1547 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,4) -175.999 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,14) 4.001 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,4) 34.4401 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,14) -145.5599 calculate D2E/DX2 analytically ! ! D5 D(5,4,13,1) -34.4571 calculate D2E/DX2 analytically ! ! D6 D(5,4,13,14) 145.5429 calculate D2E/DX2 analytically ! ! D7 D(6,4,13,1) 175.9983 calculate D2E/DX2 analytically ! ! D8 D(6,4,13,14) -4.0017 calculate D2E/DX2 analytically ! ! D9 D(8,7,15,10) -34.4909 calculate D2E/DX2 analytically ! ! D10 D(8,7,15,16) 145.5091 calculate D2E/DX2 analytically ! ! D11 D(9,7,15,10) 176.0024 calculate D2E/DX2 analytically ! ! D12 D(9,7,15,16) -3.9976 calculate D2E/DX2 analytically ! ! D13 D(11,10,15,7) 34.4371 calculate D2E/DX2 analytically ! ! D14 D(11,10,15,16) -145.5629 calculate D2E/DX2 analytically ! ! D15 D(12,10,15,7) -176.0286 calculate D2E/DX2 analytically ! ! D16 D(12,10,15,16) 3.9714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 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 6 0 -1.088839 -1.211060 0.179350 2 1 0 -1.290544 -2.129617 -0.339225 3 1 0 -1.114607 -1.285812 1.250658 4 6 0 -1.100324 1.201509 0.179086 5 1 0 -1.127201 1.275888 1.250399 6 1 0 -1.310699 2.118055 -0.339580 7 6 0 1.077606 1.228210 -0.130606 8 1 0 0.860026 1.250029 -1.182382 9 1 0 1.405606 2.165264 0.278927 10 6 0 1.054711 -1.181240 -0.003991 11 1 0 0.834855 -1.308868 -1.047722 12 1 0 1.365669 -2.076365 0.501601 13 6 0 -1.414481 -0.006384 -0.413171 14 1 0 -1.922901 -0.008940 -1.354661 15 6 0 1.512693 0.045669 0.435766 16 1 0 2.222612 0.080939 1.235560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073942 0.000000 3 H 1.074222 1.808505 0.000000 4 C 2.412596 3.376571 2.708364 0.000000 5 H 2.708049 3.761788 2.561731 1.074228 0.000000 6 H 3.376613 4.247720 3.762130 1.073931 1.808577 7 C 3.277132 4.114202 3.610262 2.200000 2.602042 8 H 3.421892 4.093638 4.031048 2.387242 3.141364 9 H 4.199016 5.108555 4.382426 2.686722 2.854795 10 C 2.151583 2.551866 2.508191 3.217948 3.517345 11 H 2.283827 2.385983 3.013881 3.398818 3.976428 12 H 2.622443 2.786628 2.708843 4.114559 4.244137 13 C 1.381437 2.128132 2.120186 1.381473 2.119957 14 H 2.119891 2.434801 3.011881 2.119953 3.011687 15 C 2.900532 3.631889 3.056075 2.868747 3.024253 16 H 3.708173 4.439456 3.606281 3.662474 3.556595 6 7 8 9 10 6 H 0.000000 7 C 2.557243 0.000000 8 H 2.485123 1.074267 0.000000 9 H 2.786233 1.073951 1.808518 0.000000 10 C 4.073468 2.412884 2.708796 3.376723 0.000000 11 H 4.104713 2.708652 2.562561 3.762359 1.074243 12 H 5.046156 3.376816 3.762495 4.247657 1.074042 13 C 2.128245 2.795454 2.709915 3.626009 2.764892 14 H 2.435013 3.468701 3.059308 4.298224 3.473438 15 C 3.587128 1.381478 2.120108 2.128085 1.381463 16 H 4.372093 2.119831 3.011620 2.434554 2.119805 11 12 13 14 15 11 H 0.000000 12 H 1.808651 0.000000 13 C 2.675562 3.584810 0.000000 14 H 3.064186 4.305188 1.070000 0.000000 15 C 2.120134 2.128140 3.048237 3.874521 0.000000 16 H 3.011778 2.434544 3.994294 4.889028 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159575 1.146171 0.225198 2 1 0 1.484137 2.028092 -0.294635 3 1 0 1.075580 1.258650 1.290208 4 6 0 0.990130 -1.259409 0.296570 5 1 0 0.896054 -1.295657 1.366057 6 1 0 1.185728 -2.207266 -0.168873 7 6 0 -1.137735 -1.142148 -0.249728 8 1 0 -0.810622 -1.218500 -1.270128 9 1 0 -1.577170 -2.037547 0.148429 10 6 0 -0.948021 1.262566 -0.191698 11 1 0 -0.608312 1.335312 -1.208214 12 1 0 -1.243536 2.195761 0.250325 13 6 0 1.455784 -0.099850 -0.292546 14 1 0 2.061203 -0.168558 -1.172118 15 6 0 -1.541294 0.088646 0.230653 16 1 0 -2.333698 0.133858 0.948255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6724793 3.5511112 2.2644533 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 227.0048636944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Comp Lab module3\chair_ts_guess(b).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. Restarting incremental Fock formation. SCF Done: E(RHF) = -231.595598527 A.U. after 21 cycles Convg = 0.5814D-08 -V/T = 2.0020 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 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. 47 vectors were produced by pass 4. 5 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.05D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 64.39 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 -- -11.17068 -11.16950 -11.16787 -11.16533 -11.15336 Alpha occ. eigenvalues -- -11.15207 -1.08804 -1.04046 -0.94034 -0.87866 Alpha occ. eigenvalues -- -0.76130 -0.73875 -0.65574 -0.63538 -0.59953 Alpha occ. eigenvalues -- -0.57666 -0.52675 -0.52422 -0.51151 -0.50793 Alpha occ. eigenvalues -- -0.45322 -0.30265 -0.29122 Alpha virt. eigenvalues -- 0.15041 0.16256 0.27390 0.28761 0.31505 Alpha virt. eigenvalues -- 0.32278 0.33881 0.35460 0.37799 0.38627 Alpha virt. eigenvalues -- 0.39223 0.39632 0.41103 0.53801 0.54675 Alpha virt. eigenvalues -- 0.56923 0.58697 0.86838 0.89609 0.90796 Alpha virt. eigenvalues -- 0.92867 0.99535 1.00215 1.05131 1.07299 Alpha virt. eigenvalues -- 1.07586 1.09296 1.11670 1.18109 1.19138 Alpha virt. eigenvalues -- 1.21250 1.28424 1.30223 1.33308 1.33697 Alpha virt. eigenvalues -- 1.35353 1.38569 1.39862 1.41373 1.43088 Alpha virt. eigenvalues -- 1.44346 1.50139 1.54134 1.62930 1.64992 Alpha virt. eigenvalues -- 1.80689 1.89042 1.90166 2.22328 2.32227 Alpha virt. eigenvalues -- 2.64102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323450 0.387943 0.396334 -0.109996 0.000508 0.003268 2 H 0.387943 0.480185 -0.023848 0.003188 -0.000031 -0.000060 3 H 0.396334 -0.023848 0.462351 0.000784 0.001748 -0.000042 4 C -0.109996 0.003188 0.000784 5.296751 0.397147 0.387328 5 H 0.000508 -0.000031 0.001748 0.397147 0.466562 -0.024497 6 H 0.003268 -0.000060 -0.000042 0.387328 -0.024497 0.480634 7 C -0.015696 0.000156 0.000261 0.096667 -0.008263 -0.008568 8 H 0.000396 -0.000004 -0.000024 -0.018848 0.000395 -0.000183 9 H 0.000118 -0.000001 0.000002 -0.003741 0.000038 -0.000031 10 C 0.104717 -0.009440 -0.011614 -0.018471 0.000269 0.000196 11 H -0.025214 -0.000493 0.000633 0.000517 -0.000027 -0.000007 12 H -0.005507 0.000022 -0.000137 0.000164 0.000003 -0.000001 13 C 0.422420 -0.047675 -0.052617 0.439363 -0.053817 -0.048060 14 H -0.039681 -0.002253 0.002274 -0.038572 0.002314 -0.002327 15 C -0.024416 0.000674 -0.003525 -0.026006 -0.003780 0.000650 16 H 0.000088 0.000000 -0.000004 0.000096 -0.000014 0.000001 7 8 9 10 11 12 1 C -0.015696 0.000396 0.000118 0.104717 -0.025214 -0.005507 2 H 0.000156 -0.000004 -0.000001 -0.009440 -0.000493 0.000022 3 H 0.000261 -0.000024 0.000002 -0.011614 0.000633 -0.000137 4 C 0.096667 -0.018848 -0.003741 -0.018471 0.000517 0.000164 5 H -0.008263 0.000395 0.000038 0.000269 -0.000027 0.000003 6 H -0.008568 -0.000183 -0.000031 0.000196 -0.000007 -0.000001 7 C 5.294623 0.401453 0.389383 -0.103234 0.001772 0.003056 8 H 0.401453 0.473743 -0.024983 0.001475 0.001652 -0.000046 9 H 0.389383 -0.024983 0.477972 0.003097 -0.000052 -0.000053 10 C -0.103234 0.001475 0.003097 5.315776 0.402522 0.389930 11 H 0.001772 0.001652 -0.000052 0.402522 0.474645 -0.024338 12 H 0.003056 -0.000046 -0.000053 0.389930 -0.024338 0.478073 13 C -0.037023 -0.009479 0.000754 -0.043372 -0.010917 0.000935 14 H 0.000054 -0.000012 0.000004 0.000141 -0.000003 0.000002 15 C 0.432159 -0.055340 -0.047032 0.421851 -0.054703 -0.046719 16 H -0.038919 0.002255 -0.002412 -0.039395 0.002227 -0.002332 13 14 15 16 1 C 0.422420 -0.039681 -0.024416 0.000088 2 H -0.047675 -0.002253 0.000674 0.000000 3 H -0.052617 0.002274 -0.003525 -0.000004 4 C 0.439363 -0.038572 -0.026006 0.000096 5 H -0.053817 0.002314 -0.003780 -0.000014 6 H -0.048060 -0.002327 0.000650 0.000001 7 C -0.037023 0.000054 0.432159 -0.038919 8 H -0.009479 -0.000012 -0.055340 0.002255 9 H 0.000754 0.000004 -0.047032 -0.002412 10 C -0.043372 0.000141 0.421851 -0.039395 11 H -0.010917 -0.000003 -0.054703 0.002227 12 H 0.000935 0.000002 -0.046719 -0.002332 13 C 5.325154 0.404481 -0.020456 -0.000152 14 H 0.404481 0.452368 -0.000116 0.000000 15 C -0.020456 -0.000116 5.293770 0.404752 16 H -0.000152 0.000000 0.404752 0.451834 Mulliken atomic charges: 1 1 C -0.418732 2 H 0.211639 3 H 0.227424 4 C -0.406371 5 H 0.221447 6 H 0.211699 7 C -0.407882 8 H 0.227549 9 H 0.206937 10 C -0.414447 11 H 0.231786 12 H 0.206948 13 C -0.269539 14 H 0.221329 15 C -0.271764 16 H 0.221977 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020331 2 H 0.000000 3 H 0.000000 4 C 0.026775 5 H 0.000000 6 H 0.000000 7 C 0.026605 8 H 0.000000 9 H 0.000000 10 C 0.024287 11 H 0.000000 12 H 0.000000 13 C -0.048211 14 H 0.000000 15 C -0.049787 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074321 2 H -0.005572 3 H -0.002579 4 C 0.067101 5 H -0.005155 6 H -0.000982 7 C 0.066497 8 H -0.008290 9 H -0.002587 10 C 0.051963 11 H -0.002592 12 H -0.004967 13 C -0.156033 14 H 0.031920 15 C -0.136004 16 H 0.032959 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066171 2 H 0.000000 3 H 0.000000 4 C 0.060964 5 H 0.000000 6 H 0.000000 7 C 0.055620 8 H 0.000000 9 H 0.000000 10 C 0.044404 11 H 0.000000 12 H 0.000000 13 C -0.124114 14 H 0.000000 15 C -0.103045 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 603.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1456 Y= -0.0097 Z= -0.0753 Tot= 0.1642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1553 YY= -36.0572 ZZ= -37.7812 XY= 0.5166 XZ= -2.3044 YZ= 0.2327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8241 YY= 2.2740 ZZ= 0.5500 XY= 0.5166 XZ= -2.3044 YZ= 0.2327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0610 YYY= -0.1952 ZZZ= 0.0756 XYY= 0.1671 XXY= -0.1361 XXZ= 1.4016 XZZ= 2.1390 YZZ= -0.0544 YYZ= -0.1153 XYZ= -0.3744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.8167 YYYY= -310.1125 ZZZZ= -82.8199 XXXY= 3.0939 XXXZ= -22.0323 YYYX= 1.7027 YYYZ= 1.1181 ZZZX= -0.5961 ZZZY= 0.2231 XXYY= -120.1903 XXZZ= -81.3907 YYZZ= -67.7433 XXYZ= 1.0077 YYXZ= -4.3895 ZZXY= 0.1681 N-N= 2.270048636944D+02 E-N=-9.923213807084D+02 KE= 2.311427973824D+02 Exact polarizability: 72.612 0.992 74.227 -3.920 0.463 46.340 Approx polarizability: 67.781 1.313 73.496 -6.756 0.569 41.724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011144592 -0.000578347 0.010772567 2 1 -0.002920162 -0.000407440 0.000674619 3 1 0.006455755 -0.000691273 0.000099539 4 6 0.005002418 0.001004617 0.001224116 5 1 0.011147467 0.000701501 -0.000171939 6 1 -0.004430841 0.000222376 0.000814975 7 6 -0.008174697 0.000033666 -0.009785694 8 1 -0.000644797 0.002301653 0.002541282 9 1 0.000349582 0.000929872 -0.000118351 10 6 -0.012720295 -0.009800384 -0.016696271 11 1 0.006056765 -0.002286403 0.001402723 12 1 0.001268408 -0.000878889 -0.000745563 13 6 -0.016730339 0.005235633 0.012324514 14 1 0.015153752 0.000172819 -0.013292916 15 6 0.001358861 0.003066157 -0.005444718 16 1 -0.012316469 0.000974443 0.016401115 ------------------------------------------------------------------- Cartesian Forces: Max 0.016730339 RMS 0.007291361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012356959 RMS 0.005835844 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.05012 0.00489 0.00954 0.01389 0.02035 Eigenvalues --- 0.02155 0.02387 0.02496 0.02907 0.02988 Eigenvalues --- 0.03125 0.03475 0.03607 0.03929 0.04399 Eigenvalues --- 0.08478 0.11210 0.12100 0.12424 0.12583 Eigenvalues --- 0.12704 0.13358 0.13760 0.13937 0.15523 Eigenvalues --- 0.17702 0.20124 0.22690 0.35423 0.36487 Eigenvalues --- 0.37161 0.37618 0.37941 0.39305 0.39739 Eigenvalues --- 0.40180 0.40426 0.40602 0.42136 0.49851 Eigenvalues --- 0.52698 0.564421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01956 -0.00735 0.38836 0.02895 0.24883 R6 R7 R8 R9 R10 1 -0.13367 0.24957 0.03802 0.00977 0.01526 R11 R12 R13 R14 R15 1 -0.36597 -0.04480 -0.24988 0.13273 -0.06487 R16 R17 R18 R19 R20 1 -0.21434 0.00655 0.01823 -0.12559 0.12770 R21 R22 R23 R24 R25 1 0.09083 -0.00485 -0.01855 0.14589 -0.13104 R26 R27 R28 A1 A2 1 -0.10549 0.00018 -0.00010 0.02085 0.07012 A3 A4 A5 A6 A7 1 0.05311 -0.02084 -0.05174 -0.06608 -0.00772 A8 A9 A10 A11 A12 1 -0.05439 -0.06089 0.00446 0.05661 0.06940 A13 A14 A15 A16 A17 1 0.00518 0.01338 -0.01857 -0.00554 -0.01318 A18 D1 D2 D3 D4 1 0.01872 0.14023 0.14255 -0.16255 -0.16023 D5 D6 D7 D8 D9 1 -0.14865 -0.15097 0.14274 0.14041 -0.14240 D10 D11 D12 D13 D14 1 -0.13678 0.11251 0.11814 -0.14170 -0.14732 D15 D16 1 0.12785 0.12223 RFO step: Lambda0=4.705389274D-04 Lambda=-2.59259739D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04866835 RMS(Int)= 0.00154731 Iteration 2 RMS(Cart)= 0.00166985 RMS(Int)= 0.00018247 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00018247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00526 0.00000 0.00244 0.00244 2.03190 R2 2.02999 -0.00041 0.00000 -0.00001 -0.00008 2.02991 R3 4.06590 -0.00897 0.00000 -0.03460 -0.03444 4.03146 R4 4.31581 0.01055 0.00000 0.07620 0.07592 4.39173 R5 4.95570 -0.00596 0.00000 -0.05041 -0.05064 4.90506 R6 2.61054 0.00531 0.00000 0.00005 -0.00005 2.61048 R7 4.82233 -0.00846 0.00000 -0.02824 -0.02824 4.79409 R8 4.73979 0.00077 0.00000 -0.02575 -0.02562 4.71418 R9 2.03000 0.00239 0.00000 0.00179 0.00173 2.03172 R10 2.02944 0.00138 0.00000 0.00212 0.00212 2.03155 R11 4.15740 -0.00554 0.00000 -0.07158 -0.07150 4.08589 R12 4.51123 0.00346 0.00000 0.02389 0.02366 4.53490 R13 5.07717 -0.00618 0.00000 -0.09213 -0.09230 4.98487 R14 2.61061 0.00103 0.00000 0.00419 0.00410 2.61471 R15 4.91715 -0.00506 0.00000 -0.07418 -0.07407 4.84308 R16 4.83249 -0.00137 0.00000 -0.03149 -0.03147 4.80102 R17 2.03007 -0.00463 0.00000 -0.00325 -0.00318 2.02689 R18 2.02947 0.00466 0.00000 0.00408 0.00419 2.03366 R19 5.28264 -0.00880 0.00000 -0.05887 -0.05886 5.22378 R20 2.61062 0.00440 0.00000 0.00525 0.00524 2.61586 R21 5.12100 0.00821 0.00000 0.04619 0.04635 5.16735 R22 2.03003 -0.00722 0.00000 -0.00547 -0.00539 2.02464 R23 2.02965 0.00435 0.00000 0.00295 0.00309 2.03273 R24 5.22489 -0.00610 0.00000 -0.03858 -0.03854 5.18634 R25 2.61059 0.00833 0.00000 0.00074 0.00074 2.61133 R26 5.05608 0.00987 0.00000 0.03986 0.04004 5.09612 R27 2.02201 0.00450 0.00000 0.00400 0.00400 2.02601 R28 2.02201 0.00412 0.00000 0.00376 0.00376 2.02577 A1 2.00153 -0.00049 0.00000 -0.00178 -0.00179 1.99974 A2 2.08804 -0.00559 0.00000 -0.00471 -0.00471 2.08333 A3 2.07462 0.00497 0.00000 0.00663 0.00670 2.08132 A4 2.00166 -0.00068 0.00000 -0.00397 -0.00401 1.99765 A5 2.07419 0.00445 0.00000 0.00429 0.00431 2.07850 A6 2.08819 -0.00309 0.00000 -0.00719 -0.00722 2.08097 A7 2.00147 0.00114 0.00000 -0.00120 -0.00114 2.00034 A8 2.07438 0.00412 0.00000 0.00508 0.00496 2.07934 A9 2.08789 -0.00270 0.00000 -0.00687 -0.00692 2.08097 A10 2.00160 0.00129 0.00000 0.00169 0.00176 2.00336 A11 2.07447 0.00470 0.00000 0.00682 0.00666 2.08113 A12 2.08788 -0.00328 0.00000 -0.00234 -0.00245 2.08543 A13 2.12349 0.00007 0.00000 0.00114 0.00053 2.12402 A14 2.07982 0.00007 0.00000 -0.00061 -0.00119 2.07863 A15 2.07987 -0.00014 0.00000 -0.00053 -0.00111 2.07876 A16 2.12388 0.00539 0.00000 0.00277 0.00242 2.12630 A17 2.07966 -0.00269 0.00000 -0.00198 -0.00233 2.07733 A18 2.07964 -0.00270 0.00000 -0.00078 -0.00113 2.07851 D1 -3.07176 -0.00598 0.00000 -0.01463 -0.01468 -3.08644 D2 0.06983 -0.01082 0.00000 -0.07940 -0.07934 -0.00951 D3 0.60109 -0.00358 0.00000 -0.01442 -0.01458 0.58652 D4 -2.54050 -0.00842 0.00000 -0.07919 -0.07924 -2.61974 D5 -0.60139 0.00349 0.00000 -0.00073 -0.00059 -0.60198 D6 2.54020 0.00833 0.00000 0.06404 0.06408 2.60428 D7 3.07175 0.00228 0.00000 0.01455 0.01458 3.08633 D8 -0.06984 0.00712 0.00000 0.07932 0.07925 0.00941 D9 -0.60198 0.00885 0.00000 0.01874 0.01874 -0.58324 D10 2.53961 0.01119 0.00000 0.06846 0.06835 2.60797 D11 3.07182 0.00324 0.00000 0.02520 0.02538 3.09720 D12 -0.06977 0.00558 0.00000 0.07492 0.07499 0.00522 D13 0.60104 -0.01001 0.00000 -0.03573 -0.03569 0.56535 D14 -2.54055 -0.01236 0.00000 -0.08545 -0.08534 -2.62589 D15 -3.07228 -0.00404 0.00000 -0.02250 -0.02270 -3.09498 D16 0.06931 -0.00639 0.00000 -0.07222 -0.07235 -0.00303 Item Value Threshold Converged? Maximum Force 0.012357 0.000450 NO RMS Force 0.005836 0.000300 NO Maximum Displacement 0.232234 0.001800 NO RMS Displacement 0.049112 0.001200 NO Predicted change in Energy=-9.878806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069262 -1.206331 0.205561 2 1 0 -1.293953 -2.129000 -0.298743 3 1 0 -1.063198 -1.273140 1.277644 4 6 0 -1.079612 1.208344 0.180981 5 1 0 -1.089047 1.298921 1.252259 6 1 0 -1.313420 2.116571 -0.344560 7 6 0 1.057638 1.225966 -0.145814 8 1 0 0.880139 1.260118 -1.203056 9 1 0 1.379092 2.158272 0.285008 10 6 0 1.049022 -1.189278 -0.047007 11 1 0 0.854719 -1.304634 -1.094298 12 1 0 1.359112 -2.088238 0.455781 13 6 0 -1.403634 -0.007666 -0.394175 14 1 0 -1.874065 -0.020038 -1.357490 15 6 0 1.470931 0.037024 0.430174 16 1 0 2.099719 0.070389 1.297742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075233 0.000000 3 H 1.074180 1.808519 0.000000 4 C 2.414822 3.378453 2.713061 0.000000 5 H 2.715191 3.768055 2.572316 1.075142 0.000000 6 H 3.376970 4.245863 3.766204 1.075052 1.807962 7 C 3.250114 4.099899 3.573473 2.162161 2.562848 8 H 3.444959 4.126813 4.043245 2.399763 3.147662 9 H 4.161887 5.085925 4.327203 2.637879 2.786713 10 C 2.133356 2.536923 2.494635 3.214288 3.528536 11 H 2.324005 2.435011 3.050493 3.418044 4.007874 12 H 2.595644 2.758572 2.684665 4.109785 4.254493 13 C 1.381408 2.126311 2.124218 1.383645 2.125296 14 H 2.120879 2.430061 3.028481 2.122963 3.027656 15 C 2.837070 3.587139 2.975995 2.817686 2.970135 16 H 3.586825 4.347768 3.436497 3.556717 3.417541 6 7 8 9 10 6 H 0.000000 7 C 2.540589 0.000000 8 H 2.506438 1.072583 0.000000 9 H 2.765450 1.076166 1.808306 0.000000 10 C 4.074102 2.417280 2.713763 3.380129 0.000000 11 H 4.119172 2.710117 2.567182 3.764195 1.071391 12 H 5.046126 3.381827 3.767312 4.249989 1.075677 13 C 2.126730 2.764307 2.734444 3.591119 2.744495 14 H 2.430113 3.408162 3.041101 4.245688 3.410121 15 C 3.560525 1.384253 2.124249 2.128192 1.381856 16 H 4.305059 2.122532 3.026024 2.429853 2.121103 11 12 13 14 15 11 H 0.000000 12 H 1.808644 0.000000 13 C 2.696749 3.561456 0.000000 14 H 3.027494 4.244860 1.072116 0.000000 15 C 2.122210 2.128355 2.990765 3.793152 0.000000 16 H 3.026973 2.432502 3.891292 4.780104 1.071989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120451 1.159388 0.241154 2 1 0 1.447322 2.050855 -0.263395 3 1 0 1.014978 1.261458 1.305259 4 6 0 0.989227 -1.251503 0.282977 5 1 0 0.889855 -1.307387 1.352058 6 1 0 1.218112 -2.188221 -0.192320 7 6 0 -1.103761 -1.158663 -0.251553 8 1 0 -0.827446 -1.237376 -1.284939 9 1 0 -1.520255 -2.056666 0.170653 10 6 0 -0.960821 1.254149 -0.217689 11 1 0 -0.659862 1.323996 -1.243565 12 1 0 -1.263853 2.185198 0.227733 13 6 0 1.439103 -0.075271 -0.290227 14 1 0 2.000172 -0.121087 -1.202661 15 6 0 -1.499114 0.069989 0.248714 16 1 0 -2.209531 0.100700 1.050915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6325891 3.6601169 2.3113998 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 227.9414817088 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) = -231.605438268 A.U. after 12 cycles Convg = 0.6532D-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 6 0.008309516 -0.001201557 0.005989654 2 1 -0.002112035 0.000105693 0.001105310 3 1 0.005338101 -0.000183163 -0.000356947 4 6 0.005880633 0.001495065 0.000029055 5 1 0.008885853 0.000141757 -0.001096181 6 1 -0.003039832 -0.000031530 0.001096611 7 6 -0.008309905 0.000196537 -0.003309589 8 1 -0.000650530 0.001493758 0.000662686 9 1 -0.000578923 -0.000256844 -0.000752475 10 6 -0.010148102 -0.005581507 -0.007881198 11 1 0.004063374 -0.001789522 -0.000755005 12 1 0.000511572 0.000094042 -0.001130900 13 6 -0.014736988 0.003183987 0.009802478 14 1 0.012655443 0.000062631 -0.009139084 15 6 0.005233359 0.001778120 -0.005458073 16 1 -0.011301534 0.000492532 0.011193659 ------------------------------------------------------------------- Cartesian Forces: Max 0.014736988 RMS 0.005498197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008888971 RMS 0.004058543 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.05017 0.00527 0.00959 0.01389 0.02034 Eigenvalues --- 0.02152 0.02344 0.02502 0.02903 0.02988 Eigenvalues --- 0.03126 0.03482 0.03606 0.03928 0.04519 Eigenvalues --- 0.08483 0.11214 0.12095 0.12413 0.12581 Eigenvalues --- 0.12703 0.13372 0.13760 0.13935 0.15502 Eigenvalues --- 0.17695 0.20127 0.22696 0.35421 0.36486 Eigenvalues --- 0.37148 0.37614 0.37940 0.39312 0.39719 Eigenvalues --- 0.40192 0.40426 0.40608 0.42131 0.49847 Eigenvalues --- 0.52695 0.564431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01989 -0.00675 0.38737 0.03002 0.24901 R6 R7 R8 R9 R10 1 -0.13344 0.25015 0.03658 0.00884 0.01527 R11 R12 R13 R14 R15 1 -0.36548 -0.04701 -0.25059 0.13265 -0.06396 R16 R17 R18 R19 R20 1 -0.21443 0.00735 0.01841 -0.12541 0.12772 R21 R22 R23 R24 R25 1 0.09178 -0.00502 -0.01896 0.14577 -0.13112 R26 R27 R28 A1 A2 1 -0.10440 0.00021 -0.00006 0.02074 0.07038 A3 A4 A5 A6 A7 1 0.05253 -0.02237 -0.05226 -0.06735 -0.00805 A8 A9 A10 A11 A12 1 -0.05586 -0.06140 0.00303 0.05593 0.06864 A13 A14 A15 A16 A17 1 0.00489 0.01360 -0.01841 -0.00604 -0.01303 A18 D1 D2 D3 D4 1 0.01876 0.14119 0.14192 -0.16132 -0.16058 D5 D6 D7 D8 D9 1 -0.14669 -0.14857 0.14270 0.14081 -0.14325 D10 D11 D12 D13 D14 1 -0.13664 0.11264 0.11926 -0.14220 -0.14970 D15 D16 1 0.12924 0.12174 RFO step: Lambda0=1.400288339D-04 Lambda=-1.72793151D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.04520832 RMS(Int)= 0.00136725 Iteration 2 RMS(Cart)= 0.00139737 RMS(Int)= 0.00021253 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00021253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 0.00294 0.00000 0.00126 0.00128 2.03318 R2 2.02991 -0.00020 0.00000 0.00001 -0.00005 2.02986 R3 4.03146 -0.00604 0.00000 -0.04522 -0.04513 3.98633 R4 4.39173 0.00754 0.00000 0.06353 0.06335 4.45509 R5 4.90506 -0.00500 0.00000 -0.06168 -0.06185 4.84320 R6 2.61048 0.00319 0.00000 0.00148 0.00139 2.61187 R7 4.79409 -0.00558 0.00000 -0.03281 -0.03283 4.76126 R8 4.71418 -0.00022 0.00000 -0.03766 -0.03755 4.67663 R9 2.03172 0.00140 0.00000 0.00044 0.00041 2.03214 R10 2.03155 0.00079 0.00000 0.00128 0.00129 2.03284 R11 4.08589 -0.00437 0.00000 -0.07011 -0.07006 4.01583 R12 4.53490 0.00240 0.00000 0.01481 0.01470 4.54960 R13 4.98487 -0.00550 0.00000 -0.09344 -0.09357 4.89130 R14 2.61471 0.00063 0.00000 0.00224 0.00217 2.61688 R15 4.84308 -0.00462 0.00000 -0.08420 -0.08415 4.75893 R16 4.80102 -0.00128 0.00000 -0.03349 -0.03351 4.76751 R17 2.02689 -0.00248 0.00000 -0.00081 -0.00077 2.02611 R18 2.03366 0.00264 0.00000 0.00158 0.00166 2.03532 R19 5.22378 -0.00598 0.00000 -0.05148 -0.05141 5.17237 R20 2.61586 0.00251 0.00000 0.00237 0.00235 2.61821 R21 5.16735 0.00561 0.00000 0.03936 0.03944 5.20679 R22 2.02464 -0.00386 0.00000 -0.00160 -0.00153 2.02310 R23 2.03273 0.00254 0.00000 0.00133 0.00144 2.03417 R24 5.18634 -0.00430 0.00000 -0.03935 -0.03925 5.14710 R25 2.61133 0.00489 0.00000 0.00146 0.00145 2.61278 R26 5.09612 0.00672 0.00000 0.04138 0.04146 5.13758 R27 2.02601 0.00266 0.00000 0.00257 0.00257 2.02857 R28 2.02577 0.00245 0.00000 0.00239 0.00239 2.02816 A1 1.99974 -0.00037 0.00000 -0.00223 -0.00224 1.99750 A2 2.08333 -0.00326 0.00000 -0.00311 -0.00313 2.08020 A3 2.08132 0.00295 0.00000 0.00244 0.00249 2.08381 A4 1.99765 -0.00047 0.00000 -0.00307 -0.00309 1.99457 A5 2.07850 0.00268 0.00000 0.00195 0.00196 2.08047 A6 2.08097 -0.00179 0.00000 -0.00367 -0.00369 2.07728 A7 2.00034 0.00061 0.00000 -0.00272 -0.00269 1.99764 A8 2.07934 0.00251 0.00000 0.00182 0.00176 2.08110 A9 2.08097 -0.00166 0.00000 -0.00262 -0.00267 2.07830 A10 2.00336 0.00075 0.00000 -0.00160 -0.00155 2.00181 A11 2.08113 0.00277 0.00000 0.00202 0.00194 2.08308 A12 2.08543 -0.00211 0.00000 -0.00141 -0.00148 2.08395 A13 2.12402 -0.00006 0.00000 -0.00043 -0.00109 2.12293 A14 2.07863 -0.00003 0.00000 -0.00197 -0.00272 2.07591 A15 2.07876 -0.00015 0.00000 -0.00152 -0.00226 2.07650 A16 2.12630 0.00300 0.00000 -0.00172 -0.00226 2.12404 A17 2.07733 -0.00153 0.00000 -0.00051 -0.00107 2.07625 A18 2.07851 -0.00158 0.00000 -0.00041 -0.00097 2.07753 D1 -3.08644 -0.00373 0.00000 -0.01042 -0.01050 -3.09694 D2 -0.00951 -0.00816 0.00000 -0.08158 -0.08153 -0.09105 D3 0.58652 -0.00221 0.00000 -0.00377 -0.00392 0.58259 D4 -2.61974 -0.00664 0.00000 -0.07494 -0.07496 -2.69470 D5 -0.60198 0.00215 0.00000 -0.00084 -0.00075 -0.60273 D6 2.60428 0.00657 0.00000 0.07034 0.07033 2.67461 D7 3.08633 0.00145 0.00000 0.00962 0.00969 3.09602 D8 0.00941 0.00587 0.00000 0.08081 0.08076 0.09017 D9 -0.58324 0.00540 0.00000 0.00739 0.00741 -0.57583 D10 2.60797 0.00818 0.00000 0.07002 0.06995 2.67792 D11 3.09720 0.00227 0.00000 0.01533 0.01546 3.11266 D12 0.00522 0.00505 0.00000 0.07796 0.07801 0.08323 D13 0.56535 -0.00611 0.00000 -0.01427 -0.01423 0.55112 D14 -2.62589 -0.00889 0.00000 -0.07695 -0.07683 -2.70272 D15 -3.09498 -0.00288 0.00000 -0.01682 -0.01698 -3.11196 D16 -0.00303 -0.00567 0.00000 -0.07949 -0.07958 -0.08261 Item Value Threshold Converged? Maximum Force 0.008889 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.227523 0.001800 NO RMS Displacement 0.045603 0.001200 NO Predicted change in Energy=-6.948321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048098 -1.202354 0.226657 2 1 0 -1.293797 -2.128537 -0.262627 3 1 0 -1.014314 -1.261203 1.298665 4 6 0 -1.058746 1.212946 0.182174 5 1 0 -1.044822 1.314248 1.252663 6 1 0 -1.313500 2.115786 -0.344304 7 6 0 1.038787 1.222959 -0.158777 8 1 0 0.897129 1.264710 -1.220730 9 1 0 1.350709 2.152788 0.286361 10 6 0 1.038729 -1.193316 -0.081504 11 1 0 0.874593 -1.297516 -1.134282 12 1 0 1.346284 -2.096294 0.417249 13 6 0 -1.395954 -0.008432 -0.376560 14 1 0 -1.827731 -0.029318 -1.359149 15 6 0 1.435592 0.030589 0.424657 16 1 0 1.979319 0.060223 1.349513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 H 1.074154 1.807765 0.000000 4 C 2.415733 3.379142 2.714763 0.000000 5 H 2.717716 3.769729 2.576042 1.075361 0.000000 6 H 3.377349 4.245155 3.767348 1.075732 1.806918 7 C 3.222699 4.084637 3.537008 2.125086 2.518317 8 H 3.459081 4.151173 4.047370 2.407544 3.145044 9 H 4.124901 5.062069 4.274743 2.588364 2.715779 10 C 2.109476 2.519548 2.474765 3.202971 3.522650 11 H 2.357531 2.480381 3.080344 3.431221 4.025292 12 H 2.562913 2.726408 2.654562 4.097621 4.248188 13 C 1.382144 2.125620 2.126373 1.384795 2.127709 14 H 2.120995 2.427790 3.040257 2.123732 3.039684 15 C 2.779940 3.547358 2.904248 2.771008 2.913044 16 H 3.467010 4.254757 3.272704 3.452722 3.275269 6 7 8 9 10 6 H 0.000000 7 C 2.522859 0.000000 8 H 2.525735 1.072173 0.000000 9 H 2.738086 1.077044 1.807136 0.000000 10 C 4.068440 2.417510 2.712891 3.380690 0.000000 11 H 4.130672 2.707649 2.563783 3.761583 1.070579 12 H 5.039448 3.382869 3.765775 4.251100 1.076436 13 C 2.126063 2.737101 2.755312 3.557316 2.723727 14 H 2.428131 3.350525 3.019690 4.191869 3.347216 15 C 3.535089 1.385495 2.126099 2.128393 1.382622 16 H 4.235211 2.124027 3.037774 2.429870 2.122235 11 12 13 14 15 11 H 0.000000 12 H 1.807702 0.000000 13 C 2.718688 3.536831 0.000000 14 H 2.993567 4.183581 1.073475 0.000000 15 C 2.123411 2.128770 2.942979 3.719520 0.000000 16 H 3.038604 2.433191 3.791637 4.673168 1.073254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081497 1.171892 0.252000 2 1 0 1.409996 2.071883 -0.237578 3 1 0 0.957988 1.263796 1.315064 4 6 0 0.987108 -1.241923 0.270812 5 1 0 0.876279 -1.310846 1.338224 6 1 0 1.245419 -2.169977 -0.207927 7 6 0 -1.071476 -1.172550 -0.252072 8 1 0 -0.840703 -1.251682 -1.296121 9 1 0 -1.462237 -2.074662 0.187840 10 6 0 -0.969219 1.242752 -0.237320 11 1 0 -0.710290 1.308687 -1.274020 12 1 0 -1.277681 2.172375 0.209185 13 6 0 1.425977 -0.053090 -0.287514 14 1 0 1.941462 -0.079696 -1.228746 15 6 0 -1.463034 0.052385 0.263497 16 1 0 -2.085348 0.073323 1.137661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080037 3.7679552 2.3586795 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 228.9815187711 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) = -231.612310900 A.U. after 12 cycles Convg = 0.5490D-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 6 0.005982024 -0.001476051 0.002774203 2 1 -0.001356740 0.000301343 0.001147537 3 1 0.004018316 0.000031727 -0.000551696 4 6 0.005487197 0.001637436 -0.000574932 5 1 0.006501407 -0.000138951 -0.001379928 6 1 -0.001870118 -0.000147481 0.001087080 7 6 -0.007483315 0.000462511 0.000239018 8 1 -0.000662132 0.000869655 -0.000192666 9 1 -0.000863341 -0.000732664 -0.000880182 10 6 -0.007907969 -0.003086348 -0.002359995 11 1 0.002505409 -0.001272578 -0.001589558 12 1 0.000007683 0.000548022 -0.001062534 13 6 -0.012238349 0.001773314 0.006826773 14 1 0.009532842 0.000039761 -0.005858227 15 6 0.007462937 0.000978803 -0.004615594 16 1 -0.009115851 0.000211503 0.006990700 ------------------------------------------------------------------- Cartesian Forces: Max 0.012238349 RMS 0.004161105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005904329 RMS 0.002629452 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05024 0.00598 0.00962 0.01387 0.02034 Eigenvalues --- 0.02136 0.02256 0.02509 0.02897 0.02990 Eigenvalues --- 0.03127 0.03483 0.03607 0.03929 0.04742 Eigenvalues --- 0.08491 0.11216 0.12083 0.12385 0.12578 Eigenvalues --- 0.12701 0.13394 0.13745 0.13928 0.15431 Eigenvalues --- 0.17678 0.20131 0.22710 0.35415 0.36481 Eigenvalues --- 0.37116 0.37604 0.37937 0.39320 0.39664 Eigenvalues --- 0.40206 0.40426 0.40616 0.42116 0.49838 Eigenvalues --- 0.52685 0.564511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02015 -0.00600 0.38600 0.03169 0.24844 R6 R7 R8 R9 R10 1 -0.13310 0.25016 0.03426 0.00780 0.01528 R11 R12 R13 R14 R15 1 -0.36587 -0.04904 -0.25224 0.13253 -0.06363 R16 R17 R18 R19 R20 1 -0.21493 0.00812 0.01858 -0.12578 0.12767 R21 R22 R23 R24 R25 1 0.09311 -0.00522 -0.01936 0.14575 -0.13109 R26 R27 R28 A1 A2 1 -0.10368 0.00025 -0.00002 0.02133 0.07123 A3 A4 A5 A6 A7 1 0.05237 -0.02345 -0.05231 -0.06820 -0.00842 A8 A9 A10 A11 A12 1 -0.05744 -0.06192 0.00292 0.05666 0.06901 A13 A14 A15 A16 A17 1 0.00465 0.01371 -0.01840 -0.00659 -0.01300 A18 D1 D2 D3 D4 1 0.01868 0.14174 0.14010 -0.15961 -0.16126 D5 D6 D7 D8 D9 1 -0.14478 -0.14556 0.14281 0.14203 -0.14403 D10 D11 D12 D13 D14 1 -0.13568 0.11274 0.12109 -0.14188 -0.15222 D15 D16 1 0.13026 0.11992 RFO step: Lambda0=2.891385462D-05 Lambda=-1.00127427D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.03939518 RMS(Int)= 0.00118752 Iteration 2 RMS(Cart)= 0.00110856 RMS(Int)= 0.00029106 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00029106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00141 0.00000 0.00043 0.00046 2.03363 R2 2.02986 -0.00003 0.00000 0.00007 0.00002 2.02988 R3 3.98633 -0.00374 0.00000 -0.05169 -0.05160 3.93474 R4 4.45509 0.00464 0.00000 0.04452 0.04443 4.49951 R5 4.84320 -0.00373 0.00000 -0.06804 -0.06824 4.77497 R6 2.61187 0.00201 0.00000 0.00306 0.00297 2.61484 R7 4.76126 -0.00334 0.00000 -0.03537 -0.03542 4.72583 R8 4.67663 -0.00075 0.00000 -0.04961 -0.04952 4.62711 R9 2.03214 0.00073 0.00000 -0.00051 -0.00052 2.03162 R10 2.03284 0.00040 0.00000 0.00059 0.00062 2.03345 R11 4.01583 -0.00310 0.00000 -0.06816 -0.06810 3.94774 R12 4.54960 0.00135 0.00000 0.00190 0.00189 4.55149 R13 4.89130 -0.00421 0.00000 -0.09115 -0.09130 4.80000 R14 2.61688 0.00062 0.00000 0.00166 0.00159 2.61848 R15 4.75893 -0.00369 0.00000 -0.09100 -0.09099 4.66794 R16 4.76751 -0.00111 0.00000 -0.03675 -0.03680 4.73072 R17 2.02611 -0.00104 0.00000 0.00097 0.00098 2.02709 R18 2.03532 0.00128 0.00000 -0.00015 -0.00006 2.03526 R19 5.17237 -0.00344 0.00000 -0.04163 -0.04149 5.13088 R20 2.61821 0.00145 0.00000 0.00106 0.00104 2.61924 R21 5.20679 0.00341 0.00000 0.02958 0.02956 5.23634 R22 2.02310 -0.00158 0.00000 0.00145 0.00150 2.02460 R23 2.03417 0.00127 0.00000 0.00019 0.00031 2.03448 R24 5.14710 -0.00254 0.00000 -0.03261 -0.03241 5.11468 R25 2.61278 0.00279 0.00000 0.00264 0.00263 2.61541 R26 5.13758 0.00422 0.00000 0.04714 0.04711 5.18469 R27 2.02857 0.00153 0.00000 0.00177 0.00177 2.03035 R28 2.02816 0.00141 0.00000 0.00176 0.00176 2.02992 A1 1.99750 -0.00030 0.00000 -0.00281 -0.00283 1.99467 A2 2.08020 -0.00167 0.00000 -0.00193 -0.00198 2.07822 A3 2.08381 0.00160 0.00000 -0.00054 -0.00051 2.08330 A4 1.99457 -0.00032 0.00000 -0.00235 -0.00236 1.99221 A5 2.08047 0.00149 0.00000 -0.00004 -0.00004 2.08043 A6 2.07728 -0.00092 0.00000 -0.00088 -0.00091 2.07636 A7 1.99764 0.00027 0.00000 -0.00356 -0.00357 1.99407 A8 2.08110 0.00141 0.00000 -0.00006 -0.00006 2.08103 A9 2.07830 -0.00096 0.00000 -0.00058 -0.00066 2.07763 A10 2.00181 0.00036 0.00000 -0.00429 -0.00431 1.99750 A11 2.08308 0.00150 0.00000 -0.00021 -0.00026 2.08282 A12 2.08395 -0.00125 0.00000 -0.00194 -0.00208 2.08188 A13 2.12293 -0.00017 0.00000 -0.00303 -0.00378 2.11915 A14 2.07591 -0.00006 0.00000 -0.00305 -0.00398 2.07194 A15 2.07650 -0.00019 0.00000 -0.00294 -0.00385 2.07264 A16 2.12404 0.00131 0.00000 -0.00399 -0.00485 2.11919 A17 2.07625 -0.00076 0.00000 -0.00146 -0.00243 2.07382 A18 2.07753 -0.00083 0.00000 -0.00226 -0.00323 2.07431 D1 -3.09694 -0.00198 0.00000 -0.00361 -0.00372 -3.10066 D2 -0.09105 -0.00563 0.00000 -0.08140 -0.08136 -0.17241 D3 0.58259 -0.00114 0.00000 0.00798 0.00783 0.59042 D4 -2.69470 -0.00478 0.00000 -0.06981 -0.06981 -2.76451 D5 -0.60273 0.00120 0.00000 -0.00213 -0.00205 -0.60478 D6 2.67461 0.00484 0.00000 0.07570 0.07563 2.75024 D7 3.09602 0.00081 0.00000 0.00498 0.00508 3.10110 D8 0.09017 0.00445 0.00000 0.08280 0.08276 0.17293 D9 -0.57583 0.00270 0.00000 -0.00737 -0.00733 -0.58317 D10 2.67792 0.00564 0.00000 0.07325 0.07317 2.75108 D11 3.11266 0.00118 0.00000 0.00209 0.00224 3.11491 D12 0.08323 0.00413 0.00000 0.08270 0.08274 0.16597 D13 0.55112 -0.00296 0.00000 0.01165 0.01166 0.56278 D14 -2.70272 -0.00590 0.00000 -0.06898 -0.06881 -2.77153 D15 -3.11196 -0.00157 0.00000 -0.00320 -0.00340 -3.11536 D16 -0.08261 -0.00451 0.00000 -0.08382 -0.08387 -0.16648 Item Value Threshold Converged? Maximum Force 0.005904 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.208114 0.001800 NO RMS Displacement 0.039677 0.001200 NO Predicted change in Energy=-4.366766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027644 -1.199444 0.239967 2 1 0 -1.290850 -2.127942 -0.236180 3 1 0 -0.970674 -1.252924 1.311286 4 6 0 -1.038024 1.215167 0.183977 5 1 0 -0.995496 1.320253 1.253071 6 1 0 -1.310683 2.116689 -0.336421 7 6 0 1.020730 1.220072 -0.170485 8 1 0 0.906679 1.266118 -1.236100 9 1 0 1.321878 2.149496 0.282763 10 6 0 1.025707 -1.194971 -0.105246 11 1 0 0.893284 -1.294826 -1.163704 12 1 0 1.328266 -2.099952 0.393286 13 6 0 -1.393223 -0.008089 -0.361437 14 1 0 -1.785928 -0.033754 -1.361180 15 6 0 1.410971 0.027191 0.417617 16 1 0 1.869189 0.054196 1.388794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076151 0.000000 3 H 1.074164 1.806328 0.000000 4 C 2.415282 3.378880 2.714191 0.000000 5 H 2.715932 3.767645 2.573954 1.075088 0.000000 6 H 3.377732 4.245861 3.766276 1.076058 1.805585 7 C 3.196618 4.069018 3.503861 2.089052 2.470165 8 H 3.464012 4.165167 4.044650 2.408544 3.133237 9 H 4.091147 5.039060 4.229670 2.540053 2.645632 10 C 2.082172 2.500802 2.448562 3.186126 3.500948 11 H 2.381040 2.514920 3.098656 3.441839 4.030747 12 H 2.526803 2.693841 2.616353 4.078376 4.223375 13 C 1.383713 2.126017 2.127478 1.385639 2.128218 14 H 2.120731 2.428240 3.048456 2.122893 3.048348 15 C 2.735514 3.517369 2.847730 2.731932 2.856760 16 H 3.359027 4.169906 3.127202 3.354300 3.134923 6 7 8 9 10 6 H 0.000000 7 C 2.503387 0.000000 8 H 2.539603 1.072690 0.000000 9 H 2.704596 1.077011 1.805461 0.000000 10 C 4.059465 2.415929 2.711081 3.379901 0.000000 11 H 4.144912 2.706923 2.562002 3.760227 1.071373 12 H 5.027582 3.381563 3.763384 4.250889 1.076599 13 C 2.126528 2.715145 2.770954 3.527313 2.706575 14 H 2.429073 3.296538 2.992564 4.138548 3.291061 15 C 3.513115 1.386044 2.126977 2.128451 1.384014 16 H 4.164353 2.123794 3.047171 2.431694 2.122272 11 12 13 14 15 11 H 0.000000 12 H 1.806006 0.000000 13 C 2.743618 3.514541 0.000000 14 H 2.967738 4.128623 1.074413 0.000000 15 C 2.125160 2.128888 2.910614 3.658961 0.000000 16 H 3.047540 2.433925 3.702772 4.574929 1.074188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047936 -1.181276 0.256768 2 1 0 -1.378890 -2.087343 -0.220321 3 1 0 -0.909404 -1.266232 1.318569 4 6 0 -0.980592 1.233061 0.262491 5 1 0 -0.851235 1.307050 1.327201 6 1 0 -1.262228 2.156907 -0.211944 7 6 0 1.043205 1.182106 -0.253054 8 1 0 0.847991 1.261299 -1.304854 9 1 0 1.410208 2.088523 0.198244 10 6 0 0.971183 -1.232746 -0.249145 11 1 0 0.753265 -1.298936 -1.296031 12 1 0 1.280788 -2.160395 0.201054 13 6 0 -1.418626 0.037355 -0.283778 14 1 0 -1.888780 0.051964 -1.249752 15 6 0 1.437377 -0.038467 0.272252 16 1 0 1.970624 -0.053035 1.204623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957366 3.8660095 2.4012861 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 229.9916339353 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) = -231.616632533 A.U. after 14 cycles Convg = 0.3069D-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 6 0.004025219 -0.001388495 0.000996893 2 1 -0.000728397 0.000277007 0.000932270 3 1 0.002522603 0.000102360 -0.000524447 4 6 0.004202352 0.001543085 -0.000473200 5 1 0.003892424 -0.000190530 -0.001153515 6 1 -0.000936925 -0.000174372 0.000854575 7 6 -0.005648461 0.000764995 0.001103057 8 1 -0.000495900 0.000375633 -0.000308833 9 1 -0.000724025 -0.000695813 -0.000693627 10 6 -0.005517499 -0.001868019 0.000055089 11 1 0.001356646 -0.000675889 -0.001336170 12 1 -0.000179631 0.000584268 -0.000795137 13 6 -0.008484946 0.000856226 0.003795998 14 1 0.006038984 0.000032471 -0.003270840 15 6 0.006746273 0.000363558 -0.002906785 16 1 -0.006068716 0.000093514 0.003724674 ------------------------------------------------------------------- Cartesian Forces: Max 0.008484946 RMS 0.002811748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003398123 RMS 0.001521781 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.05026 0.00662 0.00962 0.01390 0.02035 Eigenvalues --- 0.02133 0.02217 0.02511 0.02892 0.02992 Eigenvalues --- 0.03126 0.03477 0.03606 0.03934 0.04811 Eigenvalues --- 0.08491 0.11207 0.12063 0.12345 0.12576 Eigenvalues --- 0.12698 0.13384 0.13707 0.13892 0.15295 Eigenvalues --- 0.17649 0.20129 0.22714 0.35407 0.36477 Eigenvalues --- 0.37078 0.37591 0.37933 0.39318 0.39588 Eigenvalues --- 0.40200 0.40426 0.40614 0.42091 0.49826 Eigenvalues --- 0.52677 0.564871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02030 -0.00515 0.38475 0.03367 0.24745 R6 R7 R8 R9 R10 1 -0.13284 0.24977 0.03171 0.00677 0.01529 R11 R12 R13 R14 R15 1 -0.36695 -0.05082 -0.25378 0.13247 -0.06324 R16 R17 R18 R19 R20 1 -0.21561 0.00874 0.01862 -0.12679 0.12760 R21 R22 R23 R24 R25 1 0.09421 -0.00560 -0.01953 0.14580 -0.13093 R26 R27 R28 A1 A2 1 -0.10363 0.00027 0.00000 0.02247 0.07244 A3 A4 A5 A6 A7 1 0.05254 -0.02422 -0.05210 -0.06881 -0.00899 A8 A9 A10 A11 A12 1 -0.05908 -0.06241 0.00391 0.05858 0.07009 A13 A14 A15 A16 A17 1 0.00449 0.01371 -0.01848 -0.00704 -0.01320 A18 D1 D2 D3 D4 1 0.01836 0.14195 0.13820 -0.15757 -0.16132 D5 D6 D7 D8 D9 1 -0.14309 -0.14316 0.14302 0.14295 -0.14452 D10 D11 D12 D13 D14 1 -0.13524 0.11291 0.12219 -0.14134 -0.15402 D15 D16 1 0.13060 0.11792 RFO step: Lambda0=3.219536091D-06 Lambda=-4.50608047D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03470145 RMS(Int)= 0.00102478 Iteration 2 RMS(Cart)= 0.00089897 RMS(Int)= 0.00034507 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00034507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 0.00056 0.00000 0.00000 0.00003 2.03366 R2 2.02988 0.00001 0.00000 0.00006 0.00002 2.02990 R3 3.93474 -0.00213 0.00000 -0.06091 -0.06082 3.87391 R4 4.49951 0.00236 0.00000 0.02444 0.02437 4.52389 R5 4.77497 -0.00236 0.00000 -0.07400 -0.07418 4.70079 R6 2.61484 0.00137 0.00000 0.00465 0.00457 2.61941 R7 4.72583 -0.00181 0.00000 -0.04227 -0.04233 4.68350 R8 4.62711 -0.00075 0.00000 -0.05930 -0.05922 4.56789 R9 2.03162 0.00024 0.00000 -0.00096 -0.00096 2.03066 R10 2.03345 0.00017 0.00000 0.00013 0.00016 2.03362 R11 3.94774 -0.00195 0.00000 -0.07118 -0.07112 3.87662 R12 4.55149 0.00062 0.00000 -0.01029 -0.01028 4.54121 R13 4.80000 -0.00272 0.00000 -0.09117 -0.09133 4.70868 R14 2.61848 0.00079 0.00000 0.00255 0.00247 2.62095 R15 4.66794 -0.00231 0.00000 -0.08946 -0.08945 4.57848 R16 4.73072 -0.00086 0.00000 -0.04497 -0.04502 4.68569 R17 2.02709 -0.00036 0.00000 0.00163 0.00164 2.02873 R18 2.03526 0.00052 0.00000 -0.00089 -0.00080 2.03446 R19 5.13088 -0.00168 0.00000 -0.03973 -0.03956 5.09132 R20 2.61924 0.00107 0.00000 0.00177 0.00176 2.62100 R21 5.23634 0.00173 0.00000 0.01625 0.01621 5.25256 R22 2.02460 -0.00046 0.00000 0.00286 0.00291 2.02751 R23 2.03448 0.00048 0.00000 -0.00042 -0.00032 2.03416 R24 5.11468 -0.00119 0.00000 -0.02972 -0.02952 5.08517 R25 2.61541 0.00160 0.00000 0.00414 0.00412 2.61953 R26 5.18469 0.00229 0.00000 0.04676 0.04670 5.23139 R27 2.03035 0.00084 0.00000 0.00140 0.00140 2.03175 R28 2.02992 0.00078 0.00000 0.00158 0.00158 2.03150 A1 1.99467 -0.00023 0.00000 -0.00384 -0.00389 1.99078 A2 2.07822 -0.00067 0.00000 -0.00117 -0.00124 2.07698 A3 2.08330 0.00070 0.00000 -0.00319 -0.00319 2.08010 A4 1.99221 -0.00021 0.00000 -0.00258 -0.00259 1.98962 A5 2.08043 0.00071 0.00000 -0.00198 -0.00199 2.07844 A6 2.07636 -0.00040 0.00000 0.00031 0.00027 2.07664 A7 1.99407 0.00011 0.00000 -0.00405 -0.00407 1.99000 A8 2.08103 0.00063 0.00000 -0.00184 -0.00184 2.07919 A9 2.07763 -0.00049 0.00000 -0.00036 -0.00047 2.07716 A10 1.99750 0.00016 0.00000 -0.00587 -0.00596 1.99154 A11 2.08282 0.00061 0.00000 -0.00246 -0.00255 2.08027 A12 2.08188 -0.00062 0.00000 -0.00285 -0.00303 2.07884 A13 2.11915 -0.00020 0.00000 -0.00653 -0.00731 2.11184 A14 2.07194 -0.00007 0.00000 -0.00388 -0.00488 2.06706 A15 2.07264 -0.00018 0.00000 -0.00417 -0.00516 2.06749 A16 2.11919 0.00041 0.00000 -0.00621 -0.00731 2.11189 A17 2.07382 -0.00039 0.00000 -0.00408 -0.00533 2.06849 A18 2.07431 -0.00040 0.00000 -0.00473 -0.00597 2.06834 D1 -3.10066 -0.00096 0.00000 0.00004 -0.00009 -3.10075 D2 -0.17241 -0.00340 0.00000 -0.07935 -0.07929 -0.25169 D3 0.59042 -0.00048 0.00000 0.01749 0.01734 0.60776 D4 -2.76451 -0.00292 0.00000 -0.06189 -0.06186 -2.82637 D5 -0.60478 0.00057 0.00000 -0.00761 -0.00751 -0.61229 D6 2.75024 0.00300 0.00000 0.07177 0.07167 2.82191 D7 3.10110 0.00044 0.00000 0.00136 0.00149 3.10259 D8 0.17293 0.00286 0.00000 0.08074 0.08067 0.25360 D9 -0.58317 0.00102 0.00000 -0.02013 -0.02005 -0.60322 D10 2.75108 0.00336 0.00000 0.07059 0.07047 2.82156 D11 3.11491 0.00049 0.00000 -0.00668 -0.00648 3.10842 D12 0.16597 0.00282 0.00000 0.08403 0.08404 0.25002 D13 0.56278 -0.00105 0.00000 0.03172 0.03169 0.59447 D14 -2.77153 -0.00338 0.00000 -0.05895 -0.05876 -2.83029 D15 -3.11536 -0.00069 0.00000 0.00713 0.00692 -3.10845 D16 -0.16648 -0.00302 0.00000 -0.08354 -0.08353 -0.25002 Item Value Threshold Converged? Maximum Force 0.003398 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.184901 0.001800 NO RMS Displacement 0.034901 0.001200 NO Predicted change in Energy=-2.238947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006701 -1.196935 0.246808 2 1 0 -1.284557 -2.127184 -0.217489 3 1 0 -0.932428 -1.246692 1.317256 4 6 0 -1.016619 1.215862 0.187031 5 1 0 -0.947534 1.319001 1.254415 6 1 0 -1.303815 2.119301 -0.322282 7 6 0 1.001472 1.217086 -0.181235 8 1 0 0.909046 1.264551 -1.249752 9 1 0 1.292644 2.147644 0.275189 10 6 0 1.010127 -1.195801 -0.120405 11 1 0 0.910099 -1.296200 -1.183915 12 1 0 1.306837 -2.101100 0.380690 13 6 0 -1.392927 -0.006600 -0.349253 14 1 0 -1.747504 -0.033601 -1.363897 15 6 0 1.394698 0.025734 0.410157 16 1 0 1.771344 0.052214 1.416690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076169 0.000000 3 H 1.074175 1.804079 0.000000 4 C 2.413557 3.378074 2.710843 0.000000 5 H 2.710850 3.762483 2.566508 1.074578 0.000000 6 H 3.377804 4.247822 3.762436 1.076143 1.803715 7 C 3.169144 4.051097 3.472124 2.051417 2.422829 8 H 3.459580 4.169093 4.035703 2.403103 3.117805 9 H 4.058817 5.015860 4.190270 2.491724 2.581458 10 C 2.049985 2.478401 2.417225 3.165175 3.470849 11 H 2.393939 2.537919 3.106962 3.449955 4.029334 12 H 2.487548 2.659665 2.573223 4.054404 4.188398 13 C 1.386130 2.127436 2.127708 1.386946 2.127755 14 H 2.120496 2.431391 3.053607 2.121492 3.053693 15 C 2.699688 3.493909 2.803107 2.698266 2.805595 16 H 3.262901 4.093756 3.001237 3.261729 3.003894 6 7 8 9 10 6 H 0.000000 7 C 2.479562 0.000000 8 H 2.547067 1.073557 0.000000 9 H 2.664464 1.076588 1.803454 0.000000 10 C 4.047837 2.413670 2.709055 3.378600 0.000000 11 H 4.160465 2.707457 2.561597 3.759705 1.072912 12 H 5.012132 3.379256 3.760877 4.250078 1.076430 13 C 2.127938 2.694213 2.779533 3.498998 2.690955 14 H 2.432449 3.243421 2.958968 4.084964 3.240603 15 C 3.493059 1.386973 2.127399 2.128646 1.386196 16 H 4.093101 2.122026 3.053397 2.433723 2.121238 11 12 13 14 15 11 H 0.000000 12 H 1.803679 0.000000 13 C 2.768332 3.494063 0.000000 14 H 2.947779 4.080090 1.075154 0.000000 15 C 2.126831 2.128852 2.889395 3.608909 0.000000 16 H 3.053376 2.434301 3.624172 4.485679 1.075021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011968 -1.192507 0.257161 2 1 0 -1.341972 -2.104767 -0.208691 3 1 0 -0.862048 -1.271708 1.317869 4 6 0 -0.975392 1.220773 0.257982 5 1 0 -0.827648 1.294569 1.319794 6 1 0 -1.279363 2.142593 -0.206704 7 6 0 1.010606 1.192899 -0.255193 8 1 0 0.842675 1.270107 -1.312720 9 1 0 1.353329 2.105418 0.201854 10 6 0 0.972843 -1.220475 -0.254875 11 1 0 0.794580 -1.291038 -1.310518 12 1 0 1.285674 -2.144121 0.200883 13 6 0 -1.414890 0.020231 -0.279754 14 1 0 -1.841933 0.026633 -1.266440 15 6 0 1.420151 -0.020868 0.276536 16 1 0 1.868607 -0.028003 1.253524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918825 3.9605656 2.4414933 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 231.0025978577 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) = -231.618842343 A.U. after 12 cycles Convg = 0.9765D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001991503 -0.001057940 0.000170422 2 1 -0.000261143 0.000148571 0.000540291 3 1 0.001020797 0.000083814 -0.000282705 4 6 0.002226070 0.001165544 -0.000134087 5 1 0.001413409 -0.000098576 -0.000551161 6 1 -0.000287743 -0.000123420 0.000469988 7 6 -0.002866687 0.000949657 0.000619794 8 1 -0.000273439 0.000039703 -0.000141114 9 1 -0.000323729 -0.000399310 -0.000404480 10 6 -0.002650382 -0.001190582 0.000520868 11 1 0.000389078 -0.000152719 -0.000610189 12 1 -0.000110431 0.000351150 -0.000455435 13 6 -0.003942339 0.000244645 0.001194734 14 1 0.002563234 0.000018738 -0.001305191 15 6 0.003749978 -0.000023974 -0.001027983 16 1 -0.002638177 0.000044700 0.001396246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942339 RMS 0.001327225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001436045 RMS 0.000635175 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05026 0.00724 0.00963 0.01397 0.02027 Eigenvalues --- 0.02133 0.02199 0.02509 0.02888 0.02994 Eigenvalues --- 0.03126 0.03468 0.03603 0.03942 0.04812 Eigenvalues --- 0.08490 0.11193 0.12031 0.12290 0.12574 Eigenvalues --- 0.12691 0.13327 0.13644 0.13847 0.15101 Eigenvalues --- 0.17612 0.20126 0.22709 0.35398 0.36473 Eigenvalues --- 0.37036 0.37575 0.37930 0.39311 0.39503 Eigenvalues --- 0.40188 0.40426 0.40609 0.42063 0.49813 Eigenvalues --- 0.52673 0.565181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02040 -0.00427 0.38397 0.03551 0.24623 R6 R7 R8 R9 R10 1 -0.13267 0.24927 0.02915 0.00585 0.01528 R11 R12 R13 R14 R15 1 -0.36832 -0.05247 -0.25486 0.13253 -0.06286 R16 R17 R18 R19 R20 1 -0.21630 0.00925 0.01847 -0.12802 0.12753 R21 R22 R23 R24 R25 1 0.09493 -0.00603 -0.01948 0.14615 -0.13064 R26 R27 R28 A1 A2 1 -0.10395 0.00029 0.00002 0.02425 0.07414 A3 A4 A5 A6 A7 1 0.05322 -0.02518 -0.05215 -0.06957 -0.01004 A8 A9 A10 A11 A12 1 -0.06094 -0.06311 0.00586 0.06150 0.07174 A13 A14 A15 A16 A17 1 0.00429 0.01365 -0.01862 -0.00740 -0.01358 A18 D1 D2 D3 D4 1 0.01780 0.14203 0.13632 -0.15525 -0.16096 D5 D6 D7 D8 D9 1 -0.14159 -0.14114 0.14312 0.14356 -0.14480 D10 D11 D12 D13 D14 1 -0.13494 0.11281 0.12267 -0.14036 -0.15519 D15 D16 1 0.13059 0.11576 RFO step: Lambda0=6.006214529D-09 Lambda=-9.27623560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02309412 RMS(Int)= 0.00047542 Iteration 2 RMS(Cart)= 0.00040336 RMS(Int)= 0.00020355 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 0.00012 0.00000 -0.00026 -0.00024 2.03343 R2 2.02990 -0.00003 0.00000 0.00007 0.00005 2.02994 R3 3.87391 -0.00088 0.00000 -0.05386 -0.05382 3.82009 R4 4.52389 0.00071 0.00000 0.00138 0.00134 4.52523 R5 4.70079 -0.00098 0.00000 -0.05849 -0.05857 4.64222 R6 2.61941 0.00095 0.00000 0.00505 0.00501 2.62441 R7 4.68350 -0.00072 0.00000 -0.03947 -0.03951 4.64399 R8 4.56789 -0.00035 0.00000 -0.04733 -0.04729 4.52060 R9 2.03066 -0.00003 0.00000 -0.00065 -0.00066 2.03000 R10 2.03362 0.00003 0.00000 -0.00022 -0.00021 2.03341 R11 3.87662 -0.00087 0.00000 -0.05695 -0.05694 3.81968 R12 4.54121 0.00014 0.00000 -0.01844 -0.01843 4.52278 R13 4.70868 -0.00116 0.00000 -0.06620 -0.06628 4.64239 R14 2.62095 0.00086 0.00000 0.00345 0.00340 2.62435 R15 4.57848 -0.00081 0.00000 -0.05894 -0.05893 4.51955 R16 4.68569 -0.00048 0.00000 -0.04138 -0.04141 4.64428 R17 2.02873 -0.00005 0.00000 0.00130 0.00130 2.03003 R18 2.03446 0.00008 0.00000 -0.00108 -0.00103 2.03342 R19 5.09132 -0.00049 0.00000 -0.03223 -0.03212 5.05921 R20 2.62100 0.00093 0.00000 0.00315 0.00313 2.62413 R21 5.25256 0.00051 0.00000 -0.00184 -0.00187 5.25069 R22 2.02751 0.00001 0.00000 0.00254 0.00256 2.03007 R23 2.03416 0.00004 0.00000 -0.00080 -0.00076 2.03340 R24 5.08517 -0.00029 0.00000 -0.02540 -0.02530 5.05987 R25 2.61953 0.00094 0.00000 0.00475 0.00474 2.62427 R26 5.23139 0.00074 0.00000 0.02258 0.02255 5.25394 R27 2.03175 0.00039 0.00000 0.00109 0.00109 2.03283 R28 2.03150 0.00038 0.00000 0.00134 0.00134 2.03284 A1 1.99078 -0.00014 0.00000 -0.00387 -0.00392 1.98687 A2 2.07698 -0.00011 0.00000 -0.00016 -0.00022 2.07676 A3 2.08010 0.00016 0.00000 -0.00448 -0.00450 2.07560 A4 1.98962 -0.00012 0.00000 -0.00274 -0.00276 1.98686 A5 2.07844 0.00021 0.00000 -0.00302 -0.00303 2.07541 A6 2.07664 -0.00009 0.00000 0.00043 0.00040 2.07704 A7 1.99000 0.00002 0.00000 -0.00324 -0.00327 1.98673 A8 2.07919 0.00011 0.00000 -0.00341 -0.00342 2.07577 A9 2.07716 -0.00014 0.00000 -0.00022 -0.00030 2.07686 A10 1.99154 0.00005 0.00000 -0.00495 -0.00504 1.98650 A11 2.08027 0.00005 0.00000 -0.00425 -0.00433 2.07594 A12 2.07884 -0.00015 0.00000 -0.00210 -0.00222 2.07663 A13 2.11184 -0.00006 0.00000 -0.00758 -0.00801 2.10383 A14 2.06706 -0.00008 0.00000 -0.00359 -0.00416 2.06290 A15 2.06749 -0.00013 0.00000 -0.00386 -0.00443 2.06306 A16 2.11189 0.00002 0.00000 -0.00710 -0.00777 2.10412 A17 2.06849 -0.00016 0.00000 -0.00496 -0.00571 2.06278 A18 2.06834 -0.00013 0.00000 -0.00498 -0.00572 2.06262 D1 -3.10075 -0.00038 0.00000 -0.00044 -0.00052 -3.10127 D2 -0.25169 -0.00144 0.00000 -0.05935 -0.05930 -0.31100 D3 0.60776 -0.00016 0.00000 0.01703 0.01693 0.62469 D4 -2.82637 -0.00121 0.00000 -0.04188 -0.04185 -2.86822 D5 -0.61229 0.00017 0.00000 -0.01189 -0.01182 -0.62411 D6 2.82191 0.00121 0.00000 0.04699 0.04693 2.86884 D7 3.10259 0.00021 0.00000 -0.00096 -0.00088 3.10171 D8 0.25360 0.00126 0.00000 0.05792 0.05787 0.31147 D9 -0.60322 0.00017 0.00000 -0.02097 -0.02091 -0.62413 D10 2.82156 0.00131 0.00000 0.04824 0.04817 2.86972 D11 3.10842 0.00017 0.00000 -0.00691 -0.00680 3.10162 D12 0.25002 0.00131 0.00000 0.06230 0.06228 0.31229 D13 0.59447 -0.00015 0.00000 0.03118 0.03114 0.62561 D14 -2.83029 -0.00130 0.00000 -0.03802 -0.03792 -2.86821 D15 -3.10845 -0.00023 0.00000 0.00778 0.00768 -3.10076 D16 -0.25002 -0.00138 0.00000 -0.06142 -0.06138 -0.31140 Item Value Threshold Converged? Maximum Force 0.001436 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.118032 0.001800 NO RMS Displacement 0.023169 0.001200 NO Predicted change in Energy=-4.872401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989862 -1.195210 0.249551 2 1 0 -1.276887 -2.127242 -0.205207 3 1 0 -0.907996 -1.241293 1.319635 4 6 0 -1.000168 1.215961 0.189775 5 1 0 -0.918456 1.315344 1.256273 6 1 0 -1.295244 2.122002 -0.310095 7 6 0 0.985600 1.214943 -0.187487 8 1 0 0.905302 1.261182 -1.257728 9 1 0 1.271885 2.146992 0.267694 10 6 0 0.996116 -1.196257 -0.127760 11 1 0 0.917736 -1.296724 -1.194442 12 1 0 1.289871 -2.101906 0.373582 13 6 0 -1.392331 -0.005244 -0.342657 14 1 0 -1.717192 -0.032127 -1.367808 15 6 0 1.386924 0.025056 0.405304 16 1 0 1.708884 0.051804 1.431377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076044 0.000000 3 H 1.074200 1.801701 0.000000 4 C 2.411933 3.377808 2.706136 0.000000 5 H 2.705821 3.757099 2.557443 1.074231 0.000000 6 H 3.377921 4.250577 3.757357 1.076034 1.801714 7 C 3.146790 4.036008 3.448220 2.021288 2.391643 8 H 3.449260 4.165473 4.024081 2.393351 3.106321 9 H 4.035609 4.998895 4.164005 2.456648 2.542936 10 C 2.021502 2.457493 2.392200 3.147185 3.448082 11 H 2.394650 2.546511 3.107564 3.450797 4.024985 12 H 2.456555 2.631327 2.542889 4.035629 4.163345 13 C 1.388780 2.129576 2.127349 1.388747 2.127226 14 H 2.120760 2.436190 3.056016 2.120828 3.056053 15 C 2.676269 3.478649 2.776022 2.676362 2.775566 16 H 3.199216 4.042459 2.921069 3.199343 2.920635 6 7 8 9 10 6 H 0.000000 7 C 2.457649 0.000000 8 H 2.545864 1.074244 0.000000 9 H 2.631467 1.076041 1.801654 0.000000 10 C 4.036634 2.411962 2.706304 3.377832 0.000000 11 H 4.167378 2.706850 2.558719 3.757985 1.074267 12 H 4.999162 3.377701 3.757582 4.250255 1.076028 13 C 2.129709 2.677217 2.778545 3.478894 2.677568 14 H 2.436610 3.202097 2.926131 4.044504 3.202337 15 C 3.478936 1.388630 2.127356 2.129503 1.388702 16 H 4.042675 2.120555 3.056079 2.436173 2.120519 11 12 13 14 15 11 H 0.000000 12 H 1.801528 0.000000 13 C 2.780264 3.478965 0.000000 14 H 2.927816 4.044608 1.075729 0.000000 15 C 2.127541 2.129411 2.878302 3.575295 0.000000 16 H 3.056038 2.435768 3.573232 4.424983 1.075731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974912 -1.207873 0.256532 2 1 0 -1.296250 -2.127788 -0.199944 3 1 0 -0.819674 -1.280463 1.316975 4 6 0 -0.979855 1.204055 0.256462 5 1 0 -0.824447 1.276976 1.316888 6 1 0 -1.305124 2.122781 -0.199601 7 6 0 0.975172 1.207894 -0.256819 8 1 0 0.821487 1.280640 -1.317522 9 1 0 1.295800 2.127817 0.200132 10 6 0 0.980321 -1.204063 -0.256812 11 1 0 0.828219 -1.278071 -1.317678 12 1 0 1.304374 -2.122430 0.200820 13 6 0 -1.412568 -0.002798 -0.277284 14 1 0 -1.807411 -0.003715 -1.277929 15 6 0 1.411725 0.002885 0.277660 16 1 0 1.803737 0.003652 1.279421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920202 4.0328972 2.4714991 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 231.7734898854 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) = -231.619319608 A.U. after 12 cycles Convg = 0.6139D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185924 -0.000421199 -0.000036943 2 1 -0.000054685 0.000013316 0.000096926 3 1 -0.000002994 0.000015681 0.000007801 4 6 0.000170429 0.000389500 0.000087127 5 1 -0.000048924 -0.000001166 -0.000007375 6 1 -0.000035374 -0.000015066 0.000073056 7 6 -0.000176939 0.000500537 -0.000095647 8 1 -0.000036758 -0.000046017 0.000014486 9 1 0.000062344 -0.000020077 -0.000085011 10 6 -0.000168942 -0.000470205 0.000024780 11 1 -0.000145130 0.000080488 0.000031739 12 1 0.000085442 0.000001304 -0.000083801 13 6 -0.000349124 -0.000020997 -0.000181271 14 1 0.000119960 0.000006617 -0.000128155 15 6 0.000474563 -0.000026293 0.000154955 16 1 -0.000079791 0.000013579 0.000127332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500537 RMS 0.000175705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467290 RMS 0.000124066 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.05025 0.00778 0.00964 0.01394 0.02021 Eigenvalues --- 0.02117 0.02194 0.02508 0.02884 0.02996 Eigenvalues --- 0.03125 0.03462 0.03601 0.03955 0.04810 Eigenvalues --- 0.08490 0.11181 0.11986 0.12244 0.12571 Eigenvalues --- 0.12681 0.13238 0.13595 0.13826 0.14937 Eigenvalues --- 0.17582 0.20124 0.22701 0.35389 0.36468 Eigenvalues --- 0.37006 0.37563 0.37926 0.39302 0.39448 Eigenvalues --- 0.40178 0.40426 0.40606 0.42042 0.49802 Eigenvalues --- 0.52670 0.565331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02042 -0.00372 0.38398 0.03650 0.24556 R6 R7 R8 R9 R10 1 -0.13261 0.24902 0.02776 0.00535 0.01525 R11 R12 R13 R14 R15 1 -0.36914 -0.05334 -0.25506 0.13259 -0.06241 R16 R17 R18 R19 R20 1 -0.21656 0.00949 0.01830 -0.12888 0.12747 R21 R22 R23 R24 R25 1 0.09524 -0.00630 -0.01933 0.14662 -0.13037 R26 R27 R28 A1 A2 1 -0.10452 0.00029 0.00003 0.02607 0.07575 A3 A4 A5 A6 A7 1 0.05424 -0.02631 -0.05267 -0.07049 -0.01127 A8 A9 A10 A11 A12 1 -0.06251 -0.06394 0.00790 0.06411 0.07332 A13 A14 A15 A16 A17 1 0.00414 0.01361 -0.01871 -0.00758 -0.01390 A18 D1 D2 D3 D4 1 0.01730 0.14193 0.13517 -0.15362 -0.16039 D5 D6 D7 D8 D9 1 -0.14059 -0.14017 0.14303 0.14344 -0.14459 D10 D11 D12 D13 D14 1 -0.13483 0.11259 0.12235 -0.13947 -0.15537 D15 D16 1 0.13030 0.11440 RFO step: Lambda0=1.200608323D-08 Lambda=-5.52803622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165028 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00005 0.00000 -0.00011 -0.00011 2.03332 R2 2.02994 -0.00002 0.00000 0.00006 0.00006 2.03001 R3 3.82009 -0.00003 0.00000 -0.00090 -0.00090 3.81919 R4 4.52523 -0.00012 0.00000 -0.00365 -0.00365 4.52158 R5 4.64222 0.00003 0.00000 0.00158 0.00158 4.64380 R6 2.62441 0.00041 0.00000 0.00084 0.00084 2.62525 R7 4.64399 0.00002 0.00000 0.00001 0.00001 4.64400 R8 4.52060 0.00004 0.00000 0.00086 0.00086 4.52147 R9 2.03000 -0.00006 0.00000 0.00000 0.00000 2.03000 R10 2.03341 -0.00002 0.00000 -0.00010 -0.00010 2.03331 R11 3.81968 -0.00004 0.00000 0.00030 0.00030 3.81998 R12 4.52278 -0.00003 0.00000 -0.00131 -0.00131 4.52146 R13 4.64239 0.00002 0.00000 0.00232 0.00232 4.64471 R14 2.62435 0.00041 0.00000 0.00072 0.00072 2.62507 R15 4.51955 0.00010 0.00000 0.00230 0.00230 4.52185 R16 4.64428 -0.00003 0.00000 0.00028 0.00028 4.64456 R17 2.03003 0.00002 0.00000 0.00000 0.00000 2.03002 R18 2.03342 -0.00005 0.00000 -0.00019 -0.00019 2.03323 R19 5.05921 0.00012 0.00000 0.00020 0.00020 5.05941 R20 2.62413 0.00047 0.00000 0.00090 0.00090 2.62503 R21 5.25069 -0.00007 0.00000 -0.00286 -0.00286 5.24783 R22 2.03007 0.00006 0.00000 0.00007 0.00007 2.03014 R23 2.03340 -0.00004 0.00000 -0.00019 -0.00019 2.03321 R24 5.05987 0.00011 0.00000 -0.00091 -0.00091 5.05896 R25 2.62427 0.00044 0.00000 0.00090 0.00090 2.62517 R26 5.25394 -0.00010 0.00000 -0.00600 -0.00600 5.24794 R27 2.03283 0.00009 0.00000 0.00020 0.00020 2.03303 R28 2.03284 0.00010 0.00000 0.00021 0.00021 2.03305 A1 1.98687 -0.00003 0.00000 -0.00024 -0.00024 1.98663 A2 2.07676 0.00006 0.00000 0.00043 0.00043 2.07719 A3 2.07560 -0.00004 0.00000 -0.00081 -0.00081 2.07478 A4 1.98686 -0.00003 0.00000 -0.00018 -0.00018 1.98668 A5 2.07541 0.00000 0.00000 -0.00054 -0.00054 2.07487 A6 2.07704 0.00001 0.00000 0.00020 0.00020 2.07724 A7 1.98673 -0.00002 0.00000 -0.00003 -0.00003 1.98669 A8 2.07577 -0.00007 0.00000 -0.00088 -0.00088 2.07489 A9 2.07686 0.00004 0.00000 0.00037 0.00037 2.07724 A10 1.98650 -0.00001 0.00000 0.00012 0.00012 1.98662 A11 2.07594 -0.00010 0.00000 -0.00109 -0.00109 2.07485 A12 2.07663 0.00005 0.00000 0.00051 0.00051 2.07713 A13 2.10383 0.00009 0.00000 -0.00054 -0.00054 2.10329 A14 2.06290 -0.00004 0.00000 -0.00019 -0.00020 2.06270 A15 2.06306 -0.00005 0.00000 -0.00029 -0.00029 2.06276 A16 2.10412 -0.00006 0.00000 -0.00079 -0.00079 2.10333 A17 2.06278 0.00001 0.00000 -0.00006 -0.00007 2.06271 A18 2.06262 0.00003 0.00000 0.00002 0.00002 2.06264 D1 -3.10127 -0.00006 0.00000 -0.00154 -0.00154 -3.10280 D2 -0.31100 -0.00008 0.00000 -0.00485 -0.00485 -0.31585 D3 0.62469 -0.00003 0.00000 -0.00030 -0.00030 0.62439 D4 -2.86822 -0.00005 0.00000 -0.00362 -0.00362 -2.87184 D5 -0.62411 0.00002 0.00000 -0.00030 -0.00030 -0.62440 D6 2.86884 0.00004 0.00000 0.00300 0.00300 2.87184 D7 3.10171 0.00007 0.00000 0.00071 0.00071 3.10241 D8 0.31147 0.00009 0.00000 0.00400 0.00400 0.31547 D9 -0.62413 -0.00006 0.00000 -0.00014 -0.00014 -0.62427 D10 2.86972 0.00000 0.00000 0.00247 0.00247 2.87219 D11 3.10162 0.00004 0.00000 0.00087 0.00087 3.10250 D12 0.31229 0.00010 0.00000 0.00348 0.00348 0.31578 D13 0.62561 0.00005 0.00000 -0.00103 -0.00103 0.62458 D14 -2.86821 -0.00001 0.00000 -0.00366 -0.00366 -2.87187 D15 -3.10076 -0.00005 0.00000 -0.00184 -0.00184 -3.10260 D16 -0.31140 -0.00011 0.00000 -0.00446 -0.00446 -0.31586 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.007306 0.001800 NO RMS Displacement 0.001650 0.001200 NO Predicted change in Energy=-2.758004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989785 -1.195479 0.249944 2 1 0 -1.277164 -2.127906 -0.203640 3 1 0 -0.908734 -1.240332 1.320175 4 6 0 -1.000354 1.216029 0.190007 5 1 0 -0.919921 1.314755 1.256661 6 1 0 -1.295436 2.122256 -0.309403 7 6 0 0.985574 1.215152 -0.187270 8 1 0 0.904276 1.260219 -1.257483 9 1 0 1.272913 2.147455 0.266489 10 6 0 0.995656 -1.196336 -0.127641 11 1 0 0.915243 -1.294998 -1.194377 12 1 0 1.290825 -2.102555 0.371621 13 6 0 -1.392243 -0.005405 -0.343096 14 1 0 -1.713326 -0.032337 -1.369545 15 6 0 1.387828 0.025032 0.405536 16 1 0 1.708829 0.051732 1.432029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074232 1.801538 0.000000 4 C 2.412276 3.378384 2.705435 0.000000 5 H 2.705483 3.756597 2.555901 1.074228 0.000000 6 H 3.378411 4.251517 3.756602 1.075979 1.801562 7 C 3.147117 4.036867 3.448217 2.021448 2.392858 8 H 3.448226 4.165172 4.022944 2.392655 3.106700 9 H 4.036742 5.000262 4.164965 2.457875 2.546045 10 C 2.021026 2.457500 2.392657 3.147136 3.448378 11 H 2.392719 2.545966 3.106905 3.448375 4.023212 12 H 2.457391 2.631754 2.545828 4.036766 4.165177 13 C 1.389225 2.130188 2.127275 1.389128 2.127236 14 H 2.121121 2.437413 3.056340 2.121073 3.056322 15 C 2.677107 3.479715 2.777032 2.677376 2.777320 16 H 3.199278 4.042572 2.921229 3.199669 2.921697 6 7 8 9 10 6 H 0.000000 7 C 2.457796 0.000000 8 H 2.545721 1.074242 0.000000 9 H 2.632242 1.075941 1.801547 0.000000 10 C 4.036730 2.412247 2.705468 3.378335 0.000000 11 H 4.165082 2.705563 2.556020 3.756667 1.074303 12 H 5.000156 3.378272 3.756547 4.251348 1.075927 13 C 2.130129 2.677323 2.777032 3.479864 2.677088 14 H 2.437377 3.199698 2.921490 4.042984 3.199344 15 C 3.479855 1.389105 2.127238 2.130075 1.389179 16 H 4.042928 2.121031 3.056341 2.437327 2.121052 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 2.777089 3.479614 0.000000 14 H 2.921365 4.042571 1.075833 0.000000 15 C 2.127332 2.130067 2.879266 3.573704 0.000000 16 H 3.056382 2.437241 3.573651 4.423463 1.075845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977178 -1.206253 -0.256803 2 1 0 1.300561 -2.125956 0.198515 3 1 0 0.822869 -1.277944 -1.317475 4 6 0 0.977755 1.206022 -0.256673 5 1 0 0.823469 1.277957 -1.317327 6 1 0 1.301231 2.125561 0.198897 7 6 0 -0.977433 1.206259 0.256642 8 1 0 -0.822880 1.278164 1.317273 9 1 0 -1.300787 2.125833 -0.198851 10 6 0 -0.977502 -1.205989 0.256785 11 1 0 -0.823231 -1.277856 1.317522 12 1 0 -1.301055 -2.125515 -0.198631 13 6 0 1.412564 -0.000193 0.277801 14 1 0 1.803735 -0.000353 1.280000 15 6 0 -1.412599 0.000158 -0.277742 16 1 0 -1.803690 0.000085 -1.279984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908625 4.0322165 2.4711935 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 231.7486381288 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) = -231.619322331 A.U. after 13 cycles Convg = 0.3949D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122574 -0.000044439 0.000005773 2 1 -0.000004660 0.000002310 0.000003039 3 1 -0.000013944 -0.000003922 0.000005963 4 6 0.000017900 0.000021029 0.000019548 5 1 0.000000849 0.000002932 0.000002467 6 1 -0.000000385 0.000001010 0.000002099 7 6 -0.000031959 0.000014796 -0.000058420 8 1 0.000017702 0.000003033 0.000006526 9 1 -0.000000624 0.000027352 0.000010804 10 6 -0.000146683 -0.000065873 -0.000087177 11 1 0.000017263 0.000004826 0.000046653 12 1 0.000019841 -0.000038169 0.000010959 13 6 0.000022846 0.000023343 -0.000043885 14 1 -0.000031739 0.000001048 -0.000009508 15 6 -0.000029351 0.000047052 0.000084529 16 1 0.000040370 0.000003673 0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146683 RMS 0.000040374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106493 RMS 0.000023833 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 Eigenvalues --- -0.05061 0.00747 0.00958 0.01502 0.02047 Eigenvalues --- 0.02161 0.02338 0.02507 0.02907 0.03005 Eigenvalues --- 0.03122 0.03461 0.03603 0.03852 0.04859 Eigenvalues --- 0.08490 0.11177 0.11985 0.12244 0.12572 Eigenvalues --- 0.12681 0.13228 0.13566 0.13834 0.14931 Eigenvalues --- 0.17579 0.20126 0.22698 0.35389 0.36471 Eigenvalues --- 0.37008 0.37566 0.37922 0.39317 0.39455 Eigenvalues --- 0.40183 0.40422 0.40608 0.42041 0.49803 Eigenvalues --- 0.52610 0.564301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02043 -0.00407 0.38801 0.04871 0.24089 R6 R7 R8 R9 R10 1 -0.13339 0.24956 0.02615 0.00500 0.01529 R11 R12 R13 R14 R15 1 -0.36725 -0.04838 -0.26007 0.13179 -0.06776 R16 R17 R18 R19 R20 1 -0.21589 0.00968 0.01807 -0.12632 0.12631 R21 R22 R23 R24 R25 1 0.10428 -0.00562 -0.01956 0.15238 -0.13150 R26 R27 R28 A1 A2 1 -0.08268 -0.00001 -0.00019 0.02679 0.07501 A3 A4 A5 A6 A7 1 0.05642 -0.02568 -0.05107 -0.07090 -0.01111 A8 A9 A10 A11 A12 1 -0.06041 -0.06462 0.00746 0.06681 0.07204 A13 A14 A15 A16 A17 1 0.00604 0.01423 -0.01786 -0.00544 -0.01367 A18 D1 D2 D3 D4 1 0.01733 0.14721 0.15117 -0.15181 -0.14785 D5 D6 D7 D8 D9 1 -0.13947 -0.14980 0.14000 0.12967 -0.14467 D10 D11 D12 D13 D14 1 -0.14257 0.10895 0.11106 -0.13360 -0.14186 D15 D16 1 0.13727 0.12901 RFO step: Lambda0=4.630657143D-08 Lambda=-4.25714107D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035350 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R2 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R3 3.81919 -0.00005 0.00000 -0.00173 -0.00173 3.81745 R4 4.52158 -0.00001 0.00000 -0.00138 -0.00138 4.52020 R5 4.64380 -0.00001 0.00000 -0.00080 -0.00080 4.64299 R6 2.62525 0.00006 0.00000 0.00011 0.00010 2.62536 R7 4.64400 -0.00002 0.00000 -0.00109 -0.00109 4.64291 R8 4.52147 -0.00001 0.00000 -0.00108 -0.00108 4.52039 R9 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R10 2.03331 0.00000 0.00000 0.00003 0.00003 2.03334 R11 3.81998 -0.00002 0.00000 -0.00237 -0.00237 3.81761 R12 4.52146 0.00001 0.00000 -0.00082 -0.00082 4.52064 R13 4.64471 0.00000 0.00000 -0.00187 -0.00187 4.64284 R14 2.62507 0.00003 0.00000 0.00027 0.00027 2.62534 R15 4.52185 0.00000 0.00000 -0.00138 -0.00138 4.52046 R16 4.64456 -0.00001 0.00000 -0.00162 -0.00162 4.64294 R17 2.03002 -0.00002 0.00000 -0.00001 -0.00001 2.03001 R18 2.03323 0.00003 0.00000 0.00011 0.00011 2.03334 R19 5.05941 0.00000 0.00000 -0.00147 -0.00147 5.05794 R20 2.62503 0.00005 0.00000 0.00032 0.00032 2.62534 R21 5.24783 0.00000 0.00000 -0.00023 -0.00023 5.24760 R22 2.03014 -0.00004 0.00000 -0.00012 -0.00012 2.03001 R23 2.03321 0.00005 0.00000 0.00012 0.00012 2.03333 R24 5.05896 -0.00001 0.00000 -0.00124 -0.00124 5.05773 R25 2.62517 0.00011 0.00000 0.00018 0.00018 2.62535 R26 5.24794 0.00001 0.00000 -0.00125 -0.00125 5.24669 R27 2.03303 0.00002 0.00000 0.00004 0.00004 2.03307 R28 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 A1 1.98663 0.00000 0.00000 -0.00015 -0.00015 1.98647 A2 2.07719 -0.00001 0.00000 -0.00013 -0.00013 2.07706 A3 2.07478 -0.00001 0.00000 -0.00007 -0.00007 2.07471 A4 1.98668 0.00000 0.00000 -0.00020 -0.00020 1.98648 A5 2.07487 0.00000 0.00000 -0.00012 -0.00012 2.07475 A6 2.07724 0.00000 0.00000 -0.00019 -0.00019 2.07705 A7 1.98669 0.00000 0.00000 -0.00020 -0.00020 1.98649 A8 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A9 2.07724 0.00001 0.00000 -0.00019 -0.00019 2.07705 A10 1.98662 0.00000 0.00000 -0.00009 -0.00009 1.98653 A11 2.07485 -0.00002 0.00000 -0.00016 -0.00016 2.07469 A12 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07708 A13 2.10329 0.00000 0.00000 -0.00017 -0.00017 2.10312 A14 2.06270 0.00000 0.00000 0.00015 0.00015 2.06285 A15 2.06276 0.00000 0.00000 0.00007 0.00007 2.06284 A16 2.10333 -0.00001 0.00000 -0.00019 -0.00019 2.10314 A17 2.06271 0.00001 0.00000 0.00014 0.00014 2.06285 A18 2.06264 0.00001 0.00000 0.00020 0.00020 2.06284 D1 -3.10280 -0.00003 0.00000 -0.00010 -0.00010 -3.10290 D2 -0.31585 0.00000 0.00000 0.00010 0.00010 -0.31575 D3 0.62439 0.00001 0.00000 0.00060 0.00060 0.62499 D4 -2.87184 0.00003 0.00000 0.00080 0.00080 -2.87105 D5 -0.62440 0.00001 0.00000 -0.00073 -0.00073 -0.62513 D6 2.87184 -0.00002 0.00000 -0.00094 -0.00094 2.87090 D7 3.10241 0.00002 0.00000 0.00029 0.00029 3.10270 D8 0.31547 -0.00001 0.00000 0.00008 0.00008 0.31555 D9 -0.62427 0.00001 0.00000 -0.00088 -0.00088 -0.62515 D10 2.87219 -0.00002 0.00000 -0.00138 -0.00138 2.87081 D11 3.10250 0.00001 0.00000 0.00016 0.00016 3.10266 D12 0.31578 -0.00002 0.00000 -0.00033 -0.00033 0.31545 D13 0.62458 0.00000 0.00000 0.00017 0.00017 0.62475 D14 -2.87187 0.00003 0.00000 0.00066 0.00066 -2.87121 D15 -3.10260 -0.00003 0.00000 -0.00043 -0.00043 -3.10303 D16 -0.31586 0.00000 0.00000 0.00005 0.00005 -0.31581 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.897036D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,10) 2.021 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.3927 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4574 -DE/DX = 0.0 ! ! R6 R(1,13) 1.3892 -DE/DX = 0.0001 ! ! R7 R(2,10) 2.4575 -DE/DX = 0.0 ! ! R8 R(3,10) 2.3927 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,6) 1.076 -DE/DX = 0.0 ! ! R11 R(4,7) 2.0214 -DE/DX = 0.0 ! ! R12 R(4,8) 2.3927 -DE/DX = 0.0 ! ! R13 R(4,9) 2.4579 -DE/DX = 0.0 ! ! R14 R(4,13) 1.3891 -DE/DX = 0.0 ! ! R15 R(5,7) 2.3929 -DE/DX = 0.0 ! ! R16 R(6,7) 2.4578 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0759 -DE/DX = 0.0 ! ! R19 R(7,13) 2.6773 -DE/DX = 0.0 ! ! R20 R(7,15) 1.3891 -DE/DX = 0.0001 ! ! R21 R(8,13) 2.777 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0759 -DE/DX = 0.0 ! ! R24 R(10,13) 2.6771 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3892 -DE/DX = 0.0001 ! ! R26 R(11,13) 2.7771 -DE/DX = 0.0 ! ! R27 R(13,14) 1.0758 -DE/DX = 0.0 ! ! R28 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8254 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.014 -DE/DX = 0.0 ! ! A3 A(3,1,13) 118.8764 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.8285 -DE/DX = 0.0 ! ! A5 A(5,4,13) 118.8813 -DE/DX = 0.0 ! ! A6 A(6,4,13) 119.017 -DE/DX = 0.0 ! ! A7 A(8,7,9) 113.8291 -DE/DX = 0.0 ! ! A8 A(8,7,15) 118.8822 -DE/DX = 0.0 ! ! A9 A(9,7,15) 119.0168 -DE/DX = 0.0 ! ! A10 A(11,10,12) 113.8249 -DE/DX = 0.0 ! ! A11 A(11,10,15) 118.8802 -DE/DX = 0.0 ! ! A12 A(12,10,15) 119.011 -DE/DX = 0.0 ! ! A13 A(1,13,4) 120.5094 -DE/DX = 0.0 ! ! A14 A(1,13,14) 118.1841 -DE/DX = 0.0 ! ! A15 A(4,13,14) 118.1876 -DE/DX = 0.0 ! ! A16 A(7,15,10) 120.512 -DE/DX = 0.0 ! ! A17 A(7,15,16) 118.1848 -DE/DX = 0.0 ! ! A18 A(10,15,16) 118.1806 -DE/DX = 0.0 ! ! D1 D(2,1,13,4) -177.7774 -DE/DX = 0.0 ! ! D2 D(2,1,13,14) -18.0967 -DE/DX = 0.0 ! ! D3 D(3,1,13,4) 35.7747 -DE/DX = 0.0 ! ! D4 D(3,1,13,14) -164.5446 -DE/DX = 0.0 ! ! D5 D(5,4,13,1) -35.7757 -DE/DX = 0.0 ! ! D6 D(5,4,13,14) 164.5443 -DE/DX = 0.0 ! ! D7 D(6,4,13,1) 177.7551 -DE/DX = 0.0 ! ! D8 D(6,4,13,14) 18.0751 -DE/DX = 0.0 ! ! D9 D(8,7,15,10) -35.7681 -DE/DX = 0.0 ! ! D10 D(8,7,15,16) 164.5645 -DE/DX = 0.0 ! ! D11 D(9,7,15,10) 177.7601 -DE/DX = 0.0 ! ! D12 D(9,7,15,16) 18.0927 -DE/DX = 0.0 ! ! D13 D(11,10,15,7) 35.7857 -DE/DX = 0.0 ! ! D14 D(11,10,15,16) -164.546 -DE/DX = 0.0 ! ! D15 D(12,10,15,7) -177.766 -DE/DX = 0.0 ! ! D16 D(12,10,15,16) -18.0977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989785 -1.195479 0.249944 2 1 0 -1.277164 -2.127906 -0.203640 3 1 0 -0.908734 -1.240332 1.320175 4 6 0 -1.000354 1.216029 0.190007 5 1 0 -0.919921 1.314755 1.256661 6 1 0 -1.295436 2.122256 -0.309403 7 6 0 0.985574 1.215152 -0.187270 8 1 0 0.904276 1.260219 -1.257483 9 1 0 1.272913 2.147455 0.266489 10 6 0 0.995656 -1.196336 -0.127641 11 1 0 0.915243 -1.294998 -1.194377 12 1 0 1.290825 -2.102555 0.371621 13 6 0 -1.392243 -0.005405 -0.343096 14 1 0 -1.713326 -0.032337 -1.369545 15 6 0 1.387828 0.025032 0.405536 16 1 0 1.708829 0.051732 1.432029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074232 1.801538 0.000000 4 C 2.412276 3.378384 2.705435 0.000000 5 H 2.705483 3.756597 2.555901 1.074228 0.000000 6 H 3.378411 4.251517 3.756602 1.075979 1.801562 7 C 3.147117 4.036867 3.448217 2.021448 2.392858 8 H 3.448226 4.165172 4.022944 2.392655 3.106700 9 H 4.036742 5.000262 4.164965 2.457875 2.546045 10 C 2.021026 2.457500 2.392657 3.147136 3.448378 11 H 2.392719 2.545966 3.106905 3.448375 4.023212 12 H 2.457391 2.631754 2.545828 4.036766 4.165177 13 C 1.389225 2.130188 2.127275 1.389128 2.127236 14 H 2.121121 2.437413 3.056340 2.121073 3.056322 15 C 2.677107 3.479715 2.777032 2.677376 2.777320 16 H 3.199278 4.042572 2.921229 3.199669 2.921697 6 7 8 9 10 6 H 0.000000 7 C 2.457796 0.000000 8 H 2.545721 1.074242 0.000000 9 H 2.632242 1.075941 1.801547 0.000000 10 C 4.036730 2.412247 2.705468 3.378335 0.000000 11 H 4.165082 2.705563 2.556020 3.756667 1.074303 12 H 5.000156 3.378272 3.756547 4.251348 1.075927 13 C 2.130129 2.677323 2.777032 3.479864 2.677088 14 H 2.437377 3.199698 2.921490 4.042984 3.199344 15 C 3.479855 1.389105 2.127238 2.130075 1.389179 16 H 4.042928 2.121031 3.056341 2.437327 2.121052 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 2.777089 3.479614 0.000000 14 H 2.921365 4.042571 1.075833 0.000000 15 C 2.127332 2.130067 2.879266 3.573704 0.000000 16 H 3.056382 2.437241 3.573651 4.423463 1.075845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977178 -1.206253 -0.256803 2 1 0 1.300561 -2.125956 0.198515 3 1 0 0.822869 -1.277944 -1.317475 4 6 0 0.977755 1.206022 -0.256673 5 1 0 0.823469 1.277957 -1.317327 6 1 0 1.301231 2.125561 0.198897 7 6 0 -0.977433 1.206259 0.256642 8 1 0 -0.822880 1.278164 1.317273 9 1 0 -1.300787 2.125833 -0.198851 10 6 0 -0.977502 -1.205989 0.256785 11 1 0 -0.823231 -1.277856 1.317522 12 1 0 -1.301055 -2.125515 -0.198631 13 6 0 1.412564 -0.000193 0.277801 14 1 0 1.803735 -0.000353 1.280000 15 6 0 -1.412599 0.000158 -0.277742 16 1 0 -1.803690 0.000085 -1.279984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908625 4.0322165 2.4711935 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03232 -0.95516 -0.87208 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63088 -0.60682 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50747 -0.50305 Alpha occ. eigenvalues -- -0.47905 -0.33692 -0.28119 Alpha virt. eigenvalues -- 0.14428 0.20652 0.28004 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34097 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41870 0.53033 0.53984 Alpha virt. eigenvalues -- 0.57318 0.57366 0.88001 0.88836 0.89364 Alpha virt. eigenvalues -- 0.93595 0.97942 0.98267 1.06961 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09163 1.12125 1.14682 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28963 1.29575 1.31549 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40632 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48862 1.61260 1.62765 1.67679 Alpha virt. eigenvalues -- 1.77696 1.95792 2.00058 2.28241 2.30772 Alpha virt. eigenvalues -- 2.75390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372869 0.387659 0.397070 -0.112834 0.000553 0.003385 2 H 0.387659 0.471740 -0.024068 0.003385 -0.000042 -0.000062 3 H 0.397070 -0.024068 0.474387 0.000556 0.001856 -0.000042 4 C -0.112834 0.003385 0.000556 5.372800 0.397086 0.387665 5 H 0.000553 -0.000042 0.001856 0.397086 0.474358 -0.024072 6 H 0.003385 -0.000062 -0.000042 0.387665 -0.024072 0.471739 7 C -0.018459 0.000187 0.000460 0.093186 -0.020939 -0.010524 8 H 0.000461 -0.000011 -0.000005 -0.020954 0.000957 -0.000562 9 H 0.000187 0.000000 -0.000011 -0.010520 -0.000562 -0.000290 10 C 0.093498 -0.010551 -0.020965 -0.018460 0.000460 0.000187 11 H -0.020963 -0.000562 0.000958 0.000460 -0.000005 -0.000011 12 H -0.010552 -0.000290 -0.000562 0.000187 -0.000011 0.000000 13 C 0.438363 -0.044483 -0.049744 0.438597 -0.049749 -0.044496 14 H -0.042387 -0.002377 0.002275 -0.042384 0.002275 -0.002378 15 C -0.055736 0.001080 -0.006368 -0.055682 -0.006369 0.001079 16 H 0.000217 -0.000016 0.000399 0.000216 0.000398 -0.000016 7 8 9 10 11 12 1 C -0.018459 0.000461 0.000187 0.093498 -0.020963 -0.010552 2 H 0.000187 -0.000011 0.000000 -0.010551 -0.000562 -0.000290 3 H 0.000460 -0.000005 -0.000011 -0.020965 0.000958 -0.000562 4 C 0.093186 -0.020954 -0.010520 -0.018460 0.000460 0.000187 5 H -0.020939 0.000957 -0.000562 0.000460 -0.000005 -0.000011 6 H -0.010524 -0.000562 -0.000290 0.000187 -0.000011 0.000000 7 C 5.372790 0.397085 0.387672 -0.112834 0.000554 0.003386 8 H 0.397085 0.474373 -0.024071 0.000554 0.001856 -0.000042 9 H 0.387672 -0.024071 0.471720 0.003385 -0.000042 -0.000062 10 C -0.112834 0.000554 0.003385 5.372880 0.397068 0.387665 11 H 0.000554 0.001856 -0.000042 0.397068 0.474402 -0.024068 12 H 0.003386 -0.000042 -0.000062 0.387665 -0.024068 0.471736 13 C -0.055688 -0.006373 0.001079 -0.055735 -0.006370 0.001081 14 H 0.000217 0.000398 -0.000016 0.000216 0.000398 -0.000016 15 C 0.438596 -0.049749 -0.044497 0.438363 -0.049735 -0.044497 16 H -0.042393 0.002275 -0.002378 -0.042398 0.002275 -0.002379 13 14 15 16 1 C 0.438363 -0.042387 -0.055736 0.000217 2 H -0.044483 -0.002377 0.001080 -0.000016 3 H -0.049744 0.002275 -0.006368 0.000399 4 C 0.438597 -0.042384 -0.055682 0.000216 5 H -0.049749 0.002275 -0.006369 0.000398 6 H -0.044496 -0.002378 0.001079 -0.000016 7 C -0.055688 0.000217 0.438596 -0.042393 8 H -0.006373 0.000398 -0.049749 0.002275 9 H 0.001079 -0.000016 -0.044497 -0.002378 10 C -0.055735 0.000216 0.438363 -0.042398 11 H -0.006370 0.000398 -0.049735 0.002275 12 H 0.001081 -0.000016 -0.044497 -0.002379 13 C 5.303536 0.407685 -0.052595 0.000011 14 H 0.407685 0.468751 0.000011 0.000004 15 C -0.052595 0.000011 5.303521 0.407690 16 H 0.000011 0.000004 0.407690 0.468779 Mulliken atomic charges: 1 1 C -0.433331 2 H 0.218411 3 H 0.223804 4 C -0.433303 5 H 0.223807 6 H 0.218399 7 C -0.433294 8 H 0.223807 9 H 0.218407 10 C -0.433333 11 H 0.223784 12 H 0.218425 13 C -0.225119 14 H 0.207330 15 C -0.225110 16 H 0.207317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 H 0.000000 3 H 0.000000 4 C 0.008903 5 H 0.000000 6 H 0.000000 7 C 0.008920 8 H 0.000000 9 H 0.000000 10 C 0.008876 11 H 0.000000 12 H 0.000000 13 C -0.017790 14 H 0.000000 15 C -0.017793 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6410 ZZ= -36.8745 XY= 0.0010 XZ= 2.0241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3233 ZZ= 2.0899 XY= 0.0010 XZ= 2.0241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0019 ZZZ= -0.0004 XYY= 0.0002 XXY= -0.0012 XXZ= -0.0002 XZZ= 0.0008 YZZ= 0.0005 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8005 YYYY= -308.1904 ZZZZ= -86.5001 XXXY= 0.0060 XXXZ= 13.2240 YYYX= -0.0001 YYYZ= -0.0007 ZZZX= 2.6550 ZZZY= -0.0008 XXYY= -111.4975 XXZZ= -73.4870 YYZZ= -68.8210 XXYZ= -0.0011 YYXZ= 4.0281 ZZXY= 0.0015 N-N= 2.317486381288D+02 E-N=-1.001838281395D+03 KE= 2.312270190771D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g scrf=check guess=read geom=connectivity||chai r_ts_guess(b)||0,1|C,-0.9897851584,-1.1954793645,0.2499441752|H,-1.277 1636018,-2.1279062763,-0.2036396861|H,-0.9087339919,-1.2403316592,1.32 01751936|C,-1.0003544309,1.2160285005,0.1900072289|H,-0.9199209502,1.3 14755438,1.2566606678|H,-1.2954357518,2.122255803,-0.3094031604|C,0.98 55743468,1.2151524363,-0.1872700221|H,0.9042764701,1.2602189855,-1.257 4826057|H,1.2729126281,2.1474549142,0.2664893157|C,0.9956558847,-1.196 3364369,-0.1276409861|H,0.9152434022,-1.2949983728,-1.194377475|H,1.29 08245969,-2.1025548704,0.3716210372|C,-1.392243216,-0.0054051467,-0.34 30964134|H,-1.7133257859,-0.0323373862,-1.3695449975|C,1.3878281233,0. 025031972,0.4055361461|H,1.7088293648,0.0517316236,1.4320286819||Versi on=IA32W-G03RevE.01|State=1-A|HF=-231.6193223|RMSD=3.949e-009|RMSF=4.0 37e-005|Thermal=0.|Dipole=-0.0001047,-0.0000355,0.0000208|PG=C01 [X(C6 H10)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:01:33 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; ----------------- chair_ts_guess(b) ----------------- Redundant internal coordinates taken from checkpoint file: H:\Comp Lab module3\chair_ts_guess(b).chk Charge = 0 Multiplicity = 1 C,0,-0.9897851584,-1.1954793645,0.2499441752 H,0,-1.2771636018,-2.1279062763,-0.2036396861 H,0,-0.9087339919,-1.2403316592,1.3201751936 C,0,-1.0003544309,1.2160285005,0.1900072289 H,0,-0.9199209502,1.314755438,1.2566606678 H,0,-1.2954357518,2.122255803,-0.3094031604 C,0,0.9855743468,1.2151524363,-0.1872700221 H,0,0.9042764701,1.2602189855,-1.2574826057 H,0,1.2729126281,2.1474549142,0.2664893157 C,0,0.9956558847,-1.1963364369,-0.1276409861 H,0,0.9152434022,-1.2949983728,-1.194377475 H,0,1.2908245969,-2.1025548704,0.3716210372 C,0,-1.392243216,-0.0054051467,-0.3430964134 H,0,-1.7133257859,-0.0323373862,-1.3695449975 C,0,1.3878281233,0.025031972,0.4055361461 H,0,1.7088293648,0.0517316236,1.4320286819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.021 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.3927 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.4574 calculate D2E/DX2 analytically ! ! R6 R(1,13) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.4575 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.3927 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R11 R(4,7) 2.0214 calculate D2E/DX2 analytically ! ! R12 R(4,8) 2.3927 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.4579 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.3891 calculate D2E/DX2 analytically ! ! R15 R(5,7) 2.3929 calculate D2E/DX2 analytically ! ! R16 R(6,7) 2.4578 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(7,13) 2.6773 calculate D2E/DX2 analytically ! ! R20 R(7,15) 1.3891 calculate D2E/DX2 analytically ! ! R21 R(8,13) 2.777 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(10,12) 1.0759 calculate D2E/DX2 analytically ! ! R24 R(10,13) 2.6771 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.3892 calculate D2E/DX2 analytically ! ! R26 R(11,13) 2.7771 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.0758 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.0758 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8254 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.014 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 118.8764 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 113.8285 calculate D2E/DX2 analytically ! ! A5 A(5,4,13) 118.8813 calculate D2E/DX2 analytically ! ! A6 A(6,4,13) 119.017 calculate D2E/DX2 analytically ! ! A7 A(8,7,9) 113.8291 calculate D2E/DX2 analytically ! ! A8 A(8,7,15) 118.8822 calculate D2E/DX2 analytically ! ! A9 A(9,7,15) 119.0168 calculate D2E/DX2 analytically ! ! A10 A(11,10,12) 113.8249 calculate D2E/DX2 analytically ! ! A11 A(11,10,15) 118.8802 calculate D2E/DX2 analytically ! ! A12 A(12,10,15) 119.011 calculate D2E/DX2 analytically ! ! A13 A(1,13,4) 120.5094 calculate D2E/DX2 analytically ! ! A14 A(1,13,14) 118.1841 calculate D2E/DX2 analytically ! ! A15 A(4,13,14) 118.1876 calculate D2E/DX2 analytically ! ! A16 A(7,15,10) 120.512 calculate D2E/DX2 analytically ! ! A17 A(7,15,16) 118.1848 calculate D2E/DX2 analytically ! ! A18 A(10,15,16) 118.1806 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,4) -177.7774 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,14) -18.0967 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,4) 35.7747 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,14) -164.5446 calculate D2E/DX2 analytically ! ! D5 D(5,4,13,1) -35.7757 calculate D2E/DX2 analytically ! ! D6 D(5,4,13,14) 164.5443 calculate D2E/DX2 analytically ! ! D7 D(6,4,13,1) 177.7551 calculate D2E/DX2 analytically ! ! D8 D(6,4,13,14) 18.0751 calculate D2E/DX2 analytically ! ! D9 D(8,7,15,10) -35.7681 calculate D2E/DX2 analytically ! ! D10 D(8,7,15,16) 164.5645 calculate D2E/DX2 analytically ! ! D11 D(9,7,15,10) 177.7601 calculate D2E/DX2 analytically ! ! D12 D(9,7,15,16) 18.0927 calculate D2E/DX2 analytically ! ! D13 D(11,10,15,7) 35.7857 calculate D2E/DX2 analytically ! ! D14 D(11,10,15,16) -164.546 calculate D2E/DX2 analytically ! ! D15 D(12,10,15,7) -177.766 calculate D2E/DX2 analytically ! ! D16 D(12,10,15,16) -18.0977 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 6 0 -0.989785 -1.195479 0.249944 2 1 0 -1.277164 -2.127906 -0.203640 3 1 0 -0.908734 -1.240332 1.320175 4 6 0 -1.000354 1.216029 0.190007 5 1 0 -0.919921 1.314755 1.256661 6 1 0 -1.295436 2.122256 -0.309403 7 6 0 0.985574 1.215152 -0.187270 8 1 0 0.904276 1.260219 -1.257483 9 1 0 1.272913 2.147455 0.266489 10 6 0 0.995656 -1.196336 -0.127641 11 1 0 0.915243 -1.294998 -1.194377 12 1 0 1.290825 -2.102555 0.371621 13 6 0 -1.392243 -0.005405 -0.343096 14 1 0 -1.713326 -0.032337 -1.369545 15 6 0 1.387828 0.025032 0.405536 16 1 0 1.708829 0.051732 1.432029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 H 1.074232 1.801538 0.000000 4 C 2.412276 3.378384 2.705435 0.000000 5 H 2.705483 3.756597 2.555901 1.074228 0.000000 6 H 3.378411 4.251517 3.756602 1.075979 1.801562 7 C 3.147117 4.036867 3.448217 2.021448 2.392858 8 H 3.448226 4.165172 4.022944 2.392655 3.106700 9 H 4.036742 5.000262 4.164965 2.457875 2.546045 10 C 2.021026 2.457500 2.392657 3.147136 3.448378 11 H 2.392719 2.545966 3.106905 3.448375 4.023212 12 H 2.457391 2.631754 2.545828 4.036766 4.165177 13 C 1.389225 2.130188 2.127275 1.389128 2.127236 14 H 2.121121 2.437413 3.056340 2.121073 3.056322 15 C 2.677107 3.479715 2.777032 2.677376 2.777320 16 H 3.199278 4.042572 2.921229 3.199669 2.921697 6 7 8 9 10 6 H 0.000000 7 C 2.457796 0.000000 8 H 2.545721 1.074242 0.000000 9 H 2.632242 1.075941 1.801547 0.000000 10 C 4.036730 2.412247 2.705468 3.378335 0.000000 11 H 4.165082 2.705563 2.556020 3.756667 1.074303 12 H 5.000156 3.378272 3.756547 4.251348 1.075927 13 C 2.130129 2.677323 2.777032 3.479864 2.677088 14 H 2.437377 3.199698 2.921490 4.042984 3.199344 15 C 3.479855 1.389105 2.127238 2.130075 1.389179 16 H 4.042928 2.121031 3.056341 2.437327 2.121052 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 2.777089 3.479614 0.000000 14 H 2.921365 4.042571 1.075833 0.000000 15 C 2.127332 2.130067 2.879266 3.573704 0.000000 16 H 3.056382 2.437241 3.573651 4.423463 1.075845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977178 -1.206253 -0.256803 2 1 0 1.300561 -2.125956 0.198515 3 1 0 0.822869 -1.277944 -1.317475 4 6 0 0.977755 1.206022 -0.256673 5 1 0 0.823469 1.277957 -1.317327 6 1 0 1.301231 2.125561 0.198897 7 6 0 -0.977433 1.206259 0.256642 8 1 0 -0.822880 1.278164 1.317273 9 1 0 -1.300787 2.125833 -0.198851 10 6 0 -0.977502 -1.205989 0.256785 11 1 0 -0.823231 -1.277856 1.317522 12 1 0 -1.301055 -2.125515 -0.198631 13 6 0 1.412564 -0.000193 0.277801 14 1 0 1.803735 -0.000353 1.280000 15 6 0 -1.412599 0.000158 -0.277742 16 1 0 -1.803690 0.000085 -1.279984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908625 4.0322165 2.4711935 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 231.7486381288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\Comp Lab module3\chair_ts_guess(b).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) = -231.619322331 A.U. after 1 cycles Convg = 0.1852D-08 -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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03232 -0.95516 -0.87208 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63088 -0.60682 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50747 -0.50305 Alpha occ. eigenvalues -- -0.47905 -0.33692 -0.28119 Alpha virt. eigenvalues -- 0.14428 0.20652 0.28004 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34097 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41870 0.53033 0.53984 Alpha virt. eigenvalues -- 0.57318 0.57366 0.88001 0.88836 0.89364 Alpha virt. eigenvalues -- 0.93595 0.97942 0.98267 1.06961 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09163 1.12125 1.14682 1.20025 Alpha virt. eigenvalues -- 1.26119 1.28963 1.29575 1.31549 1.33180 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40632 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45977 1.48862 1.61260 1.62765 1.67679 Alpha virt. eigenvalues -- 1.77696 1.95792 2.00058 2.28241 2.30772 Alpha virt. eigenvalues -- 2.75390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372869 0.387659 0.397070 -0.112834 0.000553 0.003385 2 H 0.387659 0.471740 -0.024068 0.003385 -0.000042 -0.000062 3 H 0.397070 -0.024068 0.474387 0.000556 0.001856 -0.000042 4 C -0.112834 0.003385 0.000556 5.372800 0.397086 0.387665 5 H 0.000553 -0.000042 0.001856 0.397086 0.474358 -0.024072 6 H 0.003385 -0.000062 -0.000042 0.387665 -0.024072 0.471739 7 C -0.018459 0.000187 0.000460 0.093186 -0.020939 -0.010524 8 H 0.000461 -0.000011 -0.000005 -0.020954 0.000957 -0.000562 9 H 0.000187 0.000000 -0.000011 -0.010520 -0.000562 -0.000290 10 C 0.093498 -0.010551 -0.020965 -0.018460 0.000460 0.000187 11 H -0.020963 -0.000562 0.000958 0.000460 -0.000005 -0.000011 12 H -0.010552 -0.000290 -0.000562 0.000187 -0.000011 0.000000 13 C 0.438363 -0.044483 -0.049744 0.438597 -0.049749 -0.044496 14 H -0.042387 -0.002377 0.002275 -0.042384 0.002275 -0.002378 15 C -0.055736 0.001080 -0.006368 -0.055682 -0.006369 0.001079 16 H 0.000217 -0.000016 0.000399 0.000216 0.000398 -0.000016 7 8 9 10 11 12 1 C -0.018459 0.000461 0.000187 0.093498 -0.020963 -0.010552 2 H 0.000187 -0.000011 0.000000 -0.010551 -0.000562 -0.000290 3 H 0.000460 -0.000005 -0.000011 -0.020965 0.000958 -0.000562 4 C 0.093186 -0.020954 -0.010520 -0.018460 0.000460 0.000187 5 H -0.020939 0.000957 -0.000562 0.000460 -0.000005 -0.000011 6 H -0.010524 -0.000562 -0.000290 0.000187 -0.000011 0.000000 7 C 5.372790 0.397085 0.387672 -0.112834 0.000554 0.003386 8 H 0.397085 0.474373 -0.024071 0.000554 0.001856 -0.000042 9 H 0.387672 -0.024071 0.471720 0.003385 -0.000042 -0.000062 10 C -0.112834 0.000554 0.003385 5.372880 0.397068 0.387665 11 H 0.000554 0.001856 -0.000042 0.397068 0.474402 -0.024068 12 H 0.003386 -0.000042 -0.000062 0.387665 -0.024068 0.471736 13 C -0.055688 -0.006373 0.001079 -0.055735 -0.006370 0.001081 14 H 0.000217 0.000398 -0.000016 0.000216 0.000398 -0.000016 15 C 0.438596 -0.049749 -0.044497 0.438363 -0.049735 -0.044497 16 H -0.042393 0.002275 -0.002378 -0.042398 0.002275 -0.002379 13 14 15 16 1 C 0.438363 -0.042387 -0.055736 0.000217 2 H -0.044483 -0.002377 0.001080 -0.000016 3 H -0.049744 0.002275 -0.006368 0.000399 4 C 0.438597 -0.042384 -0.055682 0.000216 5 H -0.049749 0.002275 -0.006369 0.000398 6 H -0.044496 -0.002378 0.001079 -0.000016 7 C -0.055688 0.000217 0.438596 -0.042393 8 H -0.006373 0.000398 -0.049749 0.002275 9 H 0.001079 -0.000016 -0.044497 -0.002378 10 C -0.055735 0.000216 0.438363 -0.042398 11 H -0.006370 0.000398 -0.049735 0.002275 12 H 0.001081 -0.000016 -0.044497 -0.002379 13 C 5.303536 0.407685 -0.052595 0.000011 14 H 0.407685 0.468751 0.000011 0.000004 15 C -0.052595 0.000011 5.303521 0.407690 16 H 0.000011 0.000004 0.407690 0.468779 Mulliken atomic charges: 1 1 C -0.433331 2 H 0.218411 3 H 0.223804 4 C -0.433303 5 H 0.223807 6 H 0.218399 7 C -0.433294 8 H 0.223807 9 H 0.218407 10 C -0.433333 11 H 0.223784 12 H 0.218425 13 C -0.225119 14 H 0.207330 15 C -0.225109 16 H 0.207317 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 H 0.000000 3 H 0.000000 4 C 0.008903 5 H 0.000000 6 H 0.000000 7 C 0.008920 8 H 0.000000 9 H 0.000000 10 C 0.008876 11 H 0.000000 12 H 0.000000 13 C -0.017790 14 H 0.000000 15 C -0.017793 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084107 2 H 0.017960 3 H -0.009704 4 C 0.084045 5 H -0.009672 6 H 0.018011 7 C 0.084091 8 H -0.009675 9 H 0.018020 10 C 0.084132 11 H -0.009714 12 H 0.017963 13 C -0.212183 14 H 0.027427 15 C -0.212221 16 H 0.027415 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092363 2 H 0.000000 3 H 0.000000 4 C 0.092384 5 H 0.000000 6 H 0.000000 7 C 0.092435 8 H 0.000000 9 H 0.000000 10 C 0.092380 11 H 0.000000 12 H 0.000000 13 C -0.184756 14 H 0.000000 15 C -0.184806 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6410 ZZ= -36.8745 XY= 0.0010 XZ= 2.0241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3233 ZZ= 2.0899 XY= 0.0010 XZ= 2.0241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0019 ZZZ= -0.0004 XYY= 0.0002 XXY= -0.0012 XXZ= -0.0002 XZZ= 0.0008 YZZ= 0.0005 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8005 YYYY= -308.1904 ZZZZ= -86.5001 XXXY= 0.0060 XXXZ= 13.2240 YYYX= -0.0001 YYYZ= -0.0007 ZZZX= 2.6550 ZZZY= -0.0008 XXYY= -111.4975 XXZZ= -73.4870 YYZZ= -68.8210 XXYZ= -0.0011 YYXZ= 4.0281 ZZXY= 0.0015 N-N= 2.317486381288D+02 E-N=-1.001838281413D+03 KE= 2.312270190903D+02 Exact polarizability: 64.152 0.001 70.950 5.785 -0.001 49.772 Approx polarizability: 63.850 0.001 69.209 7.386 -0.001 45.882 Full mass-weighted force constant matrix: Low frequencies --- -817.7931 -6.8603 -2.6760 0.0002 0.0008 0.0009 Low frequencies --- 4.0586 209.4181 395.6177 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0300173 2.5558207 0.4530884 Diagonal vibrational hyperpolarizability: 0.0132461 -0.0545964 0.0043502 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 -- -817.7931 209.4180 395.6177 Red. masses -- 9.8886 2.2193 6.7617 Frc consts -- 3.8965 0.0573 0.6235 IR Inten -- 5.8206 1.5742 0.0000 Raman Activ -- 0.0003 0.0000 17.0121 Depolar (P) -- 0.2783 0.6230 0.3808 Depolar (U) -- 0.4354 0.7677 0.5516 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 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 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 15 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 16 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.0182 421.9715 497.0710 Red. masses -- 4.3762 1.9981 1.8040 Frc consts -- 0.4527 0.2096 0.2626 IR Inten -- 0.0002 6.3608 0.0000 Raman Activ -- 17.2491 0.0003 3.8766 Depolar (P) -- 0.7500 0.7494 0.5440 Depolar (U) -- 0.8571 0.8568 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 -0.05 -0.05 0.06 0.00 0.09 -0.06 2 1 -0.16 0.14 -0.05 0.02 0.02 0.16 -0.05 -0.04 -0.28 3 1 -0.25 0.23 0.04 -0.18 -0.24 0.09 -0.02 0.36 -0.08 4 6 0.20 0.17 -0.04 -0.05 0.05 0.06 0.00 -0.09 -0.06 5 1 0.26 0.23 -0.04 -0.18 0.24 0.09 -0.02 -0.36 -0.08 6 1 0.16 0.14 0.05 0.02 -0.02 0.16 -0.05 0.04 -0.28 7 6 0.20 -0.17 -0.04 -0.05 -0.05 0.06 0.00 -0.09 0.06 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 -0.25 -0.23 0.04 -0.18 0.24 0.09 0.02 0.36 0.08 12 1 -0.16 -0.14 -0.05 0.02 -0.02 0.16 0.05 -0.04 0.28 13 6 0.00 0.12 0.00 0.09 0.00 -0.14 0.00 0.00 0.11 14 1 0.00 0.11 0.00 0.37 0.00 -0.25 -0.10 0.00 0.15 15 6 0.00 -0.12 0.00 0.09 0.00 -0.14 0.00 0.00 -0.11 16 1 0.00 -0.11 0.00 0.37 0.00 -0.25 0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 527.8773 574.5169 876.0330 Red. masses -- 1.5779 2.6365 1.6014 Frc consts -- 0.2591 0.5127 0.7241 IR Inten -- 1.2841 0.0000 170.6749 Raman Activ -- 0.0000 36.1318 0.0283 Depolar (P) -- 0.3903 0.7494 0.7236 Depolar (U) -- 0.5615 0.8567 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.34 -0.03 0.10 3 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 4 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.34 0.03 0.11 7 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 8 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 9 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 10 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 13 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.14 0.00 -0.01 14 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.30 0.00 0.17 15 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 16 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.35 0.00 0.19 10 11 12 A A A Frequencies -- 876.5724 904.9111 909.5323 Red. masses -- 1.3916 1.1811 1.1445 Frc consts -- 0.6300 0.5698 0.5578 IR Inten -- 0.4921 30.1677 0.0088 Raman Activ -- 9.7358 0.0002 0.7410 Depolar (P) -- 0.7226 0.6828 0.7500 Depolar (U) -- 0.8389 0.8115 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 -0.32 0.02 0.16 -0.42 -0.02 0.16 -0.21 0.11 0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.28 -0.20 -0.07 4 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 5 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.28 -0.20 0.07 6 1 -0.33 -0.02 0.16 0.42 -0.02 -0.16 0.21 0.11 -0.26 7 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 8 1 -0.13 0.06 0.04 -0.17 -0.03 0.05 -0.29 0.19 0.07 9 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 10 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 11 1 -0.13 -0.06 0.04 0.17 -0.03 -0.05 0.29 0.19 -0.07 12 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 -0.20 -0.11 0.25 13 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.01 0.00 14 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 15 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 16 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 1019.0480 1087.3226 1097.2278 Red. masses -- 1.2971 1.9446 1.2730 Frc consts -- 0.7936 1.3545 0.9030 IR Inten -- 3.4969 0.0000 38.6058 Raman Activ -- 0.0000 36.1786 0.0000 Depolar (P) -- 0.3558 0.1283 0.4584 Depolar (U) -- 0.5249 0.2273 0.6286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 3 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 5 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 -0.25 -0.08 0.05 6 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 7 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 8 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 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 -0.24 -0.08 0.05 12 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 13 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 14 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 15 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 16 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 16 17 18 A A A Frequencies -- 1107.3163 1135.4739 1137.0286 Red. masses -- 1.0526 1.7020 1.0261 Frc consts -- 0.7604 1.2929 0.7816 IR Inten -- 0.0000 4.2667 2.7613 Raman Activ -- 3.5495 0.0000 0.0000 Depolar (P) -- 0.7500 0.2580 0.7499 Depolar (U) -- 0.8571 0.4102 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 3 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 6 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 7 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 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 0.09 -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 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 13 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 14 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 16 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.7879 1221.8523 1247.0212 Red. masses -- 1.2576 1.1707 1.2331 Frc consts -- 1.0053 1.0298 1.1298 IR Inten -- 0.0000 0.0000 0.0003 Raman Activ -- 20.9246 12.4422 7.7222 Depolar (P) -- 0.6626 0.0851 0.7500 Depolar (U) -- 0.7970 0.1569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 3 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 5 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 6 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 7 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 8 1 -0.16 0.00 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 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 12 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 13 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 14 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 15 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 16 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1266.8358 1368.0307 1391.6294 Red. masses -- 1.3425 1.4596 1.8737 Frc consts -- 1.2694 1.6095 2.1380 IR Inten -- 6.1987 2.9347 0.0000 Raman Activ -- 0.0003 0.0001 23.8540 Depolar (P) -- 0.6431 0.7069 0.2100 Depolar (U) -- 0.7828 0.8283 0.3471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 -0.01 0.05 0.06 0.03 0.01 0.08 2 1 0.23 -0.03 -0.13 0.14 0.09 0.02 -0.12 -0.10 -0.06 3 1 0.40 0.08 -0.06 0.19 0.19 0.02 0.19 0.39 0.03 4 6 -0.07 0.04 0.02 0.01 0.05 -0.06 0.03 -0.01 0.08 5 1 0.40 -0.08 -0.06 -0.19 0.19 -0.02 0.19 -0.39 0.03 6 1 0.23 0.03 -0.13 -0.14 0.09 -0.02 -0.12 0.10 -0.06 7 6 -0.07 -0.04 0.02 -0.01 0.05 0.06 -0.03 -0.01 -0.08 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 -0.07 -0.19 0.19 -0.02 -0.19 0.39 -0.03 12 1 0.23 0.03 -0.13 -0.14 0.09 -0.02 0.12 -0.10 0.06 13 6 0.03 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.14 14 1 0.02 0.00 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.17 15 6 0.03 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.14 16 1 0.03 0.00 0.00 0.00 -0.52 0.00 0.02 0.00 0.17 25 26 27 A A A Frequencies -- 1412.0657 1414.4522 1575.3094 Red. masses -- 1.3648 1.9629 1.4001 Frc consts -- 1.6034 2.3138 2.0472 IR Inten -- 0.0002 1.1770 4.9254 Raman Activ -- 26.1315 0.0035 0.0000 Depolar (P) -- 0.7500 0.7475 0.2714 Depolar (U) -- 0.8571 0.8555 0.4269 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 0.04 0.03 0.08 0.02 -0.01 0.02 2 1 -0.05 0.03 0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 3 1 0.07 0.20 0.04 0.12 0.38 0.05 0.00 -0.14 0.03 4 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 5 1 -0.07 0.19 -0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 6 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 7 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 0.02 -0.01 0.02 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 0.08 -0.20 0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 12 1 -0.05 -0.03 0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 13 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 14 1 0.00 -0.62 0.00 -0.03 0.01 -0.17 0.00 -0.50 0.00 15 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 16 1 0.00 0.62 0.00 -0.03 -0.01 -0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9749 1677.7996 1679.4783 Red. masses -- 1.2435 1.4334 1.2234 Frc consts -- 1.8896 2.3774 2.0332 IR Inten -- 0.0000 0.1971 11.5012 Raman Activ -- 18.3484 0.0007 0.0006 Depolar (P) -- 0.7500 0.7357 0.7479 Depolar (U) -- 0.8571 0.8477 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 3 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 4 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 5 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 1 0.07 -0.19 0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 7 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 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 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 16 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.7181 1732.2886 3299.3767 Red. masses -- 1.2188 2.5214 1.0604 Frc consts -- 2.0285 4.4579 6.8010 IR Inten -- 0.0003 0.0000 18.9563 Raman Activ -- 18.7304 3.3788 0.4558 Depolar (P) -- 0.7470 0.7500 0.7076 Depolar (U) -- 0.8552 0.8571 0.8288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 2 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.12 0.35 -0.18 3 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.29 4 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 5 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.23 6 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 7 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 8 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.22 9 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.10 0.28 -0.15 10 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.01 0.03 -0.01 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.29 12 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.12 -0.34 -0.18 13 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 15 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 16 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 34 35 36 A A A Frequencies -- 3299.8359 3304.1592 3306.1713 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7932 6.8399 6.8078 IR Inten -- 0.1652 0.0225 41.9682 Raman Activ -- 47.9141 148.5507 0.0553 Depolar (P) -- 0.7499 0.2683 0.4776 Depolar (U) -- 0.8571 0.4231 0.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 0.10 -0.29 0.15 -0.10 0.30 -0.15 0.11 -0.30 0.16 3 1 -0.05 -0.01 -0.30 0.04 0.01 0.23 -0.05 -0.01 -0.33 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 5 1 0.06 -0.01 0.35 0.04 -0.01 0.22 0.06 -0.02 0.34 6 1 -0.12 -0.35 -0.19 -0.10 -0.28 -0.15 -0.11 -0.31 -0.16 7 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 8 1 0.06 0.01 0.34 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 9 1 -0.12 0.34 -0.18 0.10 -0.29 0.15 0.11 -0.32 0.17 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 -0.30 -0.04 0.01 -0.24 0.06 -0.02 0.34 12 1 0.10 0.29 0.15 0.10 0.30 0.16 -0.11 -0.30 -0.16 13 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 14 1 0.01 0.00 0.03 0.14 0.00 0.35 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3316.9426 3319.5254 3372.6307 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0353 7.4700 IR Inten -- 26.5361 0.0304 6.3378 Raman Activ -- 0.3451 319.6024 0.0329 Depolar (P) -- 0.1400 0.1418 0.5408 Depolar (U) -- 0.2456 0.2484 0.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 0.03 0.01 0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 4 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 0.03 -0.01 0.20 -0.04 0.02 -0.27 -0.06 0.03 -0.36 6 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 7 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 8 1 0.04 0.01 0.22 0.04 0.01 0.26 0.06 0.03 0.35 9 1 -0.02 0.08 -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 0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 12 1 -0.02 -0.08 -0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 13 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 14 1 -0.22 0.00 -0.56 0.22 0.00 0.54 0.00 0.00 0.00 15 6 0.02 0.00 0.05 0.02 0.00 0.04 0.00 0.00 0.00 16 1 -0.24 0.00 -0.59 -0.20 0.00 -0.50 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.2569 3378.6054 3383.1242 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4897 7.5003 IR Inten -- 0.0019 0.0162 43.2261 Raman Activ -- 124.3393 94.2968 0.0375 Depolar (P) -- 0.6427 0.7461 0.7019 Depolar (U) -- 0.7825 0.8546 0.8248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.02 -0.05 -0.01 0.02 -0.04 2 1 0.08 -0.23 0.11 0.11 -0.33 0.16 0.09 -0.27 0.13 3 1 0.05 0.02 0.27 0.07 0.03 0.43 0.06 0.03 0.36 4 6 -0.01 -0.03 -0.05 0.01 0.02 0.03 -0.01 -0.02 -0.04 5 1 0.07 -0.03 0.41 -0.04 0.02 -0.30 0.06 -0.03 0.37 6 1 0.11 0.33 0.16 -0.08 -0.22 -0.11 0.09 0.27 0.13 7 6 0.01 -0.02 0.03 0.01 -0.02 0.05 -0.01 0.02 -0.04 8 1 -0.05 -0.02 -0.29 -0.06 -0.03 -0.42 0.06 0.03 0.37 9 1 -0.08 0.24 -0.12 -0.11 0.32 -0.15 0.09 -0.28 0.13 10 6 0.01 0.03 0.05 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 11 1 -0.07 0.03 -0.40 0.05 -0.02 0.32 0.05 -0.03 0.35 12 1 -0.11 -0.33 -0.16 0.08 0.24 0.11 0.09 0.26 0.13 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.06 0.00 0.16 0.01 0.00 0.03 0.06 0.00 0.16 15 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.11594 447.58043 730.31156 X 0.99990 0.00008 0.01381 Y -0.00008 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19352 0.11860 Rotational constants (GHZ): 4.59086 4.03222 2.47119 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.1 (Joules/Mol) 95.77106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.31 569.20 602.87 607.12 715.17 (Kelvin) 759.50 826.60 1260.41 1261.19 1301.96 1308.61 1466.18 1564.41 1578.66 1593.18 1633.69 1635.93 1675.87 1757.97 1794.18 1822.69 1968.29 2002.24 2031.65 2035.08 2266.52 2310.64 2413.98 2416.39 2418.18 2492.37 4747.06 4747.72 4753.94 4756.84 4772.33 4776.05 4852.46 4860.55 4861.05 4867.56 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124114 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= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.853 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.891 7.784 Vibration 1 0.642 1.826 2.049 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.816138D-57 -57.088236 -131.450522 Total V=0 0.129525D+14 13.112355 30.192313 Vib (Bot) 0.217606D-69 -69.662330 -160.403442 Vib (Bot) 1 0.948641D+00 -0.022898 -0.052725 Vib (Bot) 2 0.451967D+00 -0.344893 -0.794146 Vib (Bot) 3 0.419364D+00 -0.377409 -0.869017 Vib (Bot) 4 0.415489D+00 -0.381440 -0.878299 Vib (Bot) 5 0.331502D+00 -0.479514 -1.104122 Vib (Bot) 6 0.303565D+00 -0.517749 -1.192160 Vib (Bot) 7 0.266690D+00 -0.573993 -1.321667 Vib (V=0) 0.345351D+01 0.538261 1.239392 Vib (V=0) 1 0.157234D+01 0.196547 0.452567 Vib (V=0) 2 0.117400D+01 0.069668 0.160416 Vib (V=0) 3 0.115258D+01 0.061673 0.142006 Vib (V=0) 4 0.115010D+01 0.060736 0.139850 Vib (V=0) 5 0.109991D+01 0.041358 0.095229 Vib (V=0) 6 0.108494D+01 0.035405 0.081522 Vib (V=0) 7 0.106668D+01 0.028033 0.064549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128321D+06 5.108296 11.762287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122598 -0.000044451 0.000005773 2 1 -0.000004665 0.000002309 0.000003038 3 1 -0.000013948 -0.000003922 0.000005965 4 6 0.000017884 0.000021025 0.000019549 5 1 0.000000850 0.000002930 0.000002464 6 1 -0.000000385 0.000001007 0.000002100 7 6 -0.000031936 0.000014788 -0.000058418 8 1 0.000017699 0.000003034 0.000006528 9 1 -0.000000627 0.000027349 0.000010802 10 6 -0.000146699 -0.000065881 -0.000087175 11 1 0.000017264 0.000004824 0.000046650 12 1 0.000019842 -0.000038169 0.000010958 13 6 0.000022847 0.000023364 -0.000043882 14 1 -0.000031741 0.000001047 -0.000009510 15 6 -0.000029354 0.000047075 0.000084532 16 1 0.000040369 0.000003671 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146699 RMS 0.000040377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106505 RMS 0.000023834 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 --- -0.04969 0.00946 0.01201 0.01548 0.02134 Eigenvalues --- 0.02336 0.02550 0.02670 0.03187 0.03483 Eigenvalues --- 0.03542 0.04164 0.04302 0.04707 0.06826 Eigenvalues --- 0.09476 0.10930 0.12151 0.12566 0.12776 Eigenvalues --- 0.12808 0.13905 0.14422 0.14629 0.16084 Eigenvalues --- 0.18356 0.20393 0.24362 0.34169 0.35921 Eigenvalues --- 0.36227 0.37402 0.37460 0.39047 0.39163 Eigenvalues --- 0.39607 0.39858 0.41306 0.43341 0.48881 Eigenvalues --- 0.51149 0.550311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01787 -0.01226 0.38816 0.09750 0.19818 R6 R7 R8 R9 R10 1 -0.14225 0.21132 0.07984 0.01225 0.01786 R11 R12 R13 R14 R15 1 -0.38813 -0.09734 -0.19833 0.14218 -0.07972 R16 R17 R18 R19 R20 1 -0.21141 0.01143 0.01622 -0.12762 0.13824 R21 R22 R23 R24 R25 1 0.05665 -0.01145 -0.01621 0.12759 -0.13830 R26 R27 R28 A1 A2 1 -0.05656 0.00000 0.00000 0.02314 0.07162 A3 A4 A5 A6 A7 1 0.06412 -0.02312 -0.06406 -0.07158 -0.01638 A8 A9 A10 A11 A12 1 -0.06772 -0.06304 0.01640 0.06777 0.06309 A13 A14 A15 A16 A17 1 -0.00001 0.02111 -0.02111 -0.00002 -0.02056 A18 D1 D2 D3 D4 1 0.02057 0.17479 0.17058 -0.12424 -0.12845 D5 D6 D7 D8 D9 1 -0.12432 -0.12849 0.17474 0.17057 -0.10920 D10 D11 D12 D13 D14 1 -0.11325 0.16633 0.16229 -0.10917 -0.11329 D15 D16 1 0.16637 0.16225 Angle between quadratic step and forces= 69.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030009 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R2 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R3 3.81919 -0.00005 0.00000 -0.00112 -0.00112 3.81806 R4 4.52158 -0.00001 0.00000 -0.00088 -0.00088 4.52070 R5 4.64380 -0.00001 0.00000 -0.00049 -0.00049 4.64331 R6 2.62525 0.00006 0.00000 0.00008 0.00008 2.62534 R7 4.64400 -0.00002 0.00000 -0.00069 -0.00069 4.64331 R8 4.52147 -0.00001 0.00000 -0.00077 -0.00077 4.52070 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R11 3.81998 -0.00002 0.00000 -0.00192 -0.00192 3.81806 R12 4.52146 0.00001 0.00000 -0.00076 -0.00076 4.52070 R13 4.64471 0.00000 0.00000 -0.00140 -0.00140 4.64331 R14 2.62507 0.00003 0.00000 0.00027 0.00027 2.62534 R15 4.52185 0.00000 0.00000 -0.00115 -0.00115 4.52070 R16 4.64456 -0.00001 0.00000 -0.00125 -0.00125 4.64331 R17 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 R18 2.03323 0.00003 0.00000 0.00010 0.00010 2.03333 R19 5.05941 0.00000 0.00000 -0.00106 -0.00106 5.05834 R20 2.62503 0.00005 0.00000 0.00031 0.00031 2.62534 R21 5.24783 0.00000 0.00000 -0.00030 -0.00030 5.24753 R22 2.03014 -0.00004 0.00000 -0.00012 -0.00012 2.03002 R23 2.03321 0.00005 0.00000 0.00012 0.00012 2.03333 R24 5.05896 -0.00001 0.00000 -0.00062 -0.00062 5.05834 R25 2.62517 0.00011 0.00000 0.00017 0.00017 2.62534 R26 5.24794 0.00001 0.00000 -0.00041 -0.00041 5.24753 R27 2.03303 0.00002 0.00000 0.00003 0.00003 2.03306 R28 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 A1 1.98663 0.00000 0.00000 -0.00012 -0.00012 1.98651 A2 2.07719 -0.00001 0.00000 -0.00011 -0.00011 2.07707 A3 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A4 1.98668 0.00000 0.00000 -0.00017 -0.00017 1.98651 A5 2.07487 0.00000 0.00000 -0.00012 -0.00013 2.07474 A6 2.07724 0.00000 0.00000 -0.00016 -0.00016 2.07708 A7 1.98669 0.00000 0.00000 -0.00018 -0.00018 1.98651 A8 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A9 2.07724 0.00001 0.00000 -0.00016 -0.00016 2.07708 A10 1.98662 0.00000 0.00000 -0.00011 -0.00011 1.98651 A11 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A12 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A13 2.10329 0.00000 0.00000 -0.00014 -0.00014 2.10314 A14 2.06270 0.00000 0.00000 0.00013 0.00013 2.06283 A15 2.06276 0.00000 0.00000 0.00007 0.00007 2.06283 A16 2.10333 -0.00001 0.00000 -0.00019 -0.00019 2.10314 A17 2.06271 0.00001 0.00000 0.00011 0.00011 2.06283 A18 2.06264 0.00001 0.00000 0.00019 0.00019 2.06283 D1 -3.10280 -0.00003 0.00000 0.00012 0.00012 -3.10268 D2 -0.31585 0.00000 0.00000 0.00028 0.00028 -0.31556 D3 0.62439 0.00001 0.00000 0.00065 0.00065 0.62503 D4 -2.87184 0.00003 0.00000 0.00081 0.00081 -2.87103 D5 -0.62440 0.00001 0.00000 -0.00063 -0.00063 -0.62503 D6 2.87184 -0.00002 0.00000 -0.00080 -0.00080 2.87104 D7 3.10241 0.00002 0.00000 0.00027 0.00027 3.10268 D8 0.31547 -0.00001 0.00000 0.00009 0.00009 0.31556 D9 -0.62427 0.00001 0.00000 -0.00076 -0.00076 -0.62503 D10 2.87219 -0.00002 0.00000 -0.00116 -0.00116 2.87104 D11 3.10250 0.00001 0.00000 0.00018 0.00018 3.10268 D12 0.31578 -0.00002 0.00000 -0.00021 -0.00021 0.31557 D13 0.62458 0.00000 0.00000 0.00045 0.00045 0.62503 D14 -2.87187 0.00003 0.00000 0.00083 0.00083 -2.87104 D15 -3.10260 -0.00003 0.00000 -0.00008 -0.00008 -3.10268 D16 -0.31586 0.00000 0.00000 0.00030 0.00030 -0.31557 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000974 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.463016D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,10) 2.021 -DE/DX = -0.0001 ! ! R4 R(1,11) 2.3927 -DE/DX = 0.0 ! ! R5 R(1,12) 2.4574 -DE/DX = 0.0 ! ! R6 R(1,13) 1.3892 -DE/DX = 0.0001 ! ! R7 R(2,10) 2.4575 -DE/DX = 0.0 ! ! R8 R(3,10) 2.3927 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,6) 1.076 -DE/DX = 0.0 ! ! R11 R(4,7) 2.0214 -DE/DX = 0.0 ! ! R12 R(4,8) 2.3927 -DE/DX = 0.0 ! ! R13 R(4,9) 2.4579 -DE/DX = 0.0 ! ! R14 R(4,13) 1.3891 -DE/DX = 0.0 ! ! R15 R(5,7) 2.3929 -DE/DX = 0.0 ! ! R16 R(6,7) 2.4578 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0759 -DE/DX = 0.0 ! ! R19 R(7,13) 2.6773 -DE/DX = 0.0 ! ! R20 R(7,15) 1.3891 -DE/DX = 0.0001 ! ! R21 R(8,13) 2.777 -DE/DX = 0.0 ! ! R22 R(10,11) 1.0743 -DE/DX = 0.0 ! ! R23 R(10,12) 1.0759 -DE/DX = 0.0 ! ! R24 R(10,13) 2.6771 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3892 -DE/DX = 0.0001 ! ! R26 R(11,13) 2.7771 -DE/DX = 0.0 ! ! R27 R(13,14) 1.0758 -DE/DX = 0.0 ! ! R28 R(15,16) 1.0758 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8254 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.014 -DE/DX = 0.0 ! ! A3 A(3,1,13) 118.8764 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.8285 -DE/DX = 0.0 ! ! A5 A(5,4,13) 118.8813 -DE/DX = 0.0 ! ! A6 A(6,4,13) 119.017 -DE/DX = 0.0 ! ! A7 A(8,7,9) 113.8291 -DE/DX = 0.0 ! ! A8 A(8,7,15) 118.8822 -DE/DX = 0.0 ! ! A9 A(9,7,15) 119.0168 -DE/DX = 0.0 ! ! A10 A(11,10,12) 113.8249 -DE/DX = 0.0 ! ! A11 A(11,10,15) 118.8802 -DE/DX = 0.0 ! ! A12 A(12,10,15) 119.011 -DE/DX = 0.0 ! ! A13 A(1,13,4) 120.5094 -DE/DX = 0.0 ! ! A14 A(1,13,14) 118.1841 -DE/DX = 0.0 ! ! A15 A(4,13,14) 118.1876 -DE/DX = 0.0 ! ! A16 A(7,15,10) 120.512 -DE/DX = 0.0 ! ! A17 A(7,15,16) 118.1848 -DE/DX = 0.0 ! ! A18 A(10,15,16) 118.1806 -DE/DX = 0.0 ! ! D1 D(2,1,13,4) -177.7774 -DE/DX = 0.0 ! ! D2 D(2,1,13,14) -18.0967 -DE/DX = 0.0 ! ! D3 D(3,1,13,4) 35.7747 -DE/DX = 0.0 ! ! D4 D(3,1,13,14) -164.5446 -DE/DX = 0.0 ! ! D5 D(5,4,13,1) -35.7757 -DE/DX = 0.0 ! ! D6 D(5,4,13,14) 164.5443 -DE/DX = 0.0 ! ! D7 D(6,4,13,1) 177.7551 -DE/DX = 0.0 ! ! D8 D(6,4,13,14) 18.0751 -DE/DX = 0.0 ! ! D9 D(8,7,15,10) -35.7681 -DE/DX = 0.0 ! ! D10 D(8,7,15,16) 164.5645 -DE/DX = 0.0 ! ! D11 D(9,7,15,10) 177.7601 -DE/DX = 0.0 ! ! D12 D(9,7,15,16) 18.0927 -DE/DX = 0.0 ! ! D13 D(11,10,15,7) 35.7857 -DE/DX = 0.0 ! ! D14 D(11,10,15,16) -164.546 -DE/DX = 0.0 ! ! D15 D(12,10,15,7) -177.766 -DE/DX = 0.0 ! ! 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:01:50 2011.